Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-32328.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 32329. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 21-Dec-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- -------- NAD_3305 -------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 4.6669 3.9335 5.1234 C 5.1373 5.2525 5.1934 C 3.3664 3.7156 4.643 C 3.0485 6.022 4.2936 C -3.4303 -9.5257 -2.6445 C -4.1456 -5.1573 -3.0198 C -0.095 -2.1957 -2.5376 C 0.8126 3.7001 0.1614 C 4.3433 6.3486 4.7833 C -4.8536 -7.1707 -2.8322 C -5.5318 -8.3994 -2.7277 C -3.4581 -7.1801 -2.8171 C -0.1797 -3.7335 -2.6273 C 0.3623 3.9527 1.6188 C 0.103 -4.2911 -4.0467 C 0.0755 5.437 1.9061 C -1.0518 -5.2836 -4.2922 C 0.1188 5.4613 3.4405 C -1.6619 -5.4766 -2.892 C 1.2136 4.4007 3.7738 C 4.819 7.661 4.8651 N -6.8375 -8.4922 -2.7027 N 4.1544 8.706 4.522 N -4.7911 -9.5377 -2.6467 N -2.7658 -8.3441 -2.7241 N -5.2659 -5.9018 -2.9636 N -3.0289 -5.9103 -2.9083 N 2.5524 4.7446 4.2389 O 1.4003 -4.8792 -4.122 O -1.158 5.8619 1.3285 O -0.6523 -6.5186 -4.8804 O -1.1609 5.1065 3.97 O -0.6759 -0.3192 0.5414 O 2.3542 1.8576 -1.8417 O 5.9359 7.9285 5.289 O -1.7318 0.1791 -1.4861 O 0.1658 2.3427 -2.4389 O -1.4948 -4.1894 -2.2882 O 1.3768 3.6232 2.5715 O -0.4055 -1.7457 -1.3134 O 0.8162 2.3951 -0.1207 O 0.6847 0.3291 -1.3067 P -0.5312 -0.3578 -0.8925 P 0.9829 1.7431 -1.4126 H 5.2561 3.1509 5.4177 H 6.0856 5.3892 5.5554 H 3.0502 2.7414 4.6093 H 2.4727 6.7931 3.9639 H -2.9063 -10.3987 -2.5809 H -4.1576 -4.1409 -3.1307 H 0.9297 -1.9079 -2.7955 H -0.7703 -1.7725 -3.2893 H 1.8105 4.1233 0.0118 H 0.1151 4.2256 -0.4995 H 0.5198 -4.1613 -1.8983 H -0.5288 3.3481 1.8301 H 0.0723 -3.5153 -4.818 H 0.8763 6.0674 1.5052 H -1.7919 -4.823 -4.9547 H 0.3043 6.4692 3.8092 H -1.0625 -6.1965 -2.3183 H 0.7716 3.7468 4.5346 H -7.2444 -9.3296 -2.7955 H -7.369 -7.7303 -2.5858 H 4.5355 9.556 4.6092 H 3.2865 8.6318 4.1841 H 2.0211 -4.1385 -3.9524 H -1.2331 6.8138 1.5455 H -0.2535 -6.2702 -5.7409 H -1.0599 5.1652 4.9431 H -0.0159 -0.5809 1.0609 H 2.7026 2.6509 -1.9981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4021 estimate D2E/DX2 ! ! R2 R(1,3) 1.4034 estimate D2E/DX2 ! ! R3 R(1,45) 1.0229 estimate D2E/DX2 ! ! R4 R(2,9) 1.4142 estimate D2E/DX2 ! ! R5 R(2,46) 1.0242 estimate D2E/DX2 ! ! R6 R(3,28) 1.3729 estimate D2E/DX2 ! ! R7 R(3,47) 1.0248 estimate D2E/DX2 ! ! R8 R(4,9) 1.4223 estimate D2E/DX2 ! ! R9 R(4,28) 1.3714 estimate D2E/DX2 ! ! R10 R(4,48) 1.0173 estimate D2E/DX2 ! ! R11 R(5,24) 1.3609 estimate D2E/DX2 ! ! R12 R(5,25) 1.358 estimate D2E/DX2 ! ! R13 R(5,49) 1.0202 estimate D2E/DX2 ! ! R14 R(6,26) 1.3463 estimate D2E/DX2 ! ! R15 R(6,27) 1.3515 estimate D2E/DX2 ! ! R16 R(6,50) 1.0225 estimate D2E/DX2 ! ! R17 R(7,13) 1.5427 estimate D2E/DX2 ! ! R18 R(7,40) 1.3407 estimate D2E/DX2 ! ! R19 R(7,51) 1.0951 estimate D2E/DX2 ! ! R20 R(7,52) 1.0955 estimate D2E/DX2 ! ! R21 R(8,14) 1.5462 estimate D2E/DX2 ! ! R22 R(8,41) 1.3351 estimate D2E/DX2 ! ! R23 R(8,53) 1.0942 estimate D2E/DX2 ! ! R24 R(8,54) 1.0952 estimate D2E/DX2 ! ! R25 R(9,21) 1.3983 estimate D2E/DX2 ! ! R26 R(10,11) 1.4073 estimate D2E/DX2 ! ! R27 R(10,12) 1.3956 estimate D2E/DX2 ! ! R28 R(10,26) 1.3407 estimate D2E/DX2 ! ! R29 R(11,22) 1.3092 estimate D2E/DX2 ! ! R30 R(11,24) 1.3605 estimate D2E/DX2 ! ! R31 R(12,25) 1.3575 estimate D2E/DX2 ! ! R32 R(12,27) 1.3435 estimate D2E/DX2 ! ! R33 R(13,15) 1.551 estimate D2E/DX2 ! ! R34 R(13,38) 1.4326 estimate D2E/DX2 ! ! R35 R(13,55) 1.0972 estimate D2E/DX2 ! ! R36 R(14,16) 1.5388 estimate D2E/DX2 ! ! R37 R(14,39) 1.4302 estimate D2E/DX2 ! ! R38 R(14,56) 1.0974 estimate D2E/DX2 ! ! R39 R(15,17) 1.5424 estimate D2E/DX2 ! ! R40 R(15,29) 1.4264 estimate D2E/DX2 ! ! R41 R(15,57) 1.0944 estimate D2E/DX2 ! ! R42 R(16,18) 1.5352 estimate D2E/DX2 ! ! R43 R(16,30) 1.4268 estimate D2E/DX2 ! ! R44 R(16,58) 1.0952 estimate D2E/DX2 ! ! R45 R(17,19) 1.5395 estimate D2E/DX2 ! ! R46 R(17,31) 1.4251 estimate D2E/DX2 ! ! R47 R(17,59) 1.0949 estimate D2E/DX2 ! ! R48 R(18,20) 1.5603 estimate D2E/DX2 ! ! R49 R(18,32) 1.4296 estimate D2E/DX2 ! ! R50 R(18,60) 1.0891 estimate D2E/DX2 ! ! R51 R(19,27) 1.4342 estimate D2E/DX2 ! ! R52 R(19,38) 1.4316 estimate D2E/DX2 ! ! R53 R(19,61) 1.0985 estimate D2E/DX2 ! ! R54 R(20,28) 1.4584 estimate D2E/DX2 ! ! R55 R(20,39) 1.4411 estimate D2E/DX2 ! ! R56 R(20,62) 1.0963 estimate D2E/DX2 ! ! R57 R(21,23) 1.2851 estimate D2E/DX2 ! ! R58 R(21,35) 1.2242 estimate D2E/DX2 ! ! R59 R(22,63) 0.9356 estimate D2E/DX2 ! ! R60 R(22,64) 0.9363 estimate D2E/DX2 ! ! R61 R(23,65) 0.9356 estimate D2E/DX2 ! ! R62 R(23,66) 0.9343 estimate D2E/DX2 ! ! R63 R(29,67) 0.9812 estimate D2E/DX2 ! ! R64 R(30,68) 0.9792 estimate D2E/DX2 ! ! R65 R(31,69) 0.9804 estimate D2E/DX2 ! ! R66 R(32,70) 0.9801 estimate D2E/DX2 ! ! R67 R(33,43) 1.4417 estimate D2E/DX2 ! ! R68 R(33,71) 0.8798 estimate D2E/DX2 ! ! R69 R(34,44) 1.4414 estimate D2E/DX2 ! ! R70 R(34,72) 0.8804 estimate D2E/DX2 ! ! R71 R(36,43) 1.4429 estimate D2E/DX2 ! ! R72 R(37,44) 1.4424 estimate D2E/DX2 ! ! R73 R(40,43) 1.4558 estimate D2E/DX2 ! ! R74 R(41,44) 1.4567 estimate D2E/DX2 ! ! R75 R(42,43) 1.4566 estimate D2E/DX2 ! ! R76 R(42,44) 1.449 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.2969 estimate D2E/DX2 ! ! A2 A(2,1,45) 120.8063 estimate D2E/DX2 ! ! A3 A(3,1,45) 120.8966 estimate D2E/DX2 ! ! A4 A(1,2,9) 121.7537 estimate D2E/DX2 ! ! A5 A(1,2,46) 116.9897 estimate D2E/DX2 ! ! A6 A(9,2,46) 121.2566 estimate D2E/DX2 ! ! A7 A(1,3,28) 122.2645 estimate D2E/DX2 ! ! A8 A(1,3,47) 116.4095 estimate D2E/DX2 ! ! A9 A(28,3,47) 121.326 estimate D2E/DX2 ! ! A10 A(9,4,28) 123.8428 estimate D2E/DX2 ! ! A11 A(9,4,48) 116.9239 estimate D2E/DX2 ! ! A12 A(28,4,48) 119.2323 estimate D2E/DX2 ! ! A13 A(24,5,25) 119.7946 estimate D2E/DX2 ! ! A14 A(24,5,49) 120.4093 estimate D2E/DX2 ! ! A15 A(25,5,49) 119.7959 estimate D2E/DX2 ! ! A16 A(26,6,27) 112.0876 estimate D2E/DX2 ! ! A17 A(26,6,50) 122.9878 estimate D2E/DX2 ! ! A18 A(27,6,50) 124.9242 estimate D2E/DX2 ! ! A19 A(13,7,40) 112.0204 estimate D2E/DX2 ! ! A20 A(13,7,51) 107.4355 estimate D2E/DX2 ! ! A21 A(13,7,52) 108.139 estimate D2E/DX2 ! ! A22 A(40,7,51) 110.091 estimate D2E/DX2 ! ! A23 A(40,7,52) 110.7384 estimate D2E/DX2 ! ! A24 A(51,7,52) 108.28 estimate D2E/DX2 ! ! A25 A(14,8,41) 111.0774 estimate D2E/DX2 ! ! A26 A(14,8,53) 109.3472 estimate D2E/DX2 ! ! A27 A(14,8,54) 107.7547 estimate D2E/DX2 ! ! A28 A(41,8,53) 110.2847 estimate D2E/DX2 ! ! A29 A(41,8,54) 110.0722 estimate D2E/DX2 ! ! A30 A(53,8,54) 108.2243 estimate D2E/DX2 ! ! A31 A(2,9,4) 115.6561 estimate D2E/DX2 ! ! A32 A(2,9,21) 121.2958 estimate D2E/DX2 ! ! A33 A(4,9,21) 123.048 estimate D2E/DX2 ! ! A34 A(11,10,12) 118.3712 estimate D2E/DX2 ! ! A35 A(11,10,26) 133.2683 estimate D2E/DX2 ! ! A36 A(12,10,26) 108.3575 estimate D2E/DX2 ! ! A37 A(10,11,22) 122.95 estimate D2E/DX2 ! ! A38 A(10,11,24) 118.1993 estimate D2E/DX2 ! ! A39 A(22,11,24) 118.8505 estimate D2E/DX2 ! ! A40 A(10,12,25) 121.0947 estimate D2E/DX2 ! ! A41 A(10,12,27) 108.2005 estimate D2E/DX2 ! ! A42 A(25,12,27) 130.7047 estimate D2E/DX2 ! ! A43 A(7,13,15) 113.6762 estimate D2E/DX2 ! ! A44 A(7,13,38) 110.7231 estimate D2E/DX2 ! ! A45 A(7,13,55) 108.3627 estimate D2E/DX2 ! ! A46 A(15,13,38) 105.6367 estimate D2E/DX2 ! ! A47 A(15,13,55) 110.5905 estimate D2E/DX2 ! ! A48 A(38,13,55) 107.6924 estimate D2E/DX2 ! ! A49 A(8,14,16) 112.8209 estimate D2E/DX2 ! ! A50 A(8,14,39) 112.5613 estimate D2E/DX2 ! ! A51 A(8,14,56) 109.1461 estimate D2E/DX2 ! ! A52 A(16,14,39) 103.301 estimate D2E/DX2 ! ! A53 A(16,14,56) 110.1292 estimate D2E/DX2 ! ! A54 A(39,14,56) 108.712 estimate D2E/DX2 ! ! A55 A(13,15,17) 103.9185 estimate D2E/DX2 ! ! A56 A(13,15,29) 111.2429 estimate D2E/DX2 ! ! A57 A(13,15,57) 112.6446 estimate D2E/DX2 ! ! A58 A(17,15,29) 114.0324 estimate D2E/DX2 ! ! A59 A(17,15,57) 108.8431 estimate D2E/DX2 ! ! A60 A(29,15,57) 106.2951 estimate D2E/DX2 ! ! A61 A(14,16,18) 101.3391 estimate D2E/DX2 ! ! A62 A(14,16,30) 111.8886 estimate D2E/DX2 ! ! A63 A(14,16,58) 110.524 estimate D2E/DX2 ! ! A64 A(18,16,30) 115.1056 estimate D2E/DX2 ! ! A65 A(18,16,58) 109.6415 estimate D2E/DX2 ! ! A66 A(30,16,58) 108.2126 estimate D2E/DX2 ! ! A67 A(15,17,19) 103.4514 estimate D2E/DX2 ! ! A68 A(15,17,31) 114.4231 estimate D2E/DX2 ! ! A69 A(15,17,59) 109.3724 estimate D2E/DX2 ! ! A70 A(19,17,31) 112.2012 estimate D2E/DX2 ! ! A71 A(19,17,59) 109.5841 estimate D2E/DX2 ! ! A72 A(31,17,59) 107.7172 estimate D2E/DX2 ! ! A73 A(16,18,20) 102.8578 estimate D2E/DX2 ! ! A74 A(16,18,32) 109.938 estimate D2E/DX2 ! ! A75 A(16,18,60) 110.9652 estimate D2E/DX2 ! ! A76 A(20,18,32) 112.3496 estimate D2E/DX2 ! ! A77 A(20,18,60) 115.9267 estimate D2E/DX2 ! ! A78 A(32,18,60) 104.8766 estimate D2E/DX2 ! ! A79 A(17,19,27) 113.9095 estimate D2E/DX2 ! ! A80 A(17,19,38) 102.9813 estimate D2E/DX2 ! ! A81 A(17,19,61) 109.9333 estimate D2E/DX2 ! ! A82 A(27,19,38) 112.8265 estimate D2E/DX2 ! ! A83 A(27,19,61) 109.1378 estimate D2E/DX2 ! ! A84 A(38,19,61) 107.776 estimate D2E/DX2 ! ! A85 A(18,20,28) 123.5008 estimate D2E/DX2 ! ! A86 A(18,20,39) 105.5443 estimate D2E/DX2 ! ! A87 A(18,20,62) 105.7119 estimate D2E/DX2 ! ! A88 A(28,20,39) 106.818 estimate D2E/DX2 ! ! A89 A(28,20,62) 106.8254 estimate D2E/DX2 ! ! A90 A(39,20,62) 107.629 estimate D2E/DX2 ! ! A91 A(9,21,23) 124.8651 estimate D2E/DX2 ! ! A92 A(9,21,35) 122.3912 estimate D2E/DX2 ! ! A93 A(23,21,35) 112.7426 estimate D2E/DX2 ! ! A94 A(11,22,63) 119.687 estimate D2E/DX2 ! ! A95 A(11,22,64) 120.7196 estimate D2E/DX2 ! ! A96 A(63,22,64) 119.5915 estimate D2E/DX2 ! ! A97 A(21,23,65) 120.2145 estimate D2E/DX2 ! ! A98 A(21,23,66) 120.8228 estimate D2E/DX2 ! ! A99 A(65,23,66) 118.9627 estimate D2E/DX2 ! ! A100 A(5,24,11) 122.4887 estimate D2E/DX2 ! ! A101 A(5,25,12) 120.0369 estimate D2E/DX2 ! ! A102 A(6,26,10) 105.7583 estimate D2E/DX2 ! ! A103 A(6,27,12) 105.5598 estimate D2E/DX2 ! ! A104 A(6,27,19) 128.3164 estimate D2E/DX2 ! ! A105 A(12,27,19) 126.1235 estimate D2E/DX2 ! ! A106 A(3,28,4) 118.1585 estimate D2E/DX2 ! ! A107 A(3,28,20) 117.479 estimate D2E/DX2 ! ! A108 A(4,28,20) 124.3621 estimate D2E/DX2 ! ! A109 A(15,29,67) 104.7776 estimate D2E/DX2 ! ! A110 A(16,30,68) 105.4319 estimate D2E/DX2 ! ! A111 A(17,31,69) 104.8763 estimate D2E/DX2 ! ! A112 A(18,32,70) 105.1071 estimate D2E/DX2 ! ! A113 A(43,33,71) 120.2683 estimate D2E/DX2 ! ! A114 A(44,34,72) 120.0607 estimate D2E/DX2 ! ! A115 A(13,38,19) 107.0651 estimate D2E/DX2 ! ! A116 A(14,39,20) 110.5566 estimate D2E/DX2 ! ! A117 A(7,40,43) 127.1559 estimate D2E/DX2 ! ! A118 A(8,41,44) 128.6957 estimate D2E/DX2 ! ! A119 A(43,42,44) 130.7493 estimate D2E/DX2 ! ! A120 A(33,43,36) 108.4021 estimate D2E/DX2 ! ! A121 A(33,43,40) 108.7692 estimate D2E/DX2 ! ! A122 A(33,43,42) 110.7302 estimate D2E/DX2 ! ! A123 A(36,43,40) 107.9175 estimate D2E/DX2 ! ! A124 A(36,43,42) 113.7093 estimate D2E/DX2 ! ! A125 A(40,43,42) 107.1751 estimate D2E/DX2 ! ! A126 A(34,44,37) 107.1033 estimate D2E/DX2 ! ! A127 A(34,44,41) 109.7146 estimate D2E/DX2 ! ! A128 A(34,44,42) 107.1613 estimate D2E/DX2 ! ! A129 A(37,44,41) 112.343 estimate D2E/DX2 ! ! A130 A(37,44,42) 109.943 estimate D2E/DX2 ! ! A131 A(41,44,42) 110.3907 estimate D2E/DX2 ! ! D1 D(3,1,2,9) -0.6192 estimate D2E/DX2 ! ! D2 D(3,1,2,46) 179.4247 estimate D2E/DX2 ! ! D3 D(45,1,2,9) 179.5577 estimate D2E/DX2 ! ! D4 D(45,1,2,46) -0.3985 estimate D2E/DX2 ! ! D5 D(2,1,3,28) 0.2713 estimate D2E/DX2 ! ! D6 D(2,1,3,47) -179.6498 estimate D2E/DX2 ! ! D7 D(45,1,3,28) -179.9057 estimate D2E/DX2 ! ! D8 D(45,1,3,47) 0.1732 estimate D2E/DX2 ! ! D9 D(1,2,9,4) -0.2775 estimate D2E/DX2 ! ! D10 D(1,2,9,21) 179.5944 estimate D2E/DX2 ! ! D11 D(46,2,9,4) 179.6769 estimate D2E/DX2 ! ! D12 D(46,2,9,21) -0.4513 estimate D2E/DX2 ! ! D13 D(1,3,28,4) 0.9955 estimate D2E/DX2 ! ! D14 D(1,3,28,20) -179.224 estimate D2E/DX2 ! ! D15 D(47,3,28,4) -179.0872 estimate D2E/DX2 ! ! D16 D(47,3,28,20) 0.6933 estimate D2E/DX2 ! ! D17 D(28,4,9,2) 1.6453 estimate D2E/DX2 ! ! D18 D(28,4,9,21) -178.224 estimate D2E/DX2 ! ! D19 D(48,4,9,2) -177.9929 estimate D2E/DX2 ! ! D20 D(48,4,9,21) 2.1377 estimate D2E/DX2 ! ! D21 D(9,4,28,3) -2.0123 estimate D2E/DX2 ! ! D22 D(9,4,28,20) 178.2236 estimate D2E/DX2 ! ! D23 D(48,4,28,3) 177.6181 estimate D2E/DX2 ! ! D24 D(48,4,28,20) -2.146 estimate D2E/DX2 ! ! D25 D(25,5,24,11) 0.0622 estimate D2E/DX2 ! ! D26 D(49,5,24,11) 179.8976 estimate D2E/DX2 ! ! D27 D(24,5,25,12) -0.5639 estimate D2E/DX2 ! ! D28 D(49,5,25,12) 179.5997 estimate D2E/DX2 ! ! D29 D(27,6,26,10) -0.9173 estimate D2E/DX2 ! ! D30 D(50,6,26,10) 179.3 estimate D2E/DX2 ! ! D31 D(26,6,27,12) 1.788 estimate D2E/DX2 ! ! D32 D(26,6,27,19) -178.3971 estimate D2E/DX2 ! ! D33 D(50,6,27,12) -178.4343 estimate D2E/DX2 ! ! D34 D(50,6,27,19) 1.3806 estimate D2E/DX2 ! ! D35 D(40,7,13,15) 177.102 estimate D2E/DX2 ! ! D36 D(40,7,13,38) 58.3804 estimate D2E/DX2 ! ! D37 D(40,7,13,55) -59.5204 estimate D2E/DX2 ! ! D38 D(51,7,13,15) -61.8734 estimate D2E/DX2 ! ! D39 D(51,7,13,38) 179.405 estimate D2E/DX2 ! ! D40 D(51,7,13,55) 61.5042 estimate D2E/DX2 ! ! D41 D(52,7,13,15) 54.7963 estimate D2E/DX2 ! ! D42 D(52,7,13,38) -63.9253 estimate D2E/DX2 ! ! D43 D(52,7,13,55) 178.1739 estimate D2E/DX2 ! ! D44 D(13,7,40,43) -174.9169 estimate D2E/DX2 ! ! D45 D(51,7,40,43) 65.6055 estimate D2E/DX2 ! ! D46 D(52,7,40,43) -54.1049 estimate D2E/DX2 ! ! D47 D(41,8,14,16) -168.6597 estimate D2E/DX2 ! ! D48 D(41,8,14,39) 74.9096 estimate D2E/DX2 ! ! D49 D(41,8,14,56) -45.8863 estimate D2E/DX2 ! ! D50 D(53,8,14,16) 69.3951 estimate D2E/DX2 ! ! D51 D(53,8,14,39) -47.0355 estimate D2E/DX2 ! ! D52 D(53,8,14,56) -167.8315 estimate D2E/DX2 ! ! D53 D(54,8,14,16) -48.0215 estimate D2E/DX2 ! ! D54 D(54,8,14,39) -164.4522 estimate D2E/DX2 ! ! D55 D(54,8,14,56) 74.7518 estimate D2E/DX2 ! ! D56 D(14,8,41,44) 170.1819 estimate D2E/DX2 ! ! D57 D(53,8,41,44) -68.4205 estimate D2E/DX2 ! ! D58 D(54,8,41,44) 50.9221 estimate D2E/DX2 ! ! D59 D(2,9,21,23) -179.458 estimate D2E/DX2 ! ! D60 D(2,9,21,35) 0.1218 estimate D2E/DX2 ! ! D61 D(4,9,21,23) 0.4042 estimate D2E/DX2 ! ! D62 D(4,9,21,35) 179.984 estimate D2E/DX2 ! ! D63 D(12,10,11,22) 178.4461 estimate D2E/DX2 ! ! D64 D(12,10,11,24) -1.4177 estimate D2E/DX2 ! ! D65 D(26,10,11,22) -2.2623 estimate D2E/DX2 ! ! D66 D(26,10,11,24) 177.8738 estimate D2E/DX2 ! ! D67 D(11,10,12,25) 0.9633 estimate D2E/DX2 ! ! D68 D(11,10,12,27) -179.1251 estimate D2E/DX2 ! ! D69 D(26,10,12,25) -178.4931 estimate D2E/DX2 ! ! D70 D(26,10,12,27) 1.4185 estimate D2E/DX2 ! ! D71 D(11,10,26,6) -179.6545 estimate D2E/DX2 ! ! D72 D(12,10,26,6) -0.3113 estimate D2E/DX2 ! ! D73 D(10,11,22,63) 168.4489 estimate D2E/DX2 ! ! D74 D(10,11,22,64) -12.0615 estimate D2E/DX2 ! ! D75 D(24,11,22,63) -11.6881 estimate D2E/DX2 ! ! D76 D(24,11,22,64) 167.8015 estimate D2E/DX2 ! ! D77 D(10,11,24,5) 0.9385 estimate D2E/DX2 ! ! D78 D(22,11,24,5) -178.9311 estimate D2E/DX2 ! ! D79 D(10,12,25,5) 0.0336 estimate D2E/DX2 ! ! D80 D(27,12,25,5) -179.8556 estimate D2E/DX2 ! ! D81 D(10,12,27,6) -1.8994 estimate D2E/DX2 ! ! D82 D(10,12,27,19) 178.2805 estimate D2E/DX2 ! ! D83 D(25,12,27,6) 178.0008 estimate D2E/DX2 ! ! D84 D(25,12,27,19) -1.8194 estimate D2E/DX2 ! ! D85 D(7,13,15,17) -132.0332 estimate D2E/DX2 ! ! D86 D(7,13,15,29) 104.84 estimate D2E/DX2 ! ! D87 D(7,13,15,57) -14.3925 estimate D2E/DX2 ! ! D88 D(38,13,15,17) -10.4357 estimate D2E/DX2 ! ! D89 D(38,13,15,29) -133.5625 estimate D2E/DX2 ! ! D90 D(38,13,15,57) 107.205 estimate D2E/DX2 ! ! D91 D(55,13,15,17) 105.8135 estimate D2E/DX2 ! ! D92 D(55,13,15,29) -17.3134 estimate D2E/DX2 ! ! D93 D(55,13,15,57) -136.5459 estimate D2E/DX2 ! ! D94 D(7,13,38,19) 157.0531 estimate D2E/DX2 ! ! D95 D(15,13,38,19) 33.5667 estimate D2E/DX2 ! ! D96 D(55,13,38,19) -84.6376 estimate D2E/DX2 ! ! D97 D(8,14,16,18) -162.1481 estimate D2E/DX2 ! ! D98 D(8,14,16,30) 74.6959 estimate D2E/DX2 ! ! D99 D(8,14,16,58) -45.9719 estimate D2E/DX2 ! ! D100 D(39,14,16,18) -40.3312 estimate D2E/DX2 ! ! D101 D(39,14,16,30) -163.4872 estimate D2E/DX2 ! ! D102 D(39,14,16,58) 75.845 estimate D2E/DX2 ! ! D103 D(56,14,16,18) 75.6292 estimate D2E/DX2 ! ! D104 D(56,14,16,30) -47.5268 estimate D2E/DX2 ! ! D105 D(56,14,16,58) -168.1946 estimate D2E/DX2 ! ! D106 D(8,14,39,20) 153.3531 estimate D2E/DX2 ! ! D107 D(16,14,39,20) 31.3619 estimate D2E/DX2 ! ! D108 D(56,14,39,20) -85.6023 estimate D2E/DX2 ! ! D109 D(13,15,17,19) -14.1225 estimate D2E/DX2 ! ! D110 D(13,15,17,31) -136.4878 estimate D2E/DX2 ! ! D111 D(13,15,17,59) 102.5845 estimate D2E/DX2 ! ! D112 D(29,15,17,19) 107.1571 estimate D2E/DX2 ! ! D113 D(29,15,17,31) -15.2082 estimate D2E/DX2 ! ! D114 D(29,15,17,59) -136.1358 estimate D2E/DX2 ! ! D115 D(57,15,17,19) -134.3672 estimate D2E/DX2 ! ! D116 D(57,15,17,31) 103.2675 estimate D2E/DX2 ! ! D117 D(57,15,17,59) -17.6602 estimate D2E/DX2 ! ! D118 D(13,15,29,67) -63.1767 estimate D2E/DX2 ! ! D119 D(17,15,29,67) 179.6997 estimate D2E/DX2 ! ! D120 D(57,15,29,67) 59.7802 estimate D2E/DX2 ! ! D121 D(14,16,18,20) 34.2318 estimate D2E/DX2 ! ! D122 D(14,16,18,32) -85.6164 estimate D2E/DX2 ! ! D123 D(14,16,18,60) 158.8232 estimate D2E/DX2 ! ! D124 D(30,16,18,20) 155.1525 estimate D2E/DX2 ! ! D125 D(30,16,18,32) 35.3043 estimate D2E/DX2 ! ! D126 D(30,16,18,60) -80.256 estimate D2E/DX2 ! ! D127 D(58,16,18,20) -82.5915 estimate D2E/DX2 ! ! D128 D(58,16,18,32) 157.5603 estimate D2E/DX2 ! ! D129 D(58,16,18,60) 41.9999 estimate D2E/DX2 ! ! D130 D(14,16,30,68) -178.4917 estimate D2E/DX2 ! ! D131 D(18,16,30,68) 66.5318 estimate D2E/DX2 ! ! D132 D(58,16,30,68) -56.4892 estimate D2E/DX2 ! ! D133 D(15,17,19,27) 156.5594 estimate D2E/DX2 ! ! D134 D(15,17,19,38) 34.0331 estimate D2E/DX2 ! ! D135 D(15,17,19,61) -80.604 estimate D2E/DX2 ! ! D136 D(31,17,19,27) -79.6065 estimate D2E/DX2 ! ! D137 D(31,17,19,38) 157.8673 estimate D2E/DX2 ! ! D138 D(31,17,19,61) 43.2301 estimate D2E/DX2 ! ! D139 D(59,17,19,27) 40.0016 estimate D2E/DX2 ! ! D140 D(59,17,19,38) -82.5246 estimate D2E/DX2 ! ! D141 D(59,17,19,61) 162.8382 estimate D2E/DX2 ! ! D142 D(15,17,31,69) -60.4469 estimate D2E/DX2 ! ! D143 D(19,17,31,69) -177.9159 estimate D2E/DX2 ! ! D144 D(59,17,31,69) 61.3911 estimate D2E/DX2 ! ! D145 D(16,18,20,28) 106.1067 estimate D2E/DX2 ! ! D146 D(16,18,20,39) -16.8673 estimate D2E/DX2 ! ! D147 D(16,18,20,62) -130.746 estimate D2E/DX2 ! ! D148 D(32,18,20,28) -135.7273 estimate D2E/DX2 ! ! D149 D(32,18,20,39) 101.2987 estimate D2E/DX2 ! ! D150 D(32,18,20,62) -12.58 estimate D2E/DX2 ! ! D151 D(60,18,20,28) -15.1612 estimate D2E/DX2 ! ! D152 D(60,18,20,39) -138.1352 estimate D2E/DX2 ! ! D153 D(60,18,20,62) 107.9861 estimate D2E/DX2 ! ! D154 D(16,18,32,70) -178.6788 estimate D2E/DX2 ! ! D155 D(20,18,32,70) 67.4246 estimate D2E/DX2 ! ! D156 D(60,18,32,70) -59.3268 estimate D2E/DX2 ! ! D157 D(17,19,27,6) -84.5027 estimate D2E/DX2 ! ! D158 D(17,19,27,12) 95.2765 estimate D2E/DX2 ! ! D159 D(38,19,27,6) 32.4465 estimate D2E/DX2 ! ! D160 D(38,19,27,12) -147.7743 estimate D2E/DX2 ! ! D161 D(61,19,27,6) 152.2269 estimate D2E/DX2 ! ! D162 D(61,19,27,12) -27.9939 estimate D2E/DX2 ! ! D163 D(17,19,38,13) -42.6729 estimate D2E/DX2 ! ! D164 D(27,19,38,13) -165.9229 estimate D2E/DX2 ! ! D165 D(61,19,38,13) 73.5149 estimate D2E/DX2 ! ! D166 D(18,20,28,3) 172.6442 estimate D2E/DX2 ! ! D167 D(18,20,28,4) -7.5903 estimate D2E/DX2 ! ! D168 D(39,20,28,3) -64.9578 estimate D2E/DX2 ! ! D169 D(39,20,28,4) 114.8078 estimate D2E/DX2 ! ! D170 D(62,20,28,3) 49.9992 estimate D2E/DX2 ! ! D171 D(62,20,28,4) -130.2352 estimate D2E/DX2 ! ! D172 D(18,20,39,14) -9.1015 estimate D2E/DX2 ! ! D173 D(28,20,39,14) -142.1469 estimate D2E/DX2 ! ! D174 D(62,20,39,14) 103.4383 estimate D2E/DX2 ! ! D175 D(9,21,23,65) 179.6277 estimate D2E/DX2 ! ! D176 D(9,21,23,66) -0.28 estimate D2E/DX2 ! ! D177 D(35,21,23,65) 0.0124 estimate D2E/DX2 ! ! D178 D(35,21,23,66) -179.8953 estimate D2E/DX2 ! ! D179 D(71,33,43,36) -177.4584 estimate D2E/DX2 ! ! D180 D(71,33,43,40) 65.4447 estimate D2E/DX2 ! ! D181 D(71,33,43,42) -52.0769 estimate D2E/DX2 ! ! D182 D(72,34,44,37) 59.157 estimate D2E/DX2 ! ! D183 D(72,34,44,41) -63.0356 estimate D2E/DX2 ! ! D184 D(72,34,44,42) 177.0952 estimate D2E/DX2 ! ! D185 D(7,40,43,33) -171.3524 estimate D2E/DX2 ! ! D186 D(7,40,43,36) 71.2421 estimate D2E/DX2 ! ! D187 D(7,40,43,42) -51.5949 estimate D2E/DX2 ! ! D188 D(8,41,44,34) 72.3252 estimate D2E/DX2 ! ! D189 D(8,41,44,37) -46.6903 estimate D2E/DX2 ! ! D190 D(8,41,44,42) -169.797 estimate D2E/DX2 ! ! D191 D(44,42,43,33) -76.6303 estimate D2E/DX2 ! ! D192 D(44,42,43,36) 45.7043 estimate D2E/DX2 ! ! D193 D(44,42,43,40) 164.8759 estimate D2E/DX2 ! ! D194 D(43,42,44,34) 178.5912 estimate D2E/DX2 ! ! D195 D(43,42,44,37) -65.3376 estimate D2E/DX2 ! ! D196 D(43,42,44,41) 59.1557 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 413 maximum allowed number of steps= 432. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H28N7O14P2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.495143 -0.784970 3.278577 2 6 0 8.776503 -0.988419 2.746916 3 6 0 6.605182 0.039260 2.572759 4 6 0 8.197939 0.402933 0.877622 5 6 0 -9.960872 0.413735 2.326937 6 6 0 -6.861514 1.347185 -0.715771 7 6 0 -2.686249 -1.473521 -0.568350 8 6 0 3.632172 -0.131850 -1.638987 9 6 0 9.177905 -0.398616 1.525825 10 6 0 -8.683789 1.802291 0.314970 11 6 0 -9.895187 2.283030 0.845993 12 6 0 -8.146521 0.628617 0.845600 13 6 0 -4.004874 -1.632780 0.216453 14 6 0 4.305649 1.036825 -0.883196 15 6 0 -4.973450 -2.676486 -0.398420 16 6 0 5.524727 1.606616 -1.629606 17 6 0 -6.331501 -1.946226 -0.434557 18 6 0 6.237481 2.370439 -0.504704 19 6 0 -6.106039 -0.725511 0.475967 20 6 0 5.947015 1.490538 0.750665 21 6 0 10.461161 -0.601205 1.008537 22 7 0 -10.462979 3.389343 0.436390 23 7 0 10.900587 -0.092156 -0.086547 24 7 0 -10.496416 1.562198 1.830802 25 7 0 -8.781958 -0.048118 1.836092 26 7 0 -7.872262 2.234797 -0.660595 27 7 0 -6.991985 0.370335 0.208999 28 7 0 6.947129 0.641058 1.387160 29 8 0 -4.982952 -3.883432 0.361653 30 8 0 5.138764 2.400680 -2.750400 31 8 0 -7.437686 -2.737870 -0.009750 32 8 0 5.689741 3.685588 -0.385322 33 8 0 -0.032147 0.843081 0.394995 34 8 0 1.850412 -2.697773 -1.480494 35 8 0 11.295606 -1.293559 1.576921 36 8 0 -0.929229 0.742099 -1.763484 37 8 0 1.136307 -1.098971 -3.001991 38 8 0 -4.732137 -0.398767 0.241420 39 8 0 4.849812 0.634402 0.376708 40 8 0 -1.901650 -0.520653 -0.044878 41 8 0 2.451484 -0.437904 -1.095917 42 8 0 0.203449 -1.190697 -0.827806 43 15 0 -0.639681 -0.029241 -0.578892 44 15 0 1.417856 -1.328533 -1.606105 45 1 0 7.217806 -1.224163 4.159727 46 1 0 9.412620 -1.586009 3.282870 47 1 0 5.678764 0.172463 2.990120 48 1 0 8.455520 0.811013 -0.017903 49 1 0 -10.438319 -0.101052 3.067064 50 1 0 -6.091214 1.421491 -1.384074 51 1 0 -2.171446 -2.439835 -0.544520 52 1 0 -2.935041 -1.242312 -1.609900 53 1 0 4.294122 -1.002977 -1.623406 54 1 0 3.497759 0.177592 -2.680920 55 1 0 -3.760483 -1.896809 1.252945 56 1 0 3.565060 1.827947 -0.710273 57 1 0 -4.696476 -2.958452 -1.418955 58 1 0 6.167825 0.796418 -1.989344 59 1 0 -6.535653 -1.609359 -1.456148 60 1 0 7.288470 2.525952 -0.744390 61 1 0 -6.205465 -1.020594 1.529394 62 1 0 5.581898 2.181491 1.519456 63 1 0 -11.339552 3.584940 0.698651 64 1 0 -9.998910 3.990979 -0.110714 65 1 0 11.774952 -0.267331 -0.369636 66 1 0 10.356760 0.457443 -0.611072 67 1 0 -4.068405 -4.231628 0.289849 68 1 0 5.976985 2.691063 -3.165016 69 1 0 -7.461844 -3.492695 -0.634937 70 1 0 6.205212 4.112980 0.330357 71 1 0 0.239289 0.523475 1.168391 72 1 0 2.558832 -2.978699 -1.921392 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1615576 0.0174315 0.0170931 724 basis functions, 1392 primitive gaussians, 724 cartesian basis functions 172 alpha electrons 172 beta electrons nuclear repulsion energy 5771.3341239368 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 15 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 4 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 13 forward-backward iterations EnCoef did 100 forward-backward iterations Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. Restarting incremental Fock formation. SCF Done: E(RB+HF-LYP) = -2935.72738679 A.U. after 36 cycles Convg = 0.7451D-08 -V/T = 2.0060 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.30244 -77.28736 -19.31012 -19.30624 -19.29463 Alpha occ. eigenvalues -- -19.29011 -19.27507 -19.27464 -19.27164 -19.25927 Alpha occ. eigenvalues -- -19.23143 -19.23055 -19.21920 -19.20607 -19.12468 Alpha occ. eigenvalues -- -19.11623 -14.61878 -14.47901 -14.45711 -14.39446 Alpha occ. eigenvalues -- -14.36929 -14.35968 -14.35557 -10.45275 -10.43885 Alpha occ. eigenvalues -- -10.42802 -10.41903 -10.40214 -10.39375 -10.38370 Alpha occ. eigenvalues -- -10.38200 -10.38147 -10.37416 -10.36971 -10.34724 Alpha occ. eigenvalues -- -10.33068 -10.31788 -10.31486 -10.31239 -10.30775 Alpha occ. eigenvalues -- -10.29798 -10.29656 -10.28645 -10.25086 -6.76332 Alpha occ. eigenvalues -- -6.74858 -4.92709 -4.92652 -4.92230 -4.91298 Alpha occ. eigenvalues -- -4.91138 -4.90747 -1.30239 -1.25058 -1.22213 Alpha occ. eigenvalues -- -1.20935 -1.19764 -1.18636 -1.18560 -1.17575 Alpha occ. eigenvalues -- -1.16328 -1.14047 -1.13311 -1.09568 -1.08842 Alpha occ. eigenvalues -- -1.07144 -1.06085 -1.02690 -1.01387 -1.01138 Alpha occ. eigenvalues -- -1.00251 -0.97596 -0.97534 -0.95203 -0.92398 Alpha occ. eigenvalues -- -0.91648 -0.88642 -0.87806 -0.86687 -0.86160 Alpha occ. eigenvalues -- -0.83725 -0.82954 -0.81910 -0.80782 -0.78746 Alpha occ. eigenvalues -- -0.77959 -0.75970 -0.74421 -0.73894 -0.73364 Alpha occ. eigenvalues -- -0.72542 -0.72016 -0.70951 -0.70622 -0.70441 Alpha occ. eigenvalues -- -0.69337 -0.69248 -0.68012 -0.67601 -0.66910 Alpha occ. eigenvalues -- -0.65952 -0.65369 -0.65272 -0.64466 -0.64245 Alpha occ. eigenvalues -- -0.63513 -0.62642 -0.61810 -0.61596 -0.61444 Alpha occ. eigenvalues -- -0.60261 -0.59630 -0.59011 -0.58853 -0.58399 Alpha occ. eigenvalues -- -0.57993 -0.57640 -0.57232 -0.56434 -0.56152 Alpha occ. eigenvalues -- -0.55892 -0.55276 -0.54803 -0.54247 -0.53885 Alpha occ. eigenvalues -- -0.53628 -0.53022 -0.52772 -0.52403 -0.51767 Alpha occ. eigenvalues -- -0.51364 -0.50893 -0.50506 -0.50324 -0.49590 Alpha occ. eigenvalues -- -0.49269 -0.48566 -0.48118 -0.47907 -0.47711 Alpha occ. eigenvalues -- -0.47465 -0.45963 -0.45342 -0.44941 -0.44421 Alpha occ. eigenvalues -- -0.43873 -0.43435 -0.43426 -0.42352 -0.42057 Alpha occ. eigenvalues -- -0.41981 -0.41618 -0.40074 -0.39782 -0.39353 Alpha occ. eigenvalues -- -0.39265 -0.39055 -0.38051 -0.37999 -0.35030 Alpha occ. eigenvalues -- -0.34344 -0.33867 -0.33492 -0.32987 -0.32868 Alpha occ. eigenvalues -- -0.32570 -0.32234 -0.31386 -0.30930 -0.30155 Alpha occ. eigenvalues -- -0.26500 -0.25212 Alpha virt. eigenvalues -- -0.24584 -0.22352 -0.10966 -0.09021 -0.08058 Alpha virt. eigenvalues -- -0.06546 -0.05986 -0.04548 -0.03942 -0.03639 Alpha virt. eigenvalues -- -0.03553 -0.02523 -0.02421 -0.02237 -0.01889 Alpha virt. eigenvalues -- -0.00651 -0.00392 0.00240 0.00898 0.01012 Alpha virt. eigenvalues -- 0.01236 0.02111 0.03132 0.03740 0.04149 Alpha virt. eigenvalues -- 0.04274 0.04532 0.04807 0.05165 0.05611 Alpha virt. eigenvalues -- 0.05855 0.06176 0.06585 0.06889 0.08004 Alpha virt. eigenvalues -- 0.08051 0.09068 0.09215 0.09358 0.09961 Alpha virt. eigenvalues -- 0.10326 0.10505 0.11005 0.11101 0.11652 Alpha virt. eigenvalues -- 0.11845 0.11876 0.12308 0.12474 0.12888 Alpha virt. eigenvalues -- 0.13149 0.13496 0.13717 0.14239 0.15261 Alpha virt. eigenvalues -- 0.15762 0.15934 0.16384 0.16755 0.17277 Alpha virt. eigenvalues -- 0.17486 0.17855 0.18750 0.19146 0.19211 Alpha virt. eigenvalues -- 0.19722 0.20596 0.20611 0.21433 0.22954 Alpha virt. eigenvalues -- 0.23228 0.24139 0.25028 0.26235 0.26395 Alpha virt. eigenvalues -- 0.27336 0.27733 0.29127 0.29309 0.30266 Alpha virt. eigenvalues -- 0.30807 0.31477 0.31836 0.32624 0.33993 Alpha virt. eigenvalues -- 0.34378 0.34826 0.35204 0.36052 0.36460 Alpha virt. eigenvalues -- 0.37114 0.37406 0.37724 0.38286 0.38920 Alpha virt. eigenvalues -- 0.39599 0.40791 0.41209 0.41950 0.42083 Alpha virt. eigenvalues -- 0.42983 0.43492 0.43788 0.44792 0.45065 Alpha virt. eigenvalues -- 0.45174 0.45440 0.46669 0.47054 0.47229 Alpha virt. eigenvalues -- 0.47872 0.48347 0.48753 0.49208 0.49340 Alpha virt. eigenvalues -- 0.50177 0.50492 0.50789 0.51899 0.52482 Alpha virt. eigenvalues -- 0.52866 0.53151 0.54402 0.54578 0.55130 Alpha virt. eigenvalues -- 0.55238 0.55557 0.55611 0.55760 0.56023 Alpha virt. eigenvalues -- 0.57030 0.57376 0.57837 0.58191 0.58712 Alpha virt. eigenvalues -- 0.58998 0.59381 0.60072 0.61369 0.61897 Alpha virt. eigenvalues -- 0.62365 0.62489 0.63643 0.64316 0.64457 Alpha virt. eigenvalues -- 0.64978 0.65414 0.65797 0.65979 0.66257 Alpha virt. eigenvalues -- 0.66659 0.67329 0.67871 0.68292 0.69036 Alpha virt. eigenvalues -- 0.69771 0.69911 0.70027 0.70115 0.70612 Alpha virt. eigenvalues -- 0.70725 0.71106 0.72068 0.72499 0.72647 Alpha virt. eigenvalues -- 0.73965 0.74349 0.74584 0.74963 0.75394 Alpha virt. eigenvalues -- 0.75866 0.76049 0.76375 0.77222 0.78222 Alpha virt. eigenvalues -- 0.78552 0.78783 0.79106 0.79164 0.79390 Alpha virt. eigenvalues -- 0.79710 0.80109 0.80579 0.80901 0.81626 Alpha virt. eigenvalues -- 0.81842 0.82079 0.82967 0.83916 0.84047 Alpha virt. eigenvalues -- 0.84531 0.84727 0.85040 0.85650 0.86214 Alpha virt. eigenvalues -- 0.86495 0.86897 0.86967 0.87188 0.87978 Alpha virt. eigenvalues -- 0.88418 0.88530 0.88550 0.89164 0.89832 Alpha virt. eigenvalues -- 0.89919 0.90301 0.90450 0.90880 0.91555 Alpha virt. eigenvalues -- 0.91669 0.91952 0.92137 0.93144 0.93912 Alpha virt. eigenvalues -- 0.94488 0.94927 0.95111 0.95746 0.96331 Alpha virt. eigenvalues -- 0.96910 0.98009 0.98495 0.98756 0.99873 Alpha virt. eigenvalues -- 0.99936 1.01399 1.01693 1.01945 1.02134 Alpha virt. eigenvalues -- 1.02712 1.03000 1.03898 1.04635 1.04832 Alpha virt. eigenvalues -- 1.05314 1.06544 1.07251 1.07506 1.08332 Alpha virt. eigenvalues -- 1.08547 1.09586 1.10842 1.11109 1.11856 Alpha virt. eigenvalues -- 1.11909 1.12419 1.12516 1.14121 1.14489 Alpha virt. eigenvalues -- 1.15513 1.16297 1.17636 1.18327 1.18745 Alpha virt. eigenvalues -- 1.19548 1.20157 1.20435 1.21008 1.22191 Alpha virt. eigenvalues -- 1.22285 1.22510 1.23640 1.23647 1.24321 Alpha virt. eigenvalues -- 1.24836 1.25699 1.26584 1.26709 1.27324 Alpha virt. eigenvalues -- 1.27601 1.27960 1.28565 1.29395 1.29767 Alpha virt. eigenvalues -- 1.31167 1.31469 1.31823 1.32158 1.32448 Alpha virt. eigenvalues -- 1.33000 1.33685 1.34016 1.34426 1.34778 Alpha virt. eigenvalues -- 1.35375 1.36293 1.36706 1.37305 1.38961 Alpha virt. eigenvalues -- 1.41040 1.41955 1.42374 1.43113 1.43372 Alpha virt. eigenvalues -- 1.43664 1.43955 1.46406 1.47235 1.48722 Alpha virt. eigenvalues -- 1.48870 1.49665 1.50134 1.50586 1.52132 Alpha virt. eigenvalues -- 1.52941 1.53330 1.53896 1.54552 1.55136 Alpha virt. eigenvalues -- 1.56136 1.56638 1.57429 1.58007 1.58528 Alpha virt. eigenvalues -- 1.58664 1.59439 1.59973 1.60558 1.61832 Alpha virt. eigenvalues -- 1.62609 1.63209 1.63434 1.64368 1.64770 Alpha virt. eigenvalues -- 1.64942 1.65418 1.65689 1.66153 1.67766 Alpha virt. eigenvalues -- 1.67965 1.68156 1.68366 1.68468 1.69489 Alpha virt. eigenvalues -- 1.70878 1.71641 1.71926 1.72423 1.73012 Alpha virt. eigenvalues -- 1.73566 1.74022 1.74475 1.74997 1.75345 Alpha virt. eigenvalues -- 1.75601 1.75994 1.76627 1.77666 1.78011 Alpha virt. eigenvalues -- 1.79205 1.79487 1.80080 1.80386 1.81179 Alpha virt. eigenvalues -- 1.81806 1.82224 1.83005 1.83638 1.84653 Alpha virt. eigenvalues -- 1.85381 1.86193 1.86345 1.86813 1.87688 Alpha virt. eigenvalues -- 1.87977 1.88189 1.88877 1.89667 1.90389 Alpha virt. eigenvalues -- 1.90648 1.91990 1.92030 1.92627 1.93402 Alpha virt. eigenvalues -- 1.93561 1.93991 1.95280 1.97324 1.97681 Alpha virt. eigenvalues -- 1.97932 1.98095 1.98701 1.99273 2.00979 Alpha virt. eigenvalues -- 2.01340 2.01474 2.02459 2.02657 2.03716 Alpha virt. eigenvalues -- 2.04073 2.04495 2.05499 2.05910 2.06122 Alpha virt. eigenvalues -- 2.06759 2.07409 2.08925 2.09211 2.10377 Alpha virt. eigenvalues -- 2.11007 2.11383 2.11955 2.12956 2.13440 Alpha virt. eigenvalues -- 2.14389 2.15805 2.16255 2.16857 2.17502 Alpha virt. eigenvalues -- 2.17726 2.18882 2.18922 2.19268 2.20018 Alpha virt. eigenvalues -- 2.20455 2.20719 2.22817 2.24258 2.25477 Alpha virt. eigenvalues -- 2.26174 2.26900 2.27215 2.28356 2.28914 Alpha virt. eigenvalues -- 2.29013 2.31252 2.32111 2.32723 2.32948 Alpha virt. eigenvalues -- 2.33803 2.33874 2.35129 2.35670 2.36734 Alpha virt. eigenvalues -- 2.37077 2.37407 2.39190 2.39566 2.40353 Alpha virt. eigenvalues -- 2.40660 2.41962 2.42100 2.42620 2.43500 Alpha virt. eigenvalues -- 2.44084 2.46253 2.46602 2.46863 2.47273 Alpha virt. eigenvalues -- 2.47406 2.48529 2.49385 2.49675 2.50962 Alpha virt. eigenvalues -- 2.51378 2.51961 2.53605 2.54353 2.55485 Alpha virt. eigenvalues -- 2.55970 2.56419 2.58373 2.59312 2.60860 Alpha virt. eigenvalues -- 2.62427 2.62899 2.62928 2.63654 2.64908 Alpha virt. eigenvalues -- 2.65964 2.66819 2.68078 2.68864 2.70169 Alpha virt. eigenvalues -- 2.70769 2.72035 2.72754 2.72943 2.75444 Alpha virt. eigenvalues -- 2.75736 2.75885 2.76663 2.78443 2.79903 Alpha virt. eigenvalues -- 2.80728 2.81862 2.83040 2.85852 2.86498 Alpha virt. eigenvalues -- 2.86593 2.88605 2.89134 2.91405 2.92973 Alpha virt. eigenvalues -- 2.93948 2.95131 2.96806 2.97742 3.00108 Alpha virt. eigenvalues -- 3.01348 3.01834 3.04477 3.11594 3.19977 Alpha virt. eigenvalues -- 3.26612 3.29961 3.35294 3.40350 3.44679 Alpha virt. eigenvalues -- 3.59356 3.62821 3.65893 3.72341 3.76221 Alpha virt. eigenvalues -- 3.78532 3.84319 3.85239 3.85547 3.88297 Alpha virt. eigenvalues -- 3.89162 3.89667 3.92991 3.96724 3.99299 Alpha virt. eigenvalues -- 4.00019 4.00471 4.01584 4.03505 4.04076 Alpha virt. eigenvalues -- 4.07135 4.10306 4.12186 4.14541 4.17427 Alpha virt. eigenvalues -- 4.18293 4.19540 4.21686 4.26031 4.26953 Alpha virt. eigenvalues -- 4.30569 4.33468 4.36247 4.37240 4.42362 Alpha virt. eigenvalues -- 4.43494 4.47890 4.53992 4.54706 4.58091 Alpha virt. eigenvalues -- 4.67679 4.72395 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.144872 2 C -0.083005 3 C 0.121909 4 C 0.089997 5 C 0.187003 6 C 0.208191 7 C -0.071780 8 C -0.058404 9 C 0.096046 10 C 0.227374 11 C 0.480616 12 C 0.524594 13 C 0.120964 14 C 0.109160 15 C 0.047400 16 C 0.111210 17 C 0.113479 18 C 0.023320 19 C 0.280899 20 C 0.237955 21 C 0.509367 22 N -0.718487 23 N -0.707117 24 N -0.530035 25 N -0.528418 26 N -0.541975 27 N -0.492673 28 N -0.432137 29 O -0.610133 30 O -0.582800 31 O -0.597854 32 O -0.585507 33 O -0.482917 34 O -0.492965 35 O -0.488448 36 O -0.543043 37 O -0.547205 38 O -0.520122 39 O -0.516267 40 O -0.348866 41 O -0.389888 42 O -0.331064 43 P 0.891717 44 P 0.824537 45 H 0.214896 46 H 0.227994 47 H 0.235705 48 H 0.192911 49 H 0.171571 50 H 0.187364 51 H 0.138643 52 H 0.191636 53 H 0.131199 54 H 0.227781 55 H 0.148557 56 H 0.210852 57 H 0.139019 58 H 0.135358 59 H 0.145577 60 H 0.143167 61 H 0.193320 62 H 0.190236 63 H 0.349586 64 H 0.356623 65 H 0.378202 66 H 0.328887 67 H 0.394571 68 H 0.412224 69 H 0.406784 70 H 0.410451 71 H 0.425171 72 H 0.451958 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.070024 2 C 0.144989 3 C 0.357614 4 C 0.282909 5 C 0.358574 6 C 0.395555 7 C 0.258500 8 C 0.300575 9 C 0.096046 10 C 0.227374 11 C 0.480616 12 C 0.524594 13 C 0.269521 14 C 0.320012 15 C 0.186419 16 C 0.246568 17 C 0.259056 18 C 0.166488 19 C 0.474219 20 C 0.428191 21 C 0.509367 22 N -0.012278 23 N -0.000027 24 N -0.530035 25 N -0.528418 26 N -0.541975 27 N -0.492673 28 N -0.432137 29 O -0.215563 30 O -0.170576 31 O -0.191070 32 O -0.175056 33 O -0.057746 34 O -0.041007 35 O -0.488448 36 O -0.543043 37 O -0.547205 38 O -0.520122 39 O -0.516267 40 O -0.348866 41 O -0.389888 42 O -0.331064 43 P 0.891717 44 P 0.824537 45 H 0.000000 46 H 0.000000 47 H 0.000000 48 H 0.000000 49 H 0.000000 50 H 0.000000 51 H 0.000000 52 H 0.000000 53 H 0.000000 54 H 0.000000 55 H 0.000000 56 H 0.000000 57 H 0.000000 58 H 0.000000 59 H 0.000000 60 H 0.000000 61 H 0.000000 62 H 0.000000 63 H 0.000000 64 H 0.000000 65 H 0.000000 66 H 0.000000 67 H 0.000000 68 H 0.000000 69 H 0.000000 70 H 0.000000 71 H 0.000000 72 H 0.000000 Sum of Mulliken charges= 1.00000 Electronic spatial extent (au): = 58133.9746 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 33.2888 Y= -0.3286 Z= 6.9311 Tot= 34.0043 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.198794987 RMS 0.029133583 Step number 1 out of a maximum of 413 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00230 0.00304 0.00420 0.00831 Eigenvalues --- 0.00919 0.00989 0.01239 0.01300 0.01338 Eigenvalues --- 0.01343 0.01360 0.01582 0.01834 0.01866 Eigenvalues --- 0.01937 0.01954 0.01977 0.02026 0.02047 Eigenvalues --- 0.02053 0.02055 0.02104 0.02111 0.02168 Eigenvalues --- 0.02227 0.02229 0.02270 0.02312 0.02357 Eigenvalues --- 0.02386 0.02400 0.02476 0.02550 0.02613 Eigenvalues --- 0.02892 0.02893 0.02977 0.03021 0.03212 Eigenvalues --- 0.03212 0.03448 0.03619 0.04186 0.04204 Eigenvalues --- 0.04287 0.04693 0.04846 0.04987 0.05036 Eigenvalues --- 0.05114 0.05183 0.05221 0.05287 0.05309 Eigenvalues --- 0.05309 0.05321 0.05411 0.05441 0.05507 Eigenvalues --- 0.05511 0.05831 0.05854 0.06005 0.06079 Eigenvalues --- 0.06084 0.06308 0.06334 0.06526 0.07810 Eigenvalues --- 0.07860 0.08541 0.09019 0.10004 0.10552 Eigenvalues --- 0.11687 0.11691 0.13143 0.13355 0.13429 Eigenvalues --- 0.13433 0.13980 0.14023 0.14627 0.14679 Eigenvalues --- 0.15302 0.15408 0.15743 0.15901 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16761 0.17118 0.19014 0.19595 0.19897 Eigenvalues --- 0.20245 0.22000 0.22071 0.22099 0.22314 Eigenvalues --- 0.22396 0.22572 0.22588 0.23226 0.23428 Eigenvalues --- 0.23482 0.23654 0.24994 0.24997 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25371 Eigenvalues --- 0.25887 0.27208 0.27477 0.27898 0.27981 Eigenvalues --- 0.28080 0.28278 0.33850 0.33973 0.33998 Eigenvalues --- 0.34100 0.34182 0.34219 0.34222 0.34224 Eigenvalues --- 0.34252 0.34309 0.34331 0.34913 0.37164 Eigenvalues --- 0.37564 0.38326 0.38380 0.38948 0.39814 Eigenvalues --- 0.39915 0.40386 0.41040 0.41456 0.41475 Eigenvalues --- 0.41516 0.41707 0.43213 0.43583 0.43673 Eigenvalues --- 0.43718 0.43886 0.43941 0.44311 0.44730 Eigenvalues --- 0.44776 0.45896 0.48903 0.49449 0.50010 Eigenvalues --- 0.50210 0.51031 0.51149 0.51305 0.51368 Eigenvalues --- 0.51539 0.51916 0.52995 0.53284 0.55741 Eigenvalues --- 0.56613 0.57040 0.58306 0.60901 0.61062 Eigenvalues --- 0.61072 0.61388 0.64693 0.71512 0.76818 Eigenvalues --- 0.77045 0.93020 0.93034 0.93415 0.93538 Eigenvalues --- 0.96398 0.99164 0.99423 0.99743 0.99873 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Quadratic step=1.513D+00 exceeds max=3.000D-01 adjusted using Lamda=-1.223D+00. Angle between NR and scaled steps= 43.69 degrees. Angle between quadratic step and forces= 8.64 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07582431 RMS(Int)= 0.00048230 Iteration 2 RMS(Cart)= 0.00184599 RMS(Int)= 0.00003563 Iteration 3 RMS(Cart)= 0.00000164 RMS(Int)= 0.00003562 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003562 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64962 -0.00487 0.00000 -0.00283 -0.00283 2.64679 R2 2.65206 -0.01834 0.00000 -0.01095 -0.01095 2.64111 R3 1.93292 0.05043 0.00000 0.03034 0.03034 1.96326 R4 2.67251 -0.00851 0.00000 -0.00507 -0.00507 2.66744 R5 1.93547 0.05105 0.00000 0.03075 0.03075 1.96623 R6 2.59432 -0.01262 0.00000 -0.00737 -0.00737 2.58695 R7 1.93656 0.04904 0.00000 0.02956 0.02956 1.96612 R8 2.68779 -0.02289 0.00000 -0.01394 -0.01394 2.67385 R9 2.59165 -0.01550 0.00000 -0.00903 -0.00903 2.58262 R10 1.92237 0.05451 0.00000 0.03262 0.03262 1.95499 R11 2.57164 -0.01418 0.00000 -0.00836 -0.00834 2.56330 R12 2.56619 -0.02347 0.00000 -0.01366 -0.01364 2.55255 R13 1.92784 0.05311 0.00000 0.03187 0.03187 1.95972 R14 2.54413 -0.02354 0.00000 -0.01350 -0.01352 2.53061 R15 2.55390 0.03210 0.00000 0.01802 0.01802 2.57192 R16 1.93225 0.04879 0.00000 0.02934 0.02934 1.96159 R17 2.91536 -0.01051 0.00000 -0.00698 -0.00698 2.90838 R18 2.53363 0.06726 0.00000 0.03750 0.03750 2.57113 R19 2.06953 0.00452 0.00000 0.00289 0.00289 2.07242 R20 2.07025 0.00207 0.00000 0.00132 0.00132 2.07157 R21 2.92181 -0.01397 0.00000 -0.00929 -0.00929 2.91252 R22 2.52306 0.06996 0.00000 0.03873 0.03873 2.56179 R23 2.06775 0.00542 0.00000 0.00346 0.00346 2.07121 R24 2.06961 0.00223 0.00000 0.00142 0.00142 2.07104 R25 2.64249 0.07163 0.00000 0.04258 0.04258 2.68508 R26 2.65947 0.00622 0.00000 0.00406 0.00403 2.66350 R27 2.63733 0.00656 0.00000 0.00441 0.00440 2.64173 R28 2.53348 0.03526 0.00000 0.01958 0.01958 2.55305 R29 2.47409 0.04705 0.00000 0.02516 0.02516 2.49925 R30 2.57095 -0.02126 0.00000 -0.01210 -0.01211 2.55884 R31 2.56532 -0.03150 0.00000 -0.01796 -0.01796 2.54736 R32 2.53880 0.02694 0.00000 0.01530 0.01530 2.55410 R33 2.93092 -0.00056 0.00000 -0.00030 -0.00030 2.93063 R34 2.70721 -0.00122 0.00000 -0.00082 -0.00082 2.70639 R35 2.07333 0.00231 0.00000 0.00148 0.00148 2.07480 R36 2.90793 -0.00562 0.00000 -0.00372 -0.00372 2.90421 R37 2.70265 0.00866 0.00000 0.00528 0.00527 2.70792 R38 2.07375 -0.00038 0.00000 -0.00025 -0.00025 2.07351 R39 2.91465 -0.00015 0.00000 0.00005 0.00005 2.91470 R40 2.69544 0.00049 0.00000 0.00030 0.00030 2.69574 R41 2.06812 0.00428 0.00000 0.00273 0.00273 2.07085 R42 2.90111 0.00057 0.00000 0.00054 0.00054 2.90165 R43 2.69621 -0.01384 0.00000 -0.00845 -0.00845 2.68776 R44 2.06958 0.00460 0.00000 0.00294 0.00294 2.07252 R45 2.90922 -0.00203 0.00000 -0.00130 -0.00130 2.90791 R46 2.69298 -0.00808 0.00000 -0.00493 -0.00493 2.68805 R47 2.06906 0.00278 0.00000 0.00178 0.00178 2.07084 R48 2.94855 -0.00426 0.00000 -0.00288 -0.00287 2.94567 R49 2.70164 -0.00934 0.00000 -0.00572 -0.00572 2.69592 R50 2.05816 0.00747 0.00000 0.00475 0.00475 2.06291 R51 2.71032 0.00292 0.00000 0.00179 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-1.44033 0.00719 0.00000 0.00535 0.00535 -1.43498 D141 2.84206 -0.00120 0.00000 -0.00094 -0.00094 2.84112 D142 -1.05500 -0.00021 0.00000 -0.00017 -0.00018 -1.05517 D143 -3.10522 0.00026 0.00000 0.00028 0.00028 -3.10494 D144 1.07148 0.00231 0.00000 0.00180 0.00180 1.07328 D145 1.85191 0.00227 0.00000 0.00162 0.00162 1.85353 D146 -0.29439 0.00500 0.00000 0.00379 0.00379 -0.29060 D147 -2.28195 0.00015 0.00000 0.00003 0.00002 -2.28193 D148 -2.36889 -0.00371 0.00000 -0.00297 -0.00297 -2.37186 D149 1.76800 -0.00098 0.00000 -0.00081 -0.00080 1.76720 D150 -0.21956 -0.00583 0.00000 -0.00456 -0.00457 -0.22413 D151 -0.26461 0.00115 0.00000 0.00085 0.00085 -0.26377 D152 -2.41091 0.00388 0.00000 0.00301 0.00302 -2.40789 D153 1.88471 -0.00097 0.00000 -0.00074 -0.00075 1.88396 D154 -3.11853 -0.00307 0.00000 -0.00230 -0.00230 -3.12084 D155 1.17678 0.00357 0.00000 0.00279 0.00278 1.17956 D156 -1.03545 0.00262 0.00000 0.00205 0.00205 -1.03340 D157 -1.47485 0.00066 0.00000 0.00063 0.00064 -1.47421 D158 1.66289 0.00154 0.00000 0.00134 0.00135 1.66424 D159 0.56630 0.00146 0.00000 0.00100 0.00099 0.56729 D160 -2.57915 0.00234 0.00000 0.00171 0.00170 -2.57745 D161 2.65686 0.00001 0.00000 0.00010 0.00011 2.65697 D162 -0.48859 0.00090 0.00000 0.00081 0.00082 -0.48777 D163 -0.74478 -0.00078 0.00000 -0.00066 -0.00066 -0.74545 D164 -2.89590 -0.00501 0.00000 -0.00354 -0.00354 -2.89944 D165 1.28308 0.00098 0.00000 0.00080 0.00082 1.28390 D166 3.01321 -0.00015 0.00000 0.00002 0.00002 3.01323 D167 -0.13247 -0.00073 0.00000 -0.00044 -0.00044 -0.13292 D168 -1.13373 -0.00048 0.00000 -0.00049 -0.00048 -1.13421 D169 2.00377 -0.00106 0.00000 -0.00095 -0.00094 2.00283 D170 0.87265 0.00095 0.00000 0.00071 0.00071 0.87336 D171 -2.27303 0.00037 0.00000 0.00025 0.00025 -2.27279 D172 -0.15885 -0.00385 0.00000 -0.00296 -0.00296 -0.16181 D173 -2.48093 0.00760 0.00000 0.00545 0.00545 -2.47548 D174 1.80534 0.00462 0.00000 0.00339 0.00339 1.80873 D175 3.13509 0.00008 0.00000 0.00007 0.00007 3.13517 D176 -0.00489 0.00022 0.00000 0.00019 0.00019 -0.00470 D177 0.00022 0.00005 0.00000 0.00003 0.00003 0.00025 D178 -3.13976 0.00020 0.00000 0.00015 0.00015 -3.13962 D179 -3.09723 0.00968 0.00000 0.00692 0.00695 -3.09029 D180 1.14223 -0.02604 0.00000 -0.01913 -0.01905 1.12318 D181 -0.90891 0.01283 0.00000 0.00945 0.00935 -0.89957 D182 1.03249 -0.00704 0.00000 -0.00515 -0.00506 1.02743 D183 -1.10018 -0.02638 0.00000 -0.01954 -0.01955 -1.11973 D184 3.09090 0.02429 0.00000 0.01755 0.01747 3.10837 D185 -2.99066 0.01937 0.00000 0.01411 0.01404 -2.97663 D186 1.24341 -0.00821 0.00000 -0.00609 -0.00611 1.23730 D187 -0.90050 -0.01934 0.00000 -0.01443 -0.01434 -0.91484 D188 1.26231 0.03194 0.00000 0.02349 0.02344 1.28575 D189 -0.81490 -0.00382 0.00000 -0.00264 -0.00264 -0.81754 D190 -2.96352 -0.01839 0.00000 -0.01322 -0.01318 -2.97670 D191 -1.33745 -0.01843 0.00000 -0.01374 -0.01363 -1.35108 D192 0.79769 -0.00905 0.00000 -0.00676 -0.00676 0.79094 D193 2.87763 0.01756 0.00000 0.01272 0.01261 2.89024 D194 3.11701 -0.02487 0.00000 -0.01878 -0.01853 3.09848 D195 -1.14036 0.00455 0.00000 0.00295 0.00298 -1.13738 D196 1.03246 0.00399 0.00000 0.00304 0.00276 1.03523 Item Value Threshold Converged? Maximum Force 0.198795 0.002500 NO RMS Force 0.029134 0.001667 NO Maximum Displacement 0.273326 0.010000 NO RMS Displacement 0.075956 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H28N7O14P2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.438803 -0.643841 3.360181 2 6 0 8.731458 -0.880887 2.875828 3 6 0 6.575988 0.148740 2.598145 4 6 0 8.213950 0.423746 0.933029 5 6 0 -9.956745 0.495599 2.372567 6 6 0 -6.921458 1.322885 -0.737511 7 6 0 -2.755359 -1.478585 -0.581420 8 6 0 3.728979 -0.196844 -1.681014 9 6 0 9.163739 -0.349417 1.641671 10 6 0 -8.721917 1.806827 0.314059 11 6 0 -9.924431 2.309457 0.850630 12 6 0 -8.188120 0.645684 0.880677 13 6 0 -4.053881 -1.624414 0.231747 14 6 0 4.389253 0.998954 -0.967210 15 6 0 -5.025311 -2.693760 -0.332051 16 6 0 5.637293 1.517884 -1.698638 17 6 0 -6.387712 -1.971344 -0.362893 18 6 0 6.323579 2.328809 -0.589972 19 6 0 -6.150193 -0.723253 0.505302 20 6 0 5.978599 1.516147 0.694699 21 6 0 10.481324 -0.592320 1.168519 22 7 0 -10.500959 3.415582 0.411051 23 7 0 10.949728 -0.120211 0.036439 24 7 0 -10.508275 1.625116 1.862725 25 7 0 -8.795018 -0.001657 1.895438 26 7 0 -7.921605 2.212429 -0.696010 27 7 0 -7.039940 0.367221 0.224256 28 7 0 6.957079 0.689176 1.399504 29 8 0 -5.021505 -3.877360 0.464218 30 8 0 5.294528 2.255706 -2.865290 31 8 0 -7.480998 -2.749676 0.108596 32 8 0 5.785278 3.649428 -0.552064 33 8 0 -0.050919 0.930679 0.318665 34 8 0 1.862651 -2.804129 -1.421439 35 8 0 11.276831 -1.272707 1.819740 36 8 0 -0.965718 0.758129 -1.888054 37 8 0 1.216076 -1.231723 -3.093534 38 8 0 -4.785596 -0.393291 0.233687 39 8 0 4.888334 0.652613 0.330624 40 8 0 -1.960140 -0.489603 -0.090784 41 8 0 2.509333 -0.465983 -1.153950 42 8 0 0.198702 -1.188784 -0.883070 43 15 0 -0.678177 0.016281 -0.670000 44 15 0 1.454913 -1.395248 -1.665645 45 1 0 7.128231 -1.045262 4.266681 46 1 0 9.363971 -1.465306 3.459768 47 1 0 5.622705 0.315955 2.979949 48 1 0 8.493936 0.799091 0.010541 49 1 0 -10.433361 0.000078 3.148933 50 1 0 -6.148575 1.371466 -1.428741 51 1 0 -2.232249 -2.441579 -0.540220 52 1 0 -3.023562 -1.278264 -1.625284 53 1 0 4.382365 -1.072947 -1.598390 54 1 0 3.632286 0.060621 -2.741890 55 1 0 -3.790136 -1.857573 1.271721 56 1 0 3.652674 1.805129 -0.859998 57 1 0 -4.764003 -3.003720 -1.350146 58 1 0 6.283011 0.682199 -1.994435 59 1 0 -6.610854 -1.664291 -1.390897 60 1 0 7.386807 2.459551 -0.800083 61 1 0 -6.231429 -0.987583 1.568110 62 1 0 5.597065 2.245791 1.418824 63 1 0 -11.394408 3.628783 0.690630 64 1 0 -10.033046 4.011654 -0.179013 65 1 0 11.852657 -0.317093 -0.224011 66 1 0 10.409707 0.422314 -0.542275 67 1 0 -4.112128 -4.229786 0.391886 68 1 0 6.141584 2.520865 -3.273197 69 1 0 -7.520686 -3.524391 -0.486337 70 1 0 6.275165 4.112972 0.155854 71 1 0 0.232197 0.620529 1.128437 72 1 0 2.600102 -3.145070 -1.832390 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1563872 0.0172252 0.0169464 724 basis functions, 1392 primitive gaussians, 724 cartesian basis functions 172 alpha electrons 172 beta electrons nuclear repulsion energy 5726.0140800070 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 32 forward-backward iterations EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. EnCoef did 2 forward-backward iterations Rare condition: small coef for last iteration: -0.222D-15 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.628D-15 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: -0.319D-15 Rare condition: small coef for last iteration: 0.000D+00 EnCoef did 100 forward-backward iterations EnCoef did 1 forward-backward iterations Restarting incremental Fock formation. SCF Done: E(RB+HF-LYP) = -2935.86953716 A.U. after 31 cycles Convg = 0.8461D-08 -V/T = 2.0066 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.124603783 RMS 0.018801471 Step number 2 out of a maximum of 413 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.00D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00230 0.00305 0.00419 0.00832 Eigenvalues --- 0.00919 0.00989 0.01239 0.01300 0.01338 Eigenvalues --- 0.01343 0.01360 0.01585 0.01835 0.01866 Eigenvalues --- 0.01935 0.01953 0.01977 0.02026 0.02047 Eigenvalues --- 0.02053 0.02055 0.02103 0.02111 0.02169 Eigenvalues --- 0.02227 0.02229 0.02270 0.02312 0.02357 Eigenvalues --- 0.02386 0.02400 0.02476 0.02550 0.02630 Eigenvalues --- 0.02893 0.02893 0.02981 0.03017 0.03212 Eigenvalues --- 0.03212 0.03463 0.03630 0.04187 0.04226 Eigenvalues --- 0.04302 0.04699 0.04837 0.04994 0.05054 Eigenvalues --- 0.05120 0.05181 0.05224 0.05293 0.05309 Eigenvalues --- 0.05310 0.05321 0.05412 0.05455 0.05507 Eigenvalues --- 0.05511 0.05848 0.05858 0.06017 0.06069 Eigenvalues --- 0.06080 0.06284 0.06339 0.06533 0.07814 Eigenvalues --- 0.07867 0.08559 0.08983 0.09990 0.10537 Eigenvalues --- 0.11671 0.11677 0.13121 0.13435 0.13700 Eigenvalues --- 0.13748 0.13978 0.14011 0.14546 0.14664 Eigenvalues --- 0.15333 0.15412 0.15552 0.15752 0.15930 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16084 Eigenvalues --- 0.16797 0.17129 0.19003 0.19553 0.19888 Eigenvalues --- 0.20224 0.22000 0.22062 0.22086 0.22208 Eigenvalues --- 0.22255 0.22503 0.22519 0.23256 0.23429 Eigenvalues --- 0.23480 0.23642 0.24841 0.24995 0.24998 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25354 0.25751 Eigenvalues --- 0.25875 0.27212 0.27480 0.27897 0.27971 Eigenvalues --- 0.28079 0.28271 0.33850 0.33973 0.33998 Eigenvalues --- 0.34100 0.34182 0.34220 0.34220 0.34226 Eigenvalues --- 0.34252 0.34309 0.34333 0.34914 0.37134 Eigenvalues --- 0.37558 0.38319 0.38380 0.38920 0.39804 Eigenvalues --- 0.39893 0.40386 0.41029 0.41437 0.41462 Eigenvalues --- 0.41515 0.41697 0.43221 0.43609 0.43700 Eigenvalues --- 0.43733 0.43911 0.44072 0.44417 0.44726 Eigenvalues --- 0.44972 0.45874 0.48880 0.49442 0.50016 Eigenvalues --- 0.50227 0.50998 0.51146 0.51302 0.51365 Eigenvalues --- 0.51537 0.51888 0.53021 0.53280 0.55652 Eigenvalues --- 0.56475 0.56908 0.58197 0.60947 0.61065 Eigenvalues --- 0.61262 0.62892 0.64700 0.72251 0.76900 Eigenvalues --- 0.79267 0.81893 0.93039 0.93310 0.94611 Eigenvalues --- 0.96047 0.98128 0.99245 0.99710 0.99814 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 2.85131 -1.85131 Cosine: 0.998 > 0.970 Length: 1.002 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.327 Iteration 1 RMS(Cart)= 0.09996040 RMS(Int)= 0.00169033 Iteration 2 RMS(Cart)= 0.00500405 RMS(Int)= 0.00029582 Iteration 3 RMS(Cart)= 0.00001025 RMS(Int)= 0.00029581 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00029581 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64679 -0.00361 -0.00171 -0.00090 -0.00262 2.64418 R2 2.64111 -0.01356 -0.00663 -0.00350 -0.01014 2.63098 R3 1.96326 0.03533 0.01838 0.00579 0.02417 1.98743 R4 2.66744 -0.00648 -0.00307 -0.00208 -0.00515 2.66229 R5 1.96623 0.03564 0.01863 0.00562 0.02425 1.99048 R6 2.58695 -0.00935 -0.00446 -0.00223 -0.00670 2.58025 R7 1.96612 0.03432 0.01790 0.00560 0.02350 1.98962 R8 2.67385 -0.01789 -0.00844 -0.00686 -0.01530 2.65854 R9 2.58262 -0.01122 -0.00547 -0.00226 -0.00773 2.57490 R10 1.95499 0.03753 0.01976 0.00477 0.02452 1.97951 R11 2.56330 -0.01119 -0.00505 -0.00409 -0.00908 2.55422 R12 2.55255 -0.01630 -0.00826 -0.00243 -0.01061 2.54193 R13 1.95972 0.03743 0.01931 0.00652 0.02583 1.98554 R14 2.53061 -0.01935 -0.00819 -0.00752 -0.01570 2.51491 R15 2.57192 0.02251 0.01092 0.00278 0.01368 2.58560 R16 1.96159 0.03403 0.01777 0.00528 0.02306 1.98465 R17 2.90838 -0.00956 -0.00423 -0.00908 -0.01331 2.89507 R18 2.57113 0.04813 0.02272 0.00766 0.03038 2.60150 R19 2.07242 0.00284 0.00175 -0.00024 0.00151 2.07393 R20 2.07157 0.00121 0.00080 -0.00036 0.00044 2.07201 R21 2.91252 -0.01260 -0.00563 -0.01186 -0.01749 2.89502 R22 2.56179 0.04899 0.02346 0.00608 0.02955 2.59134 R23 2.07121 0.00362 0.00210 0.00031 0.00241 2.07362 R24 2.07104 0.00139 0.00086 -0.00014 0.00072 2.07176 R25 2.68508 0.05299 0.02579 0.01359 0.03938 2.72446 R26 2.66350 0.00377 0.00244 0.00000 0.00236 2.66586 R27 2.64173 0.00429 0.00267 0.00127 0.00389 2.64562 R28 2.55305 0.02523 0.01186 0.00386 0.01574 2.56880 R29 2.49925 0.03123 0.01524 0.00123 0.01647 2.51572 R30 2.55884 -0.01464 -0.00733 -0.00169 -0.00904 2.54980 R31 2.54736 -0.02154 -0.01088 -0.00201 -0.01287 2.53449 R32 2.55410 0.02089 0.00927 0.00624 0.01549 2.56960 R33 2.93063 -0.00034 -0.00018 0.00033 0.00015 2.93078 R34 2.70639 -0.00091 -0.00050 -0.00221 -0.00272 2.70366 R35 2.07480 0.00182 0.00089 0.00089 0.00179 2.07659 R36 2.90421 -0.00474 -0.00226 -0.00283 -0.00518 2.89902 R37 2.70792 0.00741 0.00319 0.00219 0.00530 2.71322 R38 2.07351 -0.00035 -0.00015 -0.00027 -0.00042 2.07308 R39 2.91470 0.00060 0.00003 0.00574 0.00578 2.92048 R40 2.69574 -0.00044 0.00018 -0.00169 -0.00151 2.69423 R41 2.07085 0.00337 0.00165 0.00165 0.00331 2.07415 R42 2.90165 0.00105 0.00033 0.00558 0.00591 2.90757 R43 2.68776 -0.01169 -0.00512 -0.00616 -0.01128 2.67648 R44 2.07252 0.00392 0.00178 0.00257 0.00435 2.07687 R45 2.90791 -0.00163 -0.00079 0.00088 0.00007 2.90798 R46 2.68805 -0.00719 -0.00299 -0.00440 -0.00738 2.68067 R47 2.07084 0.00231 0.00108 0.00139 0.00247 2.07330 R48 2.94567 -0.00320 -0.00174 -0.00037 -0.00199 2.94368 R49 2.69592 -0.00813 -0.00346 -0.00474 -0.00820 2.68771 R50 2.06291 0.00574 0.00288 0.00243 0.00531 2.06823 R51 2.71212 0.00212 0.00109 0.00054 0.00163 2.71375 R52 2.70222 -0.00347 -0.00184 -0.00332 -0.00514 2.69708 R53 2.07529 -0.00050 -0.00033 0.00015 -0.00018 2.07510 R54 2.76318 0.01105 0.00434 0.00917 0.01352 2.77669 R55 2.71682 -0.00932 -0.00387 -0.00861 -0.01244 2.70438 R56 2.07208 0.00052 0.00028 0.00014 0.00042 2.07250 R57 2.48116 0.05845 0.03193 -0.00977 0.02216 2.50331 R58 2.32969 0.00964 0.00985 -0.01295 -0.00310 2.32659 R59 1.81440 0.05205 0.02805 -0.00426 0.02378 1.83819 R60 1.81494 0.05128 0.02762 -0.00411 0.02352 1.83846 R61 1.81441 0.05288 0.02810 -0.00315 0.02495 1.83936 R62 1.81341 0.05312 0.02897 -0.00551 0.02346 1.83687 R63 1.84807 -0.00777 -0.00373 -0.00157 -0.00530 1.84277 R64 1.84595 -0.00578 -0.00272 -0.00135 -0.00407 1.84188 R65 1.84740 -0.00683 -0.00322 -0.00158 -0.00479 1.84260 R66 1.84769 -0.00567 -0.00267 -0.00132 -0.00399 1.84371 R67 2.80739 0.11406 0.05026 -0.00441 0.04585 2.85325 R68 1.72378 0.06956 0.03712 -0.01124 0.02588 1.74966 R69 2.80981 0.11849 0.05204 -0.00426 0.04779 2.85759 R70 1.72054 0.06532 0.03438 -0.00924 0.02513 1.74567 R71 2.74932 0.02722 0.01367 -0.00471 0.00896 2.75829 R72 2.75320 0.03363 0.01666 -0.00532 0.01133 2.76453 R73 2.82502 0.09963 0.04485 -0.00336 0.04149 2.86651 R74 2.82649 0.10265 0.04469 0.00021 0.04490 2.87140 R75 2.84496 0.12460 0.05591 -0.00358 0.05233 2.89730 R76 2.82394 0.11339 0.05195 -0.00730 0.04465 2.86858 A1 2.06825 0.00409 0.00217 0.00426 0.00642 2.07466 A2 2.10859 0.00023 0.00007 0.00115 0.00122 2.10981 A3 2.10635 -0.00432 -0.00224 -0.00540 -0.00764 2.09871 A4 2.11913 -0.00722 -0.00356 -0.00602 -0.00957 2.10956 A5 2.05107 0.01153 0.00558 0.01631 0.02190 2.07297 A6 2.11298 -0.00430 -0.00203 -0.01030 -0.01233 2.10065 A7 2.12872 -0.00620 -0.00315 -0.00541 -0.00856 2.12016 A8 2.04508 0.01654 0.00808 0.02489 0.03297 2.07804 A9 2.10939 -0.01034 -0.00493 -0.01948 -0.02441 2.08498 A10 2.15617 -0.00663 -0.00321 -0.00714 -0.01034 2.14583 A11 2.05236 0.01443 0.00706 0.02130 0.02836 2.08072 A12 2.07463 -0.00781 -0.00385 -0.01419 -0.01804 2.05659 A13 2.12173 0.03611 0.01873 0.02583 0.04467 2.16640 A14 2.08565 -0.01888 -0.00963 -0.01545 -0.02514 2.06051 A15 2.07581 -0.01723 -0.00910 -0.01038 -0.01953 2.05628 A16 1.96007 0.00541 0.00228 0.00550 0.00766 1.96773 A17 2.14794 0.00203 0.00085 0.00772 0.00862 2.15656 A18 2.17517 -0.00744 -0.00313 -0.01320 -0.01628 2.15889 A19 1.95139 -0.00621 -0.00226 -0.01295 -0.01520 1.93619 A20 1.87486 0.00103 -0.00015 0.00780 0.00759 1.88245 A21 1.89021 0.00423 0.00171 0.01015 0.01180 1.90201 A22 1.92404 0.00267 0.00157 -0.00224 -0.00065 1.92338 A23 1.93216 -0.00044 -0.00036 -0.00541 -0.00573 1.92643 A24 1.88908 -0.00108 -0.00046 0.00372 0.00315 1.89223 A25 1.93842 -0.00240 -0.00015 -0.01056 -0.01073 1.92769 A26 1.90697 -0.00055 -0.00091 0.00481 0.00391 1.91088 A27 1.87952 -0.00067 -0.00070 0.00008 -0.00065 1.87887 A28 1.92658 0.00212 0.00106 0.00219 0.00326 1.92985 A29 1.92156 0.00088 0.00026 -0.00132 -0.00109 1.92047 A30 1.88952 0.00062 0.00039 0.00517 0.00555 1.89507 A31 2.02423 0.00722 0.00342 0.00754 0.01097 2.03520 A32 2.10687 -0.01353 -0.00614 -0.01475 -0.02089 2.08598 A33 2.15208 0.00631 0.00272 0.00720 0.00992 2.16200 A34 2.05746 -0.01075 -0.00515 -0.00648 -0.01178 2.04568 A35 2.32260 -0.00276 -0.00204 -0.00152 -0.00345 2.31915 A36 1.90308 0.01352 0.00720 0.00808 0.01528 1.91835 A37 2.14557 -0.00107 -0.00019 -0.00395 -0.00408 2.14149 A38 2.06256 0.00004 -0.00025 0.00377 0.00340 2.06596 A39 2.07506 0.00103 0.00044 0.00018 0.00068 2.07573 A40 2.13186 0.02195 0.01112 0.01629 0.02739 2.15925 A41 1.87408 -0.01682 -0.00871 -0.00798 -0.01676 1.85732 A42 2.27725 -0.00513 -0.00241 -0.00832 -0.01066 2.26658 A43 1.98423 0.00005 0.00012 -0.00237 -0.00226 1.98197 A44 1.92872 -0.00405 -0.00228 -0.00835 -0.01059 1.91813 A45 1.89432 0.00364 0.00184 0.00681 0.00863 1.90295 A46 1.84751 0.00433 0.00230 0.00334 0.00560 1.85311 A47 1.92666 -0.00422 -0.00213 -0.01165 -0.01376 1.91290 A48 1.87968 0.00012 0.00006 0.01281 0.01291 1.89260 A49 1.97084 0.00208 0.00106 0.00103 0.00209 1.97293 A50 1.96183 -0.00322 -0.00166 -0.00905 -0.01066 1.95117 A51 1.90468 -0.00018 -0.00017 0.00196 0.00179 1.90647 A52 1.80269 -0.00038 -0.00015 0.00136 0.00114 1.80383 A53 1.92150 -0.00076 -0.00037 -0.00352 -0.00388 1.91763 A54 1.89957 0.00252 0.00133 0.00842 0.00976 1.90933 A55 1.81070 -0.00357 -0.00183 -0.00294 -0.00482 1.80588 A56 1.94713 0.00665 0.00338 0.00722 0.01035 1.95749 A57 1.96430 -0.00210 -0.00104 -0.00810 -0.00921 1.95509 A58 1.98464 -0.00686 -0.00339 -0.02475 -0.02804 1.95660 A59 1.90131 0.00207 0.00099 0.00485 0.00591 1.90722 A60 1.85799 0.00339 0.00169 0.02200 0.02374 1.88173 A61 1.76976 0.00106 0.00064 0.00388 0.00453 1.77428 A62 1.94963 -0.00393 -0.00193 -0.01357 -0.01550 1.93414 A63 1.92751 -0.00177 -0.00091 -0.00878 -0.00966 1.91785 A64 2.01086 0.00255 0.00114 0.00235 0.00349 2.01434 A65 1.91135 -0.00283 -0.00137 -0.00606 -0.00749 1.90386 A66 1.89224 0.00438 0.00217 0.01993 0.02206 1.91430 A67 1.80520 -0.00038 -0.00022 0.00091 0.00063 1.80583 A68 1.99983 0.00340 0.00168 0.00113 0.00271 2.00254 A69 1.90695 -0.00245 -0.00119 -0.00293 -0.00418 1.90277 A70 1.95565 -0.00332 -0.00159 -0.01515 -0.01668 1.93897 A71 1.91075 -0.00224 -0.00112 -0.00868 -0.00978 1.90097 A72 1.88363 0.00446 0.00219 0.02293 0.02506 1.90869 A73 1.79344 -0.00216 -0.00107 -0.00424 -0.00535 1.78809 A74 1.91710 -0.00214 -0.00102 -0.01337 -0.01466 1.90244 A75 1.93863 0.00229 0.00116 0.00558 0.00669 1.94532 A76 1.95757 -0.00391 -0.00200 -0.01391 -0.01613 1.94144 A77 2.02263 -0.00077 -0.00041 -0.00917 -0.00954 2.01309 A78 1.83563 0.00629 0.00314 0.03278 0.03604 1.87167 A79 1.99335 0.00657 0.00318 0.00504 0.00828 2.00163 A80 1.80009 0.00306 0.00165 0.00478 0.00639 1.80648 A81 1.91706 -0.00207 -0.00099 0.00043 -0.00067 1.91638 A82 1.95961 -0.01133 -0.00580 -0.02284 -0.02863 1.93098 A83 1.90344 -0.00180 -0.00083 -0.00744 -0.00821 1.89523 A84 1.88594 0.00589 0.00297 0.02204 0.02491 1.91086 A85 2.14600 -0.01115 -0.00575 -0.02059 -0.02641 2.11959 A86 1.84655 0.00560 0.00270 0.00823 0.01078 1.85733 A87 1.84872 0.00443 0.00224 0.01448 0.01646 1.86517 A88 1.86485 0.00029 0.00032 -0.00901 -0.00881 1.85604 A89 1.86593 0.00151 0.00089 -0.00563 -0.00457 1.86136 A90 1.87869 0.00034 0.00013 0.01792 0.01779 1.89648 A91 2.16092 -0.01984 -0.01114 -0.00858 -0.01971 2.14121 A92 2.11392 -0.02186 -0.01346 -0.00250 -0.01596 2.09796 A93 2.00833 0.04170 0.02459 0.01109 0.03568 2.04401 A94 2.08814 -0.00104 -0.00048 -0.00196 -0.00244 2.08570 A95 2.10702 0.00003 0.00004 -0.00016 -0.00012 2.10691 A96 2.08798 0.00101 0.00044 0.00212 0.00256 2.09054 A97 2.08938 -0.01029 -0.00531 -0.01423 -0.01953 2.06984 A98 2.12059 0.01353 0.00717 0.01703 0.02420 2.14478 A99 2.07322 -0.00323 -0.00186 -0.00280 -0.00466 2.06856 A100 2.12523 -0.01475 -0.00763 -0.01322 -0.02083 2.10440 A101 2.06728 -0.03260 -0.01681 -0.02606 -0.04275 2.02453 A102 1.84021 -0.00598 -0.00341 -0.00561 -0.00914 1.83107 A103 1.84678 0.00396 0.00267 0.00098 0.00351 1.85029 A104 2.23691 -0.00267 -0.00160 -0.00155 -0.00311 2.23380 A105 2.19950 -0.00128 -0.00108 0.00060 -0.00044 2.19906 A106 2.06940 0.00875 0.00433 0.00695 0.01126 2.08066 A107 2.04770 -0.00390 -0.00163 -0.00486 -0.00652 2.04118 A108 2.16607 -0.00485 -0.00270 -0.00214 -0.00487 2.16121 A109 1.83402 0.00664 0.00322 0.01097 0.01418 1.84821 A110 1.84872 0.01091 0.00520 0.01872 0.02392 1.87264 A111 1.83704 0.00825 0.00400 0.01363 0.01762 1.85466 A112 1.84320 0.01089 0.00529 0.01783 0.02312 1.86633 A113 2.10895 0.00531 0.00598 -0.02060 -0.01462 2.09432 A114 2.09763 -0.00332 0.00132 -0.03074 -0.02942 2.06821 A115 1.86446 -0.00462 -0.00253 -0.00177 -0.00431 1.86015 A116 1.92656 -0.00352 -0.00183 -0.00310 -0.00484 1.92172 A117 2.22366 -0.00062 0.00265 -0.01787 -0.01522 2.20844 A118 2.24538 -0.00736 -0.00047 -0.02470 -0.02517 2.22021 A119 2.31087 0.02384 0.01748 -0.01376 0.00372 2.31458 A120 1.90367 0.01368 0.00709 0.02366 0.03089 1.93457 A121 1.88863 -0.01262 -0.00591 -0.02375 -0.03124 1.85739 A122 1.91871 -0.01548 -0.00842 -0.02528 -0.03506 1.88365 A123 1.90440 0.02580 0.01265 0.04359 0.05639 1.96079 A124 1.98753 0.00319 0.00177 0.00881 0.01102 1.99855 A125 1.85818 -0.01576 -0.00750 -0.02943 -0.03830 1.81987 A126 1.88838 0.02290 0.01155 0.04093 0.05260 1.94098 A127 1.91685 0.00157 0.00119 -0.01244 -0.01394 1.90291 A128 1.84983 -0.02566 -0.01241 -0.04148 -0.05549 1.79434 A129 1.96180 0.00244 0.00063 0.01938 0.02007 1.98188 A130 1.93899 0.02360 0.01219 0.03054 0.04347 1.98246 A131 1.90458 -0.02609 -0.01339 -0.04012 -0.05504 1.84954 D1 -0.01079 0.00003 0.00001 0.00044 0.00045 -0.01034 D2 3.13152 -0.00003 -0.00002 0.00044 0.00045 3.13197 D3 3.13395 0.00010 0.00005 0.00038 0.00039 3.13435 D4 -0.00692 0.00003 0.00002 0.00038 0.00039 -0.00653 D5 0.00478 0.00006 0.00003 -0.00049 -0.00049 0.00429 D6 -3.13561 -0.00018 -0.00008 -0.00479 -0.00496 -3.14057 D7 -3.13996 -0.00001 -0.00001 -0.00042 -0.00042 -3.14037 D8 0.00284 -0.00024 -0.00011 -0.00471 -0.00488 -0.00205 D9 -0.00477 0.00009 0.00004 0.00296 0.00305 -0.00172 D10 3.13459 0.00009 0.00004 0.00291 0.00300 3.13759 D11 3.13608 0.00016 0.00008 0.00297 0.00306 3.13914 D12 -0.00774 0.00016 0.00008 0.00292 0.00302 -0.00473 D13 0.01723 -0.00019 -0.00009 -0.00301 -0.00307 0.01416 D14 -3.12866 -0.00079 -0.00037 -0.01535 -0.01573 3.13880 D15 -3.12561 0.00007 0.00003 0.00148 0.00145 -3.12415 D16 0.01169 -0.00052 -0.00025 -0.01087 -0.01121 0.00049 D17 0.02830 -0.00052 -0.00025 -0.00702 -0.00725 0.02105 D18 -3.11099 -0.00049 -0.00024 -0.00694 -0.00716 -3.11815 D19 -3.10678 -0.00025 -0.00013 -0.00346 -0.00355 -3.11033 D20 0.03712 -0.00022 -0.00012 -0.00338 -0.00346 0.03365 D21 -0.03474 0.00049 0.00023 0.00708 0.00726 -0.02747 D22 3.11146 0.00113 0.00053 0.02033 0.02084 3.13231 D23 3.10026 0.00030 0.00015 0.00361 0.00378 3.10404 D24 -0.03672 0.00093 0.00044 0.01685 0.01736 -0.01936 D25 0.00134 0.00027 0.00015 0.00116 0.00132 0.00267 D26 3.13993 0.00014 0.00007 0.00164 0.00172 -3.14154 D27 -0.01003 -0.00019 -0.00011 -0.00012 -0.00022 -0.01025 D28 3.13455 -0.00006 -0.00003 -0.00058 -0.00061 3.13394 D29 -0.01490 0.00126 0.00067 0.01479 0.01544 0.00055 D30 3.13000 0.00074 0.00038 0.00860 0.00876 3.13876 D31 0.02954 -0.00195 -0.00101 -0.02642 -0.02763 0.00191 D32 -3.11470 -0.00125 -0.00065 -0.01524 -0.01607 -3.13076 D33 -3.11541 -0.00139 -0.00070 -0.02007 -0.02088 -3.13630 D34 0.02353 -0.00070 -0.00034 -0.00889 -0.00932 0.01421 D35 3.09209 0.00150 0.00065 0.05324 0.05390 -3.13720 D36 1.01765 -0.00121 -0.00077 0.05646 0.05568 1.07333 D37 -1.03988 -0.00121 -0.00064 0.04164 0.04099 -0.99890 D38 -1.07805 0.00170 0.00112 0.04772 0.04881 -1.02924 D39 3.13070 -0.00101 -0.00031 0.05094 0.05059 -3.10190 D40 1.07316 -0.00101 -0.00018 0.03612 0.03590 1.10906 D41 0.95866 0.00317 0.00138 0.06145 0.06289 1.02155 D42 -1.11578 0.00046 -0.00004 0.06467 0.06467 -1.05110 D43 3.10987 0.00046 0.00009 0.04985 0.04998 -3.12333 D44 -3.05337 -0.00064 -0.00030 -0.00334 -0.00366 -3.05704 D45 1.14553 0.00031 0.00030 -0.00324 -0.00296 1.14257 D46 -0.94415 0.00021 0.00010 -0.00296 -0.00281 -0.94696 D47 -2.94363 -0.00006 0.00002 -0.00379 -0.00381 -2.94744 D48 1.30845 0.00121 0.00062 -0.00010 0.00054 1.30899 D49 -0.80063 0.00025 0.00014 -0.00619 -0.00605 -0.80668 D50 1.21017 -0.00078 -0.00060 -0.00289 -0.00352 1.20666 D51 -0.82093 0.00049 -0.00000 0.00080 0.00083 -0.82009 D52 -2.93001 -0.00047 -0.00048 -0.00528 -0.00576 -2.93577 D53 -0.83845 -0.00085 -0.00019 -0.01168 -0.01189 -0.85034 D54 -2.86955 0.00043 0.00041 -0.00799 -0.00754 -2.87709 D55 1.30456 -0.00053 -0.00007 -0.01407 -0.01413 1.29042 D56 2.96947 -0.00119 -0.00046 -0.01639 -0.01684 2.95263 D57 -1.19580 -0.00205 -0.00099 -0.01589 -0.01689 -1.21268 D58 0.88930 0.00061 0.00033 -0.00894 -0.00862 0.88068 D59 -3.13217 -0.00001 -0.00002 0.00155 0.00154 -3.13063 D60 0.00236 0.00028 0.00014 0.00324 0.00338 0.00574 D61 0.00702 -0.00001 -0.00002 0.00149 0.00149 0.00851 D62 3.14155 0.00028 0.00014 0.00319 0.00332 -3.13831 D63 3.11507 0.00073 0.00036 0.01005 0.01040 3.12547 D64 -0.02439 0.00044 0.00021 0.00684 0.00702 -0.01737 D65 -0.03831 0.00140 0.00071 0.02011 0.02079 -0.01752 D66 3.10542 0.00112 0.00056 0.01690 0.01741 3.12282 D67 0.01651 -0.00038 -0.00018 -0.00619 -0.00638 0.01013 D68 -3.12716 -0.00097 -0.00051 -0.01107 -0.01154 -3.13870 D69 -3.11598 -0.00084 -0.00041 -0.01393 -0.01440 -3.13038 D70 0.02355 -0.00142 -0.00073 -0.01881 -0.01956 0.00398 D71 -3.13604 -0.00054 -0.00029 -0.00677 -0.00701 3.14014 D72 -0.00547 -0.00002 -0.00002 0.00257 0.00269 -0.00277 D73 2.94254 0.00309 0.00155 0.03236 0.03390 2.97644 D74 -0.20796 0.00310 0.00155 0.03277 0.03431 -0.17366 D75 -0.20119 0.00337 0.00170 0.03560 0.03730 -0.16389 D76 2.93149 0.00338 0.00170 0.03601 0.03771 2.96920 D77 0.01620 -0.00021 -0.00011 -0.00442 -0.00455 0.01165 D78 -3.12335 -0.00048 -0.00025 -0.00750 -0.00779 -3.13115 D79 0.00067 0.00009 0.00005 0.00268 0.00273 0.00341 D80 -3.13832 0.00082 0.00046 0.00879 0.00918 -3.12914 D81 -0.03121 0.00227 0.00118 0.02674 0.02775 -0.00346 D82 3.11296 0.00160 0.00083 0.01588 0.01649 3.12944 D83 3.10808 0.00166 0.00084 0.02135 0.02221 3.13029 D84 -0.03094 0.00099 0.00049 0.01049 0.01095 -0.01999 D85 -2.30330 0.00106 0.00067 -0.00482 -0.00417 -2.30747 D86 1.83650 0.00794 0.00406 0.02294 0.02703 1.86353 D87 -0.25079 0.00037 0.00024 -0.00479 -0.00448 -0.25528 D88 -0.18297 -0.00098 -0.00050 -0.01436 -0.01489 -0.19785 D89 -2.32635 0.00590 0.00288 0.01339 0.01631 -2.31004 D90 1.86954 -0.00167 -0.00093 -0.01433 -0.01520 1.85434 D91 1.84644 -0.00055 -0.00021 -0.00324 -0.00353 1.84291 D92 -0.29694 0.00633 0.00317 0.02451 0.02767 -0.26927 D93 -2.38424 -0.00124 -0.00064 -0.00321 -0.00384 -2.38808 D94 2.74220 0.00123 0.00067 0.00068 0.00138 2.74358 D95 0.58649 0.00079 0.00039 0.00636 0.00681 0.59330 D96 -1.47450 0.00341 0.00164 0.01184 0.01348 -1.46102 D97 -2.82731 0.00343 0.00164 0.01500 0.01665 -2.81066 D98 1.30512 0.00173 0.00086 0.01666 0.01755 1.32266 D99 -0.80230 0.00002 0.00004 0.00650 0.00652 -0.79578 D100 -0.70374 0.00040 0.00011 0.00547 0.00559 -0.69815 D101 -2.85450 -0.00130 -0.00067 0.00712 0.00648 -2.84802 D102 1.32127 -0.00301 -0.00150 -0.00303 -0.00455 1.31672 D103 1.32227 0.00277 0.00139 0.01433 0.01572 1.33800 D104 -0.82848 0.00107 0.00061 0.01598 0.01661 -0.81187 D105 -2.93590 -0.00064 -0.00021 0.00583 0.00558 -2.93032 D106 2.67872 0.00266 0.00134 -0.00008 0.00130 2.68002 D107 0.54909 0.00212 0.00105 0.00267 0.00375 0.55284 D108 -1.49245 0.00208 0.00096 0.00232 0.00330 -1.48915 D109 -0.24641 0.00011 0.00004 0.01670 0.01668 -0.22973 D110 -2.38016 0.00254 0.00121 0.03421 0.03535 -2.34481 D111 1.78733 -0.00374 -0.00188 0.00591 0.00397 1.79130 D112 1.87202 0.00209 0.00108 0.00987 0.01102 1.88305 D113 -0.26173 0.00452 0.00224 0.02737 0.02969 -0.23203 D114 -2.37742 -0.00176 -0.00085 -0.00092 -0.00168 -2.37911 D115 -2.34224 0.00347 0.00176 0.02536 0.02714 -2.31510 D116 1.80719 0.00590 0.00293 0.04286 0.04581 1.85300 D117 -0.30850 -0.00038 -0.00017 0.01456 0.01443 -0.29407 D118 -1.10574 -0.00375 -0.00188 -0.03091 -0.03297 -1.13871 D119 3.13696 0.00078 0.00037 -0.01566 -0.01535 3.12161 D120 1.04336 -0.00002 -0.00000 -0.02189 -0.02166 1.02169 D121 0.59525 -0.00271 -0.00134 -0.01297 -0.01426 0.58099 D122 -1.49091 0.00400 0.00205 0.01168 0.01369 -1.47723 D123 2.76891 -0.00374 -0.00187 -0.02361 -0.02546 2.74345 D124 2.70350 -0.00547 -0.00268 -0.02572 -0.02835 2.67515 D125 0.61734 0.00123 0.00070 -0.00107 -0.00040 0.61694 D126 -1.40603 -0.00651 -0.00321 -0.03636 -0.03955 -1.44557 D127 -1.44162 -0.00008 -0.00008 -0.00249 -0.00254 -1.44416 D128 2.75541 0.00663 0.00331 0.02217 0.02541 2.78082 D129 0.73204 -0.00112 -0.00060 -0.01312 -0.01374 0.71831 D130 -3.11470 0.00061 0.00035 -0.00117 -0.00076 -3.11545 D131 1.16142 0.00034 0.00013 0.00186 0.00206 1.16348 D132 -0.98684 -0.00116 -0.00056 -0.00738 -0.00807 -0.99492 D133 2.72756 -0.00586 -0.00298 -0.03453 -0.03752 2.69004 D134 0.59608 0.00234 0.00126 -0.01248 -0.01121 0.58487 D135 -1.41101 -0.00508 -0.00254 -0.04032 -0.04285 -1.45386 D136 -1.39266 -0.00383 -0.00198 -0.04106 -0.04305 -1.43571 D137 2.75905 0.00437 0.00227 -0.01902 -0.01674 2.74231 D138 0.75196 -0.00305 -0.00154 -0.04686 -0.04838 0.70358 D139 0.69650 -0.00186 -0.00100 -0.02779 -0.02877 0.66773 D140 -1.43498 0.00634 0.00324 -0.00574 -0.00246 -1.43744 D141 2.84112 -0.00108 -0.00057 -0.03358 -0.03411 2.80702 D142 -1.05517 -0.00020 -0.00011 0.01145 0.01124 -1.04393 D143 -3.10494 0.00034 0.00017 0.02048 0.02058 -3.08436 D144 1.07328 0.00222 0.00109 0.02542 0.02668 1.09996 D145 1.85353 0.00195 0.00098 -0.00576 -0.00478 1.84875 D146 -0.29060 0.00461 0.00230 0.01464 0.01702 -0.27358 D147 -2.28193 -0.00018 0.00001 -0.01553 -0.01568 -2.29761 D148 -2.37186 -0.00368 -0.00180 -0.03054 -0.03225 -2.40411 D149 1.76720 -0.00102 -0.00048 -0.01014 -0.01046 1.75674 D150 -0.22413 -0.00580 -0.00277 -0.04031 -0.04316 -0.26729 D151 -0.26377 0.00106 0.00051 -0.00457 -0.00406 -0.26782 D152 -2.40789 0.00372 0.00183 0.01583 0.01774 -2.39016 D153 1.88396 -0.00107 -0.00045 -0.01434 -0.01496 1.86900 D154 -3.12084 -0.00277 -0.00139 0.01126 0.01004 -3.11079 D155 1.17956 0.00340 0.00168 0.03244 0.03392 1.21348 D156 -1.03340 0.00241 0.00124 0.02960 0.03087 -1.00253 D157 -1.47421 0.00081 0.00039 0.02620 0.02657 -1.44764 D158 1.66424 0.00164 0.00082 0.03950 0.04031 1.70455 D159 0.56729 0.00121 0.00060 0.01957 0.02008 0.58737 D160 -2.57745 0.00204 0.00103 0.03287 0.03382 -2.54363 D161 2.65697 0.00023 0.00007 0.02775 0.02790 2.68487 D162 -0.48777 0.00106 0.00050 0.04105 0.04164 -0.44612 D163 -0.74545 -0.00080 -0.00040 0.00433 0.00389 -0.74155 D164 -2.89944 -0.00451 -0.00214 0.00769 0.00545 -2.89399 D165 1.28390 0.00080 0.00050 0.01639 0.01716 1.30106 D166 3.01323 -0.00008 0.00001 0.00283 0.00269 3.01592 D167 -0.13292 -0.00068 -0.00027 -0.01023 -0.01057 -0.14349 D168 -1.13421 -0.00043 -0.00029 -0.00997 -0.01011 -1.14432 D169 2.00283 -0.00103 -0.00057 -0.02304 -0.02337 1.97946 D170 0.87336 0.00082 0.00043 0.00364 0.00393 0.87730 D171 -2.27279 0.00022 0.00015 -0.00943 -0.00932 -2.28211 D172 -0.16181 -0.00354 -0.00179 -0.01001 -0.01193 -0.17374 D173 -2.47548 0.00630 0.00330 0.01590 0.01925 -2.45624 D174 1.80873 0.00426 0.00205 0.01822 0.02041 1.82914 D175 3.13517 0.00009 0.00004 0.00130 0.00135 3.13652 D176 -0.00470 0.00024 0.00011 0.00290 0.00302 -0.00168 D177 0.00025 0.00003 0.00002 -0.00026 -0.00025 -0.00000 D178 -3.13962 0.00018 0.00009 0.00134 0.00142 -3.13820 D179 -3.09029 0.00836 0.00421 0.00765 0.01199 -3.07830 D180 1.12318 -0.02303 -0.01154 -0.04431 -0.05513 1.06804 D181 -0.89957 0.01127 0.00566 0.01789 0.02271 -0.87685 D182 1.02743 -0.00497 -0.00306 -0.00933 -0.01186 1.01557 D183 -1.11973 -0.02370 -0.01185 -0.05179 -0.06316 -1.18289 D184 3.10837 0.02062 0.01058 0.02511 0.03470 -3.14012 D185 -2.97663 0.01651 0.00850 0.02181 0.02958 -2.94705 D186 1.23730 -0.00718 -0.00370 -0.01748 -0.02137 1.21593 D187 -0.91484 -0.01642 -0.00868 -0.03554 -0.04330 -0.95813 D188 1.28575 0.02848 0.01420 0.06061 0.07412 1.35987 D189 -0.81754 -0.00326 -0.00160 0.00449 0.00275 -0.81479 D190 -2.97670 -0.01628 -0.00798 -0.01896 -0.02612 -3.00281 D191 -1.35108 -0.01637 -0.00826 -0.04015 -0.04752 -1.39861 D192 0.79094 -0.00796 -0.00409 -0.02212 -0.02622 0.76471 D193 2.89024 0.01534 0.00764 0.01739 0.02416 2.91440 D194 3.09848 -0.02111 -0.01122 -0.04730 -0.05664 3.04183 D195 -1.13738 0.00356 0.00180 -0.00673 -0.00483 -1.14221 D196 1.03523 0.00443 0.00167 0.01053 0.01023 1.04546 Item Value Threshold Converged? Maximum Force 0.124604 0.002500 NO RMS Force 0.018801 0.001667 NO Maximum Displacement 0.565340 0.010000 NO RMS Displacement 0.101220 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H28N7O14P2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.257501 0.652898 3.403076 2 6 0 -8.554482 0.917167 2.949350 3 6 0 -6.429654 -0.161632 2.635238 4 6 0 -8.112069 -0.418336 1.010247 5 6 0 9.798296 -0.558770 2.501682 6 6 0 6.929710 -1.248223 -0.756617 7 6 0 2.751794 1.421456 -0.685376 8 6 0 -3.765971 0.176721 -1.723898 9 6 0 -9.017210 0.381824 1.731126 10 6 0 8.686055 -1.756255 0.342115 11 6 0 9.869342 -2.277233 0.906493 12 6 0 8.128500 -0.626940 0.953496 13 6 0 4.005518 1.607484 0.175211 14 6 0 -4.390647 -1.022198 -1.003246 15 6 0 4.960218 2.710808 -0.350638 16 6 0 -5.670526 -1.529394 -1.680089 17 6 0 6.347565 2.030514 -0.320905 18 6 0 -6.322195 -2.339229 -0.545698 19 6 0 6.107692 0.763948 0.519509 20 6 0 -5.898135 -1.541212 0.723106 21 6 0 -10.360694 0.668858 1.293832 22 7 0 10.481291 -3.356809 0.424529 23 7 0 -10.863879 0.188832 0.166357 24 7 0 10.398704 -1.650527 1.977763 25 7 0 8.661882 -0.020325 2.024163 26 7 0 7.927480 -2.128238 -0.722788 27 7 0 7.010280 -0.318485 0.243975 28 7 0 -6.854872 -0.699185 1.454316 29 8 0 4.921147 3.885223 0.456774 30 8 0 -5.363369 -2.263215 -2.851910 31 8 0 7.385297 2.822562 0.234118 32 8 0 -5.771571 -3.650570 -0.537439 33 8 0 0.004751 -0.954872 0.266990 34 8 0 -1.833948 2.794321 -1.452578 35 8 0 -11.095635 1.381689 1.977598 36 8 0 0.929917 -0.887886 -1.995320 37 8 0 -1.287920 1.222239 -3.257554 38 8 0 4.767525 0.396721 0.193784 39 8 0 -4.829016 -0.679372 0.320294 40 8 0 1.941863 0.435772 -0.168057 41 8 0 -2.511367 0.430787 -1.232145 42 8 0 -0.201047 1.135976 -1.014149 43 15 0 0.669185 -0.106325 -0.790464 44 15 0 -1.469676 1.371797 -1.813686 45 1 0 -6.909650 1.057702 4.309281 46 1 0 -9.182468 1.526424 3.535789 47 1 0 -5.453460 -0.363246 2.974228 48 1 0 -8.403817 -0.813993 0.085251 49 1 0 10.244614 -0.101792 3.335918 50 1 0 6.165105 -1.264771 -1.476404 51 1 0 2.215417 2.378612 -0.709949 52 1 0 3.055632 1.168280 -1.708024 53 1 0 -4.412898 1.054656 -1.602200 54 1 0 -3.708486 -0.069646 -2.790639 55 1 0 3.701776 1.842803 1.204731 56 1 0 -3.653615 -1.832627 -0.944443 57 1 0 4.722360 3.003818 -1.381308 58 1 0 -6.320380 -0.680433 -1.934690 59 1 0 6.622293 1.733887 -1.340838 60 1 0 -7.401481 -2.441573 -0.695720 61 1 0 6.170886 1.009047 1.588036 62 1 0 -5.508206 -2.271296 1.442636 63 1 0 11.363199 -3.596374 0.757760 64 1 0 10.053023 -3.910858 -0.250819 65 1 0 -11.780197 0.417370 -0.069316 66 1 0 -10.359110 -0.384159 -0.435087 67 1 0 4.021090 4.247292 0.358149 68 1 0 -6.208755 -2.538677 -3.251216 69 1 0 7.441501 3.624591 -0.317552 70 1 0 -6.224403 -4.144439 0.171732 71 1 0 -0.263361 -0.572353 1.066397 72 1 0 -2.592101 3.164290 -1.828981 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1509217 0.0174654 0.0172439 724 basis functions, 1392 primitive gaussians, 724 cartesian basis functions 172 alpha electrons 172 beta electrons nuclear repulsion energy 5725.5982174472 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 5 forward-backward iterations EnCoef did 11 forward-backward iterations Rare condition: small coef for last iteration: 0.666D-15 Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. EnCoef did 6 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 11 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 29 forward-backward iterations Rare condition: small coef for last iteration: 0.271D-14 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: -0.130D-14 Restarting incremental Fock formation. Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 2 Erem= -2852.14731646170 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Matrix for removal 2 Erem= -2922.55388559084 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Matrix for removal 13 Erem= -2935.12610634569 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 14 Erem= -2935.12652717244 Crem= 0.000D+00 Matrix for removal 10 Erem= -2935.12878394589 Crem= 0.000D+00 EnCoef did 77 forward-backward iterations Matrix for removal 1 Erem= -2935.13047799623 Crem= 0.000D+00 EnCoef did 75 forward-backward iterations Matrix for removal 7 Erem= -2935.13560088092 Crem= 0.000D+00 Matrix for removal 8 Erem= -2935.14721617990 Crem= 0.000D+00 SCF Done: E(RB+HF-LYP) = -2935.95029057 A.U. after 47 cycles Convg = 0.3129D-08 -V/T = 2.0069 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.092908213 RMS 0.013538109 Step number 3 out of a maximum of 413 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.00231 0.00303 0.00414 0.00832 Eigenvalues --- 0.00918 0.00989 0.01234 0.01298 0.01338 Eigenvalues --- 0.01341 0.01359 0.01590 0.01838 0.01865 Eigenvalues --- 0.01932 0.01952 0.01978 0.02026 0.02047 Eigenvalues --- 0.02053 0.02054 0.02100 0.02111 0.02170 Eigenvalues --- 0.02227 0.02229 0.02269 0.02316 0.02357 Eigenvalues --- 0.02386 0.02406 0.02475 0.02546 0.02645 Eigenvalues --- 0.02879 0.02893 0.02999 0.03033 0.03212 Eigenvalues --- 0.03212 0.03526 0.03683 0.04222 0.04257 Eigenvalues --- 0.04420 0.04755 0.04857 0.05052 0.05134 Eigenvalues --- 0.05188 0.05203 0.05257 0.05291 0.05309 Eigenvalues --- 0.05319 0.05334 0.05404 0.05495 0.05507 Eigenvalues --- 0.05516 0.05881 0.05912 0.06017 0.06019 Eigenvalues --- 0.06072 0.06226 0.06289 0.06662 0.07787 Eigenvalues --- 0.07866 0.08551 0.08866 0.09901 0.10430 Eigenvalues --- 0.11617 0.11627 0.13034 0.13392 0.13929 Eigenvalues --- 0.13946 0.14212 0.14389 0.14716 0.14963 Eigenvalues --- 0.15128 0.15363 0.15387 0.15461 0.15823 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16009 0.16275 Eigenvalues --- 0.16834 0.17154 0.18984 0.19384 0.19824 Eigenvalues --- 0.20094 0.21805 0.21904 0.22017 0.22057 Eigenvalues --- 0.22080 0.22293 0.22358 0.23372 0.23420 Eigenvalues --- 0.23492 0.23650 0.24472 0.24997 0.24998 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25062 0.25300 0.25847 Eigenvalues --- 0.26050 0.27235 0.27513 0.27897 0.27998 Eigenvalues --- 0.28093 0.28260 0.33850 0.33973 0.33999 Eigenvalues --- 0.34100 0.34182 0.34215 0.34220 0.34227 Eigenvalues --- 0.34251 0.34311 0.34335 0.34923 0.36858 Eigenvalues --- 0.37532 0.38306 0.38384 0.38824 0.39800 Eigenvalues --- 0.39863 0.40379 0.40883 0.41305 0.41454 Eigenvalues --- 0.41511 0.41655 0.43226 0.43613 0.43654 Eigenvalues --- 0.43746 0.43911 0.44113 0.44402 0.44738 Eigenvalues --- 0.45092 0.45410 0.48890 0.49423 0.50028 Eigenvalues --- 0.50264 0.51007 0.51151 0.51296 0.51362 Eigenvalues --- 0.51530 0.51805 0.53086 0.53465 0.55289 Eigenvalues --- 0.55964 0.56755 0.58004 0.60949 0.61061 Eigenvalues --- 0.61248 0.62630 0.64662 0.72249 0.74302 Eigenvalues --- 0.77030 0.79878 0.93044 0.93332 0.94602 Eigenvalues --- 0.95881 0.98160 0.99257 0.99793 1.00454 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.780 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 3.35985 -2.35985 Cosine: 0.780 > 0.500 Length: 1.280 GDIIS step was calculated using 2 of the last 3 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.479 Iteration 1 RMS(Cart)= 0.16887314 RMS(Int)= 0.00311096 Iteration 2 RMS(Cart)= 0.00874296 RMS(Int)= 0.00053758 Iteration 3 RMS(Cart)= 0.00003088 RMS(Int)= 0.00053748 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00053748 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64418 -0.00310 -0.00296 -0.00245 -0.00543 2.63875 R2 2.63098 -0.00928 -0.01146 -0.00024 -0.01170 2.61927 R3 1.98743 0.02441 0.02732 0.00101 0.02833 2.01576 R4 2.66229 -0.00426 -0.00582 0.00036 -0.00547 2.65682 R5 1.99048 0.02436 0.02741 -0.00001 0.02740 2.01787 R6 2.58025 -0.00593 -0.00757 0.00144 -0.00612 2.57413 R7 1.98962 0.02342 0.02657 -0.00012 0.02644 2.01606 R8 2.65854 -0.01283 -0.01730 -0.00262 -0.01991 2.63864 R9 2.57490 -0.00693 -0.00873 0.00231 -0.00641 2.56849 R10 1.97951 0.02562 0.02772 -0.00015 0.02757 2.00708 R11 2.55422 -0.00771 -0.01027 -0.00033 -0.01052 2.54369 R12 2.54193 -0.00952 -0.01200 0.00493 -0.00693 2.53500 R13 1.98554 0.02626 0.02919 0.00255 0.03174 2.01728 R14 2.51491 -0.01376 -0.01775 -0.00220 -0.01996 2.49495 R15 2.58560 0.01531 0.01547 0.00030 0.01576 2.60136 R16 1.98465 0.02338 0.02606 0.00044 0.02650 2.01115 R17 2.89507 -0.00701 -0.01504 -0.00308 -0.01811 2.87696 R18 2.60150 0.03710 0.03433 0.01277 0.04711 2.64861 R19 2.07393 0.00179 0.00171 -0.00084 0.00087 2.07479 R20 2.07201 0.00063 0.00050 -0.00100 -0.00050 2.07151 R21 2.89502 -0.00837 -0.01977 0.00095 -0.01882 2.87620 R22 2.59134 0.03679 0.03340 0.00995 0.04334 2.63468 R23 2.07362 0.00235 0.00273 -0.00073 0.00200 2.07562 R24 2.07176 0.00092 0.00082 -0.00022 0.00060 2.07236 R25 2.72446 0.03964 0.04452 0.01273 0.05724 2.78170 R26 2.66586 0.00239 0.00267 -0.00105 0.00148 2.66734 R27 2.64562 0.00164 0.00440 -0.00490 -0.00056 2.64506 R28 2.56880 0.01783 0.01779 0.00195 0.01974 2.58854 R29 2.51572 0.02142 0.01861 0.00065 0.01926 2.53498 R30 2.54980 -0.00789 -0.01022 0.00626 -0.00402 2.54578 R31 2.53449 -0.01177 -0.01454 0.00873 -0.00575 2.52874 R32 2.56960 0.01591 0.01751 0.00535 0.02286 2.59246 R33 2.93078 0.00049 0.00017 0.00313 0.00328 2.93406 R34 2.70366 -0.00105 -0.00308 -0.00222 -0.00529 2.69837 R35 2.07659 0.00117 0.00202 -0.00034 0.00168 2.07827 R36 2.89902 -0.00294 -0.00586 0.00319 -0.00288 2.89615 R37 2.71322 0.00610 0.00599 0.00502 0.01086 2.72408 R38 2.07308 -0.00040 -0.00048 -0.00080 -0.00127 2.07181 R39 2.92048 0.00173 0.00653 0.00793 0.01441 2.93488 R40 2.69423 -0.00209 -0.00170 -0.00710 -0.00881 2.68542 R41 2.07415 0.00210 0.00374 -0.00094 0.00280 2.07695 R42 2.90757 0.00169 0.00668 0.00497 0.01169 2.91926 R43 2.67648 -0.01020 -0.01275 -0.00900 -0.02175 2.65474 R44 2.07687 0.00294 0.00491 0.00132 0.00624 2.08310 R45 2.90798 -0.00067 0.00008 0.00367 0.00372 2.91171 R46 2.68067 -0.00727 -0.00835 -0.00938 -0.01773 2.66294 R47 2.07330 0.00168 0.00279 0.00053 0.00332 2.07662 R48 2.94368 -0.00112 -0.00225 0.00489 0.00287 2.94655 R49 2.68771 -0.00771 -0.00927 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0.00831 -3.13000 D63 3.12547 0.00050 0.01175 0.00123 0.01291 3.13838 D64 -0.01737 0.00035 0.00793 0.00485 0.01274 -0.00463 D65 -0.01752 0.00091 0.02350 -0.00285 0.02066 0.00314 D66 3.12282 0.00076 0.01968 0.00077 0.02048 -3.13988 D67 0.01013 -0.00034 -0.00721 -0.00481 -0.01216 -0.00204 D68 -3.13870 -0.00032 -0.01305 0.02299 0.01006 -3.12864 D69 -3.13038 -0.00066 -0.01628 -0.00163 -0.01822 3.13459 D70 0.00398 -0.00063 -0.02211 0.02616 0.00401 0.00799 D71 3.14014 -0.00020 -0.00792 0.01008 0.00203 -3.14102 D72 -0.00277 0.00018 0.00304 0.00621 0.00942 0.00665 D73 2.97644 0.00257 0.03832 0.02557 0.06390 3.04035 D74 -0.17366 0.00257 0.03878 0.02519 0.06399 -0.10967 D75 -0.16389 0.00272 0.04216 0.02193 0.06407 -0.09982 D76 2.96920 0.00272 0.04262 0.02155 0.06416 3.03335 D77 0.01165 -0.00015 -0.00514 0.00017 -0.00509 0.00656 D78 -3.13115 -0.00029 -0.00881 0.00365 -0.00526 -3.13641 D79 0.00341 0.00007 0.00309 -0.00049 0.00282 0.00623 D80 -3.12914 0.00004 0.01037 -0.03525 -0.02482 3.12922 D81 -0.00346 0.00080 0.03136 -0.04664 -0.01530 -0.01876 D82 3.12944 0.00057 0.01863 -0.02328 -0.00460 3.12484 D83 3.13029 0.00092 0.02511 -0.01651 0.00828 3.13857 D84 -0.01999 0.00070 0.01238 0.00684 0.01898 -0.00101 D85 -2.30747 0.00057 -0.00471 -0.03168 -0.03645 -2.34392 D86 1.86353 0.00505 0.03055 -0.03863 -0.00802 1.85551 D87 -0.25528 0.00024 -0.00507 -0.02725 -0.03227 -0.28755 D88 -0.19785 -0.00042 -0.01683 -0.02536 -0.04223 -0.24009 D89 -2.31004 0.00406 0.01844 -0.03231 -0.01380 -2.32384 D90 1.85434 -0.00074 -0.01718 -0.02093 -0.03805 1.81629 D91 1.84291 -0.00044 -0.00398 -0.03123 -0.03535 1.80756 D92 -0.26927 0.00404 0.03128 -0.03818 -0.00692 -0.27619 D93 -2.38808 -0.00076 -0.00434 -0.02681 -0.03117 -2.41925 D94 2.74358 0.00115 0.00155 0.01702 0.01863 2.76220 D95 0.59330 0.00040 0.00769 0.01079 0.01854 0.61184 D96 -1.46102 0.00235 0.01523 0.01308 0.02834 -1.43268 D97 -2.81066 0.00245 0.01883 -0.01141 0.00743 -2.80323 D98 1.32266 0.00104 0.01983 -0.01092 0.00891 1.33157 D99 -0.79578 -0.00001 0.00737 -0.01071 -0.00340 -0.79918 D100 -0.69815 0.00056 0.00632 -0.00602 0.00030 -0.69785 D101 -2.84802 -0.00085 0.00733 -0.00554 0.00178 -2.84623 D102 1.31672 -0.00190 -0.00514 -0.00532 -0.01053 1.30620 D103 1.33800 0.00192 0.01777 -0.01428 0.00350 1.34150 D104 -0.81187 0.00051 0.01878 -0.01379 0.00498 -0.80689 D105 -2.93032 -0.00054 0.00631 -0.01357 -0.00733 -2.93764 D106 2.68002 0.00218 0.00147 0.00216 0.00371 2.68373 D107 0.55284 0.00136 0.00424 -0.00677 -0.00244 0.55040 D108 -1.48915 0.00152 0.00373 -0.00305 0.00072 -1.48843 D109 -0.22973 0.00001 0.01885 0.03097 0.04965 -0.18008 D110 -2.34481 0.00193 0.03995 0.03695 0.07680 -2.26801 D111 1.79130 -0.00234 0.00449 0.04033 0.04467 1.83597 D112 1.88305 0.00148 0.01246 0.03601 0.04855 1.93159 D113 -0.23203 0.00340 0.03356 0.04199 0.07570 -0.15634 D114 -2.37911 -0.00087 -0.00190 0.04537 0.04357 -2.33554 D115 -2.31510 0.00216 0.03068 0.02737 0.05808 -2.25702 D116 1.85300 0.00408 0.05178 0.03335 0.08523 1.93824 D117 -0.29407 -0.00019 0.01631 0.03673 0.05310 -0.24097 D118 -1.13871 -0.00272 -0.03726 -0.02389 -0.06165 -1.20035 D119 3.12161 0.00014 -0.01735 -0.03200 -0.04926 3.07235 D120 1.02169 -0.00019 -0.02449 -0.02954 -0.05362 0.96807 D121 0.58099 -0.00167 -0.01612 0.01753 0.00147 0.58245 D122 -1.47723 0.00254 0.01547 0.01251 0.02785 -1.44937 D123 2.74345 -0.00231 -0.02877 0.02310 -0.00566 2.73779 D124 2.67515 -0.00371 -0.03204 0.01212 -0.01985 2.65529 D125 0.61694 0.00050 -0.00046 0.00710 0.00653 0.62347 D126 -1.44557 -0.00435 -0.04470 0.01769 -0.02698 -1.47256 D127 -1.44416 0.00000 -0.00287 0.01386 0.01099 -1.43317 D128 2.78082 0.00421 0.02872 0.00884 0.03738 2.81819 D129 0.71831 -0.00064 -0.01553 0.01943 0.00386 0.72217 D130 -3.11545 0.00025 -0.00086 -0.00885 -0.00954 -3.12500 D131 1.16348 0.00037 0.00233 -0.00080 0.00172 1.16520 D132 -0.99492 -0.00087 -0.00913 -0.00454 -0.01402 -1.00894 D133 2.69004 -0.00371 -0.04241 -0.01060 -0.05302 2.63702 D134 0.58487 0.00117 -0.01267 -0.02784 -0.04055 0.54432 D135 -1.45386 -0.00346 -0.04843 -0.01994 -0.06830 -1.52215 D136 -1.43571 -0.00221 -0.04866 -0.01215 -0.06082 -1.49653 D137 2.74231 0.00267 -0.01892 -0.02939 -0.04835 2.69395 D138 0.70358 -0.00196 -0.05469 -0.02148 -0.07610 0.62748 D139 0.66773 -0.00107 -0.03252 -0.01790 -0.05032 0.61741 D140 -1.43744 0.00381 -0.00278 -0.03514 -0.03786 -1.47530 D141 2.80702 -0.00082 -0.03855 -0.02724 -0.06560 2.74142 D142 -1.04393 0.00001 0.01271 0.03620 0.04854 -0.99539 D143 -3.08436 0.00065 0.02326 0.03881 0.06206 -3.02230 D144 1.09996 0.00191 0.03015 0.03761 0.06815 1.16811 D145 1.84875 0.00128 -0.00540 -0.01491 -0.02032 1.82843 D146 -0.27358 0.00283 0.01923 -0.02353 -0.00420 -0.27778 D147 -2.29761 -0.00039 -0.01773 -0.02126 -0.03931 -2.33692 D148 -2.40411 -0.00232 -0.03646 -0.01342 -0.04970 -2.45381 D149 1.75674 -0.00077 -0.01182 -0.02204 -0.03358 1.72316 D150 -0.26729 -0.00399 -0.04878 -0.01977 -0.06869 -0.33598 D151 -0.26782 0.00058 -0.00459 -0.02258 -0.02719 -0.29501 D152 -2.39016 0.00212 0.02005 -0.03121 -0.01107 -2.40123 D153 1.86900 -0.00109 -0.01691 -0.02894 -0.04618 1.82282 D154 -3.11079 -0.00155 0.01135 0.02474 0.03649 -3.07430 D155 1.21348 0.00239 0.03834 0.02407 0.06198 1.27546 D156 -1.00253 0.00185 0.03489 0.02515 0.06007 -0.94246 D157 -1.44764 0.00092 0.03003 0.04288 0.07300 -1.37464 D158 1.70455 0.00118 0.04557 0.01441 0.05995 1.76450 D159 0.58737 0.00118 0.02270 0.05550 0.07802 0.66538 D160 -2.54363 0.00143 0.03823 0.02703 0.06497 -2.47866 D161 2.68487 0.00074 0.03154 0.05298 0.08477 2.76964 D162 -0.44612 0.00099 0.04707 0.02451 0.07172 -0.37440 D163 -0.74155 -0.00057 0.00440 0.00787 0.01242 -0.72914 D164 -2.89399 -0.00309 0.00616 -0.00036 0.00579 -2.88820 D165 1.30106 0.00048 0.01940 0.00058 0.02063 1.32169 D166 3.01592 -0.00045 0.00304 -0.03796 -0.03523 2.98069 D167 -0.14349 -0.00092 -0.01194 -0.04915 -0.06115 -0.20463 D168 -1.14432 -0.00018 -0.01143 -0.03056 -0.04176 -1.18608 D169 1.97946 -0.00065 -0.02641 -0.04175 -0.06768 1.91179 D170 0.87730 0.00026 0.00445 -0.03299 -0.02885 0.84844 D171 -2.28211 -0.00021 -0.01054 -0.04419 -0.05477 -2.33688 D172 -0.17374 -0.00211 -0.01348 0.01968 0.00603 -0.16771 D173 -2.45624 0.00374 0.02175 0.00598 0.02782 -2.42842 D174 1.82914 0.00294 0.02307 0.01391 0.03731 1.86645 D175 3.13652 0.00007 0.00153 0.00022 0.00178 3.13830 D176 -0.00168 0.00023 0.00342 0.00308 0.00653 0.00485 D177 -0.00000 0.00000 -0.00029 -0.00068 -0.00100 -0.00100 D178 -3.13820 0.00016 0.00160 0.00218 0.00375 -3.13445 D179 -3.07830 0.00534 0.01355 -0.01064 0.00312 -3.07518 D180 1.06804 -0.01479 -0.06232 0.00027 -0.06056 1.00748 D181 -0.87685 0.00622 0.02567 -0.01596 0.00801 -0.86884 D182 1.01557 -0.00483 -0.01341 -0.03507 -0.04780 0.96777 D183 -1.18289 -0.01548 -0.07139 -0.00882 -0.07900 -1.26190 D184 -3.14012 0.01215 0.03922 -0.03222 0.00512 -3.13501 D185 -2.94705 0.00942 0.03343 -0.02909 0.00277 -2.94428 D186 1.21593 -0.00556 -0.02415 -0.01848 -0.04292 1.17301 D187 -0.95813 -0.01080 -0.04894 -0.01385 -0.06093 -1.01906 D188 1.35987 0.01826 0.08378 0.00613 0.08842 1.44829 D189 -0.81479 -0.00037 0.00311 0.03729 0.04026 -0.77453 D190 -3.00281 -0.00929 -0.02952 0.03116 0.00328 -2.99953 D191 -1.39861 -0.01117 -0.05372 -0.02016 -0.07224 -1.47085 D192 0.76471 -0.00629 -0.02964 -0.02480 -0.05446 0.71025 D193 2.91440 0.00882 0.02731 -0.02918 -0.00349 2.91091 D194 3.04183 -0.01309 -0.06402 -0.00670 -0.06738 2.97445 D195 -1.14221 0.00171 -0.00546 -0.01838 -0.02360 -1.16581 D196 1.04546 0.00071 0.01157 -0.02091 -0.01293 1.03253 Item Value Threshold Converged? Maximum Force 0.092908 0.002500 NO RMS Force 0.013538 0.001667 NO Maximum Displacement 0.936694 0.010000 NO RMS Displacement 0.172056 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H28N7O14P2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.051294 -0.664469 3.478136 2 6 0 -8.338930 -0.210524 3.185280 3 6 0 -6.267251 -1.172910 2.454455 4 6 0 -7.978876 -0.777159 0.886268 5 6 0 9.549224 -1.460027 2.351034 6 6 0 6.914300 -0.942694 -1.103904 7 6 0 2.770263 1.623024 -0.368465 8 6 0 -3.809894 0.754990 -1.588801 9 6 0 -8.826920 -0.260148 1.867692 10 6 0 8.555493 -1.867430 -0.112581 11 6 0 9.668020 -2.612648 0.333800 12 6 0 8.026939 -0.936789 0.789483 13 6 0 4.009096 1.588188 0.515754 14 6 0 -4.385027 -0.631363 -1.336229 15 6 0 4.983898 2.771914 0.272377 16 6 0 -5.693478 -0.898258 -2.088233 17 6 0 6.375204 2.084744 0.208335 18 6 0 -6.275221 -2.083158 -1.285730 19 6 0 6.088562 0.646686 0.681533 20 6 0 -5.785131 -1.766999 0.160334 21 6 0 -10.191006 0.233752 1.618371 22 7 0 10.266199 -3.538429 -0.430795 23 7 0 -10.721119 0.199048 0.388957 24 7 0 10.145044 -2.382372 1.572465 25 7 0 8.488792 -0.706298 2.024075 26 7 0 7.846105 -1.860457 -1.284356 27 7 0 6.962354 -0.361588 0.143087 28 7 0 -6.732249 -1.234967 1.175613 29 8 0 4.952592 3.735720 1.316177 30 8 0 -5.417989 -1.151613 -3.442284 31 8 0 7.363844 2.666235 1.026997 32 8 0 -5.675272 -3.270263 -1.761800 33 8 0 -0.014874 -0.920412 0.010027 34 8 0 -1.848401 3.175031 -0.425401 35 8 0 -10.850366 0.680678 2.551520 36 8 0 0.831192 -0.244970 -2.243358 37 8 0 -1.410024 2.329253 -2.760902 38 8 0 4.753056 0.398873 0.249306 39 8 0 -4.754260 -0.798194 0.047180 40 8 0 1.948589 0.523176 -0.086292 41 8 0 -2.531075 0.838605 -1.039747 42 8 0 -0.214345 1.469721 -0.656422 43 15 0 0.651737 0.171318 -0.852544 44 15 0 -1.511782 1.973431 -1.341521 45 1 0 -6.666957 -0.627540 4.472498 46 1 0 -8.963327 0.180015 3.958476 47 1 0 -5.276664 -1.524025 2.637845 48 1 0 -8.279837 -0.817578 -0.131497 49 1 0 9.960484 -1.319023 3.325990 50 1 0 6.172736 -0.687476 -1.823338 51 1 0 2.221887 2.554367 -0.175221 52 1 0 3.074106 1.606977 -1.421587 53 1 0 -4.467312 1.516857 -1.148598 54 1 0 -3.766897 0.906469 -2.674085 55 1 0 3.702692 1.591999 1.571975 56 1 0 -3.641178 -1.387802 -1.612781 57 1 0 4.774150 3.275568 -0.681721 58 1 0 -6.366558 -0.032326 -1.977520 59 1 0 6.708823 2.050841 -0.838148 60 1 0 -7.362674 -2.165093 -1.396927 61 1 0 6.157423 0.601822 1.776331 62 1 0 -5.379446 -2.693436 0.583429 63 1 0 11.093773 -3.972705 -0.107542 64 1 0 9.883315 -3.792513 -1.306296 65 1 0 -11.644200 0.541875 0.279066 66 1 0 -10.255524 -0.150638 -0.409257 67 1 0 4.087383 4.177197 1.270779 68 1 0 -6.255681 -1.304282 -3.911172 69 1 0 7.440505 3.601192 0.772145 70 1 0 -6.082154 -4.025939 -1.303106 71 1 0 -0.214806 -0.706309 0.907583 72 1 0 -2.628450 3.658665 -0.643138 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1413667 0.0178838 0.0176375 724 basis functions, 1392 primitive gaussians, 724 cartesian basis functions 172 alpha electrons 172 beta electrons nuclear repulsion energy 5721.9616359475 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 3 forward-backward iterations EnCoef did 7 forward-backward iterations EnCoef did 5 forward-backward iterations EnCoef did 68 forward-backward iterations Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. EnCoef did 7 forward-backward iterations Rare condition: small coef for last iteration: -0.222D-15 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.431D-15 EnCoef did 2 forward-backward iterations EnCoef did 100 forward-backward iterations SCF Done: E(RB+HF-LYP) = -2936.01538058 A.U. after 28 cycles Convg = 0.2869D-08 -V/T = 2.0073 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.055592218 RMS 0.007620204 Step number 4 out of a maximum of 413 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 6.00D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00230 0.00231 0.00295 0.00416 0.00831 Eigenvalues --- 0.00914 0.00988 0.01221 0.01295 0.01335 Eigenvalues --- 0.01338 0.01355 0.01596 0.01840 0.01864 Eigenvalues --- 0.01928 0.01950 0.01980 0.02027 0.02047 Eigenvalues --- 0.02053 0.02054 0.02100 0.02110 0.02172 Eigenvalues --- 0.02227 0.02229 0.02269 0.02319 0.02360 Eigenvalues --- 0.02385 0.02413 0.02475 0.02532 0.02663 Eigenvalues --- 0.02869 0.02893 0.02992 0.03040 0.03212 Eigenvalues --- 0.03212 0.03577 0.03712 0.04231 0.04235 Eigenvalues --- 0.04538 0.04769 0.04874 0.05078 0.05112 Eigenvalues --- 0.05219 0.05220 0.05277 0.05309 0.05312 Eigenvalues --- 0.05319 0.05353 0.05395 0.05479 0.05507 Eigenvalues --- 0.05547 0.05878 0.05907 0.05921 0.05999 Eigenvalues --- 0.06118 0.06212 0.06228 0.06845 0.07784 Eigenvalues --- 0.07912 0.08525 0.08771 0.09766 0.10353 Eigenvalues --- 0.11548 0.11605 0.12916 0.13342 0.13871 Eigenvalues --- 0.13902 0.13969 0.14357 0.14555 0.14795 Eigenvalues --- 0.15270 0.15444 0.15481 0.15715 0.15980 Eigenvalues --- 0.15992 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16011 0.16699 Eigenvalues --- 0.16889 0.17140 0.18990 0.19234 0.19792 Eigenvalues --- 0.19985 0.21399 0.21639 0.22007 0.22030 Eigenvalues --- 0.22068 0.22093 0.22218 0.23367 0.23419 Eigenvalues --- 0.23472 0.23613 0.24290 0.24990 0.24997 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25021 0.25062 0.25245 0.25851 Eigenvalues --- 0.26179 0.27243 0.27521 0.27891 0.28018 Eigenvalues --- 0.28128 0.28284 0.33850 0.33973 0.33998 Eigenvalues --- 0.34101 0.34181 0.34213 0.34220 0.34229 Eigenvalues --- 0.34252 0.34312 0.34336 0.34920 0.36748 Eigenvalues --- 0.37508 0.38306 0.38390 0.38780 0.39784 Eigenvalues --- 0.39878 0.40392 0.40944 0.41326 0.41444 Eigenvalues --- 0.41514 0.41657 0.43234 0.43613 0.43688 Eigenvalues --- 0.43754 0.43913 0.44134 0.44445 0.44740 Eigenvalues --- 0.45095 0.45287 0.48869 0.49444 0.50038 Eigenvalues --- 0.50311 0.51000 0.51155 0.51310 0.51366 Eigenvalues --- 0.51536 0.51830 0.53080 0.53464 0.54922 Eigenvalues --- 0.55887 0.56733 0.57991 0.60949 0.61061 Eigenvalues --- 0.61256 0.62936 0.64776 0.71989 0.72469 Eigenvalues --- 0.76959 0.79852 0.93042 0.93356 0.94628 Eigenvalues --- 0.95977 0.98135 0.99259 0.99792 1.00628 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.852 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.32211 -1.32211 Cosine: 0.852 > 0.500 Length: 1.173 GDIIS step was calculated using 2 of the last 4 vectors. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.651 Iteration 1 RMS(Cart)= 0.17055618 RMS(Int)= 0.00516204 Iteration 2 RMS(Cart)= 0.01438166 RMS(Int)= 0.00041399 Iteration 3 RMS(Cart)= 0.00009686 RMS(Int)= 0.00041314 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00041314 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63875 -0.00149 -0.00467 0.00063 -0.00406 2.63469 R2 2.61927 -0.00369 -0.01007 0.00448 -0.00560 2.61367 R3 2.01576 0.01262 0.02437 -0.00199 0.02238 2.03814 R4 2.65682 -0.00181 -0.00470 0.00170 -0.00302 2.65380 R5 2.01787 0.01269 0.02357 -0.00168 0.02189 2.03977 R6 2.57413 -0.00326 -0.00527 -0.00020 -0.00546 2.56867 R7 2.01606 0.01211 0.02275 -0.00191 0.02083 2.03690 R8 2.63864 -0.00582 -0.01713 0.00383 -0.01329 2.62535 R9 2.56849 -0.00391 -0.00551 -0.00057 -0.00606 2.56243 R10 2.00708 0.01379 0.02372 -0.00023 0.02349 2.03057 R11 2.54369 -0.00333 -0.00905 0.00243 -0.00654 2.53716 R12 2.53500 -0.00460 -0.00597 0.00163 -0.00422 2.53078 R13 2.01728 0.01366 0.02731 -0.00180 0.02551 2.04279 R14 2.49495 -0.00688 -0.01717 0.00150 -0.01565 2.47929 R15 2.60136 0.00830 0.01356 0.00026 0.01374 2.61510 R16 2.01115 0.01219 0.02280 -0.00153 0.02127 2.03242 R17 2.87696 -0.00313 -0.01558 0.00343 -0.01215 2.86480 R18 2.64861 0.02191 0.04053 0.00531 0.04584 2.69445 R19 2.07479 0.00058 0.00075 -0.00177 -0.00103 2.07377 R20 2.07151 0.00029 -0.00043 -0.00026 -0.00069 2.07082 R21 2.87620 -0.00410 -0.01619 0.00221 -0.01398 2.86222 R22 2.63468 0.02055 0.03729 0.00208 0.03937 2.67405 R23 2.07562 0.00113 0.00172 -0.00066 0.00106 2.07668 R24 2.07236 0.00022 0.00052 -0.00126 -0.00075 2.07161 R25 2.78170 0.02301 0.04925 0.00551 0.05476 2.83646 R26 2.66734 0.00123 0.00128 -0.00038 0.00079 2.66813 R27 2.64506 0.00071 -0.00048 -0.00103 -0.00154 2.64352 R28 2.58854 0.00970 0.01698 0.00038 0.01745 2.60599 R29 2.53498 0.01048 0.01657 -0.00239 0.01418 2.54916 R30 2.54578 -0.00381 -0.00346 0.00138 -0.00210 2.54368 R31 2.52874 -0.00551 -0.00495 0.00237 -0.00255 2.52619 R32 2.59246 0.00794 0.01967 -0.00169 0.01791 2.61037 R33 2.93406 0.00051 0.00282 0.00002 0.00266 2.93672 R34 2.69837 -0.00103 -0.00455 -0.00285 -0.00714 2.69123 R35 2.07827 0.00074 0.00145 0.00048 0.00193 2.08020 R36 2.89615 -0.00110 -0.00248 0.00280 0.00013 2.89627 R37 2.72408 0.00379 0.00934 0.00205 0.01128 2.73536 R38 2.07181 -0.00032 -0.00110 -0.00046 -0.00156 2.07025 R39 2.93488 0.00093 0.01239 0.00102 0.01302 2.94790 R40 2.68542 -0.00068 -0.00758 0.00150 -0.00607 2.67935 R41 2.07695 0.00095 0.00241 -0.00081 0.00159 2.07854 R42 2.91926 0.00110 0.01006 0.00183 0.01192 2.93118 R43 2.65474 -0.00511 -0.01871 0.00128 -0.01743 2.63731 R44 2.08310 0.00153 0.00537 -0.00021 0.00515 2.08826 R45 2.91171 -0.00008 0.00320 0.00320 0.00639 2.91810 R46 2.66294 -0.00362 -0.01525 0.00095 -0.01430 2.64864 R47 2.07662 0.00088 0.00285 -0.00009 0.00277 2.07938 R48 2.94655 -0.00089 0.00246 -0.00205 0.00061 2.94716 R49 2.66967 -0.00354 -0.01552 0.00214 -0.01338 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D45 1.12845 -0.00016 -0.01215 -0.00751 -0.01975 1.10870 D46 -0.95848 0.00004 -0.00991 -0.00745 -0.01727 -0.97575 D47 -2.98281 -0.00016 -0.03043 -0.01274 -0.04331 -3.02613 D48 1.27327 0.00031 -0.03073 -0.01691 -0.04756 1.22571 D49 -0.84136 0.00015 -0.02983 -0.01159 -0.04143 -0.88280 D50 1.17914 -0.00025 -0.02367 -0.01212 -0.03586 1.14328 D51 -0.84796 0.00023 -0.02397 -0.01628 -0.04011 -0.88807 D52 -2.96259 0.00007 -0.02308 -0.01096 -0.03398 -2.99657 D53 -0.88927 -0.00055 -0.03349 -0.01821 -0.05184 -0.94110 D54 -2.91637 -0.00007 -0.03379 -0.02237 -0.05608 -2.97245 D55 1.25218 -0.00023 -0.03290 -0.01705 -0.04996 1.20223 D56 2.90751 -0.00145 -0.03881 -0.04266 -0.08150 2.82601 D57 -1.26114 -0.00153 -0.04169 -0.03881 -0.08044 -1.34158 D58 0.84042 -0.00076 -0.03464 -0.04020 -0.07487 0.76555 D59 -3.12724 0.00008 0.00292 0.00378 0.00674 -3.12050 D60 0.01206 0.00016 0.00544 0.00338 0.00881 0.02087 D61 0.01388 0.00009 0.00463 0.00453 0.00918 0.02306 D62 -3.13000 0.00018 0.00715 0.00414 0.01124 -3.11875 D63 3.13838 0.00021 0.01111 -0.00339 0.00761 -3.13719 D64 -0.00463 0.00015 0.01096 -0.00195 0.00897 0.00433 D65 0.00314 0.00035 0.01777 -0.00928 0.00852 0.01166 D66 -3.13988 0.00029 0.01762 -0.00783 0.00988 -3.13000 D67 -0.00204 -0.00014 -0.01046 0.00414 -0.00640 -0.00844 D68 -3.12864 -0.00063 0.00865 -0.03224 -0.02350 3.13105 D69 3.13459 -0.00027 -0.01567 0.00873 -0.00714 3.12745 D70 0.00799 -0.00076 0.00345 -0.02765 -0.02424 -0.01625 D71 -3.14102 -0.00043 0.00174 -0.01776 -0.01613 3.12603 D72 0.00665 -0.00027 0.00810 -0.02340 -0.01520 -0.00856 D73 3.04035 0.00161 0.05498 0.01150 0.06651 3.10685 D74 -0.10967 0.00162 0.05505 0.01234 0.06741 -0.04226 D75 -0.09982 0.00167 0.05512 0.01005 0.06515 -0.03467 D76 3.03335 0.00168 0.05519 0.01089 0.06605 3.09941 D77 0.00656 -0.00011 -0.00438 0.00078 -0.00377 0.00279 D78 -3.13641 -0.00017 -0.00453 0.00219 -0.00246 -3.13887 D79 0.00623 0.00001 0.00242 -0.00459 -0.00189 0.00433 D80 3.12922 0.00062 -0.02136 0.04058 0.01930 -3.13467 D81 -0.01876 0.00148 -0.01316 0.06535 0.05193 0.03317 D82 3.12484 0.00109 -0.00396 0.04166 0.03751 -3.12084 D83 3.13857 0.00086 0.00712 0.02718 0.03403 -3.11058 D84 -0.00101 0.00047 0.01633 0.00349 0.01961 0.01860 D85 -2.34392 0.00055 -0.03136 -0.04445 -0.07589 -2.41981 D86 1.85551 0.00279 -0.00690 -0.05191 -0.05871 1.79680 D87 -0.28755 0.00001 -0.02776 -0.05635 -0.08427 -0.37182 D88 -0.24009 -0.00031 -0.03633 -0.05162 -0.08799 -0.32808 D89 -2.32384 0.00194 -0.01187 -0.05909 -0.07081 -2.39465 D90 1.81629 -0.00085 -0.03274 -0.06352 -0.09638 1.71991 D91 1.80756 -0.00013 -0.03042 -0.04779 -0.07842 1.72914 D92 -0.27619 0.00211 -0.00595 -0.05525 -0.06124 -0.33743 D93 -2.41925 -0.00068 -0.02682 -0.05968 -0.08680 -2.50605 D94 2.76220 0.00055 0.01602 0.02019 0.03617 2.79837 D95 0.61184 0.00026 0.01595 0.02603 0.04169 0.65353 D96 -1.43268 0.00138 0.02438 0.02592 0.05037 -1.38231 D97 -2.80323 0.00143 0.00639 0.00309 0.00947 -2.79375 D98 1.33157 0.00059 0.00767 -0.00088 0.00675 1.33833 D99 -0.79918 -0.00003 -0.00292 -0.00002 -0.00300 -0.80218 D100 -0.69785 0.00046 0.00026 0.00645 0.00671 -0.69114 D101 -2.84623 -0.00038 0.00153 0.00248 0.00399 -2.84224 D102 1.30620 -0.00100 -0.00905 0.00334 -0.00577 1.30043 D103 1.34150 0.00101 0.00301 -0.00006 0.00298 1.34447 D104 -0.80689 0.00017 0.00429 -0.00402 0.00026 -0.80663 D105 -2.93764 -0.00046 -0.00630 -0.00317 -0.00950 -2.94714 D106 2.68373 0.00145 0.00319 0.00203 0.00529 2.68901 D107 0.55040 0.00090 -0.00210 -0.00290 -0.00487 0.54553 D108 -1.48843 0.00110 0.00062 0.00099 0.00171 -1.48672 D109 -0.18008 -0.00001 0.04272 0.05570 0.09805 -0.08203 D110 -2.26801 0.00092 0.06607 0.05544 0.12139 -2.14662 D111 1.83597 -0.00115 0.03843 0.06389 0.10191 1.93788 D112 1.93159 0.00107 0.04177 0.06473 0.10631 2.03791 D113 -0.15634 0.00200 0.06512 0.06447 0.12966 -0.02668 D114 -2.33554 -0.00007 0.03748 0.07292 0.11017 -2.22537 D115 -2.25702 0.00135 0.04997 0.06303 0.11308 -2.14393 D116 1.93824 0.00228 0.07333 0.06277 0.13643 2.07466 D117 -0.24097 0.00021 0.04568 0.07123 0.11695 -0.12402 D118 -1.20035 -0.00194 -0.05303 -0.03858 -0.09273 -1.29309 D119 3.07235 -0.00034 -0.04238 -0.04438 -0.08590 2.98646 D120 0.96807 -0.00028 -0.04613 -0.03652 -0.08239 0.88568 D121 0.58245 -0.00105 0.00126 -0.00691 -0.00567 0.57678 D122 -1.44937 0.00122 0.02396 -0.01034 0.01352 -1.43586 D123 2.73779 -0.00176 -0.00487 -0.01952 -0.02444 2.71335 D124 2.65529 -0.00174 -0.01708 0.00094 -0.01613 2.63916 D125 0.62347 0.00053 0.00562 -0.00250 0.00306 0.62653 D126 -1.47256 -0.00245 -0.02321 -0.01168 -0.03490 -1.50746 D127 -1.43317 0.00012 0.00945 -0.00328 0.00612 -1.42705 D128 2.81819 0.00239 0.03215 -0.00672 0.02531 2.84350 D129 0.72217 -0.00059 0.00332 -0.01590 -0.01265 0.70951 D130 -3.12500 -0.00003 -0.00821 -0.00853 -0.01663 3.14156 D131 1.16520 0.00018 0.00148 -0.01312 -0.01147 1.15373 D132 -1.00894 -0.00056 -0.01206 -0.00927 -0.02161 -1.03055 D133 2.63702 -0.00196 -0.04561 -0.03792 -0.08353 2.55349 D134 0.54432 0.00069 -0.03489 -0.04227 -0.07745 0.46687 D135 -1.52215 -0.00183 -0.05876 -0.04174 -0.10032 -1.62248 D136 -1.49653 -0.00143 -0.05232 -0.04252 -0.09488 -1.59141 D137 2.69395 0.00122 -0.04160 -0.04687 -0.08880 2.60515 D138 0.62748 -0.00130 -0.06547 -0.04634 -0.11167 0.51581 D139 0.61741 -0.00058 -0.04329 -0.04074 -0.08380 0.53361 D140 -1.47530 0.00207 -0.03257 -0.04509 -0.07772 -1.55302 D141 2.74142 -0.00045 -0.05644 -0.04456 -0.10059 2.64082 D142 -0.99539 0.00048 0.04176 0.05834 0.09922 -0.89617 D143 -3.02230 0.00102 0.05339 0.05680 0.11088 -2.91142 D144 1.16811 0.00138 0.05863 0.05001 0.10883 1.27694 D145 1.82843 0.00089 -0.01748 0.00447 -0.01300 1.81543 D146 -0.27778 0.00162 -0.00361 0.00455 0.00104 -0.27675 D147 -2.33692 -0.00062 -0.03382 -0.00949 -0.04361 -2.38053 D148 -2.45381 -0.00081 -0.04276 0.01252 -0.03012 -2.48393 D149 1.72316 -0.00008 -0.02889 0.01259 -0.01608 1.70708 D150 -0.33598 -0.00231 -0.05909 -0.00145 -0.06072 -0.39669 D151 -0.29501 0.00059 -0.02339 0.01062 -0.01280 -0.30782 D152 -2.40123 0.00132 -0.00953 0.01070 0.00124 -2.39999 D153 1.82282 -0.00091 -0.03973 -0.00335 -0.04340 1.77942 D154 -3.07430 -0.00063 0.03140 0.02367 0.05532 -3.01898 D155 1.27546 0.00127 0.05332 0.01920 0.07219 1.34765 D156 -0.94246 0.00144 0.05168 0.02928 0.08104 -0.86142 D157 -1.37464 0.00055 0.06280 0.01913 0.08215 -1.29249 D158 1.76450 0.00103 0.05158 0.04795 0.09972 1.86422 D159 0.66538 0.00085 0.06712 0.02823 0.09494 0.76033 D160 -2.47866 0.00132 0.05589 0.05706 0.11251 -2.36615 D161 2.76964 0.00057 0.07293 0.02438 0.09754 2.86718 D162 -0.37440 0.00105 0.06170 0.05320 0.11510 -0.25929 D163 -0.72914 -0.00032 0.01068 0.01076 0.02225 -0.70689 D164 -2.88820 -0.00171 0.00498 0.00663 0.01207 -2.87613 D165 1.32169 0.00031 0.01775 0.00957 0.02808 1.34977 D166 2.98069 -0.00067 -0.03031 -0.04577 -0.07625 2.90444 D167 -0.20463 -0.00089 -0.05260 -0.04742 -0.09990 -0.30453 D168 -1.18608 -0.00042 -0.03593 -0.04628 -0.08204 -1.26812 D169 1.91179 -0.00064 -0.05822 -0.04792 -0.10570 1.80609 D170 0.84844 0.00004 -0.02482 -0.03759 -0.06283 0.78561 D171 -2.33688 -0.00018 -0.04712 -0.03923 -0.08648 -2.42336 D172 -0.16771 -0.00133 0.00519 -0.00117 0.00386 -0.16385 D173 -2.42842 0.00290 0.02393 0.01040 0.03441 -2.39400 D174 1.86645 0.00216 0.03210 0.01114 0.04358 1.91003 D175 3.13830 0.00003 0.00153 -0.00102 0.00055 3.13884 D176 0.00485 0.00022 0.00562 0.00380 0.00945 0.01430 D177 -0.00100 -0.00002 -0.00086 -0.00063 -0.00152 -0.00252 D178 -3.13445 0.00017 0.00323 0.00420 0.00739 -3.12706 D179 -3.07518 0.00292 0.00268 -0.00784 -0.00497 -3.08015 D180 1.00748 -0.00822 -0.05210 -0.01215 -0.06322 0.94427 D181 -0.86884 0.00223 0.00689 -0.01659 -0.01091 -0.87975 D182 0.96777 -0.00375 -0.04112 -0.03375 -0.07461 0.89315 D183 -1.26190 -0.00900 -0.06797 -0.02906 -0.09630 -1.35820 D184 -3.13501 0.00464 0.00440 -0.03868 -0.03526 3.11292 D185 -2.94428 0.00396 0.00238 -0.02604 -0.02470 -2.96898 D186 1.17301 -0.00426 -0.03693 -0.02888 -0.06607 1.10694 D187 -1.01906 -0.00619 -0.05242 -0.02294 -0.07405 -1.09312 D188 1.44829 0.01041 0.07607 0.02658 0.10176 1.55005 D189 -0.77453 0.00074 0.03464 0.02926 0.06397 -0.71055 D190 -2.99953 -0.00328 0.00282 0.03586 0.03949 -2.96005 D191 -1.47085 -0.00648 -0.06215 -0.02608 -0.08722 -1.55806 D192 0.71025 -0.00462 -0.04685 -0.03180 -0.07864 0.63162 D193 2.91091 0.00325 -0.00300 -0.03259 -0.03662 2.87429 D194 2.97445 -0.00689 -0.05797 -0.02070 -0.07671 2.89774 D195 -1.16581 0.00017 -0.02030 -0.02540 -0.04544 -1.21125 D196 1.03253 -0.00197 -0.01112 -0.03400 -0.04734 0.98519 Item Value Threshold Converged? Maximum Force 0.055592 0.002500 NO RMS Force 0.007620 0.001667 NO Maximum Displacement 0.916250 0.010000 NO RMS Displacement 0.171832 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H28N7O14P2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.052103 -1.571415 3.227346 2 6 0 -8.303727 -0.989234 3.031531 3 6 0 -6.255352 -1.839287 2.128990 4 6 0 -7.888217 -0.960859 0.673025 5 6 0 9.320650 -2.037018 2.126392 6 6 0 6.967614 -0.712995 -1.296616 7 6 0 2.799752 1.658099 -0.205822 8 6 0 -3.832913 1.090832 -1.337327 9 6 0 -8.737573 -0.672610 1.733965 10 6 0 8.517041 -1.868524 -0.415958 11 6 0 9.575338 -2.734309 -0.063937 12 6 0 7.954810 -1.133152 0.632864 13 6 0 4.052413 1.552646 0.641491 14 6 0 -4.364848 -0.324261 -1.430280 15 6 0 5.025594 2.752507 0.473234 16 6 0 -5.673445 -0.453140 -2.217652 17 6 0 6.428272 2.070795 0.438028 18 6 0 -6.207773 -1.816254 -1.705437 19 6 0 6.117234 0.582986 0.710439 20 6 0 -5.697537 -1.821033 -0.231704 21 6 0 -10.094321 -0.042210 1.612277 22 7 0 10.212902 -3.499146 -0.974006 23 7 0 -10.573505 0.261171 0.385869 24 7 0 9.960662 -2.797974 1.224218 25 7 0 8.313563 -1.178740 1.919820 26 7 0 7.892518 -1.588055 -1.613051 27 7 0 6.969075 -0.365994 0.043024 28 7 0 -6.679881 -1.543060 0.872137 29 8 0 4.980640 3.680644 1.544140 30 8 0 -5.394434 -0.371887 -3.582664 31 8 0 7.327869 2.525110 1.412095 32 8 0 -5.559957 -2.827188 -2.436320 33 8 0 -0.066172 -0.852582 0.166800 34 8 0 -1.840953 3.268555 0.346479 35 8 0 -10.734222 0.181570 2.629071 36 8 0 0.633118 0.033714 -2.118027 37 8 0 -1.493404 2.893075 -2.182205 38 8 0 4.783459 0.395391 0.248425 39 8 0 -4.707704 -0.829503 -0.117876 40 8 0 1.949243 0.550137 0.080666 41 8 0 -2.556936 1.057949 -0.726458 42 8 0 -0.227908 1.624142 -0.256538 43 15 0 0.592178 0.301189 -0.677893 44 15 0 -1.542380 2.275587 -0.849177 45 1 0 -6.696559 -1.818706 4.215109 46 1 0 -8.961481 -0.766800 3.857958 47 1 0 -5.274647 -2.278833 2.211686 48 1 0 -8.136736 -0.732568 -0.347138 49 1 0 9.670003 -2.126032 3.145503 50 1 0 6.264749 -0.279092 -1.985402 51 1 0 2.272418 2.590793 0.031382 52 1 0 3.060990 1.656513 -1.270058 53 1 0 -4.518322 1.720681 -0.753245 54 1 0 -3.753755 1.488692 -2.355761 55 1 0 3.778579 1.480529 1.705238 56 1 0 -3.605098 -0.969959 -1.884199 57 1 0 4.842931 3.273687 -0.477988 58 1 0 -6.373086 0.337390 -1.890976 59 1 0 6.844902 2.167027 -0.575854 60 1 0 -7.298191 -1.908977 -1.799617 61 1 0 6.203387 0.393431 1.788060 62 1 0 -5.292077 -2.814143 -0.006797 63 1 0 10.977932 -4.075140 -0.679455 64 1 0 9.921894 -3.497259 -1.932225 65 1 0 -11.486290 0.679765 0.345154 66 1 0 -10.100076 0.090233 -0.479123 67 1 0 4.160484 4.192901 1.465001 68 1 0 -6.212026 -0.451578 -4.099028 69 1 0 7.361235 3.494102 1.372117 70 1 0 -5.950054 -3.690105 -2.220218 71 1 0 -0.147329 -0.667020 1.105864 72 1 0 -2.614640 3.819006 0.204201 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1381675 0.0181792 0.0177877 724 basis functions, 1392 primitive gaussians, 724 cartesian basis functions 172 alpha electrons 172 beta electrons nuclear repulsion energy 5717.4659074697 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2936.04778455 A.U. after 19 cycles Convg = 0.5699D-08 -V/T = 2.0076 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.026639392 RMS 0.003147886 Step number 5 out of a maximum of 413 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.05D+00 RLast= 8.48D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00230 0.00231 0.00276 0.00415 0.00828 Eigenvalues --- 0.00889 0.00991 0.01183 0.01290 0.01322 Eigenvalues --- 0.01338 0.01352 0.01605 0.01844 0.01864 Eigenvalues --- 0.01925 0.01949 0.01982 0.02027 0.02047 Eigenvalues --- 0.02053 0.02054 0.02098 0.02110 0.02173 Eigenvalues --- 0.02227 0.02230 0.02267 0.02326 0.02358 Eigenvalues --- 0.02384 0.02456 0.02484 0.02532 0.02678 Eigenvalues --- 0.02875 0.02893 0.02978 0.03044 0.03211 Eigenvalues --- 0.03212 0.03635 0.03741 0.04186 0.04236 Eigenvalues --- 0.04612 0.04765 0.04828 0.04908 0.05145 Eigenvalues --- 0.05208 0.05307 0.05309 0.05319 0.05355 Eigenvalues --- 0.05363 0.05387 0.05388 0.05473 0.05507 Eigenvalues --- 0.05567 0.05780 0.05808 0.05925 0.05960 Eigenvalues --- 0.06115 0.06133 0.06241 0.06994 0.07796 Eigenvalues --- 0.07978 0.08503 0.08625 0.09679 0.10310 Eigenvalues --- 0.11501 0.11605 0.12843 0.13293 0.13713 Eigenvalues --- 0.13809 0.13847 0.14080 0.14362 0.14562 Eigenvalues --- 0.15416 0.15520 0.15662 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16006 0.16011 0.16065 0.16329 0.16928 Eigenvalues --- 0.17124 0.17491 0.19060 0.19116 0.19795 Eigenvalues --- 0.19860 0.21094 0.21432 0.21917 0.22002 Eigenvalues --- 0.22035 0.22061 0.22167 0.23411 0.23470 Eigenvalues --- 0.23516 0.23615 0.24177 0.24965 0.24996 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25011 0.25025 0.25069 0.25195 0.25861 Eigenvalues --- 0.26371 0.27256 0.27535 0.27893 0.28043 Eigenvalues --- 0.28166 0.28299 0.33850 0.33973 0.33999 Eigenvalues --- 0.34101 0.34179 0.34212 0.34220 0.34229 Eigenvalues --- 0.34253 0.34313 0.34336 0.34924 0.36499 Eigenvalues --- 0.37506 0.38262 0.38427 0.38781 0.39762 Eigenvalues --- 0.39895 0.40392 0.41002 0.41390 0.41431 Eigenvalues --- 0.41514 0.41688 0.43243 0.43613 0.43693 Eigenvalues --- 0.43759 0.43914 0.44143 0.44474 0.44715 Eigenvalues --- 0.44975 0.45529 0.48845 0.49493 0.50052 Eigenvalues --- 0.50369 0.50992 0.51160 0.51321 0.51370 Eigenvalues --- 0.51542 0.51840 0.53065 0.53385 0.54548 Eigenvalues --- 0.55829 0.56725 0.57958 0.60949 0.61061 Eigenvalues --- 0.61268 0.63326 0.64973 0.70388 0.72576 Eigenvalues --- 0.76944 0.80007 0.93043 0.93401 0.94624 Eigenvalues --- 0.96064 0.98129 0.99261 0.99791 1.00721 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.829 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.76357 -0.76357 Cosine: 0.829 > 0.500 Length: 1.207 GDIIS step was calculated using 2 of the last 5 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.715 Iteration 1 RMS(Cart)= 0.21745485 RMS(Int)= 0.00686140 Iteration 2 RMS(Cart)= 0.02132002 RMS(Int)= 0.00059863 Iteration 3 RMS(Cart)= 0.00013777 RMS(Int)= 0.00059621 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00059621 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63469 -0.00070 -0.00222 -0.00075 -0.00300 2.63169 R2 2.61367 -0.00031 -0.00306 0.00213 -0.00093 2.61274 R3 2.03814 0.00398 0.01222 0.00030 0.01251 2.05065 R4 2.65380 -0.00082 -0.00165 -0.00086 -0.00253 2.65127 R5 2.03977 0.00416 0.01195 0.00072 0.01267 2.05243 R6 2.56867 -0.00193 -0.00298 -0.00245 -0.00541 2.56327 R7 2.03690 0.00391 0.01137 0.00052 0.01189 2.04878 R8 2.62535 -0.00101 -0.00725 0.00204 -0.00521 2.62014 R9 2.56243 -0.00086 -0.00331 0.00075 -0.00253 2.55990 R10 2.03057 0.00429 0.01282 0.00007 0.01289 2.04346 R11 2.53716 -0.00063 -0.00357 0.00076 -0.00272 2.53444 R12 2.53078 -0.00142 -0.00230 -0.00004 -0.00226 2.52852 R13 2.04279 0.00449 0.01392 0.00092 0.01484 2.05764 R14 2.47929 -0.00137 -0.00854 0.00128 -0.00725 2.47204 R15 2.61510 0.00253 0.00750 0.00034 0.00774 2.62284 R16 2.03242 0.00401 0.01161 0.00073 0.01234 2.04475 R17 2.86480 -0.00104 -0.00663 -0.00075 -0.00738 2.85742 R18 2.69445 0.01014 0.02502 0.00831 0.03333 2.72777 R19 2.07377 0.00020 -0.00056 -0.00005 -0.00061 2.07315 R20 2.07082 -0.00022 -0.00038 -0.00122 -0.00160 2.06922 R21 2.86222 -0.00119 -0.00763 -0.00014 -0.00777 2.85445 R22 2.67405 0.00898 0.02149 0.00646 0.02795 2.70200 R23 2.07668 0.00016 0.00058 -0.00078 -0.00021 2.07647 R24 2.07161 0.00002 -0.00041 -0.00025 -0.00066 2.07096 R25 2.83646 0.00957 0.02989 0.00756 0.03745 2.87391 R26 2.66813 0.00037 0.00043 -0.00022 0.00014 2.66826 R27 2.64352 -0.00021 -0.00084 -0.00160 -0.00246 2.64106 R28 2.60599 0.00380 0.00953 0.00217 0.01181 2.61780 R29 2.54916 0.00297 0.00774 -0.00017 0.00757 2.55673 R30 2.54368 -0.00082 -0.00115 0.00078 -0.00036 2.54332 R31 2.52619 -0.00137 -0.00139 0.00065 -0.00076 2.52543 R32 2.61037 0.00241 0.00977 0.00035 0.01005 2.62041 R33 2.93672 -0.00028 0.00145 -0.00544 -0.00448 2.93224 R34 2.69123 -0.00022 -0.00390 -0.00152 -0.00478 2.68645 R35 2.08020 0.00015 0.00105 -0.00025 0.00080 2.08099 R36 2.89627 -0.00027 0.00007 0.00104 0.00101 2.89729 R37 2.73536 0.00140 0.00615 0.00128 0.00739 2.74274 R38 2.07025 -0.00006 -0.00085 0.00014 -0.00071 2.06954 R39 2.94790 0.00051 0.00710 0.00176 0.00782 2.95572 R40 2.67935 -0.00008 -0.00332 0.00022 -0.00309 2.67626 R41 2.07854 0.00008 0.00087 -0.00075 0.00012 2.07866 R42 2.93118 0.00054 0.00651 0.00128 0.00779 2.93897 R43 2.63731 -0.00111 -0.00951 0.00102 -0.00850 2.62881 R44 2.08826 0.00062 0.00281 0.00067 0.00348 2.09173 R45 2.91810 0.00042 0.00349 0.00549 0.00899 2.92709 R46 2.64864 -0.00027 -0.00780 0.00223 -0.00558 2.64307 R47 2.07938 0.00010 0.00151 -0.00059 0.00092 2.08030 R48 2.94716 -0.00004 0.00033 0.00025 0.00067 2.94783 R49 2.65629 -0.00075 -0.00730 0.00071 -0.00659 2.64970 R50 2.07567 0.00058 0.00228 -0.00024 0.00204 2.07771 R51 2.71992 -0.00028 0.00057 -0.00117 -0.00060 2.71932 R52 2.69086 0.00054 -0.00152 0.00402 0.00352 2.69437 R53 2.07407 -0.00009 -0.00034 0.00000 -0.00034 2.07374 R54 2.84134 0.00440 0.01720 0.00841 0.02561 2.86695 R55 2.65630 -0.00320 -0.01396 -0.00528 -0.01919 2.63711 R56 2.07117 0.00007 -0.00029 0.00014 -0.00015 2.07101 R57 2.55339 0.00690 0.01229 0.00041 0.01270 2.56609 R58 2.30935 0.00053 -0.00499 -0.00046 -0.00545 2.30390 R59 1.89331 0.00614 0.01338 0.00042 0.01380 1.90712 R60 1.89244 0.00606 0.01307 0.00048 0.01354 1.90598 R61 1.89920 0.00649 0.01466 0.00085 0.01551 1.91472 R62 1.89120 0.00639 0.01315 0.00060 0.01376 1.90496 R63 1.83345 -0.00076 -0.00224 -0.00001 -0.00225 1.83120 R64 1.83356 -0.00045 -0.00183 0.00019 -0.00164 1.83191 R65 1.83377 -0.00013 -0.00176 0.00107 -0.00069 1.83308 R66 1.83557 -0.00057 -0.00186 -0.00008 -0.00193 1.83363 R67 2.97482 0.02067 0.03238 0.00946 0.04184 3.01666 R68 1.81538 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-3.13719 -0.00002 0.00416 -0.00447 -0.00032 -3.13751 D64 0.00433 -0.00002 0.00490 -0.00393 0.00096 0.00529 D65 0.01166 0.00029 0.00465 0.01023 0.01489 0.02655 D66 -3.13000 0.00029 0.00539 0.01077 0.01617 -3.11383 D67 -0.00844 -0.00007 -0.00350 -0.00063 -0.00416 -0.01260 D68 3.13105 0.00043 -0.01283 0.03637 0.02356 -3.12857 D69 3.12745 -0.00032 -0.00390 -0.01218 -0.01615 3.11130 D70 -0.01625 0.00018 -0.01323 0.02482 0.01157 -0.00468 D71 3.12603 0.00050 -0.00881 0.03273 0.02391 -3.13324 D72 -0.00856 0.00081 -0.00830 0.04691 0.03867 0.03011 D73 3.10685 0.00054 0.03630 0.00202 0.03832 -3.13802 D74 -0.04226 0.00061 0.03680 0.00469 0.04148 -0.00077 D75 -0.03467 0.00054 0.03556 0.00148 0.03704 0.00237 D76 3.09941 0.00061 0.03605 0.00415 0.04020 3.13961 D77 0.00279 -0.00007 -0.00206 -0.00133 -0.00339 -0.00060 D78 -3.13887 -0.00006 -0.00134 -0.00081 -0.00216 -3.14103 D79 0.00433 0.00020 -0.00103 0.00970 0.00868 0.01301 D80 -3.13467 -0.00041 0.01053 -0.03593 -0.02538 3.12314 D81 0.03317 -0.00106 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-0.00164 0.00843 0.00676 -0.79542 D100 -0.69114 0.00020 0.00366 0.00412 0.00778 -0.68336 D101 -2.84224 -0.00009 0.00218 0.00440 0.00658 -2.83566 D102 1.30043 -0.00026 -0.00315 0.00575 0.00259 1.30302 D103 1.34447 0.00038 0.00162 0.00505 0.00668 1.35115 D104 -0.80663 0.00008 0.00014 0.00533 0.00547 -0.80116 D105 -2.94714 -0.00008 -0.00518 0.00668 0.00148 -2.94566 D106 2.68901 0.00070 0.00289 -0.00422 -0.00131 2.68771 D107 0.54553 0.00025 -0.00266 -0.00559 -0.00819 0.53734 D108 -1.48672 0.00039 0.00093 -0.00647 -0.00548 -1.49220 D109 -0.08203 0.00013 0.05352 0.09822 0.15133 0.06930 D110 -2.14662 0.00037 0.06626 0.10069 0.16692 -1.97970 D111 1.93788 0.00002 0.05563 0.10912 0.16401 2.10189 D112 2.03791 0.00050 0.05803 0.10078 0.15850 2.19641 D113 -0.02668 0.00074 0.07077 0.10326 0.17409 0.14741 D114 -2.22537 0.00039 0.06014 0.11168 0.17118 -2.05418 D115 -2.14393 0.00056 0.06173 0.10146 0.16357 -1.98036 D116 2.07466 0.00080 0.07447 0.10393 0.17916 2.25382 D117 -0.12402 0.00045 0.06383 0.11235 0.17625 0.05223 D118 -1.29309 -0.00087 -0.05062 -0.04516 -0.09796 -1.39105 D119 2.98646 -0.00085 -0.04688 -0.04816 -0.09294 2.89352 D120 0.88568 -0.00056 -0.04497 -0.04671 -0.09160 0.79408 D121 0.57678 -0.00023 -0.00310 -0.00064 -0.00377 0.57301 D122 -1.43586 0.00013 0.00738 -0.00466 0.00267 -1.43318 D123 2.71335 -0.00059 -0.01334 -0.00132 -0.01471 2.69864 D124 2.63916 -0.00033 -0.00880 0.00020 -0.00861 2.63055 D125 0.62653 0.00003 0.00167 -0.00383 -0.00217 0.62435 D126 -1.50746 -0.00069 -0.01905 -0.00049 -0.01955 -1.52701 D127 -1.42705 0.00018 0.00334 -0.00129 0.00202 -1.42503 D128 2.84350 0.00054 0.01381 -0.00532 0.00846 2.85196 D129 0.70951 -0.00018 -0.00691 -0.00197 -0.00892 0.70060 D130 3.14156 -0.00013 -0.00907 -0.01269 -0.02174 3.11983 D131 1.15373 -0.00010 -0.00626 -0.01371 -0.01991 1.13381 D132 -1.03055 -0.00031 -0.01180 -0.01337 -0.02525 -1.05580 D133 2.55349 -0.00023 -0.04559 -0.06729 -0.11283 2.44066 D134 0.46687 -0.00011 -0.04228 -0.07920 -0.12173 0.34513 D135 -1.62248 -0.00030 -0.05476 -0.07229 -0.12662 -1.74910 D136 -1.59141 -0.00066 -0.05179 -0.07653 -0.12850 -1.71990 D137 2.60515 -0.00054 -0.04847 -0.08843 -0.13740 2.46776 D138 0.51581 -0.00073 -0.06095 -0.08152 -0.14228 0.37353 D139 0.53361 -0.00013 -0.04574 -0.07600 -0.12134 0.41227 D140 -1.55302 -0.00001 -0.04242 -0.08790 -0.13024 -1.68326 D141 2.64082 -0.00020 -0.05491 -0.08100 -0.13513 2.50570 D142 -0.89617 0.00092 0.05416 0.07693 0.12921 -0.76696 D143 -2.91142 0.00132 0.06052 0.07657 0.13899 -2.77242 D144 1.27694 0.00105 0.05940 0.07084 0.13023 1.40716 D145 1.81543 0.00028 -0.00710 0.00091 -0.00617 1.80925 D146 -0.27675 0.00035 0.00057 -0.00263 -0.00199 -0.27874 D147 -2.38053 -0.00031 -0.02380 -0.00208 -0.02601 -2.40654 D148 -2.48393 -0.00014 -0.01644 0.00211 -0.01429 -2.49822 D149 1.70708 -0.00008 -0.00877 -0.00143 -0.01011 1.69697 D150 -0.39669 -0.00073 -0.03314 -0.00088 -0.03413 -0.43082 D151 -0.30782 0.00022 -0.00699 0.00025 -0.00676 -0.31458 D152 -2.39999 0.00028 0.00068 -0.00329 -0.00258 -2.40257 D153 1.77942 -0.00037 -0.02369 -0.00274 -0.02660 1.75281 D154 -3.01898 -0.00002 0.03020 0.02123 0.05148 -2.96749 D155 1.34765 0.00064 0.03940 0.02052 0.05982 1.40746 D156 -0.86142 0.00066 0.04423 0.02087 0.06515 -0.79626 D157 -1.29249 0.00105 0.04484 0.06353 0.10901 -1.18348 D158 1.86422 0.00047 0.05443 0.01302 0.06807 1.93229 D159 0.76033 0.00085 0.05182 0.07363 0.12462 0.88495 D160 -2.36615 0.00027 0.06141 0.02312 0.08368 -2.28247 D161 2.86718 0.00109 0.05324 0.07106 0.12452 2.99171 D162 -0.25929 0.00050 0.06283 0.02056 0.08358 -0.17571 D163 -0.70689 -0.00013 0.01214 0.02253 0.03640 -0.67049 D164 -2.87613 -0.00009 0.00659 0.01955 0.02701 -2.84912 D165 1.34977 -0.00012 0.01533 0.01716 0.03316 1.38293 D166 2.90444 -0.00078 -0.04162 -0.06788 -0.10954 2.79490 D167 -0.30453 -0.00102 -0.05453 -0.08259 -0.13700 -0.44153 D168 -1.26812 -0.00041 -0.04478 -0.06435 -0.10908 -1.37720 D169 1.80609 -0.00066 -0.05769 -0.07907 -0.13654 1.66955 D170 0.78561 -0.00046 -0.03429 -0.06553 -0.10008 0.68553 D171 -2.42336 -0.00071 -0.04721 -0.08024 -0.12754 -2.55090 D172 -0.16385 -0.00031 0.00211 0.00502 0.00704 -0.15681 D173 -2.39400 0.00080 0.01878 0.00159 0.02041 -2.37359 D174 1.91003 0.00074 0.02379 0.00408 0.02802 1.93805 D175 3.13884 -0.00000 0.00030 -0.00058 -0.00026 3.13858 D176 0.01430 0.00024 0.00516 0.00684 0.01201 0.02632 D177 -0.00252 -0.00004 -0.00083 -0.00116 -0.00201 -0.00453 D178 -3.12706 0.00021 0.00403 0.00625 0.01027 -3.11679 D179 -3.08015 0.00068 -0.00272 -0.01152 -0.01414 -3.09429 D180 0.94427 -0.00325 -0.03451 -0.01657 -0.05071 0.89355 D181 -0.87975 -0.00032 -0.00595 -0.01672 -0.02314 -0.90289 D182 0.89315 -0.00321 -0.04073 -0.04275 -0.08339 0.80977 D183 -1.35820 -0.00411 -0.05256 -0.03727 -0.08969 -1.44789 D184 3.11292 -0.00048 -0.01925 -0.04090 -0.06039 3.05253 D185 -2.96898 0.00031 -0.01348 -0.02266 -0.03646 -3.00544 D186 1.10694 -0.00264 -0.03606 -0.02650 -0.06275 1.04419 D187 -1.09312 -0.00277 -0.04042 -0.02378 -0.06371 -1.15683 D188 1.55005 0.00463 0.05554 0.03993 0.09526 1.64531 D189 -0.71055 0.00219 0.03492 0.04414 0.07913 -0.63142 D190 -2.96005 0.00095 0.02155 0.04314 0.06483 -2.89521 D191 -1.55806 -0.00348 -0.04761 -0.03719 -0.08445 -1.64252 D192 0.63162 -0.00316 -0.04292 -0.03881 -0.08170 0.54992 D193 2.87429 -0.00052 -0.01999 -0.03634 -0.05670 2.81759 D194 2.89774 -0.00324 -0.04187 -0.03336 -0.07462 2.82312 D195 -1.21125 -0.00132 -0.02480 -0.03425 -0.05892 -1.27017 D196 0.98519 -0.00275 -0.02584 -0.03728 -0.06386 0.92134 Item Value Threshold Converged? Maximum Force 0.026639 0.002500 NO RMS Force 0.003148 0.001667 NO Maximum Displacement 1.011322 0.010000 NO RMS Displacement 0.218316 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H28N7O14P2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.212296 -2.011443 -2.992757 2 6 0 8.409564 -1.328387 -2.794252 3 6 0 6.350326 -2.182383 -1.925342 4 6 0 7.816384 -1.015368 -0.495695 5 6 0 -9.137897 -2.244562 -2.059876 6 6 0 -7.048621 -0.623391 1.399169 7 6 0 -2.809808 1.676321 0.209521 8 6 0 3.827727 1.199597 1.131902 9 6 0 8.722382 -0.816045 -1.526167 10 6 0 -8.450638 -1.937872 0.495348 11 6 0 -9.424940 -2.894071 0.134627 12 6 0 -7.909632 -1.197216 -0.559165 13 6 0 -4.110938 1.616502 -0.558510 14 6 0 4.283403 -0.219568 1.376801 15 6 0 -5.087899 2.777699 -0.234679 16 6 0 5.542145 -0.348265 2.242619 17 6 0 -6.490538 2.096571 -0.357473 18 6 0 6.035457 -1.772649 1.859821 19 6 0 -6.155270 0.609753 -0.633540 20 6 0 5.594527 -1.860968 0.366121 21 6 0 10.045296 -0.074290 -1.414090 22 7 0 -10.038362 -3.680091 1.049175 23 7 0 10.408838 0.409187 -0.198349 24 7 0 -9.753780 -3.029287 -1.163426 25 7 0 -8.204528 -1.307337 -1.857961 26 7 0 -7.883448 -1.581987 1.708049 27 7 0 -6.983364 -0.356171 0.038751 28 7 0 6.663330 -1.696963 -0.698038 29 8 0 -5.024925 3.867181 -1.137301 30 8 0 5.191938 -0.150198 3.574274 31 8 0 -7.267596 2.570231 -1.419570 32 8 0 5.297874 -2.688430 2.623608 33 8 0 0.075286 -0.764624 -0.564099 34 8 0 1.858881 3.332368 -0.774545 35 8 0 10.724556 0.057901 -2.417840 36 8 0 -0.415113 0.040884 1.838415 37 8 0 1.553224 3.098816 1.812019 38 8 0 -4.809557 0.432322 -0.197095 39 8 0 4.665033 -0.848263 0.125539 40 8 0 -1.957131 0.605698 -0.249096 41 8 0 2.577780 1.151476 0.439262 42 8 0 0.240048 1.720815 -0.060821 43 15 0 -0.529064 0.347923 0.408178 44 15 0 1.570279 2.411091 0.510234 45 1 0 6.942773 -2.412234 -3.964505 46 1 0 9.125517 -1.165573 -3.594577 47 1 0 5.395550 -2.690156 -2.002770 48 1 0 7.961534 -0.634141 0.505765 49 1 0 -9.427612 -2.409354 -3.096463 50 1 0 -6.399304 -0.109482 2.095651 51 1 0 -2.307285 2.634729 0.029307 52 1 0 -2.993205 1.558050 1.282540 53 1 0 4.568998 1.749181 0.535345 54 1 0 3.704175 1.687739 2.105277 55 1 0 -3.907830 1.635315 -1.640669 56 1 0 3.470349 -0.789125 1.839309 57 1 0 -4.937640 3.129026 0.796800 58 1 0 6.296258 0.381851 1.891241 59 1 0 -7.015337 2.179497 0.606671 60 1 0 7.116711 -1.910178 2.004119 61 1 0 -6.263275 0.425549 -1.709939 62 1 0 5.174695 -2.855636 0.177856 63 1 0 -10.726024 -4.350669 0.739442 64 1 0 -9.808716 -3.599741 2.027993 65 1 0 11.295388 0.897193 -0.148323 66 1 0 9.886799 0.303917 0.657561 67 1 0 -4.261877 4.418722 -0.908001 68 1 0 5.963700 -0.244232 4.153318 69 1 0 -7.202682 3.537858 -1.440309 70 1 0 5.673310 -3.579113 2.538489 71 1 0 0.023299 -0.515040 -1.501457 72 1 0 2.610398 3.930199 -0.631572 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1359664 0.0185335 0.0178951 724 basis functions, 1392 primitive gaussians, 724 cartesian basis functions 172 alpha electrons 172 beta electrons nuclear repulsion energy 5717.6026462182 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2936.05897104 A.U. after 24 cycles Convg = 0.6674D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009178168 RMS 0.000986941 Step number 6 out of a maximum of 413 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.06D+00 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00218 0.00231 0.00235 0.00415 0.00809 Eigenvalues --- 0.00828 0.01002 0.01114 0.01284 0.01311 Eigenvalues --- 0.01338 0.01351 0.01616 0.01862 0.01864 Eigenvalues --- 0.01924 0.01948 0.01983 0.02027 0.02047 Eigenvalues --- 0.02053 0.02054 0.02101 0.02107 0.02180 Eigenvalues --- 0.02227 0.02236 0.02276 0.02327 0.02363 Eigenvalues --- 0.02384 0.02392 0.02478 0.02689 0.02858 Eigenvalues --- 0.02893 0.02959 0.03024 0.03088 0.03210 Eigenvalues --- 0.03213 0.03659 0.03737 0.04093 0.04156 Eigenvalues --- 0.04253 0.04833 0.04843 0.04934 0.05141 Eigenvalues --- 0.05204 0.05309 0.05320 0.05368 0.05384 Eigenvalues --- 0.05412 0.05428 0.05434 0.05474 0.05508 Eigenvalues --- 0.05559 0.05709 0.05736 0.05928 0.05942 Eigenvalues --- 0.06077 0.06116 0.06257 0.07058 0.07842 Eigenvalues --- 0.08027 0.08469 0.08558 0.09642 0.10242 Eigenvalues --- 0.11456 0.11609 0.12815 0.13179 0.13597 Eigenvalues --- 0.13759 0.13776 0.13831 0.14412 0.14423 Eigenvalues --- 0.15474 0.15518 0.15815 0.15965 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16009 0.16052 0.16119 0.16667 0.16973 Eigenvalues --- 0.17206 0.18007 0.19007 0.19217 0.19728 Eigenvalues --- 0.19800 0.20960 0.21374 0.21824 0.22008 Eigenvalues --- 0.22043 0.22068 0.22180 0.23407 0.23458 Eigenvalues --- 0.23583 0.23691 0.24179 0.24957 0.24982 Eigenvalues --- 0.24993 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.25006 0.25065 0.25146 0.25212 0.25880 Eigenvalues --- 0.26498 0.27286 0.27540 0.27918 0.28066 Eigenvalues --- 0.28172 0.28338 0.33850 0.33973 0.33999 Eigenvalues --- 0.34101 0.34181 0.34213 0.34221 0.34229 Eigenvalues --- 0.34255 0.34313 0.34334 0.34924 0.36808 Eigenvalues --- 0.37517 0.38182 0.38458 0.38810 0.39755 Eigenvalues --- 0.39890 0.40387 0.41053 0.41422 0.41462 Eigenvalues --- 0.41536 0.41762 0.43249 0.43613 0.43688 Eigenvalues --- 0.43757 0.43914 0.44140 0.44540 0.44714 Eigenvalues --- 0.45123 0.46223 0.48829 0.49528 0.50054 Eigenvalues --- 0.50398 0.50989 0.51161 0.51316 0.51382 Eigenvalues --- 0.51550 0.51954 0.53091 0.53384 0.55598 Eigenvalues --- 0.55844 0.56722 0.58106 0.60949 0.61063 Eigenvalues --- 0.61282 0.63743 0.65411 0.71784 0.74934 Eigenvalues --- 0.76942 0.80761 0.93054 0.93479 0.94686 Eigenvalues --- 0.96558 0.98205 0.99264 0.99793 1.01212 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.645 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.57775 -0.57775 Cosine: 0.645 > 0.500 Length: 1.552 GDIIS step was calculated using 2 of the last 6 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.578 Iteration 1 RMS(Cart)= 0.22018476 RMS(Int)= 0.00745540 Iteration 2 RMS(Cart)= 0.02412258 RMS(Int)= 0.00069152 Iteration 3 RMS(Cart)= 0.00015114 RMS(Int)= 0.00068899 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00068899 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63169 -0.00030 -0.00100 -0.00110 -0.00211 2.62958 R2 2.61274 0.00109 -0.00031 0.00148 0.00117 2.61391 R3 2.05065 -0.00061 0.00418 0.00117 0.00535 2.05601 R4 2.65127 -0.00003 -0.00085 -0.00050 -0.00135 2.64992 R5 2.05243 -0.00043 0.00423 0.00146 0.00569 2.05813 R6 2.56327 -0.00104 -0.00181 -0.00263 -0.00443 2.55884 R7 2.04878 -0.00054 0.00397 0.00114 0.00511 2.05389 R8 2.62014 0.00071 -0.00174 -0.00008 -0.00182 2.61832 R9 2.55990 -0.00040 -0.00085 -0.00135 -0.00218 2.55772 R10 2.04346 -0.00010 0.00431 0.00221 0.00651 2.04997 R11 2.53444 0.00073 -0.00091 0.00050 -0.00033 2.53410 R12 2.52852 -0.00019 -0.00075 -0.00074 -0.00144 2.52708 R13 2.05764 -0.00051 0.00496 0.00178 0.00674 2.06438 R14 2.47204 0.00053 -0.00242 -0.00087 -0.00332 2.46872 R15 2.62284 -0.00024 0.00259 0.00114 0.00365 2.62650 R16 2.04475 -0.00031 0.00412 0.00167 0.00579 2.05054 R17 2.85742 0.00010 -0.00247 -0.00131 -0.00378 2.85364 R18 2.72777 0.00256 0.01113 0.00943 0.02056 2.74833 R19 2.07315 -0.00022 -0.00021 -0.00067 -0.00088 2.07228 R20 2.06922 -0.00011 -0.00053 -0.00046 -0.00100 2.06823 R21 2.85445 0.00071 -0.00259 0.00061 -0.00199 2.85247 R22 2.70200 0.00095 0.00933 0.00614 0.01547 2.71747 R23 2.07647 -0.00033 -0.00007 -0.00082 -0.00089 2.07558 R24 2.07096 -0.00014 -0.00022 -0.00044 -0.00066 2.07030 R25 2.87391 0.00146 0.01251 0.00907 0.02158 2.89549 R26 2.66826 -0.00013 0.00005 -0.00033 -0.00034 2.66793 R27 2.64106 -0.00034 -0.00082 -0.00115 -0.00199 2.63907 R28 2.61780 0.00025 0.00395 0.00256 0.00656 2.62436 R29 2.55673 -0.00068 0.00253 0.00076 0.00328 2.56002 R30 2.54332 0.00029 -0.00012 0.00029 0.00020 2.54352 R31 2.52543 0.00066 -0.00025 0.00081 0.00053 2.52596 R32 2.62041 -0.00071 0.00336 0.00091 0.00425 2.62466 R33 2.93224 -0.00080 -0.00150 -0.00601 -0.00795 2.92429 R34 2.68645 -0.00029 -0.00160 -0.00297 -0.00374 2.68271 R35 2.08099 0.00004 0.00027 0.00027 0.00054 2.08153 R36 2.89729 0.00035 0.00034 0.00079 0.00113 2.89842 R37 2.74274 0.00046 0.00247 0.00186 0.00434 2.74709 R38 2.06954 0.00004 -0.00024 -0.00004 -0.00027 2.06927 R39 2.95572 -0.00130 0.00261 -0.00297 -0.00161 2.95411 R40 2.67626 0.00087 -0.00103 0.00108 0.00005 2.67631 R41 2.07866 -0.00044 0.00004 -0.00100 -0.00096 2.07770 R42 2.93897 -0.00016 0.00260 0.00186 0.00445 2.94342 R43 2.62881 0.00075 -0.00284 -0.00040 -0.00323 2.62558 R44 2.09173 0.00013 0.00116 0.00097 0.00213 2.09387 R45 2.92709 0.00118 0.00300 0.00788 0.01077 2.93786 R46 2.64307 0.00172 -0.00186 0.00213 0.00027 2.64333 R47 2.08030 -0.00032 0.00031 -0.00056 -0.00025 2.08005 R48 2.94783 -0.00021 0.00022 -0.00008 0.00014 2.94797 R49 2.64970 0.00070 -0.00220 -0.00010 -0.00230 2.64740 R50 2.07771 0.00008 0.00068 0.00056 0.00124 2.07894 R51 2.71932 -0.00107 -0.00020 -0.00217 -0.00237 2.71695 R52 2.69437 0.00080 0.00117 0.00380 0.00613 2.70051 R53 2.07374 -0.00037 -0.00011 -0.00103 -0.00114 2.07259 R54 2.86695 0.00113 0.00855 0.00673 0.01529 2.88224 R55 2.63711 -0.00110 -0.00641 -0.00586 -0.01226 2.62485 R56 2.07101 0.00002 -0.00005 -0.00002 -0.00007 2.07094 R57 2.56609 -0.00125 0.00424 0.00081 0.00505 2.57115 R58 2.30390 0.00023 -0.00182 -0.00096 -0.00278 2.30112 R59 1.90712 -0.00082 0.00461 0.00142 0.00603 1.91315 R60 1.90598 -0.00082 0.00452 0.00136 0.00589 1.91187 R61 1.91472 -0.00067 0.00518 0.00196 0.00714 1.92186 R62 1.90496 -0.00063 0.00459 0.00166 0.00625 1.91121 R63 1.83120 -0.00014 -0.00075 -0.00072 -0.00147 1.82973 R64 1.83191 0.00028 -0.00055 0.00007 -0.00048 1.83144 R65 1.83308 0.00139 -0.00023 0.00207 0.00184 1.83492 R66 1.83363 0.00017 -0.00065 -0.00012 -0.00077 1.83287 R67 3.01666 0.00406 0.01398 0.01092 0.02490 3.04156 R68 1.83570 0.00059 0.00679 0.00414 0.01092 1.84662 R69 3.03694 0.00455 0.01543 0.01206 0.02749 3.06443 R70 1.83471 0.00023 0.00680 0.00389 0.01068 1.84539 R71 2.77271 0.00059 0.00121 0.00115 0.00236 2.77507 R72 2.78239 0.00066 0.00156 0.00136 0.00291 2.78531 R73 3.01044 0.00151 0.01172 0.00777 0.01950 3.02994 R74 3.05103 0.00525 0.01570 0.01304 0.02874 3.07977 R75 3.10302 0.00918 0.01863 0.01799 0.03661 3.13964 R76 3.03070 0.00360 0.01360 0.01049 0.02409 3.05479 A1 2.07896 -0.00024 0.00004 -0.00077 -0.00074 2.07823 A2 2.12037 0.00008 0.00079 0.00066 0.00145 2.12182 A3 2.08385 0.00016 -0.00082 0.00012 -0.00071 2.08314 A4 2.09397 0.00033 -0.00063 0.00093 0.00030 2.09427 A5 2.13556 -0.00047 0.00380 -0.00002 0.00378 2.13934 A6 2.05364 0.00015 -0.00318 -0.00091 -0.00408 2.04956 A7 2.10649 -0.00003 -0.00067 -0.00065 -0.00130 2.10518 A8 2.15532 -0.00081 0.00384 -0.00157 0.00225 2.15758 A9 2.02133 0.00084 -0.00317 0.00222 -0.00096 2.02037 A10 2.11474 0.00020 -0.00165 -0.00056 -0.00220 2.11254 A11 2.15305 -0.00005 0.00413 0.00277 0.00689 2.15993 A12 2.01526 -0.00015 -0.00250 -0.00217 -0.00469 2.01057 A13 2.25145 -0.00072 0.00481 0.00044 0.00503 2.25648 A14 2.01041 0.00044 -0.00265 0.00026 -0.00272 2.00768 A15 2.02114 0.00030 -0.00221 0.00023 -0.00231 2.01883 A16 1.98507 0.00012 0.00093 0.00308 0.00260 1.98767 A17 2.18831 -0.00042 0.00151 0.00051 0.00148 2.18979 A18 2.10744 0.00045 -0.00321 0.00194 -0.00181 2.10563 A19 1.89397 0.00040 -0.00316 -0.00073 -0.00388 1.89009 A20 1.92333 -0.00025 0.00352 0.00078 0.00427 1.92760 A21 1.92767 0.00002 0.00129 0.00156 0.00281 1.93048 A22 1.90200 -0.00012 -0.00183 -0.00218 -0.00399 1.89801 A23 1.90728 -0.00031 -0.00214 -0.00302 -0.00516 1.90212 A24 1.90928 0.00026 0.00225 0.00345 0.00563 1.91491 A25 1.88666 -0.00025 -0.00381 -0.00348 -0.00730 1.87936 A26 1.93309 0.00030 0.00191 0.00315 0.00504 1.93813 A27 1.88441 0.00006 0.00038 0.00099 0.00135 1.88575 A28 1.92151 -0.00015 -0.00096 -0.00254 -0.00349 1.91802 A29 1.92484 0.00002 0.00083 -0.00055 0.00027 1.92511 A30 1.91291 0.00003 0.00166 0.00244 0.00407 1.91698 A31 2.06412 -0.00049 0.00136 -0.00060 0.00076 2.06488 A32 2.02492 0.00034 -0.00379 -0.00133 -0.00513 2.01979 A33 2.19414 0.00016 0.00242 0.00192 0.00434 2.19848 A34 2.01887 0.00047 -0.00127 0.00032 -0.00097 2.01791 A35 2.31875 -0.00032 -0.00020 -0.00089 -0.00085 2.31790 A36 1.94538 -0.00014 0.00143 0.00093 0.00199 1.94737 A37 2.13364 0.00028 -0.00006 0.00068 0.00066 2.13430 A38 2.07490 -0.00022 0.00033 -0.00045 -0.00019 2.07471 A39 2.07464 -0.00007 -0.00027 -0.00023 -0.00047 2.07417 A40 2.21956 -0.00050 0.00342 0.00053 0.00399 2.22355 A41 1.82830 0.00048 -0.00136 0.00089 -0.00094 1.82735 A42 2.23501 0.00003 -0.00217 -0.00087 -0.00280 2.23220 A43 1.98905 0.00034 0.00107 0.00302 0.00608 1.99513 A44 1.90360 -0.00003 0.00010 0.00108 0.00240 1.90600 A45 1.91745 -0.00017 0.00023 0.00126 0.00081 1.91826 A46 1.83475 -0.00024 -0.00526 -0.01302 -0.02138 1.81337 A47 1.88434 -0.00001 -0.00090 0.00284 0.00179 1.88613 A48 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0.02654 0.02573 -2.37684 D153 1.75281 -0.00017 -0.00889 0.01677 0.00785 1.76066 D154 -2.96749 0.00019 0.01720 0.02353 0.04067 -2.92682 D155 1.40746 0.00009 0.01998 0.02056 0.04057 1.44804 D156 -0.79626 0.00043 0.02176 0.02723 0.04901 -0.74725 D157 -1.18348 0.00033 0.03641 0.03033 0.06766 -1.11582 D158 1.93229 0.00115 0.02274 0.06832 0.09196 2.02424 D159 0.88495 0.00028 0.04163 0.03912 0.07964 0.96458 D160 -2.28247 0.00111 0.02795 0.07711 0.10393 -2.17854 D161 2.99171 -0.00016 0.04159 0.03097 0.07278 3.06449 D162 -0.17571 0.00066 0.02792 0.06896 0.09708 -0.07863 D163 -0.67049 -0.00004 0.01216 0.03666 0.05064 -0.61985 D164 -2.84912 -0.00047 0.00902 0.02865 0.03862 -2.81050 D165 1.38293 -0.00024 0.01108 0.03469 0.04625 1.42918 D166 2.79490 -0.00068 -0.03659 -0.06952 -0.10605 2.68885 D167 -0.44153 -0.00066 -0.04576 -0.07229 -0.11794 -0.55947 D168 -1.37720 -0.00070 -0.03644 -0.06890 -0.10536 -1.48257 D169 1.66955 -0.00068 -0.04561 -0.07167 -0.11725 1.55230 D170 0.68553 -0.00041 -0.03343 -0.06411 -0.09765 0.58788 D171 -2.55090 -0.00038 -0.04260 -0.06688 -0.10954 -2.66044 D172 -0.15681 -0.00040 0.00235 -0.02107 -0.01876 -0.17556 D173 -2.37359 0.00084 0.00682 -0.01158 -0.00476 -2.37835 D174 1.93805 0.00028 0.00936 -0.01114 -0.00177 1.93628 D175 3.13858 -0.00002 -0.00009 -0.00036 -0.00044 3.13814 D176 0.02632 0.00028 0.00401 0.00905 0.01307 0.03939 D177 -0.00453 -0.00003 -0.00067 -0.00111 -0.00179 -0.00632 D178 -3.11679 0.00026 0.00343 0.00830 0.01172 -3.10507 D179 -3.09429 -0.00066 -0.00472 -0.01439 -0.01907 -3.11337 D180 0.89355 -0.00069 -0.01694 -0.02110 -0.03797 0.85559 D181 -0.90289 -0.00140 -0.00773 -0.01892 -0.02675 -0.92964 D182 0.80977 -0.00244 -0.02785 -0.04819 -0.07603 0.73373 D183 -1.44789 -0.00192 -0.02996 -0.04707 -0.07702 -1.52491 D184 3.05253 -0.00274 -0.02017 -0.04534 -0.06553 2.98699 D185 -3.00544 -0.00134 -0.01218 -0.02605 -0.03826 -3.04370 D186 1.04419 -0.00165 -0.02096 -0.03212 -0.05313 0.99106 D187 -1.15683 -0.00113 -0.02128 -0.02990 -0.05109 -1.20791 D188 1.64531 0.00184 0.03182 0.05009 0.08189 1.72719 D189 -0.63142 0.00242 0.02643 0.04984 0.07631 -0.55512 D190 -2.89521 0.00308 0.02166 0.05008 0.07173 -2.82348 D191 -1.64252 -0.00201 -0.02821 -0.04760 -0.07577 -1.71828 D192 0.54992 -0.00228 -0.02729 -0.04814 -0.07541 0.47450 D193 2.81759 -0.00259 -0.01894 -0.04522 -0.06423 2.75335 D194 2.82312 -0.00182 -0.02492 -0.04590 -0.07074 2.75238 D195 -1.27017 -0.00229 -0.01968 -0.04476 -0.06441 -1.33458 D196 0.92134 -0.00308 -0.02133 -0.04867 -0.07012 0.85122 Item Value Threshold Converged? Maximum Force 0.009178 0.002500 NO RMS Force 0.000987 0.001667 YES Maximum Displacement 1.057392 0.010000 NO RMS Displacement 0.224553 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H28N7O14P2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.224548 -2.477694 -2.676602 2 6 0 8.397116 -1.745363 -2.518228 3 6 0 6.304365 -2.504776 -1.644212 4 6 0 7.667311 -1.101104 -0.331624 5 6 0 -8.865572 -2.511852 -1.973646 6 6 0 -7.020351 -0.605014 1.475528 7 6 0 -2.775241 1.691898 0.172200 8 6 0 3.802685 1.370942 0.966604 9 6 0 8.628815 -1.041896 -1.327501 10 6 0 -8.329662 -2.020672 0.585856 11 6 0 -9.239644 -3.042475 0.237937 12 6 0 -7.775815 -1.315161 -0.484572 13 6 0 -4.124036 1.657002 -0.505946 14 6 0 4.165558 -0.044142 1.346513 15 6 0 -5.108523 2.748778 -0.022762 16 6 0 5.373649 -0.175759 2.282280 17 6 0 -6.497011 2.088223 -0.304735 18 6 0 5.809942 -1.648766 2.025407 19 6 0 -6.140980 0.600445 -0.581667 20 6 0 5.407879 -1.834690 0.529623 21 6 0 9.944123 -0.258615 -1.262957 22 7 0 -9.865623 -3.801810 1.168947 23 7 0 10.232309 0.399060 -0.107267 24 7 0 -9.494082 -3.270573 -1.063936 25 7 0 -7.999725 -1.509797 -1.787912 26 7 0 -7.850809 -1.558253 1.804664 27 7 0 -6.932145 -0.383385 0.106269 28 7 0 6.539512 -1.831831 -0.492960 29 8 0 -5.037604 3.975961 -0.726130 30 8 0 4.971694 0.137084 3.574945 31 8 0 -7.130626 2.605005 -1.439673 32 8 0 5.007755 -2.466810 2.831602 33 8 0 0.115345 -0.618439 -0.985434 34 8 0 1.891250 3.465117 -1.152160 35 8 0 10.663714 -0.259844 -2.245293 36 8 0 -0.187461 0.088379 1.497954 37 8 0 1.559717 3.329596 1.456108 38 8 0 -4.778583 0.439805 -0.181362 39 8 0 4.563753 -0.793246 0.166041 40 8 0 -1.926305 0.687017 -0.448016 41 8 0 2.603790 1.316653 0.174378 42 8 0 0.263495 1.864894 -0.392022 43 15 0 -0.437842 0.439388 0.094172 44 15 0 1.588991 2.591885 0.180423 45 1 0 7.015801 -3.027915 -3.591701 46 1 0 9.160012 -1.685087 -3.293164 47 1 0 5.360234 -3.040950 -1.693512 48 1 0 7.741578 -0.568274 0.610377 49 1 0 -9.113892 -2.736070 -3.013573 50 1 0 -6.422700 -0.023197 2.169605 51 1 0 -2.307760 2.675634 0.044688 52 1 0 -2.874168 1.465523 1.238411 53 1 0 4.609759 1.844190 0.391244 54 1 0 3.623683 1.934636 1.888801 55 1 0 -3.999358 1.767127 -1.594810 56 1 0 3.299485 -0.529047 1.808934 57 1 0 -4.992504 2.912310 1.058271 58 1 0 6.181692 0.489069 1.917867 59 1 0 -7.131487 2.165749 0.591370 60 1 0 6.881195 -1.824365 2.203915 61 1 0 -6.272992 0.414442 -1.654458 62 1 0 4.939642 -2.817083 0.400608 63 1 0 -10.495587 -4.534002 0.865659 64 1 0 -9.705392 -3.639627 2.154641 65 1 0 11.110121 0.911816 -0.078600 66 1 0 9.669789 0.394010 0.733220 67 1 0 -4.344299 4.529113 -0.337722 68 1 0 5.700316 0.025845 4.204227 69 1 0 -6.949223 3.558306 -1.473531 70 1 0 5.360478 -3.369902 2.858769 71 1 0 -0.054414 -0.325801 -1.902190 72 1 0 2.602305 4.115365 -0.993391 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1310509 0.0191444 0.0182435 724 basis functions, 1392 primitive gaussians, 724 cartesian basis functions 172 alpha electrons 172 beta electrons nuclear repulsion energy 5731.1737044569 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2936.06423109 A.U. after 13 cycles Convg = 0.7015D-08 -V/T = 2.0079 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006160078 RMS 0.001249855 Step number 7 out of a maximum of 413 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00170 0.00232 0.00232 0.00404 0.00756 Eigenvalues --- 0.00830 0.01027 0.01115 0.01283 0.01308 Eigenvalues --- 0.01338 0.01369 0.01624 0.01861 0.01864 Eigenvalues --- 0.01923 0.01948 0.01983 0.02027 0.02047 Eigenvalues --- 0.02053 0.02055 0.02100 0.02101 0.02181 Eigenvalues --- 0.02228 0.02246 0.02274 0.02284 0.02334 Eigenvalues --- 0.02363 0.02385 0.02477 0.02695 0.02890 Eigenvalues --- 0.02893 0.02949 0.03062 0.03207 0.03215 Eigenvalues --- 0.03659 0.03671 0.03867 0.04013 0.04126 Eigenvalues --- 0.04191 0.04849 0.04931 0.04936 0.05114 Eigenvalues --- 0.05207 0.05310 0.05343 0.05381 0.05398 Eigenvalues --- 0.05423 0.05466 0.05472 0.05483 0.05508 Eigenvalues --- 0.05544 0.05694 0.05755 0.05921 0.05926 Eigenvalues --- 0.06077 0.06110 0.06268 0.07044 0.07936 Eigenvalues --- 0.08055 0.08490 0.08500 0.09670 0.10035 Eigenvalues --- 0.11437 0.11623 0.12840 0.13055 0.13544 Eigenvalues --- 0.13641 0.13734 0.13807 0.14375 0.14476 Eigenvalues --- 0.15343 0.15575 0.15902 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16007 Eigenvalues --- 0.16013 0.16061 0.16115 0.16810 0.17001 Eigenvalues --- 0.17241 0.18126 0.18970 0.19275 0.19589 Eigenvalues --- 0.19819 0.20942 0.21359 0.21784 0.22015 Eigenvalues --- 0.22042 0.22072 0.22216 0.23405 0.23462 Eigenvalues --- 0.23580 0.23734 0.24251 0.24942 0.24997 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25005 Eigenvalues --- 0.25012 0.25067 0.25167 0.25191 0.25833 Eigenvalues --- 0.26454 0.27276 0.27558 0.27943 0.28047 Eigenvalues --- 0.28097 0.28327 0.33849 0.33974 0.34000 Eigenvalues --- 0.34101 0.34182 0.34217 0.34222 0.34229 Eigenvalues --- 0.34254 0.34311 0.34334 0.34926 0.37110 Eigenvalues --- 0.37550 0.38106 0.38485 0.38863 0.39766 Eigenvalues --- 0.39888 0.40391 0.41063 0.41416 0.41474 Eigenvalues --- 0.41532 0.41751 0.43256 0.43613 0.43693 Eigenvalues --- 0.43758 0.43914 0.44140 0.44533 0.44732 Eigenvalues --- 0.45228 0.46614 0.48928 0.49538 0.50055 Eigenvalues --- 0.50407 0.50986 0.51162 0.51299 0.51379 Eigenvalues --- 0.51549 0.51988 0.53090 0.53487 0.55816 Eigenvalues --- 0.56612 0.56794 0.58368 0.60949 0.61067 Eigenvalues --- 0.61285 0.63742 0.65430 0.72236 0.76923 Eigenvalues --- 0.79051 0.85795 0.93098 0.93472 0.94809 Eigenvalues --- 0.97264 0.98657 0.99267 0.99802 1.02836 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.462 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.26247506 RMS(Int)= 0.00645744 Iteration 2 RMS(Cart)= 0.03797060 RMS(Int)= 0.00009202 Iteration 3 RMS(Cart)= 0.00020413 RMS(Int)= 0.00008373 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008373 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.62958 0.00030 0.00000 -0.00042 -0.00042 2.62916 R2 2.61391 0.00117 0.00000 0.00220 0.00220 2.61611 R3 2.05601 -0.00255 0.00000 -0.00067 -0.00067 2.05534 R4 2.64992 0.00080 0.00000 0.00092 0.00092 2.65084 R5 2.05813 -0.00247 0.00000 -0.00027 -0.00027 2.05786 R6 2.55884 0.00032 0.00000 -0.00197 -0.00197 2.55687 R7 2.05389 -0.00243 0.00000 -0.00056 -0.00056 2.05333 R8 2.61832 0.00082 0.00000 -0.00030 -0.00030 2.61802 R9 2.55772 0.00099 0.00000 0.00031 0.00031 2.55803 R10 2.04997 -0.00225 0.00000 0.00090 0.00090 2.05087 R11 2.53410 0.00072 0.00000 0.00064 0.00066 2.53476 R12 2.52708 0.00093 0.00000 0.00008 0.00010 2.52718 R13 2.06438 -0.00276 0.00000 -0.00041 -0.00041 2.06397 R14 2.46872 0.00167 0.00000 0.00079 0.00078 2.46950 R15 2.62650 -0.00199 0.00000 -0.00080 -0.00079 2.62570 R16 2.05054 -0.00227 0.00000 0.00011 0.00011 2.05065 R17 2.85364 0.00023 0.00000 -0.00195 -0.00195 2.85169 R18 2.74833 -0.00161 0.00000 0.00907 0.00907 2.75740 R19 2.07228 -0.00033 0.00000 -0.00104 -0.00104 2.07123 R20 2.06823 -0.00006 0.00000 -0.00042 -0.00042 2.06780 R21 2.85247 0.00103 0.00000 0.00147 0.00147 2.85393 R22 2.71747 -0.00329 0.00000 0.00376 0.00376 2.72123 R23 2.07558 -0.00040 0.00000 -0.00117 -0.00117 2.07441 R24 2.07030 -0.00027 0.00000 -0.00097 -0.00097 2.06933 R25 2.89549 -0.00305 0.00000 0.00661 0.00661 2.90211 R26 2.66793 0.00001 0.00000 0.00026 0.00024 2.66817 R27 2.63907 -0.00010 0.00000 -0.00077 -0.00078 2.63828 R28 2.62436 -0.00195 0.00000 0.00088 0.00087 2.62523 R29 2.56002 -0.00261 0.00000 -0.00111 -0.00111 2.55891 R30 2.54352 0.00060 0.00000 0.00015 0.00015 2.54366 R31 2.52596 0.00072 0.00000 -0.00012 -0.00013 2.52583 R32 2.62466 -0.00195 0.00000 -0.00080 -0.00079 2.62388 R33 2.92429 -0.00083 0.00000 -0.00666 -0.00661 2.91769 R34 2.68271 0.00013 0.00000 -0.00111 -0.00100 2.68171 R35 2.08153 -0.00011 0.00000 0.00008 0.00008 2.08161 R36 2.89842 0.00035 0.00000 0.00046 0.00048 2.89890 R37 2.74709 -0.00055 0.00000 0.00077 0.00077 2.74786 R38 2.06927 0.00025 0.00000 0.00067 0.00067 2.06994 R39 2.95411 -0.00196 0.00000 -0.00930 -0.00940 2.94470 R40 2.67631 0.00077 0.00000 0.00218 0.00218 2.67849 R41 2.07770 -0.00052 0.00000 -0.00168 -0.00168 2.07602 R42 2.94342 -0.00048 0.00000 0.00035 0.00035 2.94377 R43 2.62558 0.00158 0.00000 0.00188 0.00188 2.62746 R44 2.09387 -0.00030 0.00000 0.00037 0.00037 2.09424 R45 2.93786 0.00066 0.00000 0.00649 0.00639 2.94425 R46 2.64333 0.00277 0.00000 0.00701 0.00701 2.65034 R47 2.08005 -0.00050 0.00000 -0.00148 -0.00148 2.07857 R48 2.94797 0.00019 0.00000 0.00089 0.00087 2.94884 R49 2.64740 0.00153 0.00000 0.00255 0.00255 2.64995 R50 2.07894 -0.00037 0.00000 0.00009 0.00009 2.07904 R51 2.71695 -0.00068 0.00000 -0.00271 -0.00271 2.71424 R52 2.70051 0.00132 0.00000 0.00674 0.00680 2.70731 R53 2.07259 -0.00036 0.00000 -0.00175 -0.00175 2.07085 R54 2.88224 -0.00089 0.00000 0.00479 0.00479 2.88703 R55 2.62485 0.00025 0.00000 -0.00524 -0.00526 2.61959 R56 2.07094 -0.00001 0.00000 0.00002 0.00002 2.07096 R57 2.57115 -0.00458 0.00000 -0.00127 -0.00127 2.56988 R58 2.30112 0.00024 0.00000 -0.00009 -0.00009 2.30103 R59 1.91315 -0.00367 0.00000 -0.00031 -0.00031 1.91284 R60 1.91187 -0.00364 0.00000 -0.00037 -0.00037 1.91149 R61 1.92186 -0.00388 0.00000 -0.00022 -0.00022 1.92164 R62 1.91121 -0.00374 0.00000 -0.00022 -0.00022 1.91099 R63 1.82973 -0.00002 0.00000 -0.00130 -0.00130 1.82843 R64 1.83144 0.00050 0.00000 0.00042 0.00042 1.83186 R65 1.83492 0.00189 0.00000 0.00438 0.00438 1.83930 R66 1.83287 0.00033 0.00000 -0.00005 -0.00005 1.83281 R67 3.04156 -0.00521 0.00000 0.00934 0.00934 3.05090 R68 1.84662 -0.00419 0.00000 0.00267 0.00267 1.84928 R69 3.06443 -0.00571 0.00000 0.01004 0.01004 3.07447 R70 1.84539 -0.00436 0.00000 0.00195 0.00195 1.84735 R71 2.77507 -0.00031 0.00000 0.00190 0.00190 2.77697 R72 2.78531 -0.00078 0.00000 0.00189 0.00189 2.78720 R73 3.02994 -0.00616 0.00000 0.00521 0.00521 3.03515 R74 3.07977 -0.00447 0.00000 0.01122 0.01122 3.09099 R75 3.13964 -0.00088 0.00000 0.02002 0.02002 3.15965 R76 3.05479 -0.00479 0.00000 0.00951 0.00951 3.06430 A1 2.07823 -0.00015 0.00000 -0.00022 -0.00022 2.07800 A2 2.12182 -0.00006 0.00000 0.00023 0.00023 2.12205 A3 2.08314 0.00021 0.00000 -0.00001 -0.00001 2.08313 A4 2.09427 0.00039 0.00000 0.00069 0.00069 2.09496 A5 2.13934 -0.00099 0.00000 -0.00218 -0.00218 2.13716 A6 2.04956 0.00060 0.00000 0.00149 0.00149 2.05105 A7 2.10518 0.00025 0.00000 -0.00060 -0.00060 2.10458 A8 2.15758 -0.00144 0.00000 -0.00468 -0.00468 2.15289 A9 2.02037 0.00119 0.00000 0.00530 0.00530 2.02567 A10 2.11254 0.00060 0.00000 0.00072 0.00072 2.11326 A11 2.15993 -0.00087 0.00000 0.00101 0.00101 2.16094 A12 2.01057 0.00027 0.00000 -0.00175 -0.00175 2.00882 A13 2.25648 -0.00212 0.00000 -0.00083 -0.00101 2.25548 A14 2.00768 0.00111 0.00000 0.00080 0.00057 2.00826 A15 2.01883 0.00103 0.00000 0.00072 0.00050 2.01933 A16 1.98767 -0.00006 0.00000 0.00168 0.00163 1.98930 A17 2.18979 -0.00060 0.00000 -0.00343 -0.00342 2.18637 A18 2.10563 0.00064 0.00000 0.00162 0.00163 2.10726 A19 1.89009 0.00042 0.00000 -0.00094 -0.00095 1.88914 A20 1.92760 -0.00043 0.00000 -0.00200 -0.00200 1.92560 A21 1.93048 -0.00008 0.00000 0.00224 0.00224 1.93272 A22 1.89801 -0.00009 0.00000 -0.00192 -0.00192 1.89608 A23 1.90212 -0.00011 0.00000 -0.00260 -0.00260 1.89953 A24 1.91491 0.00030 0.00000 0.00503 0.00503 1.91994 A25 1.87936 -0.00036 0.00000 -0.00547 -0.00547 1.87389 A26 1.93813 0.00057 0.00000 0.00670 0.00669 1.94482 A27 1.88575 0.00005 0.00000 0.00033 0.00031 1.88607 A28 1.91802 -0.00020 0.00000 -0.00292 -0.00290 1.91512 A29 1.92511 0.00003 0.00000 -0.00128 -0.00129 1.92382 A30 1.91698 -0.00009 0.00000 0.00255 0.00253 1.91952 A31 2.06488 -0.00059 0.00000 -0.00122 -0.00122 2.06366 A32 2.01979 0.00134 0.00000 0.00172 0.00172 2.02151 A33 2.19848 -0.00075 0.00000 -0.00053 -0.00053 2.19795 A34 2.01791 0.00091 0.00000 0.00158 0.00156 2.01946 A35 2.31790 -0.00003 0.00000 -0.00106 -0.00104 2.31686 A36 1.94737 -0.00088 0.00000 -0.00054 -0.00057 1.94679 A37 2.13430 0.00020 0.00000 0.00113 0.00114 2.13543 A38 2.07471 -0.00011 0.00000 -0.00073 -0.00075 2.07396 A39 2.07417 -0.00008 0.00000 -0.00040 -0.00039 2.07379 A40 2.22355 -0.00160 0.00000 -0.00159 -0.00161 2.22194 A41 1.82735 0.00123 0.00000 0.00169 0.00165 1.82901 A42 2.23220 0.00038 0.00000 0.00004 0.00003 2.23223 A43 1.99513 0.00047 0.00000 0.00525 0.00549 2.00062 A44 1.90600 0.00036 0.00000 0.00120 0.00128 1.90728 A45 1.91826 -0.00028 0.00000 0.00005 -0.00000 1.91826 A46 1.81337 -0.00072 0.00000 -0.00941 -0.00964 1.80372 A47 1.88613 0.00015 0.00000 0.00046 0.00036 1.88649 A48 1.94328 0.00001 0.00000 0.00214 0.00219 1.94546 A49 2.00794 -0.00002 0.00000 0.00318 0.00320 2.01114 A50 1.92257 -0.00004 0.00000 -0.00211 -0.00210 1.92047 A51 1.90847 -0.00020 0.00000 -0.00279 -0.00281 1.90566 A52 1.80849 0.00002 0.00000 -0.00106 -0.00107 1.80742 A53 1.90428 0.00025 0.00000 0.00328 0.00327 1.90755 A54 1.90856 0.00001 0.00000 -0.00047 -0.00047 1.90809 A55 1.78301 0.00148 0.00000 0.00123 0.00062 1.78363 A56 2.00911 -0.00062 0.00000 0.00035 0.00049 2.00960 A57 1.92283 -0.00063 0.00000 -0.00560 -0.00543 1.91741 A58 1.89762 -0.00048 0.00000 -0.00597 -0.00575 1.89187 A59 1.91126 -0.00045 0.00000 -0.00227 -0.00211 1.90915 A60 1.93280 0.00072 0.00000 0.01106 0.01093 1.94374 A61 1.77334 -0.00007 0.00000 0.00166 0.00162 1.77496 A62 1.89699 0.00047 0.00000 0.00214 0.00215 1.89914 A63 1.89892 0.00002 0.00000 -0.00056 -0.00055 1.89837 A64 2.03466 -0.00038 0.00000 -0.00076 -0.00075 2.03391 A65 1.88485 0.00040 0.00000 0.00180 0.00180 1.88665 A66 1.96261 -0.00039 0.00000 -0.00373 -0.00374 1.95887 A67 1.80606 -0.00026 0.00000 -0.00290 -0.00361 1.80245 A68 1.97423 -0.00173 0.00000 -0.02608 -0.02594 1.94829 A69 1.91280 0.00102 0.00000 0.01584 0.01603 1.92882 A70 1.88890 0.00130 0.00000 0.00901 0.00915 1.89805 A71 1.92243 0.00011 0.00000 0.01057 0.01064 1.93307 A72 1.95349 -0.00038 0.00000 -0.00545 -0.00559 1.94790 A73 1.77077 -0.00002 0.00000 0.00028 0.00019 1.77096 A74 1.87226 0.00009 0.00000 0.00209 0.00210 1.87436 A75 1.97898 -0.00003 0.00000 -0.00101 -0.00099 1.97799 A76 1.91198 0.00052 0.00000 0.00359 0.00361 1.91560 A77 1.96874 -0.00014 0.00000 -0.00712 -0.00711 1.96163 A78 1.95088 -0.00035 0.00000 0.00246 0.00245 1.95333 A79 2.03041 -0.00068 0.00000 0.00055 0.00077 2.03117 A80 1.85043 -0.00054 0.00000 0.00063 0.00016 1.85060 A81 1.88491 0.00049 0.00000 0.00198 0.00203 1.88693 A82 1.88984 0.00105 0.00000 -0.00219 -0.00206 1.88778 A83 1.86057 0.00035 0.00000 0.00405 0.00395 1.86452 A84 1.94946 -0.00072 0.00000 -0.00554 -0.00536 1.94411 A85 2.03914 -0.00069 0.00000 -0.01512 -0.01510 2.02404 A86 1.89468 -0.00008 0.00000 0.00320 0.00313 1.89781 A87 1.90693 -0.00004 0.00000 0.00246 0.00243 1.90936 A88 1.84834 0.00058 0.00000 0.00564 0.00567 1.85401 A89 1.81291 0.00030 0.00000 -0.00067 -0.00072 1.81220 A90 1.96238 -0.00005 0.00000 0.00465 0.00466 1.96704 A91 2.05410 0.00113 0.00000 -0.00240 -0.00240 2.05170 A92 2.06324 0.00127 0.00000 -0.00066 -0.00066 2.06258 A93 2.16584 -0.00240 0.00000 0.00306 0.00306 2.16890 A94 2.07948 0.00006 0.00000 -0.00009 -0.00010 2.07938 A95 2.10195 0.00012 0.00000 0.00086 0.00085 2.10280 A96 2.10175 -0.00017 0.00000 -0.00076 -0.00077 2.10098 A97 2.03809 0.00085 0.00000 0.00325 0.00321 2.04130 A98 2.19650 -0.00119 0.00000 -0.00391 -0.00394 2.19255 A99 2.04785 0.00033 0.00000 0.00008 0.00004 2.04789 A100 2.06199 0.00080 0.00000 0.00032 0.00035 2.06234 A101 1.93157 0.00214 0.00000 0.00155 0.00158 1.93315 A102 1.81424 0.00005 0.00000 -0.00112 -0.00119 1.81305 A103 1.84789 -0.00032 0.00000 -0.00139 -0.00141 1.84648 A104 2.23372 0.00046 0.00000 0.00235 0.00236 2.23608 A105 2.20158 -0.00014 0.00000 -0.00096 -0.00095 2.20063 A106 2.11106 -0.00050 0.00000 0.00061 0.00061 2.11166 A107 2.02667 0.00304 0.00000 0.01647 0.01647 2.04314 A108 2.14044 -0.00253 0.00000 -0.01717 -0.01717 2.12327 A109 1.90886 0.00068 0.00000 0.01062 0.01062 1.91948 A110 1.93988 -0.00106 0.00000 -0.00306 -0.00306 1.93682 A111 1.88219 -0.00199 0.00000 -0.01611 -0.01611 1.86607 A112 1.93005 -0.00098 0.00000 -0.00239 -0.00239 1.92767 A113 1.95277 0.00051 0.00000 -0.00081 -0.00081 1.95196 A114 1.93979 0.00015 0.00000 -0.00491 -0.00491 1.93489 A115 1.85369 0.00021 0.00000 0.00491 0.00461 1.85830 A116 1.91800 -0.00009 0.00000 -0.00269 -0.00281 1.91520 A117 2.09947 -0.00049 0.00000 -0.00847 -0.00847 2.09100 A118 2.08007 0.00241 0.00000 0.00510 0.00510 2.08517 A119 2.25025 -0.00553 0.00000 -0.02921 -0.02921 2.22104 A120 2.01032 -0.00067 0.00000 0.00223 0.00223 2.01254 A121 1.76578 0.00149 0.00000 0.00255 0.00255 1.76833 A122 1.79521 0.00110 0.00000 -0.00077 -0.00077 1.79444 A123 2.11583 -0.00202 0.00000 -0.00041 -0.00041 2.11542 A124 1.99638 -0.00045 0.00000 -0.00420 -0.00420 1.99218 A125 1.73190 0.00130 0.00000 0.00082 0.00082 1.73272 A126 2.03243 -0.00155 0.00000 -0.00146 -0.00145 2.03098 A127 1.87784 0.00069 0.00000 0.00570 0.00570 1.88355 A128 1.67499 0.00253 0.00000 0.00542 0.00542 1.68041 A129 1.99020 0.00014 0.00000 -0.00121 -0.00122 1.98898 A130 2.11215 -0.00230 0.00000 -0.00447 -0.00448 2.10768 A131 1.72881 0.00122 0.00000 -0.00258 -0.00260 1.72622 D1 -0.00653 0.00004 0.00000 0.00175 0.00175 -0.00478 D2 3.14114 0.00006 0.00000 0.00272 0.00272 -3.13933 D3 3.13502 -0.00003 0.00000 -0.00046 -0.00046 3.13456 D4 -0.00050 -0.00000 0.00000 0.00051 0.00051 0.00001 D5 -0.00272 -0.00004 0.00000 -0.00009 -0.00009 -0.00281 D6 3.12694 -0.00001 0.00000 0.00142 0.00141 3.12835 D7 3.13891 0.00002 0.00000 0.00207 0.00208 3.14099 D8 -0.01461 0.00006 0.00000 0.00358 0.00358 -0.01104 D9 0.00081 -0.00004 0.00000 -0.00355 -0.00355 -0.00275 D10 -3.13209 -0.00002 0.00000 -0.00068 -0.00068 -3.13277 D11 3.13663 -0.00007 0.00000 -0.00449 -0.00449 3.13214 D12 0.00374 -0.00004 0.00000 -0.00162 -0.00162 0.00212 D13 0.01814 0.00003 0.00000 0.00031 0.00031 0.01845 D14 3.05493 -0.00005 0.00000 -0.00168 -0.00168 3.05325 D15 -3.11242 0.00002 0.00000 -0.00102 -0.00102 -3.11345 D16 -0.07562 -0.00006 0.00000 -0.00301 -0.00302 -0.07864 D17 0.01446 0.00005 0.00000 0.00381 0.00381 0.01827 D18 -3.13681 0.00003 0.00000 0.00063 0.00063 -3.13618 D19 -3.10822 0.00003 0.00000 0.00502 0.00502 -3.10320 D20 0.02369 0.00001 0.00000 0.00184 0.00184 0.02553 D21 -0.02420 -0.00004 0.00000 -0.00225 -0.00225 -0.02645 D22 -3.05403 -0.00030 0.00000 -0.00227 -0.00228 -3.05631 D23 3.10002 -0.00004 0.00000 -0.00334 -0.00333 3.09668 D24 0.07019 -0.00030 0.00000 -0.00335 -0.00336 0.06683 D25 -0.01589 0.00061 0.00000 0.02019 0.02018 0.00429 D26 -3.13539 -0.00067 0.00000 -0.01998 -0.01998 3.12781 D27 0.01398 -0.00061 0.00000 -0.01913 -0.01913 -0.00515 D28 3.13336 0.00068 0.00000 0.02125 0.02124 -3.12858 D29 0.01974 -0.00102 0.00000 -0.01857 -0.01858 0.00116 D30 -3.10660 -0.00029 0.00000 -0.00931 -0.00932 -3.11592 D31 -0.02341 0.00094 0.00000 0.01215 0.01216 -0.01125 D32 3.11690 0.00082 0.00000 0.01429 0.01430 3.13120 D33 3.10374 0.00023 0.00000 0.00333 0.00332 3.10706 D34 -0.03913 0.00012 0.00000 0.00546 0.00546 -0.03368 D35 -3.06566 -0.00013 0.00000 0.00727 0.00723 -3.05843 D36 1.19504 0.00024 0.00000 0.01509 0.01514 1.21018 D37 -0.94148 0.00018 0.00000 0.01161 0.01159 -0.92989 D38 -0.98907 -0.00024 0.00000 0.00319 0.00315 -0.98592 D39 -3.01156 0.00014 0.00000 0.01101 0.01107 -3.00049 D40 1.13511 0.00007 0.00000 0.00753 0.00751 1.14262 D41 1.13423 -0.00021 0.00000 0.00970 0.00966 1.14389 D42 -0.88826 0.00017 0.00000 0.01751 0.01758 -0.87068 D43 -3.02478 0.00011 0.00000 0.01404 0.01402 -3.01076 D44 -3.10052 -0.00003 0.00000 -0.00037 -0.00037 -3.10089 D45 1.08747 0.00030 0.00000 0.00370 0.00370 1.09116 D46 -0.99946 0.00005 0.00000 0.00027 0.00027 -0.99919 D47 -3.07033 -0.00002 0.00000 -0.00050 -0.00050 -3.07083 D48 1.17712 -0.00000 0.00000 0.00029 0.00029 1.17741 D49 -0.92074 0.00014 0.00000 0.00394 0.00393 -0.91682 D50 1.11228 0.00011 0.00000 0.00255 0.00256 1.11484 D51 -0.92345 0.00013 0.00000 0.00334 0.00336 -0.92010 D52 -3.02132 0.00027 0.00000 0.00699 0.00699 -3.01433 D53 -0.99108 -0.00016 0.00000 -0.00485 -0.00485 -0.99593 D54 -3.02682 -0.00014 0.00000 -0.00406 -0.00405 -3.03087 D55 1.15851 -0.00000 0.00000 -0.00041 -0.00042 1.15809 D56 2.65227 -0.00181 0.00000 -0.09836 -0.09836 2.55391 D57 -1.51771 -0.00145 0.00000 -0.09530 -0.09529 -1.61300 D58 0.59832 -0.00167 0.00000 -0.09485 -0.09485 0.50347 D59 -3.10080 0.00020 0.00000 0.01228 0.01228 -3.08852 D60 0.04348 0.00020 0.00000 0.01285 0.01285 0.05633 D61 0.05025 0.00022 0.00000 0.01541 0.01541 0.06566 D62 -3.08865 0.00022 0.00000 0.01598 0.01598 -3.07267 D63 -3.13020 -0.00024 0.00000 -0.00732 -0.00732 -3.13753 D64 0.01166 -0.00018 0.00000 -0.00542 -0.00542 0.00624 D65 0.01638 0.00005 0.00000 0.00133 0.00132 0.01770 D66 -3.12495 0.00012 0.00000 0.00323 0.00323 -3.12172 D67 -0.01398 0.00016 0.00000 0.00579 0.00579 -0.00819 D68 3.14065 0.00001 0.00000 -0.00464 -0.00464 3.13602 D69 3.12368 -0.00007 0.00000 -0.00104 -0.00104 3.12264 D70 -0.00488 -0.00021 0.00000 -0.01146 -0.01147 -0.01634 D71 3.12802 0.00048 0.00000 0.01003 0.01002 3.13803 D72 -0.00874 0.00076 0.00000 0.01841 0.01839 0.00965 D73 -3.12086 -0.00033 0.00000 -0.00072 -0.00072 -3.12158 D74 0.02027 -0.00019 0.00000 0.00563 0.00563 0.02590 D75 0.02046 -0.00040 0.00000 -0.00262 -0.00262 0.01784 D76 -3.12159 -0.00025 0.00000 0.00373 0.00373 -3.11786 D77 0.00113 -0.00012 0.00000 -0.00567 -0.00568 -0.00456 D78 -3.14021 -0.00006 0.00000 -0.00384 -0.00385 3.13913 D79 0.00201 0.00018 0.00000 0.00519 0.00520 0.00721 D80 3.12763 0.00036 0.00000 0.01797 0.01798 -3.13758 D81 0.01577 -0.00038 0.00000 0.00013 0.00013 0.01590 D82 -3.12457 -0.00026 0.00000 -0.00196 -0.00195 -3.12653 D83 -3.11270 -0.00050 0.00000 -0.01035 -0.01036 -3.12306 D84 0.03014 -0.00039 0.00000 -0.01244 -0.01244 0.01770 D85 -2.67939 -0.00020 0.00000 -0.04113 -0.04114 -2.72053 D86 1.55085 -0.00027 0.00000 -0.03487 -0.03484 1.51601 D87 -0.64959 -0.00022 0.00000 -0.04546 -0.04551 -0.69510 D88 -0.60377 0.00002 0.00000 -0.04302 -0.04298 -0.64675 D89 -2.65671 -0.00005 0.00000 -0.03676 -0.03668 -2.69339 D90 1.42603 -0.00000 0.00000 -0.04735 -0.04735 1.37868 D91 1.46207 -0.00027 0.00000 -0.04509 -0.04515 1.41692 D92 -0.59088 -0.00033 0.00000 -0.03884 -0.03885 -0.62973 D93 -2.79132 -0.00029 0.00000 -0.04943 -0.04952 -2.84084 D94 2.91150 -0.00012 0.00000 0.00624 0.00607 2.91757 D95 0.77581 -0.00045 0.00000 0.00481 0.00445 0.78025 D96 -1.25024 -0.00023 0.00000 0.00850 0.00836 -1.24188 D97 -2.77112 -0.00031 0.00000 0.00220 0.00221 -2.76891 D98 1.35694 -0.00005 0.00000 0.00117 0.00118 1.35812 D99 -0.78547 0.00012 0.00000 0.00477 0.00477 -0.78071 D100 -0.67147 -0.00036 0.00000 0.00063 0.00065 -0.67082 D101 -2.82659 -0.00011 0.00000 -0.00039 -0.00038 -2.82697 D102 1.31417 0.00007 0.00000 0.00320 0.00321 1.31738 D103 1.36025 -0.00022 0.00000 0.00101 0.00101 1.36126 D104 -0.79487 0.00003 0.00000 -0.00001 -0.00002 -0.79489 D105 -2.93729 0.00020 0.00000 0.00358 0.00357 -2.93372 D106 2.69884 0.00022 0.00000 0.01642 0.01641 2.71525 D107 0.54216 0.00026 0.00000 0.01439 0.01436 0.55651 D108 -1.48654 -0.00005 0.00000 0.01137 0.01136 -1.47518 D109 0.23006 0.00006 0.00000 0.06066 0.06074 0.29081 D110 -1.80975 -0.00049 0.00000 0.06433 0.06433 -1.74543 D111 2.28031 0.00051 0.00000 0.07855 0.07857 2.35888 D112 2.36118 -0.00008 0.00000 0.05894 0.05897 2.42015 D113 0.32136 -0.00063 0.00000 0.06260 0.06255 0.38391 D114 -1.87176 0.00037 0.00000 0.07683 0.07680 -1.79496 D115 -1.80809 0.00022 0.00000 0.06738 0.06750 -1.74060 D116 2.43528 -0.00033 0.00000 0.07105 0.07108 2.50636 D117 0.24215 0.00067 0.00000 0.08527 0.08533 0.32748 D118 -1.49113 -0.00009 0.00000 -0.07969 -0.07996 -1.57108 D119 2.80482 -0.00125 0.00000 -0.07747 -0.07722 2.72761 D120 0.70418 -0.00083 0.00000 -0.07765 -0.07764 0.62655 D121 0.55144 0.00014 0.00000 -0.01385 -0.01384 0.53760 D122 -1.45342 -0.00045 0.00000 -0.01872 -0.01871 -1.47213 D123 2.66728 -0.00006 0.00000 -0.02271 -0.02271 2.64456 D124 2.60984 0.00048 0.00000 -0.01049 -0.01049 2.59935 D125 0.60499 -0.00011 0.00000 -0.01536 -0.01536 0.58963 D126 -1.55750 0.00028 0.00000 -0.01936 -0.01936 -1.57687 D127 -1.44468 0.00000 0.00000 -0.01464 -0.01463 -1.45931 D128 2.83365 -0.00060 0.00000 -0.01951 -0.01950 2.81415 D129 0.67116 -0.00020 0.00000 -0.02350 -0.02350 0.64766 D130 3.09618 -0.00033 0.00000 -0.02631 -0.02633 3.06985 D131 1.10656 -0.00035 0.00000 -0.02945 -0.02943 1.07713 D132 -1.08350 -0.00023 0.00000 -0.02794 -0.02794 -1.11144 D133 2.31163 0.00043 0.00000 -0.06202 -0.06195 2.24968 D134 0.20999 -0.00009 0.00000 -0.06003 -0.05991 0.15007 D135 -1.88175 0.00079 0.00000 -0.05491 -0.05477 -1.93652 D136 -1.87260 -0.00110 0.00000 -0.08937 -0.08945 -1.96205 D137 2.30895 -0.00161 0.00000 -0.08738 -0.08742 2.22153 D138 0.21721 -0.00073 0.00000 -0.08226 -0.08228 0.13493 D139 0.26813 -0.00066 0.00000 -0.08365 -0.08357 0.18456 D140 -1.83351 -0.00118 0.00000 -0.08167 -0.08154 -1.91505 D141 2.35793 -0.00030 0.00000 -0.07655 -0.07640 2.28154 D142 -0.65411 0.00006 0.00000 0.04401 0.04360 -0.61052 D143 -2.64450 0.00053 0.00000 0.05639 0.05666 -2.58783 D144 1.51700 -0.00024 0.00000 0.04055 0.04069 1.55768 D145 1.83331 0.00017 0.00000 0.02267 0.02268 1.85599 D146 -0.25386 -0.00006 0.00000 0.02301 0.02303 -0.23083 D147 -2.39954 0.00007 0.00000 0.01372 0.01373 -2.38580 D148 -2.47469 0.00045 0.00000 0.02649 0.02649 -2.44820 D149 1.72133 0.00022 0.00000 0.02683 0.02683 1.74816 D150 -0.42435 0.00036 0.00000 0.01754 0.01754 -0.40681 D151 -0.28967 0.00028 0.00000 0.02724 0.02724 -0.26243 D152 -2.37684 0.00005 0.00000 0.02758 0.02759 -2.34925 D153 1.76066 0.00019 0.00000 0.01829 0.01830 1.77896 D154 -2.92682 0.00024 0.00000 0.02242 0.02238 -2.90444 D155 1.44804 -0.00002 0.00000 0.01945 0.01949 1.46753 D156 -0.74725 0.00004 0.00000 0.02423 0.02424 -0.72302 D157 -1.11582 0.00066 0.00000 0.05239 0.05256 -1.06326 D158 2.02424 0.00052 0.00000 0.05494 0.05511 2.07935 D159 0.96458 0.00030 0.00000 0.05192 0.05173 1.01631 D160 -2.17854 0.00016 0.00000 0.05447 0.05427 -2.12426 D161 3.06449 0.00021 0.00000 0.04645 0.04647 3.11096 D162 -0.07863 0.00007 0.00000 0.04900 0.04902 -0.02961 D163 -0.61985 0.00013 0.00000 0.03451 0.03465 -0.58520 D164 -2.81050 0.00067 0.00000 0.03475 0.03484 -2.77566 D165 1.42918 0.00002 0.00000 0.03433 0.03435 1.46354 D166 2.68885 -0.00066 0.00000 -0.08211 -0.08206 2.60679 D167 -0.55947 -0.00060 0.00000 -0.08292 -0.08288 -0.64235 D168 -1.48257 -0.00076 0.00000 -0.08332 -0.08335 -1.56592 D169 1.55230 -0.00070 0.00000 -0.08413 -0.08417 1.46813 D170 0.58788 -0.00043 0.00000 -0.07592 -0.07592 0.51196 D171 -2.66044 -0.00037 0.00000 -0.07673 -0.07674 -2.73718 D172 -0.17556 -0.00019 0.00000 -0.02384 -0.02384 -0.19940 D173 -2.37835 0.00033 0.00000 -0.01094 -0.01093 -2.38928 D174 1.93628 -0.00033 0.00000 -0.01559 -0.01560 1.92068 D175 3.13814 -0.00005 0.00000 -0.00145 -0.00144 3.13669 D176 0.03939 0.00031 0.00000 0.01503 0.01503 0.05442 D177 -0.00632 -0.00004 0.00000 -0.00206 -0.00206 -0.00838 D178 -3.10507 0.00032 0.00000 0.01441 0.01441 -3.09066 D179 -3.11337 -0.00136 0.00000 -0.02441 -0.02440 -3.13777 D180 0.85559 0.00053 0.00000 -0.02753 -0.02753 0.82805 D181 -0.92964 -0.00153 0.00000 -0.02891 -0.02891 -0.95855 D182 0.73373 -0.00162 0.00000 -0.06932 -0.06932 0.66441 D183 -1.52491 -0.00118 0.00000 -0.07161 -0.07160 -1.59652 D184 2.98699 -0.00347 0.00000 -0.07171 -0.07172 2.91527 D185 -3.04370 -0.00179 0.00000 -0.03558 -0.03558 -3.07928 D186 0.99106 -0.00075 0.00000 -0.04077 -0.04077 0.95029 D187 -1.20791 0.00002 0.00000 -0.03561 -0.03561 -1.24353 D188 1.72719 0.00101 0.00000 0.08197 0.08197 1.80916 D189 -0.55512 0.00239 0.00000 0.08000 0.08001 -0.47511 D190 -2.82348 0.00429 0.00000 0.08809 0.08809 -2.73540 D191 -1.71828 -0.00144 0.00000 -0.07457 -0.07458 -1.79286 D192 0.47450 -0.00176 0.00000 -0.07487 -0.07487 0.39963 D193 2.75335 -0.00361 0.00000 -0.07731 -0.07731 2.67605 D194 2.75238 -0.00141 0.00000 -0.07329 -0.07329 2.67910 D195 -1.33458 -0.00264 0.00000 -0.07326 -0.07328 -1.40785 D196 0.85122 -0.00284 0.00000 -0.07982 -0.07981 0.77141 Item Value Threshold Converged? Maximum Force 0.006160 0.002500 NO RMS Force 0.001250 0.001667 YES Maximum Displacement 1.205881 0.010000 NO RMS Displacement 0.283235 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H28N7O14P2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.268382 -2.660047 -2.496003 2 6 0 8.436290 -1.949870 -2.236528 3 6 0 6.237986 -2.620394 -1.572298 4 6 0 7.487105 -1.194472 -0.173878 5 6 0 -8.740611 -2.514082 -1.959217 6 6 0 -6.797705 -0.793315 1.533391 7 6 0 -2.694568 1.714623 0.155915 8 6 0 3.736835 1.489618 0.836250 9 6 0 8.555827 -1.202598 -1.055407 10 6 0 -8.075645 -2.208164 0.598663 11 6 0 -8.952500 -3.246735 0.216496 12 6 0 -7.615372 -1.392486 -0.436696 13 6 0 -4.096509 1.724789 -0.402382 14 6 0 3.964439 0.045307 1.214372 15 6 0 -5.066803 2.689738 0.312639 16 6 0 5.064541 -0.192160 2.256788 17 6 0 -6.454319 2.053643 -0.001036 18 6 0 5.422868 -1.686760 2.002941 19 6 0 -6.090210 0.610874 -0.462883 20 6 0 5.136382 -1.819277 0.474740 21 6 0 9.880398 -0.447177 -0.872890 22 7 0 -9.482687 -4.113559 1.111566 23 7 0 10.059349 0.237314 0.288502 24 7 0 -9.270933 -3.381606 -1.084372 25 7 0 -7.905501 -1.493353 -1.737537 26 7 0 -7.547457 -1.823285 1.824548 27 7 0 -6.792114 -0.462426 0.183915 28 7 0 6.363703 -1.904547 -0.431039 29 8 0 -5.063407 4.019750 -0.177323 30 8 0 4.564594 0.121563 3.515682 31 8 0 -7.099734 2.715272 -1.055880 32 8 0 4.508100 -2.465767 2.725972 33 8 0 0.152079 -0.312336 -1.550390 34 8 0 1.942097 3.745671 -1.323869 35 8 0 10.698611 -0.495387 -1.773379 36 8 0 0.050256 0.097917 1.021738 37 8 0 1.529217 3.485971 1.267617 38 8 0 -4.690993 0.452331 -0.199200 39 8 0 4.423377 -0.706211 0.057213 40 8 0 -1.873996 0.850247 -0.685897 41 8 0 2.616951 1.525757 -0.068293 42 8 0 0.288665 2.100862 -0.680155 43 15 0 -0.334316 0.594868 -0.306646 44 15 0 1.600461 2.806921 -0.039749 45 1 0 7.146122 -3.242320 -3.406478 46 1 0 9.279793 -1.940720 -2.925204 47 1 0 5.292556 -3.138092 -1.709401 48 1 0 7.468557 -0.621274 0.747491 49 1 0 -9.021851 -2.678093 -3.001770 50 1 0 -6.199163 -0.233037 2.244307 51 1 0 -2.270542 2.725183 0.138747 52 1 0 -2.687239 1.322907 1.177605 53 1 0 4.620916 1.920707 0.348830 54 1 0 3.503957 2.047068 1.749558 55 1 0 -4.072933 1.992790 -1.470566 56 1 0 3.024148 -0.384570 1.576147 57 1 0 -4.889564 2.661987 1.396472 58 1 0 5.946833 0.423374 1.990621 59 1 0 -7.079590 2.027250 0.903504 60 1 0 6.464229 -1.934404 2.257172 61 1 0 -6.306536 0.531311 -1.534213 62 1 0 4.604419 -2.758277 0.284222 63 1 0 -10.092452 -4.851139 0.781762 64 1 0 -9.276717 -4.022801 2.097724 65 1 0 10.941352 0.730589 0.401675 66 1 0 9.412880 0.257588 1.065868 67 1 0 -4.409272 4.547112 0.302439 68 1 0 5.214311 -0.078449 4.206738 69 1 0 -6.869321 3.658041 -0.982120 70 1 0 4.811435 -3.385647 2.775785 71 1 0 -0.127674 0.066119 -2.408392 72 1 0 2.601253 4.428727 -1.090205 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1261761 0.0200107 0.0187505 724 basis functions, 1392 primitive gaussians, 724 cartesian basis functions 172 alpha electrons 172 beta electrons nuclear repulsion energy 5759.2909006326 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2936.06801867 A.U. after 13 cycles Convg = 0.8472D-08 -V/T = 2.0079 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010293206 RMS 0.001468779 Step number 8 out of a maximum of 413 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.28D+00 RLast= 5.72D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00159 0.00232 0.00234 0.00382 0.00523 Eigenvalues --- 0.00837 0.01003 0.01110 0.01273 0.01300 Eigenvalues --- 0.01339 0.01384 0.01625 0.01711 0.01863 Eigenvalues --- 0.01868 0.01925 0.01950 0.01983 0.02027 Eigenvalues --- 0.02047 0.02053 0.02056 0.02101 0.02122 Eigenvalues --- 0.02181 0.02228 0.02267 0.02308 0.02357 Eigenvalues --- 0.02383 0.02474 0.02475 0.02697 0.02880 Eigenvalues --- 0.02892 0.02962 0.03079 0.03175 0.03216 Eigenvalues --- 0.03357 0.03688 0.03798 0.04106 0.04147 Eigenvalues --- 0.04245 0.04876 0.04950 0.04990 0.05102 Eigenvalues --- 0.05229 0.05325 0.05348 0.05388 0.05413 Eigenvalues --- 0.05441 0.05478 0.05493 0.05499 0.05508 Eigenvalues --- 0.05533 0.05683 0.05847 0.05906 0.05911 Eigenvalues --- 0.06068 0.06149 0.06498 0.06986 0.08004 Eigenvalues --- 0.08060 0.08426 0.08540 0.09697 0.10027 Eigenvalues --- 0.11435 0.11619 0.12860 0.13444 0.13546 Eigenvalues --- 0.13680 0.13739 0.13839 0.14453 0.14525 Eigenvalues --- 0.15317 0.15599 0.15734 0.15986 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16004 Eigenvalues --- 0.16008 0.16084 0.16217 0.16781 0.17084 Eigenvalues --- 0.17496 0.17658 0.18938 0.19197 0.19789 Eigenvalues --- 0.19886 0.21056 0.21326 0.21787 0.22014 Eigenvalues --- 0.22035 0.22093 0.22163 0.23406 0.23468 Eigenvalues --- 0.23555 0.23670 0.24269 0.24692 0.24987 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25012 0.25057 0.25108 0.25327 0.26044 Eigenvalues --- 0.26268 0.27556 0.27620 0.27934 0.28027 Eigenvalues --- 0.28302 0.28377 0.33849 0.33973 0.34000 Eigenvalues --- 0.34101 0.34182 0.34219 0.34221 0.34230 Eigenvalues --- 0.34248 0.34325 0.34334 0.34924 0.37121 Eigenvalues --- 0.37557 0.38107 0.38520 0.38802 0.39769 Eigenvalues --- 0.39889 0.40400 0.40987 0.41332 0.41418 Eigenvalues --- 0.41517 0.41595 0.43251 0.43614 0.43695 Eigenvalues --- 0.43760 0.43913 0.44146 0.44494 0.44753 Eigenvalues --- 0.45334 0.46089 0.48895 0.49493 0.50052 Eigenvalues --- 0.50385 0.50980 0.51172 0.51362 0.51372 Eigenvalues --- 0.51542 0.51922 0.53096 0.53520 0.55740 Eigenvalues --- 0.56476 0.56888 0.58240 0.60950 0.61065 Eigenvalues --- 0.61269 0.63258 0.64928 0.72387 0.76880 Eigenvalues --- 0.79463 0.84254 0.92503 0.93364 0.94928 Eigenvalues --- 0.96355 0.98700 0.99312 0.99796 1.01162 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.842 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 3.06564 -2.06564 Cosine: 0.842 > 0.500 Length: 1.188 GDIIS step was calculated using 2 of the last 8 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.368 Iteration 1 RMS(Cart)= 0.44762591 RMS(Int)= 0.01539304 Iteration 2 RMS(Cart)= 0.11755877 RMS(Int)= 0.00050304 Iteration 3 RMS(Cart)= 0.00166283 RMS(Int)= 0.00033599 Iteration 4 RMS(Cart)= 0.00000104 RMS(Int)= 0.00033599 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033599 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.62916 0.00024 -0.00032 -0.00020 -0.00052 2.62864 R2 2.61611 0.00069 0.00167 0.00124 0.00291 2.61902 R3 2.05534 -0.00235 -0.00051 -0.00153 -0.00203 2.05330 R4 2.65084 0.00038 0.00070 0.00028 0.00098 2.65182 R5 2.05786 -0.00234 -0.00021 -0.00128 -0.00149 2.05637 R6 2.55687 0.00003 -0.00149 -0.00205 -0.00354 2.55333 R7 2.05333 -0.00214 -0.00043 -0.00109 -0.00152 2.05181 R8 2.61802 0.00050 -0.00023 -0.00049 -0.00072 2.61730 R9 2.55803 0.00120 0.00024 0.00142 0.00166 2.55969 R10 2.05087 -0.00258 0.00068 -0.00123 -0.00055 2.05033 R11 2.53476 0.00045 0.00050 0.00037 0.00089 2.53566 R12 2.52718 0.00077 0.00007 -0.00002 0.00008 2.52726 R13 2.06397 -0.00267 -0.00031 -0.00187 -0.00218 2.06179 R14 2.46950 0.00114 0.00059 0.00088 0.00146 2.47096 R15 2.62570 -0.00174 -0.00060 -0.00140 -0.00200 2.62370 R16 2.05065 -0.00221 0.00008 -0.00101 -0.00093 2.04972 R17 2.85169 0.00036 -0.00148 -0.00079 -0.00227 2.84942 R18 2.75740 -0.00328 0.00689 0.00253 0.00942 2.76682 R19 2.07123 -0.00018 -0.00079 -0.00047 -0.00127 2.06997 R20 2.06780 -0.00010 -0.00032 -0.00040 -0.00072 2.06708 R21 2.85393 0.00072 0.00111 0.00115 0.00226 2.85620 R22 2.72123 -0.00440 0.00286 -0.00146 0.00140 2.72263 R23 2.07441 -0.00036 -0.00089 -0.00103 -0.00191 2.07250 R24 2.06933 -0.00010 -0.00074 -0.00041 -0.00114 2.06818 R25 2.90211 -0.00472 0.00502 -0.00145 0.00357 2.90568 R26 2.66817 -0.00011 0.00018 0.00020 0.00037 2.66853 R27 2.63828 -0.00004 -0.00060 -0.00011 -0.00073 2.63756 R28 2.62523 -0.00193 0.00066 -0.00061 0.00004 2.62527 R29 2.55891 -0.00214 -0.00084 -0.00143 -0.00227 2.55664 R30 2.54366 0.00054 0.00011 -0.00006 0.00005 2.54372 R31 2.52583 0.00061 -0.00010 -0.00054 -0.00063 2.52520 R32 2.62388 -0.00149 -0.00060 -0.00122 -0.00181 2.62207 R33 2.91769 0.00002 -0.00502 -0.00402 -0.00871 2.90898 R34 2.68171 0.00020 -0.00076 0.00076 0.00049 2.68220 R35 2.08161 -0.00018 0.00006 -0.00025 -0.00019 2.08143 R36 2.89890 0.00012 0.00037 -0.00009 0.00042 2.89932 R37 2.74786 -0.00042 0.00059 -0.00009 0.00057 2.74843 R38 2.06994 0.00015 0.00051 0.00058 0.00108 2.07102 R39 2.94470 0.00071 -0.00714 -0.00160 -0.00920 2.93550 R40 2.67849 0.00003 0.00166 0.00077 0.00243 2.68091 R41 2.07602 -0.00002 -0.00128 -0.00018 -0.00146 2.07456 R42 2.94377 -0.00031 0.00027 0.00014 0.00040 2.94416 R43 2.62746 0.00103 0.00143 0.00185 0.00328 2.63073 R44 2.09424 -0.00027 0.00028 0.00002 0.00030 2.09455 R45 2.94425 -0.00054 0.00485 0.00072 0.00507 2.94932 R46 2.65034 0.00201 0.00532 0.00663 0.01195 2.66230 R47 2.07857 -0.00037 -0.00112 -0.00133 -0.00245 2.07612 R48 2.94884 0.00074 0.00066 0.00319 0.00370 2.95254 R49 2.64995 0.00056 0.00193 0.00119 0.00312 2.65307 R50 2.07904 -0.00039 0.00007 -0.00023 -0.00016 2.07888 R51 2.71424 -0.00011 -0.00206 -0.00121 -0.00327 2.71097 R52 2.70731 0.00056 0.00516 0.00535 0.01072 2.71803 R53 2.07085 -0.00015 -0.00133 -0.00113 -0.00246 2.06839 R54 2.88703 -0.00177 0.00364 -0.00070 0.00294 2.88997 R55 2.61959 0.00062 -0.00400 -0.00249 -0.00657 2.61302 R56 2.07096 0.00008 0.00001 0.00037 0.00038 2.07134 R57 2.56988 -0.00413 -0.00096 -0.00197 -0.00293 2.56694 R58 2.30103 -0.00003 -0.00007 0.00060 0.00053 2.30156 R59 1.91284 -0.00349 -0.00024 -0.00144 -0.00168 1.91116 R60 1.91149 -0.00347 -0.00028 -0.00150 -0.00178 1.90971 R61 1.92164 -0.00382 -0.00017 -0.00185 -0.00202 1.91962 R62 1.91099 -0.00360 -0.00017 -0.00142 -0.00159 1.90940 R63 1.82843 0.00037 -0.00099 -0.00033 -0.00132 1.82710 R64 1.83186 0.00031 0.00032 0.00026 0.00058 1.83244 R65 1.83930 0.00041 0.00333 0.00164 0.00497 1.84427 R66 1.83281 0.00028 -0.00004 0.00004 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0.01108 -2.75783 D98 1.35812 -0.00004 0.00089 0.00792 0.00883 1.36695 D99 -0.78071 0.00010 0.00362 0.01175 0.01536 -0.76535 D100 -0.67082 -0.00024 0.00049 0.00626 0.00686 -0.66396 D101 -2.82697 -0.00007 -0.00029 0.00483 0.00461 -2.82237 D102 1.31738 0.00007 0.00244 0.00866 0.01114 1.32852 D103 1.36126 -0.00012 0.00076 0.00810 0.00887 1.37013 D104 -0.79489 0.00004 -0.00002 0.00667 0.00662 -0.78827 D105 -2.93372 0.00018 0.00271 0.01051 0.01315 -2.92057 D106 2.71525 0.00014 0.01246 0.01966 0.03206 2.74731 D107 0.55651 0.00011 0.01090 0.01907 0.02981 0.58633 D108 -1.47518 -0.00025 0.00863 0.01238 0.02096 -1.45423 D109 0.29081 0.00029 0.04613 0.06225 0.10853 0.39934 D110 -1.74543 0.00069 0.04885 0.06641 0.11534 -1.63009 D111 2.35888 0.00051 0.05967 0.06538 0.12494 2.48382 D112 2.42015 -0.00039 0.04478 0.05899 0.10379 2.52393 D113 0.38391 0.00001 0.04750 0.06314 0.11059 0.49451 D114 -1.79496 -0.00016 0.05832 0.06211 0.12020 -1.67476 D115 -1.74060 -0.00003 0.05126 0.06589 0.11752 -1.62308 D116 2.50636 0.00036 0.05398 0.07004 0.12433 2.63068 D117 0.32748 0.00019 0.06480 0.06901 0.13393 0.46141 D118 -1.57108 -0.00037 -0.06072 -0.07178 -0.13351 -1.70459 D119 2.72761 -0.00050 -0.05864 -0.06938 -0.12700 2.60061 D120 0.62655 -0.00108 -0.05896 -0.07965 -0.13863 0.48792 D121 0.53760 0.00010 -0.01051 -0.02601 -0.03649 0.50111 D122 -1.47213 -0.00051 -0.01421 -0.03245 -0.04663 -1.51876 D123 2.64456 0.00013 -0.01725 -0.02831 -0.04560 2.59896 D124 2.59935 0.00035 -0.00796 -0.02203 -0.02999 2.56936 D125 0.58963 -0.00026 -0.01166 -0.02848 -0.04013 0.54950 D126 -1.57687 0.00038 -0.01471 -0.02433 -0.03910 -1.61597 D127 -1.45931 -0.00009 -0.01111 -0.02812 -0.03918 -1.49848 D128 2.81415 -0.00070 -0.01481 -0.03456 -0.04931 2.76484 D129 0.64766 -0.00006 -0.01785 -0.03042 -0.04828 0.59937 D130 3.06985 -0.00032 -0.01999 -0.03118 -0.05129 3.01856 D131 1.07713 -0.00047 -0.02235 -0.03676 -0.05899 1.01815 D132 -1.11144 -0.00025 -0.02122 -0.03261 -0.05384 -1.16528 D133 2.24968 -0.00023 -0.04704 -0.06914 -0.11599 2.13369 D134 0.15007 -0.00056 -0.04550 -0.06917 -0.11431 0.03577 D135 -1.93652 -0.00023 -0.04160 -0.06887 -0.10999 -2.04651 D136 -1.96205 0.00041 -0.06793 -0.06921 -0.13738 -2.09943 D137 2.22153 0.00008 -0.06639 -0.06925 -0.13570 2.08584 D138 0.13493 0.00041 -0.06248 -0.06895 -0.13138 0.00355 D139 0.18456 -0.00051 -0.06347 -0.07932 -0.14252 0.04204 D140 -1.91505 -0.00084 -0.06192 -0.07935 -0.14084 -2.05589 D141 2.28154 -0.00051 -0.05802 -0.07905 -0.13652 2.14502 D142 -0.61052 -0.00027 0.03311 -0.00079 0.03087 -0.57964 D143 -2.58783 -0.00066 0.04303 0.00083 0.04508 -2.54275 D144 1.55768 0.00011 0.03090 0.00840 0.03952 1.59721 D145 1.85599 -0.00006 0.01722 0.03852 0.05575 1.91174 D146 -0.23083 -0.00005 0.01749 0.03900 0.05652 -0.17431 D147 -2.38580 0.00021 0.01043 0.03646 0.04697 -2.33883 D148 -2.44820 0.00024 0.02011 0.04262 0.06270 -2.38551 D149 1.74816 0.00024 0.02038 0.04310 0.06347 1.81163 D150 -0.40681 0.00051 0.01332 0.04056 0.05392 -0.35289 D151 -0.26243 0.00001 0.02069 0.04008 0.06079 -0.20163 D152 -2.34925 0.00001 0.02096 0.04056 0.06156 -2.28768 D153 1.77896 0.00028 0.01390 0.03802 0.05202 1.83098 D154 -2.90444 0.00020 0.01700 0.01382 0.03059 -2.87385 D155 1.46753 -0.00005 0.01480 0.00811 0.02314 1.49066 D156 -0.72302 -0.00016 0.01841 0.01051 0.02892 -0.69409 D157 -1.06326 0.00030 0.03992 0.03350 0.07415 -0.98912 D158 2.07935 0.00039 0.04185 0.04396 0.08655 2.16590 D159 1.01631 0.00007 0.03928 0.03519 0.07363 1.08994 D160 -2.12426 0.00016 0.04122 0.04566 0.08603 -2.03823 D161 3.11096 0.00018 0.03529 0.03243 0.06783 -3.10439 D162 -0.02961 0.00028 0.03723 0.04289 0.08023 0.05062 D163 -0.58520 0.00054 0.02632 0.04908 0.07594 -0.50925 D164 -2.77566 0.00099 0.02646 0.05004 0.07682 -2.69884 D165 1.46354 0.00058 0.02609 0.05142 0.07753 1.54106 D166 2.60679 -0.00071 -0.06232 -0.10164 -0.16373 2.44306 D167 -0.64235 -0.00071 -0.06294 -0.10341 -0.16614 -0.80849 D168 -1.56592 -0.00079 -0.06330 -0.10188 -0.16538 -1.73130 D169 1.46813 -0.00079 -0.06392 -0.10365 -0.16779 1.30033 D170 0.51196 -0.00071 -0.05766 -0.09897 -0.15662 0.35534 D171 -2.73718 -0.00071 -0.05828 -0.10075 -0.15903 -2.89622 D172 -0.19940 -0.00005 -0.01811 -0.03706 -0.05511 -0.25451 D173 -2.38928 -0.00072 -0.00830 -0.03380 -0.04205 -2.43132 D174 1.92068 -0.00067 -0.01185 -0.03614 -0.04803 1.87265 D175 3.13669 -0.00006 -0.00110 -0.00185 -0.00294 3.13375 D176 0.05442 0.00035 0.01141 0.01716 0.02857 0.08299 D177 -0.00838 -0.00006 -0.00157 -0.00274 -0.00430 -0.01268 D178 -3.09066 0.00035 0.01095 0.01627 0.02721 -3.06344 D179 -3.13777 -0.00162 -0.01853 -0.02553 -0.04405 3.10137 D180 0.82805 0.00084 -0.02091 -0.02046 -0.04137 0.78668 D181 -0.95855 -0.00113 -0.02195 -0.02458 -0.04653 -1.00508 D182 0.66441 -0.00117 -0.05264 -0.06091 -0.11356 0.55085 D183 -1.59652 -0.00109 -0.05438 -0.06574 -0.12009 -1.71661 D184 2.91527 -0.00315 -0.05447 -0.06689 -0.12138 2.79390 D185 -3.07928 -0.00167 -0.02702 -0.02991 -0.05695 -3.13623 D186 0.95029 -0.00001 -0.03096 -0.02787 -0.05882 0.89147 D187 -1.24353 0.00011 -0.02705 -0.02706 -0.05410 -1.29763 D188 1.80916 0.00130 0.06225 0.08581 0.14807 1.95723 D189 -0.47511 0.00262 0.06076 0.08437 0.14512 -0.32999 D190 -2.73540 0.00419 0.06690 0.09259 0.15949 -2.57590 D191 -1.79286 -0.00096 -0.05664 -0.06191 -0.11855 -1.91141 D192 0.39963 -0.00113 -0.05686 -0.06137 -0.11823 0.28141 D193 2.67605 -0.00286 -0.05871 -0.06592 -0.12463 2.55141 D194 2.67910 -0.00130 -0.05566 -0.06429 -0.11993 2.55916 D195 -1.40785 -0.00236 -0.05565 -0.06532 -0.12101 -1.52886 D196 0.77141 -0.00146 -0.06061 -0.06522 -0.12580 0.64561 Item Value Threshold Converged? Maximum Force 0.010293 0.002500 NO RMS Force 0.001469 0.001667 YES Maximum Displacement 1.893749 0.010000 NO RMS Displacement 0.533854 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H28N7O14P2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.792235 -3.138605 -2.174985 2 6 0 7.994985 -2.516884 -1.855957 3 6 0 5.678016 -2.893255 -1.388153 4 6 0 6.918100 -1.440694 -0.010969 5 6 0 -8.274412 -2.640915 -1.944310 6 6 0 -6.251645 -1.057965 1.567292 7 6 0 -2.439977 1.807139 0.112194 8 6 0 3.628071 1.755112 0.764649 9 6 0 8.068485 -1.653180 -0.752409 10 6 0 -7.442080 -2.512244 0.579171 11 6 0 -8.237276 -3.598802 0.153547 12 6 0 -7.152012 -1.553588 -0.392898 13 6 0 -3.898781 1.822222 -0.268961 14 6 0 3.566201 0.284508 1.108056 15 6 0 -4.824377 2.535867 0.732851 16 6 0 4.462831 -0.160634 2.270742 17 6 0 -6.209637 1.934692 0.368568 18 6 0 4.618451 -1.685920 1.993969 19 6 0 -5.834712 0.586857 -0.323244 20 6 0 4.472760 -1.739695 0.439287 21 6 0 9.438529 -1.004420 -0.494796 22 7 0 -8.603471 -4.599940 0.986616 23 7 0 9.567458 -0.234630 0.616944 24 7 0 -8.644206 -3.640304 -1.128876 25 7 0 -7.536959 -1.558861 -1.672520 26 7 0 -6.863304 -2.189933 1.800279 27 7 0 -6.381743 -0.603249 0.261931 28 7 0 5.758070 -2.067055 -0.322025 29 8 0 -4.886455 3.945985 0.590168 30 8 0 3.855078 0.192218 3.472466 31 8 0 -6.878124 2.755819 -0.560768 32 8 0 3.536236 -2.339460 2.604511 33 8 0 0.276469 0.343343 -2.271965 34 8 0 2.114354 4.281357 -1.471304 35 8 0 10.331020 -1.208584 -1.298000 36 8 0 0.467323 0.332465 0.333496 37 8 0 1.515854 3.870800 1.066316 38 8 0 -4.400573 0.494531 -0.264275 39 8 0 4.050741 -0.503493 -0.014253 40 8 0 -1.688295 1.209483 -0.993011 41 8 0 2.687403 1.973530 -0.304563 42 8 0 0.401637 2.603725 -1.028501 43 15 0 -0.100973 1.006130 -0.844791 44 15 0 1.679475 3.266851 -0.270829 45 1 0 6.704985 -3.805295 -3.028522 46 1 0 8.899429 -2.666945 -2.442135 47 1 0 4.705613 -3.334233 -1.585303 48 1 0 6.858940 -0.757196 0.829582 49 1 0 -8.635310 -2.722867 -2.970680 50 1 0 -5.664806 -0.506970 2.294289 51 1 0 -2.078418 2.829600 0.266161 52 1 0 -2.277880 1.206035 1.011586 53 1 0 4.629215 2.058665 0.435473 54 1 0 3.334574 2.323156 1.652891 55 1 0 -4.022530 2.300336 -1.253476 56 1 0 2.525094 0.013717 1.317448 57 1 0 -4.554370 2.242193 1.755609 58 1 0 5.457300 0.315207 2.156179 59 1 0 -6.827830 1.764772 1.260738 60 1 0 5.584206 -2.091209 2.330524 61 1 0 -6.184469 0.623428 -1.359757 62 1 0 3.791027 -2.552790 0.164403 63 1 0 -9.167916 -5.358097 0.626883 64 1 0 -8.332179 -4.583460 1.959956 65 1 0 10.476160 0.186342 0.787028 66 1 0 8.857170 -0.108006 1.324328 67 1 0 -4.293089 4.378495 1.219194 68 1 0 4.345427 -0.174274 4.224487 69 1 0 -6.613573 3.671420 -0.350639 70 1 0 3.712694 -3.291034 2.668094 71 1 0 -0.155403 0.807280 -3.018450 72 1 0 2.673643 5.003457 -1.122443 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1101502 0.0228137 0.0206204 724 basis functions, 1392 primitive gaussians, 724 cartesian basis functions 172 alpha electrons 172 beta electrons nuclear repulsion energy 5844.0532817992 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2936.07218557 A.U. after 16 cycles Convg = 0.1293D-08 -V/T = 2.0079 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.016843061 RMS 0.002110816 Step number 9 out of a maximum of 413 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.85D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00204 0.00232 0.00246 0.00370 0.00561 Eigenvalues --- 0.00856 0.00986 0.01159 0.01273 0.01299 Eigenvalues --- 0.01339 0.01385 0.01625 0.01814 0.01864 Eigenvalues --- 0.01896 0.01926 0.01954 0.01984 0.02028 Eigenvalues --- 0.02047 0.02053 0.02058 0.02102 0.02134 Eigenvalues --- 0.02182 0.02228 0.02272 0.02314 0.02357 Eigenvalues --- 0.02384 0.02475 0.02518 0.02698 0.02878 Eigenvalues --- 0.02893 0.02968 0.03075 0.03196 0.03225 Eigenvalues --- 0.03587 0.03704 0.03791 0.04091 0.04114 Eigenvalues --- 0.04254 0.04901 0.04951 0.05031 0.05048 Eigenvalues --- 0.05260 0.05329 0.05346 0.05424 0.05442 Eigenvalues --- 0.05468 0.05505 0.05508 0.05520 0.05543 Eigenvalues --- 0.05672 0.05801 0.05861 0.05903 0.05992 Eigenvalues --- 0.06080 0.06159 0.06621 0.06883 0.08059 Eigenvalues --- 0.08082 0.08370 0.08550 0.09763 0.09899 Eigenvalues --- 0.11423 0.11611 0.12930 0.13388 0.13542 Eigenvalues --- 0.13685 0.13730 0.13822 0.14517 0.15254 Eigenvalues --- 0.15278 0.15577 0.15688 0.15988 0.15996 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16005 Eigenvalues --- 0.16007 0.16085 0.16257 0.16732 0.17046 Eigenvalues --- 0.17459 0.17615 0.18946 0.19127 0.19768 Eigenvalues --- 0.19843 0.21242 0.21372 0.21814 0.22014 Eigenvalues --- 0.22082 0.22107 0.22626 0.23411 0.23465 Eigenvalues --- 0.23525 0.23649 0.24330 0.24931 0.24991 Eigenvalues --- 0.24997 0.24999 0.25000 0.25000 0.25011 Eigenvalues --- 0.25054 0.25104 0.25331 0.25986 0.26093 Eigenvalues --- 0.27564 0.27613 0.27958 0.28022 0.28240 Eigenvalues --- 0.28308 0.33499 0.33851 0.33999 0.34100 Eigenvalues --- 0.34182 0.34197 0.34220 0.34223 0.34245 Eigenvalues --- 0.34295 0.34331 0.34715 0.34929 0.37238 Eigenvalues --- 0.37557 0.38115 0.38618 0.38769 0.39768 Eigenvalues --- 0.39890 0.40448 0.40990 0.41332 0.41417 Eigenvalues --- 0.41544 0.41612 0.43250 0.43615 0.43696 Eigenvalues --- 0.43760 0.43914 0.44147 0.44486 0.44755 Eigenvalues --- 0.45414 0.45941 0.48894 0.49503 0.50057 Eigenvalues --- 0.50387 0.50980 0.51171 0.51371 0.51416 Eigenvalues --- 0.51543 0.51908 0.53096 0.53520 0.55701 Eigenvalues --- 0.56358 0.56900 0.58164 0.60950 0.61064 Eigenvalues --- 0.61266 0.63199 0.64894 0.72421 0.76850 Eigenvalues --- 0.79135 0.82792 0.92389 0.93423 0.94984 Eigenvalues --- 0.96421 0.99177 0.99333 0.99795 1.01018 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.240 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.01146 -0.03925 0.02780 Cosine: 0.999 > 0.840 Length: 1.006 GDIIS step was calculated using 3 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.26180193 RMS(Int)= 0.00644236 Iteration 2 RMS(Cart)= 0.03526252 RMS(Int)= 0.00024533 Iteration 3 RMS(Cart)= 0.00030413 RMS(Int)= 0.00023521 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00023521 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.62864 0.00023 0.00001 0.00048 0.00048 2.62912 R2 2.61902 0.00007 -0.00003 0.00274 0.00271 2.62172 R3 2.05330 -0.00164 -0.00000 -0.00536 -0.00536 2.04794 R4 2.65182 0.00012 -0.00001 0.00154 0.00153 2.65335 R5 2.05637 -0.00183 -0.00001 -0.00515 -0.00516 2.05120 R6 2.55333 0.00018 0.00001 -0.00217 -0.00215 2.55118 R7 2.05181 -0.00153 -0.00000 -0.00467 -0.00467 2.04714 R8 2.61730 0.00034 0.00000 0.00091 0.00091 2.61821 R9 2.55969 0.00054 0.00001 0.00188 0.00190 2.56159 R10 2.05033 -0.00193 -0.00003 -0.00398 -0.00401 2.04632 R11 2.53566 0.00008 -0.00001 0.00131 0.00132 2.53697 R12 2.52726 0.00060 -0.00000 0.00070 0.00072 2.52798 R13 2.06179 -0.00199 -0.00001 -0.00636 -0.00638 2.05542 R14 2.47096 0.00042 -0.00001 0.00323 0.00322 2.47419 R15 2.62370 -0.00103 -0.00000 -0.00393 -0.00392 2.61977 R16 2.04972 -0.00175 -0.00001 -0.00451 -0.00452 2.04520 R17 2.84942 0.00047 0.00003 0.00022 0.00025 2.84967 R18 2.76682 -0.00448 -0.00014 -0.00190 -0.00205 2.76477 R19 2.06997 0.00007 0.00001 -0.00056 -0.00055 2.06942 R20 2.06708 -0.00008 0.00000 -0.00042 -0.00042 2.06666 R21 2.85620 0.00108 -0.00001 0.00659 0.00657 2.86277 R22 2.72263 -0.00344 -0.00009 -0.00605 -0.00614 2.71649 R23 2.07250 -0.00015 0.00001 -0.00168 -0.00167 2.07082 R24 2.06818 0.00009 0.00001 -0.00066 -0.00064 2.06754 R25 2.90568 -0.00579 -0.00014 -0.01068 -0.01082 2.89486 R26 2.66853 -0.00018 -0.00000 0.00033 0.00030 2.66884 R27 2.63756 0.00007 0.00001 0.00025 0.00024 2.63780 R28 2.62527 -0.00163 -0.00002 -0.00364 -0.00368 2.62159 R29 2.55664 -0.00114 0.00000 -0.00412 -0.00411 2.55253 R30 2.54372 0.00044 -0.00000 0.00017 0.00016 2.54388 R31 2.52520 0.00069 -0.00000 -0.00016 -0.00016 2.52504 R32 2.62207 -0.00061 0.00000 -0.00406 -0.00404 2.61802 R33 2.90898 0.00095 0.00008 -0.00394 -0.00357 2.90541 R34 2.68220 0.00030 0.00003 0.00229 0.00253 2.68473 R35 2.08143 -0.00031 -0.00000 -0.00097 -0.00098 2.08045 R36 2.89932 -0.00026 -0.00001 -0.00097 -0.00064 2.89868 R37 2.74843 -0.00012 -0.00001 -0.00167 -0.00153 2.74690 R38 2.07102 -0.00127 -0.00001 -0.00266 -0.00267 2.06835 R39 2.93550 0.00010 0.00016 -0.01414 -0.01402 2.92149 R40 2.68091 -0.00080 -0.00003 0.00188 0.00184 2.68275 R41 2.07456 0.00044 0.00003 -0.00046 -0.00043 2.07413 R42 2.94416 -0.00014 -0.00001 -0.00105 -0.00100 2.94317 R43 2.63073 0.00054 -0.00001 0.00591 0.00589 2.63662 R44 2.09455 0.00003 -0.00001 0.00004 0.00003 2.09458 R45 2.94932 -0.00139 -0.00012 -0.00092 -0.00136 2.94797 R46 2.66230 0.00005 -0.00006 0.01176 0.01170 2.67400 R47 2.07612 -0.00003 0.00001 -0.00232 -0.00231 2.07381 R48 2.95254 0.00083 0.00002 0.00521 0.00490 2.95744 R49 2.65307 -0.00001 -0.00003 0.00481 0.00478 2.65785 R50 2.07888 -0.00028 -0.00000 -0.00066 -0.00066 2.07822 R51 2.71097 0.00103 0.00004 -0.00087 -0.00083 2.71013 R52 2.71803 -0.00035 -0.00007 0.00799 0.00780 2.72583 R53 2.06839 0.00013 0.00002 -0.00193 -0.00190 2.06648 R54 2.88997 -0.00338 -0.00010 -0.00892 -0.00902 2.88096 R55 2.61302 0.00074 0.00007 -0.00169 -0.00185 2.61117 R56 2.07134 0.00018 0.00000 0.00081 0.00082 2.07216 R57 2.56694 -0.00279 0.00000 -0.00641 -0.00641 2.56053 R58 2.30156 -0.00038 0.00001 0.00194 0.00195 2.30351 R59 1.91116 -0.00263 -0.00001 -0.00572 -0.00573 1.90542 R60 1.90971 -0.00263 -0.00001 -0.00578 -0.00579 1.90392 R61 1.91962 -0.00298 -0.00002 -0.00674 -0.00676 1.91286 R62 1.90940 -0.00280 -0.00001 -0.00572 -0.00573 1.90367 R63 1.82710 0.00052 0.00002 -0.00043 -0.00041 1.82669 R64 1.83244 0.00006 -0.00001 0.00085 0.00084 1.83329 R65 1.84427 -0.00127 -0.00006 0.00296 0.00290 1.84716 R66 1.83281 0.00014 0.00000 0.00041 0.00041 1.83323 R67 3.05796 -0.01359 -0.00018 -0.01037 -0.01054 3.04741 R68 1.85057 -0.00537 -0.00006 -0.00609 -0.00615 1.84442 R69 3.08175 -0.01456 -0.00020 -0.01158 -0.01178 3.06997 R70 1.84762 -0.00471 -0.00005 -0.00661 -0.00666 1.84096 R71 2.78063 -0.00078 -0.00001 0.00210 0.00209 2.78271 R72 2.78982 -0.00158 -0.00002 0.00092 0.00090 2.79072 R73 3.03706 -0.01045 -0.00012 -0.01192 -0.01205 3.02502 R74 3.09923 -0.01471 -0.00022 -0.01172 -0.01194 3.08729 R75 3.18388 -0.00915 -0.00028 0.00625 0.00598 3.18986 R76 3.07432 -0.00322 -0.00015 0.00155 0.00140 3.07572 A1 2.07809 -0.00008 0.00001 0.00012 0.00012 2.07821 A2 2.12214 -0.00005 -0.00001 -0.00064 -0.00065 2.12149 A3 2.08293 0.00013 -0.00000 0.00048 0.00047 2.08341 A4 2.09525 0.00004 -0.00002 0.00048 0.00046 2.09572 A5 2.13351 -0.00021 0.00002 -0.00537 -0.00536 2.12815 A6 2.05439 0.00017 -0.00000 0.00487 0.00486 2.05925 A7 2.10433 0.00027 0.00001 -0.00005 -0.00003 2.10430 A8 2.14722 -0.00016 0.00007 -0.00676 -0.00670 2.14052 A9 2.03161 -0.00011 -0.00008 0.00682 0.00674 2.03835 A10 2.11466 -0.00001 -0.00000 0.00156 0.00157 2.11623 A11 2.16116 -0.00026 -0.00003 -0.00139 -0.00143 2.15972 A12 2.00701 0.00027 0.00003 -0.00035 -0.00034 2.00668 A13 2.25374 -0.00144 0.00001 -0.00557 -0.00579 2.24796 A14 2.00929 0.00072 -0.00000 0.00328 0.00298 2.01227 A15 2.02011 0.00073 -0.00000 0.00265 0.00235 2.02246 A16 1.99020 -0.00038 -0.00003 -0.00032 -0.00034 1.98986 A17 2.18147 0.00006 0.00004 -0.00560 -0.00559 2.17589 A18 2.11121 0.00033 -0.00000 0.00611 0.00609 2.11730 A19 1.88596 -0.00014 -0.00001 -0.00046 -0.00048 1.88548 A20 1.92360 0.00022 0.00003 -0.00346 -0.00343 1.92018 A21 1.93554 -0.00015 -0.00003 0.00072 0.00069 1.93623 A22 1.89406 -0.00001 0.00003 0.00044 0.00047 1.89453 A23 1.89680 0.00018 0.00004 -0.00124 -0.00120 1.89560 A24 1.92673 -0.00011 -0.00006 0.00393 0.00387 1.93059 A25 1.86439 0.00414 0.00004 0.01525 0.01525 1.87964 A26 1.95505 -0.00108 -0.00007 -0.00146 -0.00147 1.95358 A27 1.88560 -0.00030 -0.00001 0.00353 0.00342 1.88902 A28 1.90847 -0.00211 0.00000 -0.01951 -0.01948 1.88899 A29 1.92680 -0.00074 0.00007 0.00541 0.00536 1.93216 A30 1.92276 0.00020 -0.00003 -0.00230 -0.00233 1.92043 A31 2.06225 0.00002 0.00002 -0.00178 -0.00177 2.06048 A32 2.02429 0.00033 -0.00002 0.00517 0.00514 2.02944 A33 2.19648 -0.00035 -0.00000 -0.00354 -0.00355 2.19293 A34 2.02151 0.00008 -0.00002 0.00229 0.00224 2.02374 A35 2.31590 0.00049 0.00002 -0.00008 -0.00005 2.31586 A36 1.94576 -0.00057 0.00000 -0.00220 -0.00218 1.94358 A37 2.13673 -0.00014 -0.00002 0.00119 0.00118 2.13791 A38 2.07272 0.00011 0.00001 -0.00117 -0.00118 2.07154 A39 2.07373 0.00003 0.00001 -0.00002 0.00000 2.07373 A40 2.21974 -0.00060 0.00002 -0.00423 -0.00424 2.21551 A41 1.83083 0.00040 -0.00003 0.00254 0.00252 1.83335 A42 2.23261 0.00020 0.00000 0.00169 0.00166 2.23427 A43 2.00629 -0.00091 -0.00009 -0.00024 -0.00000 2.00629 A44 1.90905 0.00030 -0.00002 0.00141 0.00156 1.91061 A45 1.91663 0.00013 -0.00002 -0.00257 -0.00262 1.91401 A46 1.79152 0.00049 0.00013 0.00210 0.00194 1.79346 A47 1.88906 0.00037 0.00002 0.00248 0.00234 1.89140 A48 1.94903 -0.00039 -0.00002 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D153 1.83098 0.00039 0.00009 0.09553 0.09586 1.92684 D154 -2.87385 0.00007 -0.00027 0.01677 0.01601 -2.85784 D155 1.49066 -0.00011 -0.00028 0.00360 0.00381 1.49447 D156 -0.69409 -0.00027 -0.00034 0.00901 0.00867 -0.68542 D157 -0.98912 -0.00011 -0.00061 0.04320 0.04302 -0.94610 D158 2.16590 0.00011 -0.00054 0.06606 0.06594 2.23184 D159 1.08994 -0.00020 -0.00059 0.04080 0.03974 1.12968 D160 -2.03823 0.00003 -0.00052 0.06365 0.06266 -1.97556 D161 -3.10439 -0.00005 -0.00051 0.03506 0.03459 -3.06981 D162 0.05062 0.00018 -0.00044 0.05792 0.05751 0.10813 D163 -0.50925 0.00056 -0.00009 0.08551 0.08548 -0.42378 D164 -2.69884 0.00108 -0.00009 0.09160 0.09152 -2.60732 D165 1.54106 0.00085 -0.00007 0.09193 0.09169 1.63275 D166 2.44306 -0.00089 0.00040 -0.19670 -0.19588 2.24718 D167 -0.80849 -0.00068 0.00040 -0.18077 -0.17996 -0.98845 D168 -1.73130 -0.00108 0.00042 -0.20350 -0.20356 -1.93485 D169 1.30033 -0.00087 0.00042 -0.18757 -0.18763 1.11270 D170 0.35534 -0.00090 0.00032 -0.19377 -0.19338 0.16195 D171 -2.89622 -0.00068 0.00031 -0.17784 -0.17746 -3.07368 D172 -0.25451 -0.00027 0.00003 -0.09565 -0.09532 -0.34983 D173 -2.43132 -0.00086 -0.00018 -0.08141 -0.08144 -2.51277 D174 1.87265 -0.00093 -0.00012 -0.09395 -0.09413 1.77852 D175 3.13375 -0.00005 0.00001 -0.00325 -0.00324 3.13051 D176 0.08299 0.00043 -0.00009 0.03397 0.03387 0.11685 D177 -0.01268 -0.00010 0.00001 -0.00620 -0.00618 -0.01886 D178 -3.06344 0.00038 -0.00009 0.03102 0.03092 -3.03252 D179 3.10137 -0.00404 0.00017 -0.06317 -0.06300 3.03837 D180 0.78668 0.00150 0.00029 -0.02530 -0.02498 0.76170 D181 -1.00508 0.00147 0.00027 -0.03044 -0.03020 -1.03528 D182 0.55085 -0.00031 0.00063 -0.10337 -0.10259 0.44826 D183 -1.71661 0.00284 0.00061 -0.08893 -0.08855 -1.80516 D184 2.79390 -0.00631 0.00060 -0.14127 -0.14058 2.65331 D185 -3.13623 -0.00138 0.00034 -0.05227 -0.05186 3.09509 D186 0.89147 0.00178 0.00046 -0.03327 -0.03286 0.85861 D187 -1.29763 -0.00035 0.00037 -0.04100 -0.04064 -1.33826 D188 1.95723 -0.00028 -0.00058 0.12195 0.12158 2.07881 D189 -0.32999 0.00385 -0.00056 0.15011 0.15007 -0.17992 D190 -2.57590 0.00077 -0.00062 0.13759 0.13623 -2.43968 D191 -1.91141 0.00161 0.00071 -0.06070 -0.06010 -1.97151 D192 0.28141 0.00384 0.00073 -0.04347 -0.04258 0.23882 D193 2.55141 -0.00002 0.00072 -0.07221 -0.07154 2.47988 D194 2.55916 0.00246 0.00066 -0.03680 -0.03618 2.52299 D195 -1.52886 -0.00089 0.00065 -0.06596 -0.06493 -1.59380 D196 0.64561 0.00749 0.00078 -0.02011 -0.01967 0.62594 Item Value Threshold Converged? Maximum Force 0.016843 0.002500 NO RMS Force 0.002111 0.001667 NO Maximum Displacement 1.292172 0.010000 NO RMS Displacement 0.280153 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H28N7O14P2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.301775 -3.566326 -1.870369 2 6 0 7.537603 -2.950108 -1.701160 3 6 0 5.225899 -3.140962 -1.104657 4 6 0 6.569682 -1.527965 -0.039321 5 6 0 -8.061945 -2.713851 -1.918811 6 6 0 -5.988302 -1.084433 1.543171 7 6 0 -2.294747 1.810965 0.055225 8 6 0 3.633885 1.925128 0.873210 9 6 0 7.684984 -1.914066 -0.765015 10 6 0 -7.135476 -2.585932 0.574420 11 6 0 -7.890796 -3.704938 0.159842 12 6 0 -6.922935 -1.600672 -0.391251 13 6 0 -3.765034 1.852361 -0.277267 14 6 0 3.450180 0.459741 1.210632 15 6 0 -4.660421 2.458141 0.815963 16 6 0 4.279250 -0.056262 2.393542 17 6 0 -6.049469 1.911412 0.413841 18 6 0 4.340651 -1.587187 2.113956 19 6 0 -5.702460 0.592266 -0.343145 20 6 0 4.159093 -1.635071 0.560251 21 6 0 9.077232 -1.282836 -0.665560 22 7 0 -8.175730 -4.734610 0.986331 23 7 0 9.283188 -0.365312 0.309988 24 7 0 -8.342535 -3.746095 -1.107595 25 7 0 -7.356701 -1.608121 -1.655057 26 7 0 -6.535626 -2.250131 1.779404 27 7 0 -6.183670 -0.620916 0.251319 28 7 0 5.375752 -2.149107 -0.201144 29 8 0 -4.698472 3.877284 0.817047 30 8 0 3.666845 0.328792 3.586601 31 8 0 -6.673145 2.806817 -0.487021 32 8 0 3.248999 -2.190594 2.763851 33 8 0 0.349087 0.577110 -2.526821 34 8 0 2.217963 4.452369 -1.477000 35 8 0 9.926388 -1.628219 -1.469000 36 8 0 0.568292 0.355931 0.061588 37 8 0 1.476237 4.037632 1.005668 38 8 0 -4.262315 0.526409 -0.391029 39 8 0 3.915308 -0.355081 0.100376 40 8 0 -1.574459 1.353161 -1.133106 41 8 0 2.839730 2.208299 -0.291073 42 8 0 0.512651 2.748530 -1.124664 43 15 0 0.009891 1.138705 -1.053693 44 15 0 1.748906 3.424358 -0.309793 45 1 0 6.158472 -4.360736 -2.593442 46 1 0 8.406806 -3.236805 -2.284678 47 1 0 4.236081 -3.571244 -1.197673 48 1 0 6.564786 -0.703794 0.663040 49 1 0 -8.435181 -2.807476 -2.936148 50 1 0 -5.414363 -0.516414 2.263769 51 1 0 -1.940164 2.814639 0.312378 52 1 0 -2.098552 1.111976 0.873117 53 1 0 4.678114 2.164198 0.642380 54 1 0 3.293550 2.518332 1.727214 55 1 0 -3.918777 2.421977 -1.206752 56 1 0 2.384986 0.266116 1.371426 57 1 0 -4.370508 2.052459 1.793744 58 1 0 5.307708 0.350093 2.318004 59 1 0 -6.698465 1.719783 1.277785 60 1 0 5.294220 -2.039448 2.423155 61 1 0 -6.121841 0.645115 -1.351683 62 1 0 3.362856 -2.345558 0.308040 63 1 0 -8.732024 -5.501431 0.641073 64 1 0 -7.868042 -4.723059 1.945641 65 1 0 10.207398 0.041897 0.378191 66 1 0 8.620323 -0.137281 1.033468 67 1 0 -4.177759 4.233215 1.549557 68 1 0 4.079518 -0.127496 4.336707 69 1 0 -6.410877 3.701999 -0.194912 70 1 0 3.393950 -3.147639 2.828292 71 1 0 -0.112616 1.067140 -3.233450 72 1 0 2.638947 5.239598 -1.087000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1020818 0.0245561 0.0218036 724 basis functions, 1392 primitive gaussians, 724 cartesian basis functions 172 alpha electrons 172 beta electrons nuclear repulsion energy 5883.7539715848 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2936.07734982 A.U. after 13 cycles Convg = 0.8723D-08 -V/T = 2.0079 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.014702836 RMS 0.001672423 Step number 10 out of a maximum of 413 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.47D+00 RLast= 9.58D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00172 0.00232 0.00240 0.00341 0.00479 Eigenvalues --- 0.00882 0.00947 0.01164 0.01256 0.01296 Eigenvalues --- 0.01337 0.01348 0.01614 0.01836 0.01864 Eigenvalues --- 0.01914 0.01928 0.01960 0.01984 0.02028 Eigenvalues --- 0.02047 0.02053 0.02060 0.02103 0.02145 Eigenvalues --- 0.02182 0.02229 0.02276 0.02330 0.02357 Eigenvalues --- 0.02386 0.02474 0.02558 0.02695 0.02876 Eigenvalues --- 0.02897 0.02991 0.03063 0.03200 0.03245 Eigenvalues --- 0.03656 0.03743 0.03782 0.04033 0.04124 Eigenvalues --- 0.04273 0.04921 0.04963 0.04984 0.05080 Eigenvalues --- 0.05280 0.05312 0.05339 0.05415 0.05453 Eigenvalues --- 0.05464 0.05504 0.05508 0.05532 0.05585 Eigenvalues --- 0.05618 0.05686 0.05815 0.05831 0.05899 Eigenvalues --- 0.06071 0.06191 0.06726 0.06738 0.08059 Eigenvalues --- 0.08123 0.08373 0.08534 0.09805 0.09891 Eigenvalues --- 0.11513 0.11605 0.12997 0.13297 0.13724 Eigenvalues --- 0.13766 0.13787 0.14104 0.14450 0.15232 Eigenvalues --- 0.15381 0.15571 0.15906 0.15990 0.15996 Eigenvalues --- 0.15997 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16005 Eigenvalues --- 0.16046 0.16154 0.16214 0.16694 0.17083 Eigenvalues --- 0.17540 0.17928 0.18993 0.19049 0.19715 Eigenvalues --- 0.19860 0.21123 0.21429 0.21868 0.22022 Eigenvalues --- 0.22080 0.22127 0.22755 0.23414 0.23474 Eigenvalues --- 0.23618 0.23771 0.24485 0.24907 0.24982 Eigenvalues --- 0.24992 0.24999 0.25000 0.25004 0.25012 Eigenvalues --- 0.25066 0.25292 0.25368 0.25821 0.26292 Eigenvalues --- 0.27564 0.27627 0.27881 0.28017 0.28063 Eigenvalues --- 0.28310 0.29403 0.33851 0.33981 0.34002 Eigenvalues --- 0.34101 0.34182 0.34221 0.34229 0.34242 Eigenvalues --- 0.34266 0.34326 0.34337 0.34925 0.36982 Eigenvalues --- 0.37558 0.38179 0.38646 0.38722 0.39761 Eigenvalues --- 0.39892 0.40426 0.41037 0.41370 0.41421 Eigenvalues --- 0.41533 0.41720 0.43251 0.43615 0.43696 Eigenvalues --- 0.43764 0.43916 0.44155 0.44507 0.44760 Eigenvalues --- 0.45419 0.45651 0.48898 0.49524 0.50066 Eigenvalues --- 0.50392 0.50988 0.51170 0.51370 0.51444 Eigenvalues --- 0.51548 0.51893 0.53097 0.53509 0.55511 Eigenvalues --- 0.56020 0.56836 0.58095 0.60950 0.61062 Eigenvalues --- 0.61266 0.63470 0.65059 0.72689 0.74135 Eigenvalues --- 0.76994 0.81078 0.92929 0.93879 0.94611 Eigenvalues --- 0.96427 0.98227 0.99286 0.99842 1.00967 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.692 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.86516 -0.86516 Cosine: 0.692 > 0.500 Length: 1.446 GDIIS step was calculated using 2 of the last 10 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.642 Iteration 1 RMS(Cart)= 0.27123992 RMS(Int)= 0.00695399 Iteration 2 RMS(Cart)= 0.03669429 RMS(Int)= 0.00045090 Iteration 3 RMS(Cart)= 0.00042928 RMS(Int)= 0.00043524 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00043524 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.62912 0.00010 0.00026 0.00048 0.00072 2.62984 R2 2.62172 -0.00091 0.00150 -0.00090 0.00060 2.62232 R3 2.04794 0.00027 -0.00298 -0.00048 -0.00346 2.04448 R4 2.65335 -0.00028 0.00085 0.00027 0.00110 2.65444 R5 2.05120 0.00005 -0.00287 -0.00072 -0.00359 2.04762 R6 2.55118 0.00016 -0.00120 0.00005 -0.00112 2.55006 R7 2.04714 0.00028 -0.00259 -0.00035 -0.00295 2.04419 R8 2.61821 -0.00030 0.00051 0.00003 0.00054 2.61876 R9 2.56159 -0.00019 0.00105 -0.00021 0.00087 2.56246 R10 2.04632 -0.00021 -0.00223 -0.00060 -0.00282 2.04349 R11 2.53697 -0.00039 0.00073 -0.00005 0.00071 2.53769 R12 2.52798 -0.00011 0.00040 -0.00021 0.00023 2.52821 R13 2.05542 0.00012 -0.00354 -0.00095 -0.00449 2.05093 R14 2.47419 -0.00090 0.00179 -0.00013 0.00165 2.47584 R15 2.61977 0.00051 -0.00218 -0.00017 -0.00234 2.61744 R16 2.04520 -0.00004 -0.00251 -0.00079 -0.00330 2.04190 R17 2.84967 0.00037 0.00014 0.00135 0.00148 2.85115 R18 2.76477 -0.00390 -0.00114 -0.00644 -0.00757 2.75720 R19 2.06942 0.00026 -0.00030 0.00054 0.00023 2.06965 R20 2.06666 -0.00005 -0.00023 -0.00009 -0.00032 2.06634 R21 2.86277 -0.00031 0.00365 0.00033 0.00397 2.86674 R22 2.71649 -0.00143 -0.00341 -0.00354 -0.00695 2.70954 R23 2.07082 0.00010 -0.00093 -0.00004 -0.00097 2.06985 R24 2.06754 0.00025 -0.00036 0.00038 0.00002 2.06756 R25 2.89486 -0.00397 -0.00601 -0.00933 -0.01533 2.87952 R26 2.66884 -0.00023 0.00017 -0.00014 0.00000 2.66884 R27 2.63780 0.00009 0.00013 0.00049 0.00059 2.63839 R28 2.62159 -0.00017 -0.00204 -0.00136 -0.00343 2.61817 R29 2.55253 0.00101 -0.00228 0.00024 -0.00205 2.55048 R30 2.54388 -0.00004 0.00009 -0.00025 -0.00016 2.54373 R31 2.52504 0.00031 -0.00009 0.00042 0.00033 2.52537 R32 2.61802 0.00086 -0.00224 -0.00011 -0.00234 2.61569 R33 2.90541 0.00098 -0.00198 0.00103 -0.00057 2.90484 R34 2.68473 -0.00006 0.00140 0.00112 0.00276 2.68749 R35 2.08045 -0.00038 -0.00054 -0.00125 -0.00179 2.07866 R36 2.89868 -0.00075 -0.00036 -0.00327 -0.00291 2.89577 R37 2.74690 -0.00037 -0.00085 -0.00357 -0.00423 2.74267 R38 2.06835 -0.00093 -0.00148 -0.00232 -0.00381 2.06454 R39 2.92149 0.00161 -0.00778 -0.00197 -0.00973 2.91176 R40 2.68275 -0.00079 0.00102 0.00024 0.00126 2.68402 R41 2.07413 0.00055 -0.00024 0.00053 0.00029 2.07441 R42 2.94317 0.00039 -0.00055 0.00194 0.00166 2.94483 R43 2.63662 -0.00037 0.00327 0.00164 0.00491 2.64153 R44 2.09458 -0.00044 0.00002 -0.00187 -0.00185 2.09272 R45 2.94797 -0.00241 -0.00075 -0.00792 -0.00908 2.93889 R46 2.67400 -0.00238 0.00650 -0.00167 0.00483 2.67883 R47 2.07381 0.00050 -0.00128 0.00074 -0.00054 2.07327 R48 2.95744 0.00112 0.00272 0.00620 0.00828 2.96572 R49 2.65785 -0.00095 0.00265 0.00041 0.00306 2.66091 R50 2.07822 -0.00016 -0.00037 -0.00056 -0.00093 2.07729 R51 2.71013 0.00200 -0.00046 0.00391 0.00345 2.71359 R52 2.72583 -0.00116 0.00433 -0.00051 0.00359 2.72942 R53 2.06648 0.00033 -0.00106 0.00012 -0.00094 2.06555 R54 2.88096 -0.00408 -0.00501 -0.01267 -0.01768 2.86328 R55 2.61117 0.00133 -0.00103 0.00311 0.00149 2.61266 R56 2.07216 0.00015 0.00045 0.00045 0.00091 2.07307 R57 2.56053 0.00090 -0.00356 -0.00015 -0.00370 2.55683 R58 2.30351 -0.00054 0.00108 0.00081 0.00189 2.30540 R59 1.90542 0.00017 -0.00318 -0.00081 -0.00399 1.90143 R60 1.90392 0.00016 -0.00321 -0.00082 -0.00403 1.89989 R61 1.91286 0.00007 -0.00375 -0.00114 -0.00489 1.90797 R62 1.90367 0.00020 -0.00318 -0.00058 -0.00376 1.89991 R63 1.82669 0.00051 -0.00023 0.00049 0.00026 1.82696 R64 1.83329 -0.00023 0.00047 0.00003 0.00049 1.83378 R65 1.84716 -0.00256 0.00161 -0.00254 -0.00093 1.84623 R66 1.83323 -0.00010 0.00023 0.00000 0.00023 1.83346 R67 3.04741 -0.01173 -0.00585 -0.01330 -0.01916 3.02826 R68 1.84442 -0.00234 -0.00342 -0.00358 -0.00699 1.83743 R69 3.06997 -0.01119 -0.00654 -0.01273 -0.01927 3.05070 R70 1.84096 -0.00165 -0.00370 -0.00324 -0.00694 1.83402 R71 2.78271 -0.00084 0.00116 -0.00055 0.00061 2.78332 R72 2.79072 -0.00134 0.00050 -0.00097 -0.00047 2.79025 R73 3.02502 -0.00632 -0.00669 -0.00899 -0.01568 3.00934 R74 3.08729 -0.01427 -0.00663 -0.01668 -0.02331 3.06398 R75 3.18986 -0.01470 0.00332 -0.01475 -0.01144 3.17842 R76 3.07572 -0.00520 0.00078 -0.00705 -0.00627 3.06945 A1 2.07821 0.00005 0.00007 0.00034 0.00040 2.07862 A2 2.12149 0.00000 -0.00036 -0.00012 -0.00049 2.12100 A3 2.08341 -0.00005 0.00026 -0.00025 -0.00000 2.08340 A4 2.09572 -0.00007 0.00026 0.00038 0.00063 2.09634 A5 2.12815 0.00035 -0.00297 -0.00027 -0.00324 2.12491 A6 2.05925 -0.00028 0.00270 -0.00013 0.00257 2.06182 A7 2.10430 -0.00016 -0.00002 -0.00162 -0.00158 2.10272 A8 2.14052 0.00089 -0.00372 0.00206 -0.00168 2.13883 A9 2.03835 -0.00073 0.00374 -0.00045 0.00326 2.04162 A10 2.11623 -0.00052 0.00087 -0.00155 -0.00062 2.11561 A11 2.15972 0.00067 -0.00080 0.00361 0.00274 2.16246 A12 2.00668 -0.00016 -0.00019 -0.00229 -0.00254 2.00414 A13 2.24796 0.00009 -0.00321 0.00005 -0.00346 2.24450 A14 2.01227 -0.00006 0.00165 0.00089 0.00213 2.01440 A15 2.02246 0.00002 0.00130 0.00092 0.00181 2.02428 A16 1.98986 -0.00022 -0.00019 -0.00050 -0.00067 1.98918 A17 2.17589 0.00039 -0.00310 -0.00038 -0.00350 2.17238 A18 2.11730 -0.00016 0.00338 0.00085 0.00422 2.12151 A19 1.88548 -0.00004 -0.00026 0.00244 0.00217 1.88765 A20 1.92018 0.00042 -0.00190 0.00002 -0.00189 1.91829 A21 1.93623 -0.00016 0.00038 -0.00141 -0.00102 1.93521 A22 1.89453 -0.00009 0.00026 0.00093 0.00119 1.89573 A23 1.89560 0.00015 -0.00067 0.00032 -0.00035 1.89525 A24 1.93059 -0.00029 0.00215 -0.00213 0.00002 1.93062 A25 1.87964 0.00362 0.00847 0.01891 0.02726 1.90689 A26 1.95358 -0.00106 -0.00082 -0.00593 -0.00661 1.94697 A27 1.88902 -0.00026 0.00190 0.00229 0.00396 1.89299 A28 1.88899 -0.00148 -0.01082 -0.00945 -0.02020 1.86880 A29 1.93216 -0.00088 0.00297 -0.00019 0.00243 1.93458 A30 1.92043 0.00012 -0.00130 -0.00512 -0.00643 1.91399 A31 2.06048 0.00029 -0.00098 -0.00001 -0.00100 2.05948 A32 2.02944 -0.00028 0.00286 0.00144 0.00425 2.03369 A33 2.19293 -0.00002 -0.00197 -0.00158 -0.00359 2.18933 A34 2.02374 -0.00052 0.00124 -0.00060 0.00061 2.02435 A35 2.31586 0.00050 -0.00003 0.00078 0.00077 2.31663 A36 1.94358 0.00002 -0.00121 -0.00017 -0.00137 1.94221 A37 2.13791 -0.00025 0.00065 -0.00011 0.00055 2.13846 A38 2.07154 0.00022 -0.00065 0.00020 -0.00046 2.07108 A39 2.07373 0.00004 0.00000 -0.00010 -0.00009 2.07364 A40 2.21551 0.00050 -0.00235 0.00052 -0.00187 2.21364 A41 1.83335 -0.00038 0.00140 -0.00023 0.00118 1.83454 A42 2.23427 -0.00012 0.00092 -0.00029 0.00060 2.23487 A43 2.00629 -0.00121 -0.00000 -0.00578 -0.00533 2.00096 A44 1.91061 0.00022 0.00086 0.00002 0.00120 1.91181 A45 1.91401 0.00040 -0.00146 0.00035 -0.00120 1.91281 A46 1.79346 0.00071 0.00108 0.00729 0.00785 1.80131 A47 1.89140 0.00018 0.00130 -0.00159 -0.00047 1.89093 A48 1.94594 -0.00033 -0.00171 0.00003 -0.00170 1.94423 A49 2.01709 -0.00013 0.00066 0.00176 0.00314 2.02023 A50 1.91060 -0.00058 -0.00289 -0.00010 -0.00250 1.90810 A51 1.89849 0.00086 -0.00050 0.01065 0.00985 1.90833 A52 1.80031 0.00053 -0.00307 -0.00375 -0.00792 1.79239 A53 1.93180 -0.00062 0.00859 -0.00530 0.00303 1.93483 A54 1.90123 -0.00012 -0.00329 -0.00456 -0.00763 1.89360 A55 1.77110 -0.00203 -0.00295 -0.00163 -0.00550 1.76560 A56 1.99327 -0.00076 -0.00710 -0.00759 -0.01435 1.97892 A57 1.91132 0.00133 -0.00025 0.00304 0.00301 1.91434 A58 1.90671 0.00245 0.00445 0.00906 0.01388 1.92059 A59 1.91594 0.00015 0.00239 0.00239 0.00485 1.92079 A60 1.95614 -0.00115 0.00331 -0.00447 -0.00150 1.95465 A61 1.78599 0.00032 0.00326 0.00011 0.00197 1.78796 A62 1.90641 -0.00016 0.00226 -0.00129 0.00163 1.90804 A63 1.90247 -0.00013 0.00245 0.00050 0.00317 1.90564 A64 2.02871 -0.00044 -0.00187 -0.00262 -0.00405 2.02467 A65 1.88762 -0.00006 -0.00045 -0.00225 -0.00244 1.88518 A66 1.94375 0.00046 -0.00462 0.00522 0.00029 1.94404 A67 1.79815 0.00135 0.00083 0.00468 0.00368 1.80183 A68 1.91540 0.00170 -0.00854 -0.00059 -0.00867 1.90673 A69 1.96962 -0.00123 0.01028 -0.00001 0.01072 1.98034 A70 1.90096 -0.00279 -0.00043 -0.01341 -0.01333 1.88763 A71 1.94540 0.00014 0.00258 0.00240 0.00535 1.95075 A72 1.92948 0.00078 -0.00463 0.00607 0.00118 1.93066 A73 1.77595 -0.00051 0.00146 -0.00048 -0.00161 1.77434 A74 1.88406 0.00017 0.00390 0.00388 0.00838 1.89244 A75 1.96920 -0.00016 -0.00366 -0.00891 -0.01184 1.95736 A76 1.93432 0.00050 0.00637 0.00987 0.01679 1.95111 A77 1.94672 0.00035 -0.00386 -0.00248 -0.00561 1.94111 A78 1.94620 -0.00034 -0.00329 -0.00135 -0.00509 1.94111 A79 2.02589 -0.00062 -0.00277 -0.00527 -0.00747 2.01842 A80 1.85126 0.00014 0.00001 0.00264 0.00100 1.85226 A81 1.89796 0.00024 0.00422 0.00328 0.00783 1.90579 A82 1.88614 0.00045 -0.00005 0.00479 0.00543 1.89157 A83 1.86972 -0.00033 0.00136 -0.00459 -0.00354 1.86618 A84 1.93316 0.00015 -0.00303 -0.00072 -0.00333 1.92983 A85 1.99715 0.00099 -0.00660 -0.00417 -0.00958 1.98757 A86 1.89920 -0.00001 -0.00090 -0.00379 -0.00752 1.89169 A87 1.90965 -0.00065 -0.00039 -0.00004 0.00000 1.90965 A88 1.86181 -0.00112 0.00135 -0.00532 -0.00308 1.85873 A89 1.81951 0.00060 0.00404 0.01327 0.01681 1.83631 A90 1.97746 0.00024 0.00268 0.00045 0.00392 1.98138 A91 2.05320 0.00050 0.00195 0.00176 0.00371 2.05691 A92 2.06414 0.00061 0.00117 0.00063 0.00180 2.06594 A93 2.16582 -0.00111 -0.00313 -0.00241 -0.00555 2.16027 A94 2.07899 -0.00003 -0.00011 -0.00028 -0.00054 2.07845 A95 2.10534 -0.00012 0.00071 -0.00032 0.00024 2.10558 A96 2.09814 0.00014 -0.00090 0.00001 -0.00104 2.09710 A97 2.04845 -0.00048 0.00182 -0.00236 -0.00092 2.04753 A98 2.17771 0.00039 -0.00471 0.00023 -0.00485 2.17286 A99 2.05029 0.00004 0.00103 -0.00027 0.00038 2.05067 A100 2.06607 0.00013 0.00162 0.00044 0.00214 2.06820 A101 1.94145 -0.00041 0.00332 -0.00027 0.00313 1.94459 A102 1.81269 0.00058 0.00025 0.00068 0.00091 1.81360 A103 1.84518 0.00000 -0.00026 0.00020 -0.00011 1.84507 A104 2.24185 0.00017 0.00165 0.00154 0.00307 2.24492 A105 2.19572 -0.00018 -0.00160 -0.00201 -0.00373 2.19199 A106 2.11101 0.00041 -0.00024 0.00251 0.00217 2.11318 A107 2.08677 -0.00101 0.01236 0.00671 0.01886 2.10563 A108 2.08149 0.00063 -0.01132 -0.00710 -0.01869 2.06280 A109 1.93288 -0.00187 0.00111 -0.00731 -0.00620 1.92668 A110 1.92266 0.00041 -0.00489 0.00014 -0.00475 1.91790 A111 1.84523 0.00198 -0.00298 0.00144 -0.00153 1.84370 A112 1.91555 0.00035 -0.00414 0.00034 -0.00380 1.91175 A113 1.96819 -0.00048 0.00698 0.00389 0.01087 1.97907 A114 1.92676 -0.00081 -0.00050 -0.00131 -0.00181 1.92495 A115 1.87989 0.00010 0.00690 0.00721 0.01185 1.89174 A116 1.89813 -0.00053 -0.00672 -0.01383 -0.02451 1.87362 A117 2.08162 0.00072 -0.00013 0.00332 0.00320 2.08481 A118 2.12325 -0.00255 0.01246 -0.00467 0.00779 2.13104 A119 2.21577 0.00922 0.02133 0.02652 0.04785 2.26363 A120 2.01195 -0.00070 -0.00102 -0.00541 -0.00655 2.00540 A121 1.78188 0.00071 0.00491 0.00913 0.01397 1.79585 A122 1.80397 -0.00033 0.00481 -0.00318 0.00151 1.80548 A123 2.07614 -0.00001 -0.01866 0.00151 -0.01714 2.05900 A124 2.01071 -0.00052 0.01199 -0.00977 0.00220 2.01291 A125 1.73649 0.00110 0.00019 0.01039 0.01053 1.74702 A126 2.01586 0.00202 -0.00696 0.01126 0.00418 2.02004 A127 1.86134 -0.00389 -0.01459 -0.01395 -0.02868 1.83266 A128 1.69345 0.00100 0.00121 0.01245 0.01398 1.70744 A129 2.00665 0.00076 0.00783 -0.00043 0.00733 2.01398 A130 2.06935 -0.00173 -0.01488 -0.01132 -0.02654 2.04281 A131 1.77605 0.00152 0.02940 0.00194 0.03148 1.80753 D1 0.00131 0.00002 0.00183 0.00277 0.00457 0.00587 D2 -3.12709 0.00006 0.00374 0.00428 0.00799 -3.11910 D3 3.12979 -0.00002 -0.00150 -0.00047 -0.00193 3.12786 D4 0.00140 0.00002 0.00041 0.00104 0.00149 0.00288 D5 -0.00751 -0.00006 -0.00121 -0.00206 -0.00319 -0.01070 D6 3.12804 -0.00009 -0.00020 -0.00385 -0.00389 3.12415 D7 -3.13629 -0.00002 0.00205 0.00111 0.00317 -3.13312 D8 -0.00074 -0.00005 0.00306 -0.00067 0.00247 0.00173 D9 -0.01048 0.00003 -0.00232 -0.00086 -0.00321 -0.01370 D10 -3.12559 0.00013 0.00233 0.00525 0.00765 -3.11794 D11 3.11842 -0.00001 -0.00419 -0.00232 -0.00655 3.11187 D12 0.00332 0.00010 0.00046 0.00380 0.00431 0.00763 D13 0.02356 0.00006 0.00111 -0.00058 0.00048 0.02404 D14 3.06949 0.00042 0.00939 0.02496 0.03481 3.10429 D15 -3.11234 0.00009 0.00019 0.00110 0.00116 -3.11118 D16 -0.06641 0.00045 0.00847 0.02664 0.03549 -0.03092 D17 0.02647 -0.00005 0.00225 -0.00187 0.00044 0.02691 D18 3.13883 -0.00017 -0.00283 -0.00856 -0.01135 3.12749 D19 -3.07749 0.00012 0.00658 0.00607 0.01279 -3.06470 D20 0.03487 0.00000 0.00150 -0.00062 0.00100 0.03587 D21 -0.03348 0.00000 -0.00168 0.00260 0.00089 -0.03259 D22 -3.07969 -0.00027 -0.01143 -0.02361 -0.03462 -3.11431 D23 3.07360 -0.00014 -0.00566 -0.00457 -0.01030 3.06329 D24 0.02738 -0.00041 -0.01541 -0.03077 -0.04581 -0.01843 D25 0.01679 -0.00097 0.01217 -0.02830 -0.01614 0.00066 D26 3.12274 0.00118 -0.01295 0.03819 0.02523 -3.13521 D27 -0.01466 0.00097 -0.01116 0.02854 0.01738 0.00272 D28 -3.12043 -0.00119 0.01408 -0.03827 -0.02419 3.13856 D29 -0.00205 0.00032 0.00068 -0.00452 -0.00384 -0.00589 D30 -3.12556 0.00014 -0.00400 -0.00268 -0.00663 -3.13219 D31 -0.00679 -0.00019 -0.00136 0.00290 0.00153 -0.00526 D32 -3.11776 -0.00002 0.00937 0.01253 0.02196 -3.09580 D33 3.11739 -0.00001 0.00303 0.00112 0.00414 3.12154 D34 0.00642 0.00016 0.01376 0.01075 0.02458 0.03100 D35 -3.03199 0.00019 0.01024 0.00501 0.01517 -3.01682 D36 1.24385 -0.00012 0.00830 -0.00069 0.00771 1.25156 D37 -0.89624 -0.00013 0.01082 -0.00096 0.00983 -0.88641 D38 -0.96664 0.00030 0.00931 0.00758 0.01681 -0.94983 D39 -2.97399 -0.00001 0.00738 0.00189 0.00936 -2.96463 D40 1.16911 -0.00002 0.00989 0.00161 0.01148 1.18059 D41 1.17533 0.00012 0.01099 0.00394 0.01485 1.19018 D42 -0.83202 -0.00019 0.00905 -0.00175 0.00740 -0.82462 D43 -2.97211 -0.00020 0.01157 -0.00203 0.00952 -2.96259 D44 -3.08762 0.00044 0.00625 0.01526 0.02152 -3.06610 D45 1.11390 0.00001 0.00853 0.01334 0.02187 1.13577 D46 -0.98611 0.00032 0.00618 0.01517 0.02135 -0.96476 D47 3.09079 -0.00017 -0.04904 0.02643 -0.02296 3.06783 D48 1.06812 -0.00036 -0.04349 0.03017 -0.01309 1.05503 D49 -1.00750 -0.00039 -0.03749 0.02944 -0.00819 -1.01569 D50 1.01651 -0.00003 -0.04070 0.02949 -0.01147 1.00505 D51 -1.00616 -0.00021 -0.03515 0.03323 -0.00160 -1.00776 D52 -3.08177 -0.00024 -0.02915 0.03250 0.00330 -3.07847 D53 -1.10282 0.00067 -0.03984 0.03809 -0.00193 -1.10475 D54 -3.12549 0.00049 -0.03429 0.04183 0.00793 -3.11755 D55 1.08208 0.00046 -0.02830 0.04110 0.01283 1.09492 D56 2.20740 -0.00039 -0.08947 -0.06389 -0.15318 2.05421 D57 -1.96064 -0.00042 -0.09165 -0.06548 -0.15726 -2.11789 D58 0.14540 -0.00175 -0.09834 -0.07788 -0.17627 -0.03087 D59 -3.04013 0.00018 0.01430 0.01422 0.02847 -3.01166 D60 0.10877 0.00025 0.01584 0.01700 0.03281 0.14159 D61 0.13022 0.00029 0.01933 0.02083 0.04019 0.17041 D62 -3.00406 0.00036 0.02088 0.02360 0.04453 -2.95953 D63 -3.14109 0.00020 -0.00280 0.00304 0.00024 -3.14085 D64 0.00131 0.00023 -0.00319 0.00657 0.00338 0.00469 D65 0.00523 -0.00009 -0.00401 -0.00039 -0.00441 0.00082 D66 -3.13555 -0.00006 -0.00441 0.00314 -0.00128 -3.13683 D67 -0.00006 -0.00019 0.00386 -0.00499 -0.00113 -0.00119 D68 3.13083 -0.00000 -0.00204 -0.00558 -0.00761 3.12322 D69 3.13780 0.00004 0.00482 -0.00228 0.00254 3.14034 D70 -0.01449 0.00023 -0.00108 -0.00286 -0.00394 -0.01843 D71 -3.13580 -0.00005 0.00144 0.00782 0.00925 -3.12655 D72 0.01036 -0.00033 0.00026 0.00450 0.00475 0.01511 D73 3.12449 -0.00024 -0.01426 -0.01146 -0.02572 3.09877 D74 0.02357 0.00014 -0.00270 0.00515 0.00244 0.02601 D75 -0.01791 -0.00027 -0.01386 -0.01500 -0.02886 -0.04677 D76 -3.11883 0.00011 -0.00231 0.00161 -0.00070 -3.11953 D77 -0.00856 0.00027 -0.00371 0.00777 0.00405 -0.00451 D78 3.13382 0.00029 -0.00409 0.01117 0.00707 3.14088 D79 0.00578 -0.00034 0.00261 -0.01071 -0.00810 -0.00231 D80 -3.12270 -0.00058 0.00984 -0.00999 -0.00015 -3.12285 D81 0.01236 -0.00003 0.00139 0.00011 0.00150 0.01386 D82 3.12439 -0.00019 -0.00894 -0.00912 -0.01798 3.10641 D83 -3.14008 0.00017 -0.00459 -0.00048 -0.00510 3.13800 D84 -0.02806 0.00000 -0.01492 -0.00970 -0.02458 -0.05264 D85 -2.80863 0.00056 -0.01258 0.01222 -0.00019 -2.80882 D86 1.42571 -0.00077 -0.01273 0.00594 -0.00676 1.41894 D87 -0.78424 0.00026 -0.01143 0.01533 0.00379 -0.78045 D88 -0.73458 0.00067 -0.01083 0.01406 0.00366 -0.73092 D89 -2.78343 -0.00065 -0.01098 0.00778 -0.00292 -2.78635 D90 1.28981 0.00038 -0.00967 0.01717 0.00763 1.29745 D91 1.32667 0.00074 -0.01168 0.01702 0.00543 1.33211 D92 -0.72218 -0.00059 -0.01183 0.01075 -0.00115 -0.72332 D93 -2.93212 0.00044 -0.01053 0.02013 0.00941 -2.92271 D94 2.87324 -0.00092 -0.02208 -0.03482 -0.05715 2.81609 D95 0.73342 -0.00002 -0.02311 -0.03219 -0.05596 0.67746 D96 -1.28900 -0.00047 -0.02445 -0.03434 -0.05897 -1.34797 D97 -2.74809 -0.00009 0.00541 -0.01127 -0.00574 -2.75384 D98 1.37533 0.00032 0.00465 -0.00763 -0.00293 1.37240 D99 -0.75202 -0.00006 0.00740 -0.01356 -0.00630 -0.75832 D100 -0.66380 -0.00051 0.00009 -0.01299 -0.01252 -0.67632 D101 -2.82356 -0.00009 -0.00066 -0.00935 -0.00971 -2.83327 D102 1.33228 -0.00047 0.00209 -0.01528 -0.01308 1.31919 D103 1.36745 -0.00064 -0.00149 -0.02267 -0.02425 1.34320 D104 -0.79231 -0.00022 -0.00224 -0.01903 -0.02144 -0.81375 D105 -2.91966 -0.00060 0.00050 -0.02496 -0.02481 -2.94447 D106 2.80151 0.00016 0.03009 0.05384 0.08355 2.88506 D107 0.64509 0.00031 0.03262 0.05398 0.08567 0.73076 D108 -1.40776 0.00080 0.02580 0.06399 0.08950 -1.31826 D109 0.46687 -0.00013 0.03749 0.00914 0.04659 0.51346 D110 -1.55573 0.00165 0.04128 0.02237 0.06368 -1.49205 D111 2.56711 0.00024 0.04624 0.01494 0.06102 2.62813 D112 2.57755 -0.00098 0.02977 0.00360 0.03329 2.61085 D113 0.55495 0.00080 0.03356 0.01683 0.05038 0.60533 D114 -1.60540 -0.00061 0.03851 0.00939 0.04773 -1.55767 D115 -1.55413 -0.00070 0.03828 0.00555 0.04398 -1.51015 D116 2.70645 0.00108 0.04207 0.01879 0.06107 2.76753 D117 0.54611 -0.00033 0.04702 0.01135 0.05842 0.60453 D118 -1.83770 -0.00109 -0.07390 -0.07196 -0.14630 -1.98399 D119 2.47621 0.00029 -0.06906 -0.07138 -0.14002 2.33620 D120 0.34877 -0.00085 -0.07725 -0.07774 -0.15497 0.19380 D121 0.44932 -0.00005 -0.02875 -0.02901 -0.05797 0.39135 D122 -1.58731 -0.00043 -0.03806 -0.04141 -0.07950 -1.66680 D123 2.53732 -0.00001 -0.03423 -0.03651 -0.07109 2.46622 D124 2.52485 -0.00025 -0.02471 -0.03189 -0.05674 2.46811 D125 0.48822 -0.00064 -0.03402 -0.04429 -0.07827 0.40995 D126 -1.67034 -0.00022 -0.03019 -0.03939 -0.06987 -1.74021 D127 -1.55761 -0.00002 -0.03283 -0.02874 -0.06148 -1.61909 D128 2.68895 -0.00041 -0.04213 -0.04114 -0.08301 2.60594 D129 0.53038 0.00001 -0.03830 -0.03624 -0.07461 0.45578 D130 2.95451 -0.00046 -0.03556 -0.05042 -0.08650 2.86801 D131 0.94581 -0.00049 -0.04016 -0.04803 -0.08766 0.85815 D132 -1.22641 -0.00044 -0.03394 -0.04732 -0.08127 -1.30768 D133 2.03749 -0.00015 -0.05341 -0.02386 -0.07731 1.96018 D134 -0.05723 -0.00045 -0.05163 -0.02865 -0.08035 -0.13758 D135 -2.13705 -0.00083 -0.05026 -0.03095 -0.08106 -2.21811 D136 -2.21279 0.00126 -0.06294 -0.02795 -0.09102 -2.30381 D137 1.97567 0.00096 -0.06116 -0.03274 -0.09406 1.88161 D138 -0.10414 0.00058 -0.05979 -0.03505 -0.09477 -0.19892 D139 -0.07928 0.00043 -0.06735 -0.02789 -0.09514 -0.17443 D140 -2.17401 0.00013 -0.06558 -0.03267 -0.09818 -2.27219 D141 2.02936 -0.00024 -0.06421 -0.03498 -0.09889 1.93047 D142 -0.62594 -0.00064 -0.02570 -0.05730 -0.08372 -0.70965 D143 -2.58239 -0.00164 -0.02200 -0.05547 -0.07678 -2.65917 D144 1.55770 -0.00046 -0.02193 -0.05347 -0.07537 1.48233 D145 1.99674 -0.00056 0.04719 0.05078 0.09799 2.09473 D146 -0.08351 0.00024 0.05041 0.06293 0.11315 0.02964 D147 -2.25253 0.00036 0.04791 0.06490 0.11321 -2.13932 D148 -2.28668 -0.00043 0.05486 0.05895 0.11367 -2.17302 D149 1.91625 0.00037 0.05809 0.07110 0.12883 2.04508 D150 -0.25276 0.00050 0.05559 0.07307 0.12889 -0.12387 D151 -0.10708 -0.00025 0.05249 0.06271 0.11538 0.00830 D152 -2.18733 0.00055 0.05572 0.07487 0.13054 -2.05678 D153 1.92684 0.00068 0.05322 0.07683 0.13061 2.05745 D154 -2.85784 -0.00003 0.00889 0.00786 0.01572 -2.84212 D155 1.49447 0.00023 0.00212 0.00154 0.00467 1.49914 D156 -0.68542 -0.00034 0.00481 -0.00158 0.00324 -0.68218 D157 -0.94610 -0.00037 0.02388 -0.00258 0.02192 -0.92417 D158 2.23184 -0.00017 0.03661 0.00880 0.04602 2.27787 D159 1.12968 -0.00025 0.02206 0.00098 0.02239 1.15208 D160 -1.97556 -0.00005 0.03479 0.01236 0.04649 -1.92907 D161 -3.06981 -0.00002 0.01920 0.00018 0.01942 -3.05038 D162 0.10813 0.00019 0.03193 0.01156 0.04352 0.15166 D163 -0.42378 0.00047 0.04746 0.03857 0.08610 -0.33767 D164 -2.60732 0.00086 0.05081 0.04053 0.09133 -2.51599 D165 1.63275 0.00091 0.05090 0.04363 0.09426 1.72701 D166 2.24718 -0.00090 -0.10875 -0.12720 -0.23503 2.01215 D167 -0.98845 -0.00055 -0.09991 -0.10158 -0.20060 -1.18905 D168 -1.93485 -0.00109 -0.11301 -0.13826 -0.25231 -2.18716 D169 1.11270 -0.00075 -0.10417 -0.11264 -0.21787 0.89483 D170 0.16195 -0.00104 -0.10736 -0.13368 -0.24088 -0.07893 D171 -3.07368 -0.00070 -0.09852 -0.10806 -0.20645 3.00306 D172 -0.34983 -0.00016 -0.05292 -0.07324 -0.12522 -0.47505 D173 -2.51277 -0.00066 -0.04522 -0.06271 -0.10750 -2.62026 D174 1.77852 -0.00083 -0.05226 -0.07573 -0.12802 1.65050 D175 3.13051 -0.00003 -0.00180 -0.00126 -0.00304 3.12747 D176 0.11685 0.00046 0.01880 0.02156 0.04033 0.15718 D177 -0.01886 -0.00010 -0.00343 -0.00420 -0.00760 -0.02645 D178 -3.03252 0.00039 0.01717 0.01862 0.03577 -2.99675 D179 3.03837 0.00035 -0.03498 -0.00493 -0.03991 2.99846 D180 0.76170 0.00027 -0.01387 -0.01051 -0.02434 0.73736 D181 -1.03528 -0.00102 -0.01676 -0.02337 -0.04017 -1.07544 D182 0.44826 -0.00087 -0.05696 -0.04316 -0.09999 0.34827 D183 -1.80516 -0.00012 -0.04916 -0.03932 -0.08876 -1.89391 D184 2.65331 -0.00128 -0.07805 -0.04276 -0.12066 2.53266 D185 3.09509 0.00022 -0.02879 -0.00594 -0.03476 3.06033 D186 0.85861 0.00054 -0.01824 -0.00769 -0.02598 0.83263 D187 -1.33826 0.00034 -0.02256 -0.00431 -0.02680 -1.36507 D188 2.07881 0.00049 0.06750 0.04116 0.10898 2.18779 D189 -0.17992 0.00049 0.08332 0.03817 0.12189 -0.05803 D190 -2.43968 0.00104 0.07563 0.05147 0.12638 -2.31330 D191 -1.97151 0.00232 -0.03337 0.00673 -0.02668 -1.99819 D192 0.23882 0.00084 -0.02364 -0.00894 -0.03249 0.20633 D193 2.47988 0.00133 -0.03972 -0.00517 -0.04493 2.43495 D194 2.52299 0.00047 -0.02008 0.00364 -0.01631 2.50667 D195 -1.59380 0.00285 -0.03605 0.02109 -0.01466 -1.60845 D196 0.62594 0.00396 -0.01092 0.01452 0.00316 0.62910 Item Value Threshold Converged? Maximum Force 0.014703 0.002500 NO RMS Force 0.001672 0.001667 NO Maximum Displacement 1.401474 0.010000 NO RMS Displacement 0.292976 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H28N7O14P2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.774016 3.954594 -1.506952 2 6 0 -7.038532 3.373488 -1.509091 3 6 0 -4.752500 3.345099 -0.792347 4 6 0 -6.207580 1.625423 -0.103743 5 6 0 7.784895 2.842538 -1.894465 6 6 0 5.696685 1.099263 1.503779 7 6 0 2.174431 -1.864859 -0.007340 8 6 0 -3.643896 -2.074006 0.968025 9 6 0 -7.271395 2.189915 -0.789346 10 6 0 6.781326 2.666679 0.568015 11 6 0 7.487140 3.825344 0.175737 12 6 0 6.662360 1.666244 -0.398567 13 6 0 3.649450 -1.905102 -0.322102 14 6 0 -3.350158 -0.617830 1.275606 15 6 0 4.535566 -2.420105 0.823532 16 6 0 -4.073694 -0.035793 2.494580 17 6 0 5.915193 -1.881123 0.398914 18 6 0 -4.047121 1.494547 2.201725 19 6 0 5.564576 -0.589052 -0.392442 20 6 0 -3.861243 1.516175 0.643528 21 6 0 -8.676857 1.607344 -0.874122 22 7 0 7.681173 4.872394 1.004961 23 7 0 -8.975714 0.558429 -0.073425 24 7 0 7.980870 3.888165 -1.074951 25 7 0 7.143270 1.695362 -1.645066 26 7 0 6.159956 2.299648 1.750694 27 7 0 5.965221 0.644826 0.223213 28 7 0 -4.984630 2.211163 -0.098610 29 8 0 4.573271 -3.837055 0.913762 30 8 0 -3.421407 -0.448169 3.660091 31 8 0 6.519324 -2.797954 -0.497724 32 8 0 -2.940974 2.056102 2.867925 33 8 0 -0.463647 -0.835994 -2.673377 34 8 0 -2.331994 -4.643409 -1.403171 35 8 0 -9.462699 2.102138 -1.665288 36 8 0 -0.663843 -0.444234 -0.117727 37 8 0 -1.470808 -4.170057 1.023966 38 8 0 4.127085 -0.582232 -0.532842 39 8 0 -3.838972 0.210707 0.188852 40 8 0 1.457514 -1.523631 -1.231436 41 8 0 -2.977754 -2.444500 -0.246409 42 8 0 -0.636567 -2.906199 -1.145393 43 15 0 -0.119225 -1.306180 -1.180643 44 15 0 -1.832181 -3.591250 -0.285446 45 1 0 -5.566082 4.858875 -2.063307 46 1 0 -7.861725 3.801438 -2.068820 47 1 0 -3.745603 3.739532 -0.765198 48 1 0 -6.261618 0.682445 0.422786 49 1 0 8.209053 2.943740 -2.888311 50 1 0 5.139704 0.501351 2.210753 51 1 0 1.838332 -2.850631 0.331456 52 1 0 1.957603 -1.103820 0.747288 53 1 0 -4.714635 -2.244326 0.812357 54 1 0 -3.292288 -2.682911 1.806280 55 1 0 3.821222 -2.539093 -1.204429 56 1 0 -2.270121 -0.476661 1.360281 57 1 0 4.224785 -1.956123 1.768598 58 1 0 -5.129988 -0.368223 2.483827 59 1 0 6.581726 -1.671889 1.244870 60 1 0 -4.983006 1.989435 2.497642 61 1 0 6.046064 -0.626438 -1.373008 62 1 0 -2.956243 2.082917 0.392072 63 1 0 8.223790 5.656575 0.683945 64 1 0 7.340769 4.847032 1.950620 65 1 0 -9.912956 0.186825 -0.127147 66 1 0 -8.382769 0.217521 0.663460 67 1 0 4.153517 -4.133727 1.732580 68 1 0 -3.706666 0.098794 4.409173 69 1 0 6.320273 -3.685346 -0.140771 70 1 0 -3.052523 3.018016 2.928043 71 1 0 0.007819 -1.342814 -3.356215 72 1 0 -2.624372 -5.467742 -0.982570 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0944948 0.0266603 0.0231021 724 basis functions, 1392 primitive gaussians, 724 cartesian basis functions 172 alpha electrons 172 beta electrons nuclear repulsion energy 5929.8625522431 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2936.08204320 A.U. after 16 cycles Convg = 0.8552D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.015419834 RMS 0.001305099 Step number 11 out of a maximum of 413 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.17D+00 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00108 0.00231 0.00250 0.00326 0.00470 Eigenvalues --- 0.00897 0.00933 0.01155 0.01241 0.01299 Eigenvalues --- 0.01333 0.01357 0.01600 0.01843 0.01865 Eigenvalues --- 0.01919 0.01932 0.01962 0.01985 0.02028 Eigenvalues --- 0.02046 0.02054 0.02057 0.02103 0.02142 Eigenvalues --- 0.02184 0.02229 0.02278 0.02349 0.02373 Eigenvalues --- 0.02401 0.02469 0.02692 0.02714 0.02895 Eigenvalues --- 0.02908 0.03023 0.03044 0.03205 0.03284 Eigenvalues --- 0.03601 0.03755 0.03800 0.03964 0.04169 Eigenvalues --- 0.04275 0.04871 0.04976 0.05006 0.05119 Eigenvalues --- 0.05241 0.05316 0.05345 0.05362 0.05426 Eigenvalues --- 0.05445 0.05465 0.05508 0.05571 0.05610 Eigenvalues --- 0.05662 0.05698 0.05771 0.05775 0.05872 Eigenvalues --- 0.06060 0.06256 0.06566 0.06874 0.08008 Eigenvalues --- 0.08151 0.08434 0.08484 0.09773 0.09915 Eigenvalues --- 0.11608 0.11702 0.13001 0.13263 0.13781 Eigenvalues --- 0.13832 0.13874 0.14197 0.14533 0.15310 Eigenvalues --- 0.15384 0.15521 0.15863 0.15986 0.15990 Eigenvalues --- 0.15997 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16008 Eigenvalues --- 0.16034 0.16074 0.16179 0.16671 0.17045 Eigenvalues --- 0.17419 0.17909 0.18925 0.19024 0.19604 Eigenvalues --- 0.19707 0.21303 0.21842 0.22006 0.22015 Eigenvalues --- 0.22097 0.22173 0.22732 0.23417 0.23501 Eigenvalues --- 0.23607 0.23824 0.24521 0.24751 0.24943 Eigenvalues --- 0.24988 0.24993 0.25000 0.25002 0.25010 Eigenvalues --- 0.25080 0.25270 0.25664 0.25751 0.26247 Eigenvalues --- 0.27193 0.27557 0.27720 0.28026 0.28055 Eigenvalues --- 0.28319 0.30336 0.33851 0.33999 0.34017 Eigenvalues --- 0.34101 0.34183 0.34221 0.34229 0.34246 Eigenvalues --- 0.34304 0.34324 0.34343 0.34925 0.36911 Eigenvalues --- 0.37573 0.38244 0.38510 0.38829 0.39758 Eigenvalues --- 0.39897 0.40403 0.41096 0.41410 0.41490 Eigenvalues --- 0.41528 0.41728 0.43251 0.43615 0.43699 Eigenvalues --- 0.43764 0.43915 0.44154 0.44566 0.44766 Eigenvalues --- 0.45297 0.45958 0.48898 0.49525 0.50065 Eigenvalues --- 0.50392 0.50992 0.51170 0.51369 0.51397 Eigenvalues --- 0.51548 0.51916 0.53095 0.53497 0.55682 Eigenvalues --- 0.56019 0.56757 0.58239 0.60950 0.61066 Eigenvalues --- 0.61273 0.63706 0.65366 0.71425 0.73147 Eigenvalues --- 0.76936 0.80960 0.93328 0.94332 0.94747 Eigenvalues --- 0.96545 0.98759 0.99393 0.99853 1.01366 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.465 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.22748346 RMS(Int)= 0.00551632 Iteration 2 RMS(Cart)= 0.01845559 RMS(Int)= 0.00012034 Iteration 3 RMS(Cart)= 0.00007726 RMS(Int)= 0.00011897 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00011897 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.62984 0.00009 0.00000 0.00098 0.00094 2.63077 R2 2.62232 -0.00126 0.00000 -0.00269 -0.00269 2.61964 R3 2.04448 0.00153 0.00000 0.00079 0.00079 2.04527 R4 2.65444 -0.00088 0.00000 -0.00150 -0.00154 2.65290 R5 2.04762 0.00134 0.00000 0.00021 0.00021 2.04783 R6 2.55006 0.00030 0.00000 0.00143 0.00146 2.55152 R7 2.04419 0.00149 0.00000 0.00096 0.00096 2.04514 R8 2.61876 -0.00012 0.00000 0.00150 0.00150 2.62026 R9 2.56246 -0.00015 0.00000 0.00062 0.00066 2.56312 R10 2.04349 0.00052 0.00000 -0.00180 -0.00180 2.04169 R11 2.53769 -0.00061 0.00000 -0.00059 -0.00057 2.53712 R12 2.52821 -0.00044 0.00000 -0.00030 -0.00027 2.52794 R13 2.05093 0.00164 0.00000 0.00044 0.00044 2.05136 R14 2.47584 -0.00141 0.00000 -0.00106 -0.00106 2.47478 R15 2.61744 0.00134 0.00000 0.00071 0.00072 2.61816 R16 2.04190 0.00119 0.00000 -0.00003 -0.00003 2.04187 R17 2.85115 0.00010 0.00000 0.00219 0.00219 2.85334 R18 2.75720 -0.00164 0.00000 -0.01082 -0.01082 2.74637 R19 2.06965 0.00022 0.00000 0.00084 0.00084 2.07049 R20 2.06634 0.00004 0.00000 0.00022 0.00022 2.06656 R21 2.86674 -0.00234 0.00000 -0.00778 -0.00778 2.85896 R22 2.70954 0.00141 0.00000 -0.00314 -0.00314 2.70640 R23 2.06985 0.00029 0.00000 0.00068 0.00068 2.07053 R24 2.06756 0.00021 0.00000 0.00071 0.00071 2.06827 R25 2.87952 -0.00095 0.00000 -0.01329 -0.01329 2.86623 R26 2.66884 -0.00010 0.00000 -0.00013 -0.00015 2.66869 R27 2.63839 0.00005 0.00000 0.00083 0.00081 2.63919 R28 2.61817 0.00104 0.00000 -0.00112 -0.00114 2.61703 R29 2.55048 0.00225 0.00000 0.00194 0.00194 2.55242 R30 2.54373 -0.00032 0.00000 -0.00046 -0.00046 2.54326 R31 2.52537 -0.00013 0.00000 0.00051 0.00050 2.52587 R32 2.61569 0.00169 0.00000 0.00126 0.00127 2.61696 R33 2.90484 0.00042 0.00000 0.00191 0.00190 2.90674 R34 2.68749 -0.00028 0.00000 0.00085 0.00085 2.68834 R35 2.07866 -0.00018 0.00000 -0.00150 -0.00150 2.07716 R36 2.89577 -0.00013 0.00000 -0.00137 -0.00116 2.89461 R37 2.74267 0.00077 0.00000 -0.00100 -0.00097 2.74170 R38 2.06454 0.00004 0.00000 -0.00118 -0.00118 2.06336 R39 2.91176 0.00232 0.00000 0.00401 0.00404 2.91579 R40 2.68402 -0.00052 0.00000 -0.00022 -0.00022 2.68379 R41 2.07441 0.00049 0.00000 0.00147 0.00147 2.07588 R42 2.94483 0.00120 0.00000 0.00638 0.00647 2.95130 R43 2.64153 -0.00130 0.00000 -0.00041 -0.00041 2.64112 R44 2.09272 -0.00079 0.00000 -0.00430 -0.00430 2.08843 R45 2.93889 -0.00191 0.00000 -0.01235 -0.01235 2.92654 R46 2.67883 -0.00278 0.00000 -0.00528 -0.00528 2.67354 R47 2.07327 0.00062 0.00000 0.00183 0.00183 2.07510 R48 2.96572 0.00112 0.00000 0.00900 0.00883 2.97456 R49 2.66091 -0.00169 0.00000 -0.00242 -0.00242 2.65849 R50 2.07729 -0.00004 0.00000 -0.00091 -0.00091 2.07638 R51 2.71359 0.00213 0.00000 0.00793 0.00793 2.72152 R52 2.72942 -0.00166 0.00000 -0.00487 -0.00489 2.72453 R53 2.06555 0.00028 0.00000 0.00058 0.00058 2.06613 R54 2.86328 -0.00256 0.00000 -0.01842 -0.01842 2.84486 R55 2.61266 0.00212 0.00000 0.00915 0.00897 2.62163 R56 2.07307 0.00011 0.00000 0.00071 0.00071 2.07378 R57 2.55683 0.00334 0.00000 0.00200 0.00200 2.55883 R58 2.30540 -0.00043 0.00000 0.00091 0.00091 2.30631 R59 1.90143 0.00217 0.00000 0.00040 0.00040 1.90183 R60 1.89989 0.00214 0.00000 0.00038 0.00038 1.90028 R61 1.90797 0.00237 0.00000 0.00031 0.00031 1.90827 R62 1.89991 0.00230 0.00000 0.00077 0.00077 1.90068 R63 1.82696 0.00030 0.00000 0.00112 0.00112 1.82808 R64 1.83378 -0.00039 0.00000 -0.00033 -0.00033 1.83345 R65 1.84623 -0.00209 0.00000 -0.00454 -0.00454 1.84169 R66 1.83346 -0.00031 0.00000 -0.00030 -0.00030 1.83316 R67 3.02826 -0.00600 0.00000 -0.02145 -0.02145 3.00681 R68 1.83743 0.00109 0.00000 -0.00412 -0.00412 1.83330 R69 3.05070 -0.00549 0.00000 -0.02137 -0.02137 3.02933 R70 1.83402 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0.10227 D121 0.39135 -0.00009 0.00000 -0.03336 -0.03349 0.35787 D122 -1.66680 -0.00018 0.00000 -0.04427 -0.04431 -1.71111 D123 2.46622 -0.00001 0.00000 -0.03618 -0.03632 2.42991 D124 2.46811 -0.00039 0.00000 -0.03975 -0.03981 2.42830 D125 0.40995 -0.00049 0.00000 -0.05066 -0.05063 0.35932 D126 -1.74021 -0.00032 0.00000 -0.04257 -0.04264 -1.78285 D127 -1.61909 -0.00005 0.00000 -0.03458 -0.03459 -1.65368 D128 2.60594 -0.00015 0.00000 -0.04549 -0.04541 2.56053 D129 0.45578 0.00003 0.00000 -0.03740 -0.03742 0.41836 D130 2.86801 -0.00067 0.00000 -0.07211 -0.07225 2.79576 D131 0.85815 -0.00049 0.00000 -0.06367 -0.06352 0.79463 D132 -1.30768 -0.00057 0.00000 -0.06487 -0.06487 -1.37255 D133 1.96018 -0.00034 0.00000 -0.01549 -0.01549 1.94469 D134 -0.13758 -0.00043 0.00000 -0.02257 -0.02259 -0.16016 D135 -2.21811 -0.00083 0.00000 -0.02543 -0.02542 -2.24353 D136 -2.30381 0.00090 0.00000 -0.01069 -0.01072 -2.31453 D137 1.88161 0.00081 0.00000 -0.01777 -0.01782 1.86379 D138 -0.19892 0.00041 0.00000 -0.02064 -0.02066 -0.21957 D139 -0.17443 0.00054 0.00000 -0.00901 -0.00899 -0.18342 D140 -2.27219 0.00046 0.00000 -0.01609 -0.01609 -2.28828 D141 1.93047 0.00005 0.00000 -0.01895 -0.01893 1.91154 D142 -0.70965 -0.00028 0.00000 -0.06000 -0.06011 -0.76977 D143 -2.65917 -0.00089 0.00000 -0.06303 -0.06297 -2.72214 D144 1.48233 -0.00028 0.00000 -0.05899 -0.05894 1.42339 D145 2.09473 0.00028 0.00000 0.06817 0.06820 2.16293 D146 0.02964 0.00016 0.00000 0.06731 0.06730 0.09694 D147 -2.13932 0.00082 0.00000 0.08618 0.08631 -2.05301 D148 -2.17302 0.00004 0.00000 0.07358 0.07353 -2.09948 D149 2.04508 -0.00008 0.00000 0.07272 0.07263 2.11771 D150 -0.12387 0.00058 0.00000 0.09159 0.09164 -0.03224 D151 0.00830 0.00020 0.00000 0.07473 0.07478 0.08309 D152 -2.05678 0.00008 0.00000 0.07387 0.07388 -1.98290 D153 2.05745 0.00074 0.00000 0.09273 0.09289 2.15033 D154 -2.84212 0.00013 0.00000 0.01170 0.01139 -2.83072 D155 1.49914 0.00016 0.00000 0.00602 0.00631 1.50546 D156 -0.68218 -0.00002 0.00000 0.00276 0.00277 -0.67942 D157 -0.92417 -0.00044 0.00000 -0.01760 -0.01752 -0.94170 D158 2.27787 -0.00026 0.00000 -0.00264 -0.00257 2.27529 D159 1.15208 -0.00019 0.00000 -0.01216 -0.01222 1.13986 D160 -1.92907 -0.00001 0.00000 0.00279 0.00274 -1.92634 D161 -3.05038 -0.00011 0.00000 -0.01326 -0.01328 -3.06366 D162 0.15166 0.00007 0.00000 0.00169 0.00168 0.15333 D163 -0.33767 0.00039 0.00000 0.03662 0.03665 -0.30102 D164 -2.51599 0.00032 0.00000 0.03709 0.03708 -2.47891 D165 1.72701 0.00061 0.00000 0.04202 0.04199 1.76900 D166 2.01215 -0.00089 0.00000 -0.13851 -0.13823 1.87392 D167 -1.18905 -0.00042 0.00000 -0.09506 -0.09480 -1.28385 D168 -2.18716 -0.00082 0.00000 -0.14364 -0.14392 -2.33108 D169 0.89483 -0.00035 0.00000 -0.10018 -0.10049 0.79434 D170 -0.07893 -0.00110 0.00000 -0.14634 -0.14631 -0.22524 D171 3.00306 -0.00063 0.00000 -0.10289 -0.10288 2.90018 D172 -0.47505 0.00004 0.00000 -0.07518 -0.07477 -0.54982 D173 -2.62026 -0.00088 0.00000 -0.07955 -0.07935 -2.69961 D174 1.65050 -0.00077 0.00000 -0.09180 -0.09166 1.55884 D175 3.12747 -0.00006 0.00000 -0.00312 -0.00311 3.12436 D176 0.15718 0.00039 0.00000 0.02680 0.02679 0.18397 D177 -0.02645 -0.00008 0.00000 -0.00521 -0.00520 -0.03165 D178 -2.99675 0.00037 0.00000 0.02471 0.02470 -2.97204 D179 2.99846 0.00146 0.00000 -0.00277 -0.00279 2.99567 D180 0.73736 -0.00066 0.00000 -0.00840 -0.00839 0.72898 D181 -1.07544 -0.00073 0.00000 -0.01916 -0.01915 -1.09459 D182 0.34827 -0.00088 0.00000 -0.04401 -0.04406 0.30421 D183 -1.89391 -0.00106 0.00000 -0.03780 -0.03779 -1.93170 D184 2.53266 0.00055 0.00000 -0.04571 -0.04567 2.48699 D185 3.06033 0.00082 0.00000 0.00574 0.00573 3.06606 D186 0.83263 0.00043 0.00000 0.00864 0.00866 0.84128 D187 -1.36507 0.00070 0.00000 0.00995 0.00995 -1.35512 D188 2.18779 0.00048 0.00000 0.02396 0.02403 2.21182 D189 -0.05803 -0.00094 0.00000 0.02279 0.02277 -0.03525 D190 -2.31330 -0.00081 0.00000 0.02708 0.02704 -2.28626 D191 -1.99819 0.00135 0.00000 0.02747 0.02745 -1.97074 D192 0.20633 -0.00011 0.00000 0.01180 0.01184 0.21817 D193 2.43495 0.00223 0.00000 0.02034 0.02032 2.45527 D194 2.50667 0.00046 0.00000 0.03340 0.03343 2.54010 D195 -1.60845 0.00280 0.00000 0.04745 0.04744 -1.56102 D196 0.62910 0.00214 0.00000 0.04920 0.04919 0.67829 Item Value Threshold Converged? Maximum Force 0.015420 0.002500 NO RMS Force 0.001305 0.001667 YES Maximum Displacement 1.232290 0.010000 NO RMS Displacement 0.235151 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H28N7O14P2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.327418 4.176927 -1.160614 2 6 0 -6.602047 3.677016 -1.412562 3 6 0 -4.432251 3.407514 -0.433722 4 6 0 -6.029671 1.687950 -0.209920 5 6 0 7.643323 3.004965 -1.807404 6 6 0 5.618386 1.023385 1.497292 7 6 0 2.164996 -1.915157 -0.073000 8 6 0 -3.744904 -2.237086 0.992726 9 6 0 -6.970676 2.413308 -0.924744 10 6 0 6.654473 2.669436 0.645260 11 6 0 7.320083 3.869229 0.310898 12 6 0 6.562351 1.719035 -0.373929 13 6 0 3.627491 -1.921468 -0.448423 14 6 0 -3.452408 -0.803547 1.377783 15 6 0 4.554643 -2.478047 0.645473 16 6 0 -4.222623 -0.260068 2.585131 17 6 0 5.909389 -1.880367 0.211652 18 6 0 -4.136715 1.283688 2.364827 19 6 0 5.515560 -0.560175 -0.495691 20 6 0 -3.817231 1.367524 0.825804 21 6 0 -8.363364 1.927763 -1.278546 22 7 0 7.489521 4.875605 1.195679 23 7 0 -8.810401 0.799028 -0.678856 24 7 0 7.804184 4.014006 -0.936484 25 7 0 7.033107 1.829360 -1.620047 26 7 0 6.058925 2.216223 1.810506 27 7 0 5.895566 0.646018 0.193341 28 7 0 -4.795352 2.194280 0.034549 29 8 0 4.605871 -3.897309 0.652026 30 8 0 -3.635503 -0.737448 3.760183 31 8 0 6.508268 -2.713970 -0.762024 32 8 0 -3.089651 1.790198 3.156170 33 8 0 -0.571017 -0.815648 -2.589024 34 8 0 -2.318912 -4.685710 -1.395075 35 8 0 -9.012944 2.561974 -2.094212 36 8 0 -0.675662 -0.468553 -0.037613 37 8 0 -1.482186 -4.208043 1.039147 38 8 0 4.080168 -0.584917 -0.628769 39 8 0 -3.874867 0.081520 0.308605 40 8 0 1.395235 -1.539484 -1.247084 41 8 0 -3.071147 -2.573249 -0.225529 42 8 0 -0.704072 -2.889971 -1.101042 43 15 0 -0.169803 -1.314407 -1.132324 44 15 0 -1.869047 -3.639913 -0.266490 45 1 0 -5.014362 5.142701 -1.535678 46 1 0 -7.328765 4.230193 -1.995834 47 1 0 -3.420878 3.727704 -0.219587 48 1 0 -6.180129 0.678178 0.143657 49 1 0 8.034373 3.183922 -2.804117 50 1 0 5.080625 0.371915 2.171014 51 1 0 1.855751 -2.917628 0.243051 52 1 0 1.971275 -1.188765 0.721193 53 1 0 -4.815033 -2.384330 0.809281 54 1 0 -3.423674 -2.888029 1.811854 55 1 0 3.773180 -2.517994 -1.360090 56 1 0 -2.378662 -0.673675 1.527498 57 1 0 4.260007 -2.081056 1.626445 58 1 0 -5.283940 -0.557955 2.506254 59 1 0 6.589334 -1.703729 1.055622 60 1 0 -5.085983 1.783812 2.601622 61 1 0 5.991411 -0.519671 -1.479223 62 1 0 -2.838101 1.842932 0.685909 63 1 0 8.017456 5.686298 0.918344 64 1 0 7.167568 4.782264 2.143745 65 1 0 -9.744761 0.494277 -0.910853 66 1 0 -8.351586 0.344035 0.091918 67 1 0 4.279823 -4.230651 1.499608 68 1 0 -3.894189 -0.178077 4.509521 69 1 0 6.397362 -3.627953 -0.442427 70 1 0 -3.191691 2.749534 3.257633 71 1 0 -0.130619 -1.300401 -3.304733 72 1 0 -2.538861 -5.540800 -0.996026 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0900674 0.0275391 0.0236376 724 basis functions, 1392 primitive gaussians, 724 cartesian basis functions 172 alpha electrons 172 beta electrons nuclear repulsion energy 5942.0522646676 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2936.08522690 A.U. after 14 cycles Convg = 0.7662D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009766729 RMS 0.001223858 Step number 12 out of a maximum of 413 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 5.82D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00090 0.00231 0.00249 0.00320 0.00449 Eigenvalues --- 0.00888 0.00952 0.01168 0.01210 0.01300 Eigenvalues --- 0.01333 0.01377 0.01594 0.01849 0.01865 Eigenvalues --- 0.01922 0.01939 0.01971 0.01986 0.02030 Eigenvalues --- 0.02046 0.02054 0.02071 0.02102 0.02165 Eigenvalues --- 0.02193 0.02228 0.02278 0.02353 0.02375 Eigenvalues --- 0.02424 0.02462 0.02691 0.02756 0.02898 Eigenvalues --- 0.02924 0.03022 0.03037 0.03204 0.03313 Eigenvalues --- 0.03358 0.03781 0.03785 0.03935 0.04223 Eigenvalues --- 0.04282 0.04797 0.04887 0.05015 0.05073 Eigenvalues --- 0.05152 0.05245 0.05335 0.05357 0.05413 Eigenvalues --- 0.05431 0.05508 0.05573 0.05576 0.05662 Eigenvalues --- 0.05671 0.05707 0.05748 0.05846 0.05915 Eigenvalues --- 0.06055 0.06247 0.06488 0.06904 0.07939 Eigenvalues --- 0.08182 0.08438 0.08515 0.09790 0.09890 Eigenvalues --- 0.11610 0.11787 0.12928 0.13389 0.13783 Eigenvalues --- 0.13900 0.13989 0.14301 0.14621 0.15231 Eigenvalues --- 0.15449 0.15597 0.15818 0.15893 0.15979 Eigenvalues --- 0.15996 0.15996 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16008 Eigenvalues --- 0.16034 0.16084 0.16174 0.16684 0.16966 Eigenvalues --- 0.17356 0.17553 0.18974 0.19053 0.19571 Eigenvalues --- 0.19684 0.21300 0.21773 0.21930 0.22016 Eigenvalues --- 0.22120 0.22223 0.22848 0.23426 0.23512 Eigenvalues --- 0.23613 0.23732 0.24631 0.24883 0.24971 Eigenvalues --- 0.24985 0.24995 0.25000 0.25006 0.25009 Eigenvalues --- 0.25087 0.25407 0.25603 0.25930 0.26089 Eigenvalues --- 0.27539 0.27691 0.28026 0.28035 0.28283 Eigenvalues --- 0.28308 0.33843 0.33850 0.34000 0.34101 Eigenvalues --- 0.34178 0.34210 0.34222 0.34229 0.34248 Eigenvalues --- 0.34319 0.34333 0.34924 0.36134 0.37416 Eigenvalues --- 0.38232 0.38364 0.38840 0.39755 0.39892 Eigenvalues --- 0.40302 0.40968 0.41278 0.41429 0.41484 Eigenvalues --- 0.41607 0.43242 0.43342 0.43637 0.43698 Eigenvalues --- 0.43766 0.43917 0.44144 0.44490 0.44745 Eigenvalues --- 0.45183 0.46555 0.48928 0.49491 0.50111 Eigenvalues --- 0.50376 0.50990 0.51174 0.51369 0.51418 Eigenvalues --- 0.51544 0.51919 0.53096 0.53474 0.55731 Eigenvalues --- 0.55895 0.56603 0.58301 0.60949 0.61068 Eigenvalues --- 0.61272 0.63049 0.64738 0.67890 0.73224 Eigenvalues --- 0.76897 0.80218 0.92917 0.93949 0.94768 Eigenvalues --- 0.96485 0.99165 0.99821 1.00301 1.02178 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.214 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.47325 -0.47325 Cosine: 0.973 > 0.970 Length: 1.035 GDIIS step was calculated using 2 of the last 12 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.306 Iteration 1 RMS(Cart)= 0.46643033 RMS(Int)= 0.01170938 Iteration 2 RMS(Cart)= 0.05970650 RMS(Int)= 0.00039085 Iteration 3 RMS(Cart)= 0.00091902 RMS(Int)= 0.00034601 Iteration 4 RMS(Cart)= 0.00000043 RMS(Int)= 0.00034601 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63077 0.00009 0.00014 0.00053 0.00063 2.63140 R2 2.61964 -0.00056 -0.00039 -0.00074 -0.00114 2.61850 R3 2.04527 0.00126 0.00011 0.00010 0.00022 2.04549 R4 2.65290 -0.00039 -0.00022 -0.00061 -0.00086 2.65204 R5 2.04783 0.00124 0.00003 -0.00015 -0.00012 2.04771 R6 2.55152 0.00095 0.00021 0.00038 0.00063 2.55215 R7 2.04514 0.00109 0.00014 0.00024 0.00037 2.04552 R8 2.62026 -0.00027 0.00022 0.00058 0.00081 2.62106 R9 2.56312 -0.00064 0.00010 0.00031 0.00045 2.56357 R10 2.04169 0.00117 -0.00026 -0.00059 -0.00085 2.04084 R11 2.53712 -0.00033 -0.00008 -0.00012 -0.00020 2.53693 R12 2.52794 -0.00018 -0.00004 -0.00003 -0.00006 2.52787 R13 2.05136 0.00152 0.00006 -0.00008 -0.00001 2.05135 R14 2.47478 -0.00085 -0.00015 -0.00044 -0.00060 2.47417 R15 2.61816 0.00085 0.00010 -0.00010 0.00001 2.61817 R16 2.04187 0.00121 -0.00000 -0.00003 -0.00004 2.04183 R17 2.85334 -0.00029 0.00032 0.00035 0.00066 2.85401 R18 2.74637 0.00114 -0.00157 -0.00322 -0.00479 2.74158 R19 2.07049 -0.00004 0.00012 0.00004 0.00016 2.07066 R20 2.06656 0.00013 0.00003 -0.00005 -0.00002 2.06654 R21 2.85896 -0.00067 -0.00113 -0.00257 -0.00369 2.85527 R22 2.70640 0.00065 -0.00046 -0.00168 -0.00213 2.70427 R23 2.07053 0.00005 0.00010 -0.00041 -0.00031 2.07022 R24 2.06827 -0.00017 0.00010 -0.00022 -0.00012 2.06815 R25 2.86623 0.00214 -0.00193 -0.00710 -0.00902 2.85720 R26 2.66869 0.00007 -0.00002 0.00006 0.00004 2.66873 R27 2.63919 -0.00005 0.00012 0.00022 0.00033 2.63952 R28 2.61703 0.00122 -0.00016 -0.00044 -0.00062 2.61641 R29 2.55242 0.00152 0.00028 0.00080 0.00108 2.55350 R30 2.54326 -0.00025 -0.00007 -0.00025 -0.00032 2.54294 R31 2.52587 -0.00032 0.00007 0.00025 0.00032 2.52620 R32 2.61696 0.00113 0.00018 0.00062 0.00081 2.61777 R33 2.90674 -0.00020 0.00028 -0.00049 -0.00008 2.90666 R34 2.68834 -0.00034 0.00012 0.00098 0.00118 2.68952 R35 2.07716 0.00016 -0.00022 -0.00108 -0.00130 2.07586 R36 2.89461 0.00039 -0.00017 0.00063 0.00117 2.89577 R37 2.74170 0.00006 -0.00014 -0.00124 -0.00113 2.74057 R38 2.06336 0.00156 -0.00017 -0.00005 -0.00022 2.06314 R39 2.91579 0.00057 0.00059 -0.00351 -0.00288 2.91291 R40 2.68379 0.00008 -0.00003 0.00069 0.00065 2.68444 R41 2.07588 -0.00003 0.00021 0.00036 0.00057 2.07645 R42 2.95130 0.00102 0.00094 0.00711 0.00818 2.95949 R43 2.64112 -0.00116 -0.00006 0.00062 0.00056 2.64168 R44 2.08843 -0.00024 -0.00062 -0.00250 -0.00313 2.08530 R45 2.92654 0.00043 -0.00179 -0.00667 -0.00860 2.91794 R46 2.67354 -0.00138 -0.00077 0.00014 -0.00063 2.67291 R47 2.07510 0.00024 0.00026 0.00041 0.00067 2.07577 R48 2.97456 -0.00018 0.00128 0.00644 0.00706 2.98161 R49 2.65849 -0.00079 -0.00035 -0.00040 -0.00075 2.65774 R50 2.07638 0.00020 -0.00013 -0.00046 -0.00059 2.07580 R51 2.72152 0.00064 0.00115 0.00474 0.00589 2.72741 R52 2.72453 -0.00079 -0.00071 0.00007 -0.00075 2.72378 R53 2.06613 -0.00003 0.00008 -0.00067 -0.00058 2.06554 R54 2.84486 -0.00111 -0.00267 -0.01380 -0.01647 2.82839 R55 2.62163 0.00069 0.00130 0.00173 0.00259 2.62422 R56 2.07378 -0.00013 0.00010 0.00053 0.00064 2.07442 R57 2.55883 0.00303 0.00029 0.00093 0.00122 2.56005 R58 2.30631 -0.00046 0.00013 0.00056 0.00069 2.30700 R59 1.90183 0.00198 0.00006 0.00001 0.00007 1.90190 R60 1.90028 0.00197 0.00006 -0.00005 0.00000 1.90028 R61 1.90827 0.00226 0.00004 -0.00011 -0.00007 1.90820 R62 1.90068 0.00206 0.00011 0.00028 0.00039 1.90107 R63 1.82808 -0.00019 0.00016 0.00006 0.00023 1.82830 R64 1.83345 -0.00016 -0.00005 -0.00002 -0.00007 1.83338 R65 1.84169 -0.00016 -0.00066 -0.00125 -0.00191 1.83978 R66 1.83316 -0.00026 -0.00004 -0.00032 -0.00036 1.83280 R67 3.00681 0.00260 -0.00311 -0.01210 -0.01521 2.99160 R68 1.83330 0.00290 -0.00060 -0.00187 -0.00246 1.83084 R69 3.02933 0.00220 -0.00310 -0.01219 -0.01528 3.01404 R70 1.83098 0.00315 -0.00044 -0.00130 -0.00174 1.82925 R71 2.78358 0.00291 0.00004 0.00237 0.00241 2.78599 R72 2.78830 0.00059 -0.00028 -0.00022 -0.00051 2.78780 R73 2.99578 0.00327 -0.00197 -0.00845 -0.01041 2.98537 R74 3.03799 0.00061 -0.00377 -0.01567 -0.01943 3.01856 R75 3.14446 -0.00977 -0.00492 -0.01628 -0.02121 3.12326 R76 3.05649 -0.00176 -0.00188 -0.00421 -0.00609 3.05040 A1 2.07925 -0.00004 0.00009 0.00019 0.00029 2.07954 A2 2.12063 0.00005 -0.00005 -0.00014 -0.00020 2.12043 A3 2.08311 -0.00001 -0.00004 -0.00013 -0.00017 2.08294 A4 2.09529 -0.00013 -0.00015 -0.00049 -0.00067 2.09462 A5 2.12717 0.00040 0.00033 0.00056 0.00090 2.12806 A6 2.06059 -0.00027 -0.00018 -0.00012 -0.00029 2.06031 A7 2.10241 -0.00013 -0.00004 -0.00060 -0.00057 2.10184 A8 2.14480 0.00053 0.00087 0.00204 0.00287 2.14767 A9 2.03592 -0.00040 -0.00083 -0.00148 -0.00235 2.03357 A10 2.11207 -0.00038 -0.00051 -0.00237 -0.00282 2.10925 A11 2.16896 0.00074 0.00094 0.00596 0.00681 2.17577 A12 2.00054 -0.00037 -0.00052 -0.00424 -0.00484 1.99570 A13 2.24501 0.00081 0.00007 -0.00028 -0.00023 2.24478 A14 2.01368 -0.00040 -0.00010 0.00011 -0.00003 2.01365 A15 2.02395 -0.00034 -0.00005 0.00035 0.00026 2.02421 A16 1.98875 0.00026 -0.00006 0.00041 0.00035 1.98909 A17 2.17422 0.00026 0.00027 -0.00040 -0.00015 2.17408 A18 2.12020 -0.00052 -0.00019 0.00001 -0.00019 2.12001 A19 1.88939 0.00029 0.00025 0.00140 0.00165 1.89104 A20 1.91907 -0.00001 0.00011 -0.00052 -0.00041 1.91866 A21 1.93363 -0.00022 -0.00023 -0.00104 -0.00127 1.93236 A22 1.89658 -0.00012 0.00012 -0.00011 0.00001 1.89659 A23 1.89776 0.00007 0.00036 0.00085 0.00121 1.89897 A24 1.92650 -0.00000 -0.00060 -0.00050 -0.00110 1.92540 A25 1.92619 -0.00731 0.00280 0.00195 0.00474 1.93093 A26 1.93775 0.00257 -0.00134 0.00259 0.00126 1.93902 A27 1.89265 0.00073 -0.00005 0.00044 0.00035 1.89300 A28 1.86034 0.00238 -0.00123 -0.00824 -0.00945 1.85089 A29 1.93794 0.00230 0.00049 0.00399 0.00445 1.94239 A30 1.90926 -0.00059 -0.00069 -0.00075 -0.00143 1.90782 A31 2.06217 0.00051 0.00039 0.00162 0.00202 2.06419 A32 2.03556 -0.00003 0.00027 0.00256 0.00280 2.03837 A33 2.18454 -0.00048 -0.00069 -0.00451 -0.00522 2.17932 A34 2.02245 -0.00031 -0.00027 -0.00064 -0.00092 2.02153 A35 2.31848 0.00005 0.00027 0.00103 0.00130 2.31977 A36 1.94224 0.00026 0.00000 -0.00039 -0.00040 1.94184 A37 2.13773 -0.00012 -0.00011 -0.00004 -0.00015 2.13758 A38 2.07188 0.00010 0.00012 0.00022 0.00033 2.07221 A39 2.07358 0.00002 -0.00001 -0.00017 -0.00018 2.07340 A40 2.21548 0.00055 0.00027 0.00050 0.00076 2.21624 A41 1.83393 -0.00038 -0.00009 0.00033 0.00025 1.83418 A42 2.23372 -0.00017 -0.00017 -0.00085 -0.00103 2.23269 A43 1.99162 -0.00007 -0.00135 -0.00483 -0.00601 1.98561 A44 1.91325 -0.00002 0.00021 0.00131 0.00167 1.91492 A45 1.91439 0.00006 0.00023 -0.00027 -0.00011 1.91428 A46 1.81142 -0.00003 0.00147 0.00533 0.00653 1.81795 A47 1.88975 -0.00005 -0.00017 -0.00119 -0.00141 1.88835 A48 1.94180 0.00012 -0.00035 -0.00014 -0.00047 1.94133 A49 2.02594 0.00133 0.00083 0.01005 0.01161 2.03755 A50 1.91153 -0.00048 0.00050 0.00014 0.00103 1.91256 A51 1.91530 -0.00041 0.00101 0.00292 0.00377 1.91907 A52 1.79056 0.00000 -0.00027 -0.00290 -0.00409 1.78647 A53 1.92218 -0.00058 -0.00183 -0.00493 -0.00706 1.91512 A54 1.89107 0.00011 -0.00037 -0.00678 -0.00705 1.88402 A55 1.76106 0.00010 -0.00066 -0.00468 -0.00565 1.75541 A56 1.96777 0.00011 -0.00162 -0.01077 -0.01220 1.95557 A57 1.92052 -0.00008 0.00090 0.00323 0.00416 1.92468 A58 1.93556 -0.00024 0.00217 0.00923 0.01149 1.94705 A59 1.92472 -0.00002 0.00057 0.00373 0.00434 1.92907 A60 1.94626 0.00012 -0.00122 -0.00074 -0.00210 1.94417 A61 1.78429 -0.00008 -0.00053 0.00170 -0.00026 1.78402 A62 1.90738 0.00009 -0.00009 0.00139 0.00184 1.90923 A63 1.90815 -0.00007 0.00036 0.00179 0.00246 1.91062 A64 2.01875 0.00001 -0.00086 -0.00444 -0.00481 2.01394 A65 1.88514 -0.00006 -0.00001 -0.00191 -0.00163 1.88351 A66 1.95127 0.00010 0.00105 0.00173 0.00247 1.95375 A67 1.80837 -0.00054 0.00095 0.00013 0.00045 1.80882 A68 1.91445 -0.00003 0.00112 -0.00756 -0.00630 1.90815 A69 1.97130 -0.00015 -0.00131 0.00362 0.00247 1.97377 A70 1.87087 0.00047 -0.00243 -0.00729 -0.00960 1.86128 A71 1.95129 0.00020 0.00008 0.00600 0.00630 1.95760 A72 1.94080 0.00004 0.00147 0.00407 0.00544 1.94624 A73 1.77392 0.00005 -0.00006 -0.00132 -0.00395 1.76997 A74 1.89387 -0.00012 0.00021 0.00498 0.00597 1.89984 A75 1.95195 0.00007 -0.00078 -0.00694 -0.00700 1.94496 A76 1.96032 -0.00017 0.00134 0.01057 0.01264 1.97296 A77 1.94101 -0.00014 -0.00001 -0.00547 -0.00484 1.93617 A78 1.93682 0.00028 -0.00062 -0.00159 -0.00272 1.93410 A79 2.01347 0.00048 -0.00072 -0.00310 -0.00357 2.00989 A80 1.85533 0.00022 0.00044 0.00030 0.00009 1.85542 A81 1.90898 -0.00030 0.00046 0.00444 0.00501 1.91399 A82 1.89783 -0.00054 0.00091 0.00262 0.00381 1.90164 A83 1.85930 -0.00007 -0.00100 -0.00365 -0.00477 1.85453 A84 1.92933 0.00021 -0.00007 -0.00054 -0.00045 1.92888 A85 1.99465 0.00006 0.00103 -0.00266 -0.00039 1.99425 A86 1.88252 -0.00004 -0.00133 -0.01144 -0.01536 1.86717 A87 1.90584 0.00004 -0.00055 0.00018 -0.00021 1.90562 A88 1.86099 0.00010 0.00033 0.00465 0.00590 1.86690 A89 1.84917 0.00010 0.00186 0.01263 0.01402 1.86318 A90 1.97265 -0.00026 -0.00127 -0.00308 -0.00374 1.96891 A91 2.05633 -0.00080 -0.00008 -0.00139 -0.00148 2.05485 A92 2.06947 -0.00009 0.00051 0.00247 0.00298 2.07245 A93 2.15730 0.00089 -0.00043 -0.00113 -0.00156 2.15573 A94 2.07771 -0.00003 -0.00011 -0.00111 -0.00144 2.07627 A95 2.10397 -0.00011 -0.00023 -0.00114 -0.00160 2.10237 A96 2.09732 0.00010 0.00003 -0.00063 -0.00083 2.09649 A97 2.04350 -0.00022 -0.00058 -0.00219 -0.00308 2.04042 A98 2.17230 0.00025 -0.00008 -0.00386 -0.00424 2.16806 A99 2.05062 -0.00010 -0.00001 -0.00075 -0.00107 2.04955 A100 2.06836 -0.00038 0.00002 0.00038 0.00041 2.06877 A101 1.94310 -0.00076 -0.00022 -0.00016 -0.00036 1.94274 A102 1.81471 -0.00007 0.00016 0.00031 0.00046 1.81518 A103 1.84503 -0.00007 -0.00001 -0.00068 -0.00071 1.84432 A104 2.24673 -0.00017 0.00026 0.00222 0.00242 2.24915 A105 2.18955 0.00024 -0.00035 -0.00244 -0.00285 2.18669 A106 2.11490 0.00017 0.00025 0.00171 0.00181 2.11672 A107 2.09558 -0.00168 -0.00146 0.00286 0.00107 2.09666 A108 2.07259 0.00152 0.00142 -0.00410 -0.00301 2.06957 A109 1.91372 0.00024 -0.00188 -0.00441 -0.00629 1.90743 A110 1.91815 0.00027 0.00004 -0.00221 -0.00217 1.91598 A111 1.85325 0.00056 0.00139 0.00244 0.00383 1.85708 A112 1.91410 0.00060 0.00034 0.00042 0.00076 1.91486 A113 1.98702 0.00024 0.00115 0.00696 0.00811 1.99513 A114 1.92782 0.00063 0.00042 0.00016 0.00058 1.92840 A115 1.89781 0.00026 0.00088 0.00784 0.00771 1.90552 A116 1.85319 0.00009 -0.00296 -0.02520 -0.03124 1.82195 A117 2.09567 0.00085 0.00157 0.00449 0.00607 2.10174 A118 2.12844 0.00044 -0.00038 0.00495 0.00457 2.13301 A119 2.31855 -0.00838 0.00796 0.02916 0.03712 2.35567 A120 1.99741 0.00026 -0.00116 -0.00405 -0.00522 1.99219 A121 1.79996 -0.00163 0.00060 0.00329 0.00386 1.80383 A122 1.80601 0.00095 0.00008 0.00339 0.00344 1.80946 A123 2.06503 0.00240 0.00087 -0.00236 -0.00148 2.06355 A124 2.00368 -0.00223 -0.00134 -0.00368 -0.00503 1.99865 A125 1.75575 0.00015 0.00127 0.00549 0.00674 1.76249 A126 2.03237 -0.00031 0.00179 0.00667 0.00849 2.04086 A127 1.81414 0.00378 -0.00268 -0.01255 -0.01523 1.79891 A128 1.71263 0.00234 0.00075 0.01009 0.01088 1.72350 A129 2.01416 0.00095 0.00003 0.00580 0.00585 2.02001 A130 2.03338 0.00186 -0.00137 -0.01379 -0.01517 2.01820 A131 1.81737 -0.00902 0.00143 0.00393 0.00540 1.82277 D1 0.00795 -0.00004 0.00030 0.00225 0.00255 0.01050 D2 -3.11560 0.00002 0.00051 0.00571 0.00623 -3.10936 D3 3.12825 -0.00004 0.00006 -0.00163 -0.00158 3.12666 D4 0.00470 0.00002 0.00026 0.00183 0.00211 0.00680 D5 -0.01054 0.00001 0.00002 -0.00081 -0.00079 -0.01133 D6 3.11986 -0.00010 -0.00062 -0.00492 -0.00554 3.11432 D7 -3.13129 0.00001 0.00026 0.00298 0.00325 -3.12805 D8 -0.00090 -0.00010 -0.00038 -0.00113 -0.00151 -0.00241 D9 -0.01344 0.00006 0.00004 -0.00080 -0.00075 -0.01419 D10 -3.11166 0.00008 0.00091 0.00719 0.00815 -3.10351 D11 3.11079 0.00001 -0.00016 -0.00412 -0.00429 3.10650 D12 0.01257 0.00004 0.00072 0.00387 0.00461 0.01718 D13 0.01916 0.00000 -0.00071 -0.00213 -0.00284 0.01632 D14 -3.13900 0.00008 0.00578 0.03170 0.03752 -3.10148 D15 -3.11191 0.00009 -0.00011 0.00171 0.00158 -3.11034 D16 0.01311 0.00017 0.00638 0.03554 0.04194 0.05505 D17 0.02190 -0.00005 -0.00073 -0.00218 -0.00290 0.01900 D18 3.11606 -0.00007 -0.00166 -0.01070 -0.01235 3.10371 D19 -3.05539 0.00004 0.00135 0.01113 0.01253 -3.04286 D20 0.03877 0.00003 0.00042 0.00261 0.00308 0.04186 D21 -0.02514 0.00003 0.00108 0.00369 0.00477 -0.02037 D22 3.13281 -0.00002 -0.00523 -0.02976 -0.03502 3.09779 D23 3.05800 -0.00002 -0.00077 -0.00805 -0.00875 3.04925 D24 -0.06724 -0.00007 -0.00708 -0.04151 -0.04854 -0.11578 D25 0.01585 -0.00095 0.00220 -0.00259 -0.00038 0.01547 D26 3.12007 0.00134 -0.00404 0.00351 -0.00053 3.11954 D27 -0.01294 0.00095 -0.00227 0.00326 0.00100 -0.01194 D28 -3.11697 -0.00135 0.00401 -0.00286 0.00115 -3.11582 D29 0.01021 -0.00016 0.00233 0.00083 0.00316 0.01337 D30 -3.12642 -0.00007 0.00084 -0.00259 -0.00174 -3.12816 D31 -0.01497 0.00003 -0.00141 -0.00179 -0.00319 -0.01817 D32 -3.09278 0.00006 0.00044 0.01362 0.01410 -3.07868 D33 3.12183 -0.00005 0.00004 0.00151 0.00154 3.12337 D34 0.04402 -0.00002 0.00189 0.01692 0.01883 0.06285 D35 -3.01024 0.00003 0.00095 0.01257 0.01346 -2.99678 D36 1.25018 0.00013 -0.00020 0.00796 0.00784 1.25801 D37 -0.88672 -0.00004 -0.00005 0.00746 0.00740 -0.87932 D38 -0.94074 0.00006 0.00132 0.01297 0.01422 -0.92652 D39 -2.96351 0.00015 0.00016 0.00836 0.00860 -2.95491 D40 1.18278 -0.00001 0.00032 0.00785 0.00816 1.19094 D41 1.19354 -0.00010 0.00049 0.01128 0.01171 1.20525 D42 -0.82923 -0.00000 -0.00067 0.00668 0.00609 -0.82314 D43 -2.96612 -0.00017 -0.00051 0.00617 0.00565 -2.96047 D44 -3.04290 0.00034 0.00336 0.02309 0.02645 -3.01646 D45 1.15655 0.00025 0.00301 0.02297 0.02599 1.18254 D46 -0.94099 0.00028 0.00345 0.02315 0.02660 -0.91439 D47 3.03576 0.00051 -0.00465 -0.05720 -0.06203 2.97373 D48 1.01931 0.00001 -0.00518 -0.05989 -0.06486 0.95445 D49 -1.05454 0.00041 -0.00563 -0.05346 -0.05914 -1.11368 D50 0.97688 0.00057 -0.00408 -0.04983 -0.05408 0.92280 D51 -1.03956 0.00007 -0.00461 -0.05252 -0.05692 -1.09647 D52 -3.11341 0.00047 -0.00506 -0.04609 -0.05119 3.11858 D53 -1.12114 -0.00074 -0.00238 -0.05076 -0.05331 -1.17445 D54 -3.13758 -0.00123 -0.00290 -0.05346 -0.05614 3.08946 D55 1.07175 -0.00083 -0.00336 -0.04703 -0.05042 1.02133 D56 1.96630 -0.00316 -0.01274 -0.17272 -0.18544 1.78086 D57 -2.21104 -0.00274 -0.01350 -0.17350 -0.18700 -2.39804 D58 -0.13300 -0.00074 -0.01481 -0.17717 -0.19200 -0.32499 D59 -2.99197 0.00017 0.00285 0.02747 0.03033 -2.96164 D60 0.16330 0.00023 0.00315 0.03119 0.03435 0.19764 D61 0.19640 0.00017 0.00377 0.03590 0.03966 0.23606 D62 -2.93152 0.00023 0.00406 0.03962 0.04368 -2.88783 D63 -3.13702 0.00002 0.00056 -0.00034 0.00021 -3.13681 D64 0.00386 0.00021 -0.00012 0.00175 0.00163 0.00549 D65 -0.00223 0.00004 -0.00044 -0.00254 -0.00299 -0.00521 D66 3.13866 0.00024 -0.00112 -0.00045 -0.00157 3.13708 D67 -0.00188 -0.00017 -0.00010 -0.00094 -0.00104 -0.00291 D68 3.12900 -0.00019 0.00084 -0.00325 -0.00241 3.12659 D69 -3.13812 -0.00019 0.00069 0.00078 0.00147 -3.13665 D70 -0.00724 -0.00021 0.00162 -0.00153 0.00009 -0.00715 D71 -3.13655 0.00020 -0.00145 0.00259 0.00115 -3.13541 D72 -0.00153 0.00023 -0.00241 0.00047 -0.00194 -0.00347 D73 3.08129 0.00003 -0.00253 -0.01665 -0.01917 3.06211 D74 0.03768 0.00053 0.00169 0.01701 0.01869 0.05637 D75 -0.05960 -0.00016 -0.00186 -0.01874 -0.02059 -0.08018 D76 -3.10321 0.00033 0.00237 0.01492 0.01728 -3.08593 D77 -0.00995 0.00028 -0.00079 -0.00024 -0.00103 -0.01098 D78 3.13096 0.00046 -0.00144 0.00177 0.00033 3.13129 D79 0.00559 -0.00036 0.00115 -0.00135 -0.00021 0.00538 D80 -3.12288 -0.00033 -0.00000 0.00147 0.00146 -3.12142 D81 0.01257 0.00011 -0.00019 0.00189 0.00170 0.01427 D82 3.09308 0.00006 -0.00193 -0.01265 -0.01454 3.07853 D83 -3.13989 0.00009 0.00077 -0.00044 0.00032 -3.13957 D84 -0.05938 0.00004 -0.00098 -0.01498 -0.01592 -0.07530 D85 -2.79003 0.00007 0.00272 0.00132 0.00412 -2.78591 D86 1.42778 0.00024 0.00128 -0.00199 -0.00070 1.42708 D87 -0.75702 0.00007 0.00340 0.00449 0.00785 -0.74916 D88 -0.70871 -0.00002 0.00322 0.00382 0.00719 -0.70153 D89 -2.77408 0.00015 0.00178 0.00051 0.00236 -2.77172 D90 1.32430 -0.00002 0.00389 0.00698 0.01092 1.33522 D91 1.35610 0.00008 0.00348 0.00582 0.00932 1.36542 D92 -0.70927 0.00025 0.00204 0.00251 0.00449 -0.70477 D93 -2.89407 0.00008 0.00415 0.00898 0.01305 -2.88102 D94 2.77713 -0.00015 -0.00565 -0.04414 -0.04985 2.72728 D95 0.64295 -0.00003 -0.00500 -0.04218 -0.04739 0.59556 D96 -1.38557 -0.00001 -0.00545 -0.04368 -0.04916 -1.43473 D97 -2.77101 0.00008 -0.00249 0.00779 0.00537 -2.76564 D98 1.36454 0.00008 -0.00114 0.01133 0.01023 1.37476 D99 -0.77631 -0.00005 -0.00261 0.00715 0.00438 -0.77193 D100 -0.68750 0.00020 -0.00162 0.01131 0.01002 -0.67748 D101 -2.83514 0.00020 -0.00027 0.01486 0.01487 -2.82027 D102 1.30720 0.00007 -0.00174 0.01068 0.00902 1.31622 D103 1.32278 0.00009 -0.00296 0.00001 -0.00298 1.31980 D104 -0.82486 0.00008 -0.00161 0.00356 0.00187 -0.82299 D105 -2.96571 -0.00005 -0.00308 -0.00062 -0.00398 -2.96968 D106 2.94733 0.00139 0.00903 0.07392 0.08251 3.02984 D107 0.78564 0.00007 0.00796 0.06370 0.07070 0.85634 D108 -1.24708 0.00068 0.01032 0.07349 0.08347 -1.16361 D109 0.51396 0.00004 0.00007 0.03386 0.03385 0.54780 D110 -1.47894 -0.00022 0.00190 0.04536 0.04723 -1.43171 D111 2.62865 -0.00015 0.00008 0.04317 0.04313 2.67179 D112 2.60259 0.00011 -0.00120 0.02288 0.02161 2.62420 D113 0.60969 -0.00015 0.00063 0.03438 0.03500 0.64469 D114 -1.56590 -0.00008 -0.00119 0.03219 0.03090 -1.53500 D115 -1.51595 0.00008 -0.00084 0.03107 0.03027 -1.48568 D116 2.77434 -0.00018 0.00099 0.04257 0.04365 2.81799 D117 0.59875 -0.00011 -0.00084 0.04038 0.03955 0.63830 D118 -2.06847 -0.00068 -0.01225 -0.14199 -0.15442 -2.22289 D119 2.25457 -0.00072 -0.01183 -0.13555 -0.14724 2.10733 D120 0.10227 -0.00061 -0.01327 -0.14651 -0.15975 -0.05748 D121 0.35787 -0.00031 -0.00485 -0.07409 -0.07895 0.27892 D122 -1.71111 -0.00009 -0.00642 -0.08750 -0.09385 -1.80496 D123 2.42991 -0.00041 -0.00526 -0.08439 -0.08993 2.33997 D124 2.42830 -0.00025 -0.00577 -0.07352 -0.07931 2.34898 D125 0.35932 -0.00003 -0.00734 -0.08693 -0.09421 0.26511 D126 -1.78285 -0.00035 -0.00618 -0.08382 -0.09030 -1.87315 D127 -1.65368 -0.00016 -0.00501 -0.07613 -0.08095 -1.73464 D128 2.56053 0.00005 -0.00658 -0.08954 -0.09585 2.46468 D129 0.41836 -0.00027 -0.00542 -0.08643 -0.09194 0.32642 D130 2.79576 -0.00070 -0.01047 -0.09481 -0.10586 2.68990 D131 0.79463 -0.00066 -0.00921 -0.09524 -0.10389 0.69074 D132 -1.37255 -0.00067 -0.00940 -0.09049 -0.09988 -1.47243 D133 1.94469 -0.00034 -0.00225 -0.05809 -0.06035 1.88434 D134 -0.16016 -0.00012 -0.00327 -0.05971 -0.06304 -0.22320 D135 -2.24353 -0.00033 -0.00369 -0.06161 -0.06523 -2.30876 D136 -2.31453 -0.00043 -0.00155 -0.06962 -0.07122 -2.38575 D137 1.86379 -0.00020 -0.00258 -0.07124 -0.07390 1.78989 D138 -0.21957 -0.00041 -0.00299 -0.07314 -0.07610 -0.29567 D139 -0.18342 0.00006 -0.00130 -0.06573 -0.06701 -0.25043 D140 -2.28828 0.00029 -0.00233 -0.06735 -0.06969 -2.35797 D141 1.91154 0.00008 -0.00274 -0.06925 -0.07189 1.83965 D142 -0.76977 -0.00009 -0.00871 -0.04559 -0.05455 -0.82431 D143 -2.72214 0.00031 -0.00913 -0.03842 -0.04730 -2.76944 D144 1.42339 -0.00027 -0.00854 -0.04354 -0.05209 1.37130 D145 2.16293 0.00043 0.00989 0.11272 0.12260 2.28553 D146 0.09694 0.00029 0.00976 0.11637 0.12591 0.22285 D147 -2.05301 0.00062 0.01251 0.12719 0.14005 -1.91296 D148 -2.09948 0.00025 0.01066 0.12229 0.13278 -1.96670 D149 2.11771 0.00011 0.01053 0.12594 0.13609 2.25380 D150 -0.03224 0.00044 0.01328 0.13677 0.15023 0.11799 D151 0.08309 0.00039 0.01084 0.12401 0.13506 0.21814 D152 -1.98290 0.00025 0.01071 0.12765 0.13837 -1.84454 D153 2.15033 0.00057 0.01347 0.13848 0.15250 2.30284 D154 -2.83072 0.00013 0.00165 0.02567 0.02625 -2.80447 D155 1.50546 0.00022 0.00092 0.01887 0.02083 1.52629 D156 -0.67942 0.00032 0.00040 0.01932 0.01974 -0.65968 D157 -0.94170 -0.00027 -0.00254 0.01339 0.01109 -0.93061 D158 2.27529 -0.00023 -0.00037 0.03150 0.03136 2.30666 D159 1.13986 -0.00007 -0.00177 0.01367 0.01165 1.15151 D160 -1.92634 -0.00002 0.00040 0.03178 0.03193 -1.89441 D161 -3.06366 -0.00015 -0.00192 0.01239 0.01048 -3.05318 D162 0.15333 -0.00010 0.00024 0.03050 0.03075 0.18408 D163 -0.30102 0.00014 0.00531 0.06426 0.06965 -0.23137 D164 -2.47891 -0.00026 0.00538 0.06628 0.07166 -2.40725 D165 1.76900 0.00002 0.00609 0.06946 0.07545 1.84445 D166 1.87392 -0.00058 -0.02004 -0.20478 -0.22393 1.64999 D167 -1.28385 -0.00052 -0.01374 -0.17171 -0.18460 -1.46845 D168 -2.33108 -0.00052 -0.02086 -0.21744 -0.23929 -2.57036 D169 0.79434 -0.00046 -0.01457 -0.18437 -0.19996 0.59438 D170 -0.22524 -0.00073 -0.02121 -0.21213 -0.23319 -0.45843 D171 2.90018 -0.00066 -0.01491 -0.17907 -0.19386 2.70632 D172 -0.54982 -0.00027 -0.01084 -0.11245 -0.12227 -0.67209 D173 -2.69961 -0.00038 -0.01150 -0.10548 -0.11651 -2.81612 D174 1.55884 -0.00041 -0.01329 -0.12201 -0.13519 1.42365 D175 3.12436 -0.00004 -0.00045 -0.00339 -0.00382 3.12054 D176 0.18397 0.00037 0.00388 0.03701 0.04086 0.22483 D177 -0.03165 -0.00011 -0.00075 -0.00729 -0.00801 -0.03966 D178 -2.97204 0.00030 0.00358 0.03312 0.03667 -2.93537 D179 2.99567 0.00134 -0.00040 -0.02602 -0.02643 2.96924 D180 0.72898 -0.00066 -0.00122 -0.02278 -0.02398 0.70499 D181 -1.09459 -0.00061 -0.00278 -0.03070 -0.03348 -1.12807 D182 0.30421 -0.00030 -0.00639 -0.08285 -0.08928 0.21493 D183 -1.93170 -0.00446 -0.00548 -0.08485 -0.09035 -2.02205 D184 2.48699 0.00349 -0.00662 -0.08923 -0.09578 2.39121 D185 3.06606 0.00069 0.00083 -0.01774 -0.01693 3.04914 D186 0.84128 0.00004 0.00125 -0.01347 -0.01221 0.82907 D187 -1.35512 0.00131 0.00144 -0.01163 -0.01018 -1.36530 D188 2.21182 0.00266 0.00348 0.09696 0.10047 2.31228 D189 -0.03525 -0.00066 0.00330 0.09431 0.09760 0.06235 D190 -2.28626 0.00356 0.00392 0.10512 0.10901 -2.17725 D191 -1.97074 -0.00040 0.00398 -0.01951 -0.01552 -1.98626 D192 0.21817 -0.00075 0.00172 -0.02443 -0.02271 0.19546 D193 2.45527 0.00103 0.00295 -0.02557 -0.02265 2.43262 D194 2.54010 0.00046 0.00485 -0.00315 0.00175 2.54185 D195 -1.56102 0.00271 0.00688 0.00501 0.01186 -1.54916 D196 0.67829 -0.00223 0.00713 0.00613 0.01325 0.69154 Item Value Threshold Converged? Maximum Force 0.009767 0.002500 NO RMS Force 0.001224 0.001667 YES Maximum Displacement 2.486121 0.010000 NO RMS Displacement 0.499582 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H28N7O14P2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.065170 4.427646 -0.724682 2 6 0 -5.329107 4.174939 -1.251553 3 6 0 -3.422152 3.432499 -0.006188 4 6 0 -5.247593 1.970577 -0.318133 5 6 0 7.144460 3.124992 -1.678260 6 6 0 5.245739 0.810894 1.481878 7 6 0 1.874181 -2.043622 -0.188569 8 6 0 -3.918440 -2.363095 1.131227 9 6 0 -5.941099 2.929620 -1.041373 10 6 0 6.194147 2.563530 0.748951 11 6 0 6.800207 3.814572 0.500003 12 6 0 6.138810 1.687290 -0.337384 13 6 0 3.323506 -2.024095 -0.612842 14 6 0 -3.416910 -0.995480 1.532529 15 6 0 4.285476 -2.600135 0.440092 16 6 0 -4.083215 -0.346685 2.750431 17 6 0 5.616204 -1.971734 -0.018532 18 6 0 -3.768140 1.171607 2.530973 19 6 0 5.188740 -0.619989 -0.630352 20 6 0 -3.340623 1.185381 1.012257 21 6 0 -7.290771 2.715706 -1.688420 22 7 0 6.929820 4.760955 1.455745 23 7 0 -7.994528 1.615085 -1.329782 24 7 0 7.265180 4.073530 -0.735942 25 7 0 6.592843 1.910736 -1.574711 26 7 0 5.632615 1.996524 1.880391 27 7 0 5.530388 0.543321 0.152623 28 7 0 -4.019152 2.237371 0.191840 29 8 0 4.335942 -4.019119 0.396589 30 8 0 -3.557747 -0.905048 3.919316 31 8 0 6.157906 -2.741169 -1.074553 32 8 0 -2.728295 1.550058 3.399020 33 8 0 -0.941728 -0.907007 -2.583593 34 8 0 -2.661146 -4.788438 -1.390832 35 8 0 -7.680747 3.525570 -2.514506 36 8 0 -0.951746 -0.588031 -0.036607 37 8 0 -1.688776 -4.372420 1.003572 38 8 0 3.756488 -0.678804 -0.781076 39 8 0 -3.704812 -0.043260 0.477251 40 8 0 1.059658 -1.664959 -1.327839 41 8 0 -3.374147 -2.748301 -0.134959 42 8 0 -1.046422 -2.985217 -1.119045 43 15 0 -0.493023 -1.428344 -1.157750 44 15 0 -2.160450 -3.778995 -0.262011 45 1 0 -3.565281 5.374479 -0.883630 46 1 0 -5.859966 4.909817 -1.845134 47 1 0 -2.429957 3.551861 0.409722 48 1 0 -5.580131 0.953892 -0.169495 49 1 0 7.516925 3.395792 -2.661268 50 1 0 4.747625 0.085670 2.109087 51 1 0 1.590350 -3.054455 0.124984 52 1 0 1.698878 -1.331237 0.622398 53 1 0 -5.006726 -2.362795 1.005589 54 1 0 -3.644806 -3.076289 1.914951 55 1 0 3.445272 -2.600089 -1.540258 56 1 0 -2.334846 -1.022526 1.675229 57 1 0 4.013981 -2.239262 1.441814 58 1 0 -5.176789 -0.479295 2.685575 59 1 0 6.338043 -1.846364 0.799896 60 1 0 -4.658499 1.794016 2.693730 61 1 0 5.671082 -0.487179 -1.602177 62 1 0 -2.261943 1.376849 0.942885 63 1 0 7.431667 5.606188 1.239749 64 1 0 6.634715 4.576401 2.399171 65 1 0 -8.902208 1.494296 -1.755431 66 1 0 -7.772793 1.034766 -0.538515 67 1 0 4.168799 -4.372127 1.281744 68 1 0 -3.637982 -0.272203 4.650289 69 1 0 6.106906 -3.671223 -0.791296 70 1 0 -2.723750 2.514307 3.503239 71 1 0 -0.520938 -1.365100 -3.326383 72 1 0 -2.770628 -5.678108 -1.025434 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0816146 0.0321167 0.0265477 724 basis functions, 1392 primitive gaussians, 724 cartesian basis functions 172 alpha electrons 172 beta electrons nuclear repulsion energy 6046.9029134808 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2936.08816767 A.U. after 14 cycles Convg = 0.8467D-08 -V/T = 2.0077 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009489879 RMS 0.001407357 Step number 13 out of a maximum of 413 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.61D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00106 0.00231 0.00288 0.00325 0.00497 Eigenvalues --- 0.00866 0.00978 0.01167 0.01220 0.01303 Eigenvalues --- 0.01333 0.01395 0.01610 0.01865 0.01868 Eigenvalues --- 0.01935 0.01955 0.01984 0.02020 0.02031 Eigenvalues --- 0.02053 0.02056 0.02076 0.02102 0.02184 Eigenvalues --- 0.02227 0.02255 0.02275 0.02352 0.02375 Eigenvalues --- 0.02426 0.02522 0.02690 0.02838 0.02930 Eigenvalues --- 0.02951 0.03023 0.03062 0.03204 0.03327 Eigenvalues --- 0.03385 0.03781 0.03801 0.03887 0.04266 Eigenvalues --- 0.04288 0.04770 0.04867 0.05015 0.05079 Eigenvalues --- 0.05192 0.05221 0.05346 0.05369 0.05410 Eigenvalues --- 0.05426 0.05509 0.05593 0.05607 0.05641 Eigenvalues --- 0.05683 0.05721 0.05784 0.05814 0.05920 Eigenvalues --- 0.06031 0.06280 0.06368 0.07003 0.07888 Eigenvalues --- 0.08245 0.08404 0.08620 0.09743 0.09866 Eigenvalues --- 0.11612 0.11833 0.12884 0.13375 0.13787 Eigenvalues --- 0.13921 0.14039 0.14392 0.14683 0.15125 Eigenvalues --- 0.15540 0.15685 0.15859 0.15876 0.15970 Eigenvalues --- 0.15995 0.15996 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16011 Eigenvalues --- 0.16028 0.16097 0.16181 0.16709 0.16975 Eigenvalues --- 0.17286 0.17704 0.18980 0.19041 0.19626 Eigenvalues --- 0.19758 0.21283 0.21820 0.21956 0.22020 Eigenvalues --- 0.22121 0.22299 0.22769 0.23427 0.23510 Eigenvalues --- 0.23616 0.23729 0.24624 0.24857 0.24970 Eigenvalues --- 0.24980 0.24998 0.25000 0.25004 0.25042 Eigenvalues --- 0.25109 0.25415 0.25716 0.25975 0.26263 Eigenvalues --- 0.27521 0.27824 0.28007 0.28076 0.28272 Eigenvalues --- 0.28307 0.33850 0.33892 0.34003 0.34105 Eigenvalues --- 0.34179 0.34212 0.34225 0.34233 0.34252 Eigenvalues --- 0.34322 0.34345 0.34924 0.36192 0.37265 Eigenvalues --- 0.38254 0.38295 0.38914 0.39763 0.39893 Eigenvalues --- 0.40315 0.40969 0.41316 0.41428 0.41515 Eigenvalues --- 0.41607 0.43249 0.43614 0.43695 0.43762 Eigenvalues --- 0.43914 0.44142 0.44485 0.44737 0.45181 Eigenvalues --- 0.46105 0.48859 0.49488 0.49908 0.50371 Eigenvalues --- 0.50991 0.51161 0.51364 0.51382 0.51543 Eigenvalues --- 0.51906 0.52944 0.53180 0.53815 0.55757 Eigenvalues --- 0.56566 0.57064 0.60949 0.61063 0.61225 Eigenvalues --- 0.61299 0.63457 0.64991 0.72135 0.76888 Eigenvalues --- 0.78140 0.80810 0.92735 0.94705 0.94722 Eigenvalues --- 0.98578 0.99169 0.99850 1.01327 1.01745 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.954 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.16696 -0.16696 Cosine: 0.954 > 0.500 Length: 1.049 GDIIS step was calculated using 2 of the last 13 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.467 Iteration 1 RMS(Cart)= 0.28096722 RMS(Int)= 0.00619486 Iteration 2 RMS(Cart)= 0.02542239 RMS(Int)= 0.00045868 Iteration 3 RMS(Cart)= 0.00017938 RMS(Int)= 0.00045664 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00045664 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63140 0.00016 0.00005 0.00077 0.00080 2.63220 R2 2.61850 -0.00070 -0.00009 -0.00226 -0.00235 2.61615 R3 2.04549 0.00118 0.00002 0.00175 0.00177 2.04726 R4 2.65204 -0.00068 -0.00007 -0.00184 -0.00193 2.65012 R5 2.04771 0.00126 -0.00001 0.00144 0.00144 2.04915 R6 2.55215 0.00090 0.00005 0.00240 0.00246 2.55461 R7 2.04552 0.00111 0.00003 0.00168 0.00171 2.04723 R8 2.62106 0.00036 0.00006 0.00133 0.00139 2.62245 R9 2.56357 -0.00020 0.00003 0.00010 0.00015 2.56372 R10 2.04084 0.00129 -0.00007 0.00047 0.00040 2.04124 R11 2.53693 -0.00019 -0.00002 -0.00055 -0.00051 2.53642 R12 2.52787 -0.00007 -0.00000 0.00012 0.00017 2.52805 R13 2.05135 0.00150 -0.00000 0.00205 0.00205 2.05340 R14 2.47417 -0.00051 -0.00005 -0.00150 -0.00154 2.47263 R15 2.61817 0.00091 0.00000 0.00123 0.00124 2.61941 R16 2.04183 0.00127 -0.00000 0.00144 0.00144 2.04327 R17 2.85401 -0.00038 0.00005 0.00012 0.00018 2.85418 R18 2.74158 0.00288 -0.00037 -0.00264 -0.00301 2.73857 R19 2.07066 -0.00013 0.00001 -0.00004 -0.00003 2.07063 R20 2.06654 0.00019 -0.00000 0.00034 0.00034 2.06689 R21 2.85527 -0.00034 -0.00029 -0.00479 -0.00508 2.85019 R22 2.70427 0.00498 -0.00017 0.00260 0.00243 2.70670 R23 2.07022 -0.00037 -0.00002 -0.00065 -0.00067 2.06955 R24 2.06815 -0.00028 -0.00001 -0.00047 -0.00048 2.06766 R25 2.85720 0.00385 -0.00070 -0.00329 -0.00399 2.85321 R26 2.66873 0.00017 0.00000 0.00006 0.00001 2.66874 R27 2.63952 -0.00007 0.00003 0.00011 0.00007 2.63960 R28 2.61641 0.00134 -0.00005 0.00088 0.00082 2.61724 R29 2.55350 0.00124 0.00008 0.00235 0.00244 2.55593 R30 2.54294 -0.00028 -0.00003 -0.00031 -0.00033 2.54261 R31 2.52620 -0.00052 0.00003 0.00021 0.00023 2.52643 R32 2.61777 0.00097 0.00006 0.00222 0.00229 2.62006 R33 2.90666 -0.00052 -0.00001 0.00028 0.00040 2.90707 R34 2.68952 -0.00029 0.00009 0.00037 0.00052 2.69004 R35 2.07586 0.00028 -0.00010 -0.00058 -0.00068 2.07518 R36 2.89577 0.00085 0.00009 0.00432 0.00529 2.90107 R37 2.74057 -0.00077 -0.00009 -0.00150 -0.00108 2.73950 R38 2.06314 0.00085 -0.00002 0.00171 0.00169 2.06484 R39 2.91291 0.00127 -0.00022 0.00275 0.00256 2.91547 R40 2.68444 -0.00001 0.00005 -0.00005 -0.00000 2.68444 R41 2.07645 -0.00014 0.00004 0.00043 0.00047 2.07693 R42 2.95949 0.00083 0.00064 0.01088 0.01147 2.97096 R43 2.64168 -0.00089 0.00004 -0.00179 -0.00174 2.63994 R44 2.08530 -0.00024 -0.00024 -0.00327 -0.00352 2.08178 R45 2.91794 0.00119 -0.00067 -0.00562 -0.00642 2.91152 R46 2.67291 -0.00085 -0.00005 -0.00416 -0.00421 2.66870 R47 2.07577 0.00002 0.00005 0.00108 0.00113 2.07690 R48 2.98161 -0.00143 0.00055 0.00137 0.00099 2.98261 R49 2.65774 0.00028 -0.00006 -0.00130 -0.00136 2.65638 R50 2.07580 0.00015 -0.00005 -0.00035 -0.00039 2.07540 R51 2.72741 0.00009 0.00046 0.00578 0.00624 2.73365 R52 2.72378 -0.00060 -0.00006 -0.00324 -0.00340 2.72038 R53 2.06554 -0.00006 -0.00005 -0.00015 -0.00019 2.06535 R54 2.82839 0.00134 -0.00128 -0.01194 -0.01322 2.81517 R55 2.62422 -0.00030 0.00020 0.00081 0.00061 2.62483 R56 2.07442 -0.00056 0.00005 -0.00050 -0.00045 2.07397 R57 2.56005 0.00320 0.00010 0.00375 0.00385 2.56390 R58 2.30700 -0.00029 0.00005 -0.00031 -0.00026 2.30674 R59 1.90190 0.00205 0.00001 0.00190 0.00190 1.90380 R60 1.90028 0.00202 0.00000 0.00184 0.00184 1.90212 R61 1.90820 0.00231 -0.00001 0.00218 0.00218 1.91038 R62 1.90107 0.00220 0.00003 0.00224 0.00227 1.90334 R63 1.82830 -0.00001 0.00002 0.00048 0.00050 1.82881 R64 1.83338 0.00021 -0.00001 0.00006 0.00006 1.83343 R65 1.83978 0.00057 -0.00015 -0.00184 -0.00199 1.83779 R66 1.83280 -0.00034 -0.00003 -0.00068 -0.00071 1.83209 R67 2.99160 0.00812 -0.00119 -0.00909 -0.01027 2.98133 R68 1.83084 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0.00002 0.00162 0.00163 -3.13518 D64 0.00549 0.00024 0.00013 0.00829 0.00842 0.01391 D65 -0.00521 0.00010 -0.00023 0.00090 0.00067 -0.00455 D66 3.13708 0.00031 -0.00012 0.00758 0.00746 -3.13865 D67 -0.00291 -0.00020 -0.00008 -0.00704 -0.00711 -0.01002 D68 3.12659 -0.00022 -0.00019 -0.00637 -0.00655 3.12003 D69 -3.13665 -0.00025 0.00011 -0.00648 -0.00636 3.14018 D70 -0.00715 -0.00027 0.00001 -0.00582 -0.00581 -0.01295 D71 -3.13541 0.00027 0.00009 0.00761 0.00770 -3.12771 D72 -0.00347 0.00033 -0.00015 0.00692 0.00677 0.00329 D73 3.06211 -0.00001 -0.00149 -0.01299 -0.01446 3.04765 D74 0.05637 0.00068 0.00146 0.02978 0.03121 0.08758 D75 -0.08018 -0.00022 -0.00160 -0.01968 -0.02125 -0.10144 D76 -3.08593 0.00047 0.00135 0.02310 0.02442 -3.06151 D77 -0.01098 0.00027 -0.00008 0.00739 0.00729 -0.00369 D78 3.13129 0.00047 0.00003 0.01382 0.01383 -3.13806 D79 0.00538 -0.00034 -0.00002 -0.00991 -0.00992 -0.00454 D80 -3.12142 -0.00032 0.00011 -0.01074 -0.01061 -3.13203 D81 0.01427 0.00009 0.00013 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D100 -0.67748 0.00030 0.00078 0.03651 0.03773 -0.63975 D101 -2.82027 0.00032 0.00116 0.04206 0.04364 -2.77663 D102 1.31622 0.00009 0.00070 0.03694 0.03775 1.35397 D103 1.31980 0.00051 -0.00023 0.02925 0.02899 1.34879 D104 -0.82299 0.00053 0.00015 0.03480 0.03490 -0.78809 D105 -2.96968 0.00031 -0.00031 0.02968 0.02901 -2.94067 D106 3.02984 0.00179 0.00643 0.07079 0.07655 3.10639 D107 0.85634 -0.00001 0.00551 0.05219 0.05626 0.91260 D108 -1.16361 0.00118 0.00650 0.07080 0.07678 -1.08683 D109 0.54780 0.00014 0.00264 0.02512 0.02765 0.57545 D110 -1.43171 -0.00058 0.00368 0.03165 0.03529 -1.39642 D111 2.67179 -0.00032 0.00336 0.02742 0.03068 2.70247 D112 2.62420 0.00031 0.00168 0.01593 0.01753 2.64173 D113 0.64469 -0.00041 0.00273 0.02245 0.02517 0.66986 D114 -1.53500 -0.00015 0.00241 0.01823 0.02056 -1.51444 D115 -1.48568 0.00034 0.00236 0.02153 0.02388 -1.46180 D116 2.81799 -0.00038 0.00340 0.02805 0.03153 2.84952 D117 0.63830 -0.00011 0.00308 0.02383 0.02692 0.66522 D118 -2.22289 -0.00046 -0.01203 -0.13964 -0.15182 -2.37470 D119 2.10733 -0.00095 -0.01147 -0.13497 -0.14632 1.96102 D120 -0.05748 -0.00071 -0.01245 -0.14393 -0.15636 -0.21384 D121 0.27892 0.00002 -0.00615 -0.10061 -0.10656 0.17236 D122 -1.80496 0.00002 -0.00731 -0.11060 -0.11771 -1.92267 D123 2.33997 -0.00028 -0.00701 -0.10953 -0.11686 2.22311 D124 2.34898 0.00008 -0.00618 -0.10028 -0.10639 2.24259 D125 0.26511 0.00008 -0.00734 -0.11027 -0.11755 0.14756 D126 -1.87315 -0.00022 -0.00704 -0.10920 -0.11669 -1.98984 D127 -1.73464 -0.00006 -0.00631 -0.10357 -0.10946 -1.84410 D128 2.46468 -0.00006 -0.00747 -0.11356 -0.12062 2.34406 D129 0.32642 -0.00036 -0.00716 -0.11248 -0.11977 0.20665 D130 2.68990 -0.00107 -0.00825 -0.11609 -0.12526 2.56463 D131 0.69074 -0.00086 -0.00809 -0.11609 -0.12329 0.56744 D132 -1.47243 -0.00066 -0.00778 -0.11070 -0.11845 -1.59088 D133 1.88434 -0.00044 -0.00470 -0.04879 -0.05349 1.83085 D134 -0.22320 -0.00017 -0.00491 -0.05039 -0.05531 -0.27851 D135 -2.30876 -0.00017 -0.00508 -0.05324 -0.05824 -2.36700 D136 -2.38575 -0.00043 -0.00555 -0.05372 -0.05931 -2.44506 D137 1.78989 -0.00015 -0.00576 -0.05532 -0.06113 1.72876 D138 -0.29567 -0.00015 -0.00593 -0.05817 -0.06406 -0.35973 D139 -0.25043 -0.00005 -0.00522 -0.04675 -0.05195 -0.30238 D140 -2.35797 0.00022 -0.00543 -0.04835 -0.05378 -2.41175 D141 1.83965 0.00022 -0.00560 -0.05120 -0.05670 1.78295 D142 -0.82431 0.00015 -0.00425 -0.02486 -0.02933 -0.85365 D143 -2.76944 0.00084 -0.00369 -0.01911 -0.02256 -2.79200 D144 1.37130 0.00019 -0.00406 -0.02521 -0.02928 1.34202 D145 2.28553 0.00101 0.00955 0.14344 0.15284 2.43838 D146 0.22285 -0.00023 0.00981 0.13746 0.14684 0.36969 D147 -1.91296 0.00093 0.01091 0.16429 0.17559 -1.73737 D148 -1.96670 0.00065 0.01035 0.14966 0.15971 -1.80699 D149 2.25380 -0.00059 0.01060 0.14368 0.15371 2.40751 D150 0.11799 0.00057 0.01171 0.17051 0.18246 0.30045 D151 0.21814 0.00099 0.01052 0.15441 0.16521 0.38335 D152 -1.84454 -0.00024 0.01078 0.14842 0.15921 -1.68533 D153 2.30284 0.00091 0.01188 0.17525 0.18796 2.49080 D154 -2.80447 0.00051 0.00205 0.04192 0.04243 -2.76204 D155 1.52629 0.00047 0.00162 0.03876 0.04188 1.56817 D156 -0.65968 0.00057 0.00154 0.03642 0.03799 -0.62168 D157 -0.93061 -0.00018 0.00086 -0.00416 -0.00309 -0.93370 D158 2.30666 -0.00021 0.00244 0.00823 0.01087 2.31753 D159 1.15151 -0.00002 0.00091 -0.00260 -0.00191 1.14960 D160 -1.89441 -0.00005 0.00249 0.00978 0.01205 -1.88235 D161 -3.05318 -0.00017 0.00082 -0.00280 -0.00197 -3.05515 D162 0.18408 -0.00020 0.00240 0.00958 0.01200 0.19608 D163 -0.23137 0.00032 0.00543 0.05784 0.06339 -0.16798 D164 -2.40725 -0.00021 0.00558 0.05756 0.06320 -2.34404 D165 1.84445 -0.00000 0.00588 0.06099 0.06683 1.91128 D166 1.64999 0.00009 -0.01745 -0.16145 -0.17779 1.47220 D167 -1.46845 -0.00017 -0.01438 -0.14010 -0.15339 -1.62184 D168 -2.57036 0.00051 -0.01864 -0.17270 -0.19262 -2.76298 D169 0.59438 0.00024 -0.01558 -0.15135 -0.16822 0.42617 D170 -0.45843 -0.00064 -0.01817 -0.17931 -0.19730 -0.65573 D171 2.70632 -0.00091 -0.01511 -0.15796 -0.17290 2.53342 D172 -0.67209 -0.00022 -0.00953 -0.11906 -0.12739 -0.79947 D173 -2.81612 -0.00016 -0.00908 -0.12169 -0.13019 -2.94631 D174 1.42365 0.00021 -0.01053 -0.13327 -0.14356 1.28009 D175 3.12054 -0.00008 -0.00030 -0.00408 -0.00435 3.11619 D176 0.22483 0.00026 0.00318 0.03432 0.03747 0.26230 D177 -0.03966 -0.00014 -0.00062 -0.00844 -0.00903 -0.04869 D178 -2.93537 0.00020 0.00286 0.02996 0.03279 -2.90258 D179 2.96924 -0.00134 -0.00206 -0.01739 -0.01943 2.94981 D180 0.70499 0.00013 -0.00187 -0.01191 -0.01379 0.69120 D181 -1.12807 0.00160 -0.00261 -0.01617 -0.01877 -1.14685 D182 0.21493 0.00006 -0.00696 -0.05872 -0.06568 0.14925 D183 -2.02205 0.00115 -0.00704 -0.05847 -0.06551 -2.08756 D184 2.39121 -0.00198 -0.00746 -0.06630 -0.07377 2.31745 D185 3.04914 0.00066 -0.00132 0.00519 0.00387 3.05301 D186 0.82907 0.00198 -0.00095 0.01409 0.01314 0.84221 D187 -1.36530 0.00083 -0.00079 0.01221 0.01141 -1.35389 D188 2.31228 -0.00039 0.00783 0.05475 0.06261 2.37489 D189 0.06235 0.00039 0.00760 0.05431 0.06193 0.12428 D190 -2.17725 -0.00316 0.00849 0.05412 0.06257 -2.11468 D191 -1.98626 0.00066 -0.00121 0.01744 0.01624 -1.97002 D192 0.19546 0.00267 -0.00177 0.01645 0.01469 0.21015 D193 2.43262 0.00259 -0.00176 0.01899 0.01721 2.44983 D194 2.54185 0.00403 0.00014 0.05072 0.05086 2.59270 D195 -1.54916 0.00146 0.00092 0.05199 0.05293 -1.49623 D196 0.69154 0.00418 0.00103 0.05926 0.06027 0.75181 Item Value Threshold Converged? Maximum Force 0.009490 0.002500 NO RMS Force 0.001407 0.001667 YES Maximum Displacement 1.542444 0.010000 NO RMS Displacement 0.286371 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H28N7O14P2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.452766 4.466019 -0.481871 2 6 0 -4.652300 4.369128 -1.183227 3 6 0 -2.992958 3.366695 0.222856 4 6 0 -4.874979 2.102002 -0.435580 5 6 0 6.852368 3.244692 -1.505538 6 6 0 5.088820 0.590427 1.459247 7 6 0 1.759519 -2.122361 -0.289614 8 6 0 -4.086388 -2.391008 1.220568 9 6 0 -5.383191 3.172541 -1.157728 10 6 0 5.973342 2.430518 0.876579 11 6 0 6.544076 3.714509 0.735037 12 6 0 5.926875 1.655603 -0.284643 13 6 0 3.184086 -2.076426 -0.789329 14 6 0 -3.488086 -1.058112 1.595068 15 6 0 4.196714 -2.700005 0.186513 16 6 0 -4.011669 -0.368318 2.862672 17 6 0 5.499166 -2.032573 -0.301735 18 6 0 -3.662953 1.140000 2.588679 19 6 0 5.033539 -0.643543 -0.778784 20 6 0 -3.226882 1.077946 1.073059 21 6 0 -6.641949 3.122674 -1.990013 22 7 0 6.663454 4.573747 1.772739 23 7 0 -7.486264 2.079796 -1.789208 24 7 0 6.977363 4.100290 -0.478958 25 7 0 6.352001 2.004009 -1.503355 26 7 0 5.441653 1.747580 1.957818 27 7 0 5.361801 0.451720 0.107360 28 7 0 -3.705357 2.217957 0.241971 29 8 0 4.239978 -4.114000 0.057294 30 8 0 -3.393837 -0.923348 3.985982 31 8 0 5.967084 -2.711258 -1.448379 32 8 0 -2.632133 1.540089 3.456620 33 8 0 -1.160942 -0.933018 -2.514959 34 8 0 -2.777706 -4.846077 -1.253464 35 8 0 -6.837893 3.998236 -2.817685 36 8 0 -1.027588 -0.589945 0.017960 37 8 0 -1.801068 -4.346506 1.121951 38 8 0 3.602944 -0.722100 -0.918682 39 8 0 -3.794779 -0.083931 0.566242 40 8 0 0.881293 -1.726196 -1.372168 41 8 0 -3.570329 -2.836263 -0.039186 42 8 0 -1.233223 -2.983600 -1.025529 43 15 0 -0.650965 -1.455407 -1.116384 44 15 0 -2.311463 -3.801791 -0.150045 45 1 0 -2.860099 5.372771 -0.496800 46 1 0 -5.039414 5.189448 -1.777416 47 1 0 -2.053781 3.356507 0.762747 48 1 0 -5.301654 1.109943 -0.412170 49 1 0 7.234182 3.602147 -2.457991 50 1 0 4.623262 -0.205758 2.023559 51 1 0 1.501637 -3.142710 0.015365 52 1 0 1.624746 -1.432092 0.548034 53 1 0 -5.171554 -2.317193 1.092740 54 1 0 -3.863506 -3.109724 2.014896 55 1 0 3.258822 -2.610195 -1.746101 56 1 0 -2.400880 -1.142178 1.664568 57 1 0 3.969710 -2.401279 1.219553 58 1 0 -5.108677 -0.458779 2.907223 59 1 0 6.269142 -1.971394 0.480122 60 1 0 -4.547543 1.778887 2.713148 61 1 0 5.501059 -0.405864 -1.737660 62 1 0 -2.131502 1.061158 1.006998 63 1 0 7.152437 5.442952 1.630162 64 1 0 6.410780 4.284297 2.703079 65 1 0 -8.335787 2.071420 -2.337130 66 1 0 -7.445140 1.467237 -0.990749 67 1 0 4.251798 -4.511410 0.939614 68 1 0 -3.282654 -0.241161 4.666841 69 1 0 5.957600 -3.660265 -1.236053 70 1 0 -2.636003 2.504881 3.551963 71 1 0 -0.784052 -1.393648 -3.279591 72 1 0 -2.789799 -5.744838 -0.892353 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0780779 0.0345917 0.0281407 724 basis functions, 1392 primitive gaussians, 724 cartesian basis functions 172 alpha electrons 172 beta electrons nuclear repulsion energy 6096.4633503441 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2936.09026096 A.U. after 14 cycles Convg = 0.7109D-08 -V/T = 2.0077 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.015068912 RMS 0.001997981 Step number 14 out of a maximum of 413 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.42D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00149 0.00232 0.00287 0.00330 0.00558 Eigenvalues --- 0.00847 0.01085 0.01166 0.01289 0.01331 Eigenvalues --- 0.01342 0.01390 0.01644 0.01865 0.01871 Eigenvalues --- 0.01936 0.01955 0.01984 0.02030 0.02044 Eigenvalues --- 0.02054 0.02063 0.02076 0.02102 0.02182 Eigenvalues --- 0.02226 0.02264 0.02320 0.02357 0.02374 Eigenvalues --- 0.02419 0.02497 0.02689 0.02725 0.02913 Eigenvalues --- 0.03011 0.03026 0.03059 0.03205 0.03264 Eigenvalues --- 0.03443 0.03764 0.03782 0.03995 0.04284 Eigenvalues --- 0.04315 0.04839 0.04879 0.04965 0.05072 Eigenvalues --- 0.05215 0.05270 0.05352 0.05398 0.05410 Eigenvalues --- 0.05420 0.05510 0.05590 0.05620 0.05623 Eigenvalues --- 0.05673 0.05725 0.05780 0.05832 0.05956 Eigenvalues --- 0.06128 0.06287 0.06303 0.07072 0.07847 Eigenvalues --- 0.08286 0.08381 0.08769 0.09704 0.09841 Eigenvalues --- 0.11611 0.11844 0.12902 0.13320 0.13798 Eigenvalues --- 0.13924 0.14080 0.14404 0.14683 0.15280 Eigenvalues --- 0.15585 0.15636 0.15843 0.15882 0.15971 Eigenvalues --- 0.15993 0.15997 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16020 Eigenvalues --- 0.16026 0.16121 0.16197 0.16662 0.16842 Eigenvalues --- 0.17280 0.17727 0.18925 0.19210 0.19701 Eigenvalues --- 0.19757 0.21364 0.21821 0.21984 0.22018 Eigenvalues --- 0.22118 0.22232 0.23421 0.23488 0.23580 Eigenvalues --- 0.23683 0.24602 0.24678 0.24879 0.24962 Eigenvalues --- 0.24994 0.24999 0.25002 0.25024 0.25062 Eigenvalues --- 0.25250 0.25546 0.25562 0.25863 0.26181 Eigenvalues --- 0.27497 0.27730 0.28003 0.28123 0.28267 Eigenvalues --- 0.28315 0.33849 0.33883 0.34001 0.34118 Eigenvalues --- 0.34179 0.34213 0.34224 0.34231 0.34251 Eigenvalues --- 0.34322 0.34344 0.34926 0.36089 0.37082 Eigenvalues --- 0.38261 0.38461 0.38975 0.39765 0.39899 Eigenvalues --- 0.40327 0.40969 0.41280 0.41441 0.41515 Eigenvalues --- 0.41610 0.43248 0.43614 0.43694 0.43762 Eigenvalues --- 0.43914 0.44145 0.44491 0.44738 0.45192 Eigenvalues --- 0.45892 0.48851 0.49490 0.49922 0.50375 Eigenvalues --- 0.50991 0.51162 0.51367 0.51384 0.51553 Eigenvalues --- 0.51897 0.52983 0.53198 0.53874 0.55742 Eigenvalues --- 0.56511 0.57085 0.60944 0.60970 0.61092 Eigenvalues --- 0.61291 0.63650 0.65112 0.72454 0.76870 Eigenvalues --- 0.79423 0.81426 0.91817 0.94027 0.94745 Eigenvalues --- 0.97581 0.99169 0.99819 1.01080 1.02028 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.152 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.99432 0.00568 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 14 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.980 Iteration 1 RMS(Cart)= 0.24688868 RMS(Int)= 0.00792001 Iteration 2 RMS(Cart)= 0.02021522 RMS(Int)= 0.00055097 Iteration 3 RMS(Cart)= 0.00020542 RMS(Int)= 0.00054678 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00054678 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63220 0.00045 -0.00000 0.00151 0.00149 2.63369 R2 2.61615 -0.00024 0.00001 -0.00261 -0.00260 2.61354 R3 2.04726 0.00054 -0.00001 0.00337 0.00336 2.05062 R4 2.65012 -0.00053 0.00001 -0.00253 -0.00253 2.64758 R5 2.04915 0.00071 -0.00001 0.00325 0.00324 2.05239 R6 2.55461 0.00079 -0.00001 0.00480 0.00480 2.55941 R7 2.04723 0.00057 -0.00001 0.00297 0.00296 2.05018 R8 2.62245 0.00032 -0.00001 0.00038 0.00038 2.62283 R9 2.56372 -0.00053 -0.00000 -0.00215 -0.00213 2.56160 R10 2.04124 0.00108 -0.00000 0.00307 0.00306 2.04430 R11 2.53642 0.00000 0.00000 -0.00085 -0.00080 2.53561 R12 2.52805 -0.00008 -0.00000 0.00027 0.00031 2.52835 R13 2.05340 0.00078 -0.00001 0.00434 0.00433 2.05773 R14 2.47263 0.00019 0.00001 -0.00221 -0.00220 2.47044 R15 2.61941 0.00046 -0.00001 0.00246 0.00246 2.62187 R16 2.04327 0.00065 -0.00001 0.00296 0.00295 2.04621 R17 2.85418 -0.00007 -0.00000 -0.00014 -0.00014 2.85404 R18 2.73857 0.00363 0.00002 0.00270 0.00272 2.74129 R19 2.07063 -0.00019 0.00000 -0.00049 -0.00049 2.07014 R20 2.06689 0.00010 -0.00000 0.00055 0.00054 2.06743 R21 2.85019 0.00091 0.00003 -0.00110 -0.00107 2.84911 R22 2.70670 0.00731 -0.00001 0.01048 0.01046 2.71716 R23 2.06955 -0.00074 0.00000 -0.00181 -0.00180 2.06775 R24 2.06766 -0.00007 0.00000 -0.00046 -0.00046 2.06720 R25 2.85321 0.00456 0.00002 0.00769 0.00771 2.86092 R26 2.66874 0.00011 -0.00000 -0.00021 -0.00025 2.66849 R27 2.63960 -0.00004 -0.00000 -0.00042 -0.00046 2.63913 R28 2.61724 0.00092 -0.00000 0.00307 0.00306 2.62030 R29 2.55593 0.00043 -0.00001 0.00357 0.00356 2.55949 R30 2.54261 -0.00022 0.00000 -0.00023 -0.00022 2.54239 R31 2.52643 -0.00058 -0.00000 -0.00017 -0.00017 2.52625 R32 2.62006 0.00007 -0.00001 0.00325 0.00324 2.62330 R33 2.90707 -0.00088 -0.00000 -0.00038 -0.00038 2.90669 R34 2.69004 0.00006 -0.00000 -0.00063 -0.00065 2.68939 R35 2.07518 0.00028 0.00000 0.00053 0.00053 2.07571 R36 2.90107 0.00123 -0.00003 0.01257 0.01234 2.91341 R37 2.73950 0.00101 0.00001 0.00613 0.00708 2.74658 R38 2.06484 0.00026 -0.00001 0.00482 0.00481 2.06964 R39 2.91547 0.00096 -0.00001 0.00892 0.00893 2.92440 R40 2.68444 -0.00018 0.00000 -0.00150 -0.00150 2.68294 R41 2.07693 -0.00022 -0.00000 0.00004 0.00003 2.07696 R42 2.97096 0.00055 -0.00006 0.00952 0.00857 2.97952 R43 2.63994 -0.00058 0.00001 -0.00533 -0.00532 2.63462 R44 2.08178 0.00023 0.00002 -0.00151 -0.00149 2.08030 R45 2.91152 0.00165 0.00004 0.00121 0.00126 2.91278 R46 2.66870 0.00028 0.00002 -0.00725 -0.00723 2.66147 R47 2.07690 -0.00021 -0.00001 0.00120 0.00119 2.07809 R48 2.98261 -0.00314 -0.00001 -0.01683 -0.01701 2.96559 R49 2.65638 0.00163 0.00001 -0.00022 -0.00021 2.65617 R50 2.07540 -0.00014 0.00000 -0.00043 -0.00043 2.07498 R51 2.73365 -0.00063 -0.00003 0.00392 0.00389 2.73754 R52 2.72038 -0.00009 0.00002 -0.00535 -0.00535 2.71504 R53 2.06535 -0.00013 0.00000 0.00016 0.00016 2.06551 R54 2.81517 0.00185 0.00007 -0.00607 -0.00600 2.80917 R55 2.62483 0.00208 -0.00000 0.00555 0.00598 2.63081 R56 2.07397 -0.00133 0.00000 -0.00393 -0.00393 2.07004 R57 2.56390 0.00217 -0.00002 0.00683 0.00681 2.57070 R58 2.30674 -0.00015 0.00000 -0.00202 -0.00202 2.30472 R59 1.90380 0.00123 -0.00001 0.00406 0.00405 1.90785 R60 1.90212 0.00124 -0.00001 0.00408 0.00407 1.90619 R61 1.91038 0.00136 -0.00001 0.00484 0.00482 1.91520 R62 1.90334 0.00137 -0.00001 0.00434 0.00433 1.90767 R63 1.82881 0.00018 -0.00000 0.00077 0.00077 1.82957 R64 1.83343 0.00103 -0.00000 0.00142 0.00142 1.83485 R65 1.83779 0.00128 0.00001 -0.00078 -0.00077 1.83702 R66 1.83209 -0.00032 0.00000 -0.00115 -0.00115 1.83094 R67 2.98133 0.01232 0.00006 0.00494 0.00500 2.98633 R68 1.83107 0.00374 -0.00000 0.00509 0.00509 1.83616 R69 3.00309 0.01070 0.00006 0.00329 0.00335 3.00644 R70 1.83052 0.00332 -0.00001 0.00589 0.00589 1.83641 R71 2.78861 0.00067 -0.00001 0.00296 0.00294 2.79156 R72 2.78707 0.00088 0.00000 -0.00040 -0.00039 2.78667 R73 2.97988 0.00844 0.00003 0.00641 0.00644 2.98632 R74 3.00537 0.01507 0.00007 0.00432 0.00439 3.00976 R75 3.09515 -0.00187 0.00016 -0.02860 -0.02845 3.06670 R76 3.04622 0.01038 0.00002 0.00183 0.00185 3.04807 A1 2.07957 -0.00009 -0.00000 -0.00078 -0.00078 2.07879 A2 2.12046 0.00005 -0.00000 0.00050 0.00050 2.12096 A3 2.08282 0.00004 0.00000 0.00034 0.00034 2.08316 A4 2.09327 -0.00008 0.00001 -0.00078 -0.00079 2.09248 A5 2.13025 -0.00012 -0.00001 0.00268 0.00267 2.13293 A6 2.05940 0.00020 0.00001 -0.00192 -0.00191 2.05749 A7 2.10243 0.00005 -0.00000 0.00002 0.00004 2.10247 A8 2.15207 0.00008 -0.00002 0.00584 0.00578 2.15785 A9 2.02842 -0.00013 0.00003 -0.00609 -0.00610 2.02232 A10 2.10561 -0.00009 0.00002 -0.00362 -0.00360 2.10200 A11 2.18354 -0.00059 -0.00004 0.00331 0.00318 2.18672 A12 1.99130 0.00072 0.00002 0.00167 0.00161 1.99291 A13 2.24563 0.00047 -0.00000 0.00196 0.00160 2.24723 A14 2.01306 -0.00017 0.00000 -0.00187 -0.00236 2.01070 A15 2.02410 -0.00026 0.00000 -0.00154 -0.00203 2.02208 A16 1.98998 0.00025 -0.00000 0.00146 0.00144 1.99142 A17 2.17541 -0.00023 -0.00001 0.00272 0.00271 2.17812 A18 2.11779 -0.00002 0.00001 -0.00419 -0.00417 2.11362 A19 1.89243 -0.00025 -0.00001 0.00103 0.00102 1.89345 A20 1.92026 0.00013 -0.00001 0.00281 0.00280 1.92306 A21 1.92881 -0.00004 0.00002 -0.00311 -0.00309 1.92572 A22 1.89637 0.00003 0.00000 -0.00127 -0.00127 1.89510 A23 1.90170 0.00003 -0.00002 0.00187 0.00185 1.90355 A24 1.92359 0.00009 0.00001 -0.00127 -0.00126 1.92233 A25 1.92856 0.00928 0.00001 0.00928 0.00930 1.93786 A26 1.94173 -0.00348 -0.00002 -0.00320 -0.00321 1.93852 A27 1.89593 -0.00015 -0.00002 0.00547 0.00547 1.90139 A28 1.84970 -0.00273 0.00001 -0.00367 -0.00367 1.84603 A29 1.94005 -0.00399 0.00001 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0.15481 0.15378 -1.53156 D153 2.49080 0.00053 -0.00105 0.17625 0.17602 2.66682 D154 -2.76204 0.00159 -0.00024 0.09697 0.09481 -2.66723 D155 1.56817 0.00052 -0.00023 0.09127 0.09300 1.66117 D156 -0.62168 0.00085 -0.00021 0.08864 0.08838 -0.53330 D157 -0.93370 -0.00006 0.00002 -0.02770 -0.02766 -0.96136 D158 2.31753 -0.00020 -0.00006 -0.03008 -0.03012 2.28740 D159 1.14960 -0.00010 0.00001 -0.02243 -0.02244 1.12716 D160 -1.88235 -0.00023 -0.00007 -0.02481 -0.02490 -1.90726 D161 -3.05515 -0.00014 0.00001 -0.02168 -0.02166 -3.07681 D162 0.19608 -0.00028 -0.00007 -0.02406 -0.02412 0.17196 D163 -0.16798 0.00025 -0.00035 0.02583 0.02554 -0.14244 D164 -2.34404 -0.00015 -0.00035 0.02091 0.02059 -2.32346 D165 1.91128 -0.00014 -0.00037 0.02447 0.02413 1.93541 D166 1.47220 0.00068 0.00099 -0.07410 -0.07249 1.39971 D167 -1.62184 -0.00001 0.00085 -0.09954 -0.09805 -1.71989 D168 -2.76298 0.00075 0.00107 -0.08005 -0.07978 -2.84276 D169 0.42617 0.00005 0.00094 -0.10549 -0.10534 0.32083 D170 -0.65573 0.00012 0.00110 -0.09190 -0.09066 -0.74639 D171 2.53342 -0.00057 0.00096 -0.11735 -0.11621 2.41720 D172 -0.79947 0.00056 0.00071 -0.06659 -0.06426 -0.86373 D173 -2.94631 0.00087 0.00072 -0.07258 -0.07109 -3.01740 D174 1.28009 0.00119 0.00080 -0.07125 -0.06997 1.21011 D175 3.11619 -0.00014 0.00002 -0.00578 -0.00574 3.11046 D176 0.26230 0.00020 -0.00021 0.02694 0.02672 0.28901 D177 -0.04869 -0.00018 0.00005 -0.01052 -0.01046 -0.05914 D178 -2.90258 0.00016 -0.00018 0.02220 0.02200 -2.88059 D179 2.94981 -0.00165 0.00011 0.00127 0.00139 2.95120 D180 0.69120 0.00047 0.00008 0.00223 0.00227 0.69347 D181 -1.14685 0.00163 0.00010 0.00136 0.00148 -1.14536 D182 0.14925 0.00013 0.00037 -0.01711 -0.01674 0.13251 D183 -2.08756 0.00317 0.00036 -0.02625 -0.02590 -2.11347 D184 2.31745 -0.00366 0.00041 -0.01612 -0.01570 2.30175 D185 3.05301 0.00046 -0.00002 0.03224 0.03221 3.08522 D186 0.84221 0.00190 -0.00007 0.03966 0.03960 0.88181 D187 -1.35389 0.00073 -0.00006 0.04080 0.04073 -1.31316 D188 2.37489 -0.00275 -0.00035 -0.00960 -0.00993 2.36496 D189 0.12428 -0.00060 -0.00034 -0.01857 -0.01892 0.10536 D190 -2.11468 -0.00743 -0.00035 -0.02205 -0.02241 -2.13709 D191 -1.97002 0.00134 -0.00009 0.05165 0.05156 -1.91846 D192 0.21015 0.00323 -0.00008 0.05301 0.05293 0.26308 D193 2.44983 0.00218 -0.00010 0.05908 0.05898 2.50882 D194 2.59270 0.00464 -0.00028 0.09694 0.09670 2.68940 D195 -1.49623 0.00038 -0.00029 0.09481 0.09451 -1.40172 D196 0.75181 0.00567 -0.00034 0.09540 0.09503 0.84684 Item Value Threshold Converged? Maximum Force 0.015069 0.002500 NO RMS Force 0.001998 0.001667 NO Maximum Displacement 1.274415 0.010000 NO RMS Displacement 0.249684 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H28N7O14P2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.855673 4.470415 -0.310453 2 6 0 -4.900752 4.302324 -1.217050 3 6 0 -3.426581 3.384285 0.430466 4 6 0 -5.038459 1.990205 -0.590966 5 6 0 6.817660 3.453128 -1.362515 6 6 0 5.184861 0.552215 1.441123 7 6 0 1.931756 -2.151715 -0.339515 8 6 0 -4.113980 -2.473442 1.218062 9 6 0 -5.506418 3.047013 -1.359443 10 6 0 6.016186 2.448777 0.972924 11 6 0 6.558861 3.751020 0.912109 12 6 0 5.967471 1.756266 -0.238878 13 6 0 3.324287 -2.029497 -0.911275 14 6 0 -3.608156 -1.109283 1.613446 15 6 0 4.405386 -2.681248 -0.032435 16 6 0 -4.162503 -0.485976 2.910002 17 6 0 5.663644 -1.929012 -0.528175 18 6 0 -4.115403 1.061341 2.610727 19 6 0 5.122407 -0.528961 -0.878543 20 6 0 -3.546995 1.061979 1.147958 21 6 0 -6.592519 2.922027 -2.406705 22 7 0 6.677055 4.539467 2.007027 23 7 0 -7.367680 1.804738 -2.369836 24 7 0 6.957318 4.232544 -0.279277 25 7 0 6.358583 2.198689 -1.438221 26 7 0 5.512983 1.681369 2.012415 27 7 0 5.437612 0.512786 0.077475 28 7 0 -4.022952 2.176719 0.287353 29 8 0 4.484269 -4.078559 -0.271177 30 8 0 -3.389354 -0.888613 3.998059 31 8 0 6.106126 -2.504468 -1.735082 32 8 0 -3.280147 1.691812 3.549085 33 8 0 -1.120330 -0.884857 -2.336817 34 8 0 -2.473632 -4.930145 -1.070176 35 8 0 -6.709903 3.799147 -3.245942 36 8 0 -0.842129 -0.580292 0.190584 37 8 0 -1.670105 -4.251521 1.328644 38 8 0 3.694923 -0.657110 -0.978917 39 8 0 -3.984535 -0.139825 0.598093 40 8 0 0.982892 -1.697586 -1.338390 41 8 0 -3.481904 -2.927720 0.009116 42 8 0 -1.100727 -2.947705 -0.862257 43 15 0 -0.532165 -1.431992 -0.975921 44 15 0 -2.153004 -3.805618 0.008585 45 1 0 -3.356870 5.426636 -0.190588 46 1 0 -5.256665 5.112415 -1.846844 47 1 0 -2.592543 3.421210 1.123323 48 1 0 -5.381981 0.966756 -0.660468 49 1 0 7.201349 3.875195 -2.290065 50 1 0 4.746913 -0.295199 1.953538 51 1 0 1.712164 -3.197783 -0.099561 52 1 0 1.832572 -1.530985 0.555904 53 1 0 -5.186238 -2.447835 1.001514 54 1 0 -3.925258 -3.173327 2.037330 55 1 0 3.360083 -2.501722 -1.902358 56 1 0 -2.515772 -1.121149 1.691147 57 1 0 4.216772 -2.471076 1.029746 58 1 0 -5.218958 -0.768507 3.036253 59 1 0 6.461435 -1.893258 0.227831 60 1 0 -5.126814 1.488298 2.631431 61 1 0 5.549182 -0.198742 -1.829078 62 1 0 -2.452823 1.109810 1.168939 63 1 0 7.154678 5.424366 1.917006 64 1 0 6.480780 4.164555 2.922679 65 1 0 -8.108974 1.745781 -3.058423 66 1 0 -7.429224 1.188356 -1.572739 67 1 0 4.666146 -4.532346 0.564495 68 1 0 -3.263652 -0.134032 4.596033 69 1 0 6.122271 -3.467584 -1.604154 70 1 0 -3.547515 2.614735 3.673500 71 1 0 -0.788057 -1.338035 -3.129495 72 1 0 -2.419934 -5.818176 -0.679175 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0770174 0.0332932 0.0275619 724 basis functions, 1392 primitive gaussians, 724 cartesian basis functions 172 alpha electrons 172 beta electrons nuclear repulsion energy 6050.8056321554 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2936.09224090 A.U. after 13 cycles Convg = 0.8680D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.016495086 RMS 0.001956918 Step number 15 out of a maximum of 413 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.55D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00122 0.00232 0.00316 0.00325 0.00558 Eigenvalues --- 0.00838 0.01012 0.01177 0.01213 0.01297 Eigenvalues --- 0.01335 0.01362 0.01601 0.01856 0.01868 Eigenvalues --- 0.01925 0.01951 0.01984 0.02017 0.02039 Eigenvalues --- 0.02047 0.02055 0.02082 0.02103 0.02186 Eigenvalues --- 0.02228 0.02274 0.02350 0.02367 0.02377 Eigenvalues --- 0.02434 0.02571 0.02691 0.02850 0.02955 Eigenvalues --- 0.03029 0.03082 0.03160 0.03213 0.03473 Eigenvalues --- 0.03564 0.03769 0.03791 0.04000 0.04306 Eigenvalues --- 0.04338 0.04864 0.04907 0.05045 0.05070 Eigenvalues --- 0.05227 0.05279 0.05346 0.05403 0.05426 Eigenvalues --- 0.05455 0.05509 0.05568 0.05598 0.05612 Eigenvalues --- 0.05665 0.05721 0.05765 0.05854 0.06005 Eigenvalues --- 0.06090 0.06197 0.06254 0.07058 0.07821 Eigenvalues --- 0.08327 0.08373 0.08789 0.09726 0.09979 Eigenvalues --- 0.11614 0.11906 0.12991 0.13304 0.13807 Eigenvalues --- 0.13939 0.14268 0.14338 0.14741 0.15311 Eigenvalues --- 0.15493 0.15647 0.15882 0.15919 0.15977 Eigenvalues --- 0.15978 0.15984 0.15995 0.15998 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16002 0.16006 Eigenvalues --- 0.16066 0.16095 0.16218 0.16677 0.16809 Eigenvalues --- 0.17345 0.17767 0.18938 0.19189 0.19598 Eigenvalues --- 0.19858 0.21527 0.21638 0.21973 0.22016 Eigenvalues --- 0.22081 0.22192 0.23422 0.23502 0.23580 Eigenvalues --- 0.23664 0.24417 0.24727 0.24870 0.24939 Eigenvalues --- 0.24979 0.24997 0.24998 0.25001 0.25062 Eigenvalues --- 0.25284 0.25457 0.25768 0.26132 0.26313 Eigenvalues --- 0.27554 0.27779 0.28014 0.28163 0.28292 Eigenvalues --- 0.28319 0.33850 0.33988 0.34007 0.34162 Eigenvalues --- 0.34183 0.34210 0.34225 0.34239 0.34250 Eigenvalues --- 0.34325 0.34330 0.34932 0.36084 0.36946 Eigenvalues --- 0.38290 0.38561 0.39015 0.39758 0.39908 Eigenvalues --- 0.40334 0.41075 0.41280 0.41444 0.41524 Eigenvalues --- 0.41620 0.43246 0.43614 0.43693 0.43762 Eigenvalues --- 0.43914 0.44141 0.44522 0.44737 0.44998 Eigenvalues --- 0.45628 0.48885 0.49498 0.50007 0.50379 Eigenvalues --- 0.50990 0.51173 0.51350 0.51368 0.51547 Eigenvalues --- 0.51878 0.53061 0.53400 0.54544 0.55800 Eigenvalues --- 0.56636 0.57423 0.60949 0.61065 0.61270 Eigenvalues --- 0.63330 0.64932 0.67333 0.72564 0.76900 Eigenvalues --- 0.79266 0.88391 0.89413 0.94022 0.94832 Eigenvalues --- 0.96328 0.99190 0.99848 1.00960 1.13717 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.845 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.81205 0.18795 Cosine: 0.845 > 0.500 Length: 1.183 GDIIS step was calculated using 2 of the last 15 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.886 Iteration 1 RMS(Cart)= 0.42814925 RMS(Int)= 0.01280902 Iteration 2 RMS(Cart)= 0.05565325 RMS(Int)= 0.00037320 Iteration 3 RMS(Cart)= 0.00064893 RMS(Int)= 0.00033376 Iteration 4 RMS(Cart)= 0.00000039 RMS(Int)= 0.00033376 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63369 0.00057 -0.00025 0.00202 0.00172 2.63540 R2 2.61354 0.00017 0.00043 -0.00219 -0.00177 2.61177 R3 2.05062 -0.00067 -0.00056 0.00182 0.00126 2.05188 R4 2.64758 -0.00008 0.00042 -0.00259 -0.00221 2.64537 R5 2.05239 -0.00042 -0.00054 0.00219 0.00165 2.05404 R6 2.55941 0.00055 -0.00080 0.00375 0.00299 2.56241 R7 2.05018 -0.00053 -0.00049 0.00189 0.00139 2.05158 R8 2.62283 0.00050 -0.00006 0.00094 0.00089 2.62372 R9 2.56160 -0.00116 0.00035 -0.00316 -0.00275 2.55885 R10 2.04430 0.00009 -0.00051 0.00330 0.00279 2.04709 R11 2.53561 0.00044 0.00013 -0.00022 -0.00003 2.53559 R12 2.52835 0.00001 -0.00005 0.00022 0.00022 2.52858 R13 2.05773 -0.00067 -0.00072 0.00269 0.00197 2.05970 R14 2.47044 0.00096 0.00037 -0.00099 -0.00063 2.46981 R15 2.62187 -0.00052 -0.00041 0.00180 0.00140 2.62327 R16 2.04621 -0.00037 -0.00049 0.00210 0.00161 2.04783 R17 2.85404 0.00022 0.00002 -0.00015 -0.00013 2.85391 R18 2.74129 0.00159 -0.00045 0.00766 0.00720 2.74849 R19 2.07014 -0.00018 0.00008 -0.00099 -0.00091 2.06923 R20 2.06743 -0.00002 -0.00009 0.00016 0.00007 2.06751 R21 2.84911 0.00040 0.00018 0.00197 0.00214 2.85126 R22 2.71716 -0.00139 -0.00174 0.01265 0.01091 2.72807 R23 2.06775 -0.00040 0.00030 -0.00349 -0.00319 2.06456 R24 2.06720 0.00017 0.00008 -0.00014 -0.00006 2.06714 R25 2.86092 0.00254 -0.00128 0.01288 0.01160 2.87252 R26 2.66849 0.00001 0.00004 -0.00029 -0.00030 2.66819 R27 2.63913 0.00012 0.00008 -0.00055 -0.00054 2.63860 R28 2.62030 -0.00027 -0.00051 0.00296 0.00244 2.62274 R29 2.55949 -0.00076 -0.00059 0.00228 0.00168 2.56117 R30 2.54239 -0.00003 0.00004 -0.00021 -0.00017 2.54222 R31 2.52625 -0.00031 0.00003 -0.00070 -0.00068 2.52557 R32 2.62330 -0.00108 -0.00054 0.00182 0.00128 2.62458 R33 2.90669 -0.00113 0.00006 -0.00368 -0.00362 2.90307 R34 2.68939 0.00015 0.00011 -0.00015 -0.00005 2.68934 R35 2.07571 0.00027 -0.00009 0.00090 0.00081 2.07652 R36 2.91341 0.00066 -0.00206 0.01246 0.01022 2.92363 R37 2.74658 -0.00011 -0.00118 0.00563 0.00476 2.75134 R38 2.06964 -0.00021 -0.00080 0.00099 0.00019 2.06983 R39 2.92440 -0.00052 -0.00149 0.00917 0.00769 2.93209 R40 2.68294 0.00026 0.00025 -0.00169 -0.00144 2.68151 R41 2.07696 -0.00014 -0.00001 -0.00014 -0.00014 2.07681 R42 2.97952 -0.00079 -0.00143 0.00447 0.00262 2.98214 R43 2.63462 0.00069 0.00089 -0.00308 -0.00220 2.63243 R44 2.08030 0.00058 0.00025 0.00038 0.00063 2.08092 R45 2.91278 0.00093 -0.00021 0.00321 0.00300 2.91578 R46 2.66147 0.00158 0.00120 -0.00283 -0.00163 2.65984 R47 2.07809 -0.00037 -0.00020 -0.00013 -0.00033 2.07776 R48 2.96559 -0.00337 0.00283 -0.02600 -0.02317 2.94243 R49 2.65617 0.00268 0.00004 0.00572 0.00575 2.66192 R50 2.07498 -0.00087 0.00007 -0.00234 -0.00227 2.07271 R51 2.73754 -0.00151 -0.00065 0.00023 -0.00042 2.73712 R52 2.71504 0.00021 0.00089 -0.00277 -0.00189 2.71315 R53 2.06551 -0.00005 -0.00003 -0.00001 -0.00004 2.06548 R54 2.80917 0.00100 0.00100 0.00030 0.00130 2.81047 R55 2.63081 -0.00053 -0.00100 0.00059 -0.00005 2.63077 R56 2.07004 0.00150 0.00065 -0.00091 -0.00025 2.06979 R57 2.57070 -0.00063 -0.00113 0.00538 0.00425 2.57495 R58 2.30472 0.00001 0.00034 -0.00237 -0.00203 2.30269 R59 1.90785 -0.00062 -0.00067 0.00295 0.00227 1.91012 R60 1.90619 -0.00057 -0.00068 0.00298 0.00230 1.90849 R61 1.91520 -0.00078 -0.00080 0.00335 0.00255 1.91775 R62 1.90767 -0.00055 -0.00072 0.00328 0.00256 1.91023 R63 1.82957 0.00025 -0.00013 0.00123 0.00110 1.83067 R64 1.83485 0.00180 -0.00024 0.00409 0.00385 1.83870 R65 1.83702 0.00151 0.00013 0.00136 0.00149 1.83851 R66 1.83094 -0.00015 0.00019 -0.00140 -0.00121 1.82973 R67 2.98633 0.01202 -0.00083 0.01762 0.01679 3.00311 R68 1.83616 0.00099 -0.00085 0.00624 0.00539 1.84155 R69 3.00644 0.00916 -0.00056 0.01425 0.01369 3.02013 R70 1.83641 0.00009 -0.00098 0.00601 0.00503 1.84144 R71 2.79156 0.00208 -0.00049 0.00335 0.00286 2.79442 R72 2.78667 0.00024 0.00007 0.00029 0.00035 2.78703 R73 2.98632 0.00634 -0.00107 0.01379 0.01271 2.99903 R74 3.00976 0.00703 -0.00073 0.01579 0.01506 3.02482 R75 3.06670 0.00526 0.00474 -0.01200 -0.00727 3.05943 R76 3.04807 0.00458 -0.00031 0.01373 0.01342 3.06149 A1 2.07879 -0.00007 0.00013 -0.00069 -0.00056 2.07823 A2 2.12096 0.00001 -0.00008 0.00053 0.00045 2.12140 A3 2.08316 0.00007 -0.00006 0.00019 0.00014 2.08329 A4 2.09248 0.00021 0.00013 -0.00013 -0.00003 2.09245 A5 2.13293 -0.00061 -0.00045 -0.00068 -0.00111 2.13181 A6 2.05749 0.00040 0.00032 0.00087 0.00120 2.05869 A7 2.10247 -0.00051 -0.00001 -0.00109 -0.00100 2.10147 A8 2.15785 -0.00025 -0.00096 0.00392 0.00292 2.16077 A9 2.02232 0.00076 0.00102 -0.00291 -0.00194 2.02038 A10 2.10200 0.00014 0.00060 -0.00314 -0.00250 2.09950 A11 2.18672 -0.00083 -0.00053 -0.00079 -0.00150 2.18522 A12 1.99291 0.00070 -0.00027 0.00556 0.00512 1.99803 A13 2.24723 -0.00006 -0.00027 0.00224 0.00153 2.24876 A14 2.01070 0.00029 0.00039 0.00123 0.00098 2.01169 A15 2.02208 0.00012 0.00034 0.00080 0.00050 2.02258 A16 1.99142 0.00001 -0.00024 0.00138 0.00113 1.99255 A17 2.17812 -0.00050 -0.00045 -0.00066 -0.00111 2.17702 A18 2.11362 0.00049 0.00070 -0.00071 -0.00001 2.11360 A19 1.89345 -0.00066 -0.00017 -0.00456 -0.00473 1.88872 A20 1.92306 -0.00012 -0.00047 0.00533 0.00486 1.92792 A21 1.92572 0.00052 0.00051 -0.00109 -0.00059 1.92513 A22 1.89510 0.00040 0.00021 0.00003 0.00025 1.89535 A23 1.90355 -0.00023 -0.00031 -0.00223 -0.00255 1.90101 A24 1.92233 0.00007 0.00021 0.00235 0.00255 1.92488 A25 1.93786 -0.01095 -0.00155 -0.00474 -0.00628 1.93158 A26 1.93852 0.00530 0.00053 0.01007 0.01056 1.94908 A27 1.90139 -0.00015 -0.00091 0.00438 0.00342 1.90481 A28 1.84603 0.00199 0.00061 -0.01057 -0.00994 1.83610 A29 1.93020 0.00480 0.00164 -0.00458 -0.00293 1.92727 A30 1.90948 -0.00077 -0.00025 0.00524 0.00492 1.91440 A31 2.07167 -0.00034 -0.00064 0.00246 0.00186 2.07353 A32 2.04250 -0.00005 -0.00033 0.00051 0.00016 2.04267 A33 2.16763 0.00038 0.00094 -0.00297 -0.00205 2.16558 A34 2.01897 0.00055 0.00022 0.00058 0.00074 2.01971 A35 2.32148 -0.00052 -0.00010 -0.00122 -0.00126 2.32022 A36 1.94270 -0.00003 -0.00013 0.00062 0.00050 1.94321 A37 2.13597 0.00023 0.00016 -0.00023 -0.00007 2.13590 A38 2.07376 -0.00022 -0.00015 0.00013 -0.00003 2.07373 A39 2.07337 -0.00001 -0.00000 0.00012 0.00012 2.07349 A40 2.21949 -0.00053 -0.00031 0.00030 -0.00002 2.21947 A41 1.83356 0.00029 0.00008 0.00015 0.00022 1.83378 A42 2.23010 0.00024 0.00022 -0.00039 -0.00016 2.22994 A43 1.97954 0.00052 0.00022 0.00277 0.00303 1.98258 A44 1.91363 -0.00010 0.00007 -0.00270 -0.00262 1.91100 A45 1.91435 -0.00020 0.00015 -0.00131 -0.00119 1.91317 A46 1.82628 -0.00036 -0.00053 0.00144 0.00085 1.82713 A47 1.88647 0.00012 0.00007 0.00194 0.00201 1.88848 A48 1.94250 0.00002 0.00001 -0.00204 -0.00201 1.94049 A49 2.05524 0.00026 0.00021 0.00755 0.00876 2.06400 A50 1.91074 0.00045 0.00005 0.00218 0.00251 1.91326 A51 1.92137 -0.00132 -0.00016 -0.00912 -0.00959 1.91178 A52 1.79745 0.00085 -0.00219 0.02077 0.01693 1.81438 A53 1.87901 0.00101 0.00316 -0.01368 -0.01066 1.86834 A54 1.89134 -0.00126 -0.00136 -0.00722 -0.00813 1.88321 A55 1.75430 0.00080 -0.00049 0.00565 0.00512 1.75942 A56 1.93906 -0.00041 0.00104 -0.00960 -0.00857 1.93049 A57 1.92894 -0.00047 -0.00008 -0.00485 -0.00495 1.92399 A58 1.95990 -0.00018 -0.00058 0.00927 0.00871 1.96861 A59 1.93496 -0.00021 -0.00034 0.00199 0.00168 1.93665 A60 1.93933 0.00045 0.00037 -0.00206 -0.00176 1.93757 A61 1.79917 -0.00199 -0.00254 0.00297 -0.00226 1.79691 A62 1.91789 0.00188 -0.00099 0.00973 0.00965 1.92755 A63 1.91533 0.00067 -0.00029 0.01507 0.01542 1.93075 A64 1.99872 -0.00121 0.00151 -0.02017 -0.01795 1.98077 A65 1.87790 0.00149 0.00077 0.00483 0.00634 1.88424 A66 1.94826 -0.00085 0.00120 -0.01011 -0.00958 1.93868 A67 1.80168 -0.00028 0.00069 -0.00403 -0.00336 1.79831 A68 1.90853 -0.00059 -0.00046 0.00491 0.00444 1.91298 A69 1.96648 0.00073 0.00089 0.00265 0.00356 1.97004 A70 1.86153 0.00077 -0.00081 0.00358 0.00278 1.86431 A71 1.96220 -0.00037 0.00006 -0.00512 -0.00504 1.95716 A72 1.95464 -0.00026 -0.00040 -0.00187 -0.00229 1.95235 A73 1.76007 0.00165 0.00047 -0.00098 -0.00322 1.75685 A74 1.90840 -0.00059 -0.00055 0.00413 0.00443 1.91283 A75 1.92890 -0.00067 0.00164 -0.01742 -0.01506 1.91384 A76 1.98980 -0.00051 -0.00097 0.01005 0.00994 1.99974 A77 1.92948 -0.00081 0.00057 -0.01031 -0.00926 1.92022 A78 1.93945 0.00092 -0.00094 0.01218 0.01073 1.95018 A79 2.01172 -0.00024 -0.00045 0.00021 -0.00020 2.01151 A80 1.85849 -0.00052 -0.00044 -0.00069 -0.00117 1.85732 A81 1.91239 0.00023 0.00061 -0.00056 0.00004 1.91243 A82 1.90332 0.00048 -0.00001 0.00277 0.00276 1.90608 A83 1.84595 0.00025 0.00070 -0.00020 0.00049 1.84644 A84 1.93278 -0.00021 -0.00043 -0.00160 -0.00201 1.93077 A85 2.00861 -0.00049 -0.00130 0.00091 0.00061 2.00922 A86 1.82758 0.00031 0.00282 -0.01586 -0.01447 1.81311 A87 1.92192 0.00035 -0.00173 0.01854 0.01667 1.93859 A88 1.89448 -0.00016 -0.00225 0.01302 0.01121 1.90569 A89 1.87356 -0.00041 0.00009 -0.00611 -0.00630 1.86726 A90 1.93820 0.00044 0.00253 -0.01116 -0.00811 1.93009 A91 2.04637 0.00009 0.00089 -0.00435 -0.00346 2.04291 A92 2.07794 -0.00123 -0.00034 -0.00179 -0.00213 2.07581 A93 2.15854 0.00114 -0.00054 0.00606 0.00552 2.16406 A94 2.07080 -0.00006 0.00056 -0.00504 -0.00501 2.06580 A95 2.09495 0.00010 0.00073 -0.00510 -0.00488 2.09006 A96 2.09297 -0.00022 0.00038 -0.00501 -0.00517 2.08779 A97 2.03326 0.00025 0.00055 -0.00259 -0.00220 2.03105 A98 2.16232 -0.00026 0.00036 -0.00437 -0.00416 2.15816 A99 2.04470 -0.00010 0.00048 -0.00419 -0.00387 2.04083 A100 2.06710 -0.00007 0.00022 -0.00127 -0.00092 2.06618 A101 1.93897 0.00040 0.00039 -0.00115 -0.00063 1.93834 A102 1.81471 -0.00040 0.00011 -0.00104 -0.00096 1.81375 A103 1.84217 0.00013 0.00018 -0.00094 -0.00077 1.84140 A104 2.25161 0.00007 -0.00019 0.00191 0.00171 2.25332 A105 2.18562 -0.00020 -0.00002 -0.00048 -0.00050 2.18512 A106 2.11884 0.00056 -0.00022 0.00255 0.00219 2.12103 A107 2.05606 0.00113 0.00426 -0.02185 -0.01798 2.03808 A108 2.10807 -0.00169 -0.00417 0.02031 0.01573 2.12380 A109 1.90349 0.00030 -0.00007 0.00287 0.00280 1.90629 A110 1.90497 -0.00246 0.00135 -0.02048 -0.01913 1.88584 A111 1.86985 -0.00185 -0.00107 -0.00327 -0.00434 1.86550 A112 1.92731 0.00022 -0.00142 0.00884 0.00742 1.93473 A113 1.99741 -0.00035 0.00048 -0.00927 -0.00878 1.98862 A114 1.94116 -0.00011 -0.00133 0.00197 0.00065 1.94181 A115 1.91925 0.00042 -0.00105 0.00955 0.00839 1.92765 A116 1.79107 -0.00102 -0.00031 -0.00127 -0.00248 1.78859 A117 2.11973 -0.00113 -0.00139 0.00161 0.00022 2.11995 A118 2.14268 -0.00599 -0.00118 -0.01410 -0.01528 2.12739 A119 2.43898 -0.01650 -0.00548 0.02414 0.01866 2.45764 A120 1.98484 -0.00071 0.00044 -0.00717 -0.00676 1.97808 A121 1.79004 -0.00021 0.00165 -0.00953 -0.00791 1.78213 A122 1.82688 -0.00117 -0.00173 0.00317 0.00145 1.82833 A123 2.07053 0.00086 -0.00110 0.00021 -0.00096 2.06956 A124 1.99289 -0.00061 0.00076 0.00676 0.00751 2.00040 A125 1.76704 0.00186 -0.00013 0.00692 0.00678 1.77381 A126 2.04795 -0.00136 -0.00030 0.00101 0.00071 2.04866 A127 1.79433 0.00614 -0.00112 0.00939 0.00826 1.80260 A128 1.71261 0.00501 0.00191 -0.00661 -0.00468 1.70793 A129 2.02595 0.00017 -0.00029 -0.00187 -0.00217 2.02379 A130 2.01584 0.00297 -0.00113 0.00898 0.00785 2.02369 A131 1.82486 -0.01316 0.00135 -0.01264 -0.01128 1.81357 D1 0.00794 0.00016 0.00051 0.00339 0.00385 0.01179 D2 -3.10710 0.00004 0.00030 0.00068 0.00095 -3.10614 D3 3.12376 0.00019 0.00013 0.00486 0.00502 3.12878 D4 0.00872 0.00006 -0.00008 0.00216 0.00212 0.01084 D5 -0.01193 -0.00003 0.00001 -0.00375 -0.00368 -0.01561 D6 3.09261 0.00022 0.00187 -0.00632 -0.00431 3.08830 D7 -3.12832 -0.00005 0.00038 -0.00519 -0.00482 -3.13314 D8 -0.02377 0.00019 0.00224 -0.00777 -0.00545 -0.02923 D9 -0.00702 -0.00017 -0.00076 -0.00133 -0.00211 -0.00912 D10 -3.09459 -0.00011 -0.00028 -0.00119 -0.00143 -3.09603 D11 3.10915 -0.00006 -0.00057 0.00123 0.00064 3.10979 D12 0.02158 -0.00001 -0.00009 0.00137 0.00131 0.02289 D13 0.01529 -0.00009 -0.00028 0.00208 0.00179 0.01707 D14 -3.10417 -0.00044 0.00412 -0.04962 -0.04513 3.13389 D15 -3.09203 -0.00029 -0.00197 0.00432 0.00227 -3.08975 D16 0.07171 -0.00065 0.00242 -0.04737 -0.04465 0.02706 D17 0.01007 0.00005 0.00050 -0.00043 0.00014 0.01021 D18 3.09348 -0.00003 -0.00006 -0.00044 -0.00050 3.09298 D19 -3.06823 -0.00013 0.00399 -0.03406 -0.02991 -3.09814 D20 0.01518 -0.00021 0.00342 -0.03408 -0.03055 -0.01537 D21 -0.01435 0.00007 0.00001 0.00007 0.00004 -0.01431 D22 3.10444 0.00048 -0.00428 0.05276 0.04883 -3.12991 D23 3.07062 0.00019 -0.00313 0.02999 0.02682 3.09743 D24 -0.09377 0.00059 -0.00742 0.08268 0.07561 -0.01816 D25 -0.03986 0.00209 0.00433 0.02252 0.02687 -0.01299 D26 -3.09148 -0.00297 -0.00542 -0.03799 -0.04342 -3.13491 D27 0.04241 -0.00212 -0.00416 -0.02471 -0.02889 0.01352 D28 3.09354 0.00296 0.00564 0.03615 0.04179 3.13534 D29 0.00037 0.00044 0.00130 0.00605 0.00735 0.00772 D30 -3.13439 0.00020 0.00040 0.00489 0.00528 -3.12911 D31 -0.01192 -0.00023 -0.00074 -0.00004 -0.00079 -0.01271 D32 -3.06269 -0.00033 -0.00039 -0.00584 -0.00623 -3.06892 D33 3.12311 -0.00001 0.00012 0.00107 0.00120 3.12431 D34 0.07235 -0.00011 0.00048 -0.00472 -0.00425 0.06810 D35 -2.98625 -0.00039 0.00241 -0.02756 -0.02516 -3.01142 D36 1.26270 -0.00020 0.00290 -0.02928 -0.02635 1.23636 D37 -0.87528 -0.00003 0.00275 -0.02413 -0.02138 -0.89666 D38 -0.91381 -0.00037 0.00229 -0.02716 -0.02489 -0.93870 D39 -2.94804 -0.00018 0.00279 -0.02888 -0.02607 -2.97411 D40 1.19716 -0.00001 0.00264 -0.02373 -0.02110 1.17605 D41 1.21263 -0.00002 0.00259 -0.02140 -0.01883 1.19380 D42 -0.82160 0.00018 0.00308 -0.02312 -0.02001 -0.84161 D43 -2.95959 0.00035 0.00293 -0.01797 -0.01504 -2.97463 D44 -2.93436 0.00035 -0.00686 0.06162 0.05475 -2.87961 D45 1.25882 0.00064 -0.00633 0.05783 0.05150 1.31032 D46 -0.83621 0.00045 -0.00653 0.05628 0.04976 -0.78644 D47 -3.11830 -0.00064 -0.01817 -0.07784 -0.09641 3.06848 D48 1.12117 -0.00227 -0.01548 -0.11180 -0.12680 0.99438 D49 -0.95620 -0.00020 -0.01376 -0.09876 -0.11262 -1.06882 D50 1.11592 0.00047 -0.01829 -0.06805 -0.08670 1.02922 D51 -0.92779 -0.00116 -0.01560 -0.10201 -0.11708 -1.04488 D52 -3.00516 0.00090 -0.01387 -0.08897 -0.10291 -3.10807 D53 -0.98849 -0.00180 -0.01772 -0.08371 -0.10184 -1.09034 D54 -3.03221 -0.00343 -0.01503 -0.11767 -0.13223 3.11875 D55 1.17361 -0.00136 -0.01330 -0.10462 -0.11806 1.05555 D56 1.60222 -0.00626 0.00581 -0.11740 -0.11161 1.49061 D57 -2.57639 -0.00471 0.00596 -0.11437 -0.10839 -2.68477 D58 -0.51072 -0.00197 0.00690 -0.11666 -0.10977 -0.62049 D59 -2.91344 0.00003 -0.00334 0.02091 0.01755 -2.89589 D60 0.25482 -0.00005 -0.00408 0.02400 0.01989 0.27470 D61 0.28544 0.00011 -0.00277 0.02086 0.01812 0.30356 D62 -2.82949 0.00003 -0.00352 0.02395 0.02046 -2.80903 D63 -3.13535 -0.00021 0.00003 -0.00334 -0.00331 -3.13866 D64 0.02132 -0.00050 -0.00123 -0.00439 -0.00562 0.01570 D65 -0.00284 -0.00017 -0.00028 -0.00602 -0.00631 -0.00915 D66 -3.12935 -0.00046 -0.00155 -0.00707 -0.00862 -3.13797 D67 -0.01755 0.00035 0.00125 0.00062 0.00187 -0.01568 D68 3.11566 0.00039 0.00073 0.00795 0.00867 3.12433 D69 3.13117 0.00032 0.00150 0.00273 0.00423 3.13540 D70 -0.01880 0.00036 0.00097 0.01006 0.01104 -0.00777 D71 -3.12116 -0.00053 -0.00109 -0.00736 -0.00844 -3.12961 D72 0.01165 -0.00049 -0.00139 -0.00995 -0.01134 0.00030 D73 3.03861 -0.00049 0.00151 -0.02211 -0.02053 3.01808 D74 0.13299 0.00036 -0.00756 0.05044 0.04281 0.17580 D75 -0.11806 -0.00021 0.00277 -0.02106 -0.01822 -0.13628 D76 -3.02368 0.00064 -0.00630 0.05149 0.04512 -2.97855 D77 0.00335 -0.00054 -0.00117 -0.00558 -0.00674 -0.00339 D78 -3.12371 -0.00082 -0.00239 -0.00659 -0.00897 -3.13268 D79 -0.01160 0.00082 0.00118 0.01231 0.01347 0.00187 D80 3.14023 0.00077 0.00182 0.00335 0.00516 -3.13780 D81 0.01774 -0.00009 -0.00017 -0.00597 -0.00614 0.01160 D82 3.07295 0.00003 -0.00052 -0.00030 -0.00082 3.07212 D83 -3.13230 -0.00005 -0.00070 0.00142 0.00072 -3.13158 D84 -0.07709 0.00006 -0.00105 0.00709 0.00603 -0.07106 D85 -2.76132 0.00005 -0.00242 0.01833 0.01589 -2.74543 D86 1.44449 -0.00000 -0.00192 0.00865 0.00675 1.45125 D87 -0.71674 0.00004 -0.00309 0.02157 0.01845 -0.69829 D88 -0.67642 -0.00002 -0.00257 0.01748 0.01489 -0.66153 D89 -2.75379 -0.00007 -0.00207 0.00780 0.00575 -2.74803 D90 1.36816 -0.00002 -0.00324 0.02072 0.01746 1.38562 D91 1.39527 -0.00012 -0.00280 0.01679 0.01397 1.40923 D92 -0.68210 -0.00017 -0.00230 0.00712 0.00483 -0.67728 D93 -2.84334 -0.00013 -0.00347 0.02004 0.01653 -2.82681 D94 2.65408 0.00028 0.00417 -0.02499 -0.02083 2.63325 D95 0.52539 -0.00008 0.00419 -0.02769 -0.02354 0.50185 D96 -1.50794 -0.00003 0.00441 -0.02980 -0.02540 -1.53334 D97 -2.60942 -0.00160 -0.02089 0.12206 0.10095 -2.50847 D98 1.53592 0.00002 -0.02072 0.13918 0.11854 1.65447 D99 -0.61272 -0.00061 -0.02138 0.13536 0.11360 -0.49912 D100 -0.50570 -0.00025 -0.02233 0.14471 0.12241 -0.38329 D101 -2.64355 0.00137 -0.02216 0.16183 0.14001 -2.50354 D102 1.49100 0.00074 -0.02282 0.15801 0.13507 1.62606 D103 1.49058 -0.00088 -0.02361 0.14060 0.11661 1.60719 D104 -0.64727 0.00074 -0.02345 0.15772 0.13421 -0.51306 D105 -2.79591 0.00011 -0.02411 0.15390 0.12926 -2.66664 D106 3.06434 0.00120 0.00700 -0.03842 -0.03192 3.03242 D107 0.86432 0.00013 0.00804 -0.06117 -0.05438 0.80994 D108 -1.12301 -0.00089 0.00603 -0.05253 -0.04689 -1.16990 D109 0.57481 0.00008 0.00011 -0.00045 -0.00037 0.57444 D110 -1.40168 -0.00042 0.00088 -0.00457 -0.00370 -1.40538 D111 2.69585 -0.00016 0.00110 -0.00778 -0.00670 2.68915 D112 2.63697 -0.00002 0.00079 -0.00444 -0.00366 2.63331 D113 0.66047 -0.00052 0.00156 -0.00856 -0.00699 0.65348 D114 -1.52518 -0.00026 0.00179 -0.01177 -0.00999 -1.53517 D115 -1.46531 0.00027 0.00058 0.00135 0.00193 -1.46338 D116 2.84139 -0.00022 0.00135 -0.00277 -0.00140 2.83998 D117 0.65573 0.00004 0.00158 -0.00598 -0.00440 0.65133 D118 -2.49960 -0.00014 0.02080 -0.15989 -0.13913 -2.63874 D119 1.83421 -0.00077 0.02112 -0.16647 -0.14530 1.68890 D120 -0.34430 -0.00071 0.02173 -0.17452 -0.15279 -0.49709 D121 0.01403 -0.00006 0.02637 -0.16559 -0.13910 -0.12507 D122 -2.08762 -0.00008 0.02747 -0.17834 -0.15070 -2.23833 D123 2.05532 -0.00040 0.02794 -0.18494 -0.15717 1.89815 D124 2.09676 0.00029 0.02429 -0.16235 -0.13812 1.95864 D125 -0.00490 0.00027 0.02539 -0.17510 -0.14973 -0.15462 D126 -2.14514 -0.00004 0.02586 -0.18170 -0.15619 -2.30133 D127 -2.00957 -0.00050 0.02756 -0.18596 -0.15811 -2.16768 D128 2.17196 -0.00053 0.02866 -0.19871 -0.16972 2.00224 D129 0.03172 -0.00084 0.02913 -0.20531 -0.17618 -0.14446 D130 2.43214 -0.00164 0.02207 -0.16991 -0.14898 2.28316 D131 0.41729 0.00034 0.02501 -0.16779 -0.14151 0.27577 D132 -1.72189 -0.00006 0.02182 -0.15084 -0.12916 -1.85105 D133 1.82033 0.00030 0.00175 -0.01128 -0.00950 1.81083 D134 -0.29272 0.00022 0.00237 -0.01443 -0.01202 -0.30474 D135 -2.38384 0.00065 0.00280 -0.01181 -0.00897 -2.39281 D136 -2.45240 -0.00017 0.00122 -0.00613 -0.00491 -2.45731 D137 1.71774 -0.00025 0.00184 -0.00928 -0.00743 1.71030 D138 -0.37338 0.00017 0.00227 -0.00666 -0.00438 -0.37776 D139 -0.30360 -0.00020 0.00020 -0.00922 -0.00902 -0.31262 D140 -2.41665 -0.00028 0.00082 -0.01237 -0.01154 -2.42819 D141 1.77542 0.00014 0.00125 -0.00975 -0.00849 1.76693 D142 -0.82945 0.00063 -0.00403 0.06824 0.06421 -0.76524 D143 -2.76663 0.00084 -0.00423 0.06890 0.06468 -2.70195 D144 1.36305 0.00094 -0.00350 0.07401 0.07050 1.43356 D145 2.58761 0.00013 -0.02485 0.14573 0.12093 2.70854 D146 0.50931 0.00039 -0.02325 0.13991 0.11657 0.62588 D147 -1.57550 -0.00048 -0.02696 0.15268 0.12606 -1.44945 D148 -1.65297 0.00020 -0.02565 0.15447 0.12866 -1.52431 D149 2.55191 0.00046 -0.02405 0.14865 0.12430 2.67621 D150 0.46710 -0.00042 -0.02776 0.16141 0.13379 0.60089 D151 0.54675 0.00037 -0.02721 0.17032 0.14333 0.69008 D152 -1.53156 0.00063 -0.02561 0.16450 0.13898 -1.39258 D153 2.66682 -0.00025 -0.02932 0.17726 0.14846 2.81528 D154 -2.66723 0.00217 -0.01579 0.18581 0.16889 -2.49834 D155 1.66117 0.00079 -0.01549 0.17883 0.16445 1.82562 D156 -0.53330 0.00153 -0.01472 0.17472 0.16001 -0.37329 D157 -0.96136 0.00016 0.00461 -0.01480 -0.01018 -0.97155 D158 2.28740 0.00002 0.00502 -0.02166 -0.01663 2.27078 D159 1.12716 -0.00032 0.00374 -0.01351 -0.00979 1.11737 D160 -1.90726 -0.00045 0.00415 -0.02036 -0.01624 -1.92349 D161 -3.07681 -0.00017 0.00361 -0.01408 -0.01046 -3.08727 D162 0.17196 -0.00031 0.00402 -0.02093 -0.01691 0.15505 D163 -0.14244 -0.00005 -0.00425 0.02739 0.02318 -0.11926 D164 -2.32346 0.00028 -0.00343 0.02590 0.02250 -2.30096 D165 1.93541 -0.00020 -0.00402 0.02542 0.02143 1.95684 D166 1.39971 0.00024 0.01207 -0.05809 -0.04565 1.35406 D167 -1.71989 -0.00014 0.01633 -0.10921 -0.09247 -1.81235 D168 -2.84276 0.00023 0.01329 -0.06852 -0.05578 -2.89854 D169 0.32083 -0.00016 0.01754 -0.11964 -0.10260 0.21823 D170 -0.74639 0.00043 0.01510 -0.07806 -0.06285 -0.80924 D171 2.41720 0.00005 0.01936 -0.12919 -0.10967 2.30753 D172 -0.86373 0.00014 0.01070 -0.05300 -0.04117 -0.90490 D173 -3.01740 0.00063 0.01184 -0.05193 -0.03949 -3.05689 D174 1.21011 0.00096 0.01165 -0.04595 -0.03388 1.17624 D175 3.11046 -0.00017 0.00096 -0.00927 -0.00829 3.10217 D176 0.28901 0.00023 -0.00445 0.03186 0.02739 0.31640 D177 -0.05914 -0.00013 0.00174 -0.01266 -0.01090 -0.07004 D178 -2.88059 0.00027 -0.00366 0.02847 0.02478 -2.85581 D179 2.95120 0.00085 -0.00023 -0.01108 -0.01127 2.93993 D180 0.69347 0.00037 -0.00038 0.00047 0.00006 0.69353 D181 -1.14536 -0.00121 -0.00025 -0.00478 -0.00503 -1.15039 D182 0.13251 -0.00070 0.00279 -0.03604 -0.03325 0.09926 D183 -2.11347 -0.00515 0.00431 -0.04219 -0.03789 -2.15136 D184 2.30175 0.00589 0.00261 -0.02913 -0.02651 2.27524 D185 3.08522 0.00043 -0.00536 0.02523 0.01989 3.10511 D186 0.88181 0.00097 -0.00659 0.04259 0.03599 0.91779 D187 -1.31316 -0.00031 -0.00678 0.02798 0.02119 -1.29197 D188 2.36496 0.00156 0.00165 0.00521 0.00688 2.37184 D189 0.10536 -0.00181 0.00315 -0.00252 0.00065 0.10601 D190 -2.13709 0.00508 0.00373 -0.00257 0.00113 -2.13596 D191 -1.91846 -0.00113 -0.00859 0.02985 0.02126 -1.89720 D192 0.26308 -0.00327 -0.00882 0.02737 0.01853 0.28161 D193 2.50882 -0.00119 -0.00982 0.03687 0.02708 2.53589 D194 2.68940 -0.00209 -0.01610 0.07034 0.05425 2.74365 D195 -1.40172 0.00123 -0.01574 0.07166 0.05594 -1.34578 D196 0.84684 -0.00722 -0.01583 0.06525 0.04940 0.89624 Item Value Threshold Converged? Maximum Force 0.016495 0.002500 NO RMS Force 0.001957 0.001667 NO Maximum Displacement 2.805953 0.010000 NO RMS Displacement 0.462282 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H28N7O14P2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.712383 4.538785 -0.108735 2 6 0 -3.455945 4.524225 -1.288481 3 6 0 -2.706746 3.414799 0.695499 4 6 0 -4.157126 2.283496 -0.790726 5 6 0 6.653408 3.179073 -1.040989 6 6 0 4.897053 0.132892 1.522982 7 6 0 1.597586 -2.336909 -0.411874 8 6 0 -4.531105 -2.230374 1.196419 9 6 0 -4.193338 3.385670 -1.634287 10 6 0 5.787144 2.033567 1.203069 11 6 0 6.361527 3.322755 1.243843 12 6 0 5.733057 1.433835 -0.056698 13 6 0 2.984897 -2.223823 -0.997844 14 6 0 -3.848927 -0.973956 1.678693 15 6 0 4.058464 -2.961203 -0.183133 16 6 0 -4.438968 -0.246635 2.910129 17 6 0 5.336087 -2.204558 -0.633261 18 6 0 -4.212801 1.276216 2.563554 19 6 0 4.823971 -0.769008 -0.873403 20 6 0 -3.356643 1.152884 1.268858 21 6 0 -4.930821 3.417361 -2.963095 22 7 0 6.484709 4.026323 2.395666 23 7 0 -5.873473 2.455813 -3.171730 24 7 0 6.788923 3.878808 0.095833 25 7 0 6.147713 1.952732 -1.216428 26 7 0 5.258172 1.202838 2.180988 27 7 0 5.159457 0.187813 0.160943 28 7 0 -3.429134 2.320395 0.350417 29 8 0 4.086221 -4.338297 -0.524275 30 8 0 -3.789259 -0.653826 4.073133 31 8 0 5.762900 -2.698584 -1.880221 32 8 0 -3.561841 1.913626 3.637885 33 8 0 -1.411361 -0.753974 -2.263000 34 8 0 -2.958835 -4.786004 -1.064600 35 8 0 -4.631387 4.267195 -3.783420 36 8 0 -1.027508 -0.535300 0.262621 37 8 0 -2.193570 -4.125274 1.359250 38 8 0 3.395660 -0.861303 -0.986287 39 8 0 -3.879768 0.033289 0.627840 40 8 0 0.656238 -1.757055 -1.356877 41 8 0 -3.908286 -2.716784 -0.011708 42 8 0 -1.512247 -2.851992 -0.832850 43 15 0 -0.826717 -1.388427 -0.928401 44 15 0 -2.620067 -3.666171 0.024165 45 1 0 -2.121498 5.402852 0.179742 46 1 0 -3.470019 5.367909 -1.973653 47 1 0 -2.118613 3.324822 1.603595 48 1 0 -4.654826 1.339195 -0.975303 49 1 0 7.022121 3.674687 -1.938985 50 1 0 4.427712 -0.736594 1.968000 51 1 0 1.332656 -3.387774 -0.255361 52 1 0 1.537919 -1.786075 0.531538 53 1 0 -5.573568 -2.045444 0.926849 54 1 0 -4.482876 -2.989113 1.982911 55 1 0 2.988593 -2.630987 -2.018464 56 1 0 -2.799742 -1.191080 1.906210 57 1 0 3.879465 -2.825207 0.892633 58 1 0 -5.523914 -0.421284 2.980725 59 1 0 6.139189 -2.237877 0.116956 60 1 0 -5.175352 1.749135 2.333589 61 1 0 5.258392 -0.374715 -1.795611 62 1 0 -2.299040 1.000000 1.509171 63 1 0 7.001399 4.894828 2.374891 64 1 0 6.302354 3.575016 3.280554 65 1 0 -6.384245 2.507708 -4.047114 66 1 0 -6.290149 1.909584 -2.430223 67 1 0 4.388223 -4.850351 0.240626 68 1 0 -3.532757 0.142581 4.569793 69 1 0 5.699680 -3.668443 -1.836593 70 1 0 -3.892789 2.816002 3.754926 71 1 0 -1.132680 -1.214966 -3.075091 72 1 0 -2.924411 -5.678792 -0.675641 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0741723 0.0371498 0.0306362 724 basis functions, 1392 primitive gaussians, 724 cartesian basis functions 172 alpha electrons 172 beta electrons nuclear repulsion energy 6136.6256792952 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2936.09559424 A.U. after 16 cycles Convg = 0.1583D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.012289614 RMS 0.001274876 Step number 16 out of a maximum of 413 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.08D+00 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00148 0.00232 0.00315 0.00347 0.00556 Eigenvalues --- 0.00803 0.00867 0.01120 0.01185 0.01299 Eigenvalues --- 0.01347 0.01378 0.01613 0.01862 0.01869 Eigenvalues --- 0.01933 0.01958 0.01984 0.02012 0.02037 Eigenvalues --- 0.02052 0.02065 0.02085 0.02102 0.02186 Eigenvalues --- 0.02227 0.02274 0.02351 0.02363 0.02378 Eigenvalues --- 0.02433 0.02602 0.02694 0.02851 0.02957 Eigenvalues --- 0.03029 0.03043 0.03196 0.03246 0.03464 Eigenvalues --- 0.03600 0.03768 0.03841 0.04038 0.04294 Eigenvalues --- 0.04312 0.04833 0.04888 0.05042 0.05088 Eigenvalues --- 0.05244 0.05298 0.05351 0.05416 0.05435 Eigenvalues --- 0.05473 0.05508 0.05534 0.05568 0.05603 Eigenvalues --- 0.05648 0.05693 0.05848 0.05918 0.06054 Eigenvalues --- 0.06180 0.06223 0.06432 0.07086 0.07827 Eigenvalues --- 0.08353 0.08376 0.08699 0.09770 0.09895 Eigenvalues --- 0.11607 0.11932 0.13024 0.13295 0.13783 Eigenvalues --- 0.13944 0.14230 0.14394 0.14779 0.15254 Eigenvalues --- 0.15404 0.15679 0.15876 0.15935 0.15979 Eigenvalues --- 0.15991 0.15995 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16008 0.16017 Eigenvalues --- 0.16061 0.16108 0.16242 0.16667 0.16998 Eigenvalues --- 0.17393 0.17874 0.18935 0.19268 0.19505 Eigenvalues --- 0.19801 0.21319 0.21881 0.22016 0.22072 Eigenvalues --- 0.22175 0.22762 0.23420 0.23500 0.23579 Eigenvalues --- 0.23735 0.24344 0.24749 0.24875 0.24931 Eigenvalues --- 0.24973 0.24999 0.25000 0.25005 0.25057 Eigenvalues --- 0.25292 0.25681 0.25752 0.26043 0.26214 Eigenvalues --- 0.27589 0.27824 0.28103 0.28160 0.28312 Eigenvalues --- 0.28398 0.33849 0.33981 0.34006 0.34161 Eigenvalues --- 0.34181 0.34212 0.34225 0.34247 0.34251 Eigenvalues --- 0.34327 0.34340 0.34916 0.35951 0.36949 Eigenvalues --- 0.38290 0.38781 0.39054 0.39751 0.39915 Eigenvalues --- 0.40255 0.40938 0.41425 0.41458 0.41527 Eigenvalues --- 0.41670 0.43249 0.43612 0.43692 0.43754 Eigenvalues --- 0.43910 0.44103 0.44399 0.44729 0.44817 Eigenvalues --- 0.45782 0.48862 0.49493 0.50022 0.50382 Eigenvalues --- 0.50989 0.51120 0.51236 0.51368 0.51481 Eigenvalues --- 0.51886 0.52721 0.53158 0.53793 0.55766 Eigenvalues --- 0.56587 0.57286 0.60950 0.61067 0.61270 Eigenvalues --- 0.62609 0.64079 0.65192 0.72608 0.76894 Eigenvalues --- 0.79557 0.86388 0.89333 0.93949 0.94811 Eigenvalues --- 0.96251 0.99201 0.99829 1.01075 1.08429 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.864 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.17963 -0.17963 Cosine: 0.864 > 0.500 Length: 1.157 GDIIS step was calculated using 2 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.15578668 RMS(Int)= 0.00442850 Iteration 2 RMS(Cart)= 0.00788179 RMS(Int)= 0.00017864 Iteration 3 RMS(Cart)= 0.00009590 RMS(Int)= 0.00015872 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00015872 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63540 0.00027 0.00031 0.00087 0.00114 2.63654 R2 2.61177 0.00069 -0.00032 0.00110 0.00079 2.61255 R3 2.05188 -0.00115 0.00023 -0.00139 -0.00116 2.05072 R4 2.64537 0.00011 -0.00040 -0.00075 -0.00120 2.64417 R5 2.05404 -0.00104 0.00030 -0.00085 -0.00055 2.05349 R6 2.56241 -0.00002 0.00054 -0.00030 0.00029 2.56270 R7 2.05158 -0.00121 0.00025 -0.00149 -0.00124 2.05034 R8 2.62372 0.00010 0.00016 -0.00035 -0.00020 2.62353 R9 2.55885 -0.00158 -0.00049 -0.00464 -0.00509 2.55376 R10 2.04709 -0.00089 0.00050 -0.00005 0.00045 2.04754 R11 2.53559 0.00034 -0.00001 0.00041 0.00050 2.53609 R12 2.52858 -0.00017 0.00004 -0.00075 -0.00061 2.52797 R13 2.05970 -0.00141 0.00035 -0.00162 -0.00127 2.05843 R14 2.46981 0.00121 -0.00011 0.00184 0.00173 2.47154 R15 2.62327 -0.00107 0.00025 -0.00092 -0.00065 2.62261 R16 2.04783 -0.00098 0.00029 -0.00077 -0.00048 2.04734 R17 2.85391 0.00036 -0.00002 0.00063 0.00061 2.85452 R18 2.74849 -0.00043 0.00129 0.00594 0.00723 2.75573 R19 2.06923 -0.00014 -0.00016 -0.00078 -0.00095 2.06828 R20 2.06751 -0.00001 0.00001 -0.00011 -0.00010 2.06741 R21 2.85126 0.00001 0.00039 0.00077 0.00116 2.85242 R22 2.72807 -0.00220 0.00196 0.00413 0.00609 2.73416 R23 2.06456 0.00033 -0.00057 0.00001 -0.00056 2.06400 R24 2.06714 -0.00012 -0.00001 -0.00030 -0.00032 2.06682 R25 2.87252 -0.00044 0.00208 0.00844 0.01052 2.88304 R26 2.66819 0.00002 -0.00005 -0.00003 -0.00017 2.66801 R27 2.63860 0.00015 -0.00010 -0.00013 -0.00033 2.63827 R28 2.62274 -0.00105 0.00044 0.00006 0.00048 2.62322 R29 2.56117 -0.00087 0.00030 -0.00041 -0.00011 2.56107 R30 2.54222 0.00016 -0.00003 0.00013 0.00011 2.54232 R31 2.52557 0.00001 -0.00012 -0.00089 -0.00103 2.52454 R32 2.62458 -0.00145 0.00023 -0.00202 -0.00178 2.62280 R33 2.90307 -0.00060 -0.00065 -0.00383 -0.00446 2.89861 R34 2.68934 0.00010 -0.00001 -0.00095 -0.00095 2.68839 R35 2.07652 0.00011 0.00015 0.00109 0.00123 2.07775 R36 2.92363 0.00083 0.00184 0.00468 0.00646 2.93009 R37 2.75134 -0.00201 0.00086 -0.00357 -0.00268 2.74867 R38 2.06983 0.00029 0.00003 0.00003 0.00006 2.06989 R39 2.93209 -0.00276 0.00138 -0.00479 -0.00341 2.92868 R40 2.68151 0.00014 -0.00026 -0.00100 -0.00126 2.68025 R41 2.07681 0.00012 -0.00003 0.00055 0.00052 2.07733 R42 2.98214 -0.00031 0.00047 -0.00175 -0.00132 2.98082 R43 2.63243 0.00339 -0.00039 0.00793 0.00754 2.63996 R44 2.08092 -0.00022 0.00011 0.00070 0.00081 2.08173 R45 2.91578 0.00037 0.00054 0.00587 0.00639 2.92217 R46 2.65984 0.00187 -0.00029 0.00471 0.00442 2.66426 R47 2.07776 -0.00017 -0.00006 -0.00091 -0.00097 2.07680 R48 2.94243 -0.00264 -0.00416 -0.01895 -0.02306 2.91937 R49 2.66192 0.00151 0.00103 0.00585 0.00688 2.66880 R50 2.07271 -0.00082 -0.00041 -0.00316 -0.00357 2.06915 R51 2.73712 -0.00123 -0.00007 -0.00555 -0.00562 2.73150 R52 2.71315 0.00015 -0.00034 0.00042 0.00006 2.71321 R53 2.06548 -0.00008 -0.00001 -0.00004 -0.00005 2.06543 R54 2.81047 -0.00067 0.00023 0.00672 0.00695 2.81742 R55 2.63077 -0.00168 -0.00001 -0.00789 -0.00787 2.62289 R56 2.06979 0.00078 -0.00005 0.00203 0.00198 2.07177 R57 2.57495 -0.00229 0.00076 -0.00110 -0.00033 2.57462 R58 2.30269 0.00048 -0.00037 -0.00039 -0.00075 2.30193 R59 1.91012 -0.00145 0.00041 -0.00037 0.00004 1.91016 R60 1.90849 -0.00142 0.00041 -0.00033 0.00008 1.90857 R61 1.91775 -0.00188 0.00046 -0.00102 -0.00056 1.91719 R62 1.91023 -0.00163 0.00046 -0.00069 -0.00023 1.91000 R63 1.83067 0.00039 0.00020 0.00116 0.00136 1.83203 R64 1.83870 0.00134 0.00069 0.00417 0.00486 1.84356 R65 1.83851 0.00116 0.00027 0.00326 0.00353 1.84204 R66 1.82973 -0.00003 -0.00022 -0.00062 -0.00083 1.82889 R67 3.00311 0.00694 0.00302 0.02292 0.02593 3.02905 R68 1.84155 -0.00156 0.00097 0.00242 0.00339 1.84495 R69 3.02013 0.00288 0.00246 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-0.38329 -0.00051 0.02199 0.00835 0.03026 -0.35303 D101 -2.50354 -0.00021 0.02515 0.02138 0.04662 -2.45692 D102 1.62606 -0.00002 0.02426 0.03070 0.05484 1.68091 D103 1.60719 0.00012 0.02095 0.02500 0.04581 1.65300 D104 -0.51306 0.00043 0.02411 0.03803 0.06218 -0.45088 D105 -2.66664 0.00061 0.02322 0.04736 0.07040 -2.59625 D106 3.03242 0.00050 -0.00573 -0.03786 -0.04384 2.98858 D107 0.80994 0.00062 -0.00977 -0.02856 -0.03874 0.77120 D108 -1.16990 -0.00042 -0.00842 -0.05107 -0.05969 -1.22959 D109 0.57444 0.00003 -0.00007 -0.01115 -0.01124 0.56320 D110 -1.40538 -0.00038 -0.00066 -0.01971 -0.02038 -1.42576 D111 2.68915 0.00005 -0.00120 -0.01781 -0.01903 2.67012 D112 2.63331 -0.00017 -0.00066 -0.01439 -0.01506 2.61824 D113 0.65348 -0.00058 -0.00126 -0.02295 -0.02420 0.62929 D114 -1.53517 -0.00015 -0.00179 -0.02105 -0.02285 -1.55803 D115 -1.46338 0.00001 0.00035 -0.01093 -0.01059 -1.47397 D116 2.83998 -0.00040 -0.00025 -0.01948 -0.01972 2.82026 D117 0.65133 0.00003 -0.00079 -0.01758 -0.01838 0.63295 D118 -2.63874 -0.00031 -0.02499 -0.03481 -0.05982 -2.69856 D119 1.68890 -0.00038 -0.02610 -0.03437 -0.06045 1.62846 D120 -0.49709 -0.00024 -0.02745 -0.03413 -0.06158 -0.55868 D121 -0.12507 0.00011 -0.02499 0.01370 -0.01128 -0.13635 D122 -2.23833 0.00094 -0.02707 0.02303 -0.00411 -2.24244 D123 1.89815 -0.00011 -0.02823 0.00995 -0.01838 1.87977 D124 1.95864 0.00049 -0.02481 0.01461 -0.01012 1.94852 D125 -0.15462 0.00132 -0.02690 0.02394 -0.00295 -0.15757 D126 -2.30133 0.00027 -0.02806 0.01086 -0.01722 -2.31855 D127 -2.16768 0.00002 -0.02840 0.00022 -0.02811 -2.19579 D128 2.00224 0.00084 -0.03049 0.00955 -0.02094 1.98131 D129 -0.14446 -0.00020 -0.03165 -0.00353 -0.03521 -0.17967 D130 2.28316 -0.00039 -0.02676 0.03377 0.00670 2.28986 D131 0.27577 0.00175 -0.02542 0.04709 0.02217 0.29794 D132 -1.85105 0.00066 -0.02320 0.04011 0.01672 -1.83433 D133 1.81083 0.00028 -0.00171 0.02271 0.02100 1.83183 D134 -0.30474 0.00020 -0.00216 0.02438 0.02222 -0.28252 D135 -2.39281 0.00059 -0.00161 0.03024 0.02864 -2.36417 D136 -2.45731 -0.00065 -0.00088 0.02366 0.02279 -2.43453 D137 1.71030 -0.00073 -0.00134 0.02534 0.02401 1.73431 D138 -0.37776 -0.00034 -0.00079 0.03120 0.03043 -0.34734 D139 -0.31262 -0.00012 -0.00162 0.02283 0.02121 -0.29142 D140 -2.42819 -0.00020 -0.00207 0.02451 0.02243 -2.40577 D141 1.76693 0.00019 -0.00153 0.03036 0.02885 1.79577 D142 -0.76524 0.00084 0.01153 0.09911 0.11061 -0.65463 D143 -2.70195 0.00069 0.01162 0.09436 0.10602 -2.59592 D144 1.43356 0.00047 0.01266 0.09915 0.11181 1.54536 D145 2.70854 -0.00108 0.02172 -0.04645 -0.02471 2.68383 D146 0.62588 0.00031 0.02094 -0.03295 -0.01201 0.61387 D147 -1.44945 -0.00126 0.02264 -0.06315 -0.04045 -1.48989 D148 -1.52431 0.00003 0.02311 -0.03445 -0.01149 -1.53580 D149 2.67621 0.00142 0.02233 -0.02095 0.00121 2.67742 D150 0.60089 -0.00014 0.02403 -0.05115 -0.02723 0.57366 D151 0.69008 -0.00076 0.02575 -0.04813 -0.02224 0.66784 D152 -1.39258 0.00063 0.02496 -0.03463 -0.00954 -1.40212 D153 2.81528 -0.00094 0.02667 -0.06483 -0.03798 2.77731 D154 -2.49834 0.00210 0.03034 0.20641 0.23634 -2.26200 D155 1.82562 0.00067 0.02954 0.18879 0.21863 2.04425 D156 -0.37329 0.00224 0.02874 0.21279 0.24165 -0.13164 D157 -0.97155 0.00010 -0.00183 -0.00707 -0.00886 -0.98041 D158 2.27078 0.00002 -0.00299 -0.01861 -0.02156 2.24921 D159 1.11737 -0.00008 -0.00176 -0.00872 -0.01051 1.10685 D160 -1.92349 -0.00016 -0.00292 -0.02026 -0.02321 -1.94671 D161 -3.08727 -0.00021 -0.00188 -0.01189 -0.01377 -3.10104 D162 0.15505 -0.00029 -0.00304 -0.02343 -0.02647 0.12858 D163 -0.11926 -0.00035 0.00416 -0.02913 -0.02493 -0.14419 D164 -2.30096 -0.00015 0.00404 -0.02859 -0.02452 -2.32548 D165 1.95684 -0.00038 0.00385 -0.03161 -0.02774 1.92910 D166 1.35406 -0.00007 -0.00820 0.01330 0.00521 1.35927 D167 -1.81235 -0.00002 -0.01661 -0.01443 -0.03084 -1.84320 D168 -2.89854 -0.00044 -0.01002 0.01407 0.00375 -2.89479 D169 0.21823 -0.00040 -0.01843 -0.01366 -0.03230 0.18593 D170 -0.80924 -0.00030 -0.01129 0.01197 0.00074 -0.80850 D171 2.30753 -0.00026 -0.01970 -0.01576 -0.03531 2.27222 D172 -0.90490 0.00005 -0.00740 0.04203 0.03490 -0.87000 D173 -3.05689 -0.00028 -0.00709 0.04477 0.03780 -3.01909 D174 1.17624 0.00087 -0.00609 0.07032 0.06446 1.24070 D175 3.10217 -0.00020 -0.00149 -0.00889 -0.01038 3.09179 D176 0.31640 0.00013 0.00492 0.00025 0.00515 0.32155 D177 -0.07004 -0.00015 -0.00196 -0.00597 -0.00792 -0.07796 D178 -2.85581 0.00018 0.00445 0.00317 0.00761 -2.84819 D179 2.93993 0.00024 -0.00203 0.00063 -0.00139 2.93854 D180 0.69353 -0.00011 0.00001 0.00407 0.00410 0.69763 D181 -1.15039 -0.00016 -0.00090 0.01074 0.00982 -1.14058 D182 0.09926 -0.00025 -0.00597 0.01220 0.00624 0.10550 D183 -2.15136 -0.00177 -0.00681 0.01222 0.00541 -2.14595 D184 2.27524 0.00252 -0.00476 0.02673 0.02196 2.29720 D185 3.10511 0.00073 0.00357 0.01778 0.02136 3.12646 D186 0.91779 -0.00005 0.00646 0.01799 0.02444 0.94223 D187 -1.29197 -0.00009 0.00381 0.00779 0.01160 -1.28037 D188 2.37184 0.00100 0.00124 -0.00443 -0.00319 2.36865 D189 0.10601 0.00054 0.00012 -0.00354 -0.00339 0.10262 D190 -2.13596 0.00409 0.00020 -0.00036 -0.00021 -2.13617 D191 -1.89720 0.00015 0.00382 0.01908 0.02291 -1.87428 D192 0.28161 0.00020 0.00333 0.02560 0.02891 0.31052 D193 2.53589 0.00029 0.00486 0.02836 0.03323 2.56913 D194 2.74365 -0.00011 0.00974 0.03000 0.03969 2.78333 D195 -1.34578 0.00205 0.01005 0.03714 0.04724 -1.29854 D196 0.89624 -0.00089 0.00887 0.02869 0.03756 0.93380 Item Value Threshold Converged? Maximum Force 0.012290 0.002500 NO RMS Force 0.001275 0.001667 YES Maximum Displacement 0.539348 0.010000 NO RMS Displacement 0.157347 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H28N7O14P2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.669029 4.525288 -0.376614 2 6 0 -3.447439 4.411608 -1.528887 3 6 0 -2.630973 3.469909 0.515599 4 6 0 -4.128135 2.222781 -0.824163 5 6 0 6.579683 3.185934 -1.009576 6 6 0 4.923597 0.022216 1.476630 7 6 0 1.551466 -2.401007 -0.456830 8 6 0 -4.524436 -2.093635 1.364157 9 6 0 -4.197053 3.251692 -1.753680 10 6 0 5.809898 1.933315 1.210896 11 6 0 6.384859 3.220346 1.290223 12 6 0 5.685669 1.400719 -0.073643 13 6 0 2.913816 -2.227780 -1.085914 14 6 0 -3.749341 -0.868855 1.785502 15 6 0 4.030134 -3.001461 -0.373146 16 6 0 -4.245361 -0.076797 3.022748 17 6 0 5.277520 -2.197870 -0.820495 18 6 0 -4.005715 1.418250 2.580554 19 6 0 4.736037 -0.755599 -0.954041 20 6 0 -3.228904 1.233302 1.258069 21 6 0 -4.977947 3.174710 -3.062057 22 7 0 6.561239 3.866496 2.468403 23 7 0 -5.924075 2.199244 -3.159628 24 7 0 6.758473 3.833236 0.152366 25 7 0 6.042731 1.979506 -1.223523 26 7 0 5.335893 1.050572 2.171646 27 7 0 5.117062 0.147726 0.108098 28 7 0 -3.363040 2.352469 0.282212 29 8 0 4.056113 -4.348800 -0.815465 30 8 0 -3.523079 -0.423883 4.167070 31 8 0 5.671596 -2.618227 -2.107247 32 8 0 -3.273761 2.106532 3.573031 33 8 0 -1.521849 -0.658646 -2.070241 34 8 0 -3.092850 -4.749975 -0.890483 35 8 0 -4.703885 3.957783 -3.953982 36 8 0 -0.984965 -0.556921 0.449191 37 8 0 -2.271380 -4.051536 1.512870 38 8 0 3.304785 -0.863217 -0.991042 39 8 0 -3.782019 0.092059 0.694062 40 8 0 0.579935 -1.739962 -1.320363 41 8 0 -3.963305 -2.605993 0.132894 42 8 0 -1.588038 -2.826011 -0.724390 43 15 0 -0.874707 -1.364113 -0.784620 44 15 0 -2.700282 -3.608438 0.172814 45 1 0 -2.076970 5.412621 -0.177245 46 1 0 -3.480597 5.196556 -2.279611 47 1 0 -2.030215 3.463771 1.419070 48 1 0 -4.624384 1.264802 -0.924220 49 1 0 6.860885 3.744967 -1.901159 50 1 0 4.471252 -0.865625 1.901947 51 1 0 1.292927 -3.462264 -0.387571 52 1 0 1.522053 -1.933743 0.531953 53 1 0 -5.566824 -1.863446 1.133108 54 1 0 -4.473353 -2.844422 2.157835 55 1 0 2.878158 -2.554493 -2.135143 56 1 0 -2.704893 -1.146175 1.964358 57 1 0 3.896501 -2.942146 0.716366 58 1 0 -5.321594 -0.236686 3.195069 59 1 0 6.106554 -2.254945 -0.101307 60 1 0 -4.969912 1.892964 2.371096 61 1 0 5.107421 -0.308667 -1.879746 62 1 0 -2.152384 1.113895 1.427753 63 1 0 7.094473 4.725208 2.464343 64 1 0 6.445515 3.361749 3.335514 65 1 0 -6.469431 2.182988 -4.014963 66 1 0 -6.316025 1.722014 -2.359503 67 1 0 4.447796 -4.903501 -0.123536 68 1 0 -3.240923 0.403840 4.599510 69 1 0 5.526481 -3.581612 -2.138833 70 1 0 -3.706108 2.940735 3.805055 71 1 0 -1.292417 -1.102614 -2.908944 72 1 0 -3.085596 -5.630261 -0.470360 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0752724 0.0373658 0.0312831 724 basis functions, 1392 primitive gaussians, 724 cartesian basis functions 172 alpha electrons 172 beta electrons nuclear repulsion energy 6162.9173557770 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2936.09767192 A.U. after 13 cycles Convg = 0.4659D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009355555 RMS 0.001078310 Step number 17 out of a maximum of 413 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.30D-01 RLast= 5.79D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00136 0.00232 0.00303 0.00328 0.00536 Eigenvalues --- 0.00687 0.00858 0.01125 0.01183 0.01282 Eigenvalues --- 0.01340 0.01366 0.01639 0.01860 0.01865 Eigenvalues --- 0.01931 0.01954 0.01983 0.02027 0.02036 Eigenvalues --- 0.02050 0.02055 0.02084 0.02102 0.02186 Eigenvalues --- 0.02227 0.02275 0.02350 0.02360 0.02380 Eigenvalues --- 0.02437 0.02654 0.02697 0.02850 0.02962 Eigenvalues --- 0.03046 0.03182 0.03248 0.03321 0.03610 Eigenvalues --- 0.03662 0.03774 0.03873 0.04088 0.04263 Eigenvalues --- 0.04392 0.04848 0.04921 0.05029 0.05082 Eigenvalues --- 0.05337 0.05351 0.05388 0.05456 0.05474 Eigenvalues --- 0.05502 0.05507 0.05531 0.05567 0.05622 Eigenvalues --- 0.05668 0.05754 0.05868 0.05953 0.06035 Eigenvalues --- 0.06151 0.06220 0.06391 0.07043 0.07866 Eigenvalues --- 0.08369 0.08396 0.08803 0.09760 0.09844 Eigenvalues --- 0.11568 0.11804 0.13021 0.13296 0.13737 Eigenvalues --- 0.13887 0.14226 0.14290 0.14809 0.15165 Eigenvalues --- 0.15548 0.15678 0.15816 0.15961 0.15987 Eigenvalues --- 0.15988 0.15995 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16008 0.16014 0.16033 Eigenvalues --- 0.16062 0.16151 0.16294 0.16708 0.17048 Eigenvalues --- 0.17422 0.17874 0.18958 0.19306 0.19548 Eigenvalues --- 0.20258 0.20998 0.21829 0.22013 0.22087 Eigenvalues --- 0.22177 0.22388 0.23420 0.23525 0.23576 Eigenvalues --- 0.23676 0.24319 0.24872 0.24892 0.24919 Eigenvalues --- 0.24963 0.24999 0.25000 0.25006 0.25069 Eigenvalues --- 0.25251 0.25418 0.25800 0.26167 0.27538 Eigenvalues --- 0.27642 0.27855 0.28076 0.28190 0.28302 Eigenvalues --- 0.29396 0.33849 0.33992 0.34007 0.34160 Eigenvalues --- 0.34182 0.34224 0.34225 0.34248 0.34263 Eigenvalues --- 0.34331 0.34341 0.34941 0.36290 0.37156 Eigenvalues --- 0.38276 0.38804 0.39041 0.39767 0.39922 Eigenvalues --- 0.40299 0.40857 0.41346 0.41435 0.41633 Eigenvalues --- 0.41659 0.43249 0.43615 0.43691 0.43757 Eigenvalues --- 0.43913 0.44138 0.44500 0.44740 0.45083 Eigenvalues --- 0.45761 0.48899 0.49491 0.50029 0.50379 Eigenvalues --- 0.50991 0.51161 0.51299 0.51375 0.51554 Eigenvalues --- 0.51895 0.53065 0.53350 0.54596 0.55738 Eigenvalues --- 0.56521 0.57246 0.60950 0.61063 0.61268 Eigenvalues --- 0.62891 0.64786 0.66921 0.72864 0.76873 Eigenvalues --- 0.79058 0.87805 0.89643 0.94133 0.94968 Eigenvalues --- 0.96260 0.99138 0.99640 1.00977 1.15192 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.227 < 0.670 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.88730 0.22471 -0.17698 0.06496 Cosine: 0.884 > 0.710 Length: 1.068 GDIIS step was calculated using 4 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.30617352 RMS(Int)= 0.01253567 Iteration 2 RMS(Cart)= 0.03140468 RMS(Int)= 0.00042648 Iteration 3 RMS(Cart)= 0.00054121 RMS(Int)= 0.00013721 Iteration 4 RMS(Cart)= 0.00000109 RMS(Int)= 0.00013721 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013721 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63654 -0.00005 -0.00003 0.00141 0.00137 2.63791 R2 2.61255 0.00024 -0.00012 0.00030 0.00017 2.61273 R3 2.05072 -0.00074 0.00005 -0.00182 -0.00176 2.04895 R4 2.64417 0.00019 0.00005 -0.00111 -0.00106 2.64311 R5 2.05349 -0.00085 0.00004 -0.00158 -0.00154 2.05195 R6 2.56270 -0.00040 -0.00001 0.00055 0.00054 2.56324 R7 2.05034 -0.00075 0.00010 -0.00188 -0.00177 2.04857 R8 2.62353 0.00075 0.00010 0.00190 0.00200 2.62553 R9 2.55376 0.00076 0.00040 -0.00307 -0.00266 2.55110 R10 2.04754 -0.00139 0.00006 -0.00200 -0.00194 2.04560 R11 2.53609 0.00017 -0.00001 0.00053 0.00061 2.53670 R12 2.52797 0.00019 0.00007 -0.00033 -0.00017 2.52780 R13 2.05843 -0.00093 0.00008 -0.00222 -0.00214 2.05628 R14 2.47154 0.00040 -0.00012 0.00193 0.00180 2.47334 R15 2.62261 -0.00083 0.00007 -0.00167 -0.00158 2.62103 R16 2.04734 -0.00080 0.00004 -0.00142 -0.00138 2.04596 R17 2.85452 0.00043 -0.00007 0.00205 0.00197 2.85649 R18 2.75573 -0.00158 -0.00018 0.00228 0.00210 2.75782 R19 2.06828 -0.00005 0.00004 -0.00091 -0.00087 2.06741 R20 2.06741 -0.00008 -0.00002 -0.00010 -0.00012 2.06729 R21 2.85242 0.00192 0.00018 0.00539 0.00557 2.85799 R22 2.73416 0.00160 -0.00014 0.00761 0.00747 2.74162 R23 2.06400 0.00036 -0.00018 0.00018 0.00000 2.06400 R24 2.06682 -0.00023 0.00006 -0.00093 -0.00087 2.06595 R25 2.88304 -0.00289 -0.00039 0.00157 0.00118 2.88422 R26 2.66801 -0.00000 0.00000 0.00005 -0.00003 2.66798 R27 2.63827 0.00022 0.00001 0.00044 0.00036 2.63863 R28 2.62322 -0.00115 0.00002 -0.00125 -0.00125 2.62198 R29 2.56107 -0.00023 -0.00003 0.00036 0.00033 2.56140 R30 2.54232 0.00024 -0.00002 0.00010 0.00010 2.54242 R31 2.52454 0.00054 0.00005 -0.00030 -0.00026 2.52429 R32 2.62280 -0.00074 0.00013 -0.00232 -0.00217 2.62062 R33 2.89861 0.00038 0.00012 -0.00264 -0.00253 2.89609 R34 2.68839 0.00004 0.00014 -0.00068 -0.00054 2.68785 R35 2.07775 -0.00015 -0.00008 0.00039 0.00031 2.07806 R36 2.93009 -0.00089 -0.00038 0.00709 0.00670 2.93679 R37 2.74867 -0.00119 0.00038 -0.00244 -0.00199 2.74668 R38 2.06989 -0.00059 -0.00030 -0.00045 -0.00074 2.06915 R39 2.92868 -0.00151 0.00067 -0.00828 -0.00762 2.92106 R40 2.68025 0.00083 0.00008 0.00120 0.00127 2.68152 R41 2.07733 -0.00009 -0.00008 0.00026 0.00018 2.07752 R42 2.98082 0.00061 -0.00011 0.00269 0.00249 2.98331 R43 2.63996 0.00095 -0.00075 0.00796 0.00721 2.64717 R44 2.08173 -0.00071 0.00008 -0.00242 -0.00234 2.07939 R45 2.92217 -0.00019 -0.00047 0.00284 0.00238 2.92455 R46 2.66426 0.00044 -0.00021 0.00419 0.00398 2.66825 R47 2.07680 0.00012 -0.00001 -0.00025 -0.00026 2.07654 R48 2.91937 0.00012 0.00111 -0.02255 -0.02147 2.89790 R49 2.66880 0.00071 -0.00012 0.00758 0.00746 2.67626 R50 2.06915 0.00035 0.00018 -0.00236 -0.00219 2.06696 R51 2.73150 -0.00012 0.00033 -0.00284 -0.00250 2.72900 R52 2.71321 0.00086 0.00013 0.00091 0.00104 2.71425 R53 2.06543 -0.00007 -0.00001 -0.00050 -0.00051 2.06493 R54 2.81742 0.00137 -0.00025 0.00273 0.00248 2.81990 R55 2.62289 0.00135 0.00049 -0.00150 -0.00094 2.62195 R56 2.07177 -0.00009 0.00000 0.00140 0.00140 2.07317 R57 2.57462 -0.00237 0.00007 -0.00164 -0.00157 2.57305 R58 2.30193 0.00044 -0.00001 0.00028 0.00027 2.30221 R59 1.91016 -0.00122 -0.00001 -0.00093 -0.00094 1.90922 R60 1.90857 -0.00119 -0.00002 -0.00086 -0.00088 1.90769 R61 1.91719 -0.00155 0.00004 -0.00190 -0.00187 1.91532 R62 1.91000 -0.00147 0.00003 -0.00132 -0.00129 1.90871 R63 1.83203 0.00013 -0.00008 0.00140 0.00132 1.83335 R64 1.84356 -0.00062 -0.00021 0.00329 0.00308 1.84665 R65 1.84204 0.00018 -0.00018 0.00302 0.00284 1.84488 R66 1.82889 0.00048 0.00003 -0.00015 -0.00012 1.82878 R67 3.02905 -0.00151 -0.00137 0.01630 0.01493 3.04398 R68 1.84495 -0.00301 -0.00011 -0.00034 -0.00045 1.84450 R69 3.03994 -0.00502 -0.00092 0.00759 0.00667 3.04662 R70 1.84329 -0.00278 -0.00003 -0.00122 -0.00125 1.84204 R71 2.79399 -0.00283 0.00018 -0.00123 -0.00105 2.79293 R72 2.78761 -0.00151 -0.00000 -0.00081 -0.00081 2.78680 R73 3.01426 -0.00435 -0.00071 0.00612 0.00541 3.01967 R74 3.04810 -0.00124 -0.00122 0.01244 0.01122 3.05932 R75 3.07603 0.00065 -0.00084 0.00320 0.00236 3.07839 R76 3.07872 -0.00076 -0.00056 0.01127 0.01071 3.08943 A1 2.07848 0.00021 -0.00004 0.00095 0.00090 2.07938 A2 2.12086 -0.00017 0.00008 -0.00123 -0.00115 2.11971 A3 2.08359 -0.00003 -0.00004 0.00025 0.00021 2.08380 A4 2.09338 -0.00010 -0.00006 -0.00005 -0.00011 2.09327 A5 2.12790 -0.00010 0.00014 -0.00352 -0.00337 2.12453 A6 2.06175 0.00019 -0.00009 0.00356 0.00347 2.06522 A7 2.09798 0.00036 0.00028 -0.00221 -0.00194 2.09604 A8 2.16151 -0.00023 -0.00013 0.00107 0.00091 2.16242 A9 2.02366 -0.00012 -0.00019 0.00128 0.00106 2.02472 A10 2.10032 0.00026 -0.00014 0.00046 0.00030 2.10062 A11 2.17815 0.00001 0.00042 -0.00336 -0.00300 2.17515 A12 2.00397 -0.00028 -0.00020 0.00208 0.00182 2.00579 A13 2.24839 -0.00039 0.00011 -0.00019 -0.00076 2.24764 A14 2.01168 0.00026 0.00026 0.00214 0.00142 2.01310 A15 2.02145 0.00034 0.00032 0.00166 0.00099 2.02244 A16 1.99212 -0.00021 0.00008 -0.00057 -0.00056 1.99155 A17 2.17408 0.00005 0.00003 -0.00250 -0.00248 2.17160 A18 2.11698 0.00016 -0.00011 0.00312 0.00300 2.11998 A19 1.87786 0.00075 0.00063 -0.00477 -0.00415 1.87372 A20 1.92900 -0.00020 0.00024 -0.00123 -0.00099 1.92801 A21 1.93015 -0.00033 -0.00043 0.00202 0.00159 1.93173 A22 1.89615 -0.00030 0.00002 -0.00043 -0.00041 1.89574 A23 1.90041 -0.00001 -0.00034 0.00188 0.00154 1.90195 A24 1.92900 0.00011 -0.00010 0.00234 0.00224 1.93125 A25 1.90259 0.00936 0.00196 0.01365 0.01559 1.91817 A26 1.95855 -0.00269 0.00032 -0.00403 -0.00369 1.95487 A27 1.90758 -0.00141 -0.00028 -0.00056 -0.00092 1.90666 A28 1.83874 -0.00303 -0.00117 -0.01030 -0.01143 1.82731 A29 1.93515 -0.00294 -0.00058 0.00393 0.00329 1.93844 A30 1.92065 0.00072 -0.00025 -0.00263 -0.00290 1.91775 A31 2.07169 -0.00022 0.00017 -0.00108 -0.00092 2.07077 A32 2.04184 0.00031 -0.00002 0.00182 0.00178 2.04362 A33 2.16784 -0.00009 -0.00012 -0.00136 -0.00149 2.16634 A34 2.02160 0.00010 -0.00004 0.00166 0.00154 2.02314 A35 2.31837 0.00015 0.00003 -0.00100 -0.00089 2.31749 A36 1.94316 -0.00025 0.00001 -0.00059 -0.00061 1.94256 A37 2.13704 0.00004 -0.00007 0.00101 0.00091 2.13795 A38 2.07243 0.00001 0.00009 -0.00100 -0.00096 2.07148 A39 2.07364 -0.00005 -0.00000 -0.00015 -0.00017 2.07347 A40 2.21791 -0.00030 0.00005 -0.00176 -0.00172 2.21619 A41 1.83420 0.00014 0.00001 0.00058 0.00055 1.83476 A42 2.23107 0.00016 -0.00006 0.00116 0.00113 2.23220 A43 1.98778 -0.00016 -0.00016 0.00130 0.00114 1.98892 A44 1.90719 0.00002 0.00016 -0.00173 -0.00158 1.90561 A45 1.91144 -0.00005 0.00012 -0.00212 -0.00200 1.90944 A46 1.82638 0.00002 -0.00003 0.00084 0.00083 1.82721 A47 1.89353 0.00001 -0.00032 0.00327 0.00295 1.89648 A48 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0.73191 D152 -1.40212 -0.00041 0.00665 0.06232 0.06906 -1.33306 D153 2.77731 -0.00031 0.00948 0.05322 0.06285 2.84016 D154 -2.26200 0.00042 -0.01388 0.30246 0.28817 -1.97383 D155 2.04425 0.00158 -0.01226 0.29842 0.28653 2.33079 D156 -0.13164 0.00208 -0.01505 0.32457 0.30956 0.17793 D157 -0.98041 -0.00008 0.00165 -0.01059 -0.00894 -0.98935 D158 2.24921 -0.00022 0.00252 -0.02283 -0.02031 2.22890 D159 1.10685 0.00003 0.00155 -0.01364 -0.01209 1.09476 D160 -1.94671 -0.00011 0.00242 -0.02589 -0.02346 -1.97017 D161 -3.10104 0.00004 0.00179 -0.01388 -0.01209 -3.11314 D162 0.12858 -0.00010 0.00266 -0.02612 -0.02346 0.10512 D163 -0.14419 -0.00033 0.00375 -0.00329 0.00045 -0.14375 D164 -2.32548 -0.00038 0.00395 -0.00118 0.00276 -2.32272 D165 1.92910 -0.00034 0.00396 -0.00303 0.00092 1.93002 D166 1.35927 -0.00087 -0.00099 -0.12763 -0.12849 1.23078 D167 -1.84320 -0.00039 -0.00051 -0.12102 -0.12140 -1.96460 D168 -2.89479 -0.00104 -0.00149 -0.13999 -0.14163 -3.03642 D169 0.18593 -0.00056 -0.00101 -0.13338 -0.13455 0.05138 D170 -0.80850 -0.00006 -0.00124 -0.12982 -0.13104 -0.93954 D171 2.27222 0.00042 -0.00076 -0.12321 -0.12395 2.14826 D172 -0.87000 -0.00044 -0.00437 -0.02350 -0.02757 -0.89757 D173 -3.01909 0.00079 -0.00406 -0.01474 -0.01863 -3.03772 D174 1.24070 -0.00096 -0.00651 -0.01703 -0.02350 1.21720 D175 3.09179 -0.00002 0.00061 -0.01004 -0.00939 3.08240 D176 0.32155 0.00021 0.00075 0.02642 0.02714 0.34869 D177 -0.07796 -0.00016 0.00035 -0.01456 -0.01418 -0.09213 D178 -2.84819 0.00008 0.00049 0.02190 0.02235 -2.82585 D179 2.93854 -0.00009 -0.00120 -0.00828 -0.00948 2.92906 D180 0.69763 -0.00010 -0.00060 -0.00483 -0.00543 0.69221 D181 -1.14058 0.00011 -0.00177 -0.00248 -0.00425 -1.14483 D182 0.10550 0.00034 -0.00334 -0.02184 -0.02518 0.08032 D183 -2.14595 0.00162 -0.00317 -0.02186 -0.02502 -2.17097 D184 2.29720 -0.00178 -0.00443 -0.01758 -0.02202 2.27518 D185 3.12646 -0.00003 -0.00227 0.01630 0.01404 3.14050 D186 0.94223 -0.00057 -0.00130 0.01730 0.01600 0.95823 D187 -1.28037 0.00013 -0.00158 0.01235 0.01077 -1.26960 D188 2.36865 -0.00158 0.00177 -0.00317 -0.00140 2.36725 D189 0.10262 -0.00038 0.00168 0.00050 0.00220 0.10482 D190 -2.13617 -0.00441 0.00161 -0.01236 -0.01076 -2.14693 D191 -1.87428 0.00116 -0.00355 0.03407 0.03052 -1.84376 D192 0.31052 0.00150 -0.00462 0.03789 0.03326 0.34378 D193 2.56913 0.00051 -0.00454 0.03813 0.03359 2.60272 D194 2.78333 0.00125 -0.00468 0.06110 0.05643 2.83976 D195 -1.29854 -0.00070 -0.00520 0.05916 0.05394 -1.24460 D196 0.93380 0.00347 -0.00487 0.07041 0.06555 0.99935 Item Value Threshold Converged? Maximum Force 0.009356 0.002500 NO RMS Force 0.001078 0.001667 YES Maximum Displacement 2.042388 0.010000 NO RMS Displacement 0.322313 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H28N7O14P2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.223036 -4.579654 0.539613 2 6 0 -2.687061 -4.336186 1.833445 3 6 0 -2.408827 -3.616393 -0.434646 4 6 0 -3.525527 -2.211063 1.104955 5 6 0 6.545123 -2.933955 0.801417 6 6 0 4.742923 0.233741 -1.575362 7 6 0 1.327333 2.513146 0.426300 8 6 0 -4.787334 1.737846 -1.404132 9 6 0 -3.362687 -3.145544 2.120131 10 6 0 5.710522 -1.645940 -1.374588 11 6 0 6.345600 -2.900749 -1.498736 12 6 0 5.571198 -1.158512 -0.073565 13 6 0 2.693930 2.353663 1.052305 14 6 0 -3.935217 0.562816 -1.828986 15 6 0 3.791826 3.174703 0.367319 16 6 0 -4.491353 -0.379986 -2.932171 17 6 0 5.055003 2.390869 0.790823 18 6 0 -4.129122 -1.803693 -2.354126 19 6 0 4.549822 0.930627 0.877785 20 6 0 -3.175390 -1.435182 -1.211226 21 6 0 -3.790392 -2.920314 3.567827 22 7 0 6.530063 -3.508220 -2.696296 23 7 0 -4.694218 -1.927379 3.793962 24 7 0 6.756868 -3.529648 -0.382751 25 7 0 5.965145 -1.755469 1.054618 26 7 0 5.179125 -0.762667 -2.303336 27 7 0 4.950546 0.073717 -0.213369 28 7 0 -3.056245 -2.462590 -0.135597 29 8 0 3.773421 4.504944 0.860955 30 8 0 -3.874595 -0.136911 -4.166199 31 8 0 5.430038 2.796164 2.090346 32 8 0 -3.512266 -2.625145 -3.328996 33 8 0 -1.683009 0.579036 1.952396 34 8 0 -3.412110 4.599846 0.626765 35 8 0 -3.286607 -3.605318 4.440273 36 8 0 -1.042223 0.490298 -0.550564 37 8 0 -2.603194 3.763960 -1.738783 38 8 0 3.115784 1.002204 0.915631 39 8 0 -3.741656 -0.290676 -0.668514 40 8 0 0.377950 1.785348 1.262220 41 8 0 -4.220667 2.356524 -0.220510 42 8 0 -1.833851 2.729658 0.577948 43 15 0 -1.032143 1.314964 0.675886 44 15 0 -2.990633 3.399363 -0.363380 45 1 0 -1.700234 -5.495937 0.289170 46 1 0 -2.523130 -5.042971 2.641306 47 1 0 -2.068114 -3.718623 -1.458676 48 1 0 -3.966658 -1.231240 1.235821 49 1 0 6.896941 -3.486541 1.670277 50 1 0 4.251149 1.112668 -1.972650 51 1 0 1.037026 3.567738 0.405007 52 1 0 1.312181 2.088359 -0.581709 53 1 0 -5.790116 1.428072 -1.101785 54 1 0 -4.851907 2.452889 -2.228602 55 1 0 2.646566 2.644196 2.111834 56 1 0 -2.952887 0.918182 -2.157082 57 1 0 3.663181 3.148017 -0.724178 58 1 0 -5.582220 -0.282789 -3.038793 59 1 0 5.886693 2.488317 0.079288 60 1 0 -5.028265 -2.262949 -1.933417 61 1 0 4.930591 0.463419 1.789240 62 1 0 -2.152322 -1.256531 -1.564764 63 1 0 7.130235 -4.320599 -2.720141 64 1 0 6.407049 -2.972603 -3.543104 65 1 0 -5.013871 -1.818193 4.749562 66 1 0 -5.292276 -1.554466 3.070457 67 1 0 4.260818 5.076112 0.246594 68 1 0 -3.549392 -0.996946 -4.497122 69 1 0 5.183831 3.738264 2.160575 70 1 0 -4.086035 -3.369974 -3.558238 71 1 0 -1.503159 1.047813 2.789421 72 1 0 -3.423112 5.446312 0.143501 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0757953 0.0390875 0.0333828 724 basis functions, 1392 primitive gaussians, 724 cartesian basis functions 172 alpha electrons 172 beta electrons nuclear repulsion energy 6224.3200339609 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 1 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2936.09973690 A.U. after 16 cycles Convg = 0.8830D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006789362 RMS 0.001043951 Step number 18 out of a maximum of 413 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.23D+00 RLast= 8.55D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00105 0.00232 0.00304 0.00374 0.00476 Eigenvalues --- 0.00660 0.00857 0.01118 0.01189 0.01255 Eigenvalues --- 0.01346 0.01359 0.01628 0.01856 0.01860 Eigenvalues --- 0.01936 0.01961 0.01985 0.02016 0.02037 Eigenvalues --- 0.02051 0.02062 0.02085 0.02102 0.02186 Eigenvalues --- 0.02227 0.02275 0.02349 0.02358 0.02380 Eigenvalues --- 0.02447 0.02694 0.02701 0.02854 0.02967 Eigenvalues --- 0.03056 0.03197 0.03376 0.03503 0.03696 Eigenvalues --- 0.03722 0.03779 0.04044 0.04076 0.04261 Eigenvalues --- 0.04622 0.04858 0.04932 0.05032 0.05096 Eigenvalues --- 0.05301 0.05350 0.05363 0.05451 0.05475 Eigenvalues --- 0.05503 0.05531 0.05552 0.05578 0.05627 Eigenvalues --- 0.05669 0.05715 0.05942 0.05964 0.06047 Eigenvalues --- 0.06239 0.06295 0.06528 0.07077 0.07876 Eigenvalues --- 0.08356 0.08401 0.08754 0.09804 0.09974 Eigenvalues --- 0.11547 0.11878 0.12537 0.13356 0.13731 Eigenvalues --- 0.14007 0.14186 0.14460 0.14704 0.15198 Eigenvalues --- 0.15480 0.15676 0.15774 0.15968 0.15981 Eigenvalues --- 0.15992 0.15994 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16025 0.16033 Eigenvalues --- 0.16137 0.16211 0.16313 0.16721 0.17073 Eigenvalues --- 0.17458 0.17903 0.18931 0.19247 0.19560 Eigenvalues --- 0.19934 0.20902 0.21816 0.21990 0.22063 Eigenvalues --- 0.22197 0.22286 0.23424 0.23523 0.23590 Eigenvalues --- 0.23663 0.24434 0.24732 0.24879 0.24949 Eigenvalues --- 0.24987 0.24995 0.24999 0.25047 0.25068 Eigenvalues --- 0.25147 0.25499 0.25831 0.26267 0.26995 Eigenvalues --- 0.27642 0.27836 0.28169 0.28293 0.28369 Eigenvalues --- 0.29037 0.33851 0.33994 0.34008 0.34168 Eigenvalues --- 0.34184 0.34212 0.34224 0.34243 0.34250 Eigenvalues --- 0.34326 0.34334 0.34953 0.36050 0.37032 Eigenvalues --- 0.38274 0.38833 0.39033 0.39754 0.39924 Eigenvalues --- 0.40332 0.40905 0.41329 0.41447 0.41609 Eigenvalues --- 0.41656 0.43250 0.43614 0.43699 0.43764 Eigenvalues --- 0.43914 0.44142 0.44519 0.44738 0.45083 Eigenvalues --- 0.45532 0.48925 0.49504 0.50084 0.50387 Eigenvalues --- 0.50991 0.51159 0.51330 0.51423 0.51593 Eigenvalues --- 0.51881 0.53049 0.53337 0.54453 0.55770 Eigenvalues --- 0.56540 0.57424 0.60949 0.61061 0.61269 Eigenvalues --- 0.62943 0.64816 0.65976 0.72578 0.76867 Eigenvalues --- 0.78571 0.87837 0.89645 0.94090 0.94846 Eigenvalues --- 0.96266 0.99102 0.99472 1.00848 1.12130 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.926 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.32994 -0.32994 Cosine: 0.926 > 0.500 Length: 1.080 GDIIS step was calculated using 2 of the last 18 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.756 Iteration 1 RMS(Cart)= 0.22839747 RMS(Int)= 0.01978987 Iteration 2 RMS(Cart)= 0.02584822 RMS(Int)= 0.00207576 Iteration 3 RMS(Cart)= 0.00211485 RMS(Int)= 0.00020604 Iteration 4 RMS(Cart)= 0.00002560 RMS(Int)= 0.00020451 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020451 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63791 -0.00032 0.00034 0.00059 0.00093 2.63883 R2 2.61273 -0.00001 0.00004 -0.00051 -0.00047 2.61225 R3 2.04895 -0.00013 -0.00044 -0.00105 -0.00149 2.04747 R4 2.64311 0.00004 -0.00026 -0.00104 -0.00130 2.64181 R5 2.05195 -0.00030 -0.00038 -0.00118 -0.00156 2.05038 R6 2.56324 -0.00036 0.00014 0.00060 0.00073 2.56397 R7 2.04857 -0.00021 -0.00044 -0.00119 -0.00164 2.04693 R8 2.62553 -0.00004 0.00050 0.00169 0.00219 2.62773 R9 2.55110 0.00224 -0.00066 0.00189 0.00124 2.55234 R10 2.04560 -0.00095 -0.00048 -0.00270 -0.00318 2.04242 R11 2.53670 -0.00013 0.00015 0.00022 0.00039 2.53709 R12 2.52780 0.00012 -0.00004 -0.00006 -0.00009 2.52770 R13 2.05628 -0.00022 -0.00053 -0.00146 -0.00200 2.05429 R14 2.47334 -0.00041 0.00045 0.00059 0.00104 2.47438 R15 2.62103 -0.00015 -0.00039 -0.00118 -0.00157 2.61946 R16 2.04596 -0.00032 -0.00034 -0.00112 -0.00147 2.04450 R17 2.85649 0.00027 0.00049 0.00261 0.00310 2.85959 R18 2.75782 -0.00179 0.00052 -0.00221 -0.00169 2.75613 R19 2.06741 0.00008 -0.00022 -0.00029 -0.00051 2.06691 R20 2.06729 -0.00010 -0.00003 -0.00022 -0.00025 2.06705 R21 2.85799 0.00088 0.00139 0.00634 0.00773 2.86572 R22 2.74162 -0.00155 0.00186 0.00064 0.00250 2.74412 R23 2.06400 0.00025 0.00000 0.00064 0.00064 2.06463 R24 2.06595 0.00003 -0.00022 -0.00025 -0.00046 2.06549 R25 2.88422 -0.00357 0.00030 -0.00631 -0.00602 2.87820 R26 2.66798 -0.00010 -0.00001 -0.00017 -0.00019 2.66779 R27 2.63863 0.00015 0.00009 0.00094 0.00101 2.63964 R28 2.62198 -0.00070 -0.00031 -0.00204 -0.00235 2.61962 R29 2.56140 0.00088 0.00008 0.00196 0.00204 2.56344 R30 2.54242 0.00010 0.00002 -0.00012 -0.00010 2.54232 R31 2.52429 0.00063 -0.00006 0.00054 0.00048 2.52476 R32 2.62062 0.00002 -0.00054 -0.00150 -0.00204 2.61858 R33 2.89609 0.00113 -0.00063 0.00116 0.00053 2.89661 R34 2.68785 -0.00009 -0.00013 -0.00002 -0.00015 2.68770 R35 2.07806 -0.00026 0.00008 -0.00037 -0.00030 2.07776 R36 2.93679 -0.00067 0.00167 0.00304 0.00474 2.94153 R37 2.74668 0.00001 -0.00050 -0.00094 -0.00115 2.74553 R38 2.06915 0.00015 -0.00019 0.00030 0.00011 2.06926 R39 2.92106 0.00133 -0.00190 -0.00112 -0.00302 2.91804 R40 2.68152 0.00067 0.00032 0.00275 0.00307 2.68459 R41 2.07752 -0.00004 0.00005 0.00011 0.00015 2.07767 R42 2.98331 -0.00102 0.00062 -0.00221 -0.00185 2.98145 R43 2.64717 0.00003 0.00180 0.00467 0.00647 2.65364 R44 2.07939 -0.00045 -0.00058 -0.00273 -0.00331 2.07608 R45 2.92455 -0.00040 0.00059 -0.00010 0.00049 2.92504 R46 2.66825 -0.00006 0.00099 0.00251 0.00350 2.67175 R47 2.07654 0.00012 -0.00006 0.00017 0.00010 2.07664 R48 2.89790 0.00271 -0.00536 -0.00787 -0.01334 2.88455 R49 2.67626 -0.00064 0.00186 0.00479 0.00665 2.68291 R50 2.06696 0.00097 -0.00055 0.00076 0.00021 2.06717 R51 2.72900 0.00066 -0.00062 0.00001 -0.00061 2.72838 R52 2.71425 0.00077 0.00026 0.00203 0.00229 2.71655 R53 2.06493 0.00008 -0.00013 -0.00007 -0.00019 2.06473 R54 2.81990 0.00122 0.00062 0.00262 0.00324 2.82314 R55 2.62195 0.00095 -0.00024 0.00304 0.00290 2.62485 R56 2.07317 -0.00038 0.00035 0.00141 0.00176 2.07493 R57 2.57305 -0.00073 -0.00039 -0.00090 -0.00129 2.57176 R58 2.30221 0.00022 0.00007 0.00093 0.00100 2.30320 R59 1.90922 -0.00030 -0.00024 -0.00042 -0.00065 1.90857 R60 1.90769 -0.00030 -0.00022 -0.00036 -0.00058 1.90711 R61 1.91532 -0.00061 -0.00047 -0.00159 -0.00206 1.91326 R62 1.90871 -0.00053 -0.00032 -0.00090 -0.00122 1.90750 R63 1.83335 0.00037 0.00033 0.00171 0.00204 1.83539 R64 1.84665 -0.00159 0.00077 -0.00021 0.00056 1.84721 R65 1.84488 -0.00083 0.00071 0.00046 0.00117 1.84605 R66 1.82878 0.00121 -0.00003 0.00209 0.00206 1.83083 R67 3.04398 -0.00366 0.00373 0.00727 0.01100 3.05498 R68 1.84450 -0.00249 -0.00011 -0.00264 -0.00275 1.84175 R69 3.04662 -0.00679 0.00166 -0.00232 -0.00065 3.04597 R70 1.84204 -0.00185 -0.00031 -0.00257 -0.00289 1.83916 R71 2.79293 -0.00335 -0.00026 -0.00258 -0.00284 2.79009 R72 2.78680 -0.00153 -0.00020 -0.00190 -0.00210 2.78470 R73 3.01967 -0.00632 0.00135 -0.00246 -0.00111 3.01856 R74 3.05932 -0.00435 0.00280 0.00121 0.00401 3.06333 R75 3.07839 -0.00012 0.00059 -0.00277 -0.00218 3.07621 R76 3.08943 -0.00310 0.00267 0.00324 0.00591 3.09534 A1 2.07938 0.00029 0.00023 0.00158 0.00178 2.08116 A2 2.11971 -0.00012 -0.00029 -0.00101 -0.00129 2.11842 A3 2.08380 -0.00018 0.00005 -0.00044 -0.00039 2.08342 A4 2.09327 -0.00011 -0.00003 -0.00104 -0.00109 2.09218 A5 2.12453 0.00019 -0.00084 -0.00127 -0.00211 2.12242 A6 2.06522 -0.00008 0.00087 0.00226 0.00313 2.06836 A7 2.09604 0.00040 -0.00048 -0.00040 -0.00090 2.09513 A8 2.16242 0.00005 0.00023 0.00190 0.00212 2.16453 A9 2.02472 -0.00044 0.00026 -0.00149 -0.00124 2.02349 A10 2.10062 -0.00024 0.00008 -0.00092 -0.00087 2.09976 A11 2.17515 -0.00014 -0.00075 -0.00301 -0.00379 2.17137 A12 2.00579 0.00039 0.00046 0.00373 0.00416 2.00995 A13 2.24764 -0.00021 -0.00019 -0.00063 -0.00094 2.24670 A14 2.01310 0.00002 0.00036 0.00014 0.00032 2.01342 A15 2.02244 0.00018 0.00025 0.00054 0.00061 2.02305 A16 1.99155 -0.00013 -0.00014 -0.00094 -0.00109 1.99046 A17 2.17160 0.00030 -0.00062 -0.00026 -0.00089 2.17072 A18 2.11998 -0.00017 0.00075 0.00121 0.00196 2.12194 A19 1.87372 0.00126 -0.00103 0.00354 0.00250 1.87622 A20 1.92801 0.00014 -0.00025 0.00052 0.00027 1.92828 A21 1.93173 -0.00073 0.00040 -0.00343 -0.00303 1.92870 A22 1.89574 -0.00063 -0.00010 -0.00157 -0.00167 1.89406 A23 1.90195 -0.00009 0.00038 0.00155 0.00194 1.90388 A24 1.93125 0.00007 0.00056 -0.00044 0.00012 1.93136 A25 1.91817 0.00586 0.00389 0.01561 0.01948 1.93765 A26 1.95487 -0.00282 -0.00092 -0.00440 -0.00532 1.94954 A27 1.90666 0.00043 -0.00023 0.00084 0.00059 1.90725 A28 1.82731 -0.00069 -0.00285 0.00008 -0.00276 1.82455 A29 1.93844 -0.00326 0.00082 -0.00881 -0.00806 1.93038 A30 1.91775 0.00036 -0.00072 -0.00354 -0.00429 1.91346 A31 2.07077 0.00029 -0.00023 0.00101 0.00077 2.07154 A32 2.04362 0.00062 0.00044 0.00381 0.00425 2.04787 A33 2.16634 -0.00090 -0.00037 -0.00488 -0.00525 2.16109 A34 2.02314 -0.00024 0.00038 0.00015 0.00052 2.02366 A35 2.31749 0.00032 -0.00022 0.00007 -0.00013 2.31735 A36 1.94256 -0.00008 -0.00015 -0.00023 -0.00039 1.94217 A37 2.13795 -0.00010 0.00023 0.00041 0.00063 2.13859 A38 2.07148 0.00017 -0.00024 -0.00014 -0.00040 2.07108 A39 2.07347 -0.00007 -0.00004 -0.00030 -0.00035 2.07312 A40 2.21619 0.00008 -0.00043 -0.00056 -0.00099 2.21520 A41 1.83476 -0.00014 0.00014 -0.00037 -0.00024 1.83452 A42 2.23220 0.00006 0.00028 0.00094 0.00123 2.23343 A43 1.98892 -0.00018 0.00028 -0.00170 -0.00142 1.98750 A44 1.90561 0.00008 -0.00039 -0.00055 -0.00094 1.90467 A45 1.90944 0.00008 -0.00050 -0.00033 -0.00083 1.90861 A46 1.82721 0.00000 0.00021 -0.00059 -0.00039 1.82682 A47 1.89648 -0.00014 0.00074 0.00041 0.00114 1.89763 A48 1.93520 0.00016 -0.00031 0.00292 0.00261 1.93781 A49 2.05910 -0.00119 -0.00109 -0.00891 -0.00962 2.04947 A50 1.88280 0.00160 -0.00212 0.00475 0.00272 1.88552 A51 1.91505 0.00070 0.00204 0.00821 0.01012 1.92517 A52 1.83194 -0.00134 0.00105 -0.00302 -0.00252 1.82942 A53 1.88098 -0.00000 0.00030 -0.00153 -0.00125 1.87974 A54 1.88635 0.00026 -0.00023 0.00064 0.00057 1.88692 A55 1.76329 -0.00024 0.00031 0.00078 0.00109 1.76438 A56 1.91500 0.00017 -0.00269 -0.00538 -0.00807 1.90693 A57 1.92509 0.00014 0.00055 0.00029 0.00082 1.92591 A58 1.97214 0.00035 0.00077 0.00676 0.00753 1.97967 A59 1.93406 0.00025 -0.00017 0.00278 0.00260 1.93667 A60 1.94617 -0.00062 0.00108 -0.00483 -0.00378 1.94239 A61 1.77733 0.00239 -0.00173 0.00264 -0.00031 1.77702 A62 1.94176 -0.00205 0.00032 -0.00886 -0.00820 1.93356 A63 1.94976 -0.00054 0.00181 0.00194 0.00402 1.95379 A64 1.95845 0.00002 -0.00231 -0.00818 -0.01025 1.94820 A65 1.92049 -0.00125 0.00338 0.00417 0.00796 1.92844 A66 1.91325 0.00139 -0.00136 0.00774 0.00619 1.91943 A67 1.79990 -0.00014 0.00010 -0.00086 -0.00076 1.79914 A68 1.90039 0.00119 -0.00268 0.00372 0.00103 1.90142 A69 1.97809 -0.00027 0.00130 0.00217 0.00347 1.98157 A70 1.88160 -0.00062 0.00227 0.00246 0.00473 1.88633 A71 1.94671 0.00022 -0.00053 -0.00232 -0.00285 1.94386 A72 1.94923 -0.00036 -0.00039 -0.00467 -0.00506 1.94417 A73 1.77101 -0.00125 -0.00103 -0.00780 -0.00986 1.76115 A74 1.95086 0.00136 0.00730 0.02532 0.03289 1.98375 A75 1.90802 0.00045 0.00003 0.00903 0.00917 1.91719 A76 1.96224 -0.00081 -0.00483 -0.02318 -0.02745 1.93479 A77 1.90233 0.00096 -0.00144 0.00183 0.00060 1.90293 A78 1.95982 -0.00071 -0.00007 -0.00496 -0.00592 1.95390 A79 2.01180 0.00029 -0.00008 0.00066 0.00058 2.01238 A80 1.85498 0.00037 -0.00026 0.00058 0.00032 1.85529 A81 1.91405 -0.00038 0.00027 -0.00197 -0.00171 1.91234 A82 1.90342 -0.00052 -0.00054 -0.00290 -0.00344 1.89998 A83 1.85443 -0.00008 0.00068 0.00005 0.00073 1.85516 A84 1.92542 0.00034 -0.00008 0.00381 0.00373 1.92915 A85 2.00581 -0.00030 -0.00104 -0.00298 -0.00352 2.00229 A86 1.80896 -0.00054 -0.00257 -0.00973 -0.01300 1.79596 A87 1.95944 -0.00047 0.00125 -0.00561 -0.00441 1.95503 A88 1.89502 0.00101 0.00084 0.01054 0.01162 1.90664 A89 1.84414 0.00067 -0.00038 0.00767 0.00712 1.85126 A90 1.95230 -0.00035 0.00206 0.00042 0.00253 1.95484 A91 2.03886 0.00007 -0.00051 -0.00157 -0.00208 2.03678 A92 2.07192 0.00132 0.00002 0.00333 0.00335 2.07527 A93 2.17195 -0.00140 0.00046 -0.00185 -0.00139 2.17056 A94 2.05112 0.00008 -0.00229 -0.00846 -0.01215 2.03898 A95 2.07917 -0.00014 -0.00184 -0.00850 -0.01173 2.06744 A96 2.07056 -0.00008 -0.00263 -0.01065 -0.01488 2.05567 A97 2.03141 -0.00002 -0.00018 -0.00229 -0.00283 2.02857 A98 2.14517 -0.00025 -0.00219 -0.00833 -0.01089 2.13429 A99 2.03627 0.00018 -0.00071 -0.00237 -0.00348 2.03278 A100 2.06699 0.00022 0.00015 0.00068 0.00087 2.06785 A101 1.94091 -0.00002 0.00037 0.00054 0.00095 1.94185 A102 1.81314 0.00035 0.00003 0.00065 0.00065 1.81379 A103 1.84264 0.00001 0.00016 0.00094 0.00110 1.84374 A104 2.25488 -0.00042 0.00020 -0.00141 -0.00122 2.25366 A105 2.18373 0.00042 -0.00021 0.00072 0.00049 2.18422 A106 2.12587 -0.00063 0.00041 -0.00013 0.00027 2.12614 A107 2.05427 -0.00054 0.00212 0.00226 0.00437 2.05863 A108 2.10175 0.00118 -0.00244 -0.00176 -0.00422 2.09753 A109 1.90191 -0.00005 -0.00086 -0.00333 -0.00419 1.89772 A110 1.86724 0.00170 -0.00254 -0.00051 -0.00305 1.86420 A111 1.85065 0.00101 -0.00167 0.00101 -0.00066 1.84999 A112 1.92969 -0.00181 -0.00154 -0.01414 -0.01568 1.91401 A113 1.96677 -0.00035 -0.00225 -0.00548 -0.00772 1.95905 A114 1.92312 0.00001 -0.00235 -0.00359 -0.00593 1.91719 A115 1.92410 -0.00005 -0.00042 -0.00074 -0.00115 1.92295 A116 1.79921 0.00116 -0.00074 0.00105 -0.00013 1.79908 A117 2.10679 -0.00074 -0.00139 -0.00501 -0.00641 2.10038 A118 2.09377 0.00294 -0.00094 0.00315 0.00222 2.09599 A119 2.40178 -0.00157 -0.00459 -0.03536 -0.03995 2.36183 A120 1.98224 0.00037 0.00028 0.00069 0.00097 1.98321 A121 1.77243 -0.00023 -0.00057 -0.00348 -0.00405 1.76838 A122 1.81888 0.00020 -0.00064 -0.00233 -0.00297 1.81592 A123 2.06549 0.00007 -0.00062 0.00218 0.00156 2.06705 A124 2.01675 -0.00036 0.00126 -0.00064 0.00062 2.01737 A125 1.77288 -0.00006 0.00007 0.00298 0.00304 1.77592 A126 2.04585 0.00048 -0.00024 0.00160 0.00136 2.04721 A127 1.79961 -0.00214 -0.00173 -0.00375 -0.00549 1.79412 A128 1.70761 -0.00158 -0.00177 -0.00230 -0.00408 1.70353 A129 2.02770 0.00004 0.00121 0.00515 0.00636 2.03406 A130 2.04025 -0.00119 0.00178 0.00295 0.00472 2.04496 A131 1.79560 0.00447 0.00011 -0.00599 -0.00590 1.78970 D1 0.03066 -0.00031 0.00188 -0.00835 -0.00647 0.02419 D2 -3.09127 -0.00022 0.00203 -0.00509 -0.00307 -3.09434 D3 -3.13689 -0.00017 0.00149 -0.00254 -0.00104 -3.13793 D4 0.02437 -0.00009 0.00164 0.00072 0.00236 0.02673 D5 -0.02090 0.00023 0.00043 0.01228 0.01272 -0.00817 D6 3.12626 -0.00002 0.00429 0.01182 0.01612 -3.14081 D7 -3.13707 0.00010 0.00082 0.00660 0.00742 -3.12965 D8 0.01008 -0.00015 0.00467 0.00614 0.01082 0.02090 D9 -0.02869 0.00011 -0.00244 -0.00262 -0.00507 -0.03376 D10 -3.09826 0.00001 0.00006 -0.00157 -0.00151 -3.09977 D11 3.09390 0.00003 -0.00260 -0.00580 -0.00842 3.08548 D12 0.02433 -0.00007 -0.00011 -0.00475 -0.00486 0.01947 D13 0.00948 0.00003 -0.00221 -0.00510 -0.00731 0.00216 D14 3.09649 0.00016 -0.00052 0.00279 0.00230 3.09879 D15 -3.13725 0.00026 -0.00577 -0.00466 -0.01043 3.13550 D16 -0.05024 0.00039 -0.00408 0.00323 -0.00082 -0.05106 D17 0.01713 0.00016 0.00072 0.01000 0.01073 0.02785 D18 3.08125 0.00033 -0.00193 0.00927 0.00736 3.08861 D19 -3.06010 -0.00000 0.00584 0.01380 0.01962 -3.04048 D20 0.00402 0.00017 0.00319 0.01307 0.01626 0.02028 D21 -0.00761 -0.00023 0.00162 -0.00627 -0.00464 -0.01225 D22 -3.09316 -0.00031 -0.00028 -0.01449 -0.01473 -3.10789 D23 3.07559 -0.00010 -0.00305 -0.00994 -0.01301 3.06258 D24 -0.00996 -0.00018 -0.00495 -0.01816 -0.02310 -0.03307 D25 -0.00400 -0.00005 -0.00658 0.00633 -0.00025 -0.00424 D26 3.14098 -0.00001 0.01053 -0.00960 0.00093 -3.14128 D27 0.00236 0.00002 0.00625 -0.00898 -0.00274 -0.00038 D28 3.14056 -0.00002 -0.01094 0.00702 -0.00392 3.13664 D29 0.00112 0.00032 -0.00528 0.00809 0.00280 0.00393 D30 -3.13020 0.00019 -0.00156 0.00671 0.00515 -3.12506 D31 -0.01034 -0.00016 0.00332 -0.00434 -0.00101 -0.01136 D32 -3.08685 -0.00014 0.00093 -0.00854 -0.00761 -3.09446 D33 3.12132 -0.00003 -0.00028 -0.00302 -0.00330 3.11802 D34 0.04481 -0.00002 -0.00267 -0.00722 -0.00989 0.03491 D35 -3.04410 0.00014 -0.00318 -0.00914 -0.01232 -3.05642 D36 1.20329 0.00019 -0.00335 -0.00698 -0.01033 1.19296 D37 -0.91741 -0.00010 -0.00240 -0.01003 -0.01243 -0.92984 D38 -0.97985 0.00021 -0.00405 -0.00864 -0.01270 -0.99255 D39 -3.01565 0.00027 -0.00422 -0.00649 -0.01071 -3.02636 D40 1.14683 -0.00003 -0.00328 -0.00954 -0.01281 1.13402 D41 1.16527 -0.00010 -0.00324 -0.01121 -0.01445 1.15082 D42 -0.87053 -0.00005 -0.00341 -0.00905 -0.01246 -0.88299 D43 -2.99123 -0.00035 -0.00246 -0.01210 -0.01456 -3.00579 D44 -2.77591 0.00072 0.01556 0.07120 0.08677 -2.68914 D45 1.42225 0.00018 0.01650 0.06946 0.08596 1.50821 D46 -0.68300 0.00052 0.01566 0.07001 0.08567 -0.59734 D47 2.96802 0.00074 -0.02184 0.07416 0.05215 3.02017 D48 0.89826 0.00203 -0.02083 0.08026 0.05961 0.95787 D49 -1.15285 0.00041 -0.02048 0.07225 0.05169 -1.10115 D50 0.94457 -0.00039 -0.02022 0.06693 0.04657 0.99114 D51 -1.12519 0.00089 -0.01921 0.07303 0.05403 -1.07116 D52 3.10689 -0.00072 -0.01885 0.06502 0.04612 -3.13018 D53 -1.18429 0.00072 -0.01852 0.07374 0.05509 -1.12919 D54 3.02914 0.00201 -0.01751 0.07984 0.06255 3.09169 D55 0.97804 0.00040 -0.01716 0.07184 0.05464 1.03267 D56 1.41992 0.00288 -0.01672 -0.05329 -0.07003 1.34990 D57 -2.76083 0.00219 -0.01740 -0.05037 -0.06779 -2.82862 D58 -0.69196 0.00056 -0.01951 -0.05899 -0.07847 -0.77043 D59 -2.89248 0.00006 0.00205 0.01151 0.01355 -2.87893 D60 0.28008 0.00008 0.00316 0.01450 0.01766 0.29774 D61 0.32547 -0.00010 0.00468 0.01233 0.01701 0.34248 D62 -2.78514 -0.00007 0.00580 0.01531 0.02111 -2.76403 D63 3.12181 0.00008 -0.00318 -0.00814 -0.01132 3.11050 D64 0.00601 -0.00002 0.00016 -0.00663 -0.00647 -0.00045 D65 -0.02216 -0.00009 -0.00097 -0.00994 -0.01091 -0.03307 D66 -3.13796 -0.00020 0.00236 -0.00842 -0.00606 3.13917 D67 -0.00826 -0.00001 -0.00011 0.00369 0.00358 -0.00467 D68 3.12475 0.00014 -0.00172 0.00511 0.00339 3.12814 D69 3.13521 0.00013 -0.00184 0.00510 0.00326 3.13847 D70 -0.01497 0.00028 -0.00345 0.00652 0.00307 -0.01190 D71 -3.13053 -0.00020 0.00320 -0.00720 -0.00400 -3.13453 D72 0.00876 -0.00037 0.00533 -0.00893 -0.00361 0.00516 D73 2.96008 -0.00034 -0.00862 -0.03905 -0.04731 2.91277 D74 0.24860 0.00000 0.01055 0.03175 0.04195 0.29055 D75 -0.20733 -0.00023 -0.01196 -0.04056 -0.05217 -0.25950 D76 -2.91881 0.00012 0.00721 0.03023 0.03709 -2.88172 D77 -0.00072 0.00005 0.00272 0.00235 0.00508 0.00436 D78 -3.11748 -0.00006 0.00593 0.00380 0.00973 -3.10776 D79 0.00414 0.00001 -0.00269 0.00353 0.00084 0.00498 D80 -3.12695 -0.00017 -0.00071 0.00180 0.00109 -3.12587 D81 0.01460 -0.00008 0.00023 -0.00149 -0.00126 0.01334 D82 3.09453 -0.00013 0.00252 0.00238 0.00491 3.09944 D83 -3.13569 0.00007 -0.00140 -0.00006 -0.00147 -3.13716 D84 -0.05575 0.00002 0.00088 0.00381 0.00470 -0.05105 D85 -2.74714 -0.00001 -0.00008 0.00077 0.00069 -2.74644 D86 1.45009 -0.00037 0.00002 -0.00507 -0.00504 1.44505 D87 -0.70050 0.00021 0.00011 0.00446 0.00457 -0.69593 D88 -0.66629 -0.00002 -0.00027 -0.00122 -0.00150 -0.66779 D89 -2.75225 -0.00037 -0.00017 -0.00707 -0.00723 -2.75948 D90 1.38034 0.00020 -0.00008 0.00247 0.00238 1.38273 D91 1.40223 0.00010 -0.00017 0.00205 0.00188 1.40410 D92 -0.68373 -0.00025 -0.00007 -0.00379 -0.00386 -0.68759 D93 -2.83433 0.00032 0.00002 0.00574 0.00576 -2.82857 D94 2.65503 -0.00018 0.00011 -0.00309 -0.00298 2.65204 D95 0.51893 -0.00000 -0.00013 -0.00044 -0.00058 0.51835 D96 -1.52315 0.00008 -0.00096 -0.00201 -0.00298 -1.52613 D97 -2.38894 0.00021 0.01770 0.04487 0.06248 -2.32645 D98 1.80456 -0.00022 0.02124 0.05704 0.07832 1.88288 D99 -0.33990 -0.00015 0.02147 0.05204 0.07338 -0.26652 D100 -0.29252 0.00050 0.01510 0.04317 0.05819 -0.23433 D101 -2.38221 0.00008 0.01864 0.05534 0.07403 -2.30818 D102 1.75652 0.00015 0.01886 0.05034 0.06909 1.82561 D103 1.71502 0.00015 0.01547 0.04178 0.05709 1.77211 D104 -0.37467 -0.00027 0.01902 0.05395 0.07293 -0.30174 D105 -2.51913 -0.00020 0.01924 0.04895 0.06799 -2.45114 D106 2.95675 -0.00172 -0.00794 -0.02717 -0.03530 2.92145 D107 0.74692 -0.00041 -0.00606 -0.01741 -0.02384 0.72308 D108 -1.25688 0.00013 -0.00681 -0.01449 -0.02146 -1.27834 D109 0.56387 0.00003 0.00017 0.00152 0.00169 0.56556 D110 -1.43120 0.00031 -0.00136 -0.00238 -0.00374 -1.43494 D111 2.67121 0.00006 0.00027 -0.00070 -0.00042 2.67079 D112 2.60838 0.00025 -0.00246 -0.00138 -0.00385 2.60453 D113 0.61330 0.00053 -0.00399 -0.00528 -0.00928 0.60403 D114 -1.56747 0.00028 -0.00236 -0.00360 -0.00596 -1.57343 D115 -1.47617 -0.00011 -0.00055 -0.00037 -0.00091 -1.47708 D116 2.81194 0.00017 -0.00208 -0.00427 -0.00634 2.80560 D117 0.63116 -0.00008 -0.00045 -0.00258 -0.00302 0.62815 D118 -2.83479 0.00029 -0.03399 -0.08957 -0.12359 -2.95838 D119 1.49547 0.00028 -0.03318 -0.09105 -0.12422 1.37126 D120 -0.69666 0.00017 -0.03443 -0.09621 -0.13062 -0.82728 D121 -0.20971 -0.00006 -0.01830 -0.05174 -0.07004 -0.27976 D122 -2.30443 0.00098 -0.01547 -0.03180 -0.04706 -2.35149 D123 1.79795 0.00060 -0.02041 -0.04993 -0.07063 1.72733 D124 1.86816 -0.00107 -0.02005 -0.06444 -0.08452 1.78364 D125 -0.22656 -0.00003 -0.01721 -0.04450 -0.06154 -0.28810 D126 -2.40736 -0.00041 -0.02216 -0.06263 -0.08510 -2.49246 D127 -2.27974 -0.00017 -0.02095 -0.05719 -0.07804 -2.35778 D128 1.90872 0.00087 -0.01811 -0.03725 -0.05506 1.85366 D129 -0.27208 0.00050 -0.02306 -0.05538 -0.07862 -0.35070 D130 2.23483 0.00111 -0.01373 -0.04566 -0.05984 2.17499 D131 0.25633 -0.00061 -0.01038 -0.03858 -0.04850 0.20783 D132 -1.88306 -0.00001 -0.01216 -0.04383 -0.05602 -1.93907 D133 1.82762 -0.00038 -0.00105 -0.00435 -0.00540 1.82222 D134 -0.28305 -0.00016 -0.00013 -0.00150 -0.00163 -0.28467 D135 -2.36427 -0.00058 -0.00002 -0.00531 -0.00533 -2.36960 D136 -2.44695 0.00064 -0.00310 0.00045 -0.00265 -2.44960 D137 1.72558 0.00086 -0.00218 0.00330 0.00112 1.72670 D138 -0.35564 0.00044 -0.00207 -0.00051 -0.00258 -0.35823 D139 -0.30099 -0.00008 -0.00239 -0.00521 -0.00760 -0.30859 D140 -2.41165 0.00013 -0.00147 -0.00236 -0.00383 -2.41548 D141 1.79031 -0.00028 -0.00136 -0.00617 -0.00753 1.78278 D142 -0.57097 -0.00008 0.02087 0.05967 0.08053 -0.49044 D143 -2.51216 -0.00018 0.02090 0.05768 0.07858 -2.43357 D144 1.62662 0.00019 0.02027 0.06190 0.08217 1.70879 D145 2.74379 -0.00003 0.01496 0.04902 0.06387 2.80766 D146 0.67881 -0.00075 0.01620 0.04411 0.06005 0.73886 D147 -1.43115 0.00026 0.01466 0.05262 0.06727 -1.36388 D148 -1.45274 0.00045 0.02072 0.06342 0.08408 -1.36866 D149 2.76546 -0.00026 0.02197 0.05851 0.08026 2.84572 D150 0.65550 0.00075 0.02042 0.06702 0.08748 0.74298 D151 0.73191 -0.00032 0.01599 0.04186 0.05802 0.78993 D152 -1.33306 -0.00104 0.01723 0.03695 0.05420 -1.27887 D153 2.84016 -0.00003 0.01568 0.04546 0.06141 2.90157 D154 -1.97383 0.00057 0.07190 0.31736 0.38854 -1.58529 D155 2.33079 0.00177 0.07149 0.32554 0.39789 2.72867 D156 0.17793 0.00166 0.07724 0.34458 0.42168 0.59960 D157 -0.98935 -0.00028 -0.00223 -0.02254 -0.02477 -1.01412 D158 2.22890 -0.00024 -0.00507 -0.02747 -0.03254 2.19637 D159 1.09476 0.00000 -0.00302 -0.02349 -0.02651 1.06825 D160 -1.97017 0.00004 -0.00585 -0.02842 -0.03427 -2.00444 D161 -3.11314 0.00009 -0.00302 -0.02048 -0.02350 -3.13664 D162 0.10512 0.00012 -0.00585 -0.02541 -0.03127 0.07385 D163 -0.14375 0.00009 0.00011 0.00096 0.00107 -0.14268 D164 -2.32272 -0.00018 0.00069 0.00152 0.00221 -2.32051 D165 1.93002 0.00003 0.00023 0.00099 0.00122 1.93124 D166 1.23078 -0.00047 -0.03206 -0.14083 -0.17269 1.05809 D167 -1.96460 -0.00041 -0.03029 -0.13301 -0.16311 -2.12771 D168 -3.03642 -0.00066 -0.03534 -0.14766 -0.18327 3.06349 D169 0.05138 -0.00059 -0.03357 -0.13984 -0.17368 -0.12230 D170 -0.93954 -0.00018 -0.03269 -0.13746 -0.17007 -1.10961 D171 2.14826 -0.00011 -0.03093 -0.12964 -0.16048 1.98778 D172 -0.89757 0.00013 -0.00688 -0.02050 -0.02684 -0.92441 D173 -3.03772 0.00028 -0.00465 -0.01693 -0.02128 -3.05900 D174 1.21720 -0.00095 -0.00586 -0.03299 -0.03874 1.17847 D175 3.08240 -0.00021 -0.00234 -0.01354 -0.01581 3.06660 D176 0.34869 -0.00001 0.00677 0.02282 0.02951 0.37820 D177 -0.09213 -0.00019 -0.00354 -0.01661 -0.02007 -0.11220 D178 -2.82585 0.00002 0.00558 0.01974 0.02525 -2.80060 D179 2.92906 -0.00004 -0.00236 -0.00501 -0.00737 2.92169 D180 0.69221 -0.00019 -0.00135 -0.00565 -0.00700 0.68520 D181 -1.14483 -0.00011 -0.00106 -0.00708 -0.00814 -1.15298 D182 0.08032 0.00043 -0.00628 -0.01522 -0.02151 0.05881 D183 -2.17097 0.00185 -0.00624 -0.02005 -0.02628 -2.19725 D184 2.27518 -0.00195 -0.00549 -0.01237 -0.01788 2.25730 D185 3.14050 -0.00038 0.00350 0.00752 0.01102 -3.13167 D186 0.95823 -0.00072 0.00399 0.00804 0.01204 0.97027 D187 -1.26960 -0.00025 0.00269 0.00491 0.00759 -1.26200 D188 2.36725 -0.00110 -0.00035 -0.00151 -0.00188 2.36538 D189 0.10482 0.00002 0.00055 -0.00416 -0.00361 0.10121 D190 -2.14693 -0.00211 -0.00269 -0.00670 -0.00937 -2.15630 D191 -1.84376 0.00129 0.00761 0.04275 0.05036 -1.79341 D192 0.34378 0.00169 0.00830 0.04143 0.04973 0.39351 D193 2.60272 0.00150 0.00838 0.04618 0.05456 2.65728 D194 2.83976 0.00199 0.01408 0.06810 0.08220 2.92196 D195 -1.24460 0.00080 0.01346 0.07001 0.08346 -1.16114 D196 0.99935 0.00374 0.01636 0.07389 0.09023 1.08959 Item Value Threshold Converged? Maximum Force 0.006789 0.002500 NO RMS Force 0.001044 0.001667 YES Maximum Displacement 1.380619 0.010000 NO RMS Displacement 0.231848 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H28N7O14P2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.437693 4.686755 0.721752 2 6 0 2.636207 4.309227 2.051425 3 6 0 2.657936 3.762841 -0.282615 4 6 0 3.277135 2.121476 1.304837 5 6 0 -6.410318 3.003720 0.584824 6 6 0 -4.622967 -0.291401 -1.624371 7 6 0 -1.324046 -2.615118 0.466759 8 6 0 4.834505 -1.644742 -1.400141 9 6 0 3.080916 3.017845 2.349635 10 6 0 -5.563166 1.609890 -1.520653 11 6 0 -6.173425 2.868928 -1.708798 12 6 0 -5.449406 1.177485 -0.197309 13 6 0 -2.679603 -2.370790 1.093366 14 6 0 3.979634 -0.451538 -1.781129 15 6 0 -3.814115 -3.177608 0.451905 16 6 0 4.563633 0.544875 -2.824723 17 6 0 -5.041797 -2.326546 0.842949 18 6 0 4.270412 1.936612 -2.141875 19 6 0 -4.478526 -0.884881 0.857297 20 6 0 3.241335 1.531075 -1.089942 21 6 0 3.224385 2.649825 3.820604 22 7 0 -6.320077 3.432744 -2.933840 23 7 0 3.943976 1.529848 4.103337 24 7 0 -6.594248 3.550105 -0.627667 25 7 0 -5.850725 1.829716 0.897479 26 7 0 -5.036132 0.678132 -2.401411 27 7 0 -4.846020 -0.067536 -0.274716 28 7 0 3.071431 2.508283 0.027225 29 8 0 -3.832439 -4.484549 1.008448 30 8 0 3.899910 0.422604 -4.056156 31 8 0 -5.429771 -2.659152 2.161189 32 8 0 3.731221 2.904493 -3.029643 33 8 0 1.752292 -0.664386 1.826376 34 8 0 3.372506 -4.695478 0.257011 35 8 0 2.668089 3.339592 4.657403 36 8 0 0.959959 -0.562773 -0.637091 37 8 0 2.600680 -3.572780 -1.999528 38 8 0 -3.047034 -1.011345 0.893982 39 8 0 3.762955 0.346288 -0.586408 40 8 0 -0.339463 -1.877281 1.249936 41 8 0 4.233607 -2.388191 -0.307035 42 8 0 1.834175 -2.801991 0.424737 43 15 0 1.028350 -1.396100 0.579790 44 15 0 2.983071 -3.380239 -0.589490 45 1 0 2.096900 5.682102 0.462797 46 1 0 2.433374 4.989480 2.872018 47 1 0 2.528809 3.972131 -1.337518 48 1 0 3.531187 1.078937 1.434093 49 1 0 -6.769381 3.596806 1.422122 50 1 0 -4.137115 -1.191607 -1.976633 51 1 0 -1.071312 -3.678628 0.503925 52 1 0 -1.307128 -2.250243 -0.564285 53 1 0 5.810790 -1.336822 -1.018390 54 1 0 4.967948 -2.286918 -2.274483 55 1 0 -2.635121 -2.614416 2.164617 56 1 0 3.003841 -0.785257 -2.149225 57 1 0 -3.689902 -3.210395 -0.640020 58 1 0 5.644265 0.405571 -2.965365 59 1 0 -5.882611 -2.421078 0.141736 60 1 0 5.170863 2.300295 -1.638349 61 1 0 -4.839703 -0.359676 1.744713 62 1 0 2.242857 1.389240 -1.524156 63 1 0 -6.940756 4.226838 -2.998735 64 1 0 -6.220940 2.845392 -3.748502 65 1 0 4.091944 1.328901 5.084556 66 1 0 4.618956 1.145613 3.458618 67 1 0 -4.436519 -5.037476 0.486257 68 1 0 3.564531 1.311528 -4.286030 69 1 0 -5.153530 -3.586230 2.297311 70 1 0 4.450149 3.414993 -3.431109 71 1 0 1.615951 -1.142471 2.664658 72 1 0 3.350859 -5.478534 -0.320525 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0748606 0.0399706 0.0343200 724 basis functions, 1392 primitive gaussians, 724 cartesian basis functions 172 alpha electrons 172 beta electrons nuclear repulsion energy 6241.8039132971 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2936.10096943 A.U. after 16 cycles Convg = 0.9572D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007979859 RMS 0.001202255 Step number 19 out of a maximum of 413 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.00D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00189 0.00232 0.00314 0.00368 0.00421 Eigenvalues --- 0.00636 0.00857 0.01101 0.01174 0.01283 Eigenvalues --- 0.01346 0.01357 0.01648 0.01854 0.01862 Eigenvalues --- 0.01938 0.01963 0.01987 0.02002 0.02037 Eigenvalues --- 0.02051 0.02062 0.02084 0.02102 0.02186 Eigenvalues --- 0.02227 0.02276 0.02350 0.02357 0.02381 Eigenvalues --- 0.02446 0.02692 0.02704 0.02860 0.02991 Eigenvalues --- 0.03080 0.03195 0.03473 0.03746 0.03772 Eigenvalues --- 0.03795 0.03853 0.04027 0.04080 0.04268 Eigenvalues --- 0.04625 0.04874 0.04932 0.05030 0.05100 Eigenvalues --- 0.05248 0.05319 0.05358 0.05425 0.05478 Eigenvalues --- 0.05502 0.05509 0.05533 0.05575 0.05627 Eigenvalues --- 0.05676 0.05886 0.05963 0.05997 0.06049 Eigenvalues --- 0.06270 0.06400 0.07052 0.07326 0.07865 Eigenvalues --- 0.08363 0.08402 0.08632 0.09817 0.10015 Eigenvalues --- 0.11551 0.11975 0.12504 0.13356 0.13736 Eigenvalues --- 0.14000 0.14170 0.14526 0.14735 0.15178 Eigenvalues --- 0.15415 0.15666 0.15765 0.15928 0.15991 Eigenvalues --- 0.15994 0.15996 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16008 0.16031 0.16050 Eigenvalues --- 0.16099 0.16182 0.16502 0.16702 0.17028 Eigenvalues --- 0.17372 0.17889 0.18905 0.19087 0.19530 Eigenvalues --- 0.19899 0.20827 0.21725 0.21960 0.22069 Eigenvalues --- 0.22110 0.22442 0.23417 0.23541 0.23602 Eigenvalues --- 0.23657 0.24206 0.24743 0.24872 0.24948 Eigenvalues --- 0.24988 0.24993 0.24998 0.25008 0.25067 Eigenvalues --- 0.25228 0.25618 0.25771 0.26292 0.27095 Eigenvalues --- 0.27660 0.27843 0.28156 0.28291 0.28636 Eigenvalues --- 0.29217 0.33850 0.33990 0.34018 0.34168 Eigenvalues --- 0.34183 0.34200 0.34225 0.34249 0.34257 Eigenvalues --- 0.34328 0.34334 0.34923 0.35925 0.37021 Eigenvalues --- 0.38280 0.38870 0.39022 0.39745 0.39936 Eigenvalues --- 0.40287 0.40912 0.41305 0.41438 0.41604 Eigenvalues --- 0.41662 0.43251 0.43614 0.43698 0.43759 Eigenvalues --- 0.43910 0.44105 0.44404 0.44668 0.44761 Eigenvalues --- 0.45443 0.48882 0.49497 0.50052 0.50382 Eigenvalues --- 0.50992 0.51151 0.51282 0.51361 0.51488 Eigenvalues --- 0.51885 0.52896 0.53201 0.53870 0.55758 Eigenvalues --- 0.56538 0.57351 0.60949 0.61061 0.61269 Eigenvalues --- 0.62879 0.64460 0.65544 0.72634 0.76867 Eigenvalues --- 0.78386 0.88716 0.89959 0.94527 0.95205 Eigenvalues --- 0.96269 0.98950 0.99409 1.00786 1.18171 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.910 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.71354 0.28646 Cosine: 0.910 > 0.500 Length: 1.101 GDIIS step was calculated using 2 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.19894294 RMS(Int)= 0.00432068 Iteration 2 RMS(Cart)= 0.01223124 RMS(Int)= 0.00014813 Iteration 3 RMS(Cart)= 0.00002970 RMS(Int)= 0.00014754 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00014754 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63883 -0.00055 -0.00027 -0.00158 -0.00185 2.63698 R2 2.61225 0.00038 0.00014 0.00148 0.00161 2.61387 R3 2.04747 0.00040 0.00043 -0.00094 -0.00052 2.04695 R4 2.64181 0.00034 0.00037 0.00128 0.00165 2.64346 R5 2.05038 0.00030 0.00045 -0.00129 -0.00085 2.04954 R6 2.56397 0.00046 -0.00021 -0.00103 -0.00124 2.56273 R7 2.04693 0.00015 0.00047 -0.00137 -0.00090 2.04603 R8 2.62773 -0.00115 -0.00063 -0.00072 -0.00135 2.62637 R9 2.55234 0.00167 -0.00035 0.00585 0.00549 2.55783 R10 2.04242 0.00034 0.00091 -0.00248 -0.00157 2.04085 R11 2.53709 -0.00024 -0.00011 0.00003 -0.00007 2.53702 R12 2.52770 0.00011 0.00003 0.00011 0.00014 2.52785 R13 2.05429 0.00048 0.00057 -0.00143 -0.00086 2.05342 R14 2.47438 -0.00079 -0.00030 0.00003 -0.00027 2.47411 R15 2.61946 0.00052 0.00045 -0.00104 -0.00059 2.61887 R16 2.04450 0.00015 0.00042 -0.00140 -0.00098 2.04352 R17 2.85959 -0.00030 -0.00089 0.00082 -0.00007 2.85952 R18 2.75613 -0.00090 0.00048 -0.00452 -0.00404 2.75209 R19 2.06691 0.00009 0.00015 0.00039 0.00053 2.06744 R20 2.06705 0.00002 0.00007 -0.00019 -0.00012 2.06692 R21 2.86572 -0.00167 -0.00222 0.00204 -0.00018 2.86554 R22 2.74412 -0.00437 -0.00072 -0.00796 -0.00868 2.73545 R23 2.06463 -0.00008 -0.00018 0.00147 0.00129 2.06592 R24 2.06549 0.00038 0.00013 0.00060 0.00073 2.06622 R25 2.87820 -0.00257 0.00172 -0.01255 -0.01083 2.86738 R26 2.66779 -0.00021 0.00006 -0.00017 -0.00012 2.66767 R27 2.63964 0.00001 -0.00029 0.00104 0.00074 2.64039 R28 2.61962 0.00005 0.00067 -0.00270 -0.00202 2.61760 R29 2.56344 0.00182 -0.00058 0.00180 0.00122 2.56465 R30 2.54232 -0.00010 0.00003 -0.00018 -0.00016 2.54217 R31 2.52476 0.00029 -0.00014 0.00100 0.00086 2.52562 R32 2.61858 0.00062 0.00059 -0.00128 -0.00069 2.61789 R33 2.89661 0.00116 -0.00015 0.00476 0.00460 2.90121 R34 2.68770 -0.00034 0.00004 -0.00012 -0.00008 2.68762 R35 2.07776 -0.00013 0.00008 -0.00081 -0.00072 2.07704 R36 2.94153 0.00036 -0.00136 -0.00643 -0.00769 2.93384 R37 2.74553 0.00173 0.00033 -0.00199 -0.00156 2.74397 R38 2.06926 -0.00008 -0.00003 -0.00175 -0.00178 2.06748 R39 2.91804 0.00156 0.00087 -0.00195 -0.00108 2.91696 R40 2.68459 -0.00020 -0.00088 0.00279 0.00191 2.68650 R41 2.07767 -0.00002 -0.00004 -0.00036 -0.00040 2.07727 R42 2.98145 -0.00246 0.00053 -0.00950 -0.00905 2.97241 R43 2.65364 -0.00019 -0.00185 0.00329 0.00144 2.65508 R44 2.07608 0.00024 0.00095 -0.00089 0.00006 2.07614 R45 2.92504 0.00006 -0.00014 0.00029 0.00015 2.92519 R46 2.67175 -0.00056 -0.00100 0.00285 0.00185 2.67360 R47 2.07664 -0.00009 -0.00003 -0.00034 -0.00037 2.07627 R48 2.88455 0.00560 0.00382 0.02358 0.02727 2.91183 R49 2.68291 -0.00186 -0.00191 -0.00152 -0.00343 2.67949 R50 2.06717 0.00126 -0.00006 0.00475 0.00469 2.07186 R51 2.72838 0.00098 0.00018 0.00058 0.00075 2.72914 R52 2.71655 0.00013 -0.00066 0.00440 0.00374 2.72029 R53 2.06473 0.00015 0.00005 0.00012 0.00018 2.06491 R54 2.82314 0.00033 -0.00093 0.00654 0.00561 2.82875 R55 2.62485 0.00006 -0.00083 0.00403 0.00322 2.62808 R56 2.07493 0.00016 -0.00050 0.00121 0.00071 2.07564 R57 2.57176 0.00173 0.00037 -0.00178 -0.00141 2.57035 R58 2.30320 -0.00053 -0.00029 0.00148 0.00119 2.30439 R59 1.90857 0.00061 0.00019 -0.00103 -0.00085 1.90772 R60 1.90711 0.00062 0.00017 -0.00099 -0.00083 1.90629 R61 1.91326 0.00055 0.00059 -0.00206 -0.00147 1.91180 R62 1.90750 0.00053 0.00035 -0.00161 -0.00126 1.90624 R63 1.83539 0.00004 -0.00058 0.00032 -0.00027 1.83513 R64 1.84721 -0.00221 -0.00016 -0.00538 -0.00554 1.84167 R65 1.84605 -0.00133 -0.00034 -0.00137 -0.00170 1.84435 R66 1.83083 0.00219 -0.00059 0.00520 0.00461 1.83545 R67 3.05498 -0.00402 -0.00315 -0.00429 -0.00744 3.04754 R68 1.84175 -0.00097 0.00079 -0.00510 -0.00431 1.83744 R69 3.04597 -0.00630 0.00019 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-0.01667 -0.03977 -0.05660 -0.29093 D101 -2.30818 -0.00016 -0.02121 -0.05071 -0.07175 -2.37993 D102 1.82561 0.00026 -0.01979 -0.04524 -0.06514 1.76047 D103 1.77211 0.00043 -0.01635 -0.04014 -0.05677 1.71534 D104 -0.30174 -0.00031 -0.02089 -0.05107 -0.07192 -0.37366 D105 -2.45114 0.00010 -0.01948 -0.04560 -0.06531 -2.51644 D106 2.92145 -0.00024 0.01011 -0.00703 0.00267 2.92412 D107 0.72308 -0.00046 0.00683 0.00431 0.01041 0.73349 D108 -1.27834 -0.00042 0.00615 0.00622 0.01203 -1.26631 D109 0.56556 0.00002 -0.00048 0.00329 0.00279 0.56835 D110 -1.43494 0.00029 0.00107 0.00152 0.00259 -1.43235 D111 2.67079 -0.00004 0.00012 0.00516 0.00527 2.67606 D112 2.60453 0.00049 0.00110 0.01055 0.01164 2.61617 D113 0.60403 0.00076 0.00266 0.00879 0.01145 0.61547 D114 -1.57343 0.00043 0.00171 0.01242 0.01412 -1.55930 D115 -1.47708 0.00003 0.00026 0.00426 0.00451 -1.47257 D116 2.80560 0.00029 0.00182 0.00250 0.00431 2.80991 D117 0.62815 -0.00004 0.00086 0.00613 0.00699 0.63514 D118 -2.95838 0.00066 0.03540 0.06922 0.10461 -2.85377 D119 1.37126 0.00083 0.03558 0.06761 0.10322 1.47448 D120 -0.82728 0.00081 0.03742 0.07036 0.10775 -0.71953 D121 -0.27976 0.00012 0.02007 0.06094 0.08123 -0.19853 D122 -2.35149 -0.00052 0.01348 0.07782 0.09144 -2.26006 D123 1.72733 -0.00000 0.02023 0.07805 0.09840 1.82572 D124 1.78364 0.00005 0.02421 0.05270 0.07703 1.86067 D125 -0.28810 -0.00058 0.01763 0.06958 0.08724 -0.20086 D126 -2.49246 -0.00007 0.02438 0.06981 0.09420 -2.39826 D127 -2.35778 0.00027 0.02236 0.06725 0.08977 -2.26801 D128 1.85366 -0.00037 0.01577 0.08414 0.09998 1.95365 D129 -0.35070 0.00014 0.02252 0.08436 0.10694 -0.24376 D130 2.17499 0.00068 0.01714 0.04811 0.06483 2.23982 D131 0.20783 -0.00070 0.01389 0.03220 0.04661 0.25444 D132 -1.93907 -0.00024 0.01605 0.03019 0.04614 -1.89293 D133 1.82222 -0.00026 0.00155 0.00614 0.00769 1.82991 D134 -0.28467 -0.00027 0.00047 0.00756 0.00803 -0.27664 D135 -2.36960 -0.00051 0.00153 0.00377 0.00531 -2.36429 D136 -2.44960 0.00080 0.00076 0.01247 0.01322 -2.43637 D137 1.72670 0.00078 -0.00032 0.01388 0.01356 1.74026 D138 -0.35823 0.00054 0.00074 0.01010 0.01084 -0.34739 D139 -0.30859 0.00013 0.00218 0.00490 0.00707 -0.30152 D140 -2.41548 0.00011 0.00110 0.00631 0.00741 -2.40807 D141 1.78278 -0.00013 0.00216 0.00253 0.00469 1.78747 D142 -0.49044 -0.00033 -0.02307 0.00021 -0.02287 -0.51330 D143 -2.43357 -0.00036 -0.02251 -0.00130 -0.02379 -2.45736 D144 1.70879 -0.00001 -0.02354 0.00097 -0.02258 1.68621 D145 2.80766 -0.00117 -0.01830 -0.07191 -0.09009 2.71757 D146 0.73886 -0.00026 -0.01720 -0.06677 -0.08385 0.65501 D147 -1.36388 0.00056 -0.01927 -0.06285 -0.08185 -1.44573 D148 -1.36866 -0.00219 -0.02409 -0.07621 -0.10036 -1.46902 D149 2.84572 -0.00129 -0.02299 -0.07108 -0.09412 2.75161 D150 0.74298 -0.00046 -0.02506 -0.06716 -0.09212 0.65086 D151 0.78993 -0.00154 -0.01662 -0.10000 -0.11652 0.67341 D152 -1.27887 -0.00064 -0.01553 -0.09486 -0.11028 -1.38915 D153 2.90157 0.00019 -0.01759 -0.09094 -0.10828 2.79329 D154 -1.58529 0.00016 -0.11130 0.13618 0.02443 -1.56086 D155 2.72867 0.00074 -0.11398 0.14093 0.02732 2.75599 D156 0.59960 0.00000 -0.12079 0.15433 0.03360 0.63320 D157 -1.01412 -0.00028 0.00710 -0.00960 -0.00249 -1.01661 D158 2.19637 -0.00029 0.00932 -0.01312 -0.00378 2.19258 D159 1.06825 0.00006 0.00759 -0.00849 -0.00091 1.06734 D160 -2.00444 0.00006 0.00982 -0.01201 -0.00221 -2.00665 D161 -3.13664 0.00008 0.00673 -0.00540 0.00133 -3.13531 D162 0.07385 0.00007 0.00896 -0.00893 0.00003 0.07388 D163 -0.14268 0.00018 -0.00031 -0.01742 -0.01772 -0.16040 D164 -2.32051 -0.00013 -0.00063 -0.01928 -0.01991 -2.34042 D165 1.93124 0.00008 -0.00035 -0.01907 -0.01942 1.91183 D166 1.05809 0.00035 0.04947 -0.03183 0.01796 1.07604 D167 -2.12771 -0.00003 0.04672 -0.02393 0.02311 -2.10460 D168 3.06349 0.00052 0.05250 -0.02359 0.02855 3.09204 D169 -0.12230 0.00013 0.04975 -0.01570 0.03370 -0.08860 D170 -1.10961 -0.00045 0.04872 -0.02442 0.02433 -1.08528 D171 1.98778 -0.00083 0.04597 -0.01653 0.02948 2.01726 D172 -0.92441 0.00113 0.00769 0.03760 0.04571 -0.87870 D173 -3.05900 -0.00082 0.00610 0.03664 0.04303 -3.01597 D174 1.17847 -0.00014 0.01110 0.02602 0.03722 1.21569 D175 3.06660 -0.00035 0.00453 -0.01081 -0.00629 3.06030 D176 0.37820 -0.00008 -0.00845 -0.00479 -0.01322 0.36499 D177 -0.11220 -0.00018 0.00575 -0.00846 -0.00274 -0.11494 D178 -2.80060 0.00009 -0.00723 -0.00244 -0.00966 -2.81026 D179 2.92169 0.00094 0.00211 0.00023 0.00234 2.92404 D180 0.68520 -0.00088 0.00201 -0.00759 -0.00558 0.67962 D181 -1.15298 -0.00077 0.00233 -0.00327 -0.00094 -1.15392 D182 0.05881 -0.00011 0.00616 0.01298 0.01914 0.07795 D183 -2.19725 -0.00059 0.00753 0.01677 0.02429 -2.17296 D184 2.25730 0.00104 0.00512 0.00574 0.01087 2.26818 D185 -3.13167 -0.00064 -0.00316 -0.01958 -0.02273 3.12879 D186 0.97027 -0.00065 -0.00345 -0.02471 -0.02816 0.94211 D187 -1.26200 -0.00118 -0.00218 -0.02619 -0.02836 -1.29037 D188 2.36538 -0.00048 0.00054 -0.03561 -0.03510 2.33028 D189 0.10121 -0.00225 0.00103 -0.03465 -0.03362 0.06759 D190 -2.15630 0.00146 0.00268 -0.03648 -0.03377 -2.19007 D191 -1.79341 -0.00236 -0.01443 -0.01555 -0.02998 -1.82338 D192 0.39351 -0.00364 -0.01425 -0.01740 -0.03165 0.36187 D193 2.65728 -0.00099 -0.01563 -0.01138 -0.02702 2.63026 D194 2.92196 -0.00228 -0.02355 -0.02269 -0.04625 2.87571 D195 -1.16114 -0.00105 -0.02391 -0.02836 -0.05226 -1.21340 D196 1.08959 -0.00606 -0.02585 -0.02796 -0.05381 1.03578 Item Value Threshold Converged? Maximum Force 0.007980 0.002500 NO RMS Force 0.001202 0.001667 YES Maximum Displacement 0.767927 0.010000 NO RMS Displacement 0.201083 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H28N7O14P2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.610232 4.771817 0.475438 2 6 0 2.952683 4.484648 1.797364 3 6 0 2.706372 3.777265 -0.481045 4 6 0 3.461111 2.232951 1.144381 5 6 0 -6.405122 3.079449 0.759330 6 6 0 -4.619164 -0.119697 -1.588583 7 6 0 -1.416563 -2.639388 0.486830 8 6 0 4.718574 -1.765110 -1.300280 9 6 0 3.398558 3.203140 2.137563 10 6 0 -5.528185 1.789970 -1.401181 11 6 0 -6.113129 3.068054 -1.532150 12 6 0 -5.457805 1.281290 -0.101740 13 6 0 -2.789767 -2.387946 1.070642 14 6 0 3.873653 -0.584185 -1.737236 15 6 0 -3.917818 -3.137253 0.347421 16 6 0 4.452394 0.311228 -2.865784 17 6 0 -5.140779 -2.284456 0.747133 18 6 0 4.138778 1.765041 -2.353744 19 6 0 -4.550607 -0.857572 0.855869 20 6 0 3.182327 1.471133 -1.181947 21 6 0 3.704564 2.932477 3.598883 22 7 0 -6.219255 3.702860 -2.726985 23 7 0 4.416010 1.807540 3.878929 24 7 0 -6.551545 3.694218 -0.425160 25 7 0 -5.878769 1.877200 1.018045 26 7 0 -4.992919 0.900843 -2.318595 27 7 0 -4.874147 0.031990 -0.234867 28 7 0 3.130266 2.537162 -0.132368 29 8 0 -3.989755 -4.475450 0.821868 30 8 0 3.807236 0.023736 -4.080346 31 8 0 -5.581663 -2.674213 2.033753 32 8 0 3.495244 2.572311 -3.325692 33 8 0 1.650177 -0.843861 2.037340 34 8 0 3.312009 -4.791472 0.404118 35 8 0 3.279860 3.699673 4.446262 36 8 0 0.970351 -0.647309 -0.450146 37 8 0 2.495926 -3.696269 -1.843306 38 8 0 -3.120858 -1.013333 0.917167 39 8 0 3.703895 0.315596 -0.610286 40 8 0 -0.438447 -1.979449 1.340476 41 8 0 4.124319 -2.476502 -0.188460 42 8 0 1.739519 -2.940759 0.581742 43 15 0 0.961113 -1.514139 0.742472 44 15 0 2.891672 -3.490635 -0.439412 45 1 0 2.256750 5.753775 0.185385 46 1 0 2.861382 5.225922 2.583789 47 1 0 2.457720 3.917663 -1.525425 48 1 0 3.702000 1.195069 1.320762 49 1 0 -6.791424 3.623762 1.616797 50 1 0 -4.139290 -1.007303 -1.977510 51 1 0 -1.197521 -3.711219 0.475677 52 1 0 -1.351809 -2.223964 -0.522902 53 1 0 5.698490 -1.443716 -0.937451 54 1 0 4.849806 -2.438325 -2.151794 55 1 0 -2.796151 -2.682864 2.129440 56 1 0 2.883771 -0.923637 -2.056424 57 1 0 -3.756799 -3.111167 -0.739653 58 1 0 5.538329 0.176983 -2.964513 59 1 0 -5.961964 -2.326610 0.018401 60 1 0 5.044857 2.249297 -1.970900 61 1 0 -4.926481 -0.378131 1.762983 62 1 0 2.153211 1.322251 -1.535776 63 1 0 -6.823764 4.510436 -2.766002 64 1 0 -6.092912 3.166055 -3.571663 65 1 0 4.677673 1.673620 4.846964 66 1 0 4.987845 1.345228 3.188405 67 1 0 -4.509665 -5.003764 0.194470 68 1 0 3.491508 0.863845 -4.460233 69 1 0 -5.351093 -3.617744 2.129367 70 1 0 4.170923 3.028913 -3.853283 71 1 0 1.466542 -1.339344 2.853550 72 1 0 3.314462 -5.574829 -0.170247 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0731235 0.0398600 0.0334135 724 basis functions, 1392 primitive gaussians, 724 cartesian basis functions 172 alpha electrons 172 beta electrons nuclear repulsion energy 6206.5172120586 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2936.10152604 A.U. after 13 cycles Convg = 0.6912D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009190804 RMS 0.001136190 Step number 20 out of a maximum of 413 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.77D-01 RLast= 5.65D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00198 0.00232 0.00315 0.00378 0.00462 Eigenvalues --- 0.00728 0.00876 0.01114 0.01195 0.01280 Eigenvalues --- 0.01304 0.01391 0.01630 0.01859 0.01861 Eigenvalues --- 0.01940 0.01957 0.01981 0.02016 0.02036 Eigenvalues --- 0.02050 0.02058 0.02082 0.02103 0.02186 Eigenvalues --- 0.02227 0.02276 0.02351 0.02354 0.02379 Eigenvalues --- 0.02444 0.02690 0.02706 0.02865 0.02997 Eigenvalues --- 0.03102 0.03196 0.03471 0.03709 0.03771 Eigenvalues --- 0.03794 0.03834 0.04046 0.04084 0.04274 Eigenvalues --- 0.04618 0.04847 0.04950 0.04981 0.05035 Eigenvalues --- 0.05238 0.05309 0.05369 0.05436 0.05477 Eigenvalues --- 0.05496 0.05519 0.05548 0.05604 0.05689 Eigenvalues --- 0.05710 0.05891 0.05968 0.06011 0.06081 Eigenvalues --- 0.06237 0.06342 0.07057 0.07310 0.07865 Eigenvalues --- 0.08316 0.08401 0.08687 0.09838 0.09943 Eigenvalues --- 0.11575 0.12041 0.12585 0.13344 0.13746 Eigenvalues --- 0.14006 0.14163 0.14553 0.14840 0.14970 Eigenvalues --- 0.15412 0.15638 0.15793 0.15956 0.15991 Eigenvalues --- 0.15995 0.15997 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16010 0.16015 0.16057 Eigenvalues --- 0.16084 0.16240 0.16293 0.16972 0.17105 Eigenvalues --- 0.17402 0.17854 0.18953 0.19274 0.19521 Eigenvalues --- 0.19936 0.21016 0.21678 0.22002 0.22097 Eigenvalues --- 0.22133 0.22447 0.23418 0.23556 0.23605 Eigenvalues --- 0.23682 0.23991 0.24829 0.24928 0.24967 Eigenvalues --- 0.24984 0.24993 0.24998 0.25049 0.25078 Eigenvalues --- 0.25350 0.25703 0.25779 0.26645 0.27257 Eigenvalues --- 0.27692 0.28010 0.28224 0.28284 0.28482 Eigenvalues --- 0.30090 0.33850 0.33996 0.34015 0.34175 Eigenvalues --- 0.34194 0.34207 0.34225 0.34248 0.34251 Eigenvalues --- 0.34327 0.34337 0.34913 0.35971 0.37187 Eigenvalues --- 0.38267 0.38970 0.39144 0.39742 0.39955 Eigenvalues --- 0.40189 0.40864 0.41433 0.41505 0.41649 Eigenvalues --- 0.41704 0.43250 0.43606 0.43651 0.43723 Eigenvalues --- 0.43862 0.43965 0.44217 0.44589 0.44748 Eigenvalues --- 0.45448 0.48864 0.49479 0.49983 0.50370 Eigenvalues --- 0.50936 0.50997 0.51187 0.51349 0.51477 Eigenvalues --- 0.51883 0.52842 0.53176 0.53818 0.55749 Eigenvalues --- 0.56531 0.57332 0.60949 0.61061 0.61269 Eigenvalues --- 0.62790 0.64274 0.65571 0.72635 0.76869 Eigenvalues --- 0.78219 0.86081 0.88923 0.94057 0.94991 Eigenvalues --- 0.96314 0.99010 0.99472 1.00830 1.14529 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.844 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.68884 0.31116 Cosine: 0.844 > 0.500 Length: 1.183 GDIIS step was calculated using 2 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.13685117 RMS(Int)= 0.00100024 Iteration 2 RMS(Cart)= 0.00381675 RMS(Int)= 0.00003530 Iteration 3 RMS(Cart)= 0.00000392 RMS(Int)= 0.00003528 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003528 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63698 -0.00031 0.00058 -0.00131 -0.00075 2.63624 R2 2.61387 -0.00033 -0.00050 -0.00010 -0.00061 2.61326 R3 2.04695 0.00062 0.00016 0.00124 0.00140 2.04835 R4 2.64346 0.00024 -0.00051 0.00088 0.00036 2.64382 R5 2.04954 0.00061 0.00026 0.00095 0.00121 2.05075 R6 2.56273 -0.00048 0.00039 -0.00017 0.00022 2.56295 R7 2.04603 0.00094 0.00028 0.00144 0.00172 2.04775 R8 2.62637 -0.00033 0.00042 -0.00150 -0.00108 2.62530 R9 2.55783 0.00048 -0.00171 0.00356 0.00186 2.55969 R10 2.04085 0.00097 0.00049 0.00125 0.00174 2.04259 R11 2.53702 -0.00012 0.00002 -0.00045 -0.00042 2.53660 R12 2.52785 -0.00001 -0.00004 0.00014 0.00010 2.52795 R13 2.05342 0.00077 0.00027 0.00140 0.00167 2.05509 R14 2.47411 -0.00044 0.00008 -0.00120 -0.00111 2.47300 R15 2.61887 0.00069 0.00018 0.00115 0.00133 2.62021 R16 2.04352 0.00046 0.00031 0.00052 0.00082 2.04434 R17 2.85952 -0.00070 0.00002 -0.00188 -0.00186 2.85766 R18 2.75209 -0.00007 0.00126 -0.00359 -0.00234 2.74976 R19 2.06744 -0.00004 -0.00017 0.00030 0.00013 2.06757 R20 2.06692 0.00015 0.00004 0.00046 0.00049 2.06742 R21 2.86554 -0.00354 0.00006 -0.01120 -0.01115 2.85439 R22 2.73545 -0.00348 0.00270 -0.00770 -0.00500 2.73045 R23 2.06592 -0.00033 -0.00040 -0.00058 -0.00098 2.06494 R24 2.06622 0.00032 -0.00023 0.00108 0.00086 2.06708 R25 2.86738 0.00019 0.00337 -0.00693 -0.00356 2.86382 R26 2.66767 -0.00013 0.00004 -0.00031 -0.00028 2.66739 R27 2.64039 -0.00008 -0.00023 0.00025 0.00001 2.64039 R28 2.61760 0.00074 0.00063 0.00014 0.00076 2.61836 R29 2.56465 0.00099 -0.00038 0.00240 0.00202 2.56667 R30 2.54217 -0.00029 0.00005 -0.00058 -0.00053 2.54164 R31 2.52562 -0.00025 -0.00027 0.00020 -0.00007 2.52555 R32 2.61789 0.00073 0.00022 0.00135 0.00157 2.61946 R33 2.90121 -0.00031 -0.00143 0.00239 0.00096 2.90217 R34 2.68762 -0.00027 0.00002 -0.00063 -0.00060 2.68702 R35 2.07704 0.00018 0.00022 -0.00028 -0.00005 2.07699 R36 2.93384 0.00003 0.00239 -0.00076 0.00161 2.93545 R37 2.74397 -0.00067 0.00048 0.00019 0.00065 2.74462 R38 2.06748 0.00018 0.00055 -0.00020 0.00035 2.06783 R39 2.91696 0.00113 0.00034 0.00467 0.00500 2.92196 R40 2.68650 -0.00098 -0.00060 -0.00143 -0.00203 2.68447 R41 2.07727 -0.00005 0.00012 -0.00017 -0.00005 2.07723 R42 2.97241 0.00063 0.00281 -0.00235 0.00048 2.97289 R43 2.65508 -0.00189 -0.00045 -0.00294 -0.00338 2.65169 R44 2.07614 0.00067 -0.00002 0.00074 0.00072 2.07686 R45 2.92519 -0.00007 -0.00005 -0.00167 -0.00172 2.92347 R46 2.67360 -0.00201 -0.00058 -0.00422 -0.00480 2.66880 R47 2.07627 -0.00002 0.00012 0.00003 0.00015 2.07642 R48 2.91183 -0.00027 -0.00849 0.01487 0.00640 2.91823 R49 2.67949 0.00027 0.00107 -0.00266 -0.00160 2.67789 R50 2.07186 -0.00029 -0.00146 0.00207 0.00061 2.07247 R51 2.72914 0.00059 -0.00023 0.00378 0.00355 2.73268 R52 2.72029 -0.00081 -0.00116 -0.00159 -0.00275 2.71754 R53 2.06491 0.00014 -0.00005 0.00042 0.00036 2.06527 R54 2.82875 -0.00175 -0.00175 -0.00587 -0.00761 2.82114 R55 2.62808 -0.00238 -0.00100 -0.00108 -0.00207 2.62600 R56 2.07564 -0.00015 -0.00022 -0.00169 -0.00191 2.07373 R57 2.57035 0.00199 0.00044 0.00278 0.00322 2.57357 R58 2.30439 -0.00032 -0.00037 0.00022 -0.00015 2.30424 R59 1.90772 0.00085 0.00026 0.00102 0.00128 1.90900 R60 1.90629 0.00087 0.00026 0.00105 0.00130 1.90759 R61 1.91180 0.00108 0.00046 0.00115 0.00161 1.91341 R62 1.90624 0.00099 0.00039 0.00113 0.00153 1.90776 R63 1.83513 -0.00052 0.00008 -0.00069 -0.00061 1.83452 R64 1.84167 -0.00065 0.00172 -0.00403 -0.00231 1.83936 R65 1.84435 -0.00060 0.00053 -0.00271 -0.00218 1.84217 R66 1.83545 0.00010 -0.00144 0.00263 0.00119 1.83664 R67 3.04754 -0.00395 0.00231 -0.01203 -0.00972 3.03782 R68 1.83744 0.00087 0.00134 -0.00153 -0.00019 1.83725 R69 3.03559 -0.00221 0.00323 -0.01162 -0.00839 3.02720 R70 1.83561 0.00137 0.00110 -0.00026 0.00084 1.83646 R71 2.78619 0.00112 0.00121 -0.00106 0.00015 2.78634 R72 2.78362 0.00094 0.00034 -0.00010 0.00024 2.78386 R73 3.00751 -0.00098 0.00344 -0.00923 -0.00580 3.00171 R74 3.05345 -0.00454 0.00307 -0.01367 -0.01059 3.04285 R75 3.08610 0.00097 -0.00308 -0.00472 -0.00779 3.07830 R76 3.08933 -0.00302 0.00187 -0.00739 -0.00552 3.08381 A1 2.08294 -0.00022 -0.00055 -0.00002 -0.00058 2.08236 A2 2.11801 0.00026 0.00013 0.00097 0.00111 2.11912 A3 2.08212 -0.00004 0.00040 -0.00092 -0.00052 2.08161 A4 2.09109 0.00021 0.00034 -0.00014 0.00019 2.09128 A5 2.12421 0.00019 -0.00056 0.00277 0.00222 2.12643 A6 2.06761 -0.00040 0.00023 -0.00257 -0.00234 2.06527 A7 2.09605 0.00006 -0.00029 0.00063 0.00035 2.09640 A8 2.16255 0.00020 0.00062 0.00095 0.00157 2.16413 A9 2.02458 -0.00026 -0.00034 -0.00159 -0.00193 2.02265 A10 2.10154 -0.00063 -0.00055 -0.00157 -0.00212 2.09942 A11 2.17025 0.00040 0.00035 0.00246 0.00276 2.17302 A12 2.00928 0.00024 0.00021 -0.00011 0.00007 2.00935 A13 2.24607 0.00016 0.00020 0.00027 0.00041 2.24648 A14 2.01314 -0.00004 0.00009 -0.00003 -0.00003 2.01312 A15 2.02358 -0.00008 -0.00017 0.00025 -0.00000 2.02358 A16 1.98976 0.00016 0.00022 0.00048 0.00069 1.99045 A17 2.17238 0.00020 -0.00052 0.00247 0.00194 2.17433 A18 2.12094 -0.00036 0.00031 -0.00288 -0.00258 2.11836 A19 1.88393 -0.00053 -0.00240 0.00292 0.00052 1.88445 A20 1.92668 0.00020 0.00050 0.00057 0.00107 1.92775 A21 1.92494 0.00005 0.00117 -0.00336 -0.00218 1.92276 A22 1.89173 0.00020 0.00073 -0.00043 0.00030 1.89203 A23 1.90630 0.00017 -0.00075 0.00269 0.00194 1.90824 A24 1.92926 -0.00010 0.00065 -0.00219 -0.00153 1.92773 A25 1.95553 -0.00919 -0.00556 -0.00719 -0.01277 1.94276 A26 1.94564 0.00257 0.00122 -0.00360 -0.00241 1.94322 A27 1.89860 0.00098 0.00269 0.00232 0.00504 1.90364 A28 1.83127 0.00202 -0.00209 -0.00150 -0.00365 1.82762 A29 1.92287 0.00438 0.00234 0.00813 0.01048 1.93335 A30 1.90910 -0.00056 0.00136 0.00202 0.00339 1.91249 A31 2.07152 0.00013 0.00001 0.00149 0.00150 2.07302 A32 2.05095 -0.00056 -0.00096 0.00165 0.00068 2.05163 A33 2.15871 0.00044 0.00074 -0.00247 -0.00174 2.15697 A34 2.02280 -0.00024 0.00027 -0.00157 -0.00131 2.02149 A35 2.31831 0.00017 -0.00030 0.00144 0.00115 2.31946 A36 1.94207 0.00007 0.00003 0.00013 0.00016 1.94223 A37 2.13834 -0.00023 0.00008 -0.00104 -0.00097 2.13738 A38 2.07158 0.00021 -0.00015 0.00115 0.00099 2.07257 A39 2.07289 0.00002 0.00007 -0.00003 0.00004 2.07293 A40 2.21557 0.00026 -0.00011 0.00131 0.00119 2.21676 A41 1.83399 -0.00004 0.00016 -0.00011 0.00005 1.83404 A42 2.23358 -0.00023 -0.00005 -0.00117 -0.00122 2.23236 A43 1.98662 -0.00005 0.00028 -0.00129 -0.00101 1.98561 A44 1.90734 0.00010 -0.00083 0.00174 0.00091 1.90825 A45 1.90959 0.00010 -0.00030 0.00147 0.00116 1.91075 A46 1.82331 -0.00001 0.00109 0.00181 0.00289 1.82620 A47 1.89501 0.00003 0.00081 -0.00209 -0.00128 1.89374 A48 1.94114 -0.00019 -0.00104 -0.00175 -0.00278 1.93836 A49 2.03859 0.00148 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D154 -1.56086 -0.00034 -0.00760 -0.04216 -0.04966 -1.61051 D155 2.75599 -0.00081 -0.00850 -0.03934 -0.04794 2.70805 D156 0.63320 -0.00036 -0.01046 -0.04122 -0.05168 0.58152 D157 -1.01661 0.00000 0.00077 -0.00573 -0.00496 -1.02156 D158 2.19258 -0.00000 0.00118 -0.00217 -0.00099 2.19159 D159 1.06734 -0.00005 0.00028 -0.00159 -0.00131 1.06604 D160 -2.00665 -0.00005 0.00069 0.00196 0.00266 -2.00400 D161 -3.13531 -0.00005 -0.00041 -0.00284 -0.00326 -3.13857 D162 0.07388 -0.00005 -0.00001 0.00071 0.00070 0.07459 D163 -0.16040 0.00007 0.00551 -0.00132 0.00419 -0.15621 D164 -2.34042 -0.00002 0.00620 -0.00480 0.00140 -2.33902 D165 1.91183 0.00004 0.00604 -0.00182 0.00422 1.91605 D166 1.07604 -0.00050 -0.00559 -0.03460 -0.04026 1.03579 D167 -2.10460 -0.00085 -0.00719 -0.05326 -0.06051 -2.16511 D168 3.09204 -0.00026 -0.00888 -0.03646 -0.04528 3.04677 D169 -0.08860 -0.00061 -0.01049 -0.05512 -0.06553 -0.15413 D170 -1.08528 -0.00029 -0.00757 -0.04236 -0.04994 -1.13522 D171 2.01726 -0.00064 -0.00917 -0.06102 -0.07020 1.94707 D172 -0.87870 -0.00013 -0.01422 -0.00024 -0.01455 -0.89325 D173 -3.01597 -0.00058 -0.01339 -0.00560 -0.01907 -3.03504 D174 1.21569 0.00024 -0.01158 -0.00454 -0.01614 1.19955 D175 3.06030 0.00013 0.00196 -0.00239 -0.00043 3.05987 D176 0.36499 -0.00015 0.00411 -0.00366 0.00045 0.36544 D177 -0.11494 0.00022 0.00085 0.00186 0.00272 -0.11222 D178 -2.81026 -0.00006 0.00301 0.00059 0.00360 -2.80666 D179 2.92404 0.00106 -0.00073 -0.00143 -0.00217 2.92187 D180 0.67962 -0.00027 0.00174 -0.00656 -0.00482 0.67480 D181 -1.15392 -0.00101 0.00029 -0.00759 -0.00730 -1.16122 D182 0.07795 -0.00029 -0.00596 -0.00491 -0.01087 0.06708 D183 -2.17296 -0.00232 -0.00756 -0.00008 -0.00763 -2.18059 D184 2.26818 0.00288 -0.00338 -0.00920 -0.01259 2.25559 D185 3.12879 -0.00100 0.00707 -0.01981 -0.01274 3.11605 D186 0.94211 -0.00121 0.00876 -0.02028 -0.01152 0.93059 D187 -1.29037 0.00030 0.00883 -0.01474 -0.00592 -1.29628 D188 2.33028 0.00079 0.01092 -0.00466 0.00627 2.33655 D189 0.06759 -0.00075 0.01046 -0.00545 0.00501 0.07260 D190 -2.19007 0.00402 0.01051 0.00686 0.01736 -2.17271 D191 -1.82338 0.00070 0.00933 -0.00356 0.00577 -1.81762 D192 0.36187 -0.00083 0.00985 -0.00853 0.00131 0.36317 D193 2.63026 -0.00061 0.00841 -0.00797 0.00043 2.63070 D194 2.87571 -0.00102 0.01439 -0.01059 0.00382 2.87954 D195 -1.21340 0.00159 0.01626 -0.00691 0.00932 -1.20408 D196 1.03578 -0.00329 0.01674 -0.01803 -0.00128 1.03450 Item Value Threshold Converged? Maximum Force 0.009191 0.002500 NO RMS Force 0.001136 0.001667 YES Maximum Displacement 0.724101 0.010000 NO RMS Displacement 0.137125 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H28N7O14P2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.218837 4.752417 0.607607 2 6 0 2.467575 4.426128 1.940945 3 6 0 2.442029 3.804572 -0.374289 4 6 0 3.144258 2.230513 1.248151 5 6 0 -6.410760 2.875452 0.698011 6 6 0 -4.510986 -0.260735 -1.645449 7 6 0 -1.241060 -2.677704 0.441490 8 6 0 4.850952 -1.529683 -1.327348 9 6 0 2.946341 3.152878 2.267993 10 6 0 -5.480357 1.619073 -1.460019 11 6 0 -6.102895 2.879136 -1.590727 12 6 0 -5.403040 1.110245 -0.161026 13 6 0 -2.620625 -2.472227 1.025741 14 6 0 3.934151 -0.403109 -1.741906 15 6 0 -3.722001 -3.263972 0.305545 16 6 0 4.455646 0.572511 -2.832401 17 6 0 -4.975273 -2.444594 0.691251 18 6 0 4.053355 1.979983 -2.256123 19 6 0 -4.430798 -1.000703 0.800943 20 6 0 3.081586 1.568497 -1.128701 21 6 0 3.147286 2.835361 3.736135 22 7 0 -6.226054 3.510880 -2.786762 23 7 0 3.894277 1.735690 4.031822 24 7 0 -6.564361 3.490496 -0.485171 25 7 0 -5.847063 1.690479 0.958041 26 7 0 -4.915041 0.746856 -2.376252 27 7 0 -4.778982 -0.120507 -0.292288 28 7 0 2.907068 2.575130 -0.040155 29 8 0 -3.752202 -4.597440 0.794370 30 8 0 3.837249 0.291857 -4.060338 31 8 0 -5.416496 -2.836808 1.974213 32 8 0 3.402512 2.805436 -3.206460 33 8 0 1.742990 -0.757536 1.999576 34 8 0 3.579144 -4.626401 0.343670 35 8 0 2.617449 3.544212 4.574959 36 8 0 1.064845 -0.579784 -0.481628 37 8 0 2.720710 -3.538265 -1.889205 38 8 0 -2.998689 -1.110091 0.872482 39 8 0 3.678372 0.437298 -0.585301 40 8 0 -0.284952 -1.988185 1.294581 41 8 0 4.295279 -2.280272 -0.224825 42 8 0 1.931385 -2.837414 0.532121 43 15 0 1.090037 -1.453406 0.705891 44 15 0 3.108030 -3.337145 -0.482179 45 1 0 1.841414 5.728655 0.325762 46 1 0 2.281328 5.128926 2.746592 47 1 0 2.263793 3.972204 -1.429928 48 1 0 3.435365 1.200949 1.401721 49 1 0 -6.801206 3.415402 1.557475 50 1 0 -4.002285 -1.134045 -2.031302 51 1 0 -0.986590 -3.741711 0.427049 52 1 0 -1.192986 -2.259430 -0.568280 53 1 0 5.803881 -1.149078 -0.951710 54 1 0 5.029864 -2.180126 -2.188408 55 1 0 -2.617125 -2.764326 2.085303 56 1 0 2.979139 -0.806083 -2.092545 57 1 0 -3.555915 -3.245352 -0.780895 58 1 0 5.548740 0.516282 -2.931638 59 1 0 -5.786434 -2.515674 -0.046524 60 1 0 4.922477 2.485926 -1.818619 61 1 0 -4.826929 -0.531592 1.705063 62 1 0 2.081131 1.348449 -1.522265 63 1 0 -6.851653 4.303022 -2.827280 64 1 0 -6.082327 2.976696 -3.631148 65 1 0 4.082305 1.576456 5.013916 66 1 0 4.546018 1.330582 3.375849 67 1 0 -4.244360 -5.150646 0.166541 68 1 0 3.411890 1.106451 -4.381127 69 1 0 -5.197627 -3.782311 2.065989 70 1 0 4.063581 3.357045 -3.657373 71 1 0 1.581270 -1.258448 2.816991 72 1 0 3.607235 -5.410189 -0.230181 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0742155 0.0410143 0.0346589 724 basis functions, 1392 primitive gaussians, 724 cartesian basis functions 172 alpha electrons 172 beta electrons nuclear repulsion energy 6253.9515237044 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2936.10243407 A.U. after 12 cycles Convg = 0.8396D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003710097 RMS 0.000484654 Step number 21 out of a maximum of 413 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 3.00D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00199 0.00233 0.00313 0.00376 0.00435 Eigenvalues --- 0.00748 0.00842 0.01012 0.01198 0.01266 Eigenvalues --- 0.01284 0.01370 0.01609 0.01854 0.01861 Eigenvalues --- 0.01937 0.01950 0.01980 0.02020 0.02045 Eigenvalues --- 0.02050 0.02058 0.02082 0.02103 0.02186 Eigenvalues --- 0.02227 0.02276 0.02326 0.02351 0.02378 Eigenvalues --- 0.02442 0.02688 0.02721 0.02867 0.02992 Eigenvalues --- 0.03091 0.03194 0.03502 0.03701 0.03767 Eigenvalues --- 0.03796 0.03855 0.04052 0.04103 0.04281 Eigenvalues --- 0.04642 0.04815 0.04895 0.04950 0.05041 Eigenvalues --- 0.05276 0.05326 0.05362 0.05439 0.05468 Eigenvalues --- 0.05498 0.05526 0.05564 0.05599 0.05662 Eigenvalues --- 0.05717 0.05869 0.05973 0.06010 0.06034 Eigenvalues --- 0.06247 0.06388 0.07052 0.07574 0.07852 Eigenvalues --- 0.08374 0.08398 0.08802 0.09842 0.10392 Eigenvalues --- 0.11575 0.11993 0.12557 0.13420 0.13780 Eigenvalues --- 0.14014 0.14212 0.14566 0.14841 0.15348 Eigenvalues --- 0.15465 0.15685 0.15832 0.15961 0.15981 Eigenvalues --- 0.15993 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16007 0.16019 0.16056 Eigenvalues --- 0.16107 0.16243 0.16922 0.17058 0.17356 Eigenvalues --- 0.17460 0.17832 0.18978 0.19229 0.19560 Eigenvalues --- 0.19915 0.21200 0.21666 0.21995 0.22099 Eigenvalues --- 0.22152 0.22622 0.23411 0.23558 0.23597 Eigenvalues --- 0.23677 0.23960 0.24810 0.24932 0.24962 Eigenvalues --- 0.24992 0.24995 0.24999 0.25048 0.25078 Eigenvalues --- 0.25649 0.25775 0.26453 0.26878 0.27359 Eigenvalues --- 0.27721 0.27974 0.28207 0.28447 0.28934 Eigenvalues --- 0.30400 0.33848 0.33995 0.34050 0.34179 Eigenvalues --- 0.34189 0.34212 0.34226 0.34247 0.34263 Eigenvalues --- 0.34329 0.34340 0.35021 0.35968 0.37123 Eigenvalues --- 0.38263 0.38984 0.39204 0.39758 0.39948 Eigenvalues --- 0.40309 0.40792 0.41399 0.41534 0.41599 Eigenvalues --- 0.41710 0.43249 0.43615 0.43692 0.43754 Eigenvalues --- 0.43915 0.44105 0.44403 0.44737 0.44823 Eigenvalues --- 0.45490 0.48934 0.49488 0.50156 0.50378 Eigenvalues --- 0.50991 0.51124 0.51291 0.51466 0.51763 Eigenvalues --- 0.51883 0.52887 0.53185 0.53894 0.55735 Eigenvalues --- 0.56505 0.57346 0.60949 0.61062 0.61268 Eigenvalues --- 0.62765 0.64341 0.65586 0.72534 0.76869 Eigenvalues --- 0.78576 0.84543 0.90316 0.94288 0.95072 Eigenvalues --- 0.96229 0.99003 0.99463 1.00940 1.20200 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.063 < 0.490 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.86860 0.05968 0.09186 -0.13109 0.12072 DIIS coeff's: -0.01622 0.00644 Cosine: 0.735 > 0.560 Length: 1.271 GDIIS step was calculated using 7 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.09377699 RMS(Int)= 0.00056088 Iteration 2 RMS(Cart)= 0.00169060 RMS(Int)= 0.00003554 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00003554 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63624 -0.00011 0.00010 -0.00088 -0.00079 2.63545 R2 2.61326 0.00004 -0.00005 0.00036 0.00032 2.61357 R3 2.04835 0.00011 -0.00000 0.00062 0.00062 2.04897 R4 2.64382 0.00010 -0.00007 0.00062 0.00054 2.64436 R5 2.05075 0.00015 0.00002 0.00059 0.00062 2.05137 R6 2.56295 0.00004 -0.00000 0.00021 0.00022 2.56317 R7 2.04775 0.00022 -0.00002 0.00082 0.00080 2.04855 R8 2.62530 -0.00004 0.00005 -0.00094 -0.00089 2.62441 R9 2.55969 -0.00087 -0.00035 0.00045 0.00011 2.55980 R10 2.04259 0.00017 0.00002 0.00074 0.00076 2.04336 R11 2.53660 0.00001 0.00001 -0.00011 -0.00012 2.53648 R12 2.52795 0.00001 -0.00001 0.00015 0.00013 2.52807 R13 2.05509 0.00018 0.00002 0.00082 0.00084 2.05593 R14 2.47300 -0.00008 0.00001 -0.00062 -0.00061 2.47238 R15 2.62021 0.00017 -0.00000 0.00067 0.00067 2.62087 R16 2.04434 0.00023 0.00007 0.00049 0.00056 2.04490 R17 2.85766 -0.00016 0.00010 -0.00125 -0.00115 2.85650 R18 2.74976 0.00041 0.00035 -0.00034 0.00001 2.74977 R19 2.06757 -0.00009 0.00003 -0.00026 -0.00023 2.06733 R20 2.06742 0.00002 -0.00005 0.00023 0.00018 2.06759 R21 2.85439 0.00049 0.00101 -0.00341 -0.00240 2.85200 R22 2.73045 0.00118 0.00049 -0.00178 -0.00129 2.72916 R23 2.06494 0.00009 0.00006 -0.00006 0.00001 2.06495 R24 2.06708 -0.00010 -0.00008 0.00035 0.00027 2.06735 R25 2.86382 0.00091 0.00102 -0.00170 -0.00068 2.86313 R26 2.66739 0.00001 0.00004 -0.00028 -0.00023 2.66716 R27 2.64039 -0.00011 -0.00007 -0.00001 -0.00008 2.64031 R28 2.61836 0.00050 0.00012 0.00059 0.00072 2.61908 R29 2.56667 -0.00005 -0.00036 0.00175 0.00139 2.56806 R30 2.54164 -0.00005 0.00007 -0.00034 -0.00027 2.54137 R31 2.52555 -0.00018 -0.00002 -0.00012 -0.00014 2.52542 R32 2.61946 0.00018 0.00002 0.00065 0.00066 2.62012 R33 2.90217 -0.00043 -0.00019 -0.00034 -0.00053 2.90164 R34 2.68702 -0.00004 0.00013 -0.00082 -0.00069 2.68633 R35 2.07699 0.00020 0.00003 0.00049 0.00051 2.07750 R36 2.93545 0.00071 -0.00031 0.00189 0.00157 2.93702 R37 2.74462 -0.00080 0.00017 -0.00184 -0.00171 2.74291 R38 2.06783 0.00012 0.00017 -0.00032 -0.00015 2.06768 R39 2.92196 0.00004 0.00012 0.00172 0.00184 2.92380 R40 2.68447 -0.00041 0.00005 -0.00128 -0.00124 2.68324 R41 2.07723 0.00004 0.00002 -0.00003 -0.00000 2.07722 R42 2.97289 -0.00070 0.00024 -0.00415 -0.00387 2.96901 R43 2.65169 -0.00144 -0.00024 -0.00305 -0.00329 2.64840 R44 2.07686 0.00025 0.00010 0.00097 0.00107 2.07793 R45 2.92347 0.00002 0.00000 0.00103 0.00104 2.92451 R46 2.66880 -0.00064 0.00018 -0.00270 -0.00252 2.66628 R47 2.07642 0.00009 0.00003 0.00005 0.00008 2.07650 R48 2.91823 -0.00213 -0.00076 0.00149 0.00075 2.91897 R49 2.67789 0.00073 -0.00021 0.00114 0.00093 2.67882 R50 2.07247 -0.00064 -0.00019 -0.00011 -0.00030 2.07217 R51 2.73268 -0.00058 -0.00031 -0.00004 -0.00035 2.73233 R52 2.71754 -0.00053 0.00004 -0.00104 -0.00100 2.71654 R53 2.06527 0.00006 -0.00001 0.00038 0.00037 2.06564 R54 2.82114 -0.00023 0.00045 -0.00037 0.00008 2.82122 R55 2.62600 -0.00034 0.00013 -0.00199 -0.00188 2.62412 R56 2.07373 0.00020 0.00010 0.00043 0.00053 2.07426 R57 2.57357 0.00096 -0.00020 0.00248 0.00227 2.57584 R58 2.30424 -0.00012 -0.00007 -0.00019 -0.00026 2.30398 R59 1.90900 0.00017 -0.00003 0.00075 0.00072 1.90972 R60 1.90759 0.00022 -0.00004 0.00086 0.00082 1.90841 R61 1.91341 0.00033 0.00004 0.00081 0.00084 1.91425 R62 1.90776 0.00024 -0.00001 0.00074 0.00073 1.90849 R63 1.83452 -0.00022 0.00000 -0.00045 -0.00045 1.83407 R64 1.83936 0.00095 0.00039 -0.00076 -0.00037 1.83899 R65 1.84217 0.00023 0.00014 -0.00068 -0.00054 1.84163 R66 1.83664 -0.00096 -0.00043 0.00074 0.00030 1.83694 R67 3.03782 0.00044 0.00052 -0.00101 -0.00049 3.03733 R68 1.83725 0.00105 0.00033 0.00025 0.00057 1.83782 R69 3.02720 -0.00013 0.00120 -0.00386 -0.00266 3.02454 R70 1.83646 0.00069 0.00021 0.00046 0.00067 1.83713 R71 2.78634 0.00022 0.00030 -0.00105 -0.00076 2.78558 R72 2.78386 0.00108 0.00010 0.00052 0.00061 2.78447 R73 3.00171 0.00022 0.00100 -0.00324 -0.00224 2.99948 R74 3.04285 0.00113 0.00107 -0.00290 -0.00183 3.04103 R75 3.07830 0.00248 0.00022 0.00367 0.00388 3.08219 R76 3.08381 0.00068 0.00017 -0.00049 -0.00032 3.08349 A1 2.08236 -0.00024 -0.00011 -0.00025 -0.00036 2.08201 A2 2.11912 0.00012 -0.00002 0.00060 0.00057 2.11969 A3 2.08161 0.00012 0.00013 -0.00033 -0.00020 2.08141 A4 2.09128 0.00006 0.00005 0.00011 0.00016 2.09144 A5 2.12643 -0.00000 -0.00012 0.00118 0.00106 2.12750 A6 2.06527 -0.00006 0.00006 -0.00124 -0.00118 2.06409 A7 2.09640 -0.00001 0.00006 -0.00009 -0.00002 2.09638 A8 2.16413 0.00008 -0.00013 0.00091 0.00077 2.16489 A9 2.02265 -0.00007 0.00008 -0.00081 -0.00074 2.02191 A10 2.09942 -0.00006 0.00012 -0.00071 -0.00057 2.09885 A11 2.17302 0.00003 -0.00009 0.00008 -0.00001 2.17300 A12 2.00935 0.00004 -0.00005 0.00076 0.00071 2.01005 A13 2.24648 0.00001 0.00004 -0.00005 0.00006 2.24654 A14 2.01312 0.00003 -0.00013 0.00009 0.00005 2.01316 A15 2.02358 -0.00004 -0.00015 -0.00005 -0.00011 2.02348 A16 1.99045 -0.00003 -0.00001 -0.00003 -0.00003 1.99042 A17 2.17433 0.00007 -0.00014 0.00158 0.00144 2.17577 A18 2.11836 -0.00004 0.00015 -0.00158 -0.00142 2.11694 A19 1.88445 -0.00054 -0.00019 -0.00108 -0.00127 1.88318 A20 1.92775 0.00017 0.00007 0.00181 0.00188 1.92963 A21 1.92276 0.00034 0.00037 -0.00018 0.00019 1.92295 A22 1.89203 0.00022 0.00015 0.00017 0.00032 1.89235 A23 1.90824 -0.00014 -0.00055 -0.00086 -0.00140 1.90684 A24 1.92773 -0.00007 0.00013 0.00009 0.00022 1.92795 A25 1.94276 0.00083 -0.00118 -0.00137 -0.00254 1.94022 A26 1.94322 -0.00070 0.00092 -0.00173 -0.00081 1.94241 A27 1.90364 0.00046 0.00008 0.00058 0.00068 1.90432 A28 1.82762 0.00003 0.00130 -0.00047 0.00082 1.82844 A29 1.93335 -0.00068 -0.00127 0.00234 0.00109 1.93444 A30 1.91249 0.00002 0.00013 0.00064 0.00079 1.91328 A31 2.07302 -0.00000 -0.00011 0.00057 0.00046 2.07349 A32 2.05163 -0.00044 -0.00043 -0.00017 -0.00061 2.05102 A33 2.15697 0.00044 0.00049 -0.00015 0.00034 2.15731 A34 2.02149 0.00000 0.00009 -0.00068 -0.00058 2.02091 A35 2.31946 -0.00001 -0.00013 0.00062 0.00048 2.31994 A36 1.94223 0.00001 0.00004 0.00006 0.00010 1.94233 A37 2.13738 -0.00005 0.00007 -0.00064 -0.00057 2.13681 A38 2.07257 0.00001 -0.00008 0.00057 0.00049 2.07306 A39 2.07293 0.00004 0.00002 0.00004 0.00007 2.07300 A40 2.21676 0.00004 -0.00003 0.00057 0.00054 2.21730 A41 1.83404 -0.00004 -0.00003 -0.00019 -0.00022 1.83382 A42 2.23236 -0.00000 0.00006 -0.00036 -0.00030 2.23205 A43 1.98561 0.00013 0.00007 0.00108 0.00116 1.98676 A44 1.90825 -0.00023 -0.00018 -0.00062 -0.00078 1.90747 A45 1.91075 0.00003 -0.00003 0.00145 0.00142 1.91217 A46 1.82620 0.00005 -0.00024 -0.00234 -0.00260 1.82360 A47 1.89374 -0.00001 0.00009 0.00062 0.00070 1.89444 A48 1.93836 0.00002 0.00029 -0.00036 -0.00007 1.93829 A49 2.04580 0.00021 0.00006 0.00096 0.00096 2.04676 A50 1.89642 -0.00049 0.00025 -0.00308 -0.00285 1.89357 A51 1.92091 0.00010 -0.00016 -0.00081 -0.00095 1.91996 A52 1.82838 -0.00002 -0.00069 -0.00084 -0.00145 1.82693 A53 1.87480 0.00001 0.00068 0.00114 0.00182 1.87662 A54 1.89080 0.00019 -0.00018 0.00292 0.00271 1.89351 A55 1.76308 -0.00014 -0.00006 -0.00266 -0.00275 1.76033 A56 1.91538 0.00009 0.00054 0.00242 0.00296 1.91834 A57 1.92453 0.00007 -0.00009 -0.00012 -0.00021 1.92432 A58 1.97617 -0.00000 -0.00005 -0.00078 -0.00082 1.97535 A59 1.93911 -0.00010 -0.00014 -0.00041 -0.00055 1.93855 A60 1.93823 0.00007 -0.00017 0.00130 0.00113 1.93935 A61 1.79148 -0.00101 -0.00018 -0.00084 -0.00084 1.79065 A62 1.91852 0.00165 0.00074 0.00648 0.00717 1.92569 A63 1.94460 0.00030 -0.00017 0.00452 0.00432 1.94892 A64 1.96796 -0.00088 -0.00112 -0.00306 -0.00421 1.96374 A65 1.91048 0.00081 0.00051 0.00208 0.00251 1.91299 A66 1.92738 -0.00084 0.00016 -0.00837 -0.00819 1.91918 A67 1.79980 0.00005 -0.00017 -0.00152 -0.00171 1.79809 A68 1.90993 -0.00018 0.00040 0.00054 0.00094 1.91087 A69 1.97859 -0.00009 -0.00012 -0.00110 -0.00121 1.97738 A70 1.88047 -0.00013 -0.00017 -0.00193 -0.00211 1.87836 A71 1.94744 -0.00005 -0.00018 0.00041 0.00023 1.94767 A72 1.94052 0.00036 0.00023 0.00319 0.00341 1.94393 A73 1.76192 0.00101 0.00071 0.00388 0.00474 1.76666 A74 1.97461 -0.00050 -0.00183 0.00014 -0.00172 1.97290 A75 1.93501 -0.00045 -0.00101 0.00051 -0.00052 1.93449 A76 1.93457 -0.00027 0.00088 -0.00456 -0.00376 1.93081 A77 1.90750 -0.00062 0.00035 -0.00374 -0.00342 1.90408 A78 1.94205 0.00079 0.00080 0.00341 0.00436 1.94641 A79 2.01502 0.00004 -0.00017 0.00143 0.00127 2.01629 A80 1.85774 -0.00012 -0.00013 -0.00063 -0.00076 1.85698 A81 1.90891 0.00002 0.00009 -0.00115 -0.00106 1.90785 A82 1.90042 -0.00007 -0.00003 -0.00096 -0.00099 1.89943 A83 1.85134 0.00010 0.00021 0.00076 0.00097 1.85231 A84 1.93099 0.00003 0.00003 0.00056 0.00059 1.93158 A85 2.01112 0.00003 -0.00071 0.00478 0.00400 2.01511 A86 1.80508 -0.00019 0.00076 0.00192 0.00278 1.80786 A87 1.94475 0.00025 -0.00004 -0.00102 -0.00105 1.94370 A88 1.89016 0.00025 0.00100 -0.00441 -0.00345 1.88671 A89 1.86517 -0.00056 -0.00088 -0.00286 -0.00370 1.86147 A90 1.94824 0.00027 -0.00003 0.00172 0.00164 1.94988 A91 2.04008 0.00024 -0.00011 0.00151 0.00140 2.04147 A92 2.07948 -0.00025 -0.00029 0.00036 0.00007 2.07955 A93 2.16323 0.00001 0.00039 -0.00182 -0.00143 2.16181 A94 2.04451 -0.00009 0.00028 -0.00100 -0.00047 2.04405 A95 2.06866 -0.00000 0.00056 -0.00211 -0.00130 2.06735 A96 2.05961 0.00008 0.00047 -0.00103 -0.00027 2.05934 A97 2.02576 -0.00021 0.00041 -0.00283 -0.00235 2.02341 A98 2.13773 0.00025 0.00032 0.00123 0.00162 2.13935 A99 2.03448 -0.00003 0.00016 -0.00062 -0.00038 2.03411 A100 2.06804 -0.00006 -0.00003 -0.00013 -0.00018 2.06786 A101 1.94101 -0.00000 -0.00002 -0.00030 -0.00033 1.94068 A102 1.81458 -0.00002 -0.00006 0.00019 0.00014 1.81472 A103 1.84339 0.00008 0.00004 0.00000 0.00004 1.84343 A104 2.25196 -0.00013 -0.00004 -0.00083 -0.00087 2.25109 A105 2.18615 0.00006 -0.00003 0.00099 0.00096 2.18711 A106 2.12350 0.00026 -0.00001 0.00034 0.00030 2.12380 A107 2.06200 0.00006 -0.00022 0.00056 0.00029 2.06229 A108 2.09611 -0.00033 0.00028 -0.00201 -0.00178 2.09433 A109 1.89986 0.00005 0.00014 0.00082 0.00096 1.90082 A110 1.88979 -0.00178 -0.00100 -0.00229 -0.00329 1.88650 A111 1.85954 -0.00057 -0.00019 -0.00048 -0.00067 1.85886 A112 1.90640 0.00044 0.00056 0.00020 0.00075 1.90716 A113 1.96711 0.00054 -0.00010 0.00219 0.00209 1.96920 A114 1.93177 0.00010 -0.00085 0.00475 0.00390 1.93567 A115 1.92092 0.00011 0.00007 -0.00125 -0.00121 1.91971 A116 1.80828 -0.00008 0.00009 0.00026 0.00040 1.80868 A117 2.10718 0.00064 -0.00064 0.00381 0.00318 2.11035 A118 2.09736 0.00371 0.00015 0.00626 0.00642 2.10378 A119 2.34464 0.00042 0.00135 -0.01636 -0.01501 2.32963 A120 1.98079 0.00013 0.00039 -0.00140 -0.00100 1.97979 A121 1.77122 -0.00000 -0.00027 -0.00075 -0.00102 1.77020 A122 1.81712 0.00007 -0.00027 0.00046 0.00019 1.81731 A123 2.07507 -0.00044 -0.00040 0.00301 0.00260 2.07767 A124 2.01121 0.00015 0.00027 -0.00133 -0.00107 2.01014 A125 1.77275 0.00012 0.00021 -0.00003 0.00019 1.77293 A126 2.04861 -0.00023 -0.00013 -0.00083 -0.00097 2.04765 A127 1.80186 -0.00115 -0.00003 0.00221 0.00219 1.80404 A128 1.70932 -0.00103 -0.00018 -0.00150 -0.00167 1.70765 A129 2.02208 0.00097 0.00075 -0.00037 0.00038 2.02246 A130 2.03296 0.00054 0.00068 0.00225 0.00294 2.03590 A131 1.80421 0.00058 -0.00143 -0.00200 -0.00342 1.80079 D1 0.00749 0.00009 0.00044 -0.00042 0.00003 0.00751 D2 -3.11223 0.00005 0.00071 -0.00321 -0.00250 -3.11473 D3 3.13428 0.00008 0.00025 0.00082 0.00107 3.13534 D4 0.01456 0.00004 0.00052 -0.00197 -0.00146 0.01310 D5 -0.00817 -0.00003 0.00048 -0.00332 -0.00284 -0.01101 D6 3.12867 0.00007 0.00023 -0.00041 -0.00019 3.12848 D7 -3.13528 -0.00001 0.00067 -0.00454 -0.00387 -3.13915 D8 0.00156 0.00008 0.00042 -0.00163 -0.00121 0.00035 D9 -0.01708 -0.00006 -0.00073 0.00277 0.00204 -0.01503 D10 -3.10080 -0.00005 0.00002 -0.00180 -0.00178 -3.10257 D11 3.10340 -0.00002 -0.00099 0.00550 0.00450 3.10791 D12 0.01968 -0.00001 -0.00024 0.00092 0.00068 0.02037 D13 0.01923 -0.00006 -0.00114 0.00475 0.00362 0.02284 D14 3.10054 -0.00021 0.00056 -0.01653 -0.01599 3.08455 D15 -3.11799 -0.00015 -0.00090 0.00206 0.00117 -3.11682 D16 -0.03668 -0.00030 0.00080 -0.01922 -0.01844 -0.05511 D17 0.02775 -0.00003 0.00011 -0.00149 -0.00138 0.02637 D18 3.10775 -0.00007 -0.00072 0.00338 0.00265 3.11040 D19 -3.05407 0.00002 0.00009 -0.00429 -0.00421 -3.05828 D20 0.02592 -0.00002 -0.00074 0.00057 -0.00017 0.02575 D21 -0.02925 0.00009 0.00084 -0.00230 -0.00146 -0.03071 D22 -3.10940 0.00023 -0.00085 0.01930 0.01843 -3.09097 D23 3.05795 0.00005 0.00084 0.00024 0.00109 3.05904 D24 -0.02220 0.00018 -0.00084 0.02184 0.02098 -0.00122 D25 -0.00470 -0.00002 0.00252 -0.00330 -0.00078 -0.00548 D26 3.14043 0.00002 -0.00370 0.00343 -0.00027 3.14017 D27 0.00196 0.00001 -0.00266 0.00337 0.00071 0.00267 D28 3.13999 -0.00003 0.00359 -0.00339 0.00020 3.14018 D29 0.00651 0.00001 0.00202 -0.00204 -0.00003 0.00648 D30 -3.12502 0.00003 0.00082 0.00055 0.00138 -3.12364 D31 -0.01228 0.00002 -0.00136 0.00274 0.00138 -0.01089 D32 -3.09321 0.00001 -0.00086 -0.00026 -0.00111 -3.09432 D33 3.11961 -0.00001 -0.00022 0.00027 0.00005 3.11966 D34 0.03868 -0.00001 0.00029 -0.00274 -0.00245 0.03623 D35 -3.04050 -0.00021 -0.00035 -0.02698 -0.02733 -3.06784 D36 1.20840 -0.00020 0.00003 -0.02430 -0.02426 1.18414 D37 -0.91868 -0.00011 -0.00021 -0.02438 -0.02458 -0.94326 D38 -0.97449 -0.00017 -0.00025 -0.02639 -0.02664 -1.00113 D39 -3.00876 -0.00016 0.00013 -0.02371 -0.02357 -3.03233 D40 1.14734 -0.00007 -0.00010 -0.02379 -0.02389 1.12345 D41 1.15990 0.00008 0.00021 -0.02518 -0.02498 1.13492 D42 -0.87438 0.00009 0.00059 -0.02250 -0.02190 -0.89629 D43 -3.00147 0.00018 0.00036 -0.02258 -0.02222 -3.02369 D44 -2.67293 0.00039 -0.00724 0.03644 0.02920 -2.64373 D45 1.52153 0.00037 -0.00730 0.03479 0.02749 1.54902 D46 -0.58097 0.00040 -0.00722 0.03509 0.02787 -0.55310 D47 3.04771 0.00004 0.01100 -0.01870 -0.00767 3.04004 D48 0.98083 0.00030 0.01166 -0.01587 -0.00422 0.97660 D49 -1.08693 0.00030 0.01182 -0.01709 -0.00526 -1.09219 D50 1.01560 -0.00008 0.00956 -0.01616 -0.00659 1.00902 D51 -1.05128 0.00018 0.01023 -0.01333 -0.00314 -1.05442 D52 -3.11904 0.00019 0.01038 -0.01456 -0.00417 -3.12321 D53 -1.09700 0.00005 0.00873 -0.01625 -0.00750 -1.10451 D54 3.11929 0.00030 0.00939 -0.01342 -0.00406 3.11523 D55 1.05154 0.00031 0.00955 -0.01465 -0.00509 1.04645 D56 1.33966 0.00150 0.00851 -0.00506 0.00344 1.34310 D57 -2.84186 0.00112 0.00976 -0.00815 0.00161 -2.84025 D58 -0.78160 0.00081 0.01004 -0.00648 0.00356 -0.77804 D59 -2.88141 -0.00016 -0.00097 -0.00558 -0.00655 -2.88795 D60 0.28916 -0.00015 -0.00081 -0.00730 -0.00810 0.28106 D61 0.32108 -0.00013 -0.00015 -0.01041 -0.01057 0.31051 D62 -2.79154 -0.00012 0.00001 -0.01213 -0.01212 -2.80366 D63 3.11763 0.00000 0.00028 0.00040 0.00068 3.11831 D64 0.00290 0.00001 -0.00065 0.00157 0.00092 0.00381 D65 -0.02939 -0.00001 -0.00025 0.00021 -0.00004 -0.02943 D66 3.13907 -0.00000 -0.00118 0.00137 0.00019 3.13926 D67 -0.00610 -0.00002 0.00037 -0.00141 -0.00103 -0.00714 D68 3.12827 0.00003 0.00075 0.00089 0.00164 3.12990 D69 3.13975 -0.00001 0.00079 -0.00126 -0.00047 3.13929 D70 -0.00906 0.00004 0.00117 0.00104 0.00221 -0.00686 D71 -3.13452 -0.00002 -0.00143 0.00075 -0.00067 -3.13520 D72 0.00183 -0.00003 -0.00194 0.00056 -0.00138 0.00046 D73 2.91706 0.00006 0.00224 -0.00207 0.00011 2.91717 D74 0.27201 0.00008 -0.00250 0.00686 0.00442 0.27643 D75 -0.25140 0.00005 0.00317 -0.00323 -0.00012 -0.25152 D76 -2.89645 0.00007 -0.00157 0.00570 0.00418 -2.89226 D77 0.00180 0.00001 -0.00059 0.00046 -0.00014 0.00166 D78 -3.11394 0.00002 -0.00149 0.00159 0.00010 -3.11384 D79 0.00373 0.00001 0.00111 -0.00085 0.00026 0.00399 D80 -3.12902 -0.00005 0.00065 -0.00366 -0.00301 -3.13204 D81 0.01215 -0.00003 0.00005 -0.00213 -0.00208 0.01007 D82 3.09604 -0.00003 -0.00043 0.00065 0.00022 3.09626 D83 -3.13676 0.00002 0.00043 0.00020 0.00063 -3.13612 D84 -0.05287 0.00002 -0.00005 0.00298 0.00293 -0.04994 D85 -2.75139 0.00015 -0.00028 -0.00914 -0.00941 -2.76080 D86 1.44117 0.00018 -0.00042 -0.00788 -0.00830 1.43287 D87 -0.69933 -0.00001 -0.00051 -0.01104 -0.01156 -0.71088 D88 -0.66979 -0.00003 -0.00061 -0.01083 -0.01143 -0.68122 D89 -2.76042 0.00001 -0.00075 -0.00957 -0.01032 -2.77073 D90 1.38227 -0.00019 -0.00084 -0.01273 -0.01357 1.36870 D91 1.40054 0.00002 -0.00036 -0.01218 -0.01253 1.38801 D92 -0.69008 0.00006 -0.00050 -0.01092 -0.01142 -0.70150 D93 -2.83058 -0.00014 -0.00059 -0.01408 -0.01467 -2.84525 D94 2.66127 0.00024 0.00006 0.01185 0.01192 2.67319 D95 0.52828 0.00017 0.00021 0.01225 0.01246 0.54074 D96 -1.51154 0.00014 0.00010 0.01302 0.01313 -1.49841 D97 -2.36975 -0.00002 -0.00500 -0.01168 -0.01666 -2.38642 D98 1.81561 0.00078 -0.00397 -0.01071 -0.01467 1.80094 D99 -0.32682 0.00050 -0.00457 -0.00767 -0.01223 -0.33905 D100 -0.26670 -0.00053 -0.00516 -0.01567 -0.02081 -0.28752 D101 -2.36452 0.00027 -0.00412 -0.01470 -0.01883 -2.38335 D102 1.77624 -0.00001 -0.00473 -0.01167 -0.01639 1.75985 D103 1.74149 -0.00031 -0.00540 -0.01225 -0.01762 1.72387 D104 -0.35633 0.00049 -0.00436 -0.01128 -0.01563 -0.37196 D105 -2.49875 0.00020 -0.00497 -0.00825 -0.01319 -2.51195 D106 2.92766 0.00041 0.00194 0.00651 0.00848 2.93614 D107 0.72812 0.00044 0.00214 0.00763 0.00984 0.73796 D108 -1.26887 0.00035 0.00179 0.00546 0.00727 -1.26160 D109 0.55946 0.00000 0.00082 0.00578 0.00659 0.56605 D110 -1.43822 0.00020 0.00094 0.00850 0.00944 -1.42878 D111 2.66789 -0.00007 0.00042 0.00471 0.00513 2.67301 D112 2.60606 0.00002 0.00139 0.00671 0.00810 2.61416 D113 0.60838 0.00022 0.00151 0.00944 0.01095 0.61933 D114 -1.56870 -0.00005 0.00099 0.00565 0.00664 -1.56206 D115 -1.48193 0.00004 0.00102 0.00751 0.00852 -1.47340 D116 2.80357 0.00024 0.00114 0.01023 0.01137 2.81495 D117 0.62650 -0.00004 0.00062 0.00644 0.00706 0.63356 D118 -2.84364 0.00014 0.00410 0.02739 0.03148 -2.81216 D119 1.48439 0.00026 0.00389 0.02962 0.03351 1.51790 D120 -0.71128 0.00034 0.00425 0.02974 0.03399 -0.67729 D121 -0.23015 0.00020 0.00584 0.01758 0.02342 -0.20673 D122 -2.29793 0.00015 0.00528 0.02059 0.02583 -2.27210 D123 1.78945 -0.00016 0.00620 0.01551 0.02175 1.81120 D124 1.83312 0.00113 0.00610 0.02330 0.02940 1.86252 D125 -0.23467 0.00108 0.00554 0.02630 0.03181 -0.20286 D126 -2.43047 0.00077 0.00645 0.02122 0.02773 -2.40274 D127 -2.29727 0.00002 0.00589 0.01189 0.01776 -2.27951 D128 1.91814 -0.00003 0.00533 0.01490 0.02017 1.93831 D129 -0.27767 -0.00033 0.00625 0.00981 0.01609 -0.26158 D130 2.16991 -0.00081 0.01046 -0.04995 -0.03941 2.13051 D131 0.18267 -0.00008 0.01086 -0.05115 -0.04035 0.14232 D132 -1.96072 0.00012 0.01087 -0.04548 -0.03464 -1.99536 D133 1.83727 -0.00009 -0.00089 -0.00001 -0.00090 1.83637 D134 -0.27361 0.00006 -0.00065 0.00077 0.00012 -0.27349 D135 -2.36028 0.00008 -0.00067 0.00109 0.00042 -2.35986 D136 -2.42704 -0.00032 -0.00059 -0.00091 -0.00150 -2.42855 D137 1.74526 -0.00017 -0.00036 -0.00013 -0.00048 1.74477 D138 -0.34141 -0.00015 -0.00037 0.00019 -0.00018 -0.34159 D139 -0.29226 0.00001 -0.00055 0.00203 0.00148 -0.29078 D140 -2.40314 0.00016 -0.00031 0.00281 0.00250 -2.40065 D141 1.79337 0.00018 -0.00032 0.00312 0.00280 1.79618 D142 -0.55735 -0.00009 0.00044 -0.00846 -0.00802 -0.56537 D143 -2.50244 -0.00000 0.00054 -0.00597 -0.00542 -2.50786 D144 1.64170 -0.00008 0.00075 -0.00719 -0.00644 1.63526 D145 2.74523 0.00027 -0.00356 -0.01575 -0.01930 2.72593 D146 0.68597 0.00007 -0.00492 -0.01411 -0.01901 0.66695 D147 -1.40922 -0.00026 -0.00530 -0.01677 -0.02208 -1.43130 D148 -1.44136 0.00013 -0.00490 -0.01547 -0.02036 -1.46171 D149 2.78256 -0.00007 -0.00626 -0.01383 -0.02007 2.76249 D150 0.68738 -0.00040 -0.00664 -0.01649 -0.02314 0.66424 D151 0.70528 0.00052 -0.00291 -0.01674 -0.01968 0.68561 D152 -1.35398 0.00033 -0.00427 -0.01511 -0.01939 -1.37337 D153 2.83402 -0.00001 -0.00465 -0.01777 -0.02246 2.81156 D154 -1.61051 0.00069 -0.01815 0.07649 0.05845 -1.55206 D155 2.70805 -0.00010 -0.01836 0.07444 0.05594 2.76399 D156 0.58152 0.00033 -0.02014 0.08002 0.05991 0.64143 D157 -1.02156 0.00012 0.00130 -0.00455 -0.00325 -1.02481 D158 2.19159 0.00011 0.00190 -0.00805 -0.00615 2.18544 D159 1.06604 -0.00006 0.00100 -0.00513 -0.00412 1.06191 D160 -2.00400 -0.00007 0.00160 -0.00862 -0.00702 -2.01102 D161 -3.13857 -0.00001 0.00113 -0.00455 -0.00341 3.14121 D162 0.07459 -0.00001 0.00173 -0.00804 -0.00631 0.06827 D163 -0.15621 -0.00009 0.00030 -0.00797 -0.00766 -0.16387 D164 -2.33902 -0.00002 0.00060 -0.00874 -0.00814 -2.34716 D165 1.91605 -0.00012 0.00035 -0.00942 -0.00906 1.90698 D166 1.03579 -0.00026 0.01512 -0.05585 -0.04077 0.99502 D167 -2.16511 -0.00038 0.01677 -0.07670 -0.05996 -2.22507 D168 3.04677 -0.00031 0.01632 -0.05363 -0.03728 3.00949 D169 -0.15413 -0.00043 0.01797 -0.07448 -0.05647 -0.21060 D170 -1.13522 -0.00016 0.01634 -0.05560 -0.03927 -1.17449 D171 1.94707 -0.00029 0.01799 -0.07645 -0.05846 1.88861 D172 -0.89325 -0.00022 0.00176 0.00506 0.00671 -0.88654 D173 -3.03504 -0.00028 0.00168 0.00063 0.00226 -3.03278 D174 1.19955 0.00009 0.00213 0.00585 0.00796 1.20751 D175 3.05987 -0.00008 0.00118 -0.00723 -0.00606 3.05382 D176 0.36544 -0.00009 -0.00165 -0.00151 -0.00315 0.36228 D177 -0.11222 -0.00009 0.00100 -0.00538 -0.00439 -0.11662 D178 -2.80666 -0.00010 -0.00184 0.00034 -0.00149 -2.80815 D179 2.92187 -0.00039 0.00108 -0.00286 -0.00178 2.92009 D180 0.67480 0.00008 0.00153 -0.00522 -0.00369 0.67112 D181 -1.16122 -0.00007 0.00146 -0.00508 -0.00362 -1.16483 D182 0.06708 0.00018 0.00269 0.00183 0.00452 0.07160 D183 -2.18059 0.00004 0.00180 0.00104 0.00284 -2.17775 D184 2.25559 -0.00003 0.00334 0.00309 0.00644 2.26203 D185 3.11605 -0.00079 0.00205 -0.02023 -0.01818 3.09787 D186 0.93059 -0.00067 0.00201 -0.01970 -0.01769 0.91290 D187 -1.29628 -0.00068 0.00175 -0.01996 -0.01821 -1.31449 D188 2.33655 -0.00055 0.00174 -0.02349 -0.02175 2.31480 D189 0.07260 0.00002 0.00140 -0.02396 -0.02256 0.05004 D190 -2.17271 -0.00182 0.00114 -0.02503 -0.02389 -2.19660 D191 -1.81762 0.00094 -0.00089 0.00958 0.00869 -1.80893 D192 0.36317 0.00125 -0.00043 0.00729 0.00687 0.37004 D193 2.63070 0.00088 -0.00060 0.01026 0.00966 2.64036 D194 2.87954 0.00102 -0.00175 0.00847 0.00672 2.88625 D195 -1.20408 0.00028 -0.00168 0.00757 0.00589 -1.19819 D196 1.03450 0.00240 -0.00138 0.00700 0.00562 1.04012 Item Value Threshold Converged? Maximum Force 0.003710 0.002500 NO RMS Force 0.000485 0.001667 YES Maximum Displacement 0.556546 0.010000 NO RMS Displacement 0.094039 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H28N7O14P2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.007592 4.769152 0.658588 2 6 0 2.167233 4.414219 1.997802 3 6 0 2.318024 3.849611 -0.326747 4 6 0 2.935610 2.248940 1.304565 5 6 0 -6.361965 2.780134 0.673831 6 6 0 -4.416309 -0.304092 -1.701440 7 6 0 -1.167619 -2.757567 0.398602 8 6 0 4.937968 -1.379303 -1.244391 9 6 0 2.645836 3.141489 2.328325 10 6 0 -5.397083 1.567717 -1.494367 11 6 0 -6.023244 2.827344 -1.609757 12 6 0 -5.336223 1.035053 -0.204128 13 6 0 -2.558551 -2.562013 0.957165 14 6 0 3.995790 -0.285933 -1.685482 15 6 0 -3.645398 -3.341138 0.202553 16 6 0 4.522313 0.724193 -2.742826 17 6 0 -4.906216 -2.532680 0.590611 18 6 0 4.017404 2.102061 -2.181569 19 6 0 -4.365497 -1.089458 0.731150 20 6 0 3.035458 1.637662 -1.083356 21 6 0 2.749933 2.793018 3.799131 22 7 0 -6.132701 3.480830 -2.796243 23 7 0 3.488636 1.694281 4.123289 24 7 0 -6.502162 3.416389 -0.499691 25 7 0 -5.797572 1.592355 0.919490 26 7 0 -4.815385 0.714610 -2.418874 27 7 0 -4.702858 -0.189766 -0.349283 28 7 0 2.784618 2.621633 0.011040 29 8 0 -3.681313 -4.685462 0.658230 30 8 0 3.988366 0.430722 -4.004928 31 8 0 -5.357141 -2.945594 1.862185 32 8 0 3.345347 2.884486 -3.154015 33 8 0 1.735412 -0.745961 1.990979 34 8 0 3.740598 -4.539630 0.347640 35 8 0 2.156892 3.477830 4.615107 36 8 0 1.089766 -0.600144 -0.499511 37 8 0 2.884375 -3.453089 -1.884842 38 8 0 -2.934529 -1.198541 0.814408 39 8 0 3.664037 0.529323 -0.531310 40 8 0 -0.235045 -2.050097 1.262984 41 8 0 4.368204 -2.155970 -0.168335 42 8 0 2.020692 -2.823797 0.533500 43 15 0 1.126614 -1.468769 0.690869 44 15 0 3.234377 -3.258230 -0.466860 45 1 0 1.633450 5.745913 0.372945 46 1 0 1.913362 5.093663 2.805450 47 1 0 2.212170 4.039264 -1.388814 48 1 0 3.238552 1.221881 1.454834 49 1 0 -6.766146 3.302792 1.538182 50 1 0 -3.897131 -1.168186 -2.094845 51 1 0 -0.900182 -3.818358 0.396262 52 1 0 -1.105755 -2.345254 -0.612969 53 1 0 5.860565 -0.965040 -0.830569 54 1 0 5.173567 -2.016562 -2.101837 55 1 0 -2.577736 -2.868587 2.012744 56 1 0 3.072883 -0.723033 -2.078409 57 1 0 -3.464150 -3.294860 -0.880631 58 1 0 5.620848 0.725669 -2.791085 59 1 0 -5.708445 -2.592857 -0.157885 60 1 0 4.839565 2.658379 -1.715759 61 1 0 -4.771619 -0.638176 1.640135 62 1 0 2.055558 1.380437 -1.505819 63 1 0 -6.761340 4.271350 -2.830411 64 1 0 -5.978604 2.960631 -3.648017 65 1 0 3.613647 1.520886 5.113455 66 1 0 4.187715 1.307455 3.505540 67 1 0 -4.136925 -5.229837 -0.003616 68 1 0 3.511637 1.217724 -4.321758 69 1 0 -5.141864 -3.893036 1.938081 70 1 0 3.992125 3.437852 -3.623463 71 1 0 1.578334 -1.247049 2.809551 72 1 0 3.817408 -5.313442 -0.235820 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0744365 0.0419289 0.0352942 724 basis functions, 1392 primitive gaussians, 724 cartesian basis functions 172 alpha electrons 172 beta electrons nuclear repulsion energy 6274.4654500603 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2936.10288207 A.U. after 12 cycles Convg = 0.6325D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002183695 RMS 0.000426070 Step number 22 out of a maximum of 413 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.41D+00 RLast= 2.47D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00170 0.00233 0.00247 0.00320 0.00525 Eigenvalues --- 0.00701 0.00771 0.00942 0.01197 0.01240 Eigenvalues --- 0.01283 0.01358 0.01660 0.01847 0.01866 Eigenvalues --- 0.01934 0.01945 0.01977 0.01996 0.02038 Eigenvalues --- 0.02050 0.02060 0.02087 0.02104 0.02186 Eigenvalues --- 0.02227 0.02276 0.02306 0.02352 0.02378 Eigenvalues --- 0.02443 0.02686 0.02764 0.02862 0.02993 Eigenvalues --- 0.03118 0.03186 0.03472 0.03731 0.03770 Eigenvalues --- 0.03815 0.03846 0.04047 0.04105 0.04265 Eigenvalues --- 0.04589 0.04693 0.04895 0.04959 0.05032 Eigenvalues --- 0.05321 0.05343 0.05380 0.05435 0.05489 Eigenvalues --- 0.05507 0.05529 0.05564 0.05596 0.05693 Eigenvalues --- 0.05708 0.05892 0.05955 0.05975 0.06051 Eigenvalues --- 0.06232 0.06580 0.07049 0.07486 0.07872 Eigenvalues --- 0.08390 0.08425 0.08753 0.09849 0.10272 Eigenvalues --- 0.11567 0.11976 0.13034 0.13460 0.13767 Eigenvalues --- 0.14020 0.14183 0.14570 0.14838 0.15353 Eigenvalues --- 0.15484 0.15621 0.15921 0.15961 0.15975 Eigenvalues --- 0.15994 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16019 0.16037 0.16079 Eigenvalues --- 0.16122 0.16249 0.16702 0.17023 0.17169 Eigenvalues --- 0.17411 0.17853 0.18970 0.19518 0.19567 Eigenvalues --- 0.20157 0.21138 0.21734 0.21969 0.22093 Eigenvalues --- 0.22132 0.22557 0.23418 0.23551 0.23600 Eigenvalues --- 0.23690 0.24205 0.24779 0.24933 0.24944 Eigenvalues --- 0.24995 0.24998 0.25007 0.25035 0.25071 Eigenvalues --- 0.25640 0.25770 0.26040 0.26712 0.27682 Eigenvalues --- 0.27893 0.27988 0.28314 0.28507 0.29599 Eigenvalues --- 0.30883 0.33850 0.34003 0.34057 0.34178 Eigenvalues --- 0.34196 0.34216 0.34228 0.34250 0.34306 Eigenvalues --- 0.34338 0.34402 0.34944 0.35963 0.37631 Eigenvalues --- 0.38325 0.38971 0.39250 0.39749 0.39966 Eigenvalues --- 0.40316 0.40909 0.41422 0.41487 0.41613 Eigenvalues --- 0.42558 0.43250 0.43615 0.43715 0.43779 Eigenvalues --- 0.43915 0.44132 0.44472 0.44704 0.44989 Eigenvalues --- 0.45448 0.48890 0.49494 0.50155 0.50386 Eigenvalues --- 0.50994 0.51139 0.51382 0.51402 0.51568 Eigenvalues --- 0.51897 0.52884 0.53196 0.53861 0.55753 Eigenvalues --- 0.56531 0.57342 0.60949 0.61059 0.61269 Eigenvalues --- 0.62823 0.64370 0.65633 0.72585 0.76878 Eigenvalues --- 0.78393 0.86769 0.90385 0.94359 0.95471 Eigenvalues --- 0.96584 0.99001 0.99488 1.00642 1.24230 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.483 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.78401 -0.71509 -0.17172 0.15390 -0.05111 Cosine: 0.981 > 0.500 Length: 1.008 GDIIS step was calculated using 5 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.21924540 RMS(Int)= 0.00413260 Iteration 2 RMS(Cart)= 0.00920199 RMS(Int)= 0.00006563 Iteration 3 RMS(Cart)= 0.00005440 RMS(Int)= 0.00004325 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004325 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63545 0.00018 -0.00043 -0.00094 -0.00142 2.63403 R2 2.61357 -0.00007 0.00002 0.00060 0.00062 2.61419 R3 2.04897 -0.00012 0.00056 0.00048 0.00104 2.05001 R4 2.64436 -0.00013 0.00021 0.00076 0.00093 2.64530 R5 2.05137 -0.00007 0.00058 0.00056 0.00113 2.05250 R6 2.56317 0.00003 0.00035 0.00042 0.00081 2.56397 R7 2.04855 0.00003 0.00075 0.00128 0.00203 2.05059 R8 2.62441 0.00032 -0.00052 -0.00099 -0.00151 2.62290 R9 2.55980 -0.00082 -0.00029 -0.00049 -0.00073 2.55906 R10 2.04336 -0.00021 0.00072 0.00054 0.00126 2.04461 R11 2.53648 0.00007 -0.00009 -0.00003 -0.00012 2.53636 R12 2.52807 -0.00001 0.00009 0.00032 0.00041 2.52849 R13 2.05593 -0.00012 0.00076 0.00082 0.00157 2.05750 R14 2.47238 0.00015 -0.00048 -0.00075 -0.00123 2.47115 R15 2.62087 -0.00003 0.00059 0.00105 0.00165 2.62252 R16 2.04490 -0.00000 0.00052 0.00049 0.00102 2.04592 R17 2.85650 0.00012 -0.00087 -0.00167 -0.00254 2.85397 R18 2.74977 0.00059 0.00018 0.00027 0.00045 2.75022 R19 2.06733 -0.00013 -0.00025 -0.00082 -0.00107 2.06626 R20 2.06759 -0.00001 0.00017 0.00031 0.00048 2.06808 R21 2.85200 0.00166 -0.00224 0.00056 -0.00168 2.85032 R22 2.72916 0.00156 -0.00034 -0.00287 -0.00321 2.72595 R23 2.06495 0.00007 -0.00016 -0.00022 -0.00038 2.06457 R24 2.06735 -0.00018 0.00017 0.00032 0.00049 2.06784 R25 2.86313 0.00103 0.00002 -0.00117 -0.00114 2.86199 R26 2.66716 0.00006 -0.00020 -0.00035 -0.00056 2.66661 R27 2.64031 -0.00004 -0.00008 -0.00020 -0.00029 2.64002 R28 2.61908 0.00019 0.00070 0.00125 0.00195 2.62103 R29 2.56806 -0.00055 0.00121 0.00158 0.00279 2.57085 R30 2.54137 0.00003 -0.00024 -0.00039 -0.00063 2.54074 R31 2.52542 -0.00012 -0.00018 -0.00031 -0.00049 2.52493 R32 2.62012 -0.00009 0.00060 0.00094 0.00154 2.62166 R33 2.90164 -0.00031 -0.00079 -0.00023 -0.00102 2.90063 R34 2.68633 0.00016 -0.00058 -0.00094 -0.00153 2.68481 R35 2.07750 0.00004 0.00046 0.00059 0.00105 2.07855 R36 2.93702 0.00005 0.00238 0.00233 0.00465 2.94167 R37 2.74291 -0.00070 -0.00119 -0.00261 -0.00380 2.73911 R38 2.06768 0.00037 0.00009 0.00086 0.00096 2.06863 R39 2.92380 -0.00040 0.00174 0.00335 0.00510 2.92890 R40 2.68324 -0.00010 -0.00115 -0.00259 -0.00374 2.67950 R41 2.07722 -0.00006 0.00004 -0.00035 -0.00031 2.07691 R42 2.96901 0.00130 -0.00217 -0.00012 -0.00232 2.96669 R43 2.64840 0.00039 -0.00263 -0.00294 -0.00557 2.64283 R44 2.07793 -0.00028 0.00071 0.00073 0.00144 2.07938 R45 2.92451 0.00010 0.00071 0.00139 0.00210 2.92661 R46 2.66628 0.00006 -0.00232 -0.00380 -0.00612 2.66016 R47 2.07650 0.00009 0.00012 0.00018 0.00029 2.07679 R48 2.91897 -0.00218 -0.00246 -0.00178 -0.00420 2.91478 R49 2.67882 0.00046 0.00131 0.00120 0.00251 2.68133 R50 2.07217 -0.00038 -0.00066 -0.00058 -0.00124 2.07093 R51 2.73233 -0.00053 -0.00014 -0.00080 -0.00094 2.73139 R52 2.71654 -0.00004 -0.00124 -0.00222 -0.00346 2.71308 R53 2.06564 -0.00004 0.00029 0.00041 0.00069 2.06633 R54 2.82122 0.00036 -0.00088 -0.00007 -0.00094 2.82027 R55 2.62412 0.00053 -0.00180 -0.00084 -0.00258 2.62154 R56 2.07426 0.00018 0.00030 0.00172 0.00202 2.07629 R57 2.57584 0.00017 0.00208 0.00416 0.00624 2.58208 R58 2.30398 0.00002 -0.00029 -0.00044 -0.00073 2.30325 R59 1.90972 -0.00015 0.00071 0.00061 0.00132 1.91104 R60 1.90841 -0.00014 0.00079 0.00079 0.00158 1.90999 R61 1.91425 -0.00005 0.00082 0.00100 0.00182 1.91607 R62 1.90849 -0.00011 0.00075 0.00074 0.00148 1.90997 R63 1.83407 -0.00021 -0.00026 -0.00145 -0.00171 1.83236 R64 1.83899 0.00109 0.00015 0.00048 0.00063 1.83962 R65 1.84163 0.00060 -0.00034 -0.00014 -0.00048 1.84116 R66 1.83694 -0.00070 -0.00005 0.00051 0.00046 1.83740 R67 3.03733 0.00118 0.00027 -0.00335 -0.00308 3.03425 R68 1.83782 0.00074 0.00074 0.00103 0.00176 1.83959 R69 3.02454 0.00085 -0.00163 -0.00701 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-2.38335 -0.00014 -0.00254 -0.03773 -0.04019 -2.42353 D102 1.75985 -0.00008 -0.00153 -0.03025 -0.03179 1.72806 D103 1.72387 0.00001 -0.00326 -0.02595 -0.02916 1.69471 D104 -0.37196 -0.00005 0.00006 -0.03492 -0.03484 -0.40680 D105 -2.51195 0.00001 0.00106 -0.02744 -0.02645 -2.53840 D106 2.93614 0.00002 0.00482 0.02235 0.02724 2.96338 D107 0.73796 0.00012 0.00505 0.02079 0.02589 0.76385 D108 -1.26160 0.00031 0.00319 0.02055 0.02381 -1.23779 D109 0.56605 -0.00007 0.00435 -0.01304 -0.00870 0.55735 D110 -1.42878 -0.00021 0.00654 -0.01142 -0.00489 -1.43368 D111 2.67301 -0.00009 0.00289 -0.01330 -0.01042 2.66259 D112 2.61416 -0.00005 0.00426 -0.01195 -0.00769 2.60647 D113 0.61933 -0.00020 0.00645 -0.01033 -0.00388 0.61544 D114 -1.56206 -0.00008 0.00280 -0.01220 -0.00941 -1.57147 D115 -1.47340 0.00003 0.00553 -0.01138 -0.00586 -1.47926 D116 2.81495 -0.00011 0.00771 -0.00977 -0.00205 2.81290 D117 0.63356 0.00001 0.00407 -0.01164 -0.00757 0.62598 D118 -2.81216 0.00003 0.00831 0.06055 0.06883 -2.74333 D119 1.51790 -0.00004 0.01000 0.06151 0.07152 1.58941 D120 -0.67729 0.00011 0.00946 0.06477 0.07425 -0.60305 D121 -0.20673 -0.00014 0.00425 0.02601 0.03025 -0.17648 D122 -2.27210 -0.00004 0.00584 0.02270 0.02852 -2.24358 D123 1.81120 -0.00007 0.00083 0.02302 0.02381 1.83501 D124 1.86252 0.00025 0.00891 0.04180 0.05070 1.91322 D125 -0.20286 0.00035 0.01050 0.03849 0.04897 -0.15389 D126 -2.40274 0.00032 0.00549 0.03881 0.04426 -2.35848 D127 -2.27951 0.00005 -0.00131 0.02609 0.02480 -2.25471 D128 1.93831 0.00014 0.00027 0.02278 0.02306 1.96137 D129 -0.26158 0.00012 -0.00473 0.02311 0.01836 -0.24322 D130 2.13051 -0.00083 -0.04544 -0.16699 -0.21237 1.91814 D131 0.14232 -0.00067 -0.04385 -0.17346 -0.21720 -0.07488 D132 -1.99536 -0.00076 -0.03944 -0.16553 -0.20512 -2.20048 D133 1.83637 0.00009 -0.00127 0.01726 0.01599 1.85235 D134 -0.27349 0.00015 -0.00061 0.01942 0.01880 -0.25469 D135 -2.35986 0.00017 -0.00021 0.01839 0.01818 -2.34168 D136 -2.42855 -0.00032 -0.00203 0.01495 0.01292 -2.41563 D137 1.74477 -0.00026 -0.00137 0.01712 0.01574 1.76051 D138 -0.34159 -0.00024 -0.00097 0.01608 0.01511 -0.32648 D139 -0.29078 -0.00001 0.00068 0.01835 0.01904 -0.27174 D140 -2.40065 0.00005 0.00134 0.02052 0.02185 -2.37879 D141 1.79618 0.00007 0.00174 0.01949 0.02123 1.81741 D142 -0.56537 -0.00018 -0.00286 -0.05621 -0.05909 -0.62446 D143 -2.50786 -0.00015 -0.00090 -0.05731 -0.05819 -2.56605 D144 1.63526 -0.00032 -0.00160 -0.05773 -0.05933 1.57593 D145 2.72593 0.00032 -0.00070 -0.01647 -0.01722 2.70871 D146 0.66695 -0.00008 -0.00109 -0.01611 -0.01728 0.64968 D147 -1.43130 -0.00022 -0.00294 -0.01987 -0.02285 -1.45415 D148 -1.46171 0.00069 0.00056 -0.01115 -0.01061 -1.47232 D149 2.76249 0.00029 0.00018 -0.01079 -0.01067 2.75183 D150 0.66424 0.00014 -0.00168 -0.01455 -0.01624 0.64800 D151 0.68561 0.00046 0.00171 -0.01437 -0.01265 0.67296 D152 -1.37337 0.00006 0.00133 -0.01401 -0.01271 -1.38608 D153 2.81156 -0.00009 -0.00053 -0.01777 -0.01828 2.79328 D154 -1.55206 0.00012 0.05975 0.05607 0.11579 -1.43627 D155 2.76399 -0.00025 0.05808 0.04869 0.10680 2.87079 D156 0.64143 -0.00000 0.06151 0.05433 0.11582 0.75726 D157 -1.02481 0.00010 -0.00390 -0.00204 -0.00592 -1.03073 D158 2.18544 0.00011 -0.00616 -0.00310 -0.00924 2.17620 D159 1.06191 -0.00001 -0.00458 -0.00352 -0.00813 1.05379 D160 -2.01102 -0.00000 -0.00685 -0.00458 -0.01145 -2.02247 D161 3.14121 -0.00001 -0.00424 -0.00303 -0.00726 3.13394 D162 0.06827 0.00000 -0.00650 -0.00408 -0.01059 0.05769 D163 -0.16387 -0.00010 -0.00384 -0.01930 -0.02312 -0.18699 D164 -2.34716 0.00000 -0.00412 -0.01844 -0.02256 -2.36972 D165 1.90698 -0.00005 -0.00476 -0.01864 -0.02339 1.88359 D166 0.99502 -0.00020 -0.04541 -0.10136 -0.14685 0.84817 D167 -2.22507 -0.00010 -0.06189 -0.12614 -0.18803 -2.41310 D168 3.00949 -0.00043 -0.04465 -0.10097 -0.14564 2.86384 D169 -0.21060 -0.00032 -0.06113 -0.12575 -0.18683 -0.39743 D170 -1.17449 -0.00008 -0.04542 -0.10101 -0.14645 -1.32094 D171 1.88861 0.00003 -0.06190 -0.12579 -0.18763 1.70098 D172 -0.88654 -0.00040 -0.00181 -0.00221 -0.00399 -0.89053 D173 -3.03278 0.00029 -0.00505 -0.00588 -0.01095 -3.04372 D174 1.20751 0.00005 -0.00068 -0.00017 -0.00083 1.20668 D175 3.05382 -0.00013 -0.00494 -0.01602 -0.02095 3.03287 D176 0.36228 -0.00004 0.00043 -0.00546 -0.00505 0.35724 D177 -0.11662 -0.00018 -0.00400 -0.01402 -0.01801 -0.13463 D178 -2.80815 -0.00009 0.00137 -0.00347 -0.00211 -2.81026 D179 2.92009 -0.00046 -0.00216 -0.01091 -0.01306 2.90703 D180 0.67112 0.00004 -0.00301 -0.01298 -0.01599 0.65513 D181 -1.16483 -0.00010 -0.00366 -0.01531 -0.01896 -1.18379 D182 0.07160 0.00013 -0.00027 0.00111 0.00084 0.07244 D183 -2.17775 0.00031 -0.00214 -0.00183 -0.00397 -2.18172 D184 2.26203 -0.00034 0.00215 0.00346 0.00561 2.26764 D185 3.09787 -0.00058 -0.01223 -0.05218 -0.06442 3.03345 D186 0.91290 -0.00054 -0.01115 -0.04945 -0.06059 0.85231 D187 -1.31449 -0.00071 -0.01138 -0.05237 -0.06377 -1.37826 D188 2.31480 -0.00065 -0.01311 -0.04172 -0.05480 2.25999 D189 0.05004 -0.00001 -0.01407 -0.04262 -0.05669 -0.00665 D190 -2.19660 -0.00164 -0.01454 -0.04256 -0.05714 -2.25374 D191 -1.80893 0.00056 0.01286 0.00253 0.01539 -1.79354 D192 0.37004 0.00094 0.01127 -0.00246 0.00882 0.37886 D193 2.64036 0.00067 0.01317 0.00416 0.01733 2.65769 D194 2.88625 0.00087 0.01448 -0.00326 0.01123 2.89748 D195 -1.19819 0.00011 0.01490 -0.00560 0.00930 -1.18889 D196 1.04012 0.00196 0.01446 -0.00789 0.00656 1.04668 Item Value Threshold Converged? Maximum Force 0.002184 0.002500 YES RMS Force 0.000426 0.001667 YES Maximum Displacement 1.308792 0.010000 NO RMS Displacement 0.221737 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H28N7O14P2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.637774 4.856204 0.745917 2 6 0 1.587894 4.439225 2.075018 3 6 0 2.104869 3.981782 -0.218926 4 6 0 2.481439 2.311029 1.416478 5 6 0 -6.143166 2.639145 0.600960 6 6 0 -4.177133 -0.396008 -1.822156 7 6 0 -1.021355 -2.973810 0.312856 8 6 0 5.060981 -1.047010 -1.046424 9 6 0 2.022691 3.153929 2.419248 10 6 0 -5.140685 1.481107 -1.580596 11 6 0 -5.746144 2.752551 -1.670446 12 6 0 -5.120221 0.907761 -0.306794 13 6 0 -2.426896 -2.767952 0.825640 14 6 0 4.051715 -0.032221 -1.522475 15 6 0 -3.501875 -3.515059 0.024198 16 6 0 4.525982 1.023451 -2.563548 17 6 0 -4.761036 -2.688100 0.388702 18 6 0 3.851215 2.338692 -2.034929 19 6 0 -4.198022 -1.258673 0.584188 20 6 0 2.901033 1.787657 -0.952055 21 6 0 1.903032 2.744023 3.872302 22 7 0 -5.818436 3.443563 -2.840086 23 7 0 2.569155 1.615881 4.260333 24 7 0 -6.242824 3.314583 -0.554599 25 7 0 -5.599865 1.436647 0.822576 26 7 0 -4.549777 0.646703 -2.517793 27 7 0 -4.496370 -0.320087 -0.473731 28 7 0 2.526804 2.741282 0.133249 29 8 0 -3.582192 -4.863442 0.455405 30 8 0 4.109865 0.691331 -3.856766 31 8 0 -5.258505 -3.119385 1.632937 32 8 0 3.116725 3.031087 -3.032115 33 8 0 1.716245 -0.836191 2.018400 34 8 0 4.096832 -4.377527 0.298666 35 8 0 1.208413 3.408512 4.621635 36 8 0 1.139784 -0.690501 -0.483926 37 8 0 3.204219 -3.249847 -1.891975 38 8 0 -2.772814 -1.396782 0.688784 39 8 0 3.626551 0.752594 -0.380425 40 8 0 -0.117706 -2.273654 1.213552 41 8 0 4.483295 -1.913279 -0.048081 42 8 0 2.213975 -2.857274 0.533624 43 15 0 1.205412 -1.579292 0.689870 44 15 0 3.489157 -3.107119 -0.452231 45 1 0 1.306666 5.845650 0.448941 46 1 0 1.207578 5.079564 2.865599 47 1 0 2.161339 4.216215 -1.276918 48 1 0 2.779598 1.282327 1.569828 49 1 0 -6.550599 3.145790 1.474320 50 1 0 -3.657501 -1.255331 -2.226734 51 1 0 -0.757014 -4.034786 0.317163 52 1 0 -0.918918 -2.557599 -0.694091 53 1 0 5.903803 -0.563743 -0.546711 54 1 0 5.422211 -1.625632 -1.902050 55 1 0 -2.489668 -3.087228 1.876330 56 1 0 3.180528 -0.544161 -1.943501 57 1 0 -3.287716 -3.449576 -1.051799 58 1 0 5.620083 1.140631 -2.563651 59 1 0 -5.534986 -2.713752 -0.391119 60 1 0 4.593463 2.985895 -1.554126 61 1 0 -4.613532 -0.828666 1.499662 62 1 0 1.956028 1.435799 -1.388352 63 1 0 -6.435808 4.244207 -2.862630 64 1 0 -5.662654 2.941176 -3.703160 65 1 0 2.552580 1.420121 5.255057 66 1 0 3.345248 1.232648 3.738453 67 1 0 -3.968631 -5.400462 -0.253455 68 1 0 3.425729 1.332246 -4.119182 69 1 0 -5.112009 -4.081909 1.669616 70 1 0 3.724972 3.573359 -3.562553 71 1 0 1.566673 -1.351171 2.830843 72 1 0 4.273163 -5.106928 -0.320689 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0739742 0.0444892 0.0367553 724 basis functions, 1392 primitive gaussians, 724 cartesian basis functions 172 alpha electrons 172 beta electrons nuclear repulsion energy 6313.4499197749 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2936.10359033 A.U. after 14 cycles Convg = 0.2144D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003969184 RMS 0.000653747 Step number 23 out of a maximum of 413 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 7.12D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00131 0.00214 0.00241 0.00317 0.00590 Eigenvalues --- 0.00707 0.00794 0.00931 0.01200 0.01211 Eigenvalues --- 0.01288 0.01361 0.01707 0.01855 0.01891 Eigenvalues --- 0.01927 0.01952 0.01985 0.02034 0.02041 Eigenvalues --- 0.02055 0.02077 0.02103 0.02138 0.02187 Eigenvalues --- 0.02227 0.02276 0.02298 0.02352 0.02379 Eigenvalues --- 0.02451 0.02668 0.02714 0.02866 0.03012 Eigenvalues --- 0.03119 0.03183 0.03453 0.03764 0.03799 Eigenvalues --- 0.03830 0.03894 0.04041 0.04109 0.04234 Eigenvalues --- 0.04580 0.04682 0.04897 0.04972 0.05032 Eigenvalues --- 0.05319 0.05351 0.05397 0.05482 0.05500 Eigenvalues --- 0.05516 0.05539 0.05564 0.05606 0.05659 Eigenvalues --- 0.05724 0.05903 0.05947 0.05962 0.06080 Eigenvalues --- 0.06222 0.06531 0.07058 0.07791 0.07959 Eigenvalues --- 0.08416 0.08477 0.08796 0.09835 0.10268 Eigenvalues --- 0.11565 0.11938 0.13062 0.13460 0.13759 Eigenvalues --- 0.13995 0.14159 0.14570 0.14917 0.15375 Eigenvalues --- 0.15485 0.15605 0.15908 0.15962 0.15990 Eigenvalues --- 0.15995 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16009 0.16021 0.16061 0.16070 Eigenvalues --- 0.16147 0.16331 0.16895 0.17022 0.17174 Eigenvalues --- 0.17407 0.17870 0.18979 0.19493 0.19564 Eigenvalues --- 0.20195 0.21132 0.21719 0.21986 0.22088 Eigenvalues --- 0.22276 0.22642 0.23434 0.23530 0.23599 Eigenvalues --- 0.23690 0.24204 0.24764 0.24919 0.24962 Eigenvalues --- 0.24995 0.24999 0.25023 0.25066 0.25074 Eigenvalues --- 0.25647 0.25749 0.25844 0.26733 0.27677 Eigenvalues --- 0.27843 0.28043 0.28326 0.28501 0.29568 Eigenvalues --- 0.31358 0.33851 0.34007 0.34080 0.34178 Eigenvalues --- 0.34196 0.34223 0.34241 0.34250 0.34331 Eigenvalues --- 0.34338 0.34449 0.34966 0.35976 0.37595 Eigenvalues --- 0.38325 0.38960 0.39521 0.39755 0.39989 Eigenvalues --- 0.40282 0.40907 0.41426 0.41519 0.41645 Eigenvalues --- 0.43234 0.43268 0.43629 0.43716 0.43813 Eigenvalues --- 0.43924 0.44180 0.44595 0.44744 0.45441 Eigenvalues --- 0.46107 0.48876 0.49514 0.50146 0.50388 Eigenvalues --- 0.50996 0.51183 0.51247 0.51412 0.51557 Eigenvalues --- 0.51894 0.53016 0.53338 0.54089 0.55802 Eigenvalues --- 0.56685 0.57442 0.60949 0.61063 0.61271 Eigenvalues --- 0.62904 0.64496 0.65644 0.72779 0.76884 Eigenvalues --- 0.78514 0.87995 0.90313 0.94339 0.95390 Eigenvalues --- 0.96821 0.99032 0.99497 1.00675 1.23319 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 0.64060 0.00427 -0.15566 0.08116 0.23587 DIIS coeff's: -0.18315 -0.06311 0.30616 -0.24731 0.22544 DIIS coeff's: 0.02873 -0.13203 0.20905 -0.09922 0.07151 DIIS coeff's: -0.03155 0.18436 0.11447 -0.14898 -0.24593 DIIS coeff's: 0.25991 -0.03631 -0.01828 Cosine: 0.030 > 0.000 Length: 36.816 GDIIS step was calculated using 23 of the last 23 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.744 Iteration 1 RMS(Cart)= 0.38272191 RMS(Int)= 0.01179211 Iteration 2 RMS(Cart)= 0.04477664 RMS(Int)= 0.00156917 Iteration 3 RMS(Cart)= 0.00062727 RMS(Int)= 0.00155554 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00155554 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63403 0.00054 -0.00035 -0.00005 -0.00034 2.63369 R2 2.61419 -0.00003 0.00137 -0.00036 0.00101 2.61520 R3 2.05001 -0.00052 -0.00047 0.00015 -0.00033 2.04968 R4 2.64530 -0.00031 0.00105 -0.00036 0.00074 2.64604 R5 2.05250 -0.00047 -0.00030 0.00012 -0.00017 2.05233 R6 2.56397 -0.00016 -0.00257 0.00033 -0.00229 2.56169 R7 2.05059 -0.00072 -0.00071 0.00002 -0.00069 2.04990 R8 2.62290 0.00092 0.00088 -0.00087 0.00000 2.62290 R9 2.55906 0.00007 0.00014 -0.00007 0.00001 2.55907 R10 2.04461 -0.00015 0.00002 0.00059 0.00062 2.04523 R11 2.53636 0.00015 0.00052 -0.00043 0.00011 2.53647 R12 2.52849 -0.00017 -0.00022 -0.00021 -0.00042 2.52807 R13 2.05750 -0.00069 -0.00053 0.00016 -0.00037 2.05713 R14 2.47115 0.00057 0.00088 -0.00037 0.00052 2.47168 R15 2.62252 -0.00065 -0.00036 -0.00002 -0.00040 2.62212 R16 2.04592 -0.00036 -0.00015 0.00014 -0.00001 2.04591 R17 2.85397 0.00083 0.00078 -0.00053 0.00025 2.85422 R18 2.75022 0.00102 0.00175 0.00101 0.00277 2.75299 R19 2.06626 -0.00001 0.00082 -0.00024 0.00058 2.06684 R20 2.06808 -0.00021 -0.00052 0.00001 -0.00051 2.06757 R21 2.85032 0.00259 0.00413 -0.00068 0.00345 2.85376 R22 2.72595 0.00207 -0.00045 0.00055 0.00010 2.72605 R23 2.06457 0.00007 0.00118 -0.00030 0.00088 2.06545 R24 2.06784 -0.00025 -0.00026 0.00006 -0.00020 2.06764 R25 2.86199 0.00138 0.00553 0.00057 0.00610 2.86809 R26 2.66661 0.00016 0.00044 -0.00004 0.00040 2.66700 R27 2.64002 0.00014 -0.00044 0.00002 -0.00043 2.63959 R28 2.62103 -0.00052 0.00016 0.00021 0.00040 2.62143 R29 2.57085 -0.00136 -0.00405 0.00077 -0.00328 2.56757 R30 2.54074 0.00019 0.00063 -0.00009 0.00055 2.54129 R31 2.52493 0.00005 0.00023 -0.00019 0.00003 2.52496 R32 2.62166 -0.00076 -0.00086 0.00037 -0.00052 2.62114 R33 2.90063 0.00013 0.00069 -0.00051 -0.00011 2.90052 R34 2.68481 0.00077 0.00044 0.00056 0.00181 2.68661 R35 2.07855 -0.00033 -0.00014 -0.00015 -0.00028 2.07827 R36 2.94167 -0.00039 -0.00900 0.00168 -0.00915 2.93253 R37 2.73911 0.00056 0.00174 0.00007 -0.00034 2.73877 R38 2.06863 0.00014 -0.00060 0.00075 0.00014 2.06878 R39 2.92890 -0.00065 -0.00116 -0.00010 -0.00230 2.92660 R40 2.67950 0.00091 0.00175 -0.00094 0.00081 2.68031 R41 2.07691 0.00002 -0.00039 0.00013 -0.00026 2.07666 R42 2.96669 0.00287 -0.00152 0.00269 0.00237 2.96907 R43 2.64283 0.00338 -0.00061 0.00245 0.00184 2.64466 R44 2.07938 -0.00171 0.00184 -0.00188 -0.00004 2.07934 R45 2.92661 -0.00012 0.00138 0.00048 0.00159 2.92820 R46 2.66016 0.00184 0.00264 0.00014 0.00279 2.66294 R47 2.07679 0.00017 -0.00016 0.00014 -0.00002 2.07677 R48 2.91478 -0.00122 0.00834 -0.00106 0.00958 2.92436 R49 2.68133 -0.00077 -0.00448 -0.00100 -0.00548 2.67584 R50 2.07093 0.00043 0.00142 -0.00009 0.00134 2.07227 R51 2.73139 -0.00043 -0.00299 0.00038 -0.00261 2.72878 R52 2.71308 0.00085 0.00236 -0.00012 0.00316 2.71624 R53 2.06633 -0.00017 0.00008 -0.00018 -0.00010 2.06623 R54 2.82027 0.00131 0.00820 -0.00037 0.00783 2.82810 R55 2.62154 0.00222 -0.00073 0.00189 0.00153 2.62308 R56 2.07629 -0.00002 -0.00053 -0.00033 -0.00086 2.07543 R57 2.58208 -0.00221 -0.00433 0.00078 -0.00355 2.57853 R58 2.30325 0.00043 0.00035 -0.00023 0.00013 2.30338 R59 1.91104 -0.00070 -0.00124 0.00029 -0.00095 1.91009 R60 1.90999 -0.00079 -0.00136 0.00028 -0.00108 1.90891 R61 1.91607 -0.00084 -0.00070 0.00026 -0.00044 1.91563 R62 1.90997 -0.00076 -0.00120 0.00029 -0.00091 1.90906 R63 1.83236 0.00031 -0.00065 -0.00007 -0.00072 1.83164 R64 1.83962 0.00095 -0.00069 0.00061 -0.00008 1.83954 R65 1.84116 0.00077 0.00044 0.00040 0.00084 1.84200 R66 1.83740 -0.00037 -0.00147 0.00016 -0.00130 1.83610 R67 3.03425 0.00304 -0.00029 0.00042 0.00013 3.03439 R68 1.83959 -0.00041 0.00094 -0.00006 0.00087 1.84046 R69 3.01591 0.00397 0.00934 -0.00145 0.00789 3.02380 R70 1.83869 -0.00086 0.00022 0.00015 0.00037 1.83906 R71 2.78506 0.00134 0.00059 0.00010 0.00069 2.78575 R72 2.78658 -0.00049 0.00077 0.00003 0.00080 2.78737 R73 2.99211 0.00232 0.00614 -0.00131 0.00483 2.99695 R74 3.03353 0.00252 0.00756 -0.00139 0.00617 3.03970 R75 3.09064 -0.00068 0.01211 -0.00001 0.01210 3.10274 R76 3.08230 0.00237 -0.00242 0.00135 -0.00107 3.08123 A1 2.08064 0.00028 -0.00062 0.00059 -0.00004 2.08060 A2 2.12112 -0.00029 -0.00014 -0.00031 -0.00044 2.12068 A3 2.08134 0.00001 0.00074 -0.00025 0.00049 2.08183 A4 2.09214 0.00001 0.00099 -0.00028 0.00074 2.09288 A5 2.12966 -0.00025 -0.00093 0.00059 -0.00035 2.12932 A6 2.06132 0.00024 -0.00010 -0.00029 -0.00040 2.06092 A7 2.09657 -0.00006 0.00158 -0.00085 0.00061 2.09718 A8 2.16643 -0.00034 -0.00550 0.00126 -0.00417 2.16225 A9 2.02018 0.00040 0.00384 -0.00041 0.00350 2.02368 A10 2.09755 0.00043 0.00330 -0.00019 0.00299 2.10054 A11 2.17254 0.00007 -0.00100 0.00082 -0.00006 2.17248 A12 2.01214 -0.00049 -0.00244 -0.00030 -0.00263 2.00951 A13 2.24595 0.00008 0.00013 0.00056 0.00054 2.24649 A14 2.01379 -0.00005 0.00052 -0.00065 -0.00032 2.01348 A15 2.02338 -0.00002 -0.00005 0.00007 -0.00017 2.02321 A16 1.99074 0.00002 -0.00021 0.00019 -0.00003 1.99070 A17 2.17837 -0.00038 -0.00142 0.00035 -0.00101 2.17736 A18 2.11405 0.00036 0.00150 -0.00052 0.00104 2.11509 A19 1.87775 0.00084 0.00300 -0.00049 0.00249 1.88024 A20 1.93469 -0.00014 -0.00304 0.00100 -0.00201 1.93269 A21 1.92589 -0.00026 0.00147 -0.00017 0.00133 1.92722 A22 1.89048 -0.00056 0.00159 -0.00324 -0.00170 1.88878 A23 1.90536 0.00005 -0.00301 0.00303 0.00002 1.90538 A24 1.92840 0.00009 -0.00002 -0.00014 -0.00011 1.92829 A25 1.93317 0.00136 -0.00433 -0.00058 -0.00483 1.92835 A26 1.94223 -0.00002 0.00225 -0.00234 -0.00017 1.94206 A27 1.90695 -0.00025 -0.00348 0.00193 -0.00144 1.90552 A28 1.83177 -0.00059 0.00884 -0.00154 0.00730 1.83907 A29 1.93458 -0.00048 -0.00289 0.00223 -0.00045 1.93413 A30 1.91440 -0.00003 -0.00034 0.00017 -0.00015 1.91425 A31 2.07441 -0.00048 -0.00297 0.00023 -0.00276 2.07165 A32 2.04868 -0.00045 -0.00311 -0.00087 -0.00394 2.04474 A33 2.15905 0.00094 0.00601 0.00082 0.00686 2.16591 A34 2.01986 0.00033 0.00112 -0.00033 0.00078 2.02064 A35 2.32105 -0.00031 -0.00138 0.00036 -0.00100 2.32005 A36 1.94224 -0.00001 0.00025 -0.00003 0.00023 1.94247 A37 2.13555 0.00032 0.00102 -0.00030 0.00073 2.13628 A38 2.07408 -0.00029 -0.00084 0.00013 -0.00069 2.07339 A39 2.07325 -0.00004 -0.00012 0.00014 0.00003 2.07329 A40 2.21803 -0.00029 -0.00081 0.00041 -0.00038 2.21765 A41 1.83392 0.00010 0.00008 -0.00008 -0.00003 1.83388 A42 2.23124 0.00020 0.00069 -0.00033 0.00041 2.23165 A43 1.99123 0.00038 0.00004 0.00261 0.00295 1.99418 A44 1.90227 -0.00016 0.00220 -0.00068 0.00172 1.90400 A45 1.91546 -0.00020 -0.00037 -0.00064 -0.00108 1.91438 A46 1.82238 -0.00012 -0.00529 -0.00028 -0.00599 1.81639 A47 1.89390 -0.00016 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-0.10872 -0.01306 -0.12282 0.55014 D152 -1.38608 -0.00013 -0.11508 -0.00913 -0.12430 -1.51038 D153 2.79328 0.00024 -0.12106 -0.00636 -0.13020 2.66308 D154 -1.43627 -0.00010 -0.30277 0.05988 -0.23740 -1.67367 D155 2.87079 0.00043 -0.29260 0.05858 -0.23938 2.63140 D156 0.75726 -0.00005 -0.31064 0.05823 -0.25253 0.50472 D157 -1.03073 0.00002 0.02307 -0.00107 0.02214 -1.00859 D158 2.17620 -0.00001 0.02134 0.00021 0.02171 2.19791 D159 1.05379 0.00011 0.02362 -0.00150 0.02195 1.07573 D160 -2.02247 0.00008 0.02189 -0.00022 0.02152 -2.00095 D161 3.13394 0.00013 0.02443 -0.00235 0.02208 -3.12716 D162 0.05769 0.00009 0.02269 -0.00107 0.02165 0.07934 D163 -0.18699 -0.00002 -0.02338 0.00637 -0.01698 -0.20398 D164 -2.36972 0.00019 -0.02357 0.00586 -0.01770 -2.38742 D165 1.88359 0.00007 -0.02533 0.00614 -0.01924 1.86435 D166 0.84817 0.00027 0.24073 -0.04862 0.18920 1.03737 D167 -2.41310 0.00089 0.26362 -0.04975 0.21082 -2.20228 D168 2.86384 -0.00009 0.25313 -0.04933 0.20745 3.07129 D169 -0.39743 0.00053 0.27602 -0.05046 0.22907 -0.16836 D170 -1.32094 -0.00008 0.25555 -0.05762 0.19740 -1.12354 D171 1.70098 0.00054 0.27844 -0.05875 0.21902 1.92000 D172 -0.89053 -0.00039 0.07240 0.00448 0.07214 -0.81839 D173 -3.04372 0.00062 0.07383 0.00120 0.07282 -2.97091 D174 1.20668 -0.00009 0.07331 0.00780 0.08008 1.28676 D175 3.03287 -0.00012 0.02210 -0.00926 0.01240 3.04527 D176 0.35724 -0.00008 -0.03727 0.00102 -0.03581 0.32142 D177 -0.13463 -0.00008 0.02323 -0.00613 0.01666 -0.11797 D178 -2.81026 -0.00004 -0.03614 0.00415 -0.03155 -2.84181 D179 2.90703 -0.00039 0.02413 -0.01028 0.01374 2.92077 D180 0.65513 -0.00036 0.01876 -0.00954 0.00914 0.66427 D181 -1.18379 -0.00018 0.02198 -0.00746 0.01471 -1.16909 D182 0.07244 0.00005 0.05310 -0.00805 0.04502 0.11746 D183 -2.18172 -0.00044 0.05427 -0.00697 0.04726 -2.13446 D184 2.26764 0.00033 0.05371 -0.00817 0.04561 2.31325 D185 3.03345 -0.00023 0.01672 -0.01785 -0.00100 3.03245 D186 0.85231 -0.00051 0.00630 -0.01621 -0.00987 0.84244 D187 -1.37826 -0.00050 0.01413 -0.01806 -0.00410 -1.38236 D188 2.25999 -0.00035 -0.01016 -0.01319 -0.02332 2.23667 D189 -0.00665 -0.00069 -0.00931 -0.01195 -0.02143 -0.02807 D190 -2.25374 -0.00025 -0.00988 -0.01211 -0.02186 -2.27560 D191 -1.79354 -0.00060 -0.03407 -0.00125 -0.03546 -1.82900 D192 0.37886 -0.00050 -0.03131 0.00012 -0.03116 0.34769 D193 2.65769 -0.00086 -0.03798 0.00119 -0.03668 2.62101 D194 2.89748 -0.00064 -0.06898 0.00348 -0.06575 2.83173 D195 -1.18889 -0.00064 -0.07140 0.00280 -0.06874 -1.25763 D196 1.04668 -0.00120 -0.07492 0.00264 -0.07189 0.97479 Item Value Threshold Converged? Maximum Force 0.003969 0.002500 NO RMS Force 0.000654 0.001667 YES Maximum Displacement 2.606935 0.010000 NO RMS Displacement 0.407121 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H28N7O14P2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.509400 4.840981 0.380173 2 6 0 2.882414 4.587419 1.698862 3 6 0 2.602211 3.825233 -0.555155 4 6 0 3.420596 2.331432 1.086973 5 6 0 -6.198838 3.108628 0.878664 6 6 0 -4.607393 -0.092293 -1.604651 7 6 0 -1.432424 -2.790861 0.450872 8 6 0 4.698793 -1.678485 -1.229524 9 6 0 3.355987 3.319931 2.059175 10 6 0 -5.434080 1.845969 -1.339986 11 6 0 -5.966845 3.150532 -1.418050 12 6 0 -5.353963 1.298359 -0.057497 13 6 0 -2.806010 -2.495102 1.004996 14 6 0 3.821025 -0.546342 -1.707351 15 6 0 -3.950461 -3.198220 0.262205 16 6 0 4.354224 0.320529 -2.878844 17 6 0 -5.148448 -2.309447 0.678557 18 6 0 3.876194 1.764066 -2.483574 19 6 0 -4.508109 -0.905026 0.815072 20 6 0 3.051789 1.499674 -1.200913 21 6 0 3.714082 3.103211 3.518042 22 7 0 -6.088447 3.818032 -2.595216 23 7 0 4.409323 1.971177 3.829496 24 7 0 -6.343721 3.765343 -0.282953 25 7 0 -5.716274 1.878942 1.090090 26 7 0 -4.963646 0.958692 -2.296940 27 7 0 -4.822486 0.030146 -0.239339 28 7 0 3.062620 2.603515 -0.190402 29 8 0 -4.089943 -4.538874 0.703721 30 8 0 3.840604 -0.110127 -4.107387 31 8 0 -5.596799 -2.698231 1.956674 32 8 0 3.060656 2.344322 -3.485195 33 8 0 1.538167 -0.895187 2.060853 34 8 0 3.548972 -4.720810 0.575383 35 8 0 3.353374 3.924290 4.343527 36 8 0 0.969035 -0.815264 -0.450741 37 8 0 2.639549 -3.804933 -1.707013 38 8 0 -3.085790 -1.110990 0.840156 39 8 0 3.650994 0.392426 -0.616363 40 8 0 -0.455216 -2.155985 1.325123 41 8 0 4.094061 -2.344933 -0.102077 42 8 0 1.793741 -3.038480 0.685285 43 15 0 0.938146 -1.639742 0.770902 44 15 0 2.999342 -3.505309 -0.308284 45 1 0 2.136948 5.812333 0.073237 46 1 0 2.807459 5.344509 2.473902 47 1 0 2.313433 3.932540 -1.595249 48 1 0 3.712055 1.306094 1.274271 49 1 0 -6.513767 3.655271 1.765805 50 1 0 -4.173578 -0.990519 -2.025505 51 1 0 -1.239787 -3.867484 0.447557 52 1 0 -1.331505 -2.380756 -0.558436 53 1 0 5.660512 -1.308113 -0.865445 54 1 0 4.861986 -2.379285 -2.053783 55 1 0 -2.848349 -2.785539 2.064879 56 1 0 2.838742 -0.935414 -1.994086 57 1 0 -3.785996 -3.147542 -0.823155 58 1 0 5.453551 0.298751 -2.920737 59 1 0 -5.964847 -2.314677 -0.057121 60 1 0 4.734631 2.399345 -2.234517 61 1 0 -4.848139 -0.443128 1.745963 62 1 0 1.995710 1.312321 -1.437110 63 1 0 -6.629493 4.671810 -2.594840 64 1 0 -5.996985 3.304113 -3.460043 65 1 0 4.712618 1.889863 4.793344 66 1 0 4.918234 1.430147 3.144758 67 1 0 -4.430288 -5.081740 -0.023553 68 1 0 3.293950 0.605850 -4.476361 69 1 0 -5.501122 -3.667392 1.997885 70 1 0 3.605519 2.908279 -4.058887 71 1 0 1.342428 -1.354848 2.896878 72 1 0 3.680074 -5.518871 0.034082 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0716685 0.0408168 0.0335701 724 basis functions, 1392 primitive gaussians, 724 cartesian basis functions 172 alpha electrons 172 beta electrons nuclear repulsion energy 6203.5184681649 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2936.10159664 A.U. after 15 cycles Convg = 0.4429D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006138473 RMS 0.000970687 Step number 24 out of a maximum of 413 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.04D+00 RLast= 1.00D+00 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00136 0.00211 0.00241 0.00327 0.00592 Eigenvalues --- 0.00714 0.00768 0.00931 0.01159 0.01221 Eigenvalues --- 0.01234 0.01350 0.01705 0.01855 0.01889 Eigenvalues --- 0.01942 0.01953 0.01987 0.02033 0.02043 Eigenvalues --- 0.02055 0.02074 0.02103 0.02132 0.02187 Eigenvalues --- 0.02227 0.02275 0.02297 0.02352 0.02379 Eigenvalues --- 0.02451 0.02651 0.02698 0.02863 0.02991 Eigenvalues --- 0.03051 0.03183 0.03456 0.03543 0.03750 Eigenvalues --- 0.03787 0.03833 0.04022 0.04107 0.04217 Eigenvalues --- 0.04575 0.04688 0.04926 0.04976 0.05023 Eigenvalues --- 0.05308 0.05358 0.05443 0.05471 0.05500 Eigenvalues --- 0.05525 0.05572 0.05616 0.05642 0.05658 Eigenvalues --- 0.05690 0.05850 0.05893 0.05970 0.06064 Eigenvalues --- 0.06207 0.06493 0.07053 0.07606 0.07952 Eigenvalues --- 0.08416 0.08451 0.08686 0.09806 0.10393 Eigenvalues --- 0.11579 0.11906 0.13190 0.13437 0.13769 Eigenvalues --- 0.14002 0.14191 0.14563 0.14989 0.15358 Eigenvalues --- 0.15523 0.15693 0.15918 0.15968 0.15990 Eigenvalues --- 0.15995 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.16003 0.16008 0.16033 0.16061 0.16097 Eigenvalues --- 0.16191 0.16345 0.16576 0.17041 0.17161 Eigenvalues --- 0.17451 0.17968 0.18966 0.19473 0.19543 Eigenvalues --- 0.20235 0.21199 0.21827 0.21984 0.22091 Eigenvalues --- 0.22284 0.22731 0.23432 0.23545 0.23599 Eigenvalues --- 0.23700 0.24229 0.24759 0.24906 0.24966 Eigenvalues --- 0.24997 0.25000 0.25016 0.25059 0.25081 Eigenvalues --- 0.25588 0.25738 0.26051 0.26892 0.27555 Eigenvalues --- 0.27749 0.28028 0.28304 0.28499 0.29530 Eigenvalues --- 0.30447 0.33851 0.34003 0.34082 0.34178 Eigenvalues --- 0.34196 0.34222 0.34237 0.34250 0.34314 Eigenvalues --- 0.34338 0.34368 0.34947 0.36024 0.37647 Eigenvalues --- 0.38308 0.38920 0.39146 0.39757 0.40007 Eigenvalues --- 0.40273 0.40974 0.41408 0.41516 0.41598 Eigenvalues --- 0.42613 0.43249 0.43619 0.43712 0.43773 Eigenvalues --- 0.43913 0.44129 0.44490 0.44629 0.44831 Eigenvalues --- 0.45480 0.48875 0.49498 0.50140 0.50380 Eigenvalues --- 0.50992 0.51146 0.51216 0.51385 0.51484 Eigenvalues --- 0.51896 0.52957 0.53235 0.53935 0.55773 Eigenvalues --- 0.56586 0.57422 0.60949 0.61062 0.61270 Eigenvalues --- 0.62842 0.64381 0.65671 0.72723 0.76883 Eigenvalues --- 0.78574 0.86205 0.90416 0.94332 0.95298 Eigenvalues --- 0.96336 0.99027 0.99484 1.00658 1.23542 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.465 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.24727419 RMS(Int)= 0.00324456 Iteration 2 RMS(Cart)= 0.01303767 RMS(Int)= 0.00004993 Iteration 3 RMS(Cart)= 0.00005173 RMS(Int)= 0.00004661 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004661 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63369 0.00079 0.00000 0.00105 0.00105 2.63474 R2 2.61520 -0.00086 0.00000 -0.00111 -0.00111 2.61409 R3 2.04968 -0.00038 0.00000 -0.00041 -0.00041 2.04928 R4 2.64604 -0.00049 0.00000 -0.00087 -0.00087 2.64517 R5 2.05233 -0.00040 0.00000 -0.00040 -0.00040 2.05193 R6 2.56169 -0.00051 0.00000 0.00053 0.00053 2.56221 R7 2.04990 -0.00024 0.00000 -0.00015 -0.00015 2.04974 R8 2.62290 0.00110 0.00000 0.00125 0.00125 2.62415 R9 2.55907 0.00005 0.00000 -0.00044 -0.00044 2.55863 R10 2.04523 -0.00108 0.00000 -0.00109 -0.00109 2.04414 R11 2.53647 0.00008 0.00000 -0.00000 0.00000 2.53647 R12 2.52807 -0.00000 0.00000 0.00003 0.00003 2.52810 R13 2.05713 -0.00054 0.00000 -0.00056 -0.00056 2.05656 R14 2.47168 0.00035 0.00000 0.00014 0.00014 2.47182 R15 2.62212 -0.00056 0.00000 -0.00029 -0.00029 2.62182 R16 2.04591 -0.00038 0.00000 -0.00036 -0.00036 2.04554 R17 2.85422 0.00024 0.00000 0.00081 0.00081 2.85503 R18 2.75299 -0.00026 0.00000 -0.00025 -0.00025 2.75274 R19 2.06684 0.00001 0.00000 -0.00046 -0.00046 2.06638 R20 2.06757 -0.00011 0.00000 -0.00008 -0.00008 2.06749 R21 2.85376 0.00058 0.00000 0.00292 0.00292 2.85668 R22 2.72605 -0.00051 0.00000 0.00107 0.00107 2.72712 R23 2.06545 0.00008 0.00000 -0.00020 -0.00020 2.06525 R24 2.06764 -0.00029 0.00000 -0.00051 -0.00051 2.06713 R25 2.86809 0.00013 0.00000 -0.00102 -0.00102 2.86707 R26 2.66700 0.00009 0.00000 -0.00004 -0.00004 2.66696 R27 2.63959 0.00015 0.00000 0.00030 0.00030 2.63989 R28 2.62143 -0.00064 0.00000 -0.00037 -0.00037 2.62106 R29 2.56757 -0.00150 0.00000 0.00025 0.00025 2.56782 R30 2.54129 0.00014 0.00000 -0.00013 -0.00013 2.54116 R31 2.52496 0.00016 0.00000 -0.00008 -0.00008 2.52489 R32 2.62114 -0.00050 0.00000 -0.00034 -0.00034 2.62080 R33 2.90052 -0.00010 0.00000 -0.00006 -0.00007 2.90045 R34 2.68661 0.00052 0.00000 0.00028 0.00028 2.68690 R35 2.07827 -0.00026 0.00000 -0.00027 -0.00027 2.07800 R36 2.93253 -0.00124 0.00000 0.00340 0.00348 2.93601 R37 2.73877 -0.00068 0.00000 -0.00055 -0.00050 2.73827 R38 2.06878 -0.00012 0.00000 0.00041 0.00041 2.06918 R39 2.92660 -0.00049 0.00000 0.00120 0.00120 2.92780 R40 2.68031 0.00089 0.00000 0.00029 0.00029 2.68060 R41 2.07666 -0.00016 0.00000 0.00004 0.00004 2.07669 R42 2.96907 0.00358 0.00000 0.00568 0.00568 2.97475 R43 2.64466 -0.00041 0.00000 0.00050 0.00050 2.64517 R44 2.07934 -0.00100 0.00000 -0.00265 -0.00265 2.07669 R45 2.92820 -0.00046 0.00000 -0.00106 -0.00106 2.92714 R46 2.66294 0.00074 0.00000 0.00010 0.00010 2.66304 R47 2.07677 0.00004 0.00000 0.00030 0.00030 2.07707 R48 2.92436 -0.00164 0.00000 -0.01012 -0.01019 2.91417 R49 2.67584 0.00158 0.00000 0.00389 0.00389 2.67974 R50 2.07227 -0.00049 0.00000 -0.00128 -0.00128 2.07099 R51 2.72878 -0.00001 0.00000 0.00015 0.00015 2.72893 R52 2.71624 0.00059 0.00000 -0.00086 -0.00085 2.71539 R53 2.06623 -0.00013 0.00000 -0.00008 -0.00008 2.06615 R54 2.82810 0.00065 0.00000 -0.00134 -0.00134 2.82677 R55 2.62308 0.00008 0.00000 0.00019 0.00014 2.62322 R56 2.07543 0.00029 0.00000 0.00068 0.00068 2.07610 R57 2.57853 -0.00277 0.00000 0.00028 0.00028 2.57882 R58 2.30338 0.00053 0.00000 0.00019 0.00019 2.30357 R59 1.91009 -0.00076 0.00000 -0.00013 -0.00013 1.90996 R60 1.90891 -0.00083 0.00000 -0.00013 -0.00013 1.90878 R61 1.91563 -0.00084 0.00000 -0.00042 -0.00042 1.91521 R62 1.90906 -0.00071 0.00000 -0.00012 -0.00012 1.90894 R63 1.83164 -0.00018 0.00000 0.00021 0.00021 1.83184 R64 1.83954 0.00088 0.00000 0.00202 0.00202 1.84157 R65 1.84200 0.00048 0.00000 0.00048 0.00048 1.84248 R66 1.83610 -0.00086 0.00000 -0.00067 -0.00067 1.83543 R67 3.03439 -0.00079 0.00000 0.00131 0.00131 3.03569 R68 1.84046 -0.00093 0.00000 -0.00032 -0.00032 1.84015 R69 3.02380 0.00168 0.00000 -0.00202 -0.00202 3.02178 R70 1.83906 -0.00102 0.00000 -0.00055 -0.00055 1.83852 R71 2.78575 0.00186 0.00000 0.00052 0.00052 2.78627 R72 2.78737 -0.00084 0.00000 -0.00024 -0.00024 2.78713 R73 2.99695 0.00147 0.00000 -0.00132 -0.00132 2.99562 R74 3.03970 -0.00071 0.00000 -0.00185 -0.00185 3.03786 R75 3.10274 -0.00194 0.00000 -0.00340 -0.00340 3.09934 R76 3.08123 -0.00101 0.00000 0.00185 0.00185 3.08308 A1 2.08060 -0.00003 0.00000 -0.00007 -0.00007 2.08053 A2 2.12068 -0.00002 0.00000 -0.00008 -0.00008 2.12061 A3 2.08183 0.00005 0.00000 0.00015 0.00015 2.08198 A4 2.09288 -0.00018 0.00000 -0.00031 -0.00031 2.09257 A5 2.12932 -0.00010 0.00000 -0.00048 -0.00048 2.12884 A6 2.06092 0.00027 0.00000 0.00076 0.00076 2.06168 A7 2.09718 0.00054 0.00000 0.00007 0.00007 2.09725 A8 2.16225 0.00000 0.00000 0.00204 0.00204 2.16430 A9 2.02368 -0.00054 0.00000 -0.00210 -0.00210 2.02159 A10 2.10054 -0.00018 0.00000 -0.00131 -0.00131 2.09923 A11 2.17248 0.00068 0.00000 0.00121 0.00121 2.17368 A12 2.00951 -0.00051 0.00000 0.00004 0.00004 2.00955 A13 2.24649 0.00007 0.00000 -0.00006 -0.00006 2.24643 A14 2.01348 -0.00007 0.00000 0.00004 0.00004 2.01352 A15 2.02321 0.00000 0.00000 0.00003 0.00003 2.02324 A16 1.99070 0.00007 0.00000 0.00015 0.00015 1.99086 A17 2.17736 -0.00029 0.00000 -0.00060 -0.00060 2.17676 A18 2.11509 0.00022 0.00000 0.00043 0.00043 2.11552 A19 1.88024 0.00055 0.00000 -0.00022 -0.00022 1.88001 A20 1.93269 -0.00032 0.00000 0.00081 0.00081 1.93349 A21 1.92722 -0.00010 0.00000 0.00006 0.00006 1.92728 A22 1.88878 -0.00012 0.00000 -0.00155 -0.00155 1.88723 A23 1.90538 -0.00009 0.00000 0.00082 0.00082 1.90620 A24 1.92829 0.00011 0.00000 0.00005 0.00005 1.92834 A25 1.92835 -0.00476 0.00000 -0.00118 -0.00118 1.92716 A26 1.94206 0.00278 0.00000 0.00211 0.00211 1.94417 A27 1.90552 -0.00058 0.00000 0.00149 0.00148 1.90700 A28 1.83907 0.00019 0.00000 -0.00443 -0.00442 1.83465 A29 1.93413 0.00289 0.00000 0.00186 0.00186 1.93599 A30 1.91425 -0.00042 0.00000 0.00003 0.00002 1.91427 A31 2.07165 -0.00002 0.00000 0.00086 0.00086 2.07251 A32 2.04474 -0.00011 0.00000 0.00038 0.00038 2.04512 A33 2.16591 0.00012 0.00000 -0.00131 -0.00131 2.16460 A34 2.02064 0.00020 0.00000 0.00024 0.00024 2.02088 A35 2.32005 -0.00018 0.00000 -0.00018 -0.00018 2.31988 A36 1.94247 -0.00002 0.00000 -0.00006 -0.00006 1.94241 A37 2.13628 0.00011 0.00000 0.00007 0.00007 2.13635 A38 2.07339 -0.00008 0.00000 -0.00006 -0.00006 2.07333 A39 2.07329 -0.00003 0.00000 -0.00006 -0.00006 2.07323 A40 2.21765 -0.00025 0.00000 -0.00042 -0.00042 2.21723 A41 1.83388 0.00007 0.00000 0.00005 0.00005 1.83394 A42 2.23165 0.00019 0.00000 0.00037 0.00037 2.23202 A43 1.99418 -0.00005 0.00000 0.00016 0.00017 1.99435 A44 1.90400 0.00029 0.00000 -0.00144 -0.00144 1.90256 A45 1.91438 -0.00007 0.00000 -0.00024 -0.00025 1.91414 A46 1.81639 -0.00018 0.00000 0.00304 0.00301 1.81941 A47 1.89305 0.00002 0.00000 -0.00080 -0.00080 1.89225 A48 1.94043 -0.00001 0.00000 -0.00061 -0.00060 1.93983 A49 2.04647 0.00070 0.00000 0.00495 0.00505 2.05152 A50 1.89190 0.00035 0.00000 -0.00086 -0.00084 1.89106 A51 1.91556 -0.00068 0.00000 -0.00003 -0.00005 1.91550 A52 1.82012 -0.00012 0.00000 -0.00348 -0.00357 1.81656 A53 1.88504 0.00045 0.00000 0.00102 0.00096 1.88600 A54 1.89875 -0.00078 0.00000 -0.00225 -0.00222 1.89653 A55 1.75563 0.00040 0.00000 0.00267 0.00264 1.75827 A56 1.93443 -0.00054 0.00000 -0.00587 -0.00586 1.92858 A57 1.92330 -0.00014 0.00000 -0.00018 -0.00018 1.92312 A58 1.96350 0.00018 0.00000 0.00324 0.00325 1.96675 A59 1.93353 -0.00020 0.00000 0.00001 0.00002 1.93354 A60 1.94524 0.00028 0.00000 0.00021 0.00019 1.94543 A61 1.79136 0.00006 0.00000 -0.00503 -0.00520 1.78616 A62 1.94411 -0.00051 0.00000 0.01152 0.01157 1.95567 A63 1.94010 0.00010 0.00000 0.00140 0.00147 1.94157 A64 1.97350 0.00003 0.00000 -0.00328 -0.00322 1.97029 A65 1.90894 -0.00005 0.00000 0.00354 0.00359 1.91253 A66 1.90408 0.00034 0.00000 -0.00774 -0.00779 1.89630 A67 1.79688 0.00017 0.00000 0.00242 0.00240 1.79928 A68 1.90882 -0.00039 0.00000 -0.00025 -0.00025 1.90857 A69 1.97354 0.00021 0.00000 0.00004 0.00005 1.97359 A70 1.87720 0.00016 0.00000 -0.00104 -0.00104 1.87616 A71 1.95010 -0.00001 0.00000 -0.00197 -0.00196 1.94814 A72 1.94926 -0.00013 0.00000 0.00084 0.00083 1.95009 A73 1.78609 -0.00121 0.00000 -0.00403 -0.00431 1.78178 A74 1.95387 0.00237 0.00000 0.01677 0.01686 1.97073 A75 1.92967 0.00048 0.00000 -0.00029 -0.00021 1.92946 A76 1.92782 -0.00144 0.00000 -0.00986 -0.00971 1.91811 A77 1.90473 0.00137 0.00000 0.00368 0.00372 1.90845 A78 1.95424 -0.00153 0.00000 -0.00628 -0.00639 1.94785 A79 2.01825 -0.00029 0.00000 -0.00181 -0.00180 2.01645 A80 1.85520 0.00005 0.00000 0.00080 0.00079 1.85599 A81 1.90643 0.00014 0.00000 0.00097 0.00097 1.90740 A82 1.89755 0.00002 0.00000 -0.00125 -0.00125 1.89630 A83 1.85499 0.00001 0.00000 -0.00018 -0.00018 1.85481 A84 1.93200 0.00006 0.00000 0.00160 0.00160 1.93361 A85 2.01506 -0.00313 0.00000 -0.00239 -0.00224 2.01282 A86 1.82902 0.00045 0.00000 -0.00839 -0.00869 1.82033 A87 1.94245 0.00015 0.00000 0.00023 0.00026 1.94270 A88 1.87642 0.00190 0.00000 0.01270 0.01282 1.88924 A89 1.85251 0.00049 0.00000 -0.00346 -0.00354 1.84897 A90 1.94936 0.00022 0.00000 0.00210 0.00216 1.95153 A91 2.04664 -0.00064 0.00000 -0.00121 -0.00121 2.04543 A92 2.07712 -0.00007 0.00000 0.00103 0.00102 2.07814 A93 2.15923 0.00069 0.00000 0.00008 0.00008 2.15931 A94 2.05167 -0.00018 0.00000 -0.00571 -0.00596 2.04572 A95 2.07568 0.00001 0.00000 -0.00506 -0.00531 2.07037 A96 2.06976 -0.00005 0.00000 -0.00551 -0.00579 2.06397 A97 2.02197 0.00053 0.00000 -0.00195 -0.00201 2.01996 A98 2.14870 -0.00014 0.00000 -0.00326 -0.00331 2.14539 A99 2.03844 -0.00026 0.00000 -0.00183 -0.00189 2.03655 A100 2.06752 -0.00004 0.00000 0.00004 0.00004 2.06756 A101 1.94065 0.00011 0.00000 0.00026 0.00026 1.94091 A102 1.81439 -0.00012 0.00000 -0.00008 -0.00008 1.81431 A103 1.84323 0.00000 0.00000 -0.00005 -0.00005 1.84318 A104 2.24925 0.00005 0.00000 0.00003 0.00003 2.24928 A105 2.18932 -0.00005 0.00000 0.00006 0.00006 2.18938 A106 2.12312 -0.00014 0.00000 0.00076 0.00076 2.12388 A107 2.07214 -0.00428 0.00000 -0.00574 -0.00574 2.06639 A108 2.08361 0.00446 0.00000 0.00506 0.00506 2.08867 A109 1.90748 -0.00012 0.00000 -0.00108 -0.00108 1.90640 A110 1.88862 -0.00229 0.00000 -0.00988 -0.00988 1.87874 A111 1.85608 -0.00018 0.00000 0.00076 0.00076 1.85685 A112 1.90979 -0.00013 0.00000 -0.00234 -0.00234 1.90745 A113 1.97757 -0.00118 0.00000 -0.00207 -0.00207 1.97550 A114 1.94125 -0.00118 0.00000 -0.00183 -0.00183 1.93942 A115 1.91374 -0.00019 0.00000 0.00218 0.00216 1.91590 A116 1.82382 0.00014 0.00000 -0.01076 -0.01103 1.81279 A117 2.11938 -0.00049 0.00000 0.00321 0.00321 2.12259 A118 2.11575 -0.00129 0.00000 0.00160 0.00160 2.11734 A119 2.29292 -0.00504 0.00000 -0.00885 -0.00885 2.28407 A120 1.98076 -0.00008 0.00000 -0.00115 -0.00115 1.97961 A121 1.77063 0.00135 0.00000 0.00082 0.00082 1.77145 A122 1.81541 -0.00018 0.00000 0.00055 0.00055 1.81596 A123 2.08297 -0.00032 0.00000 -0.00188 -0.00188 2.08109 A124 2.00681 -0.00067 0.00000 0.00046 0.00047 2.00727 A125 1.77087 0.00010 0.00000 0.00168 0.00168 1.77255 A126 2.04111 -0.00020 0.00000 0.00102 0.00102 2.04213 A127 1.81669 0.00192 0.00000 -0.00093 -0.00093 1.81575 A128 1.70616 0.00232 0.00000 0.00145 0.00144 1.70760 A129 2.01985 0.00068 0.00000 0.00349 0.00348 2.02333 A130 2.04389 0.00112 0.00000 0.00145 0.00145 2.04534 A131 1.79113 -0.00614 0.00000 -0.00785 -0.00785 1.78328 D1 0.01041 -0.00001 0.00000 0.00011 0.00011 0.01052 D2 -3.11786 0.00015 0.00000 0.00237 0.00237 -3.11549 D3 3.13892 -0.00003 0.00000 0.00075 0.00075 3.13967 D4 0.01065 0.00013 0.00000 0.00301 0.00301 0.01366 D5 -0.01039 -0.00000 0.00000 0.00114 0.00114 -0.00925 D6 3.11842 0.00018 0.00000 0.00260 0.00260 3.12103 D7 -3.13920 0.00002 0.00000 0.00051 0.00051 -3.13868 D8 -0.01038 0.00020 0.00000 0.00197 0.00197 -0.00841 D9 -0.01916 0.00004 0.00000 -0.00102 -0.00102 -0.02018 D10 -3.11753 0.00021 0.00000 0.00069 0.00069 -3.11684 D11 3.10962 -0.00012 0.00000 -0.00320 -0.00320 3.10642 D12 0.01126 0.00005 0.00000 -0.00149 -0.00149 0.00977 D13 0.01991 -0.00002 0.00000 -0.00149 -0.00149 0.01842 D14 3.06112 0.00070 0.00000 -0.00026 -0.00026 3.06086 D15 -3.10989 -0.00019 0.00000 -0.00286 -0.00286 -3.11275 D16 -0.06867 0.00053 0.00000 -0.00163 -0.00163 -0.07031 D17 0.02829 -0.00006 0.00000 0.00068 0.00068 0.02897 D18 3.12343 -0.00025 0.00000 -0.00110 -0.00110 3.12233 D19 -3.07229 0.00029 0.00000 0.00256 0.00256 -3.06973 D20 0.02285 0.00010 0.00000 0.00078 0.00078 0.02363 D21 -0.02910 0.00006 0.00000 0.00058 0.00058 -0.02852 D22 -3.06967 -0.00018 0.00000 -0.00005 -0.00005 -3.06972 D23 3.07515 -0.00024 0.00000 -0.00110 -0.00110 3.07405 D24 0.03458 -0.00047 0.00000 -0.00173 -0.00173 0.03285 D25 -0.00164 -0.00021 0.00000 -0.00151 -0.00151 -0.00315 D26 3.13513 0.00033 0.00000 0.00212 0.00212 3.13726 D27 0.00020 0.00019 0.00000 0.00049 0.00049 0.00069 D28 -3.13656 -0.00035 0.00000 -0.00315 -0.00315 -3.13971 D29 0.01047 -0.00022 0.00000 -0.00234 -0.00234 0.00813 D30 -3.12309 -0.00007 0.00000 -0.00018 -0.00018 -3.12327 D31 -0.01409 0.00012 0.00000 0.00153 0.00153 -0.01256 D32 -3.10079 0.00011 0.00000 0.00061 0.00061 -3.10017 D33 3.11979 -0.00002 0.00000 -0.00055 -0.00056 3.11923 D34 0.03309 -0.00003 0.00000 -0.00147 -0.00147 0.03162 D35 -3.05421 0.00012 0.00000 0.00559 0.00558 -3.04863 D36 1.20461 0.00018 0.00000 0.00266 0.00267 1.20728 D37 -0.92462 0.00006 0.00000 0.00448 0.00448 -0.92014 D38 -0.99185 0.00012 0.00000 0.00404 0.00403 -0.98782 D39 -3.01621 0.00018 0.00000 0.00111 0.00111 -3.01509 D40 1.13775 0.00006 0.00000 0.00293 0.00293 1.14067 D41 1.14963 -0.00003 0.00000 0.00469 0.00469 1.15432 D42 -0.87473 0.00003 0.00000 0.00176 0.00177 -0.87296 D43 -3.00396 -0.00010 0.00000 0.00358 0.00358 -3.00038 D44 -2.62002 0.00036 0.00000 0.06085 0.06085 -2.55918 D45 1.57274 0.00051 0.00000 0.06087 0.06087 1.63362 D46 -0.52680 0.00050 0.00000 0.06125 0.06125 -0.46555 D47 3.09476 -0.00128 0.00000 -0.03203 -0.03205 3.06271 D48 1.04162 -0.00183 0.00000 -0.03007 -0.03004 1.01158 D49 -1.02997 -0.00071 0.00000 -0.02683 -0.02684 -1.05681 D50 1.05820 -0.00025 0.00000 -0.02712 -0.02713 1.03106 D51 -0.99494 -0.00081 0.00000 -0.02516 -0.02513 -1.02007 D52 -3.06652 0.00032 0.00000 -0.02192 -0.02193 -3.08845 D53 -1.05711 -0.00112 0.00000 -0.02950 -0.02952 -1.08663 D54 -3.11025 -0.00167 0.00000 -0.02754 -0.02751 -3.13776 D55 1.10135 -0.00055 0.00000 -0.02430 -0.02431 1.07704 D56 1.47484 -0.00348 0.00000 -0.04703 -0.04703 1.42781 D57 -2.70890 -0.00261 0.00000 -0.04776 -0.04776 -2.75667 D58 -0.63956 -0.00150 0.00000 -0.04935 -0.04935 -0.68891 D59 -2.92814 -0.00022 0.00000 -0.00185 -0.00185 -2.92999 D60 0.23404 0.00013 0.00000 0.00334 0.00335 0.23738 D61 0.25924 -0.00003 0.00000 -0.00011 -0.00011 0.25914 D62 -2.86176 0.00031 0.00000 0.00509 0.00509 -2.85667 D63 3.12526 -0.00005 0.00000 -0.00292 -0.00292 3.12235 D64 0.00685 0.00001 0.00000 -0.00055 -0.00055 0.00629 D65 -0.02348 0.00003 0.00000 -0.00178 -0.00178 -0.02526 D66 3.14128 0.00010 0.00000 0.00059 0.00059 -3.14132 D67 -0.00910 -0.00001 0.00000 -0.00049 -0.00049 -0.00960 D68 3.13059 -0.00010 0.00000 -0.00055 -0.00055 3.13005 D69 3.13811 -0.00008 0.00000 -0.00139 -0.00139 3.13673 D70 -0.00538 -0.00016 0.00000 -0.00144 -0.00144 -0.00682 D71 -3.13753 0.00015 0.00000 0.00121 0.00121 -3.13633 D72 -0.00286 0.00023 0.00000 0.00231 0.00231 -0.00055 D73 2.95071 -0.00030 0.00000 -0.01818 -0.01812 2.93259 D74 0.24852 0.00023 0.00000 0.02238 0.02233 0.27085 D75 -0.21405 -0.00037 0.00000 -0.02055 -0.02049 -0.23454 D76 -2.91624 0.00017 0.00000 0.02002 0.01996 -2.89628 D77 -0.00221 0.00009 0.00000 0.00143 0.00143 -0.00078 D78 -3.12147 0.00015 0.00000 0.00371 0.00371 -3.11777 D79 0.00551 -0.00007 0.00000 0.00054 0.00054 0.00605 D80 -3.13376 0.00003 0.00000 0.00061 0.00061 -3.13316 D81 0.01095 0.00003 0.00000 0.00001 0.00001 0.01097 D82 3.10009 0.00005 0.00000 0.00089 0.00089 3.10098 D83 -3.13256 -0.00005 0.00000 -0.00004 -0.00004 -3.13260 D84 -0.04342 -0.00004 0.00000 0.00084 0.00083 -0.04259 D85 -2.78242 0.00006 0.00000 0.01297 0.01297 -2.76945 D86 1.42051 -0.00012 0.00000 0.01031 0.01031 1.43082 D87 -0.74104 -0.00001 0.00000 0.01427 0.01426 -0.72678 D88 -0.70777 0.00027 0.00000 0.01328 0.01328 -0.69449 D89 -2.78803 0.00008 0.00000 0.01061 0.01062 -2.77741 D90 1.33361 0.00020 0.00000 0.01457 0.01457 1.34818 D91 1.35953 0.00017 0.00000 0.01377 0.01377 1.37330 D92 -0.72073 -0.00002 0.00000 0.01111 0.01111 -0.70963 D93 -2.88228 0.00010 0.00000 0.01507 0.01506 -2.86722 D94 2.71872 -0.00025 0.00000 -0.00840 -0.00840 2.71032 D95 0.58346 -0.00024 0.00000 -0.00956 -0.00958 0.57389 D96 -1.45104 -0.00016 0.00000 -0.01004 -0.01004 -1.46108 D97 -2.48267 -0.00060 0.00000 0.00744 0.00742 -2.47525 D98 1.68384 -0.00042 0.00000 0.00855 0.00857 1.69241 D99 -0.44362 -0.00058 0.00000 0.00942 0.00940 -0.43422 D100 -0.39114 0.00016 0.00000 0.00669 0.00668 -0.38446 D101 -2.50781 0.00035 0.00000 0.00780 0.00783 -2.49999 D102 1.64791 0.00019 0.00000 0.00867 0.00866 1.65657 D103 1.62665 -0.00059 0.00000 0.00290 0.00286 1.62950 D104 -0.49003 -0.00040 0.00000 0.00401 0.00401 -0.48602 D105 -2.61748 -0.00056 0.00000 0.00488 0.00483 -2.61265 D106 2.95762 0.00133 0.00000 0.02189 0.02180 2.97943 D107 0.76479 0.00038 0.00000 0.01853 0.01836 0.78315 D108 -1.24337 0.00027 0.00000 0.02008 0.01999 -1.22338 D109 0.56875 -0.00022 0.00000 -0.01119 -0.01120 0.55755 D110 -1.42333 -0.00033 0.00000 -0.01108 -0.01109 -1.43441 D111 2.67587 -0.00002 0.00000 -0.01201 -0.01202 2.66385 D112 2.62781 -0.00055 0.00000 -0.01511 -0.01512 2.61270 D113 0.63574 -0.00066 0.00000 -0.01501 -0.01501 0.62074 D114 -1.54825 -0.00035 0.00000 -0.01594 -0.01594 -1.56418 D115 -1.46505 -0.00019 0.00000 -0.01237 -0.01237 -1.47742 D116 2.82606 -0.00030 0.00000 -0.01226 -0.01226 2.81381 D117 0.64208 0.00001 0.00000 -0.01319 -0.01319 0.62889 D118 -2.61811 -0.00039 0.00000 -0.04268 -0.04270 -2.66081 D119 1.71475 -0.00066 0.00000 -0.04431 -0.04429 1.67046 D120 -0.46918 -0.00076 0.00000 -0.04698 -0.04698 -0.51616 D121 -0.06962 -0.00056 0.00000 -0.02747 -0.02742 -0.09704 D122 -2.13405 0.00073 0.00000 -0.02137 -0.02132 -2.15537 D123 1.95719 0.00059 0.00000 -0.02547 -0.02549 1.93169 D124 2.02682 -0.00111 0.00000 -0.01844 -0.01842 2.00839 D125 -0.03762 0.00017 0.00000 -0.01235 -0.01232 -0.04994 D126 -2.22956 0.00003 0.00000 -0.01644 -0.01649 -2.24606 D127 -2.13081 -0.00069 0.00000 -0.02803 -0.02799 -2.15880 D128 2.08794 0.00060 0.00000 -0.02193 -0.02189 2.06606 D129 -0.10400 0.00046 0.00000 -0.02603 -0.02606 -0.13006 D130 2.02754 -0.00169 0.00000 -0.12929 -0.12936 1.89818 D131 0.02083 -0.00145 0.00000 -0.12842 -0.12832 -0.10749 D132 -2.10746 -0.00166 0.00000 -0.12518 -0.12521 -2.23266 D133 1.85550 0.00020 0.00000 0.00378 0.00379 1.85929 D134 -0.25190 0.00032 0.00000 0.00592 0.00593 -0.24597 D135 -2.33699 0.00013 0.00000 0.00306 0.00306 -2.33393 D136 -2.41276 -0.00009 0.00000 0.00419 0.00419 -2.40857 D137 1.76303 0.00002 0.00000 0.00633 0.00633 1.76936 D138 -0.32206 -0.00016 0.00000 0.00346 0.00346 -0.31860 D139 -0.26759 -0.00014 0.00000 0.00328 0.00328 -0.26431 D140 -2.37499 -0.00003 0.00000 0.00542 0.00542 -2.36956 D141 1.82310 -0.00021 0.00000 0.00255 0.00256 1.82566 D142 -0.63560 -0.00018 0.00000 -0.00631 -0.00632 -0.64193 D143 -2.57512 -0.00027 0.00000 -0.00849 -0.00847 -2.58359 D144 1.56238 -0.00030 0.00000 -0.00585 -0.00585 1.55654 D145 2.59490 0.00166 0.00000 0.04982 0.04980 2.64470 D146 0.53438 0.00073 0.00000 0.04113 0.04108 0.57546 D147 -1.57535 0.00011 0.00000 0.04362 0.04364 -1.53171 D148 -1.60548 0.00309 0.00000 0.06255 0.06254 -1.54294 D149 2.61719 0.00216 0.00000 0.05386 0.05382 2.67101 D150 0.50746 0.00154 0.00000 0.05635 0.05638 0.56384 D151 0.55014 0.00114 0.00000 0.05062 0.05064 0.60079 D152 -1.51038 0.00021 0.00000 0.04193 0.04192 -1.46845 D153 2.66308 -0.00041 0.00000 0.04441 0.04448 2.70756 D154 -1.67367 -0.00046 0.00000 0.12498 0.12484 -1.54883 D155 2.63140 0.00050 0.00000 0.12610 0.12629 2.75769 D156 0.50472 0.00082 0.00000 0.13269 0.13265 0.63737 D157 -1.00859 0.00003 0.00000 -0.00712 -0.00712 -1.01571 D158 2.19791 0.00001 0.00000 -0.00821 -0.00820 2.18971 D159 1.07573 -0.00008 0.00000 -0.00821 -0.00822 1.06752 D160 -2.00095 -0.00009 0.00000 -0.00930 -0.00930 -2.01025 D161 -3.12716 0.00002 0.00000 -0.00708 -0.00708 -3.13424 D162 0.07934 0.00000 0.00000 -0.00816 -0.00816 0.07118 D163 -0.20398 -0.00012 0.00000 0.00231 0.00232 -0.20166 D164 -2.38742 0.00019 0.00000 0.00475 0.00476 -2.38266 D165 1.86435 0.00012 0.00000 0.00480 0.00480 1.86916 D166 1.03737 -0.00117 0.00000 -0.09972 -0.09961 0.93777 D167 -2.20228 -0.00072 0.00000 -0.09875 -0.09865 -2.30092 D168 3.07129 -0.00114 0.00000 -0.10290 -0.10302 2.96828 D169 -0.16836 -0.00069 0.00000 -0.10193 -0.10205 -0.27041 D170 -1.12354 0.00035 0.00000 -0.09577 -0.09576 -1.21930 D171 1.92000 0.00080 0.00000 -0.09480 -0.09479 1.82520 D172 -0.81839 -0.00126 0.00000 -0.03849 -0.03840 -0.85679 D173 -2.97091 0.00117 0.00000 -0.03771 -0.03764 -3.00854 D174 1.28676 -0.00068 0.00000 -0.04226 -0.04229 1.24448 D175 3.04527 0.00059 0.00000 -0.00441 -0.00440 3.04087 D176 0.32142 0.00028 0.00000 0.01486 0.01485 0.33627 D177 -0.11797 0.00021 0.00000 -0.00987 -0.00986 -0.12782 D178 -2.84181 -0.00010 0.00000 0.00941 0.00939 -2.83242 D179 2.92077 0.00047 0.00000 -0.01116 -0.01116 2.90961 D180 0.66427 -0.00006 0.00000 -0.00870 -0.00870 0.65558 D181 -1.16909 -0.00054 0.00000 -0.01090 -0.01090 -1.17999 D182 0.11746 -0.00028 0.00000 -0.01697 -0.01697 0.10049 D183 -2.13446 -0.00269 0.00000 -0.02160 -0.02160 -2.15606 D184 2.31325 0.00268 0.00000 -0.01358 -0.01358 2.29967 D185 3.03245 0.00008 0.00000 -0.01554 -0.01554 3.01691 D186 0.84244 -0.00073 0.00000 -0.01349 -0.01349 0.82895 D187 -1.38236 0.00029 0.00000 -0.01427 -0.01427 -1.39663 D188 2.23667 0.00103 0.00000 -0.00376 -0.00377 2.23290 D189 -0.02807 -0.00080 0.00000 -0.00688 -0.00688 -0.03495 D190 -2.27560 0.00219 0.00000 -0.00484 -0.00484 -2.28044 D191 -1.82900 0.00029 0.00000 0.02205 0.02205 -1.80695 D192 0.34769 -0.00036 0.00000 0.02130 0.02130 0.36899 D193 2.62101 -0.00114 0.00000 0.02050 0.02050 2.64151 D194 2.83173 -0.00148 0.00000 0.03001 0.03001 2.86173 D195 -1.25763 0.00056 0.00000 0.03310 0.03310 -1.22453 D196 0.97479 -0.00284 0.00000 0.03221 0.03222 1.00700 Item Value Threshold Converged? Maximum Force 0.006138 0.002500 NO RMS Force 0.000971 0.001667 YES Maximum Displacement 1.391633 0.010000 NO RMS Displacement 0.249075 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H28N7O14P2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.835921 4.843593 0.580108 2 6 0 2.013408 4.528913 1.926733 3 6 0 2.162307 3.904067 -0.381312 4 6 0 2.830161 2.365123 1.287815 5 6 0 -6.136159 2.818176 0.694893 6 6 0 -4.372970 -0.345755 -1.718429 7 6 0 -1.159298 -2.918426 0.398055 8 6 0 4.919642 -1.275875 -1.183877 9 6 0 2.528455 3.278799 2.289059 10 6 0 -5.276543 1.562708 -1.492761 11 6 0 -5.856178 2.845277 -1.596653 12 6 0 -5.203784 1.031338 -0.202850 13 6 0 -2.546466 -2.664370 0.940076 14 6 0 3.947770 -0.215216 -1.648282 15 6 0 -3.660894 -3.414924 0.198127 16 6 0 4.442038 0.790420 -2.724516 17 6 0 -4.891672 -2.554329 0.578873 18 6 0 3.779839 2.138886 -2.254264 19 6 0 -4.296650 -1.130344 0.711344 20 6 0 2.899469 1.673004 -1.076977 21 6 0 2.665137 2.989015 3.772029 22 7 0 -5.974093 3.497149 -2.783070 23 7 0 3.393270 1.891265 4.128457 24 7 0 -6.281191 3.456596 -0.476860 25 7 0 -5.612274 1.609892 0.930114 26 7 0 -4.751326 0.684897 -2.429447 27 7 0 -4.621832 -0.217734 -0.359539 28 7 0 2.658714 2.697120 -0.013577 29 8 0 -3.759680 -4.749412 0.668837 30 8 0 4.051893 0.413233 -4.014806 31 8 0 -5.355184 -2.939996 1.852575 32 8 0 2.971397 2.735413 -3.254995 33 8 0 1.691659 -0.854806 2.019540 34 8 0 3.950516 -4.499603 0.392189 35 8 0 2.106127 3.719246 4.572170 36 8 0 1.084080 -0.762473 -0.482448 37 8 0 3.003315 -3.495572 -1.836892 38 8 0 -2.869630 -1.291449 0.760374 39 8 0 3.608439 0.620551 -0.514250 40 8 0 -0.210495 -2.246638 1.275785 41 8 0 4.342026 -2.054714 -0.115050 42 8 0 2.090505 -2.940389 0.590989 43 15 0 1.132852 -1.615121 0.719449 44 15 0 3.330924 -3.267449 -0.417059 45 1 0 1.437377 5.803349 0.270234 46 1 0 1.749797 5.223072 2.718999 47 1 0 2.038535 4.059129 -1.447690 48 1 0 3.171060 1.353581 1.462940 49 1 0 -6.493066 3.360253 1.568471 50 1 0 -3.896752 -1.230768 -2.120522 51 1 0 -0.930230 -3.987628 0.404053 52 1 0 -1.064231 -2.512142 -0.613320 53 1 0 5.821639 -0.830514 -0.756731 54 1 0 5.189257 -1.913872 -2.030536 55 1 0 -2.585996 -2.945402 2.002451 56 1 0 3.033394 -0.688732 -2.020632 57 1 0 -3.483015 -3.382984 -0.885849 58 1 0 5.536210 0.890448 -2.703366 59 1 0 -5.692047 -2.590414 -0.173593 60 1 0 4.542558 2.833590 -1.884552 61 1 0 -4.666807 -0.668371 1.630582 62 1 0 1.905470 1.357245 -1.422289 63 1 0 -6.560978 4.319787 -2.802073 64 1 0 -5.860571 2.970878 -3.637714 65 1 0 3.547066 1.769036 5.122721 66 1 0 4.056222 1.447327 3.508900 67 1 0 -4.111008 -5.312086 -0.038018 68 1 0 3.362622 1.036188 -4.308933 69 1 0 -5.239358 -3.906591 1.906429 70 1 0 3.519401 3.320092 -3.803812 71 1 0 1.533663 -1.343368 2.846922 72 1 0 4.123344 -5.254459 -0.196757 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0725445 0.0431266 0.0356566 724 basis functions, 1392 primitive gaussians, 724 cartesian basis functions 172 alpha electrons 172 beta electrons nuclear repulsion energy 6268.9231236851 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2936.10384969 A.U. after 13 cycles Convg = 0.3513D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002361733 RMS 0.000455625 Step number 25 out of a maximum of 413 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.36D+00 RLast= 4.86D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00096 0.00198 0.00245 0.00327 0.00558 Eigenvalues --- 0.00711 0.00746 0.00928 0.01022 0.01185 Eigenvalues --- 0.01246 0.01354 0.01660 0.01854 0.01885 Eigenvalues --- 0.01924 0.01951 0.01982 0.02031 0.02041 Eigenvalues --- 0.02055 0.02068 0.02103 0.02128 0.02186 Eigenvalues --- 0.02227 0.02273 0.02289 0.02352 0.02379 Eigenvalues --- 0.02446 0.02591 0.02700 0.02860 0.02991 Eigenvalues --- 0.03050 0.03183 0.03446 0.03663 0.03773 Eigenvalues --- 0.03801 0.03836 0.04025 0.04086 0.04221 Eigenvalues --- 0.04587 0.04659 0.04970 0.04982 0.05036 Eigenvalues --- 0.05189 0.05348 0.05410 0.05482 0.05501 Eigenvalues --- 0.05515 0.05564 0.05594 0.05642 0.05655 Eigenvalues --- 0.05683 0.05861 0.05916 0.05972 0.06104 Eigenvalues --- 0.06240 0.06583 0.07044 0.07539 0.07942 Eigenvalues --- 0.08402 0.08442 0.08683 0.09820 0.10611 Eigenvalues --- 0.11579 0.11907 0.13138 0.13451 0.13768 Eigenvalues --- 0.13973 0.14165 0.14544 0.14786 0.15331 Eigenvalues --- 0.15563 0.15831 0.15910 0.15966 0.15975 Eigenvalues --- 0.15994 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.16004 0.16009 0.16035 0.16052 0.16086 Eigenvalues --- 0.16183 0.16414 0.16666 0.16987 0.17142 Eigenvalues --- 0.17503 0.17993 0.18943 0.19464 0.19625 Eigenvalues --- 0.20329 0.21260 0.21700 0.21986 0.22075 Eigenvalues --- 0.22219 0.22471 0.23424 0.23553 0.23601 Eigenvalues --- 0.23712 0.24191 0.24861 0.24916 0.24973 Eigenvalues --- 0.24998 0.24999 0.25014 0.25057 0.25075 Eigenvalues --- 0.25590 0.25745 0.26103 0.26981 0.27658 Eigenvalues --- 0.27753 0.28113 0.28309 0.28476 0.30147 Eigenvalues --- 0.32108 0.33850 0.34002 0.34084 0.34178 Eigenvalues --- 0.34195 0.34221 0.34236 0.34249 0.34310 Eigenvalues --- 0.34340 0.34345 0.35013 0.36026 0.37797 Eigenvalues --- 0.38266 0.38918 0.39145 0.39760 0.40113 Eigenvalues --- 0.40269 0.40854 0.41417 0.41545 0.41597 Eigenvalues --- 0.42774 0.43249 0.43627 0.43708 0.43775 Eigenvalues --- 0.43915 0.44149 0.44539 0.44632 0.44853 Eigenvalues --- 0.45612 0.48865 0.49495 0.50181 0.50380 Eigenvalues --- 0.50992 0.51115 0.51208 0.51406 0.51492 Eigenvalues --- 0.51903 0.53004 0.53274 0.53965 0.55753 Eigenvalues --- 0.56542 0.57324 0.60949 0.61061 0.61270 Eigenvalues --- 0.62802 0.64303 0.65792 0.72506 0.76880 Eigenvalues --- 0.78470 0.86716 0.90022 0.94309 0.95309 Eigenvalues --- 0.96572 0.98981 0.99490 1.00619 1.22476 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 2.42462 -1.42462 Cosine: 0.921 > 0.500 Length: 1.093 GDIIS step was calculated using 2 of the last 25 vectors. Maximum step size ( 0.707) exceeded in Quadratic search. -- Step size scaled by 0.297 Iteration 1 RMS(Cart)= 0.31608894 RMS(Int)= 0.00663361 Iteration 2 RMS(Cart)= 0.02054230 RMS(Int)= 0.00017288 Iteration 3 RMS(Cart)= 0.00020687 RMS(Int)= 0.00005466 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00005466 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63474 0.00057 0.00045 0.00013 0.00057 2.63531 R2 2.61409 -0.00023 -0.00047 0.00024 -0.00023 2.61386 R3 2.04928 -0.00025 -0.00017 0.00016 -0.00001 2.04926 R4 2.64517 -0.00016 -0.00037 0.00005 -0.00032 2.64485 R5 2.05193 -0.00026 -0.00017 0.00019 0.00003 2.05195 R6 2.56221 -0.00018 0.00022 0.00045 0.00068 2.56290 R7 2.04974 -0.00029 -0.00007 0.00037 0.00030 2.05005 R8 2.62415 0.00023 0.00053 -0.00065 -0.00012 2.62402 R9 2.55863 -0.00034 -0.00019 -0.00051 -0.00069 2.55795 R10 2.04414 -0.00016 -0.00046 0.00086 0.00040 2.04454 R11 2.53647 0.00010 0.00000 0.00001 0.00001 2.53649 R12 2.52810 -0.00003 0.00001 0.00004 0.00005 2.52814 R13 2.05656 -0.00033 -0.00024 0.00026 0.00002 2.05658 R14 2.47182 0.00034 0.00006 -0.00021 -0.00015 2.47167 R15 2.62182 -0.00046 -0.00012 0.00024 0.00011 2.62194 R16 2.04554 -0.00024 -0.00015 0.00019 0.00004 2.04558 R17 2.85503 0.00010 0.00034 -0.00046 -0.00011 2.85492 R18 2.75274 0.00006 -0.00010 0.00094 0.00083 2.75357 R19 2.06638 0.00004 -0.00020 -0.00059 -0.00079 2.06559 R20 2.06749 -0.00011 -0.00003 -0.00006 -0.00009 2.06739 R21 2.85668 -0.00008 0.00124 -0.00008 0.00115 2.85783 R22 2.72712 0.00044 0.00045 0.00015 0.00061 2.72773 R23 2.06525 -0.00003 -0.00009 -0.00040 -0.00048 2.06477 R24 2.06713 -0.00015 -0.00022 -0.00003 -0.00025 2.06688 R25 2.86707 0.00025 -0.00043 -0.00035 -0.00078 2.86629 R26 2.66696 0.00010 -0.00002 -0.00015 -0.00017 2.66680 R27 2.63989 0.00010 0.00013 0.00009 0.00022 2.64011 R28 2.62106 -0.00048 -0.00016 0.00039 0.00024 2.62130 R29 2.56782 -0.00078 0.00011 0.00142 0.00153 2.56935 R30 2.54116 0.00022 -0.00006 -0.00011 -0.00017 2.54099 R31 2.52489 0.00020 -0.00003 -0.00006 -0.00009 2.52480 R32 2.62080 -0.00044 -0.00014 0.00014 -0.00001 2.62079 R33 2.90045 -0.00004 -0.00003 -0.00048 -0.00051 2.89993 R34 2.68690 0.00034 0.00012 0.00004 0.00016 2.68705 R35 2.07800 -0.00015 -0.00011 0.00014 0.00003 2.07803 R36 2.93601 -0.00067 0.00147 0.00244 0.00397 2.93998 R37 2.73827 -0.00018 -0.00021 -0.00234 -0.00255 2.73572 R38 2.06918 0.00013 0.00017 0.00120 0.00137 2.07055 R39 2.92780 -0.00052 0.00051 0.00159 0.00210 2.92989 R40 2.68060 0.00059 0.00012 -0.00087 -0.00074 2.67986 R41 2.07669 -0.00003 0.00002 0.00003 0.00005 2.07674 R42 2.97475 0.00157 0.00241 0.00195 0.00439 2.97913 R43 2.64517 0.00080 0.00021 0.00140 0.00162 2.64678 R44 2.07669 -0.00087 -0.00112 -0.00198 -0.00310 2.07359 R45 2.92714 -0.00022 -0.00045 0.00069 0.00024 2.92738 R46 2.66304 0.00068 0.00004 -0.00124 -0.00120 2.66183 R47 2.07707 -0.00001 0.00013 0.00020 0.00033 2.07740 R48 2.91417 -0.00029 -0.00432 -0.00324 -0.00759 2.90657 R49 2.67974 0.00042 0.00165 0.00149 0.00314 2.68288 R50 2.07099 0.00014 -0.00054 0.00034 -0.00020 2.07078 R51 2.72893 0.00016 0.00006 -0.00009 -0.00003 2.72890 R52 2.71539 0.00049 -0.00036 -0.00045 -0.00081 2.71458 R53 2.06615 -0.00010 -0.00003 0.00012 0.00008 2.06623 R54 2.82677 -0.00051 -0.00057 -0.00154 -0.00210 2.82466 R55 2.62322 -0.00010 0.00006 -0.00044 -0.00044 2.62278 R56 2.07610 -0.00001 0.00029 0.00061 0.00089 2.07699 R57 2.57882 -0.00207 0.00012 0.00184 0.00196 2.58078 R58 2.30357 0.00024 0.00008 -0.00022 -0.00014 2.30343 R59 1.90996 -0.00040 -0.00006 0.00055 0.00049 1.91045 R60 1.90878 -0.00048 -0.00006 0.00059 0.00053 1.90931 R61 1.91521 -0.00058 -0.00018 0.00036 0.00018 1.91539 R62 1.90894 -0.00050 -0.00005 0.00040 0.00035 1.90929 R63 1.83184 0.00006 0.00009 -0.00020 -0.00012 1.83173 R64 1.84157 0.00019 0.00086 0.00051 0.00137 1.84293 R65 1.84248 0.00014 0.00020 -0.00004 0.00016 1.84264 R66 1.83543 0.00013 -0.00028 0.00109 0.00080 1.83623 R67 3.03569 0.00098 0.00055 0.00185 0.00241 3.03810 R68 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-0.02053 -0.01688 1.67552 D99 -0.43422 -0.00044 0.00398 -0.01446 -0.01050 -0.44472 D100 -0.38446 0.00009 0.00283 -0.01691 -0.01407 -0.39853 D101 -2.49999 0.00002 0.00332 -0.02404 -0.02069 -2.52068 D102 1.65657 -0.00001 0.00367 -0.01797 -0.01431 1.64226 D103 1.62950 -0.00020 0.00121 -0.01494 -0.01377 1.61573 D104 -0.48602 -0.00027 0.00170 -0.02208 -0.02039 -0.50641 D105 -2.61265 -0.00030 0.00205 -0.01600 -0.01401 -2.62666 D106 2.97943 0.00046 0.00924 0.01932 0.02848 3.00791 D107 0.78315 0.00012 0.00778 0.01932 0.02693 0.81008 D108 -1.22338 -0.00009 0.00847 0.01827 0.02667 -1.19671 D109 0.55755 -0.00003 -0.00474 0.00451 -0.00024 0.55731 D110 -1.43441 -0.00010 -0.00470 0.00709 0.00239 -1.43202 D111 2.66385 0.00013 -0.00509 0.00455 -0.00055 2.66331 D112 2.61270 -0.00018 -0.00640 0.00412 -0.00229 2.61041 D113 0.62074 -0.00025 -0.00636 0.00670 0.00035 0.62108 D114 -1.56418 -0.00002 -0.00675 0.00416 -0.00259 -1.56678 D115 -1.47742 -0.00014 -0.00524 0.00491 -0.00033 -1.47775 D116 2.81381 -0.00021 -0.00519 0.00749 0.00231 2.81611 D117 0.62889 0.00002 -0.00559 0.00495 -0.00064 0.62825 D118 -2.66081 -0.00033 -0.01809 0.00045 -0.01765 -2.67846 D119 1.67046 -0.00042 -0.01876 0.00250 -0.01625 1.65421 D120 -0.51616 -0.00045 -0.01990 0.00177 -0.01813 -0.53429 D121 -0.09704 -0.00047 -0.01162 0.00850 -0.00309 -0.10013 D122 -2.15537 0.00001 -0.00903 0.01505 0.00606 -2.14931 D123 1.93169 0.00010 -0.01080 0.01080 -0.00002 1.93168 D124 2.00839 -0.00041 -0.00780 0.02453 0.01674 2.02513 D125 -0.04994 0.00007 -0.00522 0.03108 0.02589 -0.02405 D126 -2.24606 0.00016 -0.00699 0.02684 0.01981 -2.22625 D127 -2.15880 -0.00026 -0.01186 0.01068 -0.00115 -2.15995 D128 2.06606 0.00022 -0.00927 0.01723 0.00800 2.07405 D129 -0.13006 0.00031 -0.01104 0.01298 0.00192 -0.12815 D130 1.89818 -0.00128 -0.05480 -0.17843 -0.23323 1.66495 D131 -0.10749 -0.00146 -0.05436 -0.18480 -0.23909 -0.34658 D132 -2.23266 -0.00147 -0.05304 -0.17839 -0.23151 -2.46417 D133 1.85929 0.00014 0.00160 -0.00093 0.00067 1.85996 D134 -0.24597 0.00010 0.00251 -0.00078 0.00174 -0.24423 D135 -2.33393 0.00010 0.00130 -0.00048 0.00082 -2.33311 D136 -2.40857 -0.00006 0.00177 -0.00251 -0.00074 -2.40931 D137 1.76936 -0.00010 0.00268 -0.00236 0.00032 1.76969 D138 -0.31860 -0.00010 0.00147 -0.00206 -0.00059 -0.31919 D139 -0.26431 -0.00005 0.00139 -0.00019 0.00120 -0.26311 D140 -2.36956 -0.00010 0.00230 -0.00003 0.00227 -2.36730 D141 1.82566 -0.00009 0.00108 0.00027 0.00135 1.82701 D142 -0.64193 0.00009 -0.00268 -0.01256 -0.01524 -0.65717 D143 -2.58359 -0.00000 -0.00359 -0.01040 -0.01399 -2.59758 D144 1.55654 -0.00006 -0.00248 -0.01169 -0.01416 1.54238 D145 2.64470 0.00013 0.02110 -0.00511 0.01594 2.66064 D146 0.57546 0.00085 0.01740 0.00281 0.02015 0.59561 D147 -1.53171 0.00045 0.01849 0.00455 0.02305 -1.50866 D148 -1.54294 0.00007 0.02650 -0.00688 0.01960 -1.52333 D149 2.67101 0.00078 0.02280 0.00104 0.02381 2.69482 D150 0.56384 0.00038 0.02388 0.00278 0.02671 0.59055 D151 0.60079 -0.00017 0.02145 -0.00641 0.01505 0.61583 D152 -1.46845 0.00054 0.01776 0.00151 0.01925 -1.44920 D153 2.70756 0.00015 0.01884 0.00325 0.02216 2.72972 D154 -1.54883 -0.00016 0.05289 0.13416 0.18693 -1.36190 D155 2.75769 0.00096 0.05350 0.13809 0.19173 2.94942 D156 0.63737 0.00033 0.05619 0.13773 0.19390 0.83127 D157 -1.01571 0.00001 -0.00302 -0.00290 -0.00592 -1.02163 D158 2.18971 0.00002 -0.00348 -0.00471 -0.00818 2.18152 D159 1.06752 0.00005 -0.00348 -0.00297 -0.00646 1.06106 D160 -2.01025 0.00006 -0.00394 -0.00478 -0.00872 -2.01897 D161 -3.13424 0.00001 -0.00300 -0.00268 -0.00568 -3.13992 D162 0.07118 0.00002 -0.00346 -0.00449 -0.00794 0.06323 D163 -0.20166 -0.00004 0.00098 -0.00372 -0.00273 -0.20439 D164 -2.38266 -0.00007 0.00202 -0.00493 -0.00291 -2.38557 D165 1.86916 -0.00002 0.00204 -0.00500 -0.00296 1.86620 D166 0.93777 -0.00041 -0.04220 -0.10142 -0.14353 0.79423 D167 -2.30092 -0.00018 -0.04179 -0.11636 -0.15805 -2.45897 D168 2.96828 -0.00021 -0.04364 -0.10507 -0.14883 2.81945 D169 -0.27041 0.00002 -0.04323 -0.12002 -0.16335 -0.43376 D170 -1.21930 -0.00033 -0.04057 -0.11144 -0.15201 -1.37130 D171 1.82520 -0.00010 -0.04016 -0.12639 -0.16652 1.65868 D172 -0.85679 -0.00084 -0.01627 -0.01442 -0.03059 -0.88738 D173 -3.00854 -0.00060 -0.01594 -0.01915 -0.03505 -3.04359 D174 1.24448 -0.00068 -0.01791 -0.01328 -0.03120 1.21328 D175 3.04087 0.00025 -0.00187 -0.01416 -0.01600 3.02487 D176 0.33627 0.00011 0.00629 0.00278 0.00905 0.34532 D177 -0.12782 0.00015 -0.00418 -0.01124 -0.01539 -0.14322 D178 -2.83242 0.00001 0.00398 0.00570 0.00965 -2.82277 D179 2.90961 -0.00007 -0.00473 -0.01342 -0.01814 2.89146 D180 0.65558 -0.00005 -0.00368 -0.01313 -0.01682 0.63876 D181 -1.17999 -0.00015 -0.00462 -0.01381 -0.01842 -1.19841 D182 0.10049 -0.00013 -0.00719 -0.00847 -0.01566 0.08482 D183 -2.15606 -0.00114 -0.00915 -0.01179 -0.02094 -2.17700 D184 2.29967 0.00098 -0.00575 -0.00642 -0.01217 2.28750 D185 3.01691 -0.00037 -0.00658 -0.03991 -0.04649 2.97042 D186 0.82895 -0.00061 -0.00572 -0.03733 -0.04305 0.78590 D187 -1.39663 -0.00035 -0.00605 -0.03992 -0.04596 -1.44260 D188 2.23290 0.00012 -0.00160 -0.02901 -0.03060 2.20231 D189 -0.03495 -0.00061 -0.00291 -0.03026 -0.03318 -0.06813 D190 -2.28044 0.00024 -0.00205 -0.03100 -0.03305 -2.31349 D191 -1.80695 0.00026 0.00934 0.01761 0.02695 -1.77999 D192 0.36899 0.00022 0.00902 0.01619 0.02521 0.39420 D193 2.64151 -0.00021 0.00868 0.01959 0.02827 2.66978 D194 2.86173 -0.00046 0.01271 0.02027 0.03299 2.89472 D195 -1.22453 0.00003 0.01402 0.01883 0.03286 -1.19167 D196 1.00700 -0.00113 0.01365 0.01848 0.03212 1.03912 Item Value Threshold Converged? Maximum Force 0.002362 0.002500 YES RMS Force 0.000456 0.001667 YES Maximum Displacement 1.711077 0.010000 NO RMS Displacement 0.320877 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H28N7O14P2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.008681 -4.737657 1.006547 2 6 0 -0.927863 -4.213015 2.296113 3 6 0 -1.617468 -3.993877 0.011862 4 6 0 -2.058131 -2.237205 1.537274 5 6 0 5.987451 -2.455780 0.575893 6 6 0 4.014047 0.513266 -1.920970 7 6 0 0.812720 3.103057 0.188492 8 6 0 -5.142885 0.631621 -0.981212 9 6 0 -1.469065 -2.952063 2.571738 10 6 0 4.993282 -1.349344 -1.635156 11 6 0 5.612258 -2.616075 -1.696534 12 6 0 4.956577 -0.751355 -0.373050 13 6 0 2.228221 2.920554 0.683903 14 6 0 -4.069485 -0.327512 -1.444819 15 6 0 3.289112 3.662929 -0.139701 16 6 0 -4.499456 -1.515233 -2.353035 17 6 0 4.559744 2.857521 0.235338 18 6 0 -3.576028 -2.680448 -1.828754 19 6 0 4.013138 1.426277 0.464442 20 6 0 -2.674715 -1.943593 -0.823565 21 6 0 -1.320920 -2.428228 3.987455 22 7 0 5.700084 -3.328908 -2.850996 23 7 0 -2.048596 -1.322355 4.323067 24 7 0 6.105122 -3.151577 -0.565886 25 7 0 5.431549 -1.254474 0.769903 26 7 0 4.398849 -0.540888 -2.592851 27 7 0 4.324128 0.467190 -0.569379 28 7 0 -2.135464 -2.773275 0.296749 29 8 0 3.362763 5.021772 0.259288 30 8 0 -4.326739 -1.255266 -3.718434 31 8 0 5.057565 3.320103 1.469150 32 8 0 -2.771568 -3.262111 -2.843697 33 8 0 -1.782626 0.872035 1.999183 34 8 0 -4.483841 4.103239 0.140024 35 8 0 -0.551757 -2.987405 4.750009 36 8 0 -1.207422 0.687829 -0.504847 37 8 0 -3.493890 2.944767 -1.990451 38 8 0 2.585147 1.549754 0.559862 39 8 0 -3.504452 -0.973432 -0.278928 40 8 0 -0.073928 2.426166 1.125987 41 8 0 -4.594451 1.584976 -0.046395 42 8 0 -2.451927 2.798240 0.449445 43 15 0 -1.339315 1.607466 0.640032 44 15 0 -3.749581 2.858457 -0.540313 45 1 0 -0.596346 -5.710863 0.764010 46 1 0 -0.440007 -4.748235 3.105185 47 1 0 -1.705260 -4.314338 -1.020839 48 1 0 -2.447698 -1.232040 1.629135 49 1 0 6.398644 -2.938193 1.460532 50 1 0 3.489531 1.358812 -2.347217 51 1 0 0.538848 4.161078 0.169072 52 1 0 0.695506 2.658491 -0.804231 53 1 0 -5.928997 0.112977 -0.427251 54 1 0 -5.576306 1.137533 -1.848664 55 1 0 2.301415 3.256605 1.728379 56 1 0 -3.277046 0.227040 -1.959644 57 1 0 3.070575 3.569685 -1.212673 58 1 0 -5.552941 -1.777065 -2.192795 59 1 0 5.328785 2.876407 -0.549969 60 1 0 -4.170314 -3.436364 -1.303189 61 1 0 4.431847 1.024525 1.391161 62 1 0 -1.798922 -1.500375 -1.318096 63 1 0 6.327928 -4.121289 -2.851140 64 1 0 5.551656 -2.844043 -3.724901 65 1 0 -2.012663 -1.057049 5.300652 66 1 0 -2.863428 -1.026501 3.804094 67 1 0 3.683744 5.555656 -0.483340 68 1 0 -3.462859 -1.624091 -3.980672 69 1 0 4.927134 4.286413 1.473859 70 1 0 -3.317420 -3.866814 -3.373380 71 1 0 -1.656888 1.423190 2.792238 72 1 0 -4.748873 4.761618 -0.525477 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0753387 0.0463082 0.0383259 724 basis functions, 1392 primitive gaussians, 724 cartesian basis functions 172 alpha electrons 172 beta electrons nuclear repulsion energy 6363.4815412233 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2936.10477705 A.U. after 16 cycles Convg = 0.9090D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010157049 RMS 0.001468541 Step number 26 out of a maximum of 413 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.29D-01 RLast= 7.07D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00103 0.00210 0.00250 0.00344 0.00664 Eigenvalues --- 0.00722 0.00869 0.00975 0.01088 0.01225 Eigenvalues --- 0.01336 0.01403 0.01657 0.01853 0.01885 Eigenvalues --- 0.01950 0.01953 0.01987 0.02033 0.02041 Eigenvalues --- 0.02056 0.02071 0.02103 0.02137 0.02186 Eigenvalues --- 0.02227 0.02275 0.02289 0.02352 0.02379 Eigenvalues --- 0.02450 0.02698 0.02858 0.02909 0.03015 Eigenvalues --- 0.03089 0.03189 0.03442 0.03782 0.03811 Eigenvalues --- 0.03878 0.03952 0.04042 0.04136 0.04207 Eigenvalues --- 0.04584 0.04657 0.04950 0.04972 0.05035 Eigenvalues --- 0.05273 0.05352 0.05426 0.05493 0.05508 Eigenvalues --- 0.05522 0.05581 0.05608 0.05641 0.05661 Eigenvalues --- 0.05839 0.05921 0.05964 0.06092 0.06224 Eigenvalues --- 0.06528 0.06681 0.07057 0.07576 0.07959 Eigenvalues --- 0.08415 0.08475 0.08841 0.09812 0.10601 Eigenvalues --- 0.11582 0.11906 0.13099 0.13438 0.13764 Eigenvalues --- 0.13986 0.14144 0.14548 0.14792 0.15327 Eigenvalues --- 0.15563 0.15852 0.15912 0.15970 0.15985 Eigenvalues --- 0.15995 0.15999 0.16000 0.16001 0.16001 Eigenvalues --- 0.16005 0.16010 0.16036 0.16051 0.16083 Eigenvalues --- 0.16182 0.16474 0.16768 0.17028 0.17463 Eigenvalues --- 0.17984 0.18166 0.18958 0.19456 0.19647 Eigenvalues --- 0.20498 0.21274 0.21672 0.21982 0.22099 Eigenvalues --- 0.22331 0.22433 0.23422 0.23544 0.23598 Eigenvalues --- 0.23715 0.24321 0.24910 0.24933 0.24974 Eigenvalues --- 0.24999 0.25000 0.25014 0.25076 0.25087 Eigenvalues --- 0.25671 0.25808 0.26524 0.27621 0.27723 Eigenvalues --- 0.28108 0.28294 0.28454 0.30096 0.31668 Eigenvalues --- 0.33049 0.33852 0.34008 0.34119 0.34184 Eigenvalues --- 0.34197 0.34221 0.34248 0.34257 0.34304 Eigenvalues --- 0.34339 0.34348 0.35024 0.36167 0.37828 Eigenvalues --- 0.38268 0.38955 0.39725 0.39808 0.40239 Eigenvalues --- 0.40494 0.41011 0.41417 0.41582 0.42041 Eigenvalues --- 0.43119 0.43251 0.43638 0.43707 0.43775 Eigenvalues --- 0.43915 0.44146 0.44519 0.44625 0.44857 Eigenvalues --- 0.45625 0.48962 0.49494 0.50191 0.50381 Eigenvalues --- 0.50992 0.51156 0.51299 0.51440 0.51532 Eigenvalues --- 0.51905 0.53038 0.53320 0.54134 0.55752 Eigenvalues --- 0.56537 0.57442 0.60949 0.61060 0.61270 Eigenvalues --- 0.62847 0.64391 0.65924 0.72475 0.76885 Eigenvalues --- 0.78529 0.87524 0.91067 0.94478 0.96011 Eigenvalues --- 0.96805 0.98976 0.99491 1.00618 1.36942 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.829 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.62125 0.37875 Cosine: 0.992 > 0.970 Length: 1.008 GDIIS step was calculated using 2 of the last 26 vectors. Maximum step size ( 0.707) exceeded in Quadratic search. -- Step size scaled by 0.604 Iteration 1 RMS(Cart)= 0.24853970 RMS(Int)= 0.00726884 Iteration 2 RMS(Cart)= 0.01336360 RMS(Int)= 0.00024813 Iteration 3 RMS(Cart)= 0.00028264 RMS(Int)= 0.00003324 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00003324 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63531 -0.00044 -0.00013 -0.00012 -0.00025 2.63507 R2 2.61386 -0.00029 0.00005 -0.00051 -0.00046 2.61340 R3 2.04926 -0.00026 0.00000 0.00008 0.00008 2.04934 R4 2.64485 -0.00024 0.00007 -0.00013 -0.00006 2.64480 R5 2.05195 -0.00026 -0.00001 0.00013 0.00013 2.05208 R6 2.56290 0.00014 -0.00016 -0.00008 -0.00024 2.56266 R7 2.05005 -0.00052 -0.00007 0.00032 0.00025 2.05029 R8 2.62402 0.00121 0.00003 0.00071 0.00074 2.62477 R9 2.55795 0.00072 0.00016 -0.00002 0.00014 2.55809 R10 2.04454 -0.00070 -0.00009 0.00036 0.00027 2.04481 R11 2.53649 0.00012 -0.00000 0.00004 0.00004 2.53652 R12 2.52814 -0.00002 -0.00001 -0.00007 -0.00009 2.52806 R13 2.05658 -0.00034 -0.00000 0.00010 0.00010 2.05668 R14 2.47167 0.00037 0.00003 -0.00011 -0.00008 2.47159 R15 2.62194 -0.00037 -0.00003 0.00006 0.00004 2.62197 R16 2.04558 -0.00023 -0.00001 0.00012 0.00011 2.04569 R17 2.85492 0.00028 0.00003 -0.00070 -0.00068 2.85424 R18 2.75357 0.00041 -0.00019 0.00145 0.00125 2.75483 R19 2.06559 0.00002 0.00018 -0.00074 -0.00056 2.06504 R20 2.06739 -0.00012 0.00002 -0.00026 -0.00024 2.06715 R21 2.85783 0.00123 -0.00026 -0.00127 -0.00153 2.85630 R22 2.72773 0.00285 -0.00014 0.00032 0.00018 2.72790 R23 2.06477 -0.00005 0.00011 -0.00056 -0.00045 2.06432 R24 2.06688 -0.00005 0.00006 -0.00013 -0.00008 2.06680 R25 2.86629 0.00065 0.00018 0.00011 0.00029 2.86658 R26 2.66680 0.00012 0.00004 -0.00016 -0.00012 2.66667 R27 2.64011 0.00008 -0.00005 0.00021 0.00016 2.64027 R28 2.62130 -0.00056 -0.00005 0.00033 0.00027 2.62157 R29 2.56935 -0.00050 -0.00035 0.00133 0.00098 2.57034 R30 2.54099 0.00028 0.00004 -0.00012 -0.00008 2.54091 R31 2.52480 0.00022 0.00002 -0.00010 -0.00008 2.52471 R32 2.62079 -0.00044 0.00000 -0.00007 -0.00007 2.62072 R33 2.89993 0.00009 0.00012 -0.00091 -0.00079 2.89914 R34 2.68705 0.00025 -0.00004 0.00055 0.00051 2.68756 R35 2.07803 -0.00018 -0.00001 0.00000 -0.00000 2.07802 R36 2.93998 -0.00047 -0.00091 0.00169 0.00071 2.94068 R37 2.73572 0.00275 0.00058 -0.00013 0.00046 2.73618 R38 2.07055 0.00027 -0.00031 0.00112 0.00080 2.07135 R39 2.92989 -0.00071 -0.00048 0.00191 0.00143 2.93133 R40 2.67986 0.00060 0.00017 -0.00080 -0.00063 2.67924 R41 2.07674 -0.00003 -0.00001 0.00006 0.00005 2.07679 R42 2.97913 -0.00028 -0.00100 0.00246 0.00142 2.98055 R43 2.64678 0.00069 -0.00037 -0.00087 -0.00124 2.64555 R44 2.07359 -0.00101 0.00071 -0.00374 -0.00303 2.07056 R45 2.92738 -0.00018 -0.00005 -0.00009 -0.00015 2.92724 R46 2.66183 0.00101 0.00028 -0.00128 -0.00101 2.66082 R47 2.07740 -0.00010 -0.00008 0.00019 0.00011 2.07751 R48 2.90657 -0.00019 0.00174 -0.00636 -0.00457 2.90200 R49 2.68288 -0.00149 -0.00072 0.00246 0.00174 2.68462 R50 2.07078 0.00068 0.00005 -0.00008 -0.00003 2.07075 R51 2.72890 0.00022 0.00001 -0.00012 -0.00011 2.72879 R52 2.71458 0.00062 0.00019 -0.00054 -0.00036 2.71422 R53 2.06623 -0.00009 -0.00002 0.00012 0.00010 2.06633 R54 2.82466 0.00139 0.00048 -0.00113 -0.00065 2.82402 R55 2.62278 0.00397 0.00010 0.00212 0.00227 2.62505 R56 2.07699 -0.00043 -0.00020 0.00063 0.00043 2.07742 R57 2.58078 -0.00158 -0.00045 0.00137 0.00092 2.58170 R58 2.30343 0.00005 0.00003 -0.00011 -0.00007 2.30336 R59 1.91045 -0.00029 -0.00011 0.00050 0.00039 1.91084 R60 1.90931 -0.00037 -0.00012 0.00050 0.00038 1.90969 R61 1.91539 -0.00049 -0.00004 0.00021 0.00017 1.91556 R62 1.90929 -0.00051 -0.00008 0.00031 0.00022 1.90952 R63 1.83173 0.00025 0.00003 -0.00047 -0.00045 1.83128 R64 1.84293 -0.00097 -0.00031 0.00060 0.00028 1.84322 R65 1.84264 0.00000 -0.00004 -0.00019 -0.00022 1.84242 R66 1.83623 0.00045 -0.00018 0.00063 0.00044 1.83667 R67 3.03810 0.00186 -0.00055 0.00161 0.00106 3.03916 R68 1.84044 -0.00057 -0.00007 0.00025 0.00018 1.84062 R69 3.01853 0.00317 0.00074 -0.00270 -0.00195 3.01657 R70 1.83858 -0.00060 -0.00001 0.00012 0.00011 1.83868 R71 2.78623 0.00014 0.00001 0.00059 0.00060 2.78683 R72 2.78741 -0.00099 -0.00006 0.00047 0.00041 2.78782 R73 2.99247 0.00148 0.00072 -0.00316 -0.00244 2.99003 R74 3.03506 0.00419 0.00064 -0.00283 -0.00219 3.03287 R75 3.10063 -0.00446 -0.00029 0.00357 0.00328 3.10391 R76 3.08619 0.00224 -0.00071 0.00317 0.00246 3.08865 A1 2.08082 0.00012 -0.00007 -0.00016 -0.00023 2.08059 A2 2.12047 -0.00016 0.00003 0.00014 0.00016 2.12063 A3 2.08185 0.00004 0.00003 0.00008 0.00011 2.08195 A4 2.09282 0.00003 -0.00006 0.00050 0.00044 2.09326 A5 2.12895 -0.00023 -0.00002 0.00024 0.00020 2.12915 A6 2.06131 0.00021 0.00009 -0.00064 -0.00056 2.06074 A7 2.09555 0.00066 0.00039 -0.00069 -0.00030 2.09524 A8 2.16679 -0.00073 -0.00057 0.00142 0.00085 2.16764 A9 2.02074 0.00007 0.00019 -0.00080 -0.00061 2.02013 A10 2.09798 -0.00005 0.00029 -0.00176 -0.00149 2.09648 A11 2.17461 -0.00028 -0.00021 0.00201 0.00177 2.17638 A12 2.00995 0.00035 -0.00009 0.00020 0.00008 2.01004 A13 2.24627 -0.00004 0.00004 0.00008 0.00012 2.24638 A14 2.01369 -0.00000 -0.00004 0.00002 -0.00002 2.01367 A15 2.02323 0.00004 0.00000 -0.00010 -0.00010 2.02313 A16 1.99094 -0.00008 -0.00002 0.00000 -0.00002 1.99092 A17 2.17710 -0.00022 -0.00008 0.00033 0.00025 2.17735 A18 2.11510 0.00030 0.00010 -0.00034 -0.00024 2.11486 A19 1.87866 0.00016 0.00031 -0.00124 -0.00093 1.87773 A20 1.93640 0.00006 -0.00066 0.00321 0.00255 1.93895 A21 1.92715 -0.00030 0.00003 -0.00075 -0.00072 1.92642 A22 1.88453 -0.00010 0.00062 -0.00223 -0.00161 1.88292 A23 1.90694 0.00011 -0.00017 -0.00002 -0.00019 1.90675 A24 1.92876 0.00009 -0.00010 0.00091 0.00081 1.92957 A25 1.92596 0.01016 0.00028 0.00170 0.00197 1.92793 A26 1.94447 -0.00331 -0.00007 0.00200 0.00193 1.94640 A27 1.90868 -0.00135 -0.00038 -0.00483 -0.00522 1.90347 A28 1.83229 -0.00064 0.00054 0.00288 0.00341 1.83570 A29 1.93767 -0.00582 -0.00038 -0.00155 -0.00194 1.93573 A30 1.91406 0.00089 0.00005 0.00013 0.00018 1.91424 A31 2.07276 -0.00001 -0.00006 0.00020 0.00013 2.07289 A32 2.04563 -0.00122 -0.00012 -0.00259 -0.00273 2.04290 A33 2.16396 0.00125 0.00015 0.00287 0.00299 2.16695 A34 2.02086 0.00015 0.00001 -0.00005 -0.00004 2.02082 A35 2.32005 -0.00011 -0.00004 0.00015 0.00011 2.32016 A36 1.94227 -0.00004 0.00003 -0.00010 -0.00007 1.94220 A37 2.13633 0.00025 0.00001 0.00007 0.00008 2.13641 A38 2.07336 -0.00017 -0.00001 0.00001 -0.00000 2.07336 A39 2.07316 -0.00008 0.00002 -0.00015 -0.00014 2.07302 A40 2.21716 -0.00012 0.00001 0.00007 0.00008 2.21724 A41 1.83400 0.00008 -0.00001 -0.00003 -0.00004 1.83396 A42 2.23202 0.00004 -0.00000 -0.00004 -0.00004 2.23198 A43 1.99687 0.00018 -0.00058 0.00302 0.00245 1.99932 A44 1.89974 -0.00008 0.00065 -0.00190 -0.00125 1.89849 A45 1.91444 -0.00008 -0.00007 -0.00052 -0.00059 1.91384 A46 1.81937 -0.00004 0.00001 -0.00045 -0.00044 1.81893 A47 1.89222 0.00000 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D152 -1.44920 -0.00081 -0.00441 -0.01366 -0.01808 -1.46728 D153 2.72972 0.00043 -0.00507 -0.01048 -0.01552 2.71420 D154 -1.36190 0.00011 -0.04277 0.20332 0.16047 -1.20143 D155 2.94942 0.00058 -0.04386 0.20614 0.16237 3.11180 D156 0.83127 0.00005 -0.04436 0.20768 0.16332 0.99458 D157 -1.02163 0.00009 0.00135 -0.00117 0.00019 -1.02144 D158 2.18152 0.00013 0.00187 -0.00263 -0.00075 2.18077 D159 1.06106 0.00017 0.00148 -0.00189 -0.00042 1.06064 D160 -2.01897 0.00021 0.00200 -0.00335 -0.00136 -2.02033 D161 -3.13992 0.00002 0.00130 -0.00156 -0.00026 -3.14019 D162 0.06323 0.00006 0.00182 -0.00302 -0.00120 0.06203 D163 -0.20439 0.00004 0.00062 -0.00802 -0.00739 -0.21179 D164 -2.38557 -0.00008 0.00067 -0.00859 -0.00792 -2.39350 D165 1.86620 0.00005 0.00068 -0.00851 -0.00784 1.85836 D166 0.79423 0.00079 0.03284 -0.13686 -0.10401 0.69022 D167 -2.45897 0.00169 0.03616 -0.13573 -0.09956 -2.55853 D168 2.81945 0.00034 0.03405 -0.13261 -0.09858 2.72087 D169 -0.43376 0.00124 0.03737 -0.13148 -0.09413 -0.52789 D170 -1.37130 0.00131 0.03478 -0.13474 -0.09995 -1.47125 D171 1.65868 0.00221 0.03810 -0.13360 -0.09550 1.56318 D172 -0.88738 0.00019 0.00700 -0.01265 -0.00553 -0.89291 D173 -3.04359 0.00453 0.00802 -0.01152 -0.00347 -3.04706 D174 1.21328 0.00091 0.00714 -0.01268 -0.00550 1.20778 D175 3.02487 -0.00059 0.00366 -0.01916 -0.01550 3.00937 D176 0.34532 -0.00033 -0.00207 0.00059 -0.00148 0.34384 D177 -0.14322 0.00004 0.00352 -0.01037 -0.00685 -0.15007 D178 -2.82277 0.00030 -0.00221 0.00938 0.00717 -2.81560 D179 2.89146 -0.00116 0.00415 -0.02295 -0.01880 2.87266 D180 0.63876 -0.00020 0.00385 -0.02306 -0.01922 0.61954 D181 -1.19841 -0.00006 0.00421 -0.02399 -0.01977 -1.21818 D182 0.08482 -0.00007 0.00358 -0.01432 -0.01073 0.07409 D183 -2.17700 0.00395 0.00479 -0.01771 -0.01292 -2.18992 D184 2.28750 -0.00418 0.00278 -0.01139 -0.00860 2.27890 D185 2.97042 0.00008 0.01064 -0.06461 -0.05398 2.91645 D186 0.78590 -0.00007 0.00985 -0.06355 -0.05370 0.73220 D187 -1.44260 -0.00176 0.01052 -0.06623 -0.05572 -1.49831 D188 2.20231 -0.00265 0.00700 -0.04802 -0.04101 2.16130 D189 -0.06813 -0.00036 0.00759 -0.04992 -0.04233 -0.11046 D190 -2.31349 -0.00419 0.00756 -0.04937 -0.04182 -2.35531 D191 -1.77999 -0.00219 -0.00617 0.00898 0.00282 -1.77718 D192 0.39420 -0.00103 -0.00577 0.00736 0.00160 0.39580 D193 2.66978 -0.00052 -0.00647 0.01035 0.00389 2.67367 D194 2.89472 0.00050 -0.00755 0.01028 0.00273 2.89745 D195 -1.19167 -0.00243 -0.00752 0.00845 0.00094 -1.19073 D196 1.03912 0.00086 -0.00735 0.00499 -0.00236 1.03676 Item Value Threshold Converged? Maximum Force 0.010157 0.002500 NO RMS Force 0.001469 0.001667 YES Maximum Displacement 0.820526 0.010000 NO RMS Displacement 0.250823 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H28N7O14P2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.432599 -4.780914 0.779538 2 6 0 -0.238814 -4.291438 2.070762 3 6 0 -1.186549 -4.043982 -0.115470 4 6 0 -1.542941 -2.356933 1.508567 5 6 0 5.799361 -2.191885 0.570703 6 6 0 3.674358 0.603358 -2.001079 7 6 0 0.583188 3.324560 0.128548 8 6 0 -5.174183 0.252464 -0.643376 9 6 0 -0.812487 -3.072127 2.448867 10 6 0 4.678555 -1.234603 -1.649257 11 6 0 5.299454 -2.501746 -1.661855 12 6 0 4.709906 -0.554559 -0.429159 13 6 0 2.027712 3.175180 0.543683 14 6 0 -4.039146 -0.572771 -1.204877 15 6 0 3.033069 3.866221 -0.386568 16 6 0 -4.401228 -1.761683 -2.141342 17 6 0 4.327881 3.086489 -0.037748 18 6 0 -3.292650 -2.817934 -1.763098 19 6 0 3.803173 1.672297 0.314713 20 6 0 -2.435492 -2.034135 -0.758492 21 6 0 -0.554419 -2.598549 3.866680 22 7 0 5.324332 -3.290338 -2.769803 23 7 0 -1.300352 -1.548113 4.321216 24 7 0 5.856875 -2.961144 -0.527762 25 7 0 5.249905 -0.980837 0.716109 26 7 0 4.027111 -0.491767 -2.623088 27 7 0 4.060420 0.647060 -0.669099 28 7 0 -1.729858 -2.861639 0.266478 29 8 0 3.122812 5.246908 -0.077085 30 8 0 -4.406645 -1.443954 -3.504762 31 8 0 4.893433 3.624337 1.134202 32 8 0 -2.474352 -3.204934 -2.858010 33 8 0 -1.738784 0.979035 2.144392 34 8 0 -4.847228 3.812131 0.274533 35 8 0 0.306298 -3.151292 4.529495 36 8 0 -1.265300 0.747897 -0.377676 37 8 0 -3.818142 2.655904 -1.835329 38 8 0 2.382156 1.799299 0.480694 39 8 0 -3.343909 -1.210105 -0.106268 40 8 0 -0.234863 2.652650 1.130789 41 8 0 -4.664483 1.287427 0.224309 42 8 0 -2.668571 2.765656 0.562038 43 15 0 -1.433488 1.697292 0.738199 44 15 0 -4.002142 2.622165 -0.371987 45 1 0 -0.001623 -5.723427 0.460171 46 1 0 0.357268 -4.825199 2.804923 47 1 0 -1.371334 -4.337305 -1.143562 48 1 0 -1.976121 -1.379989 1.678279 49 1 0 6.262129 -2.614240 1.460625 50 1 0 3.121400 1.417904 -2.451222 51 1 0 0.287689 4.376340 0.104383 52 1 0 0.416571 2.856299 -0.845910 53 1 0 -5.833905 -0.349190 -0.014014 54 1 0 -5.745935 0.682967 -1.470390 55 1 0 2.163492 3.572629 1.559957 56 1 0 -3.341363 0.084522 -1.736411 57 1 0 2.751719 3.706035 -1.436786 58 1 0 -5.393290 -2.164453 -1.908681 59 1 0 5.048455 3.056738 -0.867511 60 1 0 -3.743533 -3.685525 -1.268370 61 1 0 4.275038 1.333621 1.241152 62 1 0 -1.653502 -1.451239 -1.265679 63 1 0 5.964022 -4.073268 -2.752939 64 1 0 5.137694 -2.858065 -3.663977 65 1 0 -1.190902 -1.333062 5.305748 66 1 0 -2.174989 -1.276490 3.894266 67 1 0 3.395090 5.734445 -0.869090 68 1 0 -3.480544 -1.462729 -3.810322 69 1 0 4.773426 4.590291 1.078617 70 1 0 -3.008154 -3.724467 -3.482332 71 1 0 -1.614467 1.568573 2.909697 72 1 0 -5.205196 4.402346 -0.411186 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0754040 0.0496521 0.0396669 724 basis functions, 1392 primitive gaussians, 724 cartesian basis functions 172 alpha electrons 172 beta electrons nuclear repulsion energy 6407.1604353256 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2936.10638039 A.U. after 13 cycles Convg = 0.4930D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003902722 RMS 0.000757229 Step number 27 out of a maximum of 413 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.05D+00 RLast= 7.07D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00068 0.00222 0.00250 0.00345 0.00675 Eigenvalues --- 0.00725 0.00796 0.00949 0.01107 0.01224 Eigenvalues --- 0.01326 0.01392 0.01638 0.01852 0.01887 Eigenvalues --- 0.01948 0.01960 0.01988 0.02032 0.02040 Eigenvalues --- 0.02056 0.02089 0.02103 0.02126 0.02186 Eigenvalues --- 0.02227 0.02276 0.02311 0.02352 0.02379 Eigenvalues --- 0.02450 0.02704 0.02857 0.02913 0.03001 Eigenvalues --- 0.03086 0.03186 0.03453 0.03792 0.03854 Eigenvalues --- 0.03931 0.03952 0.04070 0.04158 0.04202 Eigenvalues --- 0.04590 0.04663 0.04943 0.04978 0.05034 Eigenvalues --- 0.05257 0.05352 0.05423 0.05497 0.05507 Eigenvalues --- 0.05532 0.05589 0.05607 0.05630 0.05673 Eigenvalues --- 0.05790 0.05924 0.05973 0.06096 0.06236 Eigenvalues --- 0.06603 0.06960 0.07068 0.07541 0.08012 Eigenvalues --- 0.08396 0.08448 0.08816 0.09802 0.10737 Eigenvalues --- 0.11588 0.11908 0.13082 0.13428 0.13759 Eigenvalues --- 0.13970 0.14134 0.14553 0.14789 0.15339 Eigenvalues --- 0.15554 0.15848 0.15906 0.15963 0.15989 Eigenvalues --- 0.15997 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16005 0.16012 0.16032 0.16053 0.16113 Eigenvalues --- 0.16183 0.16489 0.16704 0.17032 0.17461 Eigenvalues --- 0.18006 0.18907 0.18957 0.19507 0.19625 Eigenvalues --- 0.20536 0.21280 0.21582 0.21997 0.22098 Eigenvalues --- 0.22329 0.22529 0.23421 0.23550 0.23617 Eigenvalues --- 0.23722 0.24272 0.24903 0.24946 0.24981 Eigenvalues --- 0.24999 0.25006 0.25015 0.25083 0.25146 Eigenvalues --- 0.25686 0.25809 0.26573 0.27636 0.27712 Eigenvalues --- 0.28091 0.28290 0.28460 0.29932 0.31112 Eigenvalues --- 0.33850 0.33999 0.34073 0.34176 0.34186 Eigenvalues --- 0.34216 0.34231 0.34248 0.34281 0.34336 Eigenvalues --- 0.34342 0.34950 0.36006 0.37620 0.38042 Eigenvalues --- 0.38319 0.38962 0.39677 0.39788 0.40273 Eigenvalues --- 0.40842 0.41184 0.41466 0.41597 0.42483 Eigenvalues --- 0.43229 0.43315 0.43653 0.43711 0.43794 Eigenvalues --- 0.43922 0.44197 0.44609 0.44695 0.45344 Eigenvalues --- 0.47819 0.49107 0.49523 0.50193 0.50383 Eigenvalues --- 0.50992 0.51207 0.51318 0.51414 0.51502 Eigenvalues --- 0.51919 0.53094 0.53537 0.55503 0.55990 Eigenvalues --- 0.56606 0.58963 0.60951 0.61072 0.61271 Eigenvalues --- 0.63009 0.64535 0.67556 0.72375 0.76885 Eigenvalues --- 0.78581 0.85885 0.91458 0.94466 0.96275 Eigenvalues --- 0.96623 0.98965 0.99591 1.00576 1.45234 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.36866 -0.52625 0.25939 -0.10181 Cosine: 0.989 > 0.710 Length: 0.989 GDIIS step was calculated using 4 of the last 27 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.754 Iteration 1 RMS(Cart)= 0.31910626 RMS(Int)= 0.02033449 Iteration 2 RMS(Cart)= 0.02366456 RMS(Int)= 0.00235121 Iteration 3 RMS(Cart)= 0.00238303 RMS(Int)= 0.00009979 Iteration 4 RMS(Cart)= 0.00003529 RMS(Int)= 0.00009333 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009333 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63507 -0.00019 -0.00006 -0.00042 -0.00048 2.63459 R2 2.61340 0.00056 -0.00019 0.00052 0.00033 2.61372 R3 2.04934 -0.00030 -0.00001 -0.00030 -0.00031 2.04903 R4 2.64480 0.00018 -0.00004 0.00018 0.00013 2.64493 R5 2.05208 -0.00034 0.00000 -0.00032 -0.00032 2.05176 R6 2.56266 0.00015 -0.00011 0.00021 0.00010 2.56276 R7 2.05029 -0.00084 0.00002 -0.00107 -0.00105 2.04925 R8 2.62477 -0.00028 0.00032 -0.00062 -0.00030 2.62446 R9 2.55809 0.00069 0.00009 0.00050 0.00059 2.55867 R10 2.04481 0.00034 -0.00006 0.00082 0.00076 2.04557 R11 2.53652 0.00031 0.00001 0.00051 0.00052 2.53704 R12 2.52806 0.00000 -0.00003 -0.00010 -0.00012 2.52793 R13 2.05668 -0.00039 -0.00002 -0.00037 -0.00039 2.05629 R14 2.47159 0.00051 0.00001 0.00053 0.00054 2.47213 R15 2.62197 -0.00050 -0.00003 -0.00049 -0.00052 2.62146 R16 2.04569 -0.00029 -0.00000 -0.00025 -0.00025 2.04544 R17 2.85424 0.00083 -0.00011 0.00157 0.00146 2.85570 R18 2.75483 -0.00015 0.00023 0.00045 0.00068 2.75550 R19 2.06504 -0.00004 -0.00010 -0.00085 -0.00095 2.06409 R20 2.06715 -0.00002 -0.00006 -0.00010 -0.00016 2.06699 R21 2.85630 0.00074 -0.00034 -0.00071 -0.00105 2.85525 R22 2.72790 0.00189 0.00006 0.00189 0.00195 2.72985 R23 2.06432 -0.00012 -0.00008 -0.00061 -0.00069 2.06363 R24 2.06680 0.00016 -0.00003 0.00026 0.00023 2.06703 R25 2.86658 0.00037 0.00009 0.00073 0.00083 2.86741 R26 2.66667 0.00001 -0.00002 -0.00026 -0.00028 2.66639 R27 2.64027 0.00023 0.00004 0.00055 0.00059 2.64086 R28 2.62157 -0.00066 0.00002 -0.00039 -0.00037 2.62120 R29 2.57034 0.00010 0.00011 0.00159 0.00170 2.57203 R30 2.54091 0.00021 -0.00001 0.00010 0.00009 2.54101 R31 2.52471 0.00023 -0.00002 0.00013 0.00011 2.52482 R32 2.62072 -0.00047 -0.00004 -0.00055 -0.00059 2.62013 R33 2.89914 0.00023 -0.00017 0.00061 0.00043 2.89957 R34 2.68756 0.00015 0.00015 0.00122 0.00137 2.68894 R35 2.07802 -0.00023 -0.00002 -0.00033 -0.00035 2.07767 R36 2.94068 -0.00119 -0.00001 -0.00310 -0.00322 2.93747 R37 2.73618 0.00051 0.00039 -0.00224 -0.00183 2.73436 R38 2.07135 0.00020 0.00009 0.00204 0.00214 2.07349 R39 2.93133 -0.00077 0.00024 0.00012 0.00034 2.93167 R40 2.67924 0.00074 -0.00006 0.00043 0.00036 2.67960 R41 2.07679 -0.00007 0.00001 -0.00019 -0.00018 2.07661 R42 2.98055 0.00060 0.00031 0.00315 0.00340 2.98395 R43 2.64555 0.00166 -0.00050 -0.00022 -0.00072 2.64483 R44 2.07056 -0.00089 -0.00068 -0.00485 -0.00553 2.06503 R45 2.92724 0.00005 -0.00015 -0.00111 -0.00126 2.92598 R46 2.66082 0.00138 -0.00013 0.00074 0.00061 2.66144 R47 2.07751 -0.00007 0.00001 0.00001 0.00002 2.07753 R48 2.90200 0.00132 -0.00115 -0.00204 -0.00311 2.89889 R49 2.68462 -0.00368 0.00041 -0.00489 -0.00448 2.68014 R50 2.07075 0.00126 -0.00008 0.00204 0.00196 2.07271 R51 2.72879 0.00046 -0.00002 0.00066 0.00064 2.72943 R52 2.71422 0.00054 -0.00007 -0.00065 -0.00070 2.71352 R53 2.06633 -0.00013 0.00001 -0.00007 -0.00005 2.06628 R54 2.82402 0.00027 -0.00003 -0.00118 -0.00121 2.82281 R55 2.62505 0.00333 0.00070 0.00934 0.01012 2.63517 R56 2.07742 -0.00069 0.00006 -0.00108 -0.00102 2.07640 R57 2.58170 -0.00261 0.00004 -0.00161 -0.00156 2.58014 R58 2.30336 0.00042 0.00001 0.00036 0.00037 2.30373 R59 1.91084 -0.00022 0.00004 0.00034 0.00038 1.91121 R60 1.90969 -0.00030 0.00003 0.00026 0.00029 1.90999 R61 1.91556 -0.00066 -0.00001 -0.00048 -0.00049 1.91507 R62 1.90952 -0.00051 0.00001 -0.00018 -0.00017 1.90935 R63 1.83128 0.00050 -0.00009 0.00022 0.00012 1.83140 R64 1.84322 -0.00166 0.00007 -0.00187 -0.00180 1.84142 R65 1.84242 0.00009 -0.00004 -0.00005 -0.00010 1.84232 R66 1.83667 0.00065 -0.00002 0.00088 0.00085 1.83752 R67 3.03916 0.00138 0.00011 0.00209 0.00220 3.04136 R68 1.84062 -0.00074 -0.00001 -0.00022 -0.00022 1.84039 R69 3.01657 0.00390 -0.00031 0.00059 0.00028 3.01685 R70 1.83868 -0.00061 -0.00002 -0.00024 -0.00026 1.83842 R71 2.78683 0.00027 0.00021 0.00083 0.00104 2.78787 R72 2.78782 -0.00049 0.00006 0.00042 0.00048 2.78830 R73 2.99003 0.00254 -0.00041 -0.00037 -0.00078 2.98925 R74 3.03287 0.00289 -0.00042 -0.00031 -0.00072 3.03215 R75 3.10391 -0.00366 0.00050 0.00005 0.00055 3.10445 R76 3.08865 0.00144 0.00045 0.00288 0.00333 3.09198 A1 2.08059 0.00022 -0.00010 0.00017 0.00006 2.08065 A2 2.12063 -0.00023 0.00006 -0.00060 -0.00054 2.12009 A3 2.08195 0.00001 0.00006 0.00042 0.00048 2.08243 A4 2.09326 0.00006 0.00007 0.00051 0.00058 2.09384 A5 2.12915 -0.00012 0.00001 -0.00002 -0.00002 2.12913 A6 2.06074 0.00006 -0.00005 -0.00054 -0.00059 2.06015 A7 2.09524 -0.00011 0.00012 -0.00083 -0.00071 2.09453 A8 2.16764 -0.00082 0.00010 -0.00262 -0.00254 2.16510 A9 2.02013 0.00092 -0.00023 0.00326 0.00301 2.02314 A10 2.09648 0.00054 -0.00037 -0.00001 -0.00037 2.09611 A11 2.17638 -0.00043 0.00047 -0.00003 0.00042 2.17680 A12 2.01004 -0.00010 -0.00002 0.00012 0.00008 2.01011 A13 2.24638 -0.00019 0.00005 -0.00059 -0.00055 2.24583 A14 2.01367 0.00008 -0.00002 0.00027 0.00025 2.01392 A15 2.02313 0.00012 -0.00002 0.00032 0.00029 2.02343 A16 1.99092 0.00003 -0.00000 0.00021 0.00021 1.99113 A17 2.17735 -0.00029 -0.00002 -0.00090 -0.00092 2.17643 A18 2.11486 0.00026 0.00002 0.00066 0.00068 2.11554 A19 1.87773 0.00043 -0.00012 -0.00034 -0.00045 1.87728 A20 1.93895 0.00013 0.00042 0.00401 0.00443 1.94338 A21 1.92642 -0.00033 -0.00018 -0.00158 -0.00176 1.92467 A22 1.88292 -0.00033 -0.00025 -0.00295 -0.00319 1.87973 A23 1.90675 0.00014 -0.00008 0.00122 0.00114 1.90789 A24 1.92957 -0.00002 0.00018 -0.00042 -0.00024 1.92933 A25 1.92793 0.00303 0.00060 0.00105 0.00165 1.92958 A26 1.94640 -0.00095 0.00066 -0.00044 0.00021 1.94661 A27 1.90347 -0.00037 -0.00154 -0.00243 -0.00397 1.89950 A28 1.83570 -0.00081 0.00089 0.00092 0.00181 1.83751 A29 1.93573 -0.00117 -0.00060 0.00114 0.00054 1.93627 A30 1.91424 0.00023 0.00008 -0.00009 -0.00001 1.91423 A31 2.07289 -0.00024 0.00007 -0.00032 -0.00026 2.07263 A32 2.04290 0.00023 -0.00079 -0.00084 -0.00165 2.04125 A33 2.16695 0.00001 0.00081 0.00138 0.00216 2.16911 A34 2.02082 0.00021 0.00001 0.00046 0.00047 2.02129 A35 2.32016 -0.00016 -0.00000 -0.00031 -0.00032 2.31984 A36 1.94220 -0.00004 -0.00001 -0.00014 -0.00015 1.94205 A37 2.13641 0.00024 0.00003 0.00059 0.00061 2.13702 A38 2.07336 -0.00013 -0.00001 -0.00024 -0.00025 2.07311 A39 2.07302 -0.00011 -0.00003 -0.00046 -0.00050 2.07252 A40 2.21724 -0.00025 -0.00000 -0.00071 -0.00071 2.21653 A41 1.83396 0.00011 -0.00001 0.00015 0.00014 1.83409 A42 2.23198 0.00014 0.00002 0.00055 0.00056 2.23255 A43 1.99932 0.00033 0.00039 0.00212 0.00254 2.00186 A44 1.89849 -0.00038 -0.00012 -0.00832 -0.00843 1.89006 A45 1.91384 0.00018 -0.00022 0.00304 0.00280 1.91664 A46 1.81893 -0.00012 0.00011 0.00211 0.00218 1.82111 A47 1.89301 -0.00019 0.00016 0.00054 0.00069 1.89370 A48 1.93887 0.00017 -0.00033 0.00042 0.00010 1.93898 A49 2.05552 -0.00087 -0.00054 -0.00157 -0.00176 2.05375 A50 1.89550 0.00138 0.00188 0.01074 0.01280 1.90830 A51 1.90794 -0.00021 -0.00146 -0.00934 -0.01091 1.89703 A52 1.80496 -0.00048 -0.00108 -0.00946 -0.01103 1.79393 A53 1.89067 0.00047 0.00055 0.01030 0.01081 1.90148 A54 1.90310 -0.00028 0.00084 -0.00044 0.00059 1.90369 A55 1.75609 0.00044 -0.00002 0.00497 0.00487 1.76096 A56 1.92599 0.00007 -0.00043 -0.00028 -0.00067 1.92532 A57 1.92413 -0.00017 0.00010 -0.00049 -0.00038 1.92375 A58 1.96881 -0.00020 0.00020 -0.00185 -0.00164 1.96718 A59 1.93405 -0.00018 0.00005 -0.00163 -0.00156 1.93249 A60 1.94630 0.00007 0.00009 -0.00028 -0.00021 1.94610 A61 1.77602 0.00189 -0.00100 0.00105 -0.00081 1.77521 A62 1.99718 -0.00077 0.00474 0.02456 0.02961 2.02679 A63 1.94307 -0.00088 0.00056 -0.00179 -0.00095 1.94213 A64 1.96954 -0.00029 -0.00054 0.00013 -0.00042 1.96912 A65 1.91696 -0.00038 0.00053 0.00240 0.00311 1.92007 A66 1.86160 0.00040 -0.00408 -0.02501 -0.02923 1.83237 A67 1.80013 -0.00011 0.00040 0.00329 0.00364 1.80377 A68 1.90755 -0.00002 -0.00011 -0.00048 -0.00057 1.90698 A69 1.97250 0.00008 -0.00013 -0.00124 -0.00135 1.97115 A70 1.87067 0.00040 -0.00075 -0.00056 -0.00130 1.86937 A71 1.94878 0.00007 0.00006 0.00081 0.00091 1.94969 A72 1.95549 -0.00037 0.00046 -0.00146 -0.00101 1.95449 A73 1.77970 -0.00089 0.00028 -0.00086 -0.00117 1.77854 A74 1.98499 -0.00057 0.00197 -0.00036 0.00172 1.98671 A75 1.92761 0.00010 -0.00082 -0.00291 -0.00357 1.92404 A76 1.89834 0.00090 -0.00248 -0.00945 -0.01173 1.88661 A77 1.91603 0.00062 0.00090 0.01050 0.01158 1.92762 A78 1.94904 -0.00014 0.00011 0.00311 0.00313 1.95217 A79 2.01842 0.00016 0.00010 0.00219 0.00230 2.02072 A80 1.85532 0.00016 -0.00006 0.00055 0.00047 1.85578 A81 1.90644 -0.00006 0.00005 0.00001 0.00006 1.90650 A82 1.89417 -0.00023 -0.00024 -0.00428 -0.00451 1.88965 A83 1.85507 0.00003 0.00003 0.00106 0.00108 1.85615 A84 1.93523 -0.00008 0.00013 0.00042 0.00055 1.93578 A85 2.01486 0.00115 -0.00292 0.00673 0.00403 2.01889 A86 1.81822 -0.00040 0.00118 0.00549 0.00633 1.82455 A87 1.94535 -0.00027 -0.00039 -0.00433 -0.00477 1.94058 A88 1.89150 -0.00036 0.00309 0.00050 0.00364 1.89514 A89 1.84851 0.00027 0.00001 -0.00024 -0.00028 1.84824 A90 1.94686 -0.00044 -0.00090 -0.00867 -0.00945 1.93742 A91 2.04668 -0.00079 0.00026 -0.00253 -0.00227 2.04441 A92 2.07924 0.00015 -0.00019 0.00057 0.00038 2.07962 A93 2.15713 0.00064 -0.00004 0.00186 0.00181 2.15895 A94 2.03409 0.00006 -0.00097 -0.00571 -0.00696 2.02713 A95 2.05938 0.00016 -0.00088 -0.00510 -0.00627 2.05311 A96 2.05194 -0.00021 -0.00101 -0.00715 -0.00850 2.04344 A97 2.01231 0.00039 -0.00046 0.00101 0.00054 2.01285 A98 2.13970 -0.00034 -0.00047 -0.00033 -0.00081 2.13890 A99 2.03399 0.00025 -0.00008 0.00224 0.00215 2.03614 A100 2.06766 0.00013 -0.00002 0.00036 0.00034 2.06801 A101 1.94086 0.00023 -0.00003 0.00070 0.00067 1.94152 A102 1.81436 -0.00009 -0.00001 -0.00020 -0.00021 1.81414 A103 1.84327 -0.00000 0.00003 -0.00004 -0.00000 1.84326 A104 2.24829 0.00002 -0.00007 -0.00090 -0.00097 2.24732 A105 2.19042 -0.00002 0.00004 0.00072 0.00075 2.19117 A106 2.12725 -0.00047 0.00016 0.00045 0.00060 2.12785 A107 2.07007 0.00350 -0.00139 0.00789 0.00648 2.07655 A108 2.08068 -0.00299 0.00152 -0.00737 -0.00588 2.07480 A109 1.90637 -0.00006 -0.00012 -0.00037 -0.00049 1.90589 A110 1.87240 0.00272 -0.00172 0.00385 0.00213 1.87453 A111 1.85622 0.00049 -0.00022 0.00151 0.00130 1.85751 A112 1.90111 -0.00138 -0.00027 -0.00881 -0.00909 1.89202 A113 1.97410 -0.00101 -0.00063 -0.00673 -0.00735 1.96675 A114 1.94070 -0.00030 -0.00016 0.00035 0.00019 1.94089 A115 1.91477 -0.00023 -0.00011 0.00349 0.00334 1.91811 A116 1.79145 0.00033 -0.00251 -0.00541 -0.00826 1.78319 A117 2.13271 -0.00121 0.00085 0.00237 0.00322 2.13593 A118 2.11607 -0.00154 -0.00240 -0.00381 -0.00621 2.10986 A119 2.23663 0.00380 -0.00433 -0.02287 -0.02720 2.20943 A120 1.97766 0.00042 0.00011 0.00154 0.00165 1.97931 A121 1.76860 -0.00000 0.00004 0.00004 0.00008 1.76868 A122 1.81473 -0.00019 -0.00050 -0.00063 -0.00113 1.81360 A123 2.08295 -0.00084 -0.00001 -0.00284 -0.00285 2.08010 A124 2.00793 -0.00008 0.00005 -0.00273 -0.00267 2.00526 A125 1.77574 0.00079 0.00024 0.00529 0.00554 1.78127 A126 2.03837 -0.00009 -0.00041 -0.00274 -0.00316 2.03521 A127 1.82451 0.00004 0.00130 0.00807 0.00938 1.83389 A128 1.70627 0.00005 -0.00005 0.00431 0.00428 1.71054 A129 2.02532 -0.00050 -0.00036 -0.00046 -0.00084 2.02448 A130 2.05226 -0.00086 0.00056 0.00129 0.00183 2.05409 A131 1.76951 0.00168 -0.00097 -0.01000 -0.01098 1.75853 D1 0.00744 -0.00016 -0.00009 -0.00787 -0.00796 -0.00052 D2 -3.12514 0.00004 -0.00195 -0.00164 -0.00359 -3.12873 D3 -3.13948 -0.00027 0.00132 -0.00836 -0.00703 3.13668 D4 0.01113 -0.00007 -0.00054 -0.00213 -0.00266 0.00847 D5 -0.00229 0.00006 0.00139 0.00247 0.00386 0.00157 D6 3.11858 -0.00031 0.00083 -0.00842 -0.00756 3.11101 D7 -3.13868 0.00016 0.00002 0.00294 0.00296 -3.13572 D8 -0.01782 -0.00021 -0.00054 -0.00795 -0.00847 -0.02628 D9 -0.02601 0.00014 -0.00175 0.00699 0.00523 -0.02077 D10 -3.13682 0.00010 -0.00446 -0.00068 -0.00513 3.14124 D11 3.10692 -0.00005 0.00004 0.00101 0.00104 3.10796 D12 -0.00389 -0.00009 -0.00266 -0.00667 -0.00932 -0.01321 D13 0.01675 0.00006 -0.00083 0.00395 0.00311 0.01985 D14 3.04818 0.00032 0.00236 0.01387 0.01628 3.06446 D15 -3.10582 0.00042 -0.00032 0.01401 0.01370 -3.09212 D16 -0.07439 0.00068 0.00287 0.02394 0.02687 -0.04752 D17 0.04003 -0.00000 0.00232 -0.00072 0.00160 0.04163 D18 -3.13470 0.00005 0.00519 0.00750 0.01270 -3.12200 D19 -3.07459 -0.00013 -0.00100 -0.00437 -0.00536 -3.07995 D20 0.03387 -0.00008 0.00188 0.00385 0.00574 0.03961 D21 -0.03601 -0.00010 -0.00106 -0.00484 -0.00589 -0.04190 D22 -3.06679 -0.00075 -0.00410 -0.01576 -0.01981 -3.08660 D23 3.08108 0.00001 0.00197 -0.00153 0.00044 3.08151 D24 0.05029 -0.00064 -0.00108 -0.01245 -0.01348 0.03681 D25 -0.00326 -0.00010 -0.00036 -0.00085 -0.00121 -0.00447 D26 3.13711 0.00024 0.00053 0.00343 0.00396 3.14107 D27 -0.00004 0.00012 0.00034 0.00141 0.00175 0.00171 D28 -3.14040 -0.00022 -0.00056 -0.00289 -0.00345 3.13934 D29 0.00968 -0.00020 -0.00001 0.00006 0.00005 0.00973 D30 -3.12106 -0.00005 0.00011 0.00249 0.00260 -3.11846 D31 -0.01290 0.00011 -0.00001 -0.00084 -0.00084 -0.01374 D32 -3.10326 0.00021 -0.00007 0.00370 0.00363 -3.09963 D33 3.11828 -0.00004 -0.00012 -0.00318 -0.00330 3.11497 D34 0.02792 0.00006 -0.00019 0.00136 0.00117 0.02909 D35 -3.11132 0.00011 -0.00918 0.00254 -0.00666 -3.11798 D36 1.14494 0.00032 -0.00948 0.00424 -0.00523 1.13971 D37 -0.97855 0.00023 -0.00886 0.00707 -0.00179 -0.98034 D38 -1.05403 0.00004 -0.00931 0.00102 -0.00831 -1.06234 D39 -3.08096 0.00025 -0.00961 0.00272 -0.00687 -3.08783 D40 1.07874 0.00016 -0.00899 0.00555 -0.00343 1.07531 D41 1.09284 -0.00013 -0.00892 0.00216 -0.00677 1.08607 D42 -0.93410 0.00008 -0.00921 0.00386 -0.00533 -0.93943 D43 -3.05758 -0.00000 -0.00859 0.00670 -0.00189 -3.05947 D44 -2.35898 0.00115 0.01983 0.15499 0.17482 -2.18416 D45 1.83100 0.00093 0.01953 0.15205 0.17157 2.00257 D46 -0.26741 0.00108 0.01950 0.15359 0.17309 -0.09432 D47 3.11813 0.00016 0.02147 0.02960 0.05092 -3.11414 D48 1.07612 0.00030 0.02179 0.03473 0.05668 1.13280 D49 -0.99845 -0.00005 0.02051 0.03436 0.05486 -0.94359 D50 1.08334 -0.00016 0.01959 0.02807 0.04751 1.13085 D51 -0.95867 -0.00003 0.01991 0.03320 0.05328 -0.90539 D52 -3.03324 -0.00038 0.01863 0.03283 0.05145 -2.98178 D53 -1.03337 0.00042 0.02010 0.03009 0.05004 -0.98333 D54 -3.07538 0.00055 0.02042 0.03523 0.05581 -3.01957 D55 1.13324 0.00020 0.01914 0.03486 0.05398 1.18722 D56 1.35032 0.00056 -0.00834 -0.02651 -0.03486 1.31546 D57 -2.83047 0.00057 -0.00671 -0.02593 -0.03264 -2.86311 D58 -0.76228 -0.00023 -0.00641 -0.02491 -0.03132 -0.79360 D59 -2.93740 -0.00021 0.00175 -0.02119 -0.01944 -2.95684 D60 0.22120 -0.00003 -0.00008 -0.01525 -0.01533 0.20588 D61 0.23680 -0.00025 -0.00110 -0.02928 -0.03038 0.20642 D62 -2.88778 -0.00007 -0.00292 -0.02334 -0.02627 -2.91404 D63 3.11823 -0.00004 -0.00035 -0.00170 -0.00205 3.11617 D64 0.00721 0.00005 0.00021 0.00251 0.00272 0.00993 D65 -0.02965 0.00008 -0.00027 0.00096 0.00069 -0.02896 D66 -3.14066 0.00017 0.00029 0.00516 0.00546 -3.13521 D67 -0.01159 -0.00002 -0.00023 -0.00202 -0.00225 -0.01384 D68 3.13190 -0.00007 0.00003 0.00083 0.00086 3.13276 D69 3.13494 -0.00011 -0.00030 -0.00410 -0.00440 3.13054 D70 -0.00476 -0.00016 -0.00003 -0.00126 -0.00129 -0.00604 D71 -3.13830 0.00011 -0.00005 -0.00181 -0.00187 -3.14016 D72 -0.00278 0.00022 0.00003 0.00076 0.00078 -0.00199 D73 2.90355 -0.00006 -0.00237 -0.01480 -0.01708 2.88647 D74 0.31406 -0.00001 0.00343 0.02017 0.02351 0.33757 D75 -0.26862 -0.00015 -0.00293 -0.01900 -0.02184 -0.29046 D76 -2.85811 -0.00010 0.00287 0.01597 0.01875 -2.83936 D77 -0.00078 0.00000 0.00004 -0.00128 -0.00123 -0.00202 D78 -3.11292 0.00008 0.00058 0.00276 0.00334 -3.10958 D79 0.00787 -0.00006 -0.00002 0.00014 0.00011 0.00799 D80 -3.13604 0.00000 -0.00035 -0.00334 -0.00369 -3.13973 D81 0.00992 0.00004 0.00002 0.00121 0.00123 0.01116 D82 3.10249 -0.00005 0.00008 -0.00320 -0.00312 3.09937 D83 -3.12975 -0.00001 0.00029 0.00409 0.00438 -3.12537 D84 -0.03719 -0.00011 0.00035 -0.00032 0.00003 -0.03716 D85 -2.77089 0.00041 0.00028 0.02524 0.02552 -2.74537 D86 1.42928 0.00038 0.00025 0.02484 0.02509 1.45437 D87 -0.72834 0.00036 0.00037 0.02572 0.02608 -0.70226 D88 -0.69855 0.00005 0.00042 0.01758 0.01800 -0.68055 D89 -2.78157 0.00002 0.00039 0.01718 0.01758 -2.76400 D90 1.34399 -0.00000 0.00050 0.01807 0.01856 1.36255 D91 1.36824 0.00009 0.00017 0.01941 0.01958 1.38782 D92 -0.71478 0.00006 0.00014 0.01902 0.01915 -0.69563 D93 -2.87240 0.00004 0.00025 0.01990 0.02014 -2.85226 D94 2.72377 -0.00026 0.00129 -0.01164 -0.01036 2.71341 D95 0.58387 -0.00038 0.00082 -0.01101 -0.01021 0.57366 D96 -1.45126 -0.00017 0.00073 -0.01302 -0.01229 -1.46355 D97 -2.53034 -0.00069 -0.01067 -0.05648 -0.06713 -2.59747 D98 1.62328 -0.00119 -0.01186 -0.07034 -0.08222 1.54106 D99 -0.48905 -0.00049 -0.01035 -0.05390 -0.06437 -0.55342 D100 -0.44021 0.00019 -0.00940 -0.05079 -0.06010 -0.50031 D101 -2.56978 -0.00030 -0.01059 -0.06464 -0.07519 -2.64497 D102 1.60108 0.00040 -0.00908 -0.04821 -0.05734 1.54373 D103 1.57763 -0.00015 -0.00873 -0.05148 -0.06025 1.51739 D104 -0.55193 -0.00064 -0.00992 -0.06533 -0.07534 -0.62727 D105 -2.66426 0.00005 -0.00842 -0.04890 -0.05749 -2.72176 D106 3.03534 -0.00122 0.00591 0.02623 0.03197 3.06731 D107 0.83875 -0.00065 0.00618 0.02788 0.03374 0.87249 D108 -1.17023 -0.00083 0.00573 0.02098 0.02662 -1.14362 D109 0.55584 -0.00001 -0.00124 -0.01609 -0.01735 0.53849 D110 -1.42988 -0.00040 -0.00054 -0.01686 -0.01741 -1.44729 D111 2.66289 0.00005 -0.00097 -0.01367 -0.01466 2.64823 D112 2.60761 0.00024 -0.00167 -0.01437 -0.01606 2.59155 D113 0.62189 -0.00015 -0.00097 -0.01514 -0.01611 0.60577 D114 -1.56853 0.00030 -0.00140 -0.01195 -0.01337 -1.58189 D115 -1.47935 0.00003 -0.00136 -0.01746 -0.01882 -1.49817 D116 2.81811 -0.00036 -0.00066 -0.01823 -0.01888 2.79923 D117 0.62770 0.00009 -0.00109 -0.01504 -0.01613 0.61157 D118 -2.67783 -0.00009 -0.00101 -0.00827 -0.00931 -2.68714 D119 1.65650 -0.00055 -0.00083 -0.01314 -0.01394 1.64256 D120 -0.53311 -0.00020 -0.00112 -0.00929 -0.01041 -0.54353 D121 -0.06414 -0.00025 0.00826 0.05015 0.05837 -0.00577 D122 -2.10445 -0.00052 0.01011 0.06203 0.07218 -2.03227 D123 1.97143 0.00003 0.00909 0.06052 0.06954 2.04097 D124 2.08437 -0.00012 0.01306 0.08047 0.09345 2.17781 D125 0.04406 -0.00039 0.01491 0.09235 0.10725 0.15132 D126 -2.16325 0.00016 0.01389 0.09084 0.10462 -2.05863 D127 -2.12427 -0.00007 0.00791 0.05062 0.05854 -2.06573 D128 2.11861 -0.00033 0.00975 0.06251 0.07235 2.19096 D129 -0.08870 0.00022 0.00874 0.06099 0.06972 -0.01899 D130 1.40842 -0.00022 -0.05352 -0.34933 -0.40296 1.00545 D131 -0.61160 -0.00193 -0.05511 -0.36764 -0.42240 -1.03401 D132 -2.71805 -0.00155 -0.05267 -0.35400 -0.40690 -3.12496 D133 1.86432 -0.00013 0.00142 0.00710 0.00853 1.87285 D134 -0.23896 -0.00006 0.00171 0.01078 0.01250 -0.22646 D135 -2.32795 -0.00003 0.00157 0.00997 0.01155 -2.31640 D136 -2.40652 -0.00004 0.00118 0.00783 0.00901 -2.39751 D137 1.77339 0.00003 0.00148 0.01151 0.01298 1.78637 D138 -0.31560 0.00006 0.00133 0.01070 0.01203 -0.30358 D139 -0.25883 -0.00019 0.00130 0.00615 0.00744 -0.25139 D140 -2.36211 -0.00012 0.00159 0.00983 0.01141 -2.35069 D141 1.83208 -0.00009 0.00144 0.00901 0.01046 1.84255 D142 -0.67575 0.00032 -0.00384 -0.00445 -0.00831 -0.68407 D143 -2.61520 0.00026 -0.00388 -0.00776 -0.01162 -2.62682 D144 1.52445 0.00014 -0.00375 -0.00748 -0.01123 1.51322 D145 2.64837 -0.00054 -0.00148 -0.02844 -0.02989 2.61848 D146 0.57666 -0.00046 -0.00451 -0.03649 -0.04102 0.53564 D147 -1.52505 0.00046 -0.00394 -0.02718 -0.03105 -1.55610 D148 -1.53286 -0.00126 -0.00018 -0.03350 -0.03368 -1.56654 D149 2.67861 -0.00118 -0.00320 -0.04155 -0.04481 2.63380 D150 0.57690 -0.00026 -0.00264 -0.03224 -0.03483 0.54207 D151 0.60443 -0.00046 -0.00107 -0.02910 -0.03012 0.57431 D152 -1.46728 -0.00038 -0.00410 -0.03715 -0.04125 -1.50853 D153 2.71420 0.00054 -0.00353 -0.02784 -0.03127 2.68292 D154 -1.20143 0.00007 0.03197 0.20427 0.23599 -0.96544 D155 3.11180 0.00092 0.03204 0.21139 0.24371 -2.92768 D156 0.99458 -0.00036 0.03254 0.20261 0.23513 1.22971 D157 -1.02144 0.00005 0.00021 0.00267 0.00289 -1.01855 D158 2.18077 0.00016 0.00013 0.00807 0.00822 2.18899 D159 1.06064 0.00019 0.00002 0.00165 0.00166 1.06230 D160 -2.02033 0.00031 -0.00006 0.00705 0.00699 -2.01334 D161 -3.14019 0.00000 0.00006 0.00048 0.00054 -3.13965 D162 0.06203 0.00011 -0.00002 0.00588 0.00587 0.06789 D163 -0.21179 0.00016 -0.00155 -0.00030 -0.00184 -0.21363 D164 -2.39350 0.00000 -0.00149 -0.00076 -0.00224 -2.39574 D165 1.85836 0.00015 -0.00146 0.00027 -0.00119 1.85717 D166 0.69022 0.00081 -0.01950 -0.07452 -0.09395 0.59627 D167 -2.55853 0.00121 -0.01647 -0.06440 -0.08079 -2.63933 D168 2.72087 0.00076 -0.01762 -0.06316 -0.08088 2.63998 D169 -0.52789 0.00115 -0.01459 -0.05303 -0.06773 -0.59562 D170 -1.47125 0.00020 -0.01707 -0.07321 -0.09025 -1.56150 D171 1.56318 0.00059 -0.01404 -0.06309 -0.07710 1.48608 D172 -0.89291 0.00031 -0.00085 0.00373 0.00323 -0.88969 D173 -3.04706 -0.00063 0.00031 -0.00755 -0.00709 -3.05415 D174 1.20778 -0.00049 -0.00107 -0.00267 -0.00361 1.20417 D175 3.00937 0.00038 -0.00274 0.00007 -0.00268 3.00669 D176 0.34384 -0.00038 -0.00035 -0.00727 -0.00762 0.33622 D177 -0.15007 0.00018 -0.00083 -0.00618 -0.00701 -0.15708 D178 -2.81560 -0.00058 0.00157 -0.01352 -0.01195 -2.82755 D179 2.87266 -0.00045 -0.00393 -0.02116 -0.02508 2.84758 D180 0.61954 0.00034 -0.00401 -0.01858 -0.02259 0.59695 D181 -1.21818 -0.00044 -0.00414 -0.02407 -0.02821 -1.24640 D182 0.07409 -0.00001 -0.00242 -0.00935 -0.01177 0.06232 D183 -2.18992 0.00070 -0.00276 -0.01369 -0.01644 -2.20636 D184 2.27890 -0.00109 -0.00199 -0.00611 -0.00810 2.27079 D185 2.91645 -0.00037 -0.01067 -0.06495 -0.07562 2.84083 D186 0.73220 -0.00038 -0.01085 -0.06519 -0.07603 0.65617 D187 -1.49831 -0.00036 -0.01112 -0.06416 -0.07528 -1.57359 D188 2.16130 -0.00082 -0.00805 -0.04983 -0.05785 2.10344 D189 -0.11046 -0.00036 -0.00835 -0.05272 -0.06106 -0.17152 D190 -2.35531 -0.00024 -0.00807 -0.04621 -0.05432 -2.40962 D191 -1.77718 -0.00039 -0.00073 0.01530 0.01457 -1.76261 D192 0.39580 -0.00006 -0.00092 0.01508 0.01417 0.40996 D193 2.67367 -0.00058 -0.00071 0.01377 0.01306 2.68673 D194 2.89745 -0.00010 -0.00086 0.01180 0.01093 2.90838 D195 -1.19073 -0.00064 -0.00110 0.01226 0.01115 -1.17958 D196 1.03676 -0.00049 -0.00200 0.00435 0.00236 1.03912 Item Value Threshold Converged? Maximum Force 0.003903 0.002500 NO RMS Force 0.000757 0.001667 YES Maximum Displacement 1.483930 0.010000 NO RMS Displacement 0.320974 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H28N7O14P2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.489025 -4.571753 0.900105 2 6 0 0.726447 -3.982008 2.140881 3 6 0 -0.427394 -3.992126 0.041481 4 6 0 -0.850817 -2.256958 1.598381 5 6 0 5.407400 -1.938408 0.485283 6 6 0 3.187550 0.739727 -2.130494 7 6 0 0.212253 3.566435 -0.019121 8 6 0 -5.066492 -0.389665 -0.342176 9 6 0 0.040987 -2.816946 2.503856 10 6 0 4.192188 -1.087565 -1.728589 11 6 0 4.798802 -2.361225 -1.701823 12 6 0 4.290351 -0.341973 -0.550704 13 6 0 1.673404 3.450426 0.348597 14 6 0 -3.848883 -1.057963 -0.936928 15 6 0 2.639760 4.097245 -0.652461 16 6 0 -4.072931 -2.334568 -1.795049 17 6 0 3.947029 3.322235 -0.340742 18 6 0 -2.743933 -3.142136 -1.521274 19 6 0 3.438753 1.931958 0.113362 20 6 0 -1.991033 -2.200260 -0.572984 21 6 0 0.351611 -2.233421 3.869657 22 7 0 4.759339 -3.211217 -2.764107 23 7 0 -0.464122 -1.235817 4.320815 24 7 0 5.404104 -2.766374 -0.571547 25 7 0 4.879980 -0.713446 0.589229 26 7 0 3.498722 -0.392065 -2.708067 27 7 0 3.641038 0.852156 -0.824326 28 7 0 -1.081389 -2.862523 0.409507 29 8 0 2.753800 5.487627 -0.398484 30 8 0 -4.310766 -2.126750 -3.158529 31 8 0 4.584162 3.912777 0.767786 32 8 0 -1.943604 -3.336893 -2.675843 33 8 0 -1.790085 1.154509 2.232438 34 8 0 -5.319433 3.242691 0.127662 35 8 0 1.312870 -2.653862 4.490444 36 8 0 -1.296872 0.769913 -0.269942 37 8 0 -4.096894 2.026240 -1.837415 38 8 0 2.027893 2.072388 0.340647 39 8 0 -2.995106 -1.534807 0.129550 40 8 0 -0.560422 2.934598 1.043873 41 8 0 -4.687165 0.795944 0.390789 42 8 0 -2.990805 2.623361 0.511642 43 15 0 -1.603537 1.779525 0.761119 44 15 0 -4.277672 2.143625 -0.377739 45 1 0 1.009538 -5.471730 0.592185 46 1 0 1.444336 -4.392028 2.844700 47 1 0 -0.652205 -4.368122 -0.950509 48 1 0 -1.389453 -1.331285 1.755684 49 1 0 5.910288 -2.316892 1.372921 50 1 0 2.617591 1.533123 -2.596603 51 1 0 -0.100452 4.611155 -0.080992 52 1 0 0.017034 3.050769 -0.963785 53 1 0 -5.560624 -1.033785 0.388207 54 1 0 -5.763865 -0.144441 -1.148393 55 1 0 1.845321 3.897546 1.338210 56 1 0 -3.298749 -0.319593 -1.533673 57 1 0 2.307736 3.901664 -1.681575 58 1 0 -4.936022 -2.903768 -1.441184 59 1 0 4.617572 3.246496 -1.208659 60 1 0 -2.972495 -4.089718 -1.018397 61 1 0 3.955208 1.642207 1.032549 62 1 0 -1.365092 -1.491011 -1.131996 63 1 0 5.404620 -3.989492 -2.736353 64 1 0 4.551502 -2.817976 -3.671698 65 1 0 -0.309856 -0.950530 5.280928 66 1 0 -1.387575 -1.076123 3.943179 67 1 0 3.000798 5.942106 -1.218036 68 1 0 -3.550483 -1.632317 -3.514942 69 1 0 4.475438 4.876375 0.667226 70 1 0 -2.487637 -3.766771 -3.357567 71 1 0 -1.730736 1.825447 2.935851 72 1 0 -5.762363 3.678261 -0.621025 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0768691 0.0546799 0.0427254 724 basis functions, 1392 primitive gaussians, 724 cartesian basis functions 172 alpha electrons 172 beta electrons nuclear repulsion energy 6507.1333949848 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2936.10800441 A.U. after 14 cycles Convg = 0.3358D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005281729 RMS 0.000878772 Step number 28 out of a maximum of 413 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.74D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00083 0.00240 0.00260 0.00353 0.00534 Eigenvalues --- 0.00679 0.00732 0.00945 0.01099 0.01252 Eigenvalues --- 0.01323 0.01397 0.01616 0.01853 0.01889 Eigenvalues --- 0.01948 0.01959 0.01988 0.02028 0.02038 Eigenvalues --- 0.02054 0.02069 0.02103 0.02153 0.02186 Eigenvalues --- 0.02229 0.02272 0.02280 0.02357 0.02379 Eigenvalues --- 0.02457 0.02691 0.02860 0.02910 0.03000 Eigenvalues --- 0.03089 0.03190 0.03522 0.03786 0.03823 Eigenvalues --- 0.03925 0.04068 0.04080 0.04157 0.04196 Eigenvalues --- 0.04596 0.04668 0.04943 0.04971 0.05027 Eigenvalues --- 0.05242 0.05353 0.05480 0.05493 0.05498 Eigenvalues --- 0.05527 0.05590 0.05614 0.05647 0.05710 Eigenvalues --- 0.05846 0.05936 0.05981 0.06139 0.06245 Eigenvalues --- 0.06625 0.07027 0.07062 0.07862 0.08086 Eigenvalues --- 0.08371 0.08460 0.08948 0.09856 0.10715 Eigenvalues --- 0.11596 0.11919 0.13046 0.13462 0.13754 Eigenvalues --- 0.13951 0.14106 0.14597 0.14772 0.15355 Eigenvalues --- 0.15560 0.15799 0.15898 0.15948 0.15989 Eigenvalues --- 0.15994 0.15998 0.16000 0.16000 0.16004 Eigenvalues --- 0.16006 0.16009 0.16042 0.16054 0.16118 Eigenvalues --- 0.16190 0.16323 0.16763 0.17058 0.17527 Eigenvalues --- 0.17997 0.18898 0.19059 0.19475 0.19604 Eigenvalues --- 0.20659 0.21275 0.21507 0.21994 0.22114 Eigenvalues --- 0.22380 0.22662 0.23446 0.23546 0.23587 Eigenvalues --- 0.23715 0.24200 0.24853 0.24951 0.24977 Eigenvalues --- 0.24997 0.25001 0.25047 0.25076 0.25205 Eigenvalues --- 0.25692 0.25839 0.26574 0.27628 0.27754 Eigenvalues --- 0.28089 0.28291 0.28676 0.29640 0.30876 Eigenvalues --- 0.33849 0.33997 0.34073 0.34179 0.34184 Eigenvalues --- 0.34221 0.34233 0.34252 0.34327 0.34336 Eigenvalues --- 0.34398 0.34906 0.35943 0.37514 0.37991 Eigenvalues --- 0.38324 0.38982 0.39586 0.39772 0.40274 Eigenvalues --- 0.40635 0.41174 0.41377 0.41566 0.42370 Eigenvalues --- 0.43244 0.43461 0.43657 0.43712 0.43797 Eigenvalues --- 0.43924 0.44201 0.44618 0.44728 0.45352 Eigenvalues --- 0.47753 0.49208 0.49536 0.50194 0.50384 Eigenvalues --- 0.50993 0.51191 0.51317 0.51393 0.51542 Eigenvalues --- 0.51919 0.53093 0.53529 0.55477 0.55904 Eigenvalues --- 0.56560 0.58683 0.60952 0.61065 0.61271 Eigenvalues --- 0.62976 0.64510 0.67228 0.72278 0.76885 Eigenvalues --- 0.78567 0.84700 0.91459 0.94461 0.96278 Eigenvalues --- 0.96778 0.98994 0.99615 1.00561 1.47069 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.967 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.44568 -0.44568 Cosine: 0.967 > 0.500 Length: 1.053 GDIIS step was calculated using 2 of the last 28 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.685 Iteration 1 RMS(Cart)= 0.46154069 RMS(Int)= 0.02146930 Iteration 2 RMS(Cart)= 0.04435109 RMS(Int)= 0.00242115 Iteration 3 RMS(Cart)= 0.00246342 RMS(Int)= 0.00008013 Iteration 4 RMS(Cart)= 0.00003541 RMS(Int)= 0.00007177 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007177 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63459 -0.00011 -0.00015 0.00003 -0.00015 2.63444 R2 2.61372 0.00069 0.00010 0.00108 0.00118 2.61490 R3 2.04903 -0.00023 -0.00009 -0.00117 -0.00126 2.04777 R4 2.64493 0.00048 0.00004 0.00048 0.00049 2.64541 R5 2.05176 -0.00025 -0.00010 -0.00121 -0.00131 2.05045 R6 2.56276 -0.00039 0.00003 -0.00157 -0.00151 2.56125 R7 2.04925 -0.00061 -0.00032 -0.00282 -0.00314 2.04611 R8 2.62446 -0.00091 -0.00009 -0.00184 -0.00193 2.62253 R9 2.55867 0.00037 0.00018 0.00033 0.00054 2.55921 R10 2.04557 0.00005 0.00023 -0.00088 -0.00065 2.04493 R11 2.53704 0.00042 0.00016 0.00121 0.00136 2.53840 R12 2.52793 -0.00016 -0.00004 -0.00064 -0.00068 2.52725 R13 2.05629 -0.00024 -0.00012 -0.00146 -0.00158 2.05471 R14 2.47213 0.00044 0.00016 0.00171 0.00186 2.47399 R15 2.62146 -0.00054 -0.00016 -0.00213 -0.00227 2.61918 R16 2.04544 -0.00023 -0.00008 -0.00104 -0.00112 2.04432 R17 2.85570 0.00106 0.00045 0.00463 0.00508 2.86078 R18 2.75550 -0.00064 0.00021 -0.00014 0.00007 2.75557 R19 2.06409 -0.00003 -0.00029 -0.00045 -0.00074 2.06335 R20 2.06699 -0.00011 -0.00005 -0.00066 -0.00070 2.06629 R21 2.85525 0.00132 -0.00032 0.00276 0.00244 2.85769 R22 2.72985 0.00123 0.00059 0.00564 0.00624 2.73609 R23 2.06363 -0.00010 -0.00021 -0.00060 -0.00081 2.06282 R24 2.06703 0.00024 0.00007 0.00023 0.00030 2.06733 R25 2.86741 0.00028 0.00025 0.00228 0.00253 2.86994 R26 2.66639 -0.00009 -0.00009 -0.00014 -0.00022 2.66617 R27 2.64086 0.00025 0.00018 0.00084 0.00102 2.64188 R28 2.62120 -0.00054 -0.00011 -0.00184 -0.00196 2.61924 R29 2.57203 0.00071 0.00052 0.00078 0.00129 2.57333 R30 2.54101 0.00028 0.00003 0.00094 0.00097 2.54197 R31 2.52482 0.00025 0.00003 0.00071 0.00074 2.52556 R32 2.62013 -0.00061 -0.00018 -0.00212 -0.00229 2.61784 R33 2.89957 0.00014 0.00013 0.00040 0.00053 2.90009 R34 2.68894 0.00003 0.00042 0.00241 0.00280 2.69174 R35 2.07767 -0.00020 -0.00011 -0.00113 -0.00124 2.07644 R36 2.93747 -0.00267 -0.00098 -0.01127 -0.01230 2.92516 R37 2.73436 -0.00106 -0.00056 -0.00363 -0.00422 2.73014 R38 2.07349 0.00013 0.00065 0.00240 0.00305 2.07654 R39 2.93167 -0.00009 0.00011 -0.00425 -0.00412 2.92755 R40 2.67960 0.00044 0.00011 0.00280 0.00291 2.68250 R41 2.07661 0.00010 -0.00006 0.00021 0.00016 2.07676 R42 2.98395 -0.00005 0.00104 0.00201 0.00309 2.98703 R43 2.64483 0.00380 -0.00022 0.00737 0.00715 2.65198 R44 2.06503 0.00052 -0.00169 -0.00266 -0.00435 2.06068 R45 2.92598 0.00012 -0.00038 -0.00275 -0.00312 2.92286 R46 2.66144 0.00106 0.00019 0.00600 0.00618 2.66762 R47 2.07753 0.00002 0.00001 -0.00044 -0.00044 2.07709 R48 2.89889 0.00148 -0.00095 -0.00064 -0.00152 2.89737 R49 2.68014 -0.00528 -0.00137 -0.01499 -0.01635 2.66379 R50 2.07271 0.00129 0.00060 0.00411 0.00471 2.07742 R51 2.72943 0.00060 0.00020 0.00219 0.00238 2.73181 R52 2.71352 0.00001 -0.00021 0.00144 0.00121 2.71473 R53 2.06628 -0.00012 -0.00002 -0.00088 -0.00089 2.06539 R54 2.82281 -0.00060 -0.00037 -0.00346 -0.00382 2.81898 R55 2.63517 0.00266 0.00309 0.01371 0.01678 2.65195 R56 2.07640 -0.00070 -0.00031 -0.00390 -0.00421 2.07220 R57 2.58014 -0.00229 -0.00048 -0.00757 -0.00805 2.57209 R58 2.30373 0.00025 0.00011 0.00079 0.00091 2.30464 R59 1.91121 -0.00000 0.00012 -0.00036 -0.00024 1.91097 R60 1.90999 -0.00001 0.00009 -0.00057 -0.00048 1.90951 R61 1.91507 -0.00057 -0.00015 -0.00216 -0.00231 1.91276 R62 1.90935 -0.00040 -0.00005 -0.00147 -0.00152 1.90783 R63 1.83140 0.00058 0.00004 0.00163 0.00166 1.83307 R64 1.84142 -0.00109 -0.00055 -0.00315 -0.00370 1.83772 R65 1.84232 0.00001 -0.00003 0.00040 0.00037 1.84268 R66 1.83752 0.00096 0.00026 0.00132 0.00158 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-0.01502 -0.03552 -2.63299 D98 1.54106 -0.00077 -0.02509 -0.02359 -0.04877 1.49229 D99 -0.55342 -0.00084 -0.01964 -0.02067 -0.04039 -0.59381 D100 -0.50031 0.00051 -0.01834 -0.00131 -0.01963 -0.51994 D101 -2.64497 0.00004 -0.02295 -0.00987 -0.03288 -2.67785 D102 1.54373 -0.00002 -0.01750 -0.00696 -0.02450 1.51924 D103 1.51739 -0.00023 -0.01839 -0.00979 -0.02819 1.48920 D104 -0.62727 -0.00069 -0.02299 -0.01835 -0.04144 -0.66871 D105 -2.72176 -0.00076 -0.01755 -0.01544 -0.03305 -2.75481 D106 3.06731 -0.00102 0.00976 -0.00124 0.00841 3.07572 D107 0.87249 -0.00086 0.01030 0.00186 0.01198 0.88446 D108 -1.14362 -0.00084 0.00812 -0.00525 0.00275 -1.14086 D109 0.53849 0.00012 -0.00530 0.00423 -0.00112 0.53737 D110 -1.44729 0.00004 -0.00531 0.00484 -0.00050 -1.44780 D111 2.64823 0.00015 -0.00447 0.01090 0.00639 2.65461 D112 2.59155 0.00025 -0.00490 0.00454 -0.00039 2.59116 D113 0.60577 0.00016 -0.00492 0.00514 0.00023 0.60600 D114 -1.58189 0.00028 -0.00408 0.01120 0.00712 -1.57478 D115 -1.49817 0.00002 -0.00574 0.00158 -0.00418 -1.50235 D116 2.79923 -0.00006 -0.00576 0.00218 -0.00356 2.79567 D117 0.61157 0.00005 -0.00492 0.00824 0.00333 0.61489 D118 -2.68714 0.00000 -0.00284 -0.07736 -0.08025 -2.76739 D119 1.64256 -0.00024 -0.00425 -0.08288 -0.08708 1.55548 D120 -0.54353 -0.00010 -0.00318 -0.08296 -0.08613 -0.62966 D121 -0.00577 -0.00058 0.01781 -0.00531 0.01246 0.00669 D122 -2.03227 -0.00140 0.02203 -0.00481 0.01722 -2.01505 D123 2.04097 -0.00035 0.02122 0.00445 0.02567 2.06664 D124 2.17781 -0.00113 0.02852 0.00668 0.03512 2.21294 D125 0.15132 -0.00195 0.03273 0.00718 0.03988 0.19119 D126 -2.05863 -0.00090 0.03193 0.01643 0.04833 -2.01030 D127 -2.06573 0.00034 0.01787 0.00382 0.02166 -2.04407 D128 2.19096 -0.00048 0.02208 0.00432 0.02642 2.21737 D129 -0.01899 0.00057 0.02127 0.01357 0.03487 0.01588 D130 1.00545 0.00052 -0.12297 -0.26858 -0.39160 0.61386 D131 -1.03401 -0.00112 -0.12890 -0.28539 -0.41416 -1.44817 D132 -3.12496 -0.00100 -0.12417 -0.27819 -0.40246 2.75577 D133 1.87285 -0.00014 0.00260 -0.02226 -0.01963 1.85321 D134 -0.22646 -0.00022 0.00381 -0.02162 -0.01779 -0.24425 D135 -2.31640 -0.00011 0.00352 -0.01893 -0.01536 -2.33176 D136 -2.39751 0.00010 0.00275 -0.02291 -0.02016 -2.41768 D137 1.78637 0.00002 0.00396 -0.02227 -0.01832 1.76805 D138 -0.30358 0.00013 0.00367 -0.01958 -0.01589 -0.31946 D139 -0.25139 -0.00008 0.00227 -0.02881 -0.02654 -0.27793 D140 -2.35069 -0.00016 0.00348 -0.02817 -0.02470 -2.37539 D141 1.84255 -0.00005 0.00319 -0.02548 -0.02227 1.82028 D142 -0.68407 0.00048 -0.00254 0.05217 0.04959 -0.63448 D143 -2.62682 0.00048 -0.00355 0.05213 0.04863 -2.57819 D144 1.51322 0.00047 -0.00343 0.05186 0.04843 1.56165 D145 2.61848 -0.00080 -0.00912 0.01661 0.00753 2.62601 D146 0.53564 -0.00039 -0.01252 0.00762 -0.00486 0.53077 D147 -1.55610 0.00020 -0.00947 0.01930 0.00985 -1.54625 D148 -1.56654 -0.00136 -0.01028 0.00879 -0.00151 -1.56805 D149 2.63380 -0.00095 -0.01367 -0.00020 -0.01390 2.61990 D150 0.54207 -0.00036 -0.01063 0.01147 0.00081 0.54288 D151 0.57431 -0.00051 -0.00919 0.02245 0.01335 0.58767 D152 -1.50853 -0.00010 -0.01259 0.01346 0.00096 -1.50757 D153 2.68292 0.00050 -0.00954 0.02514 0.01567 2.69860 D154 -0.96544 0.00009 0.07202 0.16409 0.23602 -0.72943 D155 -2.92768 0.00104 0.07437 0.17593 0.25036 -2.67732 D156 1.22971 -0.00066 0.07175 0.15192 0.22370 1.45341 D157 -1.01855 0.00009 0.00088 0.02606 0.02699 -0.99157 D158 2.18899 0.00032 0.00251 0.04997 0.05252 2.24151 D159 1.06230 0.00029 0.00051 0.02717 0.02762 1.08992 D160 -2.01334 0.00052 0.00213 0.05109 0.05316 -1.96018 D161 -3.13965 0.00004 0.00016 0.02202 0.02220 -3.11745 D162 0.06789 0.00027 0.00179 0.04594 0.04774 0.11563 D163 -0.21363 0.00025 -0.00056 0.03335 0.03287 -0.18075 D164 -2.39574 -0.00023 -0.00068 0.02837 0.02773 -2.36800 D165 1.85717 0.00011 -0.00036 0.03281 0.03247 1.88964 D166 0.59627 0.00080 -0.02867 0.02795 -0.00072 0.59555 D167 -2.63933 0.00083 -0.02466 0.05796 0.03333 -2.60599 D168 2.63998 0.00086 -0.02468 0.03546 0.01074 2.65072 D169 -0.59562 0.00090 -0.02067 0.06547 0.04479 -0.55082 D170 -1.56150 0.00034 -0.02754 0.03283 0.00528 -1.55622 D171 1.48608 0.00038 -0.02353 0.06284 0.03933 1.52542 D172 -0.88969 0.00044 0.00098 -0.00986 -0.00872 -0.89841 D173 -3.05415 -0.00163 -0.00216 -0.01961 -0.02170 -3.07585 D174 1.20417 -0.00083 -0.00110 -0.02378 -0.02479 1.17938 D175 3.00669 0.00072 -0.00082 0.02980 0.02907 3.03576 D176 0.33622 -0.00071 -0.00233 -0.01591 -0.01828 0.31793 D177 -0.15708 0.00053 -0.00214 0.01693 0.01484 -0.14224 D178 -2.82755 -0.00090 -0.00365 -0.02879 -0.03251 -2.86006 D179 2.84758 0.00035 -0.00765 -0.01735 -0.02500 2.82258 D180 0.59695 0.00008 -0.00689 -0.01276 -0.01966 0.57729 D181 -1.24640 -0.00014 -0.00861 -0.01598 -0.02459 -1.27099 D182 0.06232 -0.00030 -0.00359 -0.02870 -0.03229 0.03002 D183 -2.20636 -0.00009 -0.00502 -0.02367 -0.02866 -2.23502 D184 2.27079 -0.00018 -0.00247 -0.03254 -0.03503 2.23576 D185 2.84083 -0.00074 -0.02308 -0.05311 -0.07620 2.76463 D186 0.65617 -0.00127 -0.02320 -0.05976 -0.08295 0.57322 D187 -1.57359 -0.00105 -0.02297 -0.05630 -0.07927 -1.65286 D188 2.10344 -0.00055 -0.01765 -0.01140 -0.02906 2.07439 D189 -0.17152 -0.00054 -0.01863 -0.00619 -0.02482 -0.19634 D190 -2.40962 0.00044 -0.01658 -0.00309 -0.01966 -2.42929 D191 -1.76261 -0.00112 0.00445 -0.01554 -0.01110 -1.77371 D192 0.40996 -0.00134 0.00432 -0.00905 -0.00472 0.40524 D193 2.68673 -0.00148 0.00399 -0.01796 -0.01397 2.67276 D194 2.90838 -0.00190 0.00333 -0.02529 -0.02194 2.88644 D195 -1.17958 -0.00197 0.00340 -0.02840 -0.02500 -1.20458 D196 1.03912 -0.00338 0.00072 -0.03058 -0.02987 1.00926 Item Value Threshold Converged? Maximum Force 0.005282 0.002500 NO RMS Force 0.000879 0.001667 YES Maximum Displacement 2.237455 0.010000 NO RMS Displacement 0.489667 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H28N7O14P2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.927057 -3.899066 0.618293 2 6 0 2.150921 -3.236423 1.824223 3 6 0 0.790912 -3.604894 -0.114774 4 6 0 0.124742 -1.998544 1.493185 5 6 0 4.927152 -1.378796 0.619422 6 6 0 2.407365 0.786630 -2.191021 7 6 0 -0.499082 3.742281 -0.283308 8 6 0 -4.673525 -1.349504 0.215258 9 6 0 1.240913 -2.271255 2.271477 10 6 0 3.488691 -0.935530 -1.580375 11 6 0 4.118096 -2.183775 -1.389830 12 6 0 3.685301 0.008070 -0.567738 13 6 0 0.995043 3.799938 -0.046604 14 6 0 -3.412822 -1.723702 -0.531354 15 6 0 1.816700 4.305681 -1.240042 16 6 0 -3.427005 -3.055788 -1.319665 17 6 0 3.196049 3.662012 -0.951793 18 6 0 -1.907088 -3.487881 -1.278891 19 6 0 2.833890 2.349811 -0.217431 20 6 0 -1.291743 -2.339716 -0.470286 21 6 0 1.566725 -1.563914 3.575310 22 7 0 3.988511 -3.211904 -2.273298 23 7 0 0.600180 -0.757331 4.092785 24 7 0 4.834992 -2.382050 -0.269032 25 7 0 4.388911 -0.156138 0.556592 26 7 0 2.686447 -0.428468 -2.590525 27 7 0 2.985428 1.130554 -0.979166 28 7 0 -0.088779 -2.681071 0.343130 29 8 0 1.859625 5.724549 -1.237382 30 8 0 -3.944373 -3.016663 -2.623595 31 8 0 3.902581 4.468755 -0.033797 32 8 0 -1.293591 -3.513673 -2.547737 33 8 0 -1.798345 1.326319 2.417218 34 8 0 -5.847057 2.118069 0.375737 35 8 0 2.669184 -1.714748 4.074476 36 8 0 -1.327280 0.722395 -0.056167 37 8 0 -4.446284 1.045924 -1.554462 38 8 0 1.453424 2.467576 0.162299 39 8 0 -2.318027 -1.921059 0.390445 40 8 0 -1.113407 3.164208 0.906119 41 8 0 -4.557027 -0.039236 0.820214 42 8 0 -3.407442 2.177082 0.621979 43 15 0 -1.840663 1.755927 0.863988 44 15 0 -4.570981 1.277896 -0.102503 45 1 0 2.629348 -4.631461 0.237972 46 1 0 3.035243 -3.422647 2.424753 47 1 0 0.565790 -4.048616 -1.076433 48 1 0 -0.607621 -1.232674 1.712487 49 1 0 5.521931 -1.592220 1.504248 50 1 0 1.772698 1.478176 -2.728863 51 1 0 -0.923188 4.738714 -0.422780 52 1 0 -0.716952 3.108352 -1.147173 53 1 0 -4.864347 -2.031100 1.046277 54 1 0 -5.514206 -1.382210 -0.484014 55 1 0 1.212098 4.432287 0.825399 56 1 0 -3.156046 -0.894989 -1.205736 57 1 0 1.396366 3.921757 -2.180078 58 1 0 -4.035260 -3.800538 -0.805384 59 1 0 3.783557 3.474672 -1.861667 60 1 0 -1.806256 -4.449526 -0.755838 61 1 0 3.470737 2.242093 0.664258 62 1 0 -0.988786 -1.520687 -1.133498 63 1 0 4.663468 -3.959162 -2.180302 64 1 0 3.698201 -2.981854 -3.213426 65 1 0 0.791313 -0.367561 5.007158 66 1 0 -0.368576 -0.819212 3.815414 67 1 0 2.068694 6.037112 -2.131545 68 1 0 -3.709128 -2.164520 -3.028843 69 1 0 3.683570 5.393546 -0.252033 70 1 0 -1.929359 -3.910311 -3.168719 71 1 0 -1.864639 2.097441 3.007336 72 1 0 -6.409425 2.352855 -0.381771 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0821150 0.0630860 0.0471591 724 basis functions, 1392 primitive gaussians, 724 cartesian basis functions 172 alpha electrons 172 beta electrons nuclear repulsion energy 6716.9880844692 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2936.11173798 A.U. after 15 cycles Convg = 0.5126D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004940002 RMS 0.000939840 Step number 29 out of a maximum of 413 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.62D+00 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00116 0.00242 0.00255 0.00353 0.00588 Eigenvalues --- 0.00677 0.00785 0.00955 0.01094 0.01246 Eigenvalues --- 0.01315 0.01399 0.01603 0.01847 0.01895 Eigenvalues --- 0.01948 0.01954 0.01988 0.02007 0.02037 Eigenvalues --- 0.02055 0.02063 0.02104 0.02169 0.02186 Eigenvalues --- 0.02228 0.02276 0.02313 0.02357 0.02394 Eigenvalues --- 0.02459 0.02681 0.02856 0.02930 0.03005 Eigenvalues --- 0.03090 0.03185 0.03496 0.03687 0.03762 Eigenvalues --- 0.03858 0.04072 0.04141 0.04157 0.04291 Eigenvalues --- 0.04583 0.04669 0.04939 0.04945 0.05003 Eigenvalues --- 0.05279 0.05351 0.05433 0.05472 0.05495 Eigenvalues --- 0.05518 0.05576 0.05629 0.05668 0.05687 Eigenvalues --- 0.05927 0.05971 0.06007 0.06172 0.06274 Eigenvalues --- 0.06633 0.07023 0.07057 0.07688 0.08094 Eigenvalues --- 0.08332 0.08498 0.08902 0.09917 0.10429 Eigenvalues --- 0.11619 0.11980 0.13035 0.13558 0.13777 Eigenvalues --- 0.14000 0.14143 0.14620 0.15064 0.15393 Eigenvalues --- 0.15462 0.15791 0.15899 0.15972 0.15979 Eigenvalues --- 0.15992 0.15994 0.16000 0.16000 0.16002 Eigenvalues --- 0.16005 0.16007 0.16041 0.16090 0.16115 Eigenvalues --- 0.16182 0.16391 0.16649 0.17178 0.17519 Eigenvalues --- 0.18022 0.18941 0.19051 0.19491 0.19678 Eigenvalues --- 0.20729 0.21232 0.21720 0.22052 0.22203 Eigenvalues --- 0.22510 0.22637 0.23446 0.23550 0.23644 Eigenvalues --- 0.23713 0.24205 0.24694 0.24894 0.24967 Eigenvalues --- 0.24989 0.24998 0.25024 0.25084 0.25378 Eigenvalues --- 0.25780 0.25860 0.26591 0.27681 0.27716 Eigenvalues --- 0.28062 0.28303 0.28632 0.29894 0.31216 Eigenvalues --- 0.33850 0.33996 0.34074 0.34181 0.34192 Eigenvalues --- 0.34224 0.34234 0.34254 0.34333 0.34336 Eigenvalues --- 0.34499 0.34960 0.35843 0.37579 0.37990 Eigenvalues --- 0.38379 0.39067 0.39715 0.39831 0.40257 Eigenvalues --- 0.40689 0.41266 0.41434 0.41617 0.42216 Eigenvalues --- 0.43252 0.43585 0.43655 0.43747 0.43804 Eigenvalues --- 0.43941 0.44213 0.44612 0.44728 0.45325 Eigenvalues --- 0.47560 0.49177 0.49580 0.50198 0.50391 Eigenvalues --- 0.51000 0.51178 0.51317 0.51388 0.51584 Eigenvalues --- 0.51944 0.53195 0.53506 0.55415 0.55865 Eigenvalues --- 0.56536 0.58373 0.60953 0.61060 0.61277 Eigenvalues --- 0.62957 0.64843 0.66807 0.72369 0.76886 Eigenvalues --- 0.78643 0.84498 0.91706 0.94538 0.96347 Eigenvalues --- 0.96958 0.99009 0.99627 1.00615 1.46991 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.647 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.87346 0.12654 Cosine: 0.997 > 0.970 Length: 1.003 GDIIS step was calculated using 2 of the last 29 vectors. Iteration 1 RMS(Cart)= 0.12401117 RMS(Int)= 0.00196229 Iteration 2 RMS(Cart)= 0.00613686 RMS(Int)= 0.00005008 Iteration 3 RMS(Cart)= 0.00001043 RMS(Int)= 0.00005000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63444 -0.00039 0.00002 -0.00124 -0.00121 2.63323 R2 2.61490 -0.00035 -0.00015 -0.00009 -0.00024 2.61466 R3 2.04777 -0.00056 0.00016 -0.00239 -0.00223 2.04554 R4 2.64541 0.00044 -0.00006 0.00091 0.00085 2.64627 R5 2.05045 -0.00022 0.00017 -0.00177 -0.00161 2.04885 R6 2.56125 -0.00032 0.00019 -0.00147 -0.00129 2.55996 R7 2.04611 0.00081 0.00040 -0.00070 -0.00030 2.04581 R8 2.62253 -0.00061 0.00024 -0.00090 -0.00066 2.62187 R9 2.55921 0.00035 -0.00007 0.00237 0.00229 2.56150 R10 2.04493 -0.00034 0.00008 -0.00202 -0.00194 2.04299 R11 2.53840 0.00240 -0.00017 0.00475 0.00457 2.54297 R12 2.52725 -0.00096 0.00009 -0.00165 -0.00157 2.52568 R13 2.05471 0.00019 0.00020 -0.00129 -0.00109 2.05362 R14 2.47399 0.00045 -0.00024 0.00206 0.00182 2.47581 R15 2.61918 -0.00023 0.00029 -0.00195 -0.00165 2.61753 R16 2.04432 0.00007 0.00014 -0.00103 -0.00089 2.04344 R17 2.86078 0.00187 -0.00064 0.00803 0.00738 2.86816 R18 2.75557 -0.00145 -0.00001 -0.00288 -0.00289 2.75268 R19 2.06335 -0.00018 0.00009 -0.00041 -0.00032 2.06303 R20 2.06629 0.00007 0.00009 -0.00000 0.00009 2.06638 R21 2.85769 0.00100 -0.00031 0.00408 0.00377 2.86146 R22 2.73609 0.00015 -0.00079 0.00135 0.00056 2.73665 R23 2.06282 0.00005 0.00010 0.00023 0.00034 2.06315 R24 2.06733 0.00031 -0.00004 0.00077 0.00073 2.06806 R25 2.86994 0.00005 -0.00032 -0.00030 -0.00062 2.86932 R26 2.66617 -0.00125 0.00003 -0.00242 -0.00239 2.66378 R27 2.64188 0.00079 -0.00013 0.00182 0.00169 2.64357 R28 2.61924 -0.00023 0.00025 -0.00216 -0.00193 2.61731 R29 2.57333 0.00379 -0.00016 0.00414 0.00398 2.57730 R30 2.54197 0.00006 -0.00012 0.00065 0.00053 2.54250 R31 2.52556 -0.00011 -0.00009 0.00032 0.00023 2.52579 R32 2.61784 -0.00098 0.00029 -0.00310 -0.00280 2.61505 R33 2.90009 0.00000 -0.00007 0.00166 0.00157 2.90167 R34 2.69174 -0.00006 -0.00035 0.00104 0.00068 2.69243 R35 2.07644 0.00001 0.00016 -0.00077 -0.00061 2.07583 R36 2.92516 -0.00211 0.00156 -0.01161 -0.01004 2.91513 R37 2.73014 -0.00193 0.00053 -0.00565 -0.00515 2.72499 R38 2.07654 -0.00078 -0.00039 -0.00118 -0.00156 2.07498 R39 2.92755 0.00035 0.00052 -0.00401 -0.00350 2.92405 R40 2.68250 -0.00079 -0.00037 0.00126 0.00089 2.68340 R41 2.07676 0.00029 -0.00002 0.00037 0.00035 2.07712 R42 2.98703 -0.00121 -0.00039 -0.00231 -0.00266 2.98437 R43 2.65198 0.00387 -0.00090 0.01043 0.00953 2.66151 R44 2.06068 0.00249 0.00055 0.00404 0.00459 2.06527 R45 2.92286 -0.00030 0.00039 -0.00259 -0.00218 2.92068 R46 2.66762 -0.00118 -0.00078 0.00290 0.00211 2.66973 R47 2.07709 0.00024 0.00006 -0.00006 -0.00001 2.07709 R48 2.89737 0.00200 0.00019 0.01035 0.01055 2.90792 R49 2.66379 -0.00199 0.00207 -0.01076 -0.00869 2.65509 R50 2.07742 -0.00004 -0.00060 0.00243 0.00183 2.07925 R51 2.73181 0.00145 -0.00030 0.00379 0.00349 2.73530 R52 2.71473 -0.00146 -0.00015 -0.00077 -0.00091 2.71383 R53 2.06539 0.00003 0.00011 -0.00057 -0.00046 2.06493 R54 2.81898 -0.00211 0.00048 -0.00325 -0.00277 2.81622 R55 2.65195 -0.00067 -0.00212 0.00611 0.00397 2.65592 R56 2.07220 0.00034 0.00053 -0.00081 -0.00028 2.07192 R57 2.57209 0.00064 0.00102 -0.00514 -0.00412 2.56797 R58 2.30464 0.00019 -0.00011 0.00106 0.00095 2.30559 R59 1.91097 0.00085 0.00003 -0.00001 0.00002 1.91099 R60 1.90951 0.00102 0.00006 0.00005 0.00011 1.90962 R61 1.91276 0.00010 0.00029 -0.00197 -0.00168 1.91109 R62 1.90783 -0.00001 0.00019 -0.00174 -0.00154 1.90629 R63 1.83307 0.00027 -0.00021 0.00127 0.00106 1.83413 R64 1.83772 0.00022 0.00047 -0.00272 -0.00226 1.83546 R65 1.84268 0.00003 -0.00005 0.00069 0.00064 1.84333 R66 1.83910 0.00162 -0.00020 0.00343 0.00323 1.84233 R67 3.04643 -0.00201 -0.00064 -0.00060 -0.00125 3.04519 R68 1.83922 0.00048 0.00015 -0.00141 -0.00126 1.83796 R69 3.02532 -0.00031 -0.00107 0.00436 0.00329 3.02861 R70 1.83722 0.00049 0.00015 -0.00128 -0.00113 1.83609 R71 2.78914 -0.00110 -0.00016 -0.00066 -0.00082 2.78832 R72 2.78858 0.00214 -0.00003 0.00110 0.00107 2.78964 R73 2.99623 0.00394 -0.00088 0.00658 0.00569 3.00193 R74 3.03913 -0.00004 -0.00088 0.00406 0.00318 3.04231 R75 3.09980 -0.00113 0.00059 -0.00261 -0.00202 3.09778 R76 3.09779 -0.00310 -0.00073 -0.00193 -0.00266 3.09512 A1 2.08182 0.00020 -0.00015 0.00111 0.00091 2.08273 A2 2.11857 -0.00008 0.00019 -0.00120 -0.00110 2.11746 A3 2.08274 -0.00013 -0.00004 -0.00016 -0.00030 2.08244 A4 2.09405 0.00034 -0.00003 0.00084 0.00083 2.09488 A5 2.12710 -0.00036 0.00026 -0.00323 -0.00301 2.12409 A6 2.06156 0.00002 -0.00018 0.00198 0.00177 2.06333 A7 2.09305 -0.00042 0.00019 -0.00059 -0.00039 2.09266 A8 2.15809 0.00028 0.00089 -0.00403 -0.00315 2.15495 A9 2.03135 0.00014 -0.00104 0.00459 0.00355 2.03490 A10 2.09904 0.00017 -0.00037 0.00237 0.00198 2.10102 A11 2.17699 0.00069 -0.00002 0.00247 0.00242 2.17941 A12 2.00654 -0.00087 0.00045 -0.00541 -0.00498 2.00155 A13 2.24481 -0.00089 0.00013 -0.00388 -0.00375 2.24106 A14 2.01437 0.00068 -0.00006 0.00299 0.00294 2.01731 A15 2.02399 0.00021 -0.00007 0.00088 0.00082 2.02481 A16 1.99129 0.00028 -0.00002 0.00110 0.00109 1.99238 A17 2.17324 -0.00003 0.00040 -0.00257 -0.00218 2.17107 A18 2.11853 -0.00025 -0.00038 0.00142 0.00103 2.11957 A19 1.87902 0.00275 -0.00022 0.01423 0.01396 1.89297 A20 1.94827 -0.00122 -0.00062 -0.00968 -0.01027 1.93800 A21 1.92013 0.00053 0.00057 0.00542 0.00591 1.92603 A22 1.87794 -0.00113 0.00023 -0.00848 -0.00820 1.86973 A23 1.90779 -0.00085 0.00001 0.00402 0.00390 1.91169 A24 1.92919 -0.00006 0.00002 -0.00504 -0.00501 1.92418 A25 1.94243 0.00172 -0.00163 0.01285 0.01119 1.95362 A26 1.94667 -0.00072 -0.00001 -0.00748 -0.00745 1.93922 A27 1.89406 0.00073 0.00069 0.00634 0.00699 1.90105 A28 1.83490 -0.00124 0.00033 -0.00605 -0.00569 1.82921 A29 1.93474 -0.00045 0.00019 -0.00203 -0.00193 1.93281 A30 1.91093 -0.00013 0.00042 -0.00433 -0.00391 1.90702 A31 2.07047 -0.00058 0.00027 -0.00258 -0.00233 2.06814 A32 2.04423 0.00011 -0.00038 0.00114 0.00071 2.04495 A33 2.16819 0.00046 0.00012 0.00106 0.00113 2.16932 A34 2.02260 -0.00012 -0.00017 0.00021 0.00005 2.02265 A35 2.31897 0.00013 0.00011 -0.00019 -0.00009 2.31888 A36 1.94161 -0.00001 0.00006 -0.00004 -0.00000 1.94161 A37 2.13875 -0.00014 -0.00022 0.00049 0.00023 2.13898 A38 2.07224 0.00047 0.00011 0.00076 0.00084 2.07308 A39 2.07144 -0.00035 0.00014 -0.00185 -0.00175 2.06969 A40 2.21489 -0.00000 0.00021 -0.00148 -0.00128 2.21361 A41 1.83457 0.00006 -0.00006 0.00055 0.00050 1.83507 A42 2.23367 -0.00005 -0.00014 0.00098 0.00082 2.23450 A43 2.00356 -0.00109 -0.00021 -0.00620 -0.00640 1.99716 A44 1.88065 0.00141 0.00119 0.00514 0.00636 1.88701 A45 1.91874 0.00000 -0.00027 0.00122 0.00094 1.91968 A46 1.82348 -0.00036 -0.00030 0.00164 0.00130 1.82479 A47 1.89835 0.00056 -0.00059 0.00207 0.00149 1.89985 A48 1.93729 -0.00056 0.00021 -0.00405 -0.00383 1.93346 A49 2.04512 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-0.00000 -0.00198 -0.01595 -0.01792 2.68068 D154 -0.72943 0.00064 -0.02987 0.05985 0.02991 -0.69952 D155 -2.67732 0.00073 -0.03168 0.05517 0.02356 -2.65376 D156 1.45341 -0.00010 -0.02831 0.04790 0.01962 1.47303 D157 -0.99157 -0.00038 -0.00341 -0.00150 -0.00492 -0.99649 D158 2.24151 -0.00006 -0.00665 0.02580 0.01915 2.26066 D159 1.08992 -0.00010 -0.00350 0.00277 -0.00072 1.08920 D160 -1.96018 0.00022 -0.00673 0.03007 0.02334 -1.93684 D161 -3.11745 -0.00016 -0.00281 -0.00039 -0.00319 -3.12064 D162 0.11563 0.00016 -0.00604 0.02691 0.02087 0.13651 D163 -0.18075 -0.00002 -0.00416 0.01358 0.00945 -0.17130 D164 -2.36800 -0.00025 -0.00351 0.00942 0.00592 -2.36208 D165 1.88964 -0.00001 -0.00411 0.01374 0.00965 1.89929 D166 0.59555 -0.00019 0.00009 0.04453 0.04465 0.64021 D167 -2.60599 -0.00067 -0.00422 0.05718 0.05300 -2.55300 D168 2.65072 0.00002 -0.00136 0.04164 0.04025 2.69098 D169 -0.55082 -0.00045 -0.00567 0.05429 0.04859 -0.50223 D170 -1.55622 -0.00002 -0.00067 0.05121 0.05053 -1.50569 D171 1.52542 -0.00049 -0.00498 0.06385 0.05887 1.58429 D172 -0.89841 0.00093 0.00110 0.02508 0.02624 -0.87217 D173 -3.07585 -0.00120 0.00275 0.02599 0.02876 -3.04709 D174 1.17938 -0.00069 0.00314 0.01462 0.01776 1.19714 D175 3.03576 0.00057 -0.00368 0.02867 0.02506 3.06082 D176 0.31793 -0.00105 0.00231 -0.03200 -0.02976 0.28817 D177 -0.14224 0.00082 -0.00188 0.02887 0.02706 -0.11518 D178 -2.86006 -0.00080 0.00411 -0.03180 -0.02776 -2.88782 D179 2.82258 0.00138 0.00316 0.00416 0.00735 2.82993 D180 0.57729 -0.00159 0.00249 -0.00743 -0.00498 0.57231 D181 -1.27099 0.00093 0.00311 0.00234 0.00546 -1.26553 D182 0.03002 -0.00014 0.00409 -0.01227 -0.00817 0.02185 D183 -2.23502 -0.00044 0.00363 -0.00777 -0.00416 -2.23918 D184 2.23576 -0.00002 0.00443 -0.01812 -0.01368 2.22209 D185 2.76463 -0.00109 0.00964 -0.02440 -0.01472 2.74991 D186 0.57322 -0.00303 0.01050 -0.04187 -0.03138 0.54184 D187 -1.65286 -0.00044 0.01003 -0.02407 -0.01408 -1.66694 D188 2.07439 -0.00021 0.00368 0.01316 0.01684 2.09123 D189 -0.19634 0.00024 0.00314 0.02064 0.02379 -0.17255 D190 -2.42929 -0.00021 0.00249 0.02014 0.02261 -2.40667 D191 -1.77371 -0.00027 0.00140 -0.02646 -0.02505 -1.79876 D192 0.40524 -0.00041 0.00060 -0.01994 -0.01939 0.38585 D193 2.67276 -0.00133 0.00177 -0.03317 -0.03136 2.64141 D194 2.88644 -0.00132 0.00278 -0.03618 -0.03340 2.85304 D195 -1.20458 -0.00168 0.00316 -0.04066 -0.03749 -1.24207 D196 1.00926 -0.00085 0.00378 -0.03526 -0.03150 0.97776 Item Value Threshold Converged? Maximum Force 0.004940 0.002500 NO RMS Force 0.000940 0.001667 YES Maximum Displacement 0.482296 0.010000 NO RMS Displacement 0.126762 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H28N7O14P2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.979002 -3.970111 0.429289 2 6 0 2.160123 -3.407934 1.691368 3 6 0 0.868323 -3.617547 -0.316694 4 6 0 0.144311 -2.147963 1.393379 5 6 0 5.050663 -1.140971 0.676276 6 6 0 2.351740 0.833248 -2.108662 7 6 0 -0.586461 3.730833 -0.194187 8 6 0 -4.611133 -1.424178 0.142948 9 6 0 1.237180 -2.476332 2.182548 10 6 0 3.505473 -0.831972 -1.477002 11 6 0 4.177584 -2.052378 -1.262793 12 6 0 3.717965 0.159693 -0.513459 13 6 0 0.913643 3.860591 -0.003243 14 6 0 -3.351357 -1.729379 -0.639792 15 6 0 1.669611 4.368154 -1.239625 16 6 0 -3.363311 -3.011729 -1.497174 17 6 0 3.082837 3.783941 -1.003521 18 6 0 -1.846608 -3.451762 -1.490416 19 6 0 2.808000 2.484691 -0.212844 20 6 0 -1.217594 -2.344952 -0.625989 21 6 0 1.535781 -1.850652 3.533411 22 7 0 4.030185 -3.126466 -2.090259 23 7 0 0.577151 -1.049576 4.068151 24 7 0 4.943068 -2.186174 -0.164462 25 7 0 4.476242 0.062208 0.582893 26 7 0 2.641147 -0.393431 -2.466401 27 7 0 2.973079 1.244706 -0.941079 28 7 0 -0.031040 -2.737793 0.185613 29 8 0 1.659794 5.787827 -1.268130 30 8 0 -3.875110 -2.864360 -2.800998 31 8 0 3.806545 4.645669 -0.149373 32 8 0 -1.263886 -3.434615 -2.768778 33 8 0 -1.741280 1.236603 2.500932 34 8 0 -5.868730 1.992104 0.632471 35 8 0 2.617304 -2.059939 4.057879 36 8 0 -1.333807 0.711281 -0.005998 37 8 0 -4.528674 1.119486 -1.435535 38 8 0 1.444538 2.559493 0.231845 39 8 0 -2.241049 -1.951312 0.253146 40 8 0 -1.154967 3.138044 1.008829 41 8 0 -4.518587 -0.161527 0.846053 42 8 0 -3.417968 2.097377 0.773322 43 15 0 -1.837693 1.704454 0.961915 44 15 0 -4.593142 1.227358 0.035322 45 1 0 2.706390 -4.651617 0.007193 46 1 0 3.027431 -3.639815 2.299236 47 1 0 0.682469 -3.981303 -1.319266 48 1 0 -0.592483 -1.396181 1.639845 49 1 0 5.689765 -1.298168 1.541037 50 1 0 1.676077 1.483312 -2.647358 51 1 0 -1.051638 4.710344 -0.320656 52 1 0 -0.806560 3.093398 -1.054962 53 1 0 -4.777868 -2.167462 0.925057 54 1 0 -5.463889 -1.424263 -0.542946 55 1 0 1.128203 4.527723 0.842663 56 1 0 -3.116051 -0.865029 -1.274772 57 1 0 1.222031 3.950291 -2.152433 58 1 0 -3.964772 -3.784596 -1.012061 59 1 0 3.634410 3.591313 -1.934535 60 1 0 -1.744433 -4.437427 -1.012223 61 1 0 3.490332 2.430461 0.638924 62 1 0 -0.902491 -1.509082 -1.261715 63 1 0 4.739035 -3.843011 -2.008283 64 1 0 3.682682 -2.947428 -3.022113 65 1 0 0.754910 -0.696448 4.998977 66 1 0 -0.380251 -1.043581 3.750427 67 1 0 1.837155 6.088643 -2.173710 68 1 0 -3.609254 -2.003879 -3.164709 69 1 0 3.510446 5.551767 -0.356279 70 1 0 -1.931142 -3.782820 -3.388446 71 1 0 -1.811242 1.986670 3.116132 72 1 0 -6.463162 2.277887 -0.080985 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0809086 0.0631474 0.0468974 724 basis functions, 1392 primitive gaussians, 724 cartesian basis functions 172 alpha electrons 172 beta electrons nuclear repulsion energy 6702.4091401288 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2936.11269429 A.U. after 13 cycles Convg = 0.3025D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006864138 RMS 0.001030305 Step number 30 out of a maximum of 413 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.82D-01 RLast= 3.12D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00116 0.00238 0.00305 0.00341 0.00564 Eigenvalues --- 0.00693 0.00766 0.00882 0.01085 0.01256 Eigenvalues --- 0.01293 0.01399 0.01622 0.01731 0.01881 Eigenvalues --- 0.01917 0.01954 0.01971 0.02011 0.02038 Eigenvalues --- 0.02048 0.02063 0.02120 0.02135 0.02190 Eigenvalues --- 0.02230 0.02267 0.02325 0.02357 0.02445 Eigenvalues --- 0.02455 0.02703 0.02872 0.02890 0.03031 Eigenvalues --- 0.03098 0.03193 0.03354 0.03549 0.03732 Eigenvalues --- 0.03864 0.04112 0.04176 0.04180 0.04306 Eigenvalues --- 0.04593 0.04702 0.04896 0.04952 0.05077 Eigenvalues --- 0.05153 0.05335 0.05406 0.05471 0.05501 Eigenvalues --- 0.05533 0.05571 0.05612 0.05635 0.05721 Eigenvalues --- 0.05932 0.05981 0.06005 0.06194 0.06307 Eigenvalues --- 0.06576 0.06957 0.07039 0.07966 0.08220 Eigenvalues --- 0.08438 0.08496 0.09264 0.10019 0.10536 Eigenvalues --- 0.11667 0.12013 0.13167 0.13474 0.13856 Eigenvalues --- 0.14031 0.14495 0.14606 0.14713 0.15346 Eigenvalues --- 0.15805 0.15895 0.15920 0.15946 0.15979 Eigenvalues --- 0.15986 0.15992 0.15993 0.16001 0.16003 Eigenvalues --- 0.16006 0.16021 0.16044 0.16058 0.16136 Eigenvalues --- 0.16365 0.16473 0.16805 0.17139 0.17918 Eigenvalues --- 0.18128 0.18974 0.19061 0.19505 0.19621 Eigenvalues --- 0.20590 0.21182 0.21787 0.21915 0.22121 Eigenvalues --- 0.22465 0.23032 0.23450 0.23567 0.23674 Eigenvalues --- 0.23704 0.24310 0.24709 0.24942 0.24966 Eigenvalues --- 0.24976 0.25010 0.25040 0.25115 0.25642 Eigenvalues --- 0.25761 0.26522 0.26997 0.27709 0.27969 Eigenvalues --- 0.28179 0.28303 0.29337 0.30324 0.32011 Eigenvalues --- 0.33850 0.33995 0.34073 0.34181 0.34187 Eigenvalues --- 0.34229 0.34234 0.34252 0.34330 0.34336 Eigenvalues --- 0.34569 0.34938 0.35774 0.37620 0.37988 Eigenvalues --- 0.38367 0.39022 0.39745 0.39797 0.40118 Eigenvalues --- 0.40768 0.41191 0.41430 0.41585 0.42771 Eigenvalues --- 0.43232 0.43635 0.43701 0.43798 0.43903 Eigenvalues --- 0.44184 0.44280 0.44622 0.44658 0.45251 Eigenvalues --- 0.46853 0.49070 0.49548 0.50207 0.50397 Eigenvalues --- 0.50999 0.51160 0.51353 0.51385 0.51522 Eigenvalues --- 0.51972 0.53084 0.53659 0.55392 0.55856 Eigenvalues --- 0.56600 0.58189 0.60942 0.61050 0.61263 Eigenvalues --- 0.62953 0.64596 0.66472 0.72322 0.76884 Eigenvalues --- 0.78588 0.84567 0.91468 0.94381 0.96273 Eigenvalues --- 0.96693 0.98971 0.99382 1.00577 1.47625 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.798 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.81418 0.18582 Cosine: 0.997 > 0.970 Length: 1.003 GDIIS step was calculated using 2 of the last 30 vectors. Iteration 1 RMS(Cart)= 0.44059258 RMS(Int)= 0.01518013 Iteration 2 RMS(Cart)= 0.09045716 RMS(Int)= 0.00054357 Iteration 3 RMS(Cart)= 0.00190511 RMS(Int)= 0.00020759 Iteration 4 RMS(Cart)= 0.00000125 RMS(Int)= 0.00020759 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020759 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63323 0.00003 0.00022 -0.00361 -0.00338 2.62985 R2 2.61466 -0.00018 0.00004 -0.00053 -0.00047 2.61419 R3 2.04554 -0.00014 0.00041 -0.00328 -0.00287 2.04267 R4 2.64627 0.00042 -0.00016 0.00285 0.00269 2.64895 R5 2.04885 0.00046 0.00030 -0.00100 -0.00070 2.04814 R6 2.55996 -0.00064 0.00024 -0.00362 -0.00337 2.55659 R7 2.04581 0.00104 0.00006 0.00294 0.00300 2.04881 R8 2.62187 -0.00071 0.00012 -0.00191 -0.00180 2.62007 R9 2.56150 0.00011 -0.00043 0.00500 0.00457 2.56607 R10 2.04299 0.00023 0.00036 -0.00297 -0.00261 2.04038 R11 2.54297 0.00063 -0.00085 0.00866 0.00782 2.55080 R12 2.52568 -0.00022 0.00029 -0.00275 -0.00243 2.52325 R13 2.05362 0.00031 0.00020 -0.00012 0.00008 2.05370 R14 2.47581 -0.00031 -0.00034 0.00161 0.00129 2.47710 R15 2.61753 0.00006 0.00031 -0.00173 -0.00139 2.61614 R16 2.04344 0.00043 0.00016 0.00005 0.00022 2.04366 R17 2.86816 -0.00071 -0.00137 0.00910 0.00773 2.87589 R18 2.75268 -0.00099 0.00054 -0.00385 -0.00332 2.74936 R19 2.06303 0.00020 0.00006 -0.00054 -0.00048 2.06255 R20 2.06638 -0.00007 -0.00002 -0.00019 -0.00020 2.06618 R21 2.86146 -0.00144 -0.00070 0.00550 0.00479 2.86626 R22 2.73665 -0.00163 -0.00010 -0.00242 -0.00253 2.73412 R23 2.06315 0.00022 -0.00006 0.00108 0.00102 2.06417 R24 2.06806 -0.00014 -0.00014 0.00125 0.00112 2.06917 R25 2.86932 0.00020 0.00012 0.00001 0.00013 2.86945 R26 2.66378 -0.00131 0.00044 -0.00695 -0.00653 2.65725 R27 2.64357 0.00041 -0.00031 0.00327 0.00291 2.64648 R28 2.61731 0.00058 0.00036 -0.00108 -0.00074 2.61657 R29 2.57730 0.00449 -0.00074 0.01438 0.01364 2.59095 R30 2.54250 -0.00179 -0.00010 -0.00202 -0.00214 2.54036 R31 2.52579 -0.00085 -0.00004 -0.00078 -0.00080 2.52499 R32 2.61505 0.00070 0.00052 -0.00289 -0.00237 2.61268 R33 2.90167 -0.00040 -0.00029 -0.00043 -0.00061 2.90106 R34 2.69243 0.00026 -0.00013 0.00183 0.00195 2.69438 R35 2.07583 0.00018 0.00011 -0.00006 0.00005 2.07588 R36 2.91513 0.00093 0.00187 -0.01252 -0.01069 2.90443 R37 2.72499 -0.00256 0.00096 -0.01245 -0.01169 2.71331 R38 2.07498 0.00028 0.00029 -0.00287 -0.00258 2.07240 R39 2.92405 0.00059 0.00065 -0.00290 -0.00242 2.92163 R40 2.68340 -0.00088 -0.00017 -0.00250 -0.00266 2.68073 R41 2.07712 0.00022 -0.00007 0.00119 0.00113 2.07824 R42 2.98437 0.00058 0.00050 -0.00852 -0.00782 2.97655 R43 2.66151 -0.00167 -0.00177 0.01445 0.01268 2.67418 R44 2.06527 0.00053 -0.00085 0.01166 0.01081 2.07608 R45 2.92068 -0.00020 0.00040 -0.00162 -0.00144 2.91924 R46 2.66973 -0.00155 -0.00039 -0.00263 -0.00302 2.66671 R47 2.07709 0.00017 0.00000 0.00064 0.00064 2.07772 R48 2.90792 -0.00011 -0.00196 0.01575 0.01391 2.92183 R49 2.65509 0.00030 0.00162 -0.01335 -0.01174 2.64336 R50 2.07925 -0.00035 -0.00034 0.00226 0.00192 2.08117 R51 2.73530 0.00126 -0.00065 0.00712 0.00647 2.74178 R52 2.71383 -0.00131 0.00017 -0.00297 -0.00275 2.71108 R53 2.06493 0.00015 0.00008 0.00006 0.00015 2.06508 R54 2.81622 -0.00187 0.00051 -0.00286 -0.00234 2.81387 R55 2.65592 -0.00322 -0.00074 -0.00150 -0.00237 2.65354 R56 2.07192 0.00085 0.00005 0.00378 0.00383 2.07575 R57 2.56797 0.00136 0.00077 -0.00075 0.00002 2.56799 R58 2.30559 0.00023 -0.00018 0.00078 0.00060 2.30619 R59 1.91099 0.00112 -0.00000 0.00256 0.00256 1.91354 R60 1.90962 0.00124 -0.00002 0.00309 0.00307 1.91269 R61 1.91109 0.00065 0.00031 -0.00058 -0.00027 1.91082 R62 1.90629 0.00058 0.00029 -0.00082 -0.00053 1.90575 R63 1.83413 -0.00012 -0.00020 0.00085 0.00065 1.83478 R64 1.83546 0.00068 0.00042 -0.00220 -0.00178 1.83368 R65 1.84333 -0.00005 -0.00012 0.00079 0.00067 1.84400 R66 1.84233 0.00025 -0.00060 0.00738 0.00679 1.84911 R67 3.04519 -0.00265 0.00023 -0.00184 -0.00161 3.04358 R68 1.83796 0.00116 0.00023 0.00041 0.00065 1.83861 R69 3.02861 -0.00140 -0.00061 0.00181 0.00119 3.02980 R70 1.83609 0.00103 0.00021 0.00041 0.00062 1.83671 R71 2.78832 -0.00082 0.00015 -0.00355 -0.00340 2.78493 R72 2.78964 0.00123 -0.00020 0.00367 0.00347 2.79311 R73 3.00193 0.00241 -0.00106 0.00899 0.00793 3.00986 R74 3.04231 -0.00132 -0.00059 0.00374 0.00315 3.04546 R75 3.09778 -0.00047 0.00038 0.00753 0.00790 3.10568 R76 3.09512 -0.00350 0.00050 -0.00527 -0.00477 3.09035 A1 2.08273 0.00019 -0.00017 0.00204 0.00178 2.08451 A2 2.11746 0.00029 0.00021 0.00049 0.00051 2.11797 A3 2.08244 -0.00049 0.00006 -0.00372 -0.00384 2.07860 A4 2.09488 -0.00007 -0.00015 0.00171 0.00157 2.09645 A5 2.12409 0.00009 0.00056 -0.00324 -0.00272 2.12137 A6 2.06333 -0.00001 -0.00033 0.00190 0.00154 2.06487 A7 2.09266 -0.00040 0.00007 -0.00096 -0.00085 2.09182 A8 2.15495 0.00087 0.00058 -0.00043 0.00010 2.15505 A9 2.03490 -0.00046 -0.00066 0.00180 0.00109 2.03599 A10 2.10102 -0.00004 -0.00037 0.00311 0.00276 2.10378 A11 2.17941 0.00039 -0.00045 0.00544 0.00498 2.18439 A12 2.00155 -0.00034 0.00093 -0.00830 -0.00739 1.99416 A13 2.24106 0.00017 0.00070 -0.00565 -0.00498 2.23608 A14 2.01731 -0.00034 -0.00055 0.00358 0.00305 2.02037 A15 2.02481 0.00017 -0.00015 0.00207 0.00193 2.02674 A16 1.99238 0.00025 -0.00020 0.00223 0.00200 1.99438 A17 2.17107 0.00018 0.00040 -0.00014 0.00025 2.17131 A18 2.11957 -0.00041 -0.00019 -0.00188 -0.00210 2.11747 A19 1.89297 0.00053 -0.00259 0.02439 0.02157 1.91455 A20 1.93800 0.00048 0.00191 -0.01429 -0.01228 1.92572 A21 1.92603 -0.00069 -0.00110 0.00941 0.00795 1.93398 A22 1.86973 -0.00119 0.00152 -0.02734 -0.02570 1.84404 A23 1.91169 0.00093 -0.00072 0.01726 0.01614 1.92784 A24 1.92418 -0.00004 0.00093 -0.00939 -0.00838 1.91580 A25 1.95362 -0.00271 -0.00208 0.01751 0.01528 1.96890 A26 1.93922 -0.00044 0.00139 -0.02036 -0.01887 1.92035 A27 1.90105 0.00156 -0.00130 0.02059 0.01916 1.92021 A28 1.82921 0.00011 0.00106 -0.01179 -0.01067 1.81853 A29 1.93281 0.00162 0.00036 -0.00147 -0.00147 1.93134 A30 1.90702 -0.00017 0.00073 -0.00655 -0.00574 1.90128 A31 2.06814 -0.00017 0.00043 -0.00451 -0.00407 2.06407 A32 2.04495 0.00006 -0.00013 -0.00292 -0.00307 2.04187 A33 2.16932 0.00010 -0.00021 0.00683 0.00659 2.17591 A34 2.02265 0.00009 -0.00001 -0.00072 -0.00079 2.02186 A35 2.31888 -0.00024 0.00002 0.00005 0.00016 2.31905 A36 1.94161 0.00016 0.00000 0.00069 0.00066 1.94227 A37 2.13898 -0.00067 -0.00004 -0.00213 -0.00212 2.13686 A38 2.07308 0.00076 -0.00016 0.00421 0.00392 2.07700 A39 2.06969 -0.00006 0.00033 -0.00269 -0.00231 2.06738 A40 2.21361 -0.00039 0.00024 -0.00258 -0.00241 2.21120 A41 1.83507 -0.00042 -0.00009 -0.00055 -0.00074 1.83433 A42 2.23450 0.00081 -0.00015 0.00322 0.00308 2.23758 A43 1.99716 -0.00062 0.00119 -0.01057 -0.00918 1.98797 A44 1.88701 -0.00020 -0.00118 0.01197 0.01083 1.89784 A45 1.91968 0.00033 -0.00018 0.00282 0.00253 1.92222 A46 1.82479 0.00008 -0.00024 -0.00753 -0.00800 1.81679 A47 1.89985 -0.00015 -0.00028 -0.00076 -0.00106 1.89878 A48 1.93346 0.00060 0.00071 0.00406 0.00478 1.93823 A49 2.03578 0.00069 0.00174 -0.01772 -0.01546 2.02032 A50 1.92998 -0.00259 -0.00019 -0.01748 -0.01746 1.91253 A51 1.89501 0.00092 -0.00144 0.02442 0.02286 1.91787 A52 1.79486 0.00123 -0.00150 0.01951 0.01730 1.81216 A53 1.91200 -0.00037 0.00078 -0.01235 -0.01168 1.90031 A54 1.89046 0.00005 0.00064 0.00369 0.00459 1.89505 A55 1.77419 -0.00050 -0.00131 -0.00582 -0.00780 1.76638 A56 1.92116 -0.00033 0.00018 0.00246 0.00294 1.92410 A57 1.92042 0.00047 0.00054 -0.00109 -0.00043 1.91999 A58 1.96801 0.00041 0.00024 0.00055 0.00099 1.96901 A59 1.93381 0.00016 -0.00011 0.00453 0.00458 1.93839 A60 1.93970 -0.00022 0.00035 -0.00097 -0.00077 1.93893 A61 1.79446 -0.00209 -0.00162 0.01112 0.00891 1.80337 A62 2.01569 0.00121 0.00460 -0.03738 -0.03263 1.98306 A63 1.92348 0.00076 0.00144 -0.00733 -0.00557 1.91791 A64 1.96288 0.00148 0.00080 -0.00206 -0.00121 1.96166 A65 1.90667 -0.00006 0.00156 -0.01571 -0.01402 1.89265 A66 1.85973 -0.00127 -0.00643 0.04862 0.04213 1.90186 A67 1.80600 -0.00027 -0.00013 -0.01369 -0.01469 1.79131 A68 1.90691 0.00061 -0.00013 0.00913 0.00916 1.91607 A69 1.97713 -0.00035 -0.00051 0.00090 0.00066 1.97779 A70 1.86978 -0.00014 -0.00025 0.00059 0.00059 1.87037 A71 1.95545 -0.00012 -0.00033 0.00188 0.00184 1.95729 A72 1.94115 0.00025 0.00125 0.00056 0.00161 1.94276 A73 1.76662 0.00054 0.00005 0.01022 0.00977 1.77639 A74 1.97254 0.00048 0.00187 -0.00947 -0.00792 1.96462 A75 1.91840 -0.00060 -0.00021 -0.00083 -0.00087 1.91753 A76 1.91007 -0.00020 -0.00374 0.03485 0.03137 1.94144 A77 1.94146 -0.00070 0.00102 -0.02913 -0.02800 1.91346 A78 1.94749 0.00045 0.00090 -0.00495 -0.00395 1.94353 A79 2.02916 -0.00303 -0.00034 -0.00951 -0.00957 2.01959 A80 1.85819 0.00033 -0.00048 0.00053 -0.00058 1.85761 A81 1.90652 0.00048 0.00015 -0.00211 -0.00189 1.90464 A82 1.88461 0.00160 0.00009 0.00827 0.00858 1.89319 A83 1.85297 0.00106 0.00047 0.00213 0.00244 1.85540 A84 1.93271 -0.00043 0.00014 0.00102 0.00136 1.93408 A85 2.02839 0.00234 -0.00040 -0.00174 -0.00196 2.02643 A86 1.82882 0.00013 -0.00035 0.00412 0.00300 1.83182 A87 1.91783 -0.00080 0.00220 -0.01686 -0.01461 1.90321 A88 1.88911 -0.00219 0.00208 -0.02959 -0.02732 1.86179 A89 1.86284 -0.00042 -0.00194 0.01680 0.01484 1.87768 A90 1.93740 0.00097 -0.00164 0.02872 0.02742 1.96482 A91 2.04236 0.00124 -0.00088 0.01835 0.01738 2.05973 A92 2.07840 -0.00051 0.00035 -0.00569 -0.00544 2.07296 A93 2.16193 -0.00073 0.00052 -0.01189 -0.01147 2.15046 A94 2.01872 -0.00042 0.00034 -0.01081 -0.01102 2.00769 A95 2.04554 -0.00086 0.00041 -0.01435 -0.01449 2.03105 A96 2.02789 0.00003 0.00087 -0.01402 -0.01387 2.01402 A97 2.03089 -0.00060 -0.00134 0.00476 0.00208 2.03298 A98 2.15207 0.00140 -0.00187 0.02646 0.02326 2.17533 A99 2.04277 -0.00030 -0.00035 0.00296 0.00123 2.04400 A100 2.06948 -0.00057 -0.00015 -0.00099 -0.00126 2.06822 A101 1.94636 -0.00006 -0.00061 0.00531 0.00467 1.95103 A102 1.81239 -0.00011 0.00024 -0.00262 -0.00244 1.80995 A103 1.84318 0.00012 0.00006 -0.00012 -0.00011 1.84307 A104 2.24901 -0.00205 -0.00027 -0.00454 -0.00482 2.24420 A105 2.18659 0.00194 0.00052 0.00288 0.00337 2.18996 A106 2.12597 0.00050 0.00022 -0.00149 -0.00132 2.12465 A107 2.09191 -0.00046 -0.00058 0.00351 0.00281 2.09473 A108 2.06410 -0.00006 0.00028 -0.00311 -0.00294 2.06116 A109 1.90427 0.00006 -0.00009 0.00380 0.00370 1.90798 A110 1.91760 -0.00258 -0.00344 0.02342 0.01998 1.93758 A111 1.85756 -0.00023 0.00023 -0.00448 -0.00425 1.85331 A112 1.86512 0.00082 0.00144 -0.01004 -0.00860 1.85652 A113 1.95616 0.00153 -0.00093 0.02099 0.02006 1.97621 A114 1.93231 0.00025 0.00027 0.00171 0.00198 1.93429 A115 1.92863 -0.00012 -0.00061 0.00097 -0.00028 1.92835 A116 1.78899 0.00051 -0.00245 0.03772 0.03426 1.82324 A117 2.10668 0.00450 0.00284 -0.00875 -0.00592 2.10076 A118 2.09986 0.00686 -0.00086 0.01635 0.01549 2.11535 A119 2.23470 -0.00195 -0.00325 -0.00375 -0.00700 2.22770 A120 1.99396 -0.00065 -0.00116 0.00641 0.00513 1.99908 A121 1.78042 -0.00096 -0.00171 0.00586 0.00405 1.78447 A122 1.81022 0.00163 -0.00029 0.00195 0.00167 1.81189 A123 2.07150 0.00157 -0.00022 0.01885 0.01848 2.08999 A124 1.99882 -0.00110 0.00102 -0.01141 -0.01033 1.98850 A125 1.77358 -0.00039 0.00239 -0.02428 -0.02188 1.75170 A126 2.02737 0.00036 0.00060 -0.00624 -0.00564 2.02172 A127 1.83473 -0.00216 0.00086 -0.00961 -0.00876 1.82597 A128 1.72108 0.00088 -0.00072 0.00266 0.00196 1.72304 A129 2.02272 0.00214 -0.00034 0.00449 0.00410 2.02682 A130 2.04478 0.00016 0.00098 -0.00232 -0.00138 2.04340 A131 1.77024 -0.00200 -0.00163 0.01192 0.01028 1.78052 D1 -0.02170 0.00037 0.00103 0.00879 0.00982 -0.01188 D2 -3.11736 0.00003 -0.00126 -0.00062 -0.00187 -3.11923 D3 3.08386 0.00022 0.00553 -0.02999 -0.02451 3.05935 D4 -0.01180 -0.00011 0.00324 -0.03940 -0.03620 -0.04799 D5 -0.00442 -0.00040 0.00081 -0.01553 -0.01472 -0.01914 D6 3.09636 0.00003 0.00069 -0.00307 -0.00240 3.09397 D7 -3.11071 -0.00028 -0.00360 0.02238 0.01874 -3.09197 D8 -0.00993 0.00016 -0.00372 0.03484 0.03106 0.02113 D9 0.01400 -0.00009 -0.00222 0.00131 -0.00090 0.01310 D10 -3.08712 -0.00009 -0.00510 0.01658 0.01143 -3.07569 D11 3.11124 0.00023 0.00002 0.01026 0.01031 3.12155 D12 0.01012 0.00024 -0.00287 0.02553 0.02263 0.03275 D13 0.03941 0.00017 -0.00145 0.01207 0.01061 0.05002 D14 3.12751 -0.00040 -0.00305 -0.01241 -0.01551 3.11200 D15 -3.06411 -0.00027 -0.00136 0.00050 -0.00087 -3.06499 D16 0.02399 -0.00083 -0.00297 -0.02398 -0.02699 -0.00301 D17 0.01994 -0.00016 0.00161 -0.00498 -0.00338 0.01656 D18 3.11794 -0.00017 0.00471 -0.02170 -0.01700 3.10094 D19 -3.06601 -0.00024 -0.00136 -0.01043 -0.01183 -3.07784 D20 0.03199 -0.00025 0.00175 -0.02715 -0.02545 0.00654 D21 -0.04743 0.00011 0.00022 -0.00173 -0.00151 -0.04894 D22 -3.13635 0.00068 0.00183 0.02217 0.02396 -3.11239 D23 3.04393 0.00020 0.00287 0.00357 0.00641 3.05034 D24 -0.04499 0.00077 0.00448 0.02747 0.03188 -0.01312 D25 0.00951 -0.00018 -0.00163 0.00899 0.00733 0.01684 D26 -3.12963 -0.00021 -0.00137 0.00621 0.00481 -3.12482 D27 -0.00297 0.00039 0.00026 0.01249 0.01272 0.00975 D28 3.13616 0.00042 0.00001 0.01528 0.01526 -3.13177 D29 0.00309 0.00025 0.00143 -0.00892 -0.00749 -0.00440 D30 -3.11862 -0.00040 0.00080 -0.02070 -0.01993 -3.13855 D31 -0.01243 -0.00048 -0.00046 -0.00598 -0.00644 -0.01887 D32 -3.05614 -0.00081 -0.00427 0.01354 0.00920 -3.04695 D33 3.10993 0.00016 0.00016 0.00543 0.00560 3.11554 D34 0.06622 -0.00017 -0.00366 0.02495 0.02124 0.08746 D35 3.05939 0.00145 0.00354 0.21036 0.21391 -3.00989 D36 1.03412 0.00185 0.00394 0.21796 0.22211 1.25622 D37 -1.07911 0.00105 0.00390 0.20385 0.20783 -0.87128 D38 -1.17382 0.00060 0.00490 0.18367 0.18848 -0.98534 D39 3.08410 0.00100 0.00530 0.19128 0.19667 -3.00242 D40 0.97087 0.00020 0.00526 0.17717 0.18240 1.15326 D41 0.96525 0.00040 0.00663 0.16845 0.17491 1.14017 D42 -1.06002 0.00080 0.00703 0.17606 0.18311 -0.87691 D43 3.10994 -0.00000 0.00700 0.16195 0.16883 -3.00442 D44 -2.00618 0.00171 0.00265 0.05587 0.05830 -1.94788 D45 2.18386 0.00151 0.00097 0.07486 0.07582 2.25969 D46 0.09688 0.00174 -0.00064 0.09245 0.09203 0.18891 D47 -3.08147 -0.00201 0.00309 -0.05184 -0.04886 -3.13033 D48 1.15978 -0.00213 0.00403 -0.05216 -0.04817 1.11161 D49 -0.91201 -0.00123 0.00424 -0.06132 -0.05726 -0.96927 D50 1.16330 -0.00015 0.00221 -0.03507 -0.03288 1.13043 D51 -0.87863 -0.00027 0.00314 -0.03539 -0.03219 -0.91082 D52 -2.95042 0.00064 0.00335 -0.04455 -0.04128 -2.99170 D53 -0.93827 -0.00067 0.00129 -0.02760 -0.02619 -0.96446 D54 -2.98020 -0.00079 0.00222 -0.02792 -0.02550 -3.00571 D55 1.23119 0.00012 0.00243 -0.03708 -0.03459 1.19659 D56 1.27107 0.00237 -0.00413 0.08996 0.08582 1.35689 D57 -2.90843 0.00043 -0.00294 0.06755 0.06457 -2.84386 D58 -0.85400 0.00110 -0.00130 0.05242 0.05116 -0.80284 D59 -3.03085 -0.00072 0.00632 -0.07743 -0.07109 -3.10193 D60 0.14343 -0.00075 0.00667 -0.10207 -0.09543 0.04800 D61 0.15380 -0.00070 0.00325 -0.06088 -0.05759 0.09621 D62 -2.95511 -0.00073 0.00360 -0.08551 -0.08194 -3.03705 D63 3.09978 0.00104 0.00208 0.01807 0.02016 3.11994 D64 0.01658 0.00058 -0.00090 0.03067 0.02981 0.04638 D65 -0.03075 0.00060 0.00067 0.01470 0.01539 -0.01536 D66 -3.11396 0.00015 -0.00231 0.02729 0.02504 -3.08892 D67 -0.01106 -0.00036 -0.00052 -0.00872 -0.00926 -0.02032 D68 3.13525 -0.00069 0.00054 -0.02730 -0.02675 3.10850 D69 3.12184 -0.00002 0.00059 -0.00606 -0.00551 3.11632 D70 -0.01504 -0.00034 0.00164 -0.02465 -0.02300 -0.03804 D71 3.13854 0.00049 -0.00052 0.02404 0.02348 -3.12117 D72 0.00762 0.00007 -0.00188 0.02079 0.01888 0.02650 D73 2.84681 -0.00124 0.00318 -0.05390 -0.05050 2.79631 D74 0.35291 0.00060 0.00043 0.00937 0.00959 0.36250 D75 -0.35306 -0.00076 0.00615 -0.06625 -0.05990 -0.41296 D76 -2.84696 0.00108 0.00339 -0.00298 0.00019 -2.84677 D77 -0.01604 -0.00035 0.00185 -0.03115 -0.02931 -0.04535 D78 -3.10159 -0.00076 -0.00100 -0.01907 -0.02004 -3.12163 D79 0.00405 -0.00010 0.00084 -0.01189 -0.01103 -0.00698 D80 3.13986 0.00030 -0.00046 0.01087 0.01044 -3.13289 D81 0.01578 0.00046 -0.00072 0.01791 0.01717 0.03295 D82 3.06402 0.00050 0.00287 -0.00123 0.00158 3.06560 D83 -3.12102 0.00014 0.00035 -0.00095 -0.00065 -3.12167 D84 -0.07278 0.00018 0.00394 -0.02009 -0.01625 -0.08903 D85 -2.69977 -0.00001 -0.00265 -0.03519 -0.03783 -2.73760 D86 1.49373 -0.00007 -0.00230 -0.03379 -0.03607 1.45766 D87 -0.64973 0.00011 -0.00322 -0.03348 -0.03679 -0.68652 D88 -0.63880 -0.00054 -0.00362 -0.03115 -0.03467 -0.67347 D89 -2.72848 -0.00060 -0.00326 -0.02975 -0.03292 -2.76140 D90 1.41124 -0.00042 -0.00419 -0.02944 -0.03363 1.37760 D91 1.42804 0.00012 -0.00305 -0.03078 -0.03385 1.39418 D92 -0.66165 0.00006 -0.00270 -0.02938 -0.03210 -0.69374 D93 -2.80511 0.00024 -0.00362 -0.02907 -0.03281 -2.83793 D94 2.65298 -0.00045 0.00429 -0.02564 -0.02147 2.63152 D95 0.51828 0.00034 0.00364 -0.01526 -0.01181 0.50646 D96 -1.52555 0.00018 0.00376 -0.01212 -0.00839 -1.53394 D97 -2.61502 0.00236 -0.00334 0.06826 0.06494 -2.55008 D98 1.52386 0.00131 -0.00587 0.08452 0.07876 1.60262 D99 -0.58426 0.00153 -0.00177 0.05280 0.05101 -0.53326 D100 -0.50009 0.00039 -0.00369 0.05033 0.04666 -0.45343 D101 -2.64439 -0.00066 -0.00622 0.06660 0.06048 -2.58391 D102 1.53067 -0.00044 -0.00212 0.03487 0.03273 1.56340 D103 1.50739 0.00090 -0.00338 0.05911 0.05552 1.56292 D104 -0.63691 -0.00015 -0.00591 0.07537 0.06934 -0.56757 D105 -2.74503 0.00007 -0.00182 0.04365 0.04159 -2.70344 D106 3.04300 0.00049 0.00608 -0.08802 -0.08231 2.96069 D107 0.85737 0.00031 0.00503 -0.06936 -0.06492 0.79245 D108 -1.16563 0.00012 0.00460 -0.06625 -0.06198 -1.22761 D109 0.52445 0.00065 0.00240 0.06055 0.06277 0.58721 D110 -1.46285 0.00068 0.00280 0.06276 0.06553 -1.39731 D111 2.64582 0.00014 0.00163 0.05441 0.05587 2.70169 D112 2.58066 0.00016 0.00195 0.06030 0.06212 2.64278 D113 0.59336 0.00019 0.00235 0.06251 0.06489 0.65825 D114 -1.58116 -0.00035 0.00119 0.05415 0.05523 -1.52593 D115 -1.51589 0.00031 0.00251 0.06297 0.06547 -1.45041 D116 2.78000 0.00034 0.00291 0.06518 0.06824 2.84824 D117 0.60548 -0.00020 0.00175 0.05682 0.05858 0.66406 D118 -2.78393 0.00001 0.00307 0.02986 0.03267 -2.75126 D119 1.53160 0.00059 0.00444 0.03518 0.03989 1.57149 D120 -0.65183 0.00023 0.00412 0.02951 0.03363 -0.61821 D121 0.00107 -0.00016 0.00104 -0.00919 -0.00801 -0.00693 D122 -2.03975 -0.00044 0.00459 -0.05177 -0.04701 -2.08676 D123 2.05511 -0.00093 0.00214 -0.03753 -0.03533 2.01979 D124 2.18038 0.00077 0.00605 -0.04863 -0.04256 2.13782 D125 0.13956 0.00048 0.00959 -0.09121 -0.08157 0.05799 D126 -2.04876 -0.00001 0.00715 -0.07697 -0.06988 -2.11864 D127 -2.04167 0.00006 -0.00045 0.00037 -0.00004 -2.04171 D128 2.20070 -0.00023 0.00310 -0.04222 -0.03905 2.16165 D129 0.01237 -0.00072 0.00065 -0.02798 -0.02736 -0.01499 D130 0.64823 -0.00015 -0.00639 0.04924 0.04285 0.69108 D131 -1.40399 0.00063 -0.00821 0.06288 0.05494 -1.34905 D132 2.79057 0.00067 -0.00647 0.05197 0.04523 2.83580 D133 1.85882 -0.00022 -0.00104 -0.06463 -0.06562 1.79320 D134 -0.24111 -0.00060 -0.00058 -0.06962 -0.07013 -0.31124 D135 -2.32880 -0.00054 -0.00055 -0.07001 -0.07041 -2.39920 D136 -2.41045 0.00029 -0.00134 -0.06035 -0.06176 -2.47220 D137 1.77281 -0.00010 -0.00088 -0.06535 -0.06627 1.70654 D138 -0.31488 -0.00004 -0.00085 -0.06573 -0.06654 -0.38142 D139 -0.27706 0.00043 -0.00016 -0.05809 -0.05820 -0.33526 D140 -2.37699 0.00005 0.00030 -0.06308 -0.06272 -2.43970 D141 1.81851 0.00011 0.00033 -0.06347 -0.06299 1.75552 D142 -0.58760 0.00017 -0.00871 0.08200 0.07287 -0.51473 D143 -2.53310 0.00026 -0.00838 0.09329 0.08533 -2.44777 D144 1.60780 0.00035 -0.00858 0.09023 0.08166 1.68946 D145 2.60096 -0.00142 0.00465 -0.07580 -0.07125 2.52971 D146 0.51720 -0.00011 0.00252 -0.04055 -0.03808 0.47912 D147 -1.56530 -0.00092 0.00354 -0.06816 -0.06458 -1.62988 D148 -1.59619 -0.00068 0.00523 -0.06643 -0.06108 -1.65726 D149 2.60324 0.00063 0.00310 -0.03118 -0.02791 2.57533 D150 0.52073 -0.00018 0.00412 -0.05879 -0.05441 0.46633 D151 0.56376 -0.00072 0.00444 -0.06814 -0.06374 0.50002 D152 -1.52000 0.00058 0.00231 -0.03289 -0.03057 -1.55057 D153 2.68068 -0.00023 0.00333 -0.06050 -0.05707 2.62361 D154 -0.69952 0.00091 -0.00556 0.16938 0.16365 -0.53587 D155 -2.65376 0.00011 -0.00438 0.14123 0.13705 -2.51671 D156 1.47303 0.00084 -0.00364 0.15707 0.15341 1.62643 D157 -0.99649 0.00003 0.00091 -0.00056 0.00061 -0.99588 D158 2.26066 -0.00021 -0.00356 0.02275 0.01943 2.28009 D159 1.08920 -0.00032 0.00013 0.00014 0.00000 1.08920 D160 -1.93684 -0.00056 -0.00434 0.02345 0.01882 -1.91802 D161 -3.12064 0.00056 0.00059 0.00668 0.00733 -3.11331 D162 0.13651 0.00032 -0.00388 0.02999 0.02615 0.16266 D163 -0.17130 0.00029 -0.00176 0.05349 0.05188 -0.11942 D164 -2.36208 0.00280 -0.00110 0.05972 0.05871 -2.30337 D165 1.89929 0.00083 -0.00179 0.05182 0.05002 1.94930 D166 0.64021 -0.00064 -0.00830 -0.04000 -0.04815 0.59206 D167 -2.55300 -0.00116 -0.00985 -0.06358 -0.07329 -2.62629 D168 2.69098 -0.00060 -0.00748 -0.05733 -0.06498 2.62600 D169 -0.50223 -0.00113 -0.00903 -0.08091 -0.09012 -0.59234 D170 -1.50569 -0.00085 -0.00939 -0.02998 -0.03933 -1.54503 D171 1.58429 -0.00137 -0.01094 -0.05355 -0.06447 1.51982 D172 -0.87217 0.00023 -0.00488 0.07179 0.06709 -0.80507 D173 -3.04709 -0.00142 -0.00534 0.08767 0.08232 -2.96477 D174 1.19714 -0.00016 -0.00330 0.06882 0.06566 1.26280 D175 3.06082 0.00042 -0.00466 0.02073 0.01626 3.07708 D176 0.28817 -0.00103 0.00553 -0.08514 -0.07973 0.20844 D177 -0.11518 0.00046 -0.00503 0.04683 0.04192 -0.07325 D178 -2.88782 -0.00100 0.00516 -0.05904 -0.05407 -2.94189 D179 2.82993 0.00069 -0.00137 0.01266 0.01130 2.84123 D180 0.57231 -0.00016 0.00092 -0.01988 -0.01897 0.55334 D181 -1.26553 0.00009 -0.00101 0.00368 0.00267 -1.26286 D182 0.02185 -0.00010 0.00152 -0.01560 -0.01406 0.00779 D183 -2.23918 -0.00140 0.00077 -0.00866 -0.00791 -2.24709 D184 2.22209 0.00093 0.00254 -0.01997 -0.01743 2.20466 D185 2.74991 0.00000 0.00274 -0.04940 -0.04656 2.70334 D186 0.54184 0.00062 0.00583 -0.07541 -0.06976 0.47208 D187 -1.66694 0.00135 0.00262 -0.05261 -0.04991 -1.71684 D188 2.09123 0.00148 -0.00313 0.00929 0.00617 2.09740 D189 -0.17255 0.00123 -0.00442 0.02251 0.01812 -0.15443 D190 -2.40667 0.00121 -0.00420 0.01340 0.00916 -2.39752 D191 -1.79876 0.00171 0.00466 -0.04516 -0.04049 -1.83925 D192 0.38585 0.00140 0.00360 -0.04272 -0.03921 0.34664 D193 2.64141 0.00240 0.00583 -0.04442 -0.03851 2.60290 D194 2.85304 0.00076 0.00621 -0.05929 -0.05309 2.79995 D195 -1.24207 0.00194 0.00697 -0.06642 -0.05946 -1.30153 D196 0.97776 0.00323 0.00585 -0.05260 -0.04675 0.93101 Item Value Threshold Converged? Maximum Force 0.006864 0.002500 NO RMS Force 0.001030 0.001667 YES Maximum Displacement 2.230914 0.010000 NO RMS Displacement 0.510436 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H28N7O14P2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.927891 -4.605889 1.376955 2 6 0 0.939073 -3.966950 2.613216 3 6 0 0.182346 -4.070708 0.341847 4 6 0 -0.521348 -2.287964 1.732296 5 6 0 4.895989 -1.886626 0.319336 6 6 0 2.870012 1.050834 -2.171890 7 6 0 -0.081112 3.710493 -0.048941 8 6 0 -4.611039 -0.886533 -0.619890 9 6 0 0.211328 -2.783541 2.799969 10 6 0 3.757488 -0.849815 -1.863231 11 6 0 4.295590 -2.148376 -1.901448 12 6 0 3.891605 -0.168967 -0.646784 13 6 0 1.375964 3.619625 0.380841 14 6 0 -3.259139 -1.358989 -1.119595 15 6 0 2.357713 4.262248 -0.609092 16 6 0 -3.272519 -2.634461 -1.977055 17 6 0 3.666993 3.517880 -0.259800 18 6 0 -1.916691 -3.340937 -1.598066 19 6 0 3.161766 2.112065 0.133675 20 6 0 -1.318003 -2.347336 -0.575831 21 6 0 0.343657 -2.098714 4.148738 22 7 0 4.217468 -2.944225 -3.015159 23 7 0 -0.389173 -0.975725 4.369009 24 7 0 4.839891 -2.661504 -0.784494 25 7 0 4.454139 -0.635847 0.471662 26 7 0 3.095329 -0.076484 -2.801688 27 7 0 3.335663 1.077351 -0.868421 28 7 0 -0.544226 -2.947841 0.545729 29 8 0 2.441520 5.659696 -0.379978 30 8 0 -3.379803 -2.383159 -3.365541 31 8 0 4.248345 4.089025 0.892244 32 8 0 -1.070833 -3.505417 -2.699938 33 8 0 -1.967287 1.427519 2.398355 34 8 0 -5.629600 2.604261 -0.076915 35 8 0 1.104528 -2.573432 4.976416 36 8 0 -1.251354 0.822259 -0.022079 37 8 0 -4.065433 1.750652 -1.986214 38 8 0 1.760335 2.246904 0.409368 39 8 0 -2.427260 -1.705601 -0.001821 40 8 0 -0.939910 3.239099 1.026691 41 8 0 -4.526254 0.324894 0.166617 42 8 0 -3.228288 2.473144 0.429724 43 15 0 -1.758560 1.882153 0.867426 44 15 0 -4.342845 1.764345 -0.534493 45 1 0 1.540219 -5.476449 1.188271 46 1 0 1.527167 -4.344810 3.441500 47 1 0 0.160386 -4.489368 -0.657999 48 1 0 -1.074330 -1.360599 1.734865 49 1 0 5.359160 -2.340070 1.191650 50 1 0 2.360798 1.901248 -2.604377 51 1 0 -0.363029 4.751565 -0.216162 52 1 0 -0.254622 3.129676 -0.958893 53 1 0 -5.034134 -1.622847 0.067118 54 1 0 -5.296450 -0.752408 -1.463193 55 1 0 1.509569 4.087376 1.365767 56 1 0 -2.769052 -0.556814 -1.684398 57 1 0 2.044943 4.048516 -1.641546 58 1 0 -4.101836 -3.284748 -1.666720 59 1 0 4.383238 3.482620 -1.093236 60 1 0 -2.121646 -4.302940 -1.102662 61 1 0 3.701330 1.773166 1.021491 62 1 0 -0.652565 -1.649385 -1.101782 63 1 0 4.885939 -3.704182 -3.046464 64 1 0 4.056514 -2.471177 -3.895369 65 1 0 -0.327717 -0.571408 5.293779 66 1 0 -1.139869 -0.655759 3.776462 67 1 0 2.758421 6.098878 -1.185821 68 1 0 -2.847188 -1.613699 -3.622081 69 1 0 3.984719 5.028542 0.892707 70 1 0 -1.651762 -3.612715 -3.479995 71 1 0 -2.041271 2.176867 3.014500 72 1 0 -6.074538 3.000584 -0.844790 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0723307 0.0597392 0.0465673 724 basis functions, 1392 primitive gaussians, 724 cartesian basis functions 172 alpha electrons 172 beta electrons nuclear repulsion energy 6564.5404600451 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2936.10793685 A.U. after 16 cycles Convg = 0.3822D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007796165 RMS 0.001669253 Step number 31 out of a maximum of 413 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.96D+00 RLast= 9.00D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00114 0.00239 0.00352 0.00436 0.00624 Eigenvalues --- 0.00674 0.00807 0.00845 0.01081 0.01253 Eigenvalues --- 0.01370 0.01378 0.01609 0.01703 0.01878 Eigenvalues --- 0.01916 0.01957 0.01971 0.02010 0.02043 Eigenvalues --- 0.02048 0.02082 0.02130 0.02149 0.02190 Eigenvalues --- 0.02231 0.02272 0.02323 0.02357 0.02430 Eigenvalues --- 0.02552 0.02702 0.02873 0.02929 0.03026 Eigenvalues --- 0.03133 0.03219 0.03374 0.03473 0.03756 Eigenvalues --- 0.03876 0.04103 0.04192 0.04241 0.04576 Eigenvalues --- 0.04619 0.04816 0.04978 0.05001 0.05115 Eigenvalues --- 0.05231 0.05343 0.05394 0.05495 0.05518 Eigenvalues --- 0.05545 0.05648 0.05672 0.05773 0.05808 Eigenvalues --- 0.05929 0.05984 0.06039 0.06240 0.06314 Eigenvalues --- 0.06493 0.06971 0.07129 0.07927 0.08279 Eigenvalues --- 0.08416 0.08950 0.09232 0.10012 0.10663 Eigenvalues --- 0.11800 0.12119 0.13201 0.13442 0.14011 Eigenvalues --- 0.14104 0.14462 0.14644 0.15045 0.15341 Eigenvalues --- 0.15807 0.15880 0.15923 0.15930 0.15969 Eigenvalues --- 0.15988 0.15993 0.15996 0.16001 0.16007 Eigenvalues --- 0.16012 0.16036 0.16040 0.16064 0.16320 Eigenvalues --- 0.16380 0.16509 0.16877 0.17204 0.17856 Eigenvalues --- 0.18105 0.18958 0.19048 0.19530 0.19680 Eigenvalues --- 0.20359 0.21183 0.21853 0.22089 0.22394 Eigenvalues --- 0.22592 0.23119 0.23452 0.23630 0.23674 Eigenvalues --- 0.23838 0.24580 0.24739 0.24939 0.24949 Eigenvalues --- 0.24969 0.25005 0.25057 0.25140 0.25692 Eigenvalues --- 0.25900 0.26544 0.27342 0.27824 0.28006 Eigenvalues --- 0.28139 0.28457 0.29415 0.30023 0.32379 Eigenvalues --- 0.33849 0.33995 0.34044 0.34181 0.34190 Eigenvalues --- 0.34228 0.34246 0.34260 0.34331 0.34337 Eigenvalues --- 0.34640 0.34951 0.35825 0.37673 0.38100 Eigenvalues --- 0.38340 0.38974 0.39623 0.39787 0.40124 Eigenvalues --- 0.40727 0.41071 0.41405 0.41565 0.42798 Eigenvalues --- 0.43293 0.43450 0.43686 0.43730 0.43886 Eigenvalues --- 0.44014 0.44186 0.44628 0.44720 0.45247 Eigenvalues --- 0.46443 0.49022 0.49605 0.50217 0.50422 Eigenvalues --- 0.51035 0.51189 0.51337 0.51385 0.51525 Eigenvalues --- 0.51983 0.53274 0.53607 0.55376 0.55862 Eigenvalues --- 0.56586 0.58260 0.60943 0.61052 0.61284 Eigenvalues --- 0.63002 0.64693 0.66467 0.72360 0.76884 Eigenvalues --- 0.78531 0.84551 0.91434 0.94305 0.96355 Eigenvalues --- 0.96551 0.98966 0.99374 1.00600 1.47144 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.784 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.28565787 RMS(Int)= 0.00334737 Iteration 2 RMS(Cart)= 0.01428555 RMS(Int)= 0.00005273 Iteration 3 RMS(Cart)= 0.00005159 RMS(Int)= 0.00005214 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005214 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.62985 0.00205 0.00000 0.00260 0.00261 2.63246 R2 2.61419 0.00151 0.00000 0.00119 0.00119 2.61538 R3 2.04267 0.00218 0.00000 0.00279 0.00279 2.04547 R4 2.64895 -0.00008 0.00000 -0.00052 -0.00051 2.64844 R5 2.04814 0.00103 0.00000 0.00160 0.00160 2.04974 R6 2.55659 0.00089 0.00000 0.00194 0.00194 2.55852 R7 2.04881 -0.00010 0.00000 0.00062 0.00062 2.04943 R8 2.62007 -0.00123 0.00000 -0.00070 -0.00070 2.61937 R9 2.56607 -0.00165 0.00000 -0.00263 -0.00264 2.56343 R10 2.04038 0.00170 0.00000 0.00234 0.00234 2.04272 R11 2.55080 -0.00517 0.00000 -0.00554 -0.00554 2.54526 R12 2.52325 0.00108 0.00000 0.00110 0.00110 2.52435 R13 2.05370 0.00051 0.00000 0.00103 0.00103 2.05473 R14 2.47710 -0.00130 0.00000 -0.00175 -0.00174 2.47536 R15 2.61614 0.00114 0.00000 0.00169 0.00170 2.61784 R16 2.04366 0.00028 0.00000 0.00071 0.00071 2.04436 R17 2.87589 -0.00517 0.00000 -0.01023 -0.01023 2.86566 R18 2.74936 0.00059 0.00000 0.00148 0.00148 2.75084 R19 2.06255 0.00083 0.00000 0.00092 0.00092 2.06347 R20 2.06618 -0.00036 0.00000 -0.00048 -0.00048 2.06570 R21 2.86626 -0.00312 0.00000 -0.00398 -0.00398 2.86227 R22 2.73412 -0.00296 0.00000 -0.00197 -0.00197 2.73216 R23 2.06417 0.00036 0.00000 0.00025 0.00025 2.06442 R24 2.06917 -0.00082 0.00000 -0.00153 -0.00153 2.06765 R25 2.86945 -0.00034 0.00000 0.00079 0.00079 2.87023 R26 2.65725 0.00339 0.00000 0.00398 0.00398 2.66123 R27 2.64648 -0.00168 0.00000 -0.00183 -0.00185 2.64463 R28 2.61657 0.00122 0.00000 0.00191 0.00189 2.61846 R29 2.59095 -0.00423 0.00000 -0.00324 -0.00324 2.58771 R30 2.54036 -0.00046 0.00000 -0.00074 -0.00075 2.53962 R31 2.52499 -0.00040 0.00000 -0.00062 -0.00061 2.52438 R32 2.61268 0.00181 0.00000 0.00243 0.00244 2.61512 R33 2.90106 -0.00008 0.00000 0.00008 0.00010 2.90116 R34 2.69438 -0.00049 0.00000 -0.00164 -0.00162 2.69276 R35 2.07588 -0.00008 0.00000 0.00018 0.00018 2.07606 R36 2.90443 0.00526 0.00000 0.01407 0.01412 2.91856 R37 2.71331 -0.00216 0.00000 -0.00017 -0.00020 2.71311 R38 2.07240 0.00166 0.00000 0.00362 0.00362 2.07602 R39 2.92163 0.00029 0.00000 0.00415 0.00413 2.92576 R40 2.68073 -0.00025 0.00000 -0.00163 -0.00163 2.67910 R41 2.07824 -0.00046 0.00000 -0.00062 -0.00062 2.07762 R42 2.97655 0.00196 0.00000 0.00585 0.00592 2.98247 R43 2.67418 -0.00780 0.00000 -0.01076 -0.01076 2.66342 R44 2.07608 -0.00363 0.00000 -0.00653 -0.00653 2.06954 R45 2.91924 0.00145 0.00000 0.00342 0.00340 2.92264 R46 2.66671 -0.00010 0.00000 -0.00248 -0.00248 2.66423 R47 2.07772 -0.00047 0.00000 -0.00026 -0.00026 2.07746 R48 2.92183 -0.00161 0.00000 -0.00995 -0.00998 2.91185 R49 2.64336 0.00178 0.00000 0.00601 0.00601 2.64937 R50 2.08117 -0.00038 0.00000 -0.00179 -0.00179 2.07938 R51 2.74178 -0.00108 0.00000 -0.00191 -0.00191 2.73987 R52 2.71108 -0.00058 0.00000 -0.00278 -0.00278 2.70830 R53 2.06508 -0.00011 0.00000 0.00011 0.00011 2.06519 R54 2.81387 -0.00090 0.00000 -0.00180 -0.00180 2.81207 R55 2.65354 -0.00295 0.00000 -0.00543 -0.00550 2.64804 R56 2.07575 0.00014 0.00000 0.00065 0.00065 2.07639 R57 2.56799 -0.00089 0.00000 0.00230 0.00230 2.57029 R58 2.30619 0.00114 0.00000 -0.00003 -0.00003 2.30616 R59 1.91354 -0.00016 0.00000 0.00016 0.00016 1.91371 R60 1.91269 -0.00016 0.00000 0.00021 0.00021 1.91290 R61 1.91082 0.00050 0.00000 0.00120 0.00120 1.91202 R62 1.90575 0.00172 0.00000 0.00193 0.00193 1.90768 R63 1.83478 -0.00098 0.00000 -0.00139 -0.00139 1.83338 R64 1.83368 0.00120 0.00000 0.00314 0.00314 1.83682 R65 1.84400 0.00011 0.00000 0.00013 0.00013 1.84413 R66 1.84911 -0.00176 0.00000 -0.00251 -0.00251 1.84660 R67 3.04358 -0.00060 0.00000 -0.00053 -0.00053 3.04304 R68 1.83861 0.00069 0.00000 0.00140 0.00140 1.84001 R69 3.02980 -0.00122 0.00000 -0.00316 -0.00316 3.02664 R70 1.83671 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-0.00693 -0.00068 0.00000 -0.01152 -0.01144 -0.01838 D122 -2.08676 0.00107 0.00000 0.00288 0.00295 -2.08381 D123 2.01979 -0.00001 0.00000 -0.00914 -0.00909 2.01070 D124 2.13782 0.00220 0.00000 0.02105 0.02107 2.15890 D125 0.05799 0.00394 0.00000 0.03544 0.03547 0.09346 D126 -2.11864 0.00287 0.00000 0.02343 0.02343 -2.09521 D127 -2.04171 -0.00254 0.00000 -0.02578 -0.02580 -2.06751 D128 2.16165 -0.00079 0.00000 -0.01138 -0.01141 2.15024 D129 -0.01499 -0.00187 0.00000 -0.02340 -0.02345 -0.03843 D130 0.69108 -0.00134 0.00000 -0.04848 -0.04824 0.64284 D131 -1.34905 -0.00009 0.00000 -0.05978 -0.05967 -1.40872 D132 2.83580 0.00035 0.00000 -0.04579 -0.04613 2.78967 D133 1.79320 0.00071 0.00000 0.02087 0.02088 1.81408 D134 -0.31124 0.00037 0.00000 0.02047 0.02050 -0.29074 D135 -2.39920 0.00075 0.00000 0.01975 0.01978 -2.37943 D136 -2.47220 -0.00045 0.00000 0.01646 0.01646 -2.45575 D137 1.70654 -0.00080 0.00000 0.01606 0.01608 1.72262 D138 -0.38142 -0.00041 0.00000 0.01534 0.01536 -0.36606 D139 -0.33526 -0.00007 0.00000 0.01845 0.01846 -0.31681 D140 -2.43970 -0.00042 0.00000 0.01805 0.01808 -2.42163 D141 1.75552 -0.00004 0.00000 0.01733 0.01736 1.77288 D142 -0.51473 -0.00075 0.00000 -0.04324 -0.04329 -0.55802 D143 -2.44777 -0.00129 0.00000 -0.04903 -0.04898 -2.49675 D144 1.68946 -0.00139 0.00000 -0.04790 -0.04790 1.64156 D145 2.52971 0.00144 0.00000 0.03939 0.03936 2.56907 D146 0.47912 0.00155 0.00000 0.03051 0.03050 0.50962 D147 -1.62988 0.00047 0.00000 0.03435 0.03439 -1.59549 D148 -1.65726 0.00198 0.00000 0.04124 0.04124 -1.61603 D149 2.57533 0.00208 0.00000 0.03237 0.03237 2.60770 D150 0.46633 0.00100 0.00000 0.03621 0.03627 0.50259 D151 0.50002 0.00126 0.00000 0.04203 0.04203 0.54205 D152 -1.55057 0.00136 0.00000 0.03315 0.03316 -1.51741 D153 2.62361 0.00029 0.00000 0.03699 0.03706 2.66067 D154 -0.53587 0.00017 0.00000 0.01340 0.01330 -0.52257 D155 -2.51671 0.00008 0.00000 0.02081 0.02087 -2.49584 D156 1.62643 0.00087 0.00000 0.02108 0.02111 1.64755 D157 -0.99588 0.00049 0.00000 0.00344 0.00346 -0.99242 D158 2.28009 0.00079 0.00000 0.00206 0.00208 2.28217 D159 1.08920 0.00044 0.00000 0.00445 0.00442 1.09362 D160 -1.91802 0.00074 0.00000 0.00307 0.00304 -1.91498 D161 -3.11331 -0.00044 0.00000 0.00056 0.00057 -3.11274 D162 0.16266 -0.00014 0.00000 -0.00082 -0.00081 0.16185 D163 -0.11942 -0.00012 0.00000 -0.01271 -0.01268 -0.13210 D164 -2.30337 -0.00161 0.00000 -0.01531 -0.01529 -2.31867 D165 1.94930 -0.00004 0.00000 -0.00916 -0.00915 1.94016 D166 0.59206 0.00006 0.00000 -0.02418 -0.02415 0.56791 D167 -2.62629 -0.00027 0.00000 -0.03649 -0.03643 -2.66271 D168 2.62600 0.00104 0.00000 -0.02000 -0.02010 2.60590 D169 -0.59234 0.00070 0.00000 -0.03230 -0.03238 -0.62472 D170 -1.54503 -0.00127 0.00000 -0.03480 -0.03477 -1.57979 D171 1.51982 -0.00160 0.00000 -0.04710 -0.04705 1.47277 D172 -0.80507 -0.00230 0.00000 -0.03836 -0.03830 -0.84337 D173 -2.96477 -0.00414 0.00000 -0.04678 -0.04674 -3.01152 D174 1.26280 0.00005 0.00000 -0.02712 -0.02712 1.23569 D175 3.07708 0.00081 0.00000 -0.00562 -0.00561 3.07146 D176 0.20844 -0.00083 0.00000 -0.00552 -0.00552 0.20292 D177 -0.07325 -0.00034 0.00000 -0.01526 -0.01527 -0.08852 D178 -2.94189 -0.00197 0.00000 -0.01517 -0.01517 -2.95706 D179 2.84123 -0.00138 0.00000 -0.00797 -0.00794 2.83329 D180 0.55334 0.00338 0.00000 0.00822 0.00818 0.56152 D181 -1.26286 -0.00070 0.00000 -0.00423 -0.00423 -1.26708 D182 0.00779 -0.00063 0.00000 -0.00075 -0.00074 0.00706 D183 -2.24709 -0.00172 0.00000 -0.00474 -0.00475 -2.25185 D184 2.20466 0.00177 0.00000 0.00457 0.00457 2.20923 D185 2.70334 -0.00286 0.00000 -0.02715 -0.02710 2.67624 D186 0.47208 0.00148 0.00000 -0.00713 -0.00716 0.46492 D187 -1.71684 -0.00411 0.00000 -0.02852 -0.02854 -1.74538 D188 2.09740 -0.00028 0.00000 -0.02860 -0.02860 2.06880 D189 -0.15443 -0.00315 0.00000 -0.03696 -0.03695 -0.19138 D190 -2.39752 -0.00183 0.00000 -0.03628 -0.03629 -2.43380 D191 -1.83925 0.00039 0.00000 0.01418 0.01418 -1.82507 D192 0.34664 -0.00138 0.00000 0.00717 0.00709 0.35373 D193 2.60290 0.00042 0.00000 0.01830 0.01838 2.62127 D194 2.79995 -0.00232 0.00000 0.00976 0.00977 2.80972 D195 -1.30153 0.00021 0.00000 0.01527 0.01528 -1.28625 D196 0.93101 -0.00293 0.00000 0.01009 0.01007 0.94108 Item Value Threshold Converged? Maximum Force 0.007796 0.002500 NO RMS Force 0.001669 0.001667 NO Maximum Displacement 0.982957 0.010000 NO RMS Displacement 0.293388 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H28N7O14P2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.765249 -4.101645 1.193115 2 6 0 1.911352 -3.321148 2.337679 3 6 0 0.753660 -3.807033 0.295706 4 6 0 0.058762 -1.978669 1.632222 5 6 0 4.816488 -1.502747 0.490156 6 6 0 2.487179 0.905806 -2.285386 7 6 0 -0.480195 3.717025 -0.351098 8 6 0 -4.556424 -1.385348 -0.032530 9 6 0 1.050087 -2.239214 2.565334 10 6 0 3.489603 -0.883280 -1.738707 11 6 0 4.081985 -2.153586 -1.602306 12 6 0 3.669420 -0.007060 -0.662394 13 6 0 1.001314 3.763303 -0.030816 14 6 0 -3.250799 -1.743888 -0.711469 15 6 0 1.874221 4.317806 -1.165492 16 6 0 -3.224748 -3.091026 -1.466334 17 6 0 3.244657 3.682114 -0.826575 18 6 0 -1.737754 -3.578925 -1.262157 19 6 0 2.852469 2.327224 -0.192216 20 6 0 -1.140431 -2.417656 -0.444240 21 6 0 1.308409 -1.401697 3.805808 22 7 0 3.970721 -3.122733 -2.563301 23 7 0 0.459313 -0.370659 4.062649 24 7 0 4.731465 -2.449895 -0.463682 25 7 0 4.321231 -0.262206 0.475376 26 7 0 2.741473 -0.294075 -2.745242 27 7 0 3.026324 1.160290 -1.034936 28 7 0 -0.088221 -2.776412 0.544971 29 8 0 1.896057 5.734344 -1.111891 30 8 0 -3.589237 -3.028450 -2.826373 31 8 0 3.879518 4.447183 0.173072 32 8 0 -1.041085 -3.737145 -2.468466 33 8 0 -1.879059 1.473024 2.420544 34 8 0 -5.874808 2.013093 0.282394 35 8 0 2.269590 -1.671755 4.507589 36 8 0 -1.321068 0.738915 0.001512 37 8 0 -4.426800 1.116132 -1.700887 38 8 0 1.466709 2.429891 0.158654 39 8 0 -2.221761 -1.895650 0.278139 40 8 0 -1.203738 3.254229 0.824196 41 8 0 -4.494241 -0.096549 0.619735 42 8 0 -3.443035 2.184946 0.527978 43 15 0 -1.875954 1.811604 0.846234 44 15 0 -4.557319 1.264656 -0.236523 45 1 0 2.447947 -4.911855 0.971523 46 1 0 2.694626 -3.512878 3.063107 47 1 0 0.598915 -4.344791 -0.633290 48 1 0 -0.635328 -1.151162 1.676397 49 1 0 5.362789 -1.788310 1.385846 50 1 0 1.903785 1.651342 -2.809012 51 1 0 -0.859797 4.714900 -0.580181 52 1 0 -0.667514 3.042603 -1.190730 53 1 0 -4.782841 -2.093511 0.767889 54 1 0 -5.365644 -1.403595 -0.768734 55 1 0 1.167389 4.364092 0.873842 56 1 0 -2.964137 -0.937498 -1.400265 57 1 0 1.505081 3.958421 -2.136739 58 1 0 -3.905790 -3.808382 -0.996288 59 1 0 3.893400 3.552123 -1.704525 60 1 0 -1.728688 -4.502010 -0.663302 61 1 0 3.465084 2.152946 0.695847 62 1 0 -0.697279 -1.673675 -1.120574 63 1 0 4.663955 -3.859327 -2.514310 64 1 0 3.733695 -2.807262 -3.495488 65 1 0 0.615596 0.131567 4.926988 66 1 0 -0.420528 -0.218784 3.591576 67 1 0 2.131562 6.084904 -1.985335 68 1 0 -3.250872 -2.203210 -3.212735 69 1 0 3.599021 5.371121 0.031695 70 1 0 -1.701190 -3.979650 -3.146943 71 1 0 -1.983265 2.261961 2.981610 72 1 0 -6.440384 2.276063 -0.463756 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0783327 0.0631290 0.0476761 724 basis functions, 1392 primitive gaussians, 724 cartesian basis functions 172 alpha electrons 172 beta electrons nuclear repulsion energy 6678.8218389810 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2936.11312518 A.U. after 16 cycles Convg = 0.1585D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010812358 RMS 0.001680085 Step number 32 out of a maximum of 413 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.56D+00 RLast= 3.48D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00073 0.00239 0.00307 0.00351 0.00601 Eigenvalues --- 0.00683 0.00726 0.00850 0.01066 0.01112 Eigenvalues --- 0.01297 0.01389 0.01582 0.01717 0.01864 Eigenvalues --- 0.01916 0.01954 0.01963 0.02005 0.02024 Eigenvalues --- 0.02048 0.02078 0.02110 0.02148 0.02199 Eigenvalues --- 0.02230 0.02275 0.02289 0.02354 0.02425 Eigenvalues --- 0.02586 0.02721 0.02756 0.02874 0.03033 Eigenvalues --- 0.03143 0.03153 0.03367 0.03382 0.03715 Eigenvalues --- 0.03792 0.04047 0.04134 0.04301 0.04375 Eigenvalues --- 0.04570 0.04636 0.04910 0.04976 0.05043 Eigenvalues --- 0.05192 0.05295 0.05354 0.05471 0.05481 Eigenvalues --- 0.05538 0.05552 0.05644 0.05699 0.05801 Eigenvalues --- 0.05938 0.05966 0.06048 0.06230 0.06343 Eigenvalues --- 0.06532 0.07079 0.07112 0.07870 0.08049 Eigenvalues --- 0.08354 0.08479 0.09511 0.09890 0.11038 Eigenvalues --- 0.11716 0.12050 0.12756 0.13355 0.13804 Eigenvalues --- 0.14030 0.14234 0.14595 0.14626 0.15359 Eigenvalues --- 0.15737 0.15885 0.15926 0.15933 0.15976 Eigenvalues --- 0.15988 0.15993 0.15999 0.16000 0.16005 Eigenvalues --- 0.16010 0.16031 0.16048 0.16065 0.16182 Eigenvalues --- 0.16362 0.16427 0.16679 0.17208 0.17790 Eigenvalues --- 0.18482 0.19015 0.19309 0.19585 0.19812 Eigenvalues --- 0.20331 0.21242 0.21746 0.21861 0.22142 Eigenvalues --- 0.22445 0.23138 0.23447 0.23606 0.23651 Eigenvalues --- 0.23725 0.24251 0.24919 0.24954 0.24970 Eigenvalues --- 0.24979 0.25032 0.25037 0.25368 0.25634 Eigenvalues --- 0.25773 0.26562 0.26970 0.27648 0.27908 Eigenvalues --- 0.28178 0.28273 0.29780 0.31379 0.33391 Eigenvalues --- 0.33849 0.33995 0.34054 0.34179 0.34182 Eigenvalues --- 0.34230 0.34233 0.34258 0.34330 0.34334 Eigenvalues --- 0.34932 0.35649 0.36600 0.38010 0.38179 Eigenvalues --- 0.38617 0.39003 0.39759 0.39780 0.40120 Eigenvalues --- 0.40808 0.41153 0.41421 0.41571 0.42807 Eigenvalues --- 0.43336 0.43644 0.43715 0.43799 0.43918 Eigenvalues --- 0.44183 0.44584 0.44645 0.45220 0.46180 Eigenvalues --- 0.48898 0.49080 0.50201 0.50282 0.50889 Eigenvalues --- 0.51066 0.51264 0.51368 0.51461 0.51733 Eigenvalues --- 0.52652 0.53311 0.55119 0.55841 0.56347 Eigenvalues --- 0.57205 0.60931 0.61041 0.61256 0.62820 Eigenvalues --- 0.64246 0.65239 0.66902 0.72320 0.76884 Eigenvalues --- 0.78620 0.84611 0.92448 0.94466 0.96231 Eigenvalues --- 0.96516 0.99015 0.99366 1.00570 1.51431 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 3.24211 -2.24211 Cosine: 0.982 > 0.970 Length: 1.032 GDIIS step was calculated using 2 of the last 32 vectors. Maximum step size ( 0.707) exceeded in Quadratic search. -- Step size scaled by 0.085 Iteration 1 RMS(Cart)= 0.54810195 RMS(Int)= 0.01037916 Iteration 2 RMS(Cart)= 0.05703598 RMS(Int)= 0.00016771 Iteration 3 RMS(Cart)= 0.00079510 RMS(Int)= 0.00008863 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00008863 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63246 0.00078 0.00050 0.00174 0.00223 2.63469 R2 2.61538 0.00060 0.00023 0.00099 0.00121 2.61659 R3 2.04547 0.00084 0.00054 0.00202 0.00255 2.04802 R4 2.64844 -0.00012 -0.00010 -0.00014 -0.00024 2.64820 R5 2.04974 0.00031 0.00031 0.00130 0.00161 2.05135 R6 2.55852 0.00044 0.00037 0.00123 0.00160 2.56012 R7 2.04943 -0.00059 0.00012 0.00064 0.00076 2.05019 R8 2.61937 -0.00072 -0.00013 -0.00089 -0.00102 2.61836 R9 2.56343 -0.00061 -0.00051 -0.00156 -0.00206 2.56137 R10 2.04272 0.00059 0.00045 0.00191 0.00236 2.04509 R11 2.54526 -0.00163 -0.00106 -0.00375 -0.00481 2.54045 R12 2.52435 0.00035 0.00021 0.00060 0.00082 2.52517 R13 2.05473 0.00030 0.00020 0.00086 0.00106 2.05579 R14 2.47536 -0.00028 -0.00033 -0.00127 -0.00160 2.47376 R15 2.61784 0.00027 0.00033 0.00123 0.00157 2.61941 R16 2.04436 0.00004 0.00014 0.00063 0.00077 2.04513 R17 2.86566 -0.00169 -0.00196 -0.00843 -0.01039 2.85527 R18 2.75084 -0.00065 0.00028 0.00090 0.00118 2.75202 R19 2.06347 0.00011 0.00018 0.00031 0.00048 2.06395 R20 2.06570 0.00007 -0.00009 -0.00039 -0.00048 2.06522 R21 2.86227 -0.00039 -0.00076 -0.00236 -0.00312 2.85916 R22 2.73216 -0.00100 -0.00038 -0.00157 -0.00195 2.73020 R23 2.06442 -0.00019 0.00005 -0.00007 -0.00002 2.06439 R24 2.06765 0.00002 -0.00029 -0.00116 -0.00145 2.06620 R25 2.87023 -0.00019 0.00015 0.00074 0.00089 2.87112 R26 2.66123 0.00151 0.00076 0.00263 0.00339 2.66462 R27 2.64463 -0.00055 -0.00035 -0.00105 -0.00141 2.64322 R28 2.61846 0.00036 0.00036 0.00162 0.00197 2.62043 R29 2.58771 -0.00249 -0.00062 -0.00054 -0.00116 2.58655 R30 2.53962 0.00086 -0.00014 -0.00086 -0.00101 2.53860 R31 2.52438 0.00055 -0.00012 -0.00056 -0.00067 2.52371 R32 2.61512 0.00037 0.00047 0.00178 0.00227 2.61738 R33 2.90116 -0.00004 0.00002 0.00035 0.00036 2.90152 R34 2.69276 -0.00173 -0.00031 -0.00154 -0.00183 2.69093 R35 2.07606 -0.00004 0.00004 0.00012 0.00015 2.07622 R36 2.91856 0.00103 0.00271 0.01202 0.01478 2.93334 R37 2.71311 -0.00128 -0.00004 -0.00299 -0.00309 2.71001 R38 2.07602 0.00047 0.00069 0.00386 0.00455 2.08057 R39 2.92576 0.00177 0.00079 0.00548 0.00625 2.93201 R40 2.67910 0.00002 -0.00031 -0.00207 -0.00238 2.67672 R41 2.07762 -0.00007 -0.00012 -0.00037 -0.00049 2.07713 R42 2.98247 0.00033 0.00113 0.00646 0.00772 2.99019 R43 2.66342 -0.00118 -0.00206 -0.00786 -0.00992 2.65350 R44 2.06954 -0.00110 -0.00125 -0.00649 -0.00775 2.06179 R45 2.92264 0.00111 0.00065 0.00241 0.00306 2.92569 R46 2.66423 0.00011 -0.00048 -0.00272 -0.00319 2.66103 R47 2.07746 -0.00010 -0.00005 -0.00004 -0.00009 2.07737 R48 2.91185 -0.00020 -0.00191 -0.01020 -0.01211 2.89975 R49 2.64937 -0.00027 0.00115 0.00354 0.00469 2.65406 R50 2.07938 -0.00013 -0.00034 -0.00120 -0.00154 2.07784 R51 2.73987 -0.00031 -0.00037 -0.00061 -0.00097 2.73890 R52 2.70830 -0.00195 -0.00053 -0.00479 -0.00531 2.70300 R53 2.06519 0.00001 0.00002 0.00015 0.00017 2.06536 R54 2.81207 0.00015 -0.00035 -0.00247 -0.00282 2.80925 R55 2.64804 0.00028 -0.00105 -0.00299 -0.00418 2.64387 R56 2.07639 -0.00010 0.00012 0.00087 0.00099 2.07739 R57 2.57029 -0.00181 0.00044 0.00172 0.00216 2.57245 R58 2.30616 0.00094 -0.00001 0.00037 0.00036 2.30652 R59 1.91371 -0.00020 0.00003 0.00061 0.00064 1.91435 R60 1.91290 -0.00015 0.00004 0.00073 0.00078 1.91368 R61 1.91202 -0.00012 0.00023 0.00084 0.00107 1.91309 R62 1.90768 0.00087 0.00037 0.00178 0.00215 1.90983 R63 1.83338 -0.00005 -0.00027 -0.00123 -0.00149 1.83189 R64 1.83682 0.00046 0.00060 0.00266 0.00326 1.84008 R65 1.84413 -0.00013 0.00003 0.00025 0.00027 1.84440 R66 1.84660 -0.00059 -0.00048 -0.00127 -0.00175 1.84485 R67 3.04304 0.00019 -0.00010 -0.00061 -0.00071 3.04234 R68 1.84001 -0.00002 0.00027 0.00135 0.00162 1.84163 R69 3.02664 -0.00010 -0.00061 -0.00385 -0.00446 3.02218 R70 1.83777 0.00011 0.00020 0.00096 0.00116 1.83893 R71 2.78510 -0.00020 0.00003 -0.00011 -0.00008 2.78502 R72 2.79236 -0.00113 -0.00014 0.00004 -0.00010 2.79225 R73 3.00789 0.00054 -0.00038 -0.00195 -0.00233 3.00556 R74 3.04125 -0.00281 -0.00081 -0.00478 -0.00559 3.03566 R75 3.10307 -0.00262 -0.00050 -0.00083 -0.00133 3.10175 R76 3.08959 -0.00098 -0.00015 -0.00033 -0.00048 3.08911 A1 2.08306 -0.00033 -0.00028 -0.00123 -0.00159 2.08147 A2 2.11933 0.00002 0.00026 0.00110 0.00120 2.12053 A3 2.08013 0.00031 0.00029 0.00087 0.00100 2.08113 A4 2.09618 -0.00007 -0.00005 0.00019 0.00016 2.09634 A5 2.12493 0.00049 0.00068 0.00295 0.00358 2.12850 A6 2.06189 -0.00042 -0.00057 -0.00295 -0.00357 2.05832 A7 2.09111 -0.00023 -0.00013 -0.00083 -0.00091 2.09021 A8 2.15817 -0.00008 0.00060 0.00237 0.00293 2.16110 A9 2.03357 0.00030 -0.00046 -0.00167 -0.00216 2.03141 A10 2.10194 0.00022 -0.00035 -0.00169 -0.00211 2.09983 A11 2.18414 0.00000 -0.00005 0.00074 0.00053 2.18467 A12 1.99695 -0.00023 0.00054 0.00132 0.00170 1.99865 A13 2.24185 0.00058 0.00111 0.00409 0.00518 2.24703 A14 2.01573 -0.00031 -0.00089 -0.00341 -0.00429 2.01144 A15 2.02560 -0.00027 -0.00022 -0.00068 -0.00090 2.02471 A16 1.99282 -0.00024 -0.00030 -0.00078 -0.00110 1.99172 A17 2.17248 0.00010 0.00022 0.00082 0.00105 2.17353 A18 2.11786 0.00014 0.00007 -0.00005 0.00004 2.11790 A19 1.90157 -0.00574 -0.00249 -0.01528 -0.01800 1.88357 A20 1.93484 0.00246 0.00175 0.01463 0.01645 1.95129 A21 1.92674 -0.00011 -0.00139 -0.00936 -0.01109 1.91565 A22 1.86202 0.00400 0.00345 0.01845 0.02199 1.88401 A23 1.91647 -0.00022 -0.00218 -0.01269 -0.01530 1.90118 A24 1.92102 -0.00034 0.00100 0.00464 0.00575 1.92676 A25 1.95645 -0.00619 -0.00239 -0.00756 -0.01005 1.94640 A26 1.93225 0.00479 0.00228 0.00910 0.01143 1.94368 A27 1.90919 -0.00254 -0.00211 -0.00982 -0.01205 1.89714 A28 1.82990 0.00036 0.00218 0.00914 0.01135 1.84124 A29 1.92861 0.00418 -0.00052 -0.00276 -0.00351 1.92511 A30 1.90593 -0.00028 0.00089 0.00301 0.00395 1.90988 A31 2.06606 0.00023 0.00038 0.00127 0.00165 2.06771 A32 2.04185 0.00081 -0.00000 -0.00125 -0.00135 2.04050 A33 2.17461 -0.00103 -0.00025 0.00055 0.00021 2.17482 A34 2.02220 -0.00019 0.00007 0.00024 0.00032 2.02252 A35 2.31998 0.00033 0.00018 0.00080 0.00101 2.32099 A36 1.94100 -0.00014 -0.00024 -0.00103 -0.00133 1.93967 A37 2.13679 0.00010 -0.00001 -0.00043 -0.00046 2.13633 A38 2.07629 -0.00047 -0.00014 -0.00028 -0.00046 2.07582 A39 2.06896 0.00037 0.00030 0.00109 0.00138 2.07033 A40 2.21199 0.00025 0.00015 0.00019 0.00028 2.21227 A41 1.83527 0.00014 0.00018 0.00072 0.00080 1.83607 A42 2.23592 -0.00039 -0.00032 -0.00097 -0.00134 2.23458 A43 1.99370 0.00202 0.00110 0.00737 0.00854 2.00224 A44 1.89506 -0.00226 -0.00053 -0.01164 -0.01223 1.88283 A45 1.91590 0.00007 -0.00121 -0.00159 -0.00294 1.91296 A46 1.82405 0.00049 0.00139 0.00657 0.00793 1.83198 A47 1.90196 0.00012 0.00061 0.00551 0.00611 1.90806 A48 1.93143 -0.00048 -0.00130 -0.00643 -0.00780 1.92363 A49 2.02651 0.00094 0.00119 0.00523 0.00664 2.03315 A50 1.91122 0.00185 -0.00025 0.00298 0.00281 1.91403 A51 1.90945 -0.00249 -0.00161 -0.01028 -0.01195 1.89750 A52 1.80555 -0.00041 -0.00127 -0.00929 -0.01078 1.79477 A53 1.90647 0.00127 0.00118 0.00625 0.00739 1.91386 A54 1.89941 -0.00114 0.00084 0.00572 0.00664 1.90605 A55 1.76521 -0.00058 -0.00022 0.00033 -0.00006 1.76516 A56 1.91952 0.00024 -0.00088 -0.00385 -0.00466 1.91486 A57 1.92192 -0.00003 0.00037 0.00097 0.00138 1.92329 A58 1.96962 0.00108 0.00012 0.00066 0.00081 1.97043 A59 1.93517 -0.00070 -0.00062 -0.00319 -0.00376 1.93141 A60 1.94463 -0.00005 0.00109 0.00456 0.00562 1.95025 A61 1.79498 -0.00019 -0.00161 -0.00889 -0.01082 1.78416 A62 2.01368 0.00088 0.00587 0.03412 0.04011 2.05379 A63 1.92952 0.00015 0.00222 0.01003 0.01256 1.94208 A64 1.96299 -0.00124 0.00025 0.00006 0.00016 1.96315 A65 1.90487 0.00121 0.00234 0.01131 0.01358 1.91845 A66 1.85712 -0.00071 -0.00858 -0.04433 -0.05292 1.80420 A67 1.79776 -0.00018 0.00124 0.00544 0.00658 1.80434 A68 1.90815 0.00016 -0.00152 -0.00637 -0.00789 1.90026 A69 1.97804 -0.00006 0.00005 -0.00000 0.00010 1.97814 A70 1.87419 -0.00015 0.00073 0.00073 0.00152 1.87571 A71 1.95370 0.00023 -0.00069 -0.00250 -0.00316 1.95055 A72 1.94409 -0.00001 0.00026 0.00271 0.00294 1.94703 A73 1.77310 -0.00032 -0.00063 -0.00426 -0.00507 1.76802 A74 1.97334 -0.00046 0.00167 0.00848 0.01013 1.98347 A75 1.91506 0.00058 -0.00047 -0.00255 -0.00300 1.91206 A76 1.92746 -0.00014 -0.00268 -0.01208 -0.01463 1.91282 A77 1.91786 0.00062 0.00084 0.00404 0.00493 1.92280 A78 1.94928 -0.00026 0.00110 0.00542 0.00647 1.95574 A79 2.02225 0.00440 0.00051 0.00549 0.00603 2.02829 A80 1.85756 -0.00042 -0.00001 -0.00060 -0.00066 1.85690 A81 1.90801 -0.00040 0.00065 0.00418 0.00483 1.91284 A82 1.89220 -0.00283 -0.00019 -0.00604 -0.00623 1.88597 A83 1.85121 -0.00115 -0.00080 -0.00235 -0.00320 1.84800 A84 1.93318 0.00035 -0.00017 -0.00088 -0.00103 1.93215 A85 2.03227 0.00257 0.00112 0.00834 0.00961 2.04189 A86 1.82890 -0.00036 -0.00056 -0.00427 -0.00526 1.82364 A87 1.91761 0.00040 0.00276 0.01007 0.01289 1.93050 A88 1.86791 -0.00012 0.00117 0.00862 0.00993 1.87784 A89 1.86214 -0.00234 -0.00298 -0.01560 -0.01867 1.84347 A90 1.95660 -0.00011 -0.00157 -0.00728 -0.00873 1.94787 A91 2.05561 -0.00159 -0.00079 -0.00141 -0.00221 2.05340 A92 2.07326 0.00027 0.00006 -0.00025 -0.00020 2.07307 A93 2.15417 0.00132 0.00071 0.00161 0.00232 2.15649 A94 2.00999 0.00036 0.00044 -0.00277 -0.00236 2.00763 A95 2.03167 0.00028 0.00012 -0.00434 -0.00425 2.02742 A96 2.01698 0.00006 0.00057 -0.00298 -0.00245 2.01453 A97 2.02768 -0.00051 -0.00101 -0.00559 -0.00666 2.02103 A98 2.17732 0.00089 0.00038 0.00610 0.00643 2.18375 A99 2.04719 0.00004 0.00061 0.00388 0.00444 2.05162 A100 2.06629 0.00018 -0.00037 -0.00166 -0.00205 2.06423 A101 1.94733 -0.00033 -0.00071 -0.00236 -0.00306 1.94427 A102 1.81245 0.00030 0.00048 0.00154 0.00194 1.81439 A103 1.84304 -0.00004 -0.00000 -0.00025 -0.00029 1.84275 A104 2.24701 0.00153 0.00054 0.00131 0.00181 2.24882 A105 2.18729 -0.00160 -0.00051 -0.00254 -0.00307 2.18422 A106 2.12686 0.00017 0.00042 0.00210 0.00250 2.12936 A107 2.09533 0.00215 0.00012 0.00284 0.00284 2.09818 A108 2.05742 -0.00238 -0.00072 -0.00655 -0.00737 2.05005 A109 1.90788 -0.00005 -0.00002 0.00061 0.00059 1.90846 A110 1.90841 -0.00036 -0.00559 -0.02317 -0.02876 1.87965 A111 1.85629 0.00018 0.00057 0.00185 0.00242 1.85870 A112 1.86476 -0.00034 0.00158 0.00316 0.00474 1.86949 A113 1.97489 -0.00097 -0.00025 0.00109 0.00084 1.97573 A114 1.93496 0.00013 0.00013 0.00179 0.00192 1.93688 A115 1.92867 0.00137 0.00006 0.00433 0.00430 1.93297 A116 1.81021 -0.00005 -0.00250 -0.01549 -0.01860 1.79162 A117 2.10510 -0.01081 0.00083 -0.00275 -0.00192 2.10318 A118 2.10859 -0.00293 -0.00130 -0.00455 -0.00584 2.10275 A119 2.23073 -0.00250 0.00058 -0.00748 -0.00690 2.22383 A120 1.99110 -0.00061 -0.00153 -0.00705 -0.00865 1.98244 A121 1.77717 0.00116 -0.00140 -0.00526 -0.00670 1.77047 A122 1.80847 -0.00286 -0.00066 -0.00455 -0.00516 1.80331 A123 2.08601 -0.00405 -0.00076 -0.00725 -0.00823 2.07779 A124 1.99731 0.00069 0.00169 0.00695 0.00859 2.00590 A125 1.76633 0.00625 0.00280 0.01833 0.02108 1.78741 A126 2.02718 0.00046 0.00105 0.00351 0.00456 2.03174 A127 1.82875 0.00509 0.00053 0.00485 0.00536 1.83412 A128 1.71742 0.00163 -0.00108 -0.00384 -0.00490 1.71252 A129 2.02505 -0.00210 -0.00034 -0.00228 -0.00263 2.02241 A130 2.04854 0.00134 0.00098 0.00378 0.00475 2.05329 A131 1.77276 -0.00622 -0.00149 -0.00702 -0.00850 1.76426 D1 -0.01356 -0.00031 -0.00032 -0.00292 -0.00325 -0.01680 D2 -3.13391 -0.00002 -0.00281 -0.01373 -0.01657 3.13271 D3 3.08871 0.00008 0.00563 0.01911 0.02473 3.11344 D4 -0.03164 0.00037 0.00313 0.00830 0.01141 -0.02024 D5 -0.01162 0.00014 0.00144 0.00690 0.00831 -0.00331 D6 3.10152 -0.00017 0.00145 0.00131 0.00272 3.10424 D7 -3.11478 -0.00024 -0.00437 -0.01465 -0.01904 -3.13381 D8 -0.00164 -0.00055 -0.00436 -0.02024 -0.02462 -0.02626 D9 0.00544 0.00031 -0.00147 -0.00582 -0.00728 -0.00185 D10 -3.09893 0.00024 -0.00445 -0.02205 -0.02650 -3.12542 D11 3.12654 0.00004 0.00096 0.00467 0.00560 3.13214 D12 0.02218 -0.00003 -0.00203 -0.01156 -0.01361 0.00856 D13 0.04632 0.00004 -0.00071 -0.00183 -0.00251 0.04381 D14 3.09524 -0.00083 -0.00321 -0.02302 -0.02630 3.06895 D15 -3.06880 0.00033 -0.00073 0.00330 0.00259 -3.06622 D16 -0.01988 -0.00053 -0.00323 -0.01789 -0.02120 -0.04108 D17 0.02807 -0.00013 0.00221 0.01086 0.01305 0.04112 D18 3.12936 -0.00000 0.00545 0.02839 0.03383 -3.11999 D19 -3.09364 0.00020 -0.00303 -0.01299 -0.01603 -3.10967 D20 0.00765 0.00033 0.00021 0.00454 0.00475 0.01240 D21 -0.05494 -0.00005 -0.00115 -0.00723 -0.00838 -0.06332 D22 -3.10579 0.00058 0.00126 0.01305 0.01427 -3.09152 D23 3.06880 -0.00034 0.00354 0.01418 0.01774 3.08654 D24 0.01794 0.00028 0.00595 0.03446 0.04039 0.05833 D25 0.00972 0.00030 -0.00136 -0.00233 -0.00370 0.00602 D26 -3.12832 -0.00008 -0.00067 -0.00179 -0.00247 -3.13078 D27 0.00370 -0.00056 -0.00116 -0.00533 -0.00648 -0.00279 D28 -3.14146 -0.00017 -0.00186 -0.00587 -0.00773 3.13399 D29 0.00663 0.00022 0.00211 0.00970 0.01183 0.01846 D30 -3.12648 0.00070 0.00231 0.01084 0.01317 -3.11332 D31 -0.01636 0.00026 0.00048 -0.00004 0.00044 -0.01592 D32 -3.04538 0.00139 0.00030 0.01441 0.01473 -3.03066 D33 3.11705 -0.00020 0.00029 -0.00114 -0.00085 3.11620 D34 0.08803 0.00093 0.00011 0.01332 0.01344 0.10146 D35 -3.08094 -0.00456 -0.01362 -0.13237 -0.14591 3.05633 D36 1.17457 -0.00486 -0.01565 -0.13720 -0.15267 1.02190 D37 -0.93890 -0.00290 -0.01296 -0.12110 -0.13397 -1.07287 D38 -1.03697 -0.00172 -0.00990 -0.11064 -0.12057 -1.15754 D39 -3.06464 -0.00203 -0.01193 -0.11546 -0.12733 3.09122 D40 1.10507 -0.00007 -0.00924 -0.09936 -0.10863 0.99644 D41 1.09641 -0.00056 -0.00839 -0.10121 -0.10974 0.98667 D42 -0.93126 -0.00087 -0.01042 -0.10603 -0.11650 -1.04776 D43 -3.04473 0.00109 -0.00773 -0.08994 -0.09781 3.14065 D44 -1.91144 0.00367 0.00698 0.12711 0.13391 -1.77753 D45 2.28203 0.00159 0.00428 0.10755 0.11180 2.39384 D46 0.20069 -0.00020 0.00226 0.09820 0.10067 0.30136 D47 -3.11806 -0.00077 0.00235 0.02780 0.03006 -3.08800 D48 1.12934 -0.00219 0.00340 0.03423 0.03763 1.16696 D49 -0.95098 -0.00041 0.00351 0.03165 0.03506 -0.91592 D50 1.12856 -0.00042 -0.00036 0.01528 0.01488 1.14344 D51 -0.90723 -0.00185 0.00069 0.02170 0.02244 -0.88479 D52 -2.98755 -0.00007 0.00080 0.01912 0.01988 -2.96767 D53 -0.97255 -0.00146 -0.00155 0.01214 0.01063 -0.96192 D54 -3.00834 -0.00288 -0.00050 0.01856 0.01819 -2.99015 D55 1.19453 -0.00110 -0.00040 0.01599 0.01563 1.21016 D56 1.32040 -0.00831 -0.00699 -0.04640 -0.05336 1.26704 D57 -2.86555 -0.00566 -0.00416 -0.03381 -0.03798 -2.90353 D58 -0.81409 -0.00372 -0.00216 -0.02651 -0.02869 -0.84277 D59 -3.10980 -0.00112 -0.00151 -0.02841 -0.02992 -3.13972 D60 0.04931 -0.00066 0.00025 -0.02530 -0.02507 0.02424 D61 0.07159 -0.00123 -0.00472 -0.04576 -0.05047 0.02112 D62 -3.05249 -0.00078 -0.00296 -0.04266 -0.04562 -3.09811 D63 3.12147 -0.00059 0.00029 0.00143 0.00171 3.12318 D64 0.03220 -0.00055 -0.00272 -0.00712 -0.00984 0.02236 D65 -0.02084 -0.00019 -0.00105 0.00009 -0.00097 -0.02181 D66 -3.11011 -0.00015 -0.00406 -0.00846 -0.01252 -3.12263 D67 -0.01991 0.00026 0.00008 -0.00110 -0.00104 -0.02095 D68 3.12555 0.00110 0.00327 0.01512 0.01839 -3.13924 D69 3.12225 -0.00006 0.00114 -0.00005 0.00106 3.12331 D70 -0.01548 0.00079 0.00433 0.01618 0.02049 0.00501 D71 -3.13512 -0.00101 -0.00267 -0.01464 -0.01734 3.13073 D72 0.00578 -0.00063 -0.00397 -0.01594 -0.01992 -0.01414 D73 2.80359 0.00068 0.00140 -0.00517 -0.00377 2.79982 D74 0.36085 -0.00028 -0.00032 0.00939 0.00906 0.36992 D75 -0.39011 0.00061 0.00438 0.00330 0.00769 -0.38242 D76 -2.83285 -0.00034 0.00267 0.01787 0.02053 -2.81232 D77 -0.02801 0.00031 0.00332 0.00874 0.01206 -0.01595 D78 -3.11934 0.00035 0.00044 0.00057 0.00100 -3.11833 D79 0.00222 0.00026 0.00176 0.00691 0.00866 0.01088 D80 3.13906 -0.00078 -0.00215 -0.01300 -0.01514 3.12393 D81 0.01820 -0.00061 -0.00283 -0.00958 -0.01243 0.00577 D82 3.05221 -0.00143 -0.00257 -0.02308 -0.02563 3.02657 D83 -3.11945 0.00025 0.00043 0.00694 0.00733 -3.11212 D84 -0.08545 -0.00057 0.00069 -0.00656 -0.00587 -0.09132 D85 -2.72772 0.00238 0.00189 0.02645 0.02833 -2.69939 D86 1.46944 0.00135 0.00226 0.02717 0.02943 1.49888 D87 -0.68013 0.00127 0.00123 0.02337 0.02457 -0.65555 D88 -0.65925 0.00103 0.00273 0.02048 0.02321 -0.63604 D89 -2.74527 -0.00001 0.00309 0.02120 0.02432 -2.72096 D90 1.38834 -0.00008 0.00206 0.01740 0.01946 1.40780 D91 1.40586 0.00078 0.00224 0.01913 0.02134 1.42720 D92 -0.68017 -0.00025 0.00260 0.01986 0.02244 -0.65772 D93 -2.82974 -0.00033 0.00157 0.01606 0.01759 -2.81215 D94 2.64160 0.00110 0.00193 -0.00464 -0.00281 2.63878 D95 0.50720 -0.00038 0.00014 -0.01095 -0.01090 0.49631 D96 -1.53771 -0.00055 -0.00072 -0.01796 -0.01866 -1.55637 D97 -2.55578 -0.00278 -0.00109 -0.02151 -0.02255 -2.57833 D98 1.58375 -0.00161 -0.00362 -0.03496 -0.03852 1.54522 D99 -0.52419 -0.00141 0.00174 -0.00875 -0.00711 -0.53130 D100 -0.46192 -0.00023 -0.00163 -0.02141 -0.02297 -0.48489 D101 -2.60558 0.00094 -0.00415 -0.03486 -0.03894 -2.64452 D102 1.56967 0.00113 0.00120 -0.00865 -0.00753 1.56214 D103 1.55879 -0.00119 -0.00079 -0.01682 -0.01764 1.54115 D104 -0.58487 -0.00002 -0.00332 -0.03027 -0.03361 -0.61848 D105 -2.69280 0.00017 0.00204 -0.00407 -0.00220 -2.69500 D106 2.99026 0.00287 0.00567 0.03924 0.04477 3.03502 D107 0.81930 0.00101 0.00515 0.03695 0.04180 0.86109 D108 -1.20643 0.00025 0.00406 0.03195 0.03589 -1.17054 D109 0.56539 -0.00092 -0.00418 -0.01991 -0.02411 0.54129 D110 -1.42342 -0.00072 -0.00500 -0.02079 -0.02577 -1.44919 D111 2.67980 -0.00079 -0.00420 -0.01943 -0.02363 2.65616 D112 2.61520 -0.00050 -0.00529 -0.02393 -0.02924 2.58595 D113 0.62639 -0.00030 -0.00611 -0.02481 -0.03091 0.59548 D114 -1.55359 -0.00037 -0.00530 -0.02345 -0.02877 -1.58236 D115 -1.47249 -0.00029 -0.00423 -0.01987 -0.02411 -1.49660 D116 2.82189 -0.00009 -0.00505 -0.02075 -0.02577 2.79611 D117 0.64191 -0.00015 -0.00424 -0.01939 -0.02363 0.61828 D118 -2.75334 -0.00019 -0.00040 0.00239 0.00193 -2.75142 D119 1.57325 -0.00023 0.00034 0.00393 0.00435 1.57760 D120 -0.61715 -0.00011 0.00020 0.00405 0.00424 -0.61291 D121 -0.01838 -0.00062 -0.00219 -0.00144 -0.00358 -0.02195 D122 -2.08381 -0.00006 0.00057 0.01144 0.01210 -2.07171 D123 2.01070 0.00017 -0.00174 -0.00002 -0.00171 2.00899 D124 2.15890 -0.00037 0.00404 0.03435 0.03838 2.19728 D125 0.09346 0.00019 0.00680 0.04724 0.05406 0.14752 D126 -2.09521 0.00041 0.00449 0.03578 0.04025 -2.05496 D127 -2.06751 -0.00123 -0.00495 -0.01334 -0.01835 -2.08586 D128 2.15024 -0.00066 -0.00219 -0.00046 -0.00267 2.14757 D129 -0.03843 -0.00044 -0.00449 -0.01192 -0.01648 -0.05491 D130 0.64284 -0.00030 -0.00925 -0.16693 -0.17579 0.46705 D131 -1.40872 0.00025 -0.01144 -0.17963 -0.19087 -1.59958 D132 2.78967 -0.00007 -0.00884 -0.16507 -0.17451 2.61516 D133 1.81408 -0.00094 0.00400 0.00764 0.01165 1.82573 D134 -0.29074 0.00022 0.00393 0.01234 0.01631 -0.27443 D135 -2.37943 0.00026 0.00379 0.01148 0.01531 -2.36412 D136 -2.45575 -0.00090 0.00315 0.00327 0.00641 -2.44934 D137 1.72262 0.00026 0.00308 0.00797 0.01107 1.73369 D138 -0.36606 0.00029 0.00294 0.00711 0.01006 -0.35600 D139 -0.31681 -0.00088 0.00354 0.00557 0.00911 -0.30769 D140 -2.42163 0.00028 0.00346 0.01027 0.01377 -2.40785 D141 1.77288 0.00032 0.00333 0.00942 0.01277 1.78565 D142 -0.55802 -0.00051 -0.00830 -0.03744 -0.04579 -0.60381 D143 -2.49675 -0.00030 -0.00939 -0.04112 -0.05045 -2.54719 D144 1.64156 -0.00048 -0.00918 -0.04020 -0.04938 1.59217 D145 2.56907 0.00207 0.00754 0.03800 0.04547 2.61454 D146 0.50962 0.00103 0.00585 0.02552 0.03127 0.54089 D147 -1.59549 0.00115 0.00659 0.03135 0.03799 -1.55751 D148 -1.61603 0.00131 0.00790 0.03999 0.04788 -1.56815 D149 2.60770 0.00026 0.00621 0.02751 0.03369 2.64139 D150 0.50259 0.00038 0.00695 0.03335 0.04040 0.54299 D151 0.54205 0.00132 0.00806 0.04140 0.04945 0.59149 D152 -1.51741 0.00027 0.00636 0.02892 0.03525 -1.48216 D153 2.66067 0.00039 0.00710 0.03476 0.04197 2.70263 D154 -0.52257 -0.00026 0.00255 0.10803 0.11043 -0.41214 D155 -2.49584 0.00049 0.00400 0.11582 0.11993 -2.37591 D156 1.64755 -0.00004 0.00405 0.11545 0.11955 1.76709 D157 -0.99242 0.00049 0.00066 0.01220 0.01289 -0.97953 D158 2.28217 0.00167 0.00040 0.02907 0.02949 2.31166 D159 1.09362 0.00073 0.00085 0.01053 0.01133 1.10495 D160 -1.91498 0.00192 0.00058 0.02740 0.02793 -1.88705 D161 -3.11274 -0.00093 0.00011 0.00512 0.00525 -3.10749 D162 0.16185 0.00025 -0.00016 0.02199 0.02185 0.18370 D163 -0.13210 0.00029 -0.00243 -0.00028 -0.00269 -0.13479 D164 -2.31867 -0.00309 -0.00293 -0.00296 -0.00587 -2.32454 D165 1.94016 -0.00025 -0.00175 0.00390 0.00215 1.94231 D166 0.56791 0.00020 -0.00463 -0.07018 -0.07479 0.49312 D167 -2.66271 -0.00051 -0.00698 -0.09011 -0.09702 -2.75974 D168 2.60590 0.00119 -0.00385 -0.06450 -0.06848 2.53743 D169 -0.62472 0.00048 -0.00621 -0.08442 -0.09071 -0.71543 D170 -1.57979 -0.00023 -0.00666 -0.07674 -0.08337 -1.66316 D171 1.47277 -0.00095 -0.00902 -0.09667 -0.10561 1.36716 D172 -0.84337 -0.00164 -0.00734 -0.04175 -0.04898 -0.89235 D173 -3.01152 -0.00439 -0.00896 -0.05373 -0.06262 -3.07414 D174 1.23569 -0.00143 -0.00520 -0.03612 -0.04130 1.19439 D175 3.07146 0.00071 -0.00108 -0.00604 -0.00710 3.06436 D176 0.20292 -0.00108 -0.00106 -0.02539 -0.02645 0.17647 D177 -0.08852 0.00022 -0.00293 -0.00932 -0.01224 -0.10076 D178 -2.95706 -0.00157 -0.00291 -0.02867 -0.03159 -2.98865 D179 2.83329 -0.00052 -0.00152 -0.01726 -0.01875 2.81455 D180 0.56152 0.00415 0.00157 0.00057 0.00209 0.56361 D181 -1.26708 -0.00207 -0.00081 -0.01610 -0.01689 -1.28398 D182 0.00706 -0.00058 -0.00014 -0.01124 -0.01136 -0.00431 D183 -2.25185 -0.00245 -0.00091 -0.01494 -0.01587 -2.26772 D184 2.20923 0.00250 0.00088 -0.00740 -0.00652 2.20271 D185 2.67624 -0.00399 -0.00519 -0.07350 -0.07861 2.59762 D186 0.46492 -0.00141 -0.00137 -0.05460 -0.05605 0.40887 D187 -1.74538 -0.00496 -0.00547 -0.07463 -0.08010 -1.82549 D188 2.06880 -0.00079 -0.00548 -0.04779 -0.05327 2.01553 D189 -0.19138 -0.00418 -0.00708 -0.05493 -0.06199 -0.25337 D190 -2.43380 0.00035 -0.00696 -0.05280 -0.05977 -2.49358 D191 -1.82507 -0.00080 0.00272 0.00945 0.01217 -1.81290 D192 0.35373 -0.00320 0.00136 0.00156 0.00279 0.35652 D193 2.62127 -0.00316 0.00352 0.01069 0.01434 2.63561 D194 2.80972 -0.00465 0.00187 -0.00281 -0.00092 2.80880 D195 -1.28625 -0.00213 0.00293 0.00083 0.00376 -1.28248 D196 0.94108 -0.00903 0.00193 -0.00535 -0.00345 0.93764 Item Value Threshold Converged? Maximum Force 0.010812 0.002500 NO RMS Force 0.001680 0.001667 NO Maximum Displacement 1.964905 0.010000 NO RMS Displacement 0.587350 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H28N7O14P2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.559849 -3.390003 0.548441 2 6 0 2.881406 -2.397176 1.472961 3 6 0 1.305711 -3.387733 -0.038380 4 6 0 0.715300 -1.426671 1.155147 5 6 0 4.244964 -1.407840 1.053094 6 6 0 1.914452 0.432081 -2.125414 7 6 0 -0.799284 3.740233 -0.715688 8 6 0 -4.244604 -1.697610 0.713948 9 6 0 1.948842 -1.398961 1.785561 10 6 0 2.829742 -1.244773 -1.196697 11 6 0 3.332843 -2.490517 -0.768599 12 6 0 3.139824 -0.149235 -0.384231 13 6 0 0.695931 3.804828 -0.508061 14 6 0 -3.078038 -1.992710 -0.203226 15 6 0 1.510648 4.064410 -1.783349 16 6 0 -3.030432 -3.412919 -0.827913 17 6 0 2.874621 3.430971 -1.401704 18 6 0 -1.474426 -3.677308 -0.940807 19 6 0 2.479580 2.277781 -0.447214 20 6 0 -0.905379 -2.360375 -0.396287 21 6 0 2.383094 -0.341121 2.785948 22 7 0 3.092057 -3.652420 -1.450844 23 7 0 1.488040 0.634545 3.102244 24 7 0 4.035897 -2.549419 0.374596 25 7 0 3.837580 -0.170769 0.754276 26 7 0 2.069735 -0.857281 -2.289902 27 7 0 2.543875 0.939264 -0.999377 28 7 0 0.409406 -2.427832 0.294183 29 8 0 1.597184 5.458349 -2.019580 30 8 0 -3.698678 -3.611992 -2.046730 31 8 0 3.616722 4.364301 -0.652641 32 8 0 -1.030498 -3.873032 -2.258815 33 8 0 -1.683019 1.747258 2.401514 34 8 0 -5.923335 1.520948 0.780520 35 8 0 3.513481 -0.393774 3.243353 36 8 0 -1.304648 0.787033 0.035634 37 8 0 -4.614103 0.536016 -1.258827 38 8 0 1.128996 2.528526 -0.048475 39 8 0 -1.852628 -1.930010 0.539080 40 8 0 -1.412593 3.375047 0.553689 41 8 0 -4.221802 -0.329239 1.176956 42 8 0 -3.535042 2.023195 0.670134 43 15 0 -1.905722 1.885362 0.813050 44 15 0 -4.589715 0.874778 0.179206 45 1 0 3.272834 -4.157545 0.270815 46 1 0 3.848256 -2.361948 1.965237 47 1 0 0.989364 -4.103346 -0.789949 48 1 0 -0.071897 -0.696988 1.293241 49 1 0 4.828494 -1.510553 1.965462 50 1 0 1.343572 1.070606 -2.786943 51 1 0 -1.208379 4.705573 -1.021710 52 1 0 -1.036481 2.973617 -1.457575 53 1 0 -4.206484 -2.311807 1.616562 54 1 0 -5.174143 -1.900314 0.175101 55 1 0 0.931592 4.576799 0.237350 56 1 0 -3.056591 -1.235699 -1.002384 57 1 0 1.061556 3.534230 -2.635051 58 1 0 -3.485987 -4.151660 -0.166753 59 1 0 3.442981 3.065624 -2.268851 60 1 0 -1.194308 -4.512266 -0.282493 61 1 0 3.144514 2.275779 0.420185 62 1 0 -0.776615 -1.629727 -1.207488 63 1 0 3.733046 -4.409894 -1.246890 64 1 0 2.832472 -3.552846 -2.424603 65 1 0 1.780030 1.283719 3.822105 66 1 0 0.512008 0.635364 2.840033 67 1 0 1.783444 5.614075 -2.958080 68 1 0 -3.727298 -2.756926 -2.511687 69 1 0 3.399372 5.244771 -1.013391 70 1 0 -1.799014 -4.176604 -2.778717 71 1 0 -1.813552 2.585138 2.881783 72 1 0 -6.605511 1.614996 0.092946 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0904324 0.0727309 0.0509836 724 basis functions, 1392 primitive gaussians, 724 cartesian basis functions 172 alpha electrons 172 beta electrons nuclear repulsion energy 7058.2259739833 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2935.59127546 A.U. after 19 cycles Convg = 0.8001D-08 -V/T = 2.0068 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 5.814200953 RMS 0.775812602 Step number 33 out of a maximum of 413 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-6.82D+01 RLast= 7.07D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00187 0.00238 0.00345 0.00465 0.00645 Eigenvalues --- 0.00682 0.00816 0.00850 0.01092 0.01296 Eigenvalues --- 0.01370 0.01449 0.01662 0.01719 0.01901 Eigenvalues --- 0.01936 0.01953 0.01977 0.02022 0.02048 Eigenvalues --- 0.02056 0.02097 0.02126 0.02147 0.02198 Eigenvalues --- 0.02236 0.02278 0.02351 0.02422 0.02556 Eigenvalues --- 0.02590 0.02741 0.02870 0.02984 0.03112 Eigenvalues --- 0.03147 0.03200 0.03358 0.03463 0.03745 Eigenvalues --- 0.03824 0.04121 0.04190 0.04332 0.04585 Eigenvalues --- 0.04638 0.04832 0.04944 0.04984 0.05188 Eigenvalues --- 0.05308 0.05341 0.05429 0.05475 0.05514 Eigenvalues --- 0.05538 0.05580 0.05655 0.05757 0.05916 Eigenvalues --- 0.05970 0.06014 0.06261 0.06374 0.06493 Eigenvalues --- 0.06812 0.07069 0.07139 0.08096 0.08380 Eigenvalues --- 0.08523 0.09280 0.09871 0.10376 0.11056 Eigenvalues --- 0.11689 0.11986 0.13088 0.13716 0.13925 Eigenvalues --- 0.14122 0.14394 0.14648 0.15317 0.15485 Eigenvalues --- 0.15860 0.15893 0.15927 0.15960 0.15989 Eigenvalues --- 0.15992 0.15999 0.16000 0.16002 0.16009 Eigenvalues --- 0.16016 0.16040 0.16063 0.16108 0.16288 Eigenvalues --- 0.16444 0.16541 0.17187 0.17742 0.18057 Eigenvalues --- 0.18466 0.19047 0.19539 0.19727 0.19878 Eigenvalues --- 0.20826 0.21363 0.21839 0.22067 0.22459 Eigenvalues --- 0.22832 0.23446 0.23584 0.23631 0.23722 Eigenvalues --- 0.24215 0.24813 0.24931 0.24964 0.24982 Eigenvalues --- 0.25027 0.25034 0.25281 0.25548 0.25742 Eigenvalues --- 0.26381 0.26587 0.27649 0.27903 0.28171 Eigenvalues --- 0.28225 0.29746 0.31272 0.31743 0.33849 Eigenvalues --- 0.33993 0.34033 0.34179 0.34182 0.34230 Eigenvalues --- 0.34232 0.34256 0.34329 0.34334 0.34906 Eigenvalues --- 0.35416 0.35775 0.37789 0.37974 0.38191 Eigenvalues --- 0.38997 0.39321 0.39780 0.40116 0.40692 Eigenvalues --- 0.40962 0.41419 0.41559 0.42337 0.43334 Eigenvalues --- 0.43635 0.43697 0.43798 0.43890 0.44105 Eigenvalues --- 0.44345 0.44610 0.45076 0.45860 0.47092 Eigenvalues --- 0.48981 0.49996 0.50208 0.50584 0.51009 Eigenvalues --- 0.51253 0.51340 0.51381 0.51550 0.52107 Eigenvalues --- 0.53195 0.54656 0.55118 0.55859 0.56852 Eigenvalues --- 0.59639 0.60953 0.61075 0.61262 0.63061 Eigenvalues --- 0.64484 0.66105 0.72314 0.76882 0.78590 Eigenvalues --- 0.84553 0.89798 0.94274 0.96059 0.96285 Eigenvalues --- 0.98894 0.99362 1.00560 1.21626 86.81360 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.00108 0.41189 0.00702 0.15498 0.23916 DIIS coeff's: -0.10104 -0.05994 0.38296 -0.30295 0.26683 Cosine: 0.996 > 0.000 Length: 1.324 GDIIS step was calculated using 10 of the last 33 vectors. Maximum step size ( 0.354) exceeded in Quadratic search. -- Step size scaled by 0.329 Iteration 1 RMS(Cart)= 0.25153573 RMS(Int)= 0.00237613 Iteration 2 RMS(Cart)= 0.01033672 RMS(Int)= 0.00010476 Iteration 3 RMS(Cart)= 0.00002202 RMS(Int)= 0.00010455 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010455 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63469 0.07090 -0.00043 0.00012 -0.00029 2.63440 R2 2.61659 -0.07037 -0.00046 -0.00006 -0.00051 2.61608 R3 2.04802 -0.02105 -0.00039 -0.00012 -0.00051 2.04751 R4 2.64820 -0.03080 -0.00042 0.00015 -0.00026 2.64794 R5 2.05135 -0.00892 -0.00035 -0.00006 -0.00041 2.05095 R6 2.56012 -0.07785 -0.00000 -0.00002 -0.00003 2.56010 R7 2.05019 -0.00705 -0.00062 0.00002 -0.00059 2.04959 R8 2.61836 -0.08618 0.00086 -0.00029 0.00056 2.61891 R9 2.56137 -0.00386 -0.00008 0.00027 0.00018 2.56155 R10 2.04509 -0.00079 -0.00042 -0.00023 -0.00065 2.04444 R11 2.54045 0.06173 0.00038 0.00045 0.00083 2.54128 R12 2.52517 -0.06918 0.00026 -0.00027 -0.00001 2.52516 R13 2.05579 -0.00016 -0.00024 -0.00000 -0.00024 2.05555 R14 2.47376 -0.08158 0.00019 0.00010 0.00029 2.47405 R15 2.61941 0.02130 -0.00014 -0.00018 -0.00033 2.61909 R16 2.04513 -0.00065 -0.00020 -0.00005 -0.00024 2.04489 R17 2.85527 0.34263 0.00244 0.00042 0.00285 2.85812 R18 2.75202 0.59949 0.00018 -0.00052 -0.00034 2.75168 R19 2.06395 -0.00075 0.00003 -0.00002 0.00001 2.06396 R20 2.06522 0.00066 0.00037 -0.00006 0.00030 2.06552 R21 2.85916 -0.51676 0.00023 -0.00039 -0.00015 2.85900 R22 2.73020 0.09160 0.00075 -0.00044 0.00031 2.73051 R23 2.06439 -0.00069 -0.00010 0.00001 -0.00010 2.06430 R24 2.06620 0.00107 0.00047 0.00003 0.00050 2.06669 R25 2.87112 -0.00220 -0.00057 -0.00001 -0.00058 2.87054 R26 2.66462 -0.12346 -0.00025 -0.00028 -0.00052 2.66410 R27 2.64322 0.03743 -0.00013 0.00029 0.00016 2.64338 R28 2.62043 -0.08290 -0.00044 -0.00016 -0.00058 2.61985 R29 2.58655 0.05297 -0.00251 0.00130 -0.00121 2.58534 R30 2.53860 0.04204 0.00076 -0.00003 0.00073 2.53933 R31 2.52371 -0.06376 0.00042 -0.00002 0.00040 2.52410 R32 2.61738 -0.11630 -0.00014 -0.00035 -0.00051 2.61687 R33 2.90152 -0.01688 -0.00022 0.00002 -0.00019 2.90133 R34 2.69093 0.84977 0.00006 0.00033 0.00040 2.69133 R35 2.07622 -0.00025 0.00012 -0.00009 0.00003 2.07624 R36 2.93334 0.01024 -0.00342 -0.00000 -0.00342 2.92992 R37 2.71001 -0.30336 0.00439 -0.00188 0.00253 2.71254 R38 2.08057 -0.00098 -0.00198 0.00045 -0.00153 2.07904 R39 2.93201 -0.89139 -0.00193 -0.00010 -0.00204 2.92998 R40 2.67672 -0.00064 0.00131 -0.00026 0.00105 2.67777 R41 2.07713 0.00029 0.00002 0.00012 0.00014 2.07726 R42 2.99019 0.15881 -0.00293 0.00027 -0.00271 2.98748 R43 2.65350 0.00955 0.00133 0.00069 0.00202 2.65552 R44 2.06179 0.00239 0.00243 -0.00018 0.00225 2.06405 R45 2.92569 -0.67009 -0.00066 -0.00061 -0.00128 2.92441 R46 2.66103 -0.00063 0.00147 -0.00043 0.00104 2.66207 R47 2.07737 0.00074 -0.00005 0.00007 0.00002 2.07739 R48 2.89975 0.05154 0.00349 -0.00000 0.00346 2.90321 R49 2.65406 0.00038 0.00167 -0.00174 -0.00007 2.65399 R50 2.07784 -0.00067 -0.00013 0.00017 0.00004 2.07788 R51 2.73890 -0.02637 -0.00124 0.00099 -0.00025 2.73865 R52 2.70300 1.08199 0.00303 -0.00078 0.00224 2.70524 R53 2.06536 0.00003 0.00001 0.00001 0.00002 2.06538 R54 2.80925 -0.13671 0.00262 -0.00141 0.00121 2.81047 R55 2.64387 -0.54019 0.00007 0.00058 0.00070 2.64457 R56 2.07739 -0.00006 -0.00089 0.00045 -0.00043 2.07696 R57 2.57245 -0.00082 -0.00005 -0.00062 -0.00067 2.57178 R58 2.30652 0.01380 -0.00046 0.00029 -0.00018 2.30635 R59 1.91435 0.00131 -0.00078 0.00026 -0.00052 1.91383 R60 1.91368 0.00571 -0.00092 0.00033 -0.00059 1.91309 R61 1.91309 -0.00124 -0.00009 -0.00018 -0.00028 1.91282 R62 1.90983 -0.00076 -0.00066 0.00011 -0.00055 1.90928 R63 1.83189 0.00109 0.00041 0.00014 0.00054 1.83243 R64 1.84008 -0.00058 -0.00082 0.00006 -0.00076 1.83931 R65 1.84440 -0.00032 -0.00036 0.00004 -0.00032 1.84408 R66 1.84485 0.00050 -0.00084 0.00065 -0.00020 1.84465 R67 3.04234 -0.00058 0.00009 -0.00030 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0.02147 -3.07664 D63 3.12318 0.12532 -0.00222 -0.00016 -0.00239 3.12079 D64 0.02236 -0.01442 -0.00081 -0.00042 -0.00123 0.02113 D65 -0.02181 -0.07002 -0.00092 -0.00135 -0.00226 -0.02407 D66 -3.12263 -0.20976 0.00049 -0.00160 -0.00111 -3.12374 D67 -0.02095 -0.00731 0.00201 0.00010 0.00211 -0.01884 D68 -3.13924 -0.41993 -0.00426 -0.00234 -0.00660 3.13734 D69 3.12331 0.14613 0.00098 0.00103 0.00201 3.12532 D70 0.00501 -0.26648 -0.00528 -0.00141 -0.00670 -0.00169 D71 3.13073 0.42164 0.00413 0.00276 0.00689 3.13762 D72 -0.01414 0.23321 0.00539 0.00162 0.00701 -0.00713 D73 2.79982 -0.07583 0.01750 -0.00799 0.00923 2.80906 D74 0.36992 -0.06273 -0.01109 0.00280 -0.00801 0.36191 D75 -0.38242 0.05925 0.01608 -0.00774 0.00807 -0.37434 D76 -2.81232 0.07235 -0.01250 0.00305 -0.00917 -2.82149 D77 -0.01595 0.04216 -0.00007 0.00025 0.00018 -0.01577 D78 -3.11833 -0.08920 0.00128 0.00001 0.00129 -3.11704 D79 0.01088 -0.00347 -0.00201 0.00036 -0.00164 0.00924 D80 3.12393 0.50254 0.00567 0.00335 0.00902 3.13295 D81 0.00577 0.18649 0.00297 0.00063 0.00360 0.00937 D82 3.02657 0.55935 0.01425 -0.00166 0.01258 3.03915 D83 -3.11212 -0.23479 -0.00341 -0.00185 -0.00526 -3.11738 D84 -0.09132 0.13807 0.00788 -0.00414 0.00372 -0.08760 D85 -2.69939 -1.23700 -0.01119 0.00342 -0.00776 -2.70715 D86 1.49888 -0.76003 -0.01150 0.00326 -0.00824 1.49064 D87 -0.65555 -0.72164 -0.01030 0.00460 -0.00569 -0.66124 D88 -0.63604 -0.32156 -0.01041 0.00675 -0.00366 -0.63970 D89 -2.72096 0.15541 -0.01072 0.00659 -0.00414 -2.72510 D90 1.40780 0.19380 -0.00952 0.00792 -0.00159 1.40621 D91 1.42720 -0.31719 -0.00920 0.00667 -0.00252 1.42468 D92 -0.65772 0.15978 -0.00951 0.00651 -0.00300 -0.66072 D93 -2.81215 0.19817 -0.00832 0.00784 -0.00045 -2.81260 D94 2.63878 -0.81021 0.00934 -0.00751 0.00187 2.64065 D95 0.49631 0.12272 0.01167 -0.00706 0.00467 0.50097 D96 -1.55637 0.09915 0.01515 -0.00719 0.00796 -1.54841 D97 -2.57833 1.42496 0.00646 0.00844 0.01488 -2.56345 D98 1.54522 0.88623 0.01261 0.00941 0.02205 1.56727 D99 -0.53130 0.88616 0.00217 0.00937 0.01161 -0.51970 D100 -0.48489 0.17357 0.00838 0.00679 0.01516 -0.46973 D101 -2.64452 -0.36516 0.01453 0.00776 0.02233 -2.62220 D102 1.56214 -0.36523 0.00410 0.00773 0.01188 1.57402 D103 1.54115 0.59952 0.00480 0.00821 0.01301 1.55416 D104 -0.61848 0.06079 0.01095 0.00918 0.02017 -0.59830 D105 -2.69500 0.06072 0.00051 0.00915 0.00973 -2.68528 D106 3.03502 -0.65566 -0.00837 -0.00551 -0.01380 3.02122 D107 0.86109 -0.30084 -0.01122 -0.00411 -0.01520 0.84589 D108 -1.17054 -0.16135 -0.00773 -0.00518 -0.01285 -1.18339 D109 0.54129 0.24994 0.00482 -0.00421 0.00065 0.54194 D110 -1.44919 0.20235 0.00554 -0.00509 0.00047 -1.44872 D111 2.65616 0.25111 0.00465 -0.00518 -0.00050 2.65566 D112 2.58595 0.02283 0.00771 -0.00550 0.00223 2.58818 D113 0.59548 -0.02476 0.00843 -0.00639 0.00205 0.59752 D114 -1.58236 0.02400 0.00754 -0.00647 0.00108 -1.58128 D115 -1.49660 -0.04159 0.00488 -0.00553 -0.00064 -1.49724 D116 2.79611 -0.08917 0.00560 -0.00642 -0.00083 2.79529 D117 0.61828 -0.04041 0.00471 -0.00650 -0.00180 0.61648 D118 -2.75142 0.01485 0.00510 -0.00644 -0.00130 -2.75271 D119 1.57760 0.03212 0.00403 -0.00702 -0.00303 1.57457 D120 -0.61291 -0.04645 0.00511 -0.00733 -0.00221 -0.61512 D121 -0.02195 0.13762 -0.00231 -0.00672 -0.00901 -0.03097 D122 -2.07171 -0.10870 -0.00316 -0.01054 -0.01372 -2.08544 D123 2.00899 -0.12844 0.00024 -0.00940 -0.00919 1.99980 D124 2.19728 0.25862 -0.01991 -0.00554 -0.02540 2.17188 D125 0.14752 0.01230 -0.02077 -0.00936 -0.03011 0.11741 D126 -2.05496 -0.00744 -0.01737 -0.00823 -0.02558 -2.08054 D127 -2.08586 0.28957 0.00221 -0.00840 -0.00615 -2.09201 D128 2.14757 0.04325 0.00135 -0.01222 -0.01086 2.13671 D129 -0.05491 0.02351 0.00475 -0.01109 -0.00632 -0.06123 D130 0.46705 0.06155 0.15388 -0.04172 0.11205 0.57910 D131 -1.59958 -0.16867 0.16138 -0.04219 0.11905 -1.48053 D132 2.61516 0.10934 0.15293 -0.04047 0.11272 2.72787 D133 1.82573 0.54352 0.00345 0.00118 0.00462 1.83035 D134 -0.27443 0.05152 0.00243 0.00024 0.00266 -0.27177 D135 -2.36412 -0.04199 0.00317 -0.00069 0.00245 -2.36166 D136 -2.44934 0.42718 0.00517 0.00216 0.00734 -2.44199 D137 1.73369 -0.06482 0.00416 0.00122 0.00538 1.73907 D138 -0.35600 -0.15832 0.00490 0.00029 0.00518 -0.35082 D139 -0.30769 0.40645 0.00458 0.00188 0.00646 -0.30123 D140 -2.40785 -0.08555 0.00356 0.00094 0.00450 -2.40335 D141 1.78565 -0.17906 0.00430 0.00000 0.00430 1.78994 D142 -0.60381 0.06802 0.00320 0.00470 0.00792 -0.59589 D143 -2.54719 -0.10209 0.00416 0.00363 0.00776 -2.53944 D144 1.59217 0.03540 0.00393 0.00448 0.00841 1.60059 D145 2.61454 -1.14089 -0.00586 0.00064 -0.00522 2.60932 D146 0.54089 -0.35642 -0.00404 0.00401 -0.00002 0.54087 D147 -1.55751 -0.48378 -0.00350 0.00337 -0.00015 -1.55766 D148 -1.56815 -0.62870 -0.00901 0.00271 -0.00629 -1.57444 D149 2.64139 0.15577 -0.00718 0.00609 -0.00109 2.64030 D150 0.54299 0.02841 -0.00664 0.00544 -0.00122 0.54177 D151 0.59149 -0.62503 -0.00980 0.00366 -0.00614 0.58536 D152 -1.48216 0.15943 -0.00797 0.00703 -0.00093 -1.48309 D153 2.70263 0.03208 -0.00743 0.00638 -0.00107 2.70157 D154 -0.41214 0.14227 -0.13796 0.05223 -0.08568 -0.49783 D155 -2.37591 -0.09330 -0.13848 0.05027 -0.08825 -2.46416 D156 1.76709 -0.05040 -0.13917 0.05010 -0.08907 1.67802 D157 -0.97953 -0.38550 -0.00572 -0.00709 -0.01284 -0.99236 D158 2.31166 -0.89206 -0.01975 -0.00425 -0.02402 2.28764 D159 1.10495 -0.48792 -0.00563 -0.00626 -0.01186 1.09309 D160 -1.88705 -0.99449 -0.01965 -0.00342 -0.02304 -1.91010 D161 -3.10749 0.26671 -0.00361 -0.00553 -0.00916 -3.11664 D162 0.18370 -0.23986 -0.01764 -0.00270 -0.02034 0.16336 D163 -0.13479 -0.19340 -0.00911 0.00428 -0.00486 -0.13965 D164 -2.32454 1.29305 -0.00818 0.00526 -0.00293 -2.32747 D165 1.94231 0.07980 -0.01126 0.00498 -0.00629 1.93602 D166 0.49312 -0.10905 0.05998 -0.01445 0.04551 0.53863 D167 -2.75974 0.33013 0.06920 -0.00972 0.05945 -2.70029 D168 2.53743 -0.46766 0.05863 -0.01706 0.04162 2.57905 D169 -0.71543 -0.02849 0.06785 -0.01233 0.05556 -0.65987 D170 -1.66316 -0.33238 0.06073 -0.01585 0.04486 -1.61830 D171 1.36716 0.10679 0.06995 -0.01112 0.05880 1.42597 D172 -0.89235 0.39997 0.01088 -0.00029 0.01052 -0.88182 D173 -3.07414 0.92974 0.01515 0.00101 0.01614 -3.05800 D174 1.19439 0.40382 0.00962 -0.00067 0.00891 1.20330 D175 3.06436 -0.00483 -0.00275 0.00468 0.00185 3.06621 D176 0.17647 -0.00436 0.02993 -0.01641 0.01360 0.19007 D177 -0.10076 0.00371 -0.00359 0.00598 0.00231 -0.09845 D178 -2.98865 0.00419 0.02909 -0.01511 0.01405 -2.97459 D179 2.81455 0.15464 0.01131 -0.00027 0.01104 2.82559 D180 0.56361 -1.70685 0.00814 -0.00327 0.00488 0.56848 D181 -1.28398 1.55442 0.01225 -0.00044 0.01181 -1.27217 D182 -0.00431 0.15511 0.01331 -0.00465 0.00866 0.00435 D183 -2.26772 1.09279 0.01465 -0.00486 0.00978 -2.25794 D184 2.20271 -1.24842 0.01143 -0.00411 0.00732 2.21003 D185 2.59762 1.36294 0.06076 -0.01366 0.04710 2.64472 D186 0.40887 0.61355 0.05653 -0.01527 0.04126 0.45012 D187 -1.82549 2.09354 0.06232 -0.01366 0.04867 -1.77682 D188 2.01553 -0.03661 0.03137 -0.00753 0.02383 2.03936 D189 -0.25337 1.38561 0.03303 -0.00757 0.02546 -0.22791 D190 -2.49358 -0.65408 0.03286 -0.00700 0.02587 -2.46770 D191 -1.81290 0.68502 0.00186 -0.00261 -0.00075 -1.81365 D192 0.35652 1.80274 0.00510 -0.00259 0.00252 0.35904 D193 2.63561 1.32642 0.00118 -0.00242 -0.00124 2.63437 D194 2.80880 2.28798 0.01097 -0.00160 0.00937 2.81817 D195 -1.28248 1.39629 0.01025 -0.00102 0.00922 -1.27326 D196 0.93764 4.59465 0.01193 -0.00140 0.01053 0.94817 Item Value Threshold Converged? Maximum Force 5.814201 0.002500 NO RMS Force 0.775813 0.001667 NO Maximum Displacement 1.024818 0.010000 NO RMS Displacement 0.257221 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H28N7O14P2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.288703 -3.671361 0.743159 2 6 0 2.553741 -2.786688 1.787437 3 6 0 1.103439 -3.550957 0.038084 4 6 0 0.472327 -1.684184 1.354681 5 6 0 4.604294 -1.321242 0.794735 6 6 0 2.118549 0.629433 -2.195260 7 6 0 -0.715344 3.735383 -0.550683 8 6 0 -4.409270 -1.621211 0.458339 9 6 0 1.636057 -1.775484 2.101697 10 6 0 3.139561 -1.061501 -1.415421 11 6 0 3.722226 -2.305388 -1.098047 12 6 0 3.399355 -0.019309 -0.519299 13 6 0 0.778780 3.828460 -0.335169 14 6 0 -3.191048 -1.924384 -0.386019 15 6 0 1.579517 4.209678 -1.588443 16 6 0 -3.160369 -3.308384 -1.084221 17 6 0 2.966810 3.602425 -1.255821 18 6 0 -1.618497 -3.657499 -1.079540 19 6 0 2.617918 2.369137 -0.388565 20 6 0 -1.025244 -2.400642 -0.424852 21 6 0 2.010339 -0.832402 3.232160 22 7 0 3.535921 -3.420395 -1.868600 23 7 0 1.117687 0.139679 3.564356 24 7 0 4.449003 -2.414331 0.026947 25 7 0 4.119164 -0.090922 0.603571 26 7 0 2.338973 -0.633007 -2.463017 27 7 0 2.737036 1.079882 -1.039641 28 7 0 0.216442 -2.583310 0.373094 29 8 0 1.613881 5.619709 -1.724682 30 8 0 -3.723406 -3.382609 -2.369594 31 8 0 3.679655 4.503586 -0.440823 32 8 0 -1.079422 -3.825322 -2.365485 33 8 0 -1.729487 1.574593 2.430719 34 8 0 -5.925549 1.682940 0.656390 35 8 0 3.094519 -0.967331 3.776115 36 8 0 -1.321106 0.741848 0.020237 37 8 0 -4.593344 0.737435 -1.386736 38 8 0 1.258075 2.536940 0.026174 39 8 0 -2.023909 -1.956167 0.448964 40 8 0 -1.332317 3.298632 0.693866 41 8 0 -4.354008 -0.286047 1.007967 42 8 0 -3.507579 2.045999 0.661357 43 15 0 -1.893914 1.818505 0.847997 44 15 0 -4.607577 0.992634 0.068276 45 1 0 2.995521 -4.443062 0.462362 46 1 0 3.466869 -2.845156 2.371118 47 1 0 0.837260 -4.178359 -0.805637 48 1 0 -0.291937 -0.929195 1.482485 49 1 0 5.210328 -1.461727 1.687026 50 1 0 1.505104 1.286212 -2.797992 51 1 0 -1.142306 4.707685 -0.806098 52 1 0 -0.934671 3.007028 -1.335606 53 1 0 -4.467635 -2.287300 1.322174 54 1 0 -5.305301 -1.743967 -0.156578 55 1 0 0.992175 4.553066 0.462673 56 1 0 -3.072751 -1.130787 -1.138751 57 1 0 1.146683 3.727908 -2.476634 58 1 0 -3.708903 -4.053903 -0.504295 59 1 0 3.543903 3.322625 -2.148653 60 1 0 -1.441331 -4.535551 -0.441821 61 1 0 3.284587 2.331478 0.476699 62 1 0 -0.787618 -1.645195 -1.186958 63 1 0 4.217010 -4.157560 -1.733024 64 1 0 3.244882 -3.263063 -2.825377 65 1 0 1.361975 0.710171 4.364013 66 1 0 0.165859 0.190033 3.229256 67 1 0 1.792899 5.848044 -2.649937 68 1 0 -3.569329 -2.532500 -2.817850 69 1 0 3.423944 5.399824 -0.730037 70 1 0 -1.802193 -4.139061 -2.941710 71 1 0 -1.845761 2.386201 2.956846 72 1 0 -6.575565 1.848910 -0.048198 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0854670 0.0680649 0.0492266 724 basis functions, 1392 primitive gaussians, 724 cartesian basis functions 172 alpha electrons 172 beta electrons nuclear repulsion energy 6861.6807732405 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2936.09531990 A.U. after 15 cycles Convg = 0.4525D-08 -V/T = 2.0077 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.363744139 RMS 0.053212884 Step number 34 out of a maximum of 413 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.28D-01 RLast= 3.54D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00185 0.00238 0.00346 0.00461 0.00633 Eigenvalues --- 0.00683 0.00819 0.00847 0.01092 0.01295 Eigenvalues --- 0.01373 0.01442 0.01657 0.01722 0.01902 Eigenvalues --- 0.01933 0.01953 0.01977 0.02023 0.02048 Eigenvalues --- 0.02056 0.02096 0.02132 0.02153 0.02199 Eigenvalues --- 0.02237 0.02277 0.02351 0.02423 0.02537 Eigenvalues --- 0.02592 0.02735 0.02871 0.02986 0.03100 Eigenvalues --- 0.03140 0.03199 0.03367 0.03467 0.03748 Eigenvalues --- 0.03832 0.04124 0.04190 0.04333 0.04546 Eigenvalues --- 0.04619 0.04822 0.04954 0.04994 0.05177 Eigenvalues --- 0.05293 0.05341 0.05444 0.05470 0.05516 Eigenvalues --- 0.05540 0.05605 0.05667 0.05743 0.05933 Eigenvalues --- 0.05961 0.06021 0.06245 0.06362 0.06495 Eigenvalues --- 0.06789 0.07061 0.07133 0.08056 0.08373 Eigenvalues --- 0.08503 0.09278 0.09879 0.10371 0.11063 Eigenvalues --- 0.11719 0.11990 0.13105 0.13713 0.13934 Eigenvalues --- 0.14127 0.14430 0.14629 0.15322 0.15469 Eigenvalues --- 0.15859 0.15893 0.15926 0.15956 0.15990 Eigenvalues --- 0.15992 0.15999 0.16000 0.16002 0.16009 Eigenvalues --- 0.16017 0.16040 0.16063 0.16103 0.16278 Eigenvalues --- 0.16420 0.16548 0.17185 0.17735 0.18065 Eigenvalues --- 0.18477 0.19052 0.19537 0.19735 0.19849 Eigenvalues --- 0.20750 0.21351 0.21848 0.22067 0.22450 Eigenvalues --- 0.22784 0.23444 0.23583 0.23636 0.23716 Eigenvalues --- 0.24209 0.24826 0.24940 0.24965 0.24984 Eigenvalues --- 0.25026 0.25033 0.25258 0.25543 0.25749 Eigenvalues --- 0.26376 0.26589 0.27652 0.27902 0.28169 Eigenvalues --- 0.28226 0.29756 0.31229 0.31807 0.33849 Eigenvalues --- 0.33993 0.34034 0.34179 0.34182 0.34230 Eigenvalues --- 0.34232 0.34256 0.34329 0.34334 0.34907 Eigenvalues --- 0.35438 0.35802 0.37812 0.37977 0.38214 Eigenvalues --- 0.38988 0.39325 0.39781 0.40117 0.40693 Eigenvalues --- 0.40964 0.41421 0.41561 0.42339 0.43328 Eigenvalues --- 0.43636 0.43698 0.43798 0.43890 0.44107 Eigenvalues --- 0.44348 0.44610 0.45076 0.45862 0.47190 Eigenvalues --- 0.48985 0.50015 0.50206 0.50581 0.51012 Eigenvalues --- 0.51255 0.51342 0.51384 0.51552 0.52112 Eigenvalues --- 0.53199 0.54678 0.55134 0.55870 0.56860 Eigenvalues --- 0.59661 0.60954 0.61077 0.61262 0.63068 Eigenvalues --- 0.64481 0.66129 0.72315 0.76882 0.78590 Eigenvalues --- 0.84554 0.89704 0.94273 0.96053 0.96284 Eigenvalues --- 0.98895 0.99361 1.00562 1.21523 185.99042 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.07446 -0.07446 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 34 vectors. Maximum step size ( 0.354) exceeded in Quadratic search. -- Step size scaled by 0.109 Iteration 1 RMS(Cart)= 0.34445617 RMS(Int)= 0.00639961 Iteration 2 RMS(Cart)= 0.07820439 RMS(Int)= 0.00025821 Iteration 3 RMS(Cart)= 0.00096378 RMS(Int)= 0.00002853 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00002853 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63440 -0.00109 -0.00000 -0.00155 -0.00156 2.63284 R2 2.61608 -0.00865 -0.00000 -0.00120 -0.00120 2.61488 R3 2.04751 -0.00321 -0.00000 0.00002 0.00001 2.04752 R4 2.64794 -0.00524 -0.00000 -0.00136 -0.00136 2.64658 R5 2.05095 -0.00320 -0.00000 -0.00006 -0.00006 2.05088 R6 2.56010 -0.00391 -0.00000 0.00050 0.00050 2.56060 R7 2.04959 -0.00173 -0.00000 -0.00046 -0.00047 2.04912 R8 2.61891 -0.00516 0.00000 0.00029 0.00030 2.61921 R9 2.56155 -0.00044 0.00000 0.00004 0.00005 2.56160 R10 2.04444 -0.00036 -0.00001 0.00083 0.00083 2.04526 R11 2.54128 0.00386 0.00001 -0.00138 -0.00137 2.53991 R12 2.52516 -0.00578 -0.00000 0.00036 0.00036 2.52552 R13 2.05555 -0.00077 -0.00000 0.00010 0.00010 2.05564 R14 2.47405 -0.00164 0.00000 0.00022 0.00023 2.47428 R15 2.61909 0.00022 -0.00000 0.00009 0.00010 2.61918 R16 2.04489 -0.00026 -0.00000 0.00040 0.00040 2.04529 R17 2.85812 0.03098 0.00002 0.00097 0.00100 2.85912 R18 2.75168 0.03890 -0.00000 0.00050 0.00050 2.75218 R19 2.06396 -0.00048 0.00000 0.00005 0.00005 2.06402 R20 2.06552 0.00045 0.00000 0.00031 0.00032 2.06584 R21 2.85900 -0.03368 -0.00000 -0.00137 -0.00137 2.85763 R22 2.73051 0.01038 0.00000 -0.00035 -0.00034 2.73017 R23 2.06430 -0.00047 -0.00000 -0.00026 -0.00026 2.06404 R24 2.06669 0.00063 0.00000 0.00001 0.00001 2.06670 R25 2.87054 -0.00069 -0.00000 0.00018 0.00018 2.87072 R26 2.66410 -0.00756 -0.00000 0.00033 0.00033 2.66442 R27 2.64338 0.00039 0.00000 -0.00090 -0.00091 2.64247 R28 2.61985 -0.00414 -0.00000 0.00098 0.00096 2.62081 R29 2.58534 0.00049 -0.00001 -0.00161 -0.00162 2.58372 R30 2.53933 0.00035 0.00001 -0.00130 -0.00130 2.53804 R31 2.52410 -0.00106 0.00000 0.00051 0.00052 2.52462 R32 2.61687 -0.00764 -0.00000 0.00129 0.00130 2.61817 R33 2.90133 -0.00048 -0.00000 -0.00171 -0.00173 2.89961 R34 2.69133 0.06266 0.00000 0.00047 0.00045 2.69177 R35 2.07624 -0.00005 0.00000 0.00016 0.00016 2.07641 R36 2.92992 -0.00147 -0.00003 0.00308 0.00306 2.93298 R37 2.71254 -0.01942 0.00002 0.00216 0.00218 2.71473 R38 2.07904 -0.00054 -0.00001 0.00081 0.00079 2.07983 R39 2.92998 -0.06161 -0.00002 0.00097 0.00098 2.93095 R40 2.67777 0.00002 0.00001 0.00032 0.00033 2.67810 R41 2.07726 0.00016 0.00000 -0.00003 -0.00003 2.07724 R42 2.98748 0.00569 -0.00002 0.00018 0.00016 2.98765 R43 2.65552 0.00498 0.00002 -0.00212 -0.00211 2.65341 R44 2.06405 0.00113 0.00002 -0.00155 -0.00153 2.06252 R45 2.92441 -0.04765 -0.00001 0.00072 0.00073 2.92514 R46 2.66207 0.00002 0.00001 0.00030 0.00031 2.66238 R47 2.07739 0.00030 0.00000 0.00014 0.00014 2.07753 R48 2.90321 0.00284 0.00003 -0.00282 -0.00280 2.90040 R49 2.65399 -0.00120 -0.00000 0.00216 0.00216 2.65615 R50 2.07788 -0.00011 0.00000 -0.00035 -0.00035 2.07753 R51 2.73865 -0.00069 -0.00000 -0.00047 -0.00047 2.73817 R52 2.70524 0.07703 0.00002 0.00239 0.00240 2.70764 R53 2.06538 0.00006 0.00000 0.00019 0.00019 2.06557 R54 2.81047 -0.00995 0.00001 0.00147 0.00148 2.81194 R55 2.64457 -0.02983 0.00001 -0.00047 -0.00047 2.64409 R56 2.07696 -0.00044 -0.00000 -0.00003 -0.00003 2.07692 R57 2.57178 -0.00231 -0.00001 0.00041 0.00040 2.57218 R58 2.30635 0.00229 -0.00000 0.00002 0.00002 2.30637 R59 1.91383 0.00035 -0.00000 0.00008 0.00007 1.91391 R60 1.91309 0.00045 -0.00000 -0.00005 -0.00005 1.91303 R61 1.91282 -0.00065 -0.00000 0.00045 0.00045 1.91326 R62 1.90928 -0.00000 -0.00000 0.00051 0.00051 1.90979 R63 1.83243 0.00065 0.00000 0.00001 0.00002 1.83245 R64 1.83931 -0.00020 -0.00001 0.00014 0.00013 1.83945 R65 1.84408 -0.00031 -0.00000 -0.00030 -0.00030 1.84378 R66 1.84465 0.00031 -0.00000 -0.00152 -0.00152 1.84313 R67 3.04213 0.00037 -0.00000 -0.00000 -0.00000 3.04213 R68 1.84094 -0.00054 -0.00001 0.00030 0.00029 1.84124 R69 3.02324 0.00114 0.00001 -0.00006 -0.00005 3.02319 R70 1.83849 -0.00024 -0.00000 0.00036 0.00036 1.83885 R71 2.78533 0.00021 0.00000 0.00072 0.00072 2.78605 R72 2.79168 -0.00019 -0.00000 -0.00059 -0.00059 2.79109 R73 3.00575 0.03304 0.00000 -0.00094 -0.00094 3.00481 R74 3.03673 0.02402 0.00001 -0.00086 -0.00085 3.03588 R75 3.09967 0.02202 -0.00002 0.00020 0.00019 3.09986 R76 3.08860 0.02343 -0.00000 0.00065 0.00064 3.08924 A1 2.08186 0.00277 0.00000 0.00036 0.00034 2.08219 A2 2.12010 -0.00194 -0.00000 -0.00020 -0.00025 2.11985 A3 2.08114 -0.00080 0.00000 -0.00037 -0.00041 2.08074 A4 2.09607 0.00184 -0.00000 0.00009 0.00006 2.09614 A5 2.12778 -0.00137 -0.00001 -0.00071 -0.00075 2.12703 A6 2.05927 -0.00047 0.00001 0.00047 0.00044 2.05970 A7 2.09064 -0.00453 0.00000 0.00014 0.00015 2.09079 A8 2.16037 0.00170 -0.00001 0.00011 0.00009 2.16046 A9 2.03182 0.00317 0.00000 -0.00048 -0.00049 2.03132 A10 2.10035 0.00080 0.00000 -0.00077 -0.00081 2.09954 A11 2.18400 0.00001 -0.00001 -0.00092 -0.00099 2.18301 A12 1.99883 -0.00081 0.00000 0.00169 0.00162 2.00045 A13 2.24566 -0.00281 -0.00001 -0.00019 -0.00021 2.24545 A14 2.01275 0.00258 0.00001 -0.00036 -0.00036 2.01238 A15 2.02477 0.00022 0.00000 0.00059 0.00058 2.02535 A16 1.99193 0.00219 0.00000 -0.00064 -0.00065 1.99128 A17 2.17340 -0.00101 -0.00000 0.00087 0.00086 2.17426 A18 2.11782 -0.00110 -0.00000 -0.00018 -0.00018 2.11763 A19 1.89151 0.25638 0.00006 -0.01061 -0.01058 1.88093 A20 1.94413 -0.12393 -0.00006 -0.00851 -0.00861 1.93551 A21 1.91938 0.01104 0.00003 0.01270 0.01276 1.93214 A22 1.87680 -0.13224 -0.00006 0.00043 0.00026 1.87707 A23 1.90592 -0.03226 0.00004 0.00394 0.00401 1.90993 A24 1.92499 0.02351 -0.00001 0.00172 0.00173 1.92672 A25 1.94622 0.12555 -0.00000 -0.00040 -0.00041 1.94581 A26 1.94139 -0.12079 -0.00002 0.00372 0.00370 1.94509 A27 1.90014 0.06143 0.00002 -0.00511 -0.00508 1.89506 A28 1.83867 -0.00816 -0.00002 0.00103 0.00101 1.83968 A29 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2.70157 0.00169 -0.00001 0.01798 0.01798 2.71954 D154 -0.49783 0.00922 -0.00069 -0.06833 -0.06905 -0.56688 D155 -2.46416 -0.00557 -0.00072 -0.06261 -0.06331 -2.52747 D156 1.67802 -0.00394 -0.00072 -0.06344 -0.06417 1.61385 D157 -0.99236 -0.02948 -0.00010 -0.01653 -0.01659 -1.00895 D158 2.28764 -0.06515 -0.00019 -0.03384 -0.03400 2.25364 D159 1.09309 -0.03446 -0.00010 -0.01057 -0.01070 1.08239 D160 -1.91010 -0.07012 -0.00019 -0.02788 -0.02810 -1.93820 D161 -3.11664 0.01776 -0.00007 -0.00822 -0.00829 -3.12493 D162 0.16336 -0.01790 -0.00016 -0.02553 -0.02569 0.13766 D163 -0.13965 -0.01628 -0.00004 -0.03244 -0.03239 -0.17204 D164 -2.32747 0.07879 -0.00002 -0.03693 -0.03692 -2.36438 D165 1.93602 0.00036 -0.00005 -0.03666 -0.03669 1.89933 D166 0.53863 -0.00962 0.00037 -0.02580 -0.02541 0.51322 D167 -2.70029 0.01795 0.00048 -0.04200 -0.04150 -2.74178 D168 2.57905 -0.03360 0.00034 -0.02236 -0.02204 2.55700 D169 -0.65987 -0.00603 0.00045 -0.03857 -0.03813 -0.69800 D170 -1.61830 -0.02115 0.00036 -0.02146 -0.02111 -1.63941 D171 1.42597 0.00642 0.00048 -0.03767 -0.03719 1.38878 D172 -0.88182 0.02594 0.00009 -0.01677 -0.01666 -0.89849 D173 -3.05800 0.06521 0.00013 -0.01931 -0.01917 -3.07717 D174 1.20330 0.02565 0.00007 -0.01914 -0.01907 1.18423 D175 3.06621 0.00044 0.00002 -0.00243 -0.00241 3.06380 D176 0.19007 -0.00103 0.00011 0.00769 0.00780 0.19787 D177 -0.09845 0.00067 0.00002 -0.00627 -0.00625 -0.10470 D178 -2.97459 -0.00080 0.00011 0.00385 0.00396 -2.97064 D179 2.82559 0.01009 0.00009 0.00133 0.00142 2.82701 D180 0.56848 -0.12361 0.00004 0.00228 0.00231 0.57080 D181 -1.27217 0.11523 0.00010 0.00636 0.00646 -1.26571 D182 0.00435 0.00935 0.00007 0.00070 0.00077 0.00512 D183 -2.25794 0.08207 0.00008 0.00232 0.00240 -2.25554 D184 2.21003 -0.09199 0.00006 -0.00004 0.00002 2.21005 D185 2.64472 0.08415 0.00038 0.00124 0.00162 2.64634 D186 0.45012 0.02604 0.00033 0.00209 0.00242 0.45254 D187 -1.77682 0.12719 0.00039 -0.00034 0.00005 -1.77677 D188 2.03936 -0.01640 0.00019 -0.00393 -0.00373 2.03563 D189 -0.22791 0.08424 0.00021 -0.00453 -0.00432 -0.23223 D190 -2.46770 -0.06787 0.00021 -0.00540 -0.00519 -2.47289 D191 -1.81365 0.04051 -0.00001 -0.00115 -0.00116 -1.81481 D192 0.35904 0.11854 0.00002 0.00038 0.00041 0.35944 D193 2.63437 0.08230 -0.00001 -0.00055 -0.00056 2.63381 D194 2.81817 0.15049 0.00008 0.00284 0.00291 2.82108 D195 -1.27326 0.08197 0.00007 0.00361 0.00368 -1.26958 D196 0.94817 0.30510 0.00009 0.00352 0.00361 0.95177 Item Value Threshold Converged? Maximum Force 0.363744 0.002500 NO RMS Force 0.053213 0.001667 NO Maximum Displacement 1.933142 0.010000 NO RMS Displacement 0.418168 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H28N7O14P2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.651489 -4.088696 0.187984 2 6 0 2.171246 -3.234400 1.158111 3 6 0 0.405804 -3.821830 -0.352173 4 6 0 0.199600 -1.884450 0.997575 5 6 0 5.051386 -1.180995 1.200169 6 6 0 2.470430 0.353314 -1.950021 7 6 0 -0.441318 3.655280 -0.581444 8 6 0 -4.744097 -1.199171 0.638478 9 6 0 1.438752 -2.115490 1.573937 10 6 0 3.578003 -1.202693 -1.019849 11 6 0 4.236316 -2.375685 -0.597144 12 6 0 3.775107 -0.072351 -0.220585 13 6 0 1.059192 3.729458 -0.402344 14 6 0 -3.656608 -1.642452 -0.314204 15 6 0 1.845806 3.993555 -1.693038 16 6 0 -3.876623 -3.003980 -1.026064 17 6 0 3.239471 3.434199 -1.305230 18 6 0 -2.401197 -3.554689 -1.165280 19 6 0 2.901332 2.283920 -0.326163 20 6 0 -1.591050 -2.395074 -0.569755 21 6 0 2.086782 -1.215871 2.612429 22 7 0 4.117388 -3.563207 -1.264231 23 7 0 1.370648 -0.144198 3.049895 24 7 0 4.965023 -2.343192 0.530586 25 7 0 4.495884 -0.002574 0.902106 26 7 0 2.753951 -0.916360 -2.097982 27 7 0 3.064758 0.940605 -0.844177 28 7 0 -0.297651 -2.746117 0.076837 29 8 0 1.866854 5.383182 -1.970375 30 8 0 -4.562419 -2.976921 -2.251023 31 8 0 3.942288 4.411565 -0.573297 32 8 0 -2.006901 -3.768464 -2.497372 33 8 0 -1.517103 1.604858 2.453743 34 8 0 -5.766786 2.277299 0.952262 35 8 0 3.219667 -1.470852 2.988086 36 8 0 -1.353929 0.756603 0.019987 37 8 0 -4.710171 1.183891 -1.177971 38 8 0 1.532507 2.466526 0.055876 39 8 0 -2.432074 -1.851299 0.407348 40 8 0 -1.024557 3.289136 0.701854 41 8 0 -4.464539 0.106562 1.190013 42 8 0 -3.328605 2.308292 0.799908 43 15 0 -1.746290 1.884180 0.884989 44 15 0 -4.597322 1.420707 0.275525 45 1 0 2.212987 -4.941902 -0.173592 46 1 0 3.152200 -3.392454 1.594670 47 1 0 -0.047453 -4.410169 -1.142253 48 1 0 -0.434488 -1.032604 1.206571 49 1 0 5.653437 -1.209804 2.105714 50 1 0 1.829765 0.920856 -2.612489 51 1 0 -0.848721 4.628921 -0.862537 52 1 0 -0.704577 2.902056 -1.328721 53 1 0 -4.818147 -1.867823 1.498950 54 1 0 -5.696362 -1.190891 0.100706 55 1 0 1.299818 4.514111 0.328239 56 1 0 -3.501270 -0.853217 -1.065402 57 1 0 1.412742 3.422549 -2.526528 58 1 0 -4.468093 -3.680572 -0.406691 59 1 0 3.820235 3.078098 -2.168099 60 1 0 -2.282491 -4.458064 -0.550084 61 1 0 3.558288 2.346544 0.545186 62 1 0 -1.345520 -1.657450 -1.346646 63 1 0 4.837168 -4.246401 -1.061952 64 1 0 3.818754 -3.510865 -2.230098 65 1 0 1.795777 0.398254 3.791565 66 1 0 0.389239 0.008901 2.863491 67 1 0 2.034540 5.519063 -2.915740 68 1 0 -4.299459 -2.169981 -2.727673 69 1 0 3.685356 5.275762 -0.946280 70 1 0 -2.802382 -4.034739 -2.994969 71 1 0 -1.507238 2.419622 2.987972 72 1 0 -6.432696 2.539803 0.293066 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0889860 0.0632138 0.0452841 724 basis functions, 1392 primitive gaussians, 724 cartesian basis functions 172 alpha electrons 172 beta electrons nuclear repulsion energy 6789.9692995420 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2936.10258506 A.U. after 14 cycles Convg = 0.5589D-08 -V/T = 2.0077 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.187064532 RMS 0.033451894 Step number 35 out of a maximum of 413 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.20D-01 RLast= 3.54D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00117 0.00240 0.00352 0.00432 0.00679 Eigenvalues --- 0.00711 0.00794 0.00860 0.01094 0.01327 Eigenvalues --- 0.01385 0.01425 0.01639 0.01760 0.01814 Eigenvalues --- 0.01921 0.01934 0.01961 0.02027 0.02044 Eigenvalues --- 0.02069 0.02098 0.02112 0.02186 0.02215 Eigenvalues --- 0.02257 0.02281 0.02353 0.02429 0.02445 Eigenvalues --- 0.02620 0.02745 0.02851 0.02973 0.03047 Eigenvalues --- 0.03147 0.03241 0.03384 0.03671 0.03784 Eigenvalues --- 0.03852 0.04133 0.04197 0.04454 0.04528 Eigenvalues --- 0.04622 0.04936 0.04974 0.05072 0.05102 Eigenvalues --- 0.05288 0.05424 0.05458 0.05511 0.05541 Eigenvalues --- 0.05599 0.05637 0.05695 0.05851 0.05929 Eigenvalues --- 0.06008 0.06220 0.06322 0.06367 0.06565 Eigenvalues --- 0.06904 0.07065 0.08036 0.08270 0.08441 Eigenvalues --- 0.08822 0.09276 0.09815 0.10291 0.11401 Eigenvalues --- 0.11671 0.11979 0.13261 0.13668 0.13814 Eigenvalues --- 0.14118 0.14321 0.14629 0.15316 0.15460 Eigenvalues --- 0.15827 0.15888 0.15906 0.15967 0.15986 Eigenvalues --- 0.15993 0.15996 0.15999 0.16001 0.16011 Eigenvalues --- 0.16016 0.16038 0.16052 0.16075 0.16312 Eigenvalues --- 0.16532 0.16933 0.17114 0.17922 0.18188 Eigenvalues --- 0.18985 0.19382 0.19525 0.19733 0.19942 Eigenvalues --- 0.21098 0.21364 0.21751 0.22073 0.22472 Eigenvalues --- 0.22652 0.23450 0.23556 0.23643 0.23778 Eigenvalues --- 0.24790 0.24878 0.24924 0.24954 0.24973 Eigenvalues --- 0.25022 0.25154 0.25264 0.25751 0.25868 Eigenvalues --- 0.26238 0.27561 0.27882 0.28119 0.28178 Eigenvalues --- 0.29737 0.30779 0.31803 0.33849 0.33990 Eigenvalues --- 0.34026 0.34177 0.34181 0.34230 0.34231 Eigenvalues --- 0.34256 0.34329 0.34334 0.34899 0.35409 Eigenvalues --- 0.35752 0.37654 0.37765 0.37997 0.38943 Eigenvalues --- 0.39299 0.39779 0.40113 0.40690 0.40896 Eigenvalues --- 0.41384 0.41541 0.42325 0.43307 0.43628 Eigenvalues --- 0.43661 0.43793 0.43887 0.44101 0.44333 Eigenvalues --- 0.44605 0.45075 0.45690 0.47146 0.48965 Eigenvalues --- 0.50006 0.50201 0.50567 0.51000 0.51255 Eigenvalues --- 0.51337 0.51383 0.51543 0.52091 0.53203 Eigenvalues --- 0.54676 0.55072 0.55862 0.56840 0.59659 Eigenvalues --- 0.60954 0.61077 0.61264 0.63071 0.64367 Eigenvalues --- 0.65815 0.72284 0.76862 0.78495 0.81384 Eigenvalues --- 0.85669 0.94079 0.95432 0.96198 0.98825 Eigenvalues --- 0.99358 1.00396 1.05556 2.10882 154.96834 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.01477 0.22447 -0.23924 Cosine: 0.994 > 0.840 Length: 0.842 GDIIS step was calculated using 3 of the last 35 vectors. Maximum step size ( 0.354) exceeded in Quadratic search. -- Step size scaled by 0.025 Iteration 1 RMS(Cart)= 0.23574809 RMS(Int)= 0.00337446 Iteration 2 RMS(Cart)= 0.01605325 RMS(Int)= 0.00001533 Iteration 3 RMS(Cart)= 0.00005377 RMS(Int)= 0.00001174 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001174 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63284 0.00503 -0.00000 -0.00011 -0.00011 2.63273 R2 2.61488 -0.00119 -0.00000 -0.00057 -0.00057 2.61431 R3 2.04752 -0.00229 -0.00000 0.00026 0.00025 2.04777 R4 2.64658 0.00036 -0.00000 -0.00090 -0.00090 2.64568 R5 2.05088 -0.00153 -0.00000 0.00014 0.00014 2.05103 R6 2.56060 -0.00303 0.00000 0.00045 0.00045 2.56105 R7 2.04912 -0.00090 -0.00000 -0.00040 -0.00040 2.04872 R8 2.61921 -0.00885 0.00000 -0.00012 -0.00012 2.61909 R9 2.56160 -0.00320 0.00000 -0.00089 -0.00089 2.56071 R10 2.04526 -0.00017 -0.00000 0.00067 0.00066 2.04592 R11 2.53991 0.00208 0.00000 -0.00166 -0.00165 2.53826 R12 2.52552 -0.00066 0.00000 0.00061 0.00061 2.52613 R13 2.05564 -0.00219 -0.00000 -0.00000 -0.00000 2.05564 R14 2.47428 -0.00019 0.00000 0.00009 0.00009 2.47437 R15 2.61918 0.00041 -0.00000 0.00017 0.00017 2.61935 R16 2.04529 -0.00024 -0.00000 0.00032 0.00032 2.04561 R17 2.85912 0.02080 0.00002 -0.00043 -0.00042 2.85870 R18 2.75218 0.02642 -0.00000 0.00037 0.00037 2.75255 R19 2.06402 -0.00035 0.00000 0.00032 0.00032 2.06434 R20 2.06584 0.00016 0.00000 0.00023 0.00023 2.06607 R21 2.85763 -0.02217 -0.00000 -0.00157 -0.00157 2.85607 R22 2.73017 0.00730 0.00000 0.00026 0.00026 2.73043 R23 2.06404 -0.00045 -0.00000 -0.00010 -0.00010 2.06394 R24 2.06670 0.00072 0.00000 -0.00019 -0.00019 2.06651 R25 2.87072 -0.00009 -0.00000 0.00056 0.00056 2.87128 R26 2.66442 -0.00401 -0.00000 0.00078 0.00078 2.66520 R27 2.64247 0.00154 0.00000 -0.00080 -0.00080 2.64167 R28 2.62081 -0.00185 -0.00000 0.00080 0.00079 2.62161 R29 2.58372 0.00260 -0.00001 -0.00231 -0.00232 2.58140 R30 2.53804 -0.00092 0.00000 -0.00098 -0.00098 2.53706 R31 2.52462 -0.00357 0.00000 0.00016 0.00016 2.52478 R32 2.61817 -0.00249 -0.00000 0.00131 0.00131 2.61948 R33 2.89961 0.00047 -0.00000 -0.00096 -0.00095 2.89866 R34 2.69177 0.03887 0.00000 0.00001 0.00001 2.69179 R35 2.07641 0.00007 0.00000 0.00016 0.00016 2.07657 R36 2.93298 0.00040 -0.00002 0.00282 0.00281 2.93579 R37 2.71473 -0.01566 0.00002 0.00182 0.00183 2.71656 R38 2.07983 -0.00102 -0.00001 0.00055 0.00055 2.08038 R39 2.93095 -0.03747 -0.00001 0.00088 0.00088 2.93183 R40 2.67810 0.00025 0.00001 0.00054 0.00055 2.67865 R41 2.07724 0.00002 0.00000 -0.00015 -0.00015 2.07709 R42 2.98765 0.01026 -0.00002 0.00221 0.00220 2.98984 R43 2.65341 0.00506 0.00001 -0.00364 -0.00363 2.64978 R44 2.06252 0.00169 0.00001 -0.00138 -0.00137 2.06115 R45 2.92514 -0.02944 -0.00001 0.00060 0.00058 2.92572 R46 2.66238 0.00042 0.00001 0.00047 0.00047 2.66286 R47 2.07753 0.00010 0.00000 -0.00001 -0.00001 2.07752 R48 2.90040 0.00296 0.00002 -0.00215 -0.00214 2.89827 R49 2.65615 -0.00093 0.00000 0.00289 0.00289 2.65904 R50 2.07753 -0.00003 0.00000 -0.00075 -0.00075 2.07679 R51 2.73817 0.00035 -0.00000 -0.00072 -0.00072 2.73745 R52 2.70764 0.04921 0.00001 0.00147 0.00147 2.70911 R53 2.06557 0.00004 0.00000 0.00011 0.00011 2.06568 R54 2.81194 -0.00863 0.00001 0.00109 0.00109 2.81304 R55 2.64409 -0.02907 0.00000 -0.00205 -0.00205 2.64204 R56 2.07692 -0.00034 -0.00000 -0.00028 -0.00029 2.07664 R57 2.57218 -0.00320 -0.00000 -0.00023 -0.00024 2.57195 R58 2.30637 -0.00138 -0.00000 0.00001 0.00000 2.30637 R59 1.91391 0.00053 -0.00000 -0.00017 -0.00017 1.91373 R60 1.91303 0.00010 -0.00000 -0.00032 -0.00032 1.91271 R61 1.91326 -0.00075 -0.00000 0.00034 0.00034 1.91360 R62 1.90979 -0.00026 -0.00000 0.00040 0.00040 1.91019 R63 1.83245 0.00044 0.00000 -0.00013 -0.00013 1.83232 R64 1.83945 -0.00021 -0.00000 0.00050 0.00050 1.83995 R65 1.84378 -0.00023 -0.00000 -0.00015 -0.00015 1.84363 R66 1.84313 0.00060 -0.00000 -0.00198 -0.00198 1.84115 R67 3.04213 -0.00047 -0.00000 -0.00037 -0.00037 3.04176 R68 1.84124 -0.00064 -0.00000 0.00033 0.00033 1.84156 R69 3.02319 0.00108 0.00001 0.00079 0.00079 3.02398 R70 1.83885 -0.00036 -0.00000 0.00033 0.00032 1.83918 R71 2.78605 0.00112 0.00000 0.00080 0.00080 2.78686 R72 2.79109 0.00033 -0.00000 -0.00071 -0.00071 2.79037 R73 3.00481 0.02138 0.00000 -0.00012 -0.00012 3.00469 R74 3.03588 0.01615 0.00001 0.00005 0.00005 3.03593 R75 3.09986 0.01351 -0.00001 -0.00123 -0.00125 3.09861 R76 3.08924 0.01448 -0.00000 0.00003 0.00003 3.08927 A1 2.08219 0.00111 0.00000 0.00005 0.00005 2.08224 A2 2.11985 -0.00079 -0.00000 -0.00004 -0.00004 2.11981 A3 2.08074 -0.00013 -0.00000 -0.00006 -0.00006 2.08067 A4 2.09614 -0.00052 -0.00000 -0.00035 -0.00036 2.09577 A5 2.12703 -0.00042 -0.00000 -0.00029 -0.00031 2.12672 A6 2.05970 0.00098 0.00001 0.00045 0.00044 2.06015 A7 2.09079 -0.00449 0.00000 0.00005 0.00005 2.09083 A8 2.16046 0.00246 -0.00000 0.00066 0.00066 2.16112 A9 2.03132 0.00231 0.00000 -0.00084 -0.00084 2.03048 A10 2.09954 0.00426 0.00000 -0.00040 -0.00041 2.09913 A11 2.18301 -0.00092 -0.00000 -0.00084 -0.00084 2.18217 A12 2.00045 -0.00304 0.00000 0.00116 0.00116 2.00161 A13 2.24545 -0.00232 -0.00001 0.00051 0.00050 2.24595 A14 2.01238 0.00120 0.00001 -0.00093 -0.00092 2.01146 A15 2.02535 0.00112 0.00000 0.00041 0.00041 2.02576 A16 1.99128 0.00169 0.00000 -0.00057 -0.00057 1.99071 A17 2.17426 -0.00077 -0.00000 0.00049 0.00048 2.17475 A18 2.11763 -0.00090 -0.00000 0.00010 0.00009 2.11773 A19 1.88093 0.17561 0.00004 -0.00836 -0.00832 1.87261 A20 1.93551 -0.07750 -0.00005 -0.00359 -0.00364 1.93188 A21 1.93214 0.00034 0.00003 0.00592 0.00595 1.93809 A22 1.87707 -0.08649 -0.00004 0.00469 0.00463 1.88169 A23 1.90993 -0.02680 0.00003 -0.00058 -0.00054 1.90939 A24 1.92672 0.01634 -0.00001 0.00164 0.00163 1.92835 A25 1.94581 0.03069 -0.00000 -0.00709 -0.00710 1.93871 A26 1.94509 -0.07416 -0.00001 0.00352 0.00352 1.94861 A27 1.89506 0.05918 0.00002 -0.00221 -0.00220 1.89286 A28 1.83968 0.01626 -0.00002 0.00182 0.00181 1.84149 A29 1.92768 -0.03649 0.00001 0.00240 0.00239 1.93007 A30 1.91026 0.00111 -0.00000 0.00186 0.00186 1.91212 A31 2.06838 -0.00314 -0.00000 0.00071 0.00071 2.06909 A32 2.04091 0.01110 0.00001 0.00133 0.00133 2.04224 A33 2.17358 -0.00778 -0.00001 -0.00201 -0.00201 2.17156 A34 2.02119 -0.00043 -0.00000 -0.00070 -0.00070 2.02049 A35 2.32163 -0.00075 -0.00000 0.00057 0.00057 2.32220 A36 1.94035 0.00114 0.00000 0.00011 0.00011 1.94046 A37 2.13612 0.00041 0.00000 -0.00008 -0.00008 2.13604 A38 2.07708 -0.00026 -0.00000 0.00093 0.00092 2.07800 A39 2.06904 0.00002 0.00000 -0.00087 -0.00087 2.06817 A40 2.21255 0.00134 0.00000 -0.00011 -0.00012 2.21243 A41 1.83534 -0.00030 -0.00000 -0.00034 -0.00035 1.83499 A42 2.23530 -0.00102 0.00000 0.00046 0.00046 2.23576 A43 2.00126 -0.06263 -0.00003 0.00201 0.00200 2.00326 A44 1.90092 0.07009 0.00004 0.00603 0.00608 1.90700 A45 1.90806 -0.00246 0.00000 -0.00312 -0.00313 1.90493 A46 1.82642 -0.00798 -0.00001 -0.00125 -0.00132 1.82510 A47 1.90087 0.00581 -0.00002 -0.00206 -0.00208 1.89879 A48 1.92462 -0.00166 0.00002 -0.00157 -0.00154 1.92308 A49 2.03103 0.03063 -0.00000 0.00513 0.00514 2.03617 A50 1.91685 -0.06548 -0.00001 -0.00045 -0.00045 1.91639 A51 1.89789 0.02682 0.00002 -0.00326 -0.00326 1.89463 A52 1.79638 0.00493 0.00002 -0.00299 -0.00298 1.79340 A53 1.91349 -0.02456 -0.00002 0.00197 0.00195 1.91543 A54 1.90367 0.02628 -0.00002 -0.00055 -0.00057 1.90310 A55 1.76018 0.01180 0.00000 -0.00229 -0.00232 1.75785 A56 1.91877 -0.00575 0.00001 0.00113 0.00116 1.91993 A57 1.92457 0.00035 0.00000 0.00085 0.00085 1.92542 A58 1.97058 -0.02325 -0.00000 -0.00021 -0.00020 1.97038 A59 1.93506 0.01595 0.00001 0.00088 0.00090 1.93596 A60 1.94639 0.00171 -0.00002 -0.00044 -0.00047 1.94592 A61 1.78612 -0.00279 0.00002 -0.00198 -0.00198 1.78414 A62 2.04032 -0.00797 -0.00009 0.00015 0.00006 2.04038 A63 1.93944 0.00446 -0.00002 0.00209 0.00208 1.94152 A64 1.96676 0.02363 -0.00000 0.00251 0.00252 1.96928 A65 1.91747 -0.02176 -0.00002 0.00294 0.00292 1.92039 A66 1.81557 0.00289 0.00010 -0.00511 -0.00501 1.81056 A67 1.80273 0.01168 -0.00001 0.00137 0.00133 1.80406 A68 1.90494 -0.01104 0.00002 0.00013 0.00015 1.90510 A69 1.97713 0.00401 -0.00001 -0.00034 -0.00033 1.97681 A70 1.87118 0.00003 -0.00000 -0.00149 -0.00148 1.86970 A71 1.95102 -0.00673 0.00000 -0.00069 -0.00067 1.95035 A72 1.94866 0.00224 -0.00000 0.00095 0.00094 1.94959 A73 1.76731 -0.00476 0.00001 -0.00207 -0.00209 1.76522 A74 1.98037 0.02269 -0.00002 0.00097 0.00095 1.98132 A75 1.91529 -0.02050 0.00000 0.00111 0.00113 1.91641 A76 1.91194 0.00681 0.00003 -0.00423 -0.00418 1.90775 A77 1.92486 -0.00442 -0.00000 0.00311 0.00311 1.92797 A78 1.95526 -0.00047 -0.00001 0.00090 0.00088 1.95615 A79 2.02435 -0.08003 -0.00002 -0.00071 -0.00070 2.02365 A80 1.85733 0.00570 0.00001 -0.00037 -0.00043 1.85691 A81 1.90747 0.00782 -0.00001 -0.00110 -0.00111 1.90636 A82 1.89782 0.05519 0.00002 0.00520 0.00524 1.90306 A83 1.84452 0.01590 0.00001 -0.00268 -0.00269 1.84183 A84 1.93299 -0.00340 0.00000 -0.00029 -0.00026 1.93273 A85 2.03663 -0.01161 -0.00002 -0.00036 -0.00036 2.03627 A86 1.82070 0.01222 0.00000 -0.00259 -0.00263 1.81807 A87 1.92914 -0.00242 -0.00001 0.00346 0.00345 1.93258 A88 1.88672 -0.03253 -0.00001 0.00672 0.00672 1.89345 A89 1.84555 0.03503 0.00004 -0.00329 -0.00326 1.84229 A90 1.94667 -0.00295 0.00000 -0.00402 -0.00400 1.94267 A91 2.05052 -0.00064 -0.00000 -0.00322 -0.00323 2.04729 A92 2.07449 0.00399 0.00000 0.00106 0.00106 2.07555 A93 2.15788 -0.00326 0.00000 0.00208 0.00207 2.15995 A94 2.01156 -0.00071 0.00002 0.00212 0.00211 2.01367 A95 2.03338 -0.00054 0.00003 0.00313 0.00313 2.03651 A96 2.02093 -0.00009 0.00003 0.00420 0.00419 2.02511 A97 2.02234 0.00031 0.00001 0.00024 0.00025 2.02259 A98 2.17842 0.00095 -0.00002 -0.00153 -0.00156 2.17686 A99 2.05072 -0.00077 -0.00001 0.00033 0.00031 2.05104 A100 2.06472 0.00138 0.00001 -0.00062 -0.00062 2.06410 A101 1.94509 0.00026 0.00000 -0.00011 -0.00011 1.94498 A102 1.81421 -0.00187 -0.00000 0.00035 0.00034 1.81455 A103 1.84332 -0.00083 0.00000 0.00031 0.00030 1.84362 A104 2.25197 -0.00739 -0.00000 0.00239 0.00238 2.25435 A105 2.18307 0.00997 0.00001 -0.00179 -0.00180 2.18126 A106 2.12852 0.00245 -0.00001 0.00012 0.00011 2.12863 A107 2.09550 0.01946 -0.00001 -0.00117 -0.00118 2.09433 A108 2.05335 -0.01941 0.00002 0.00098 0.00101 2.05436 A109 1.90790 -0.00008 -0.00000 -0.00010 -0.00011 1.90780 A110 1.88728 0.00519 0.00005 -0.00551 -0.00546 1.88182 A111 1.85927 -0.00011 -0.00000 0.00055 0.00055 1.85981 A112 1.87154 -0.00105 0.00000 0.00369 0.00369 1.87524 A113 1.97214 0.00029 -0.00001 -0.00233 -0.00234 1.96981 A114 1.93706 0.00067 -0.00000 -0.00044 -0.00045 1.93661 A115 1.92268 -0.02931 -0.00002 -0.00443 -0.00456 1.91812 A116 1.79067 0.01392 0.00003 -0.00508 -0.00510 1.78557 A117 2.10063 0.17502 0.00003 -0.01153 -0.01150 2.08913 A118 2.10134 -0.00037 -0.00000 -0.00298 -0.00299 2.09835 A119 2.24578 0.17730 0.00005 0.01384 0.01389 2.25967 A120 1.98357 -0.00911 0.00001 -0.00083 -0.00082 1.98275 A121 1.77310 0.01927 0.00001 0.00296 0.00297 1.77607 A122 1.80568 0.07830 0.00002 0.00160 0.00161 1.80730 A123 2.07991 0.05630 0.00002 -0.00539 -0.00538 2.07453 A124 2.00868 0.01017 -0.00001 0.00237 0.00235 2.01103 A125 1.77564 -0.15913 -0.00005 0.00019 0.00014 1.77578 A126 2.03341 0.00473 -0.00000 0.00254 0.00253 2.03594 A127 1.83135 -0.11119 -0.00001 -0.00083 -0.00085 1.83051 A128 1.71219 -0.03045 0.00001 -0.00108 -0.00107 1.71112 A129 2.02122 0.02766 0.00000 -0.00230 -0.00230 2.01892 A130 2.05107 -0.04781 -0.00001 -0.00219 -0.00220 2.04887 A131 1.76950 0.15856 0.00001 0.00431 0.00433 1.77382 D1 -0.00500 -0.00556 0.00000 0.00460 0.00460 -0.00040 D2 -3.11909 -0.00738 0.00003 0.01314 0.01318 -3.10591 D3 3.10577 0.00211 -0.00002 0.00272 0.00269 3.10847 D4 -0.00831 0.00028 0.00001 0.01126 0.01127 0.00296 D5 -0.01256 0.00308 -0.00001 0.00213 0.00212 -0.01044 D6 3.09005 0.01196 0.00001 -0.00207 -0.00207 3.08799 D7 -3.12403 -0.00440 0.00001 0.00397 0.00398 -3.12005 D8 -0.02143 0.00448 0.00003 -0.00023 -0.00020 -0.02163 D9 -0.00247 0.00039 0.00002 -0.00699 -0.00697 -0.00944 D10 -3.11835 -0.00684 0.00004 -0.00804 -0.00800 -3.12635 D11 3.11266 0.00213 -0.00001 -0.01522 -0.01523 3.09743 D12 -0.00322 -0.00511 0.00001 -0.01627 -0.01627 -0.01948 D13 0.03892 0.00487 0.00000 -0.00656 -0.00656 0.03236 D14 3.06209 0.02896 0.00009 -0.00715 -0.00706 3.05503 D15 -3.06650 -0.00338 -0.00002 -0.00269 -0.00271 -3.06922 D16 -0.04334 0.02071 0.00007 -0.00328 -0.00322 -0.04655 D17 0.02777 0.00745 -0.00003 0.00275 0.00272 0.03049 D18 3.14153 0.01559 -0.00005 0.00395 0.00389 -3.13776 D19 -3.09238 -0.01021 0.00003 0.00773 0.00776 -3.08462 D20 0.02138 -0.00208 0.00001 0.00893 0.00893 0.03031 D21 -0.04685 -0.01044 0.00002 0.00409 0.00411 -0.04274 D22 -3.07275 -0.03646 -0.00006 0.00480 0.00474 -3.06800 D23 3.07545 0.00547 -0.00004 -0.00042 -0.00046 3.07499 D24 0.04955 -0.02055 -0.00011 0.00029 0.00018 0.04972 D25 0.00251 -0.00181 0.00000 -0.00347 -0.00347 -0.00095 D26 -3.14136 0.00102 0.00000 -0.00664 -0.00664 3.13518 D27 0.00201 0.00348 0.00000 0.00587 0.00588 0.00788 D28 -3.13729 0.00064 0.00000 0.00906 0.00907 -3.12822 D29 0.01014 -0.00430 -0.00003 -0.00025 -0.00028 0.00986 D30 -3.12752 -0.01070 -0.00003 -0.00406 -0.00409 -3.13161 D31 -0.02055 -0.00216 0.00000 -0.00375 -0.00375 -0.02430 D32 -3.05939 -0.02144 -0.00006 -0.01327 -0.01335 -3.07274 D33 3.11725 0.00402 0.00000 -0.00009 -0.00008 3.11717 D34 0.07841 -0.01526 -0.00006 -0.00961 -0.00968 0.06873 D35 3.05824 0.07614 0.00018 -0.03850 -0.03833 3.01991 D36 1.01905 0.07658 0.00018 -0.04230 -0.04212 0.97693 D37 -1.08494 0.03738 0.00014 -0.04217 -0.04204 -1.12699 D38 -1.17474 0.03311 0.00013 -0.03983 -0.03970 -1.21443 D39 3.06926 0.03355 0.00013 -0.04363 -0.04348 3.02578 D40 0.96526 -0.00565 0.00008 -0.04350 -0.04341 0.92186 D41 0.97011 0.00020 0.00011 -0.03609 -0.03599 0.93412 D42 -1.06909 0.00064 0.00011 -0.03989 -0.03977 -1.10886 D43 3.11011 -0.03856 0.00006 -0.03976 -0.03970 3.07041 D44 -1.97822 -0.09374 -0.00053 -0.09720 -0.09774 -2.07597 D45 2.21728 -0.05045 -0.00048 -0.09096 -0.09143 2.12585 D46 0.12394 -0.00392 -0.00046 -0.09538 -0.09583 0.02811 D47 -3.09216 0.00074 -0.00005 -0.01122 -0.01127 -3.10343 D48 1.16004 0.02246 -0.00007 -0.01035 -0.01043 1.14961 D49 -0.92185 0.01301 -0.00006 -0.00744 -0.00751 -0.92936 D50 1.14071 0.00853 -0.00002 -0.01120 -0.01122 1.12949 D51 -0.89028 0.03024 -0.00005 -0.01033 -0.01037 -0.90065 D52 -2.97217 0.02080 -0.00003 -0.00742 -0.00746 -2.97963 D53 -0.96464 0.01457 -0.00002 -0.01425 -0.01427 -0.97891 D54 -2.99563 0.03628 -0.00005 -0.01339 -0.01342 -3.00906 D55 1.20566 0.02684 -0.00003 -0.01048 -0.01051 1.19516 D56 1.26094 0.15587 0.00010 0.00194 0.00204 1.26298 D57 -2.90923 0.09336 0.00008 0.00339 0.00346 -2.90577 D58 -0.84760 0.08527 0.00007 0.00786 0.00794 -0.83967 D59 -3.11289 0.00040 0.00011 0.00578 0.00590 -3.10700 D60 0.05428 -0.00324 0.00011 0.00929 0.00940 0.06368 D61 0.05613 -0.00742 0.00014 0.00461 0.00475 0.06088 D62 -3.05988 -0.01106 0.00014 0.00811 0.00825 -3.05163 D63 3.12032 0.00571 -0.00001 0.00464 0.00462 3.12494 D64 0.02597 0.00166 -0.00001 0.00532 0.00532 0.03129 D65 -0.02795 -0.00216 -0.00002 0.00241 0.00240 -0.02556 D66 -3.12230 -0.00621 -0.00001 0.00309 0.00309 -3.11921 D67 -0.02314 0.00026 0.00001 -0.00272 -0.00271 -0.02584 D68 3.11993 -0.01687 -0.00005 -0.00828 -0.00832 3.11161 D69 3.12369 0.00643 0.00001 -0.00097 -0.00096 3.12273 D70 -0.01642 -0.01070 -0.00005 -0.00653 -0.00658 -0.02300 D71 -3.13085 0.01689 0.00005 0.00642 0.00647 -3.12438 D72 0.00430 0.00929 0.00005 0.00427 0.00432 0.00861 D73 2.81915 -0.00290 0.00006 0.01220 0.01227 2.83142 D74 0.36514 -0.00104 -0.00005 -0.00228 -0.00234 0.36281 D75 -0.36948 0.00113 0.00005 0.01156 0.01162 -0.35785 D76 -2.82349 0.00298 -0.00006 -0.00291 -0.00298 -2.82647 D77 -0.01714 -0.00104 0.00000 -0.00268 -0.00268 -0.01982 D78 -3.11332 -0.00495 0.00001 -0.00204 -0.00203 -3.11535 D79 0.00920 -0.00260 -0.00001 -0.00246 -0.00247 0.00673 D80 -3.13421 0.01841 0.00006 0.00435 0.00442 -3.12979 D81 0.02109 0.00753 0.00003 0.00597 0.00599 0.02708 D82 3.06517 0.02455 0.00009 0.01531 0.01538 3.08055 D83 -3.11900 -0.00991 -0.00003 0.00031 0.00028 -3.11872 D84 -0.07493 0.00711 0.00003 0.00965 0.00967 -0.06526 D85 -2.74870 -0.05956 -0.00006 -0.01774 -0.01780 -2.76650 D86 1.45034 -0.03667 -0.00006 -0.01678 -0.01684 1.43350 D87 -0.70274 -0.03516 -0.00005 -0.01756 -0.01762 -0.72036 D88 -0.66732 -0.01335 -0.00003 -0.01003 -0.01006 -0.67739 D89 -2.75147 0.00953 -0.00003 -0.00907 -0.00910 -2.76057 D90 1.37863 0.01105 -0.00002 -0.00986 -0.00988 1.36875 D91 1.39061 -0.01670 -0.00003 -0.01349 -0.01352 1.37709 D92 -0.69353 0.00619 -0.00003 -0.01253 -0.01256 -0.70610 D93 -2.84662 0.00770 -0.00002 -0.01332 -0.01334 -2.85996 D94 2.68719 -0.03560 0.00003 0.02652 0.02655 2.71374 D95 0.53944 0.00572 0.00004 0.02165 0.02167 0.56111 D96 -1.50222 0.00410 0.00007 0.02549 0.02556 -1.47666 D97 -2.56512 0.06656 0.00009 -0.00185 -0.00175 -2.56688 D98 1.56048 0.04339 0.00013 -0.00364 -0.00350 1.55697 D99 -0.51933 0.04175 0.00007 0.00141 0.00148 -0.51784 D100 -0.46821 0.00542 0.00009 -0.00168 -0.00159 -0.46979 D101 -2.62579 -0.01775 0.00013 -0.00348 -0.00334 -2.62913 D102 1.57759 -0.01938 0.00007 0.00157 0.00165 1.57924 D103 1.55577 0.02748 0.00008 -0.00299 -0.00292 1.55285 D104 -0.60182 0.00431 0.00012 -0.00479 -0.00467 -0.60649 D105 -2.68162 0.00268 0.00006 0.00026 0.00031 -2.68131 D106 3.02802 -0.00883 -0.00008 0.01381 0.01372 3.04174 D107 0.85417 -0.01361 -0.00009 0.00974 0.00963 0.86380 D108 -1.17682 0.00072 -0.00008 0.00923 0.00914 -1.16769 D109 0.54931 0.01012 0.00001 -0.00415 -0.00416 0.54515 D110 -1.43718 0.00899 0.00001 -0.00319 -0.00318 -1.44036 D111 2.66318 0.01164 -0.00000 -0.00428 -0.00429 2.65889 D112 2.59576 0.00010 0.00002 -0.00424 -0.00423 2.59153 D113 0.60927 -0.00104 0.00002 -0.00327 -0.00325 0.60602 D114 -1.57355 0.00161 0.00001 -0.00437 -0.00436 -1.57792 D115 -1.48892 -0.00296 -0.00000 -0.00428 -0.00429 -1.49321 D116 2.80777 -0.00409 -0.00000 -0.00331 -0.00331 2.80447 D117 0.62495 -0.00144 -0.00001 -0.00441 -0.00442 0.62053 D118 -2.75016 0.00007 -0.00001 0.00210 0.00208 -2.74807 D119 1.58251 0.00211 -0.00002 0.00434 0.00434 1.58685 D120 -0.60990 -0.00234 -0.00001 0.00367 0.00366 -0.60624 D121 -0.04131 0.01112 -0.00006 -0.00590 -0.00595 -0.04727 D122 -2.08821 -0.00426 -0.00008 -0.00014 -0.00021 -2.08842 D123 1.99291 -0.00452 -0.00006 -0.00296 -0.00302 1.98989 D124 2.16479 0.01313 -0.00016 -0.00561 -0.00576 2.15903 D125 0.11790 -0.00225 -0.00018 0.00016 -0.00002 0.11788 D126 -2.08417 -0.00251 -0.00016 -0.00267 -0.00283 -2.08700 D127 -2.10277 0.01706 -0.00004 -0.00856 -0.00860 -2.11137 D128 2.13352 0.00168 -0.00007 -0.00280 -0.00286 2.13066 D129 -0.06855 0.00142 -0.00004 -0.00562 -0.00566 -0.07421 D130 0.63609 0.00240 0.00070 0.08318 0.08387 0.71996 D131 -1.42602 -0.00679 0.00074 0.08373 0.08447 -1.34154 D132 2.78116 0.00535 0.00070 0.08205 0.08275 2.86391 D133 1.85534 0.02824 0.00004 0.02226 0.02231 1.87765 D134 -0.25782 0.00425 0.00002 0.01632 0.01635 -0.24147 D135 -2.34586 0.00083 0.00002 0.01747 0.01750 -2.32835 D136 -2.41704 0.02114 0.00005 0.02243 0.02248 -2.39456 D137 1.75298 -0.00285 0.00004 0.01649 0.01652 1.76950 D138 -0.33506 -0.00626 0.00004 0.01763 0.01767 -0.31739 D139 -0.27612 0.01975 0.00005 0.02218 0.02223 -0.25389 D140 -2.38929 -0.00424 0.00003 0.01624 0.01627 -2.37301 D141 1.80586 -0.00766 0.00003 0.01738 0.01743 1.82329 D142 -0.60493 0.00333 0.00004 -0.01069 -0.01067 -0.61560 D143 -2.54642 -0.00504 0.00004 -0.01161 -0.01155 -2.55797 D144 1.59438 0.00192 0.00005 -0.01036 -0.01031 1.58408 D145 2.63779 -0.05959 -0.00002 0.01951 0.01948 2.65728 D146 0.55809 -0.02081 0.00001 0.01313 0.01313 0.57122 D147 -1.53646 -0.02317 0.00001 0.01763 0.01764 -1.51882 D148 -1.54921 -0.03308 -0.00003 0.01769 0.01766 -1.53155 D149 2.65428 0.00569 -0.00000 0.01131 0.01131 2.66559 D150 0.55972 0.00333 -0.00000 0.01581 0.01582 0.57554 D151 0.61061 -0.03201 -0.00003 0.01804 0.01801 0.62862 D152 -1.46909 0.00676 -0.00000 0.01166 0.01166 -1.45743 D153 2.71954 0.00440 0.00000 0.01616 0.01617 2.73571 D154 -0.56688 0.00704 -0.00054 -0.10249 -0.10305 -0.66992 D155 -2.52747 -0.00407 -0.00056 -0.09790 -0.09845 -2.62592 D156 1.61385 -0.00294 -0.00056 -0.09949 -0.10005 1.51380 D157 -1.00895 -0.01638 -0.00008 -0.00580 -0.00587 -1.01482 D158 2.25364 -0.03824 -0.00016 -0.01719 -0.01733 2.23631 D159 1.08239 -0.02089 -0.00008 -0.00282 -0.00292 1.07947 D160 -1.93820 -0.04275 -0.00015 -0.01421 -0.01438 -1.95258 D161 -3.12493 0.01182 -0.00006 -0.00198 -0.00203 -3.12697 D162 0.13766 -0.01004 -0.00013 -0.01336 -0.01350 0.12417 D163 -0.17204 -0.01009 -0.00004 -0.02354 -0.02355 -0.19559 D164 -2.36438 0.05033 -0.00003 -0.02560 -0.02562 -2.39000 D165 1.89933 0.00082 -0.00005 -0.02523 -0.02528 1.87405 D166 0.51322 0.00587 0.00027 0.04228 0.04255 0.55577 D167 -2.74178 0.03027 0.00034 0.04166 0.04202 -2.69976 D168 2.55700 -0.00953 0.00024 0.04365 0.04388 2.60088 D169 -0.69800 0.01487 0.00032 0.04303 0.04335 -0.65465 D170 -1.63941 -0.01078 0.00026 0.04060 0.04087 -1.59854 D171 1.38878 0.01361 0.00034 0.03999 0.04033 1.42911 D172 -0.89849 0.01947 0.00006 -0.01506 -0.01499 -0.91348 D173 -3.07717 0.04367 0.00009 -0.01676 -0.01667 -3.09384 D174 1.18423 0.02235 0.00005 -0.01456 -0.01450 1.16973 D175 3.06380 -0.00094 0.00001 0.00234 0.00235 3.06615 D176 0.19787 -0.00291 0.00009 0.00637 0.00646 0.20432 D177 -0.10470 0.00300 0.00001 -0.00137 -0.00136 -0.10606 D178 -2.97064 0.00104 0.00009 0.00266 0.00275 -2.96789 D179 2.82701 0.00604 0.00007 0.00518 0.00525 2.83226 D180 0.57080 -0.07318 0.00003 0.01031 0.01034 0.58114 D181 -1.26571 0.06871 0.00007 0.00876 0.00884 -1.25687 D182 0.00512 0.00759 0.00005 0.00664 0.00669 0.01181 D183 -2.25554 0.06303 0.00006 0.00855 0.00861 -2.24693 D184 2.21005 -0.07129 0.00004 0.00451 0.00455 2.21460 D185 2.64634 0.05978 0.00029 0.01978 0.02006 2.66640 D186 0.45254 0.01891 0.00025 0.02193 0.02218 0.47473 D187 -1.77677 0.10408 0.00029 0.02234 0.02264 -1.75413 D188 2.03563 0.00429 0.00014 0.01086 0.01100 2.04663 D189 -0.23223 0.07208 0.00015 0.00990 0.01005 -0.22219 D190 -2.47289 -0.00742 0.00015 0.01084 0.01099 -2.46190 D191 -1.81481 0.01445 -0.00000 -0.00412 -0.00412 -1.81893 D192 0.35944 0.06662 0.00002 -0.00254 -0.00252 0.35692 D193 2.63381 0.02038 -0.00001 -0.00777 -0.00778 2.62602 D194 2.82108 0.09693 0.00006 0.00275 0.00281 2.82389 D195 -1.26958 0.05403 0.00006 0.00392 0.00398 -1.26560 D196 0.95177 0.18706 0.00007 0.00298 0.00305 0.95482 Item Value Threshold Converged? Maximum Force 0.187065 0.002500 NO RMS Force 0.033452 0.001667 NO Maximum Displacement 1.230386 0.010000 NO RMS Displacement 0.244664 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H28N7O14P2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.328143 -4.189821 -0.174475 2 6 0 1.910910 -3.432944 0.839661 3 6 0 0.072529 -3.844095 -0.641152 4 6 0 -0.022403 -2.019731 0.868758 5 6 0 5.392295 -0.996418 1.352510 6 6 0 2.673267 0.219966 -1.821686 7 6 0 -0.330786 3.564371 -0.563583 8 6 0 -4.909371 -1.004960 0.683904 9 6 0 1.228145 -2.334851 1.376423 10 6 0 3.880928 -1.220253 -0.830117 11 6 0 4.614297 -2.329394 -0.359904 12 6 0 4.031279 -0.038236 -0.099097 13 6 0 1.173734 3.658611 -0.437168 14 6 0 -3.883032 -1.482022 -0.317726 15 6 0 1.918053 3.871559 -1.761368 16 6 0 -4.208054 -2.798621 -1.075655 17 6 0 3.334285 3.364973 -1.380997 18 6 0 -2.772110 -3.430641 -1.280199 19 6 0 3.050395 2.265515 -0.328570 20 6 0 -1.879659 -2.341503 -0.672306 21 6 0 1.936843 -1.546425 2.464885 22 7 0 4.552742 -3.554935 -0.960126 23 7 0 1.261947 -0.502939 3.019876 24 7 0 5.359616 -2.195816 0.748747 25 7 0 4.769342 0.132997 1.001355 26 7 0 3.019931 -1.040077 -1.902873 27 7 0 3.259407 0.900413 -0.765887 28 7 0 -0.578788 -2.785508 -0.100895 29 8 0 1.899477 5.244689 -2.112679 30 8 0 -4.926100 -2.680101 -2.274214 31 8 0 4.033656 4.397177 -0.724445 32 8 0 -2.426749 -3.614324 -2.631836 33 8 0 -1.384773 1.491889 2.468283 34 8 0 -5.634752 2.528136 1.178534 35 8 0 3.076909 -1.856422 2.771022 36 8 0 -1.375757 0.720208 0.004316 37 8 0 -4.758486 1.435285 -1.034758 38 8 0 1.681249 2.426021 0.064982 39 8 0 -2.654423 -1.799651 0.357668 40 8 0 -0.853276 3.198842 0.746013 41 8 0 -4.510933 0.250175 1.278511 42 8 0 -3.211675 2.369964 0.916580 43 15 0 -1.660004 1.839908 0.921015 44 15 0 -4.569158 1.606593 0.419603 45 1 0 1.848931 -5.025495 -0.626909 46 1 0 2.906878 -3.647137 1.214049 47 1 0 -0.428238 -4.350977 -1.458254 48 1 0 -0.618479 -1.167463 1.169552 49 1 0 6.005880 -0.944932 2.249263 50 1 0 1.992485 0.715324 -2.502083 51 1 0 -0.756715 4.533056 -0.834826 52 1 0 -0.616447 2.802707 -1.294065 53 1 0 -5.013621 -1.702957 1.517457 54 1 0 -5.869973 -0.900100 0.171945 55 1 0 1.427114 4.480001 0.247402 56 1 0 -3.696659 -0.672969 -1.040675 57 1 0 1.477152 3.247684 -2.551630 58 1 0 -4.825202 -3.462061 -0.468506 59 1 0 3.899625 2.972115 -2.238135 60 1 0 -2.689469 -4.361874 -0.702489 61 1 0 3.717612 2.404435 0.526071 62 1 0 -1.627014 -1.581080 -1.424321 63 1 0 5.307834 -4.189309 -0.729963 64 1 0 4.232489 -3.575325 -1.920073 65 1 0 1.725989 -0.035161 3.788820 66 1 0 0.277131 -0.318050 2.886726 67 1 0 2.036310 5.332955 -3.068530 68 1 0 -4.571537 -1.914063 -2.759478 69 1 0 3.755132 5.232583 -1.144363 70 1 0 -3.229329 -3.905207 -3.101415 71 1 0 -1.306038 2.286529 3.026875 72 1 0 -6.306826 2.864714 0.560271 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0901277 0.0595487 0.0435310 724 basis functions, 1392 primitive gaussians, 724 cartesian basis functions 172 alpha electrons 172 beta electrons nuclear repulsion energy 6723.4009721679 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2936.10938341 A.U. after 13 cycles Convg = 0.5030D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.059090587 RMS 0.010513009 Step number 36 out of a maximum of 413 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.56D-01 RLast= 3.54D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00234 0.00271 0.00351 0.00481 0.00681 Eigenvalues --- 0.00738 0.00860 0.00936 0.01099 0.01327 Eigenvalues --- 0.01388 0.01461 0.01663 0.01766 0.01911 Eigenvalues --- 0.01931 0.01961 0.02021 0.02032 0.02064 Eigenvalues --- 0.02070 0.02107 0.02164 0.02200 0.02237 Eigenvalues --- 0.02275 0.02350 0.02375 0.02431 0.02602 Eigenvalues --- 0.02745 0.02791 0.02940 0.03031 0.03146 Eigenvalues --- 0.03240 0.03302 0.03494 0.03731 0.03813 Eigenvalues --- 0.03981 0.04135 0.04275 0.04452 0.04499 Eigenvalues --- 0.04621 0.04941 0.04990 0.05086 0.05248 Eigenvalues --- 0.05380 0.05441 0.05477 0.05528 0.05552 Eigenvalues --- 0.05632 0.05646 0.05734 0.05905 0.06003 Eigenvalues --- 0.06059 0.06240 0.06327 0.06544 0.06908 Eigenvalues --- 0.07046 0.07669 0.08193 0.08361 0.08431 Eigenvalues --- 0.08904 0.09292 0.09866 0.10488 0.11385 Eigenvalues --- 0.11644 0.11954 0.13271 0.13740 0.14028 Eigenvalues --- 0.14121 0.14617 0.14808 0.15320 0.15452 Eigenvalues --- 0.15887 0.15902 0.15956 0.15979 0.15990 Eigenvalues --- 0.15993 0.15998 0.15999 0.16009 0.16011 Eigenvalues --- 0.16021 0.16037 0.16070 0.16174 0.16501 Eigenvalues --- 0.16698 0.16930 0.17287 0.18101 0.18176 Eigenvalues --- 0.19188 0.19388 0.19637 0.19835 0.20003 Eigenvalues --- 0.21280 0.21625 0.22071 0.22152 0.22663 Eigenvalues --- 0.23450 0.23544 0.23643 0.23778 0.24356 Eigenvalues --- 0.24871 0.24901 0.24951 0.24966 0.25021 Eigenvalues --- 0.25087 0.25214 0.25766 0.25816 0.26023 Eigenvalues --- 0.27496 0.27832 0.28000 0.28178 0.29617 Eigenvalues --- 0.29773 0.31742 0.33849 0.33982 0.34017 Eigenvalues --- 0.34167 0.34181 0.34226 0.34230 0.34256 Eigenvalues --- 0.34328 0.34334 0.34773 0.35157 0.35535 Eigenvalues --- 0.36899 0.37696 0.37785 0.38915 0.39268 Eigenvalues --- 0.39427 0.39894 0.40205 0.40742 0.40954 Eigenvalues --- 0.41448 0.41612 0.42366 0.43407 0.43642 Eigenvalues --- 0.43710 0.43798 0.43902 0.44146 0.44529 Eigenvalues --- 0.44751 0.45120 0.45792 0.47481 0.48993 Eigenvalues --- 0.50118 0.50257 0.50584 0.51027 0.51261 Eigenvalues --- 0.51346 0.51413 0.51545 0.52096 0.53203 Eigenvalues --- 0.54967 0.55179 0.55904 0.57119 0.59784 Eigenvalues --- 0.60954 0.61078 0.61264 0.63078 0.64785 Eigenvalues --- 0.65961 0.72351 0.76886 0.78563 0.84799 Eigenvalues --- 0.92190 0.94204 0.96181 0.96395 0.98918 Eigenvalues --- 0.99368 1.00530 1.29442 2.63123 182.65682 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.40300 -0.51879 0.12425 -0.00845 Cosine: 0.999 > 0.710 Length: 0.988 GDIIS step was calculated using 4 of the last 36 vectors. Maximum step size ( 0.354) exceeded in Quadratic search. -- Step size scaled by 0.650 Iteration 1 RMS(Cart)= 0.10751760 RMS(Int)= 0.00144328 Iteration 2 RMS(Cart)= 0.00451345 RMS(Int)= 0.00006907 Iteration 3 RMS(Cart)= 0.00000770 RMS(Int)= 0.00006905 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006905 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63273 0.00241 0.00009 -0.00040 -0.00031 2.63242 R2 2.61431 0.00089 -0.00006 0.00243 0.00237 2.61668 R3 2.04777 -0.00039 0.00006 0.00070 0.00077 2.04854 R4 2.64568 0.00027 -0.00013 0.00027 0.00013 2.64581 R5 2.05103 -0.00130 0.00004 -0.00184 -0.00180 2.04922 R6 2.56105 -0.00092 0.00008 -0.00073 -0.00065 2.56040 R7 2.04872 -0.00031 -0.00007 0.00080 0.00073 2.04945 R8 2.61909 -0.00451 -0.00005 -0.00316 -0.00321 2.61588 R9 2.56071 -0.00110 -0.00024 0.00157 0.00133 2.56204 R10 2.04592 -0.00097 0.00011 -0.00252 -0.00241 2.04351 R11 2.53826 0.00110 -0.00032 -0.00019 -0.00054 2.53772 R12 2.52613 0.00049 0.00013 0.00072 0.00084 2.52697 R13 2.05564 -0.00098 -0.00001 -0.00066 -0.00067 2.05497 R14 2.47437 0.00045 0.00001 0.00092 0.00093 2.47530 R15 2.61935 -0.00033 0.00004 -0.00099 -0.00094 2.61841 R16 2.04561 -0.00022 0.00005 -0.00023 -0.00018 2.04543 R17 2.85870 0.00880 -0.00017 0.00430 0.00413 2.86283 R18 2.75255 0.00910 0.00006 0.00081 0.00087 2.75342 R19 2.06434 -0.00038 0.00008 -0.00024 -0.00016 2.06418 R20 2.06607 -0.00000 0.00004 -0.00063 -0.00059 2.06547 R21 2.85607 -0.00560 -0.00031 0.00445 0.00414 2.86021 R22 2.73043 0.00384 0.00009 -0.00025 -0.00016 2.73027 R23 2.06394 -0.00046 -0.00001 0.00015 0.00014 2.06408 R24 2.06651 0.00071 -0.00005 0.00052 0.00047 2.06699 R25 2.87128 0.00013 0.00013 -0.00052 -0.00039 2.87088 R26 2.66520 -0.00146 0.00018 -0.00011 0.00008 2.66528 R27 2.64167 0.00137 -0.00014 0.00145 0.00132 2.64299 R28 2.62161 -0.00028 0.00013 0.00094 0.00106 2.62267 R29 2.58140 0.00547 -0.00049 0.00814 0.00765 2.58905 R30 2.53706 -0.00295 -0.00015 -0.00665 -0.00682 2.53024 R31 2.52478 -0.00224 0.00001 -0.00218 -0.00216 2.52262 R32 2.61948 0.00035 0.00024 0.00181 0.00206 2.62154 R33 2.89866 0.00023 -0.00012 -0.00068 -0.00072 2.89794 R34 2.69179 0.01237 -0.00003 0.00065 0.00065 2.69244 R35 2.07657 0.00013 0.00003 0.00032 0.00035 2.07691 R36 2.93579 -0.00138 0.00049 -0.00180 -0.00129 2.93450 R37 2.71656 -0.00545 0.00033 -0.00415 -0.00382 2.71273 R38 2.08038 -0.00142 0.00007 -0.00176 -0.00169 2.07869 R39 2.93183 -0.01214 0.00015 -0.00156 -0.00141 2.93042 R40 2.67865 0.00036 0.00013 -0.00023 -0.00011 2.67854 R41 2.07709 0.00001 -0.00004 -0.00035 -0.00038 2.07671 R42 2.98984 0.00403 0.00055 -0.00133 -0.00077 2.98907 R43 2.64978 0.00576 -0.00078 0.00548 0.00470 2.65449 R44 2.06115 0.00213 -0.00023 0.00354 0.00331 2.06445 R45 2.92572 -0.00924 0.00009 0.00271 0.00273 2.92845 R46 2.66286 0.00038 0.00011 0.00043 0.00053 2.66339 R47 2.07752 0.00010 -0.00001 -0.00033 -0.00035 2.07718 R48 2.89827 0.00177 -0.00033 0.00242 0.00208 2.90034 R49 2.65904 -0.00085 0.00059 -0.00143 -0.00083 2.65820 R50 2.07679 0.00021 -0.00017 0.00084 0.00067 2.07746 R51 2.73745 -0.00009 -0.00015 -0.00058 -0.00073 2.73672 R52 2.70911 0.01595 0.00022 0.00119 0.00136 2.71047 R53 2.06568 0.00009 0.00001 0.00014 0.00015 2.06583 R54 2.81304 -0.00324 0.00018 0.00079 0.00097 2.81401 R55 2.64204 -0.00948 -0.00050 -0.00148 -0.00198 2.64006 R56 2.07664 -0.00034 -0.00008 0.00086 0.00078 2.07742 R57 2.57195 -0.00268 -0.00010 -0.00182 -0.00192 2.57003 R58 2.30637 -0.00103 -0.00000 0.00028 0.00028 2.30665 R59 1.91373 0.00020 -0.00005 0.00038 0.00032 1.91405 R60 1.91271 -0.00027 -0.00008 0.00002 -0.00006 1.91265 R61 1.91360 -0.00082 0.00005 -0.00099 -0.00093 1.91266 R62 1.91019 -0.00076 0.00006 -0.00094 -0.00088 1.90931 R63 1.83232 0.00044 -0.00003 -0.00045 -0.00048 1.83184 R64 1.83995 -0.00042 0.00012 -0.00086 -0.00075 1.83920 R65 1.84363 -0.00027 -0.00002 0.00037 0.00035 1.84398 R66 1.84115 0.00080 -0.00041 0.00200 0.00159 1.84275 R67 3.04176 -0.00061 -0.00010 -0.00107 -0.00117 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1.56048 D99 -0.51784 0.01323 0.00042 -0.00490 -0.00447 -0.52232 D100 -0.46979 0.00231 -0.00045 -0.00309 -0.00354 -0.47334 D101 -2.62913 -0.00504 -0.00048 -0.00173 -0.00221 -2.63134 D102 1.57924 -0.00687 0.00023 -0.01042 -0.01019 1.56905 D103 1.55285 0.00899 -0.00081 -0.00019 -0.00102 1.55183 D104 -0.60649 0.00164 -0.00085 0.00117 0.00032 -0.60617 D105 -2.68131 -0.00019 -0.00014 -0.00752 -0.00766 -2.68897 D106 3.04174 0.00006 0.00300 -0.01144 -0.00845 3.03329 D107 0.86380 -0.00524 0.00182 -0.00921 -0.00743 0.85637 D108 -1.16769 0.00085 0.00183 -0.00985 -0.00804 -1.17573 D109 0.54515 0.00325 -0.00164 -0.01877 -0.02044 0.52471 D110 -1.44036 0.00270 -0.00170 -0.02577 -0.02746 -1.46783 D111 2.65889 0.00361 -0.00169 -0.01977 -0.02149 2.63740 D112 2.59153 0.00032 -0.00167 -0.01886 -0.02054 2.57098 D113 0.60602 -0.00023 -0.00172 -0.02585 -0.02757 0.57845 D114 -1.57792 0.00068 -0.00172 -0.01985 -0.02159 -1.59951 D115 -1.49321 -0.00083 -0.00175 -0.01798 -0.01973 -1.51294 D116 2.80447 -0.00138 -0.00181 -0.02497 -0.02675 2.77771 D117 0.62053 -0.00048 -0.00180 -0.01897 -0.02078 0.59976 D118 -2.74807 0.00026 0.00035 0.02881 0.02911 -2.71896 D119 1.58685 0.00033 0.00052 0.02768 0.02824 1.61509 D120 -0.60624 -0.00078 0.00055 0.02894 0.02950 -0.57674 D121 -0.04727 0.00372 -0.00083 0.01454 0.01374 -0.03353 D122 -2.08842 -0.00211 0.00008 0.00902 0.00911 -2.07931 D123 1.98989 -0.00186 -0.00032 0.00686 0.00654 1.99643 D124 2.15903 0.00343 -0.00112 0.01196 0.01086 2.16989 D125 0.11788 -0.00241 -0.00021 0.00644 0.00624 0.12411 D126 -2.08700 -0.00216 -0.00061 0.00428 0.00366 -2.08333 D127 -2.11137 0.00669 -0.00147 0.02083 0.01937 -2.09200 D128 2.13066 0.00085 -0.00057 0.01531 0.01475 2.14541 D129 -0.07421 0.00110 -0.00097 0.01315 0.01218 -0.06204 D130 0.71996 0.00111 0.01828 -0.03927 -0.02100 0.69896 D131 -1.34154 -0.00213 0.01867 -0.03940 -0.02071 -1.36226 D132 2.86391 0.00180 0.01827 -0.03849 -0.02022 2.84369 D133 1.87765 0.00853 0.00398 0.03592 0.03991 1.91756 D134 -0.24147 0.00152 0.00325 0.03463 0.03788 -0.20359 D135 -2.32835 0.00025 0.00341 0.03283 0.03627 -2.29208 D136 -2.39456 0.00650 0.00405 0.03785 0.04188 -2.35268 D137 1.76950 -0.00051 0.00331 0.03656 0.03985 1.80935 D138 -0.31739 -0.00178 0.00347 0.03475 0.03825 -0.27914 D139 -0.25389 0.00602 0.00397 0.03521 0.03919 -0.21470 D140 -2.37301 -0.00099 0.00323 0.03392 0.03716 -2.33586 D141 1.82329 -0.00226 0.00339 0.03212 0.03555 1.85884 D142 -0.61560 0.00097 -0.00207 -0.00839 -0.01057 -0.62617 D143 -2.55797 -0.00130 -0.00246 -0.01316 -0.01552 -2.57349 D144 1.58408 0.00066 -0.00219 -0.01172 -0.01390 1.57018 D145 2.65728 -0.02151 0.00293 -0.02455 -0.02160 2.63567 D146 0.57122 -0.00756 0.00214 -0.02279 -0.02066 0.55057 D147 -1.51882 -0.00776 0.00302 -0.02202 -0.01899 -1.53781 D148 -1.53155 -0.01249 0.00269 -0.01884 -0.01613 -1.54768 D149 2.66559 0.00146 0.00190 -0.01708 -0.01519 2.65040 D150 0.57554 0.00126 0.00278 -0.01631 -0.01352 0.56202 D151 0.62862 -0.01177 0.00278 -0.02130 -0.01849 0.61013 D152 -1.45743 0.00218 0.00199 -0.01954 -0.01755 -1.47497 D153 2.73571 0.00198 0.00288 -0.01877 -0.01588 2.71983 D154 -0.66992 0.00251 -0.02225 0.09262 0.07034 -0.59958 D155 -2.62592 -0.00093 -0.02149 0.08647 0.06501 -2.56091 D156 1.51380 -0.00111 -0.02185 0.09376 0.07192 1.58572 D157 -1.01482 -0.00490 -0.00036 0.00414 0.00387 -1.01095 D158 2.23631 -0.01217 -0.00211 -0.02277 -0.02479 2.21152 D159 1.07947 -0.00667 -0.00002 0.00290 0.00277 1.08224 D160 -1.95258 -0.01395 -0.00178 -0.02401 -0.02589 -1.97847 D161 -3.12697 0.00403 0.00004 0.00740 0.00746 -3.11951 D162 0.12417 -0.00324 -0.00171 -0.01951 -0.02121 0.10296 D163 -0.19559 -0.00328 -0.00375 -0.03814 -0.04183 -0.23742 D164 -2.39000 0.01679 -0.00394 -0.03128 -0.03519 -2.42519 D165 1.87405 0.00029 -0.00389 -0.03659 -0.04049 1.83356 D166 0.55577 0.00239 0.01330 -0.03932 -0.02597 0.52980 D167 -2.69976 0.01043 0.01445 -0.05197 -0.03749 -2.73726 D168 2.60088 -0.00189 0.01337 -0.03409 -0.02074 2.58014 D169 -0.65465 0.00615 0.01452 -0.04674 -0.03226 -0.68691 D170 -1.59854 -0.00373 0.01253 -0.03405 -0.02152 -1.62006 D171 1.42911 0.00431 0.01368 -0.04670 -0.03303 1.39608 D172 -0.91348 0.00716 -0.00261 0.01981 0.01723 -0.89625 D173 -3.09384 0.01121 -0.00283 0.01078 0.00798 -3.08586 D174 1.16973 0.00617 -0.00231 0.01042 0.00812 1.17784 D175 3.06615 0.00029 0.00081 0.01363 0.01449 3.08064 D176 0.20432 -0.00195 0.00118 -0.05174 -0.05061 0.15371 D177 -0.10606 0.00182 0.00013 0.02000 0.02018 -0.08588 D178 -2.96789 -0.00042 0.00050 -0.04536 -0.04492 -3.01281 D179 2.83226 0.00259 0.00133 -0.00160 -0.00027 2.83199 D180 0.58114 -0.02124 0.00256 -0.00003 0.00253 0.58367 D181 -1.25687 0.01981 0.00189 -0.00806 -0.00617 -1.26304 D182 0.01181 0.00290 0.00174 -0.00057 0.00117 0.01298 D183 -2.24693 0.01912 0.00213 0.00121 0.00334 -2.24359 D184 2.21460 -0.02268 0.00123 -0.00953 -0.00831 2.20630 D185 2.66640 0.01879 0.00539 -0.05134 -0.04598 2.62042 D186 0.47473 0.00545 0.00585 -0.05409 -0.04823 0.42650 D187 -1.75413 0.03532 0.00619 -0.05040 -0.04419 -1.79832 D188 2.04663 0.00354 0.00329 -0.01233 -0.00905 2.03758 D189 -0.22219 0.02439 0.00310 -0.00848 -0.00538 -0.22757 D190 -2.46190 0.00399 0.00341 -0.00527 -0.00185 -2.46375 D191 -1.81893 0.00463 -0.00100 -0.02469 -0.02569 -1.84462 D192 0.35692 0.02005 -0.00068 -0.02970 -0.03037 0.32655 D193 2.62602 0.00210 -0.00200 -0.03554 -0.03754 2.58848 D194 2.82389 0.03024 0.00057 -0.03434 -0.03376 2.79013 D195 -1.26560 0.01732 0.00082 -0.04125 -0.04042 -1.30602 D196 0.95482 0.05646 0.00058 -0.04016 -0.03960 0.91522 Item Value Threshold Converged? Maximum Force 0.059091 0.002500 NO RMS Force 0.010513 0.001667 NO Maximum Displacement 0.546248 0.010000 NO RMS Displacement 0.108277 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H28N7O14P2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.431672 -4.127780 -0.104597 2 6 0 1.968209 -3.328332 0.902133 3 6 0 0.173185 -3.839356 -0.604977 4 6 0 -0.001672 -1.973722 0.844940 5 6 0 5.550282 -0.741710 1.409863 6 6 0 2.716647 0.156055 -1.769759 7 6 0 -0.465806 3.470867 -0.609060 8 6 0 -4.898258 -1.132961 0.621893 9 6 0 1.243785 -2.234092 1.390123 10 6 0 4.037207 -1.154159 -0.740861 11 6 0 4.871891 -2.181179 -0.253238 12 6 0 4.101206 0.060369 -0.050252 13 6 0 1.040888 3.596694 -0.513656 14 6 0 -3.851936 -1.568795 -0.381161 15 6 0 1.759300 3.790832 -1.854509 16 6 0 -4.129175 -2.888338 -1.151454 17 6 0 3.195842 3.339275 -1.484167 18 6 0 -2.673723 -3.473788 -1.353545 19 6 0 2.968118 2.284435 -0.371990 20 6 0 -1.816535 -2.373104 -0.713763 21 6 0 1.905855 -1.390814 2.466473 22 7 0 4.909147 -3.426742 -0.822676 23 7 0 1.223662 -0.312994 2.938195 24 7 0 5.627462 -1.949335 0.827565 25 7 0 4.829626 0.321383 1.037531 26 7 0 3.155987 -1.077274 -1.810292 27 7 0 3.256925 0.914954 -0.744053 28 7 0 -0.519232 -2.785198 -0.109918 29 8 0 1.697936 5.152003 -2.245074 30 8 0 -4.843584 -2.778662 -2.355927 31 8 0 3.884362 4.423460 -0.903732 32 8 0 -2.307721 -3.625910 -2.703209 33 8 0 -1.422330 1.453603 2.476006 34 8 0 -5.734092 2.341160 1.342626 35 8 0 3.025491 -1.696685 2.844347 36 8 0 -1.482002 0.683655 0.013661 37 8 0 -4.890584 1.421032 -0.956943 38 8 0 1.590555 2.392194 0.012684 39 8 0 -2.621982 -1.852952 0.302343 40 8 0 -0.970200 3.167517 0.723813 41 8 0 -4.523200 0.104097 1.267228 42 8 0 -3.315451 2.300207 0.988561 43 15 0 -1.751624 1.799180 0.939432 44 15 0 -4.658741 1.509191 0.499362 45 1 0 1.986458 -4.965459 -0.511602 46 1 0 2.953276 -3.514440 1.315574 47 1 0 -0.299059 -4.393134 -1.409030 48 1 0 -0.630693 -1.133612 1.105582 49 1 0 6.161527 -0.616580 2.300515 50 1 0 1.999580 0.576571 -2.462982 51 1 0 -0.908820 4.418586 -0.923262 52 1 0 -0.751430 2.671804 -1.297950 53 1 0 -4.992092 -1.860762 1.430932 54 1 0 -5.860860 -1.027993 0.113187 55 1 0 1.287888 4.443957 0.141372 56 1 0 -3.686882 -0.749256 -1.096078 57 1 0 1.325223 3.129673 -2.617482 58 1 0 -4.723354 -3.577579 -0.546995 59 1 0 3.751603 2.918208 -2.333910 60 1 0 -2.568652 -4.410574 -0.787905 61 1 0 3.625448 2.504193 0.473402 62 1 0 -1.567171 -1.605261 -1.459915 63 1 0 5.725592 -3.979522 -0.590799 64 1 0 4.596773 -3.487289 -1.783492 65 1 0 1.667326 0.195772 3.692345 66 1 0 0.260786 -0.090565 2.727883 67 1 0 1.791679 5.215424 -3.207809 68 1 0 -4.528892 -1.988223 -2.828596 69 1 0 3.580442 5.225191 -1.369599 70 1 0 -3.111776 -3.870631 -3.197684 71 1 0 -1.334562 2.244393 3.038447 72 1 0 -6.438417 2.687835 0.767782 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0916106 0.0580736 0.0433758 724 basis functions, 1392 primitive gaussians, 724 cartesian basis functions 172 alpha electrons 172 beta electrons nuclear repulsion energy 6712.8399993735 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2936.11153950 A.U. after 13 cycles Convg = 0.3675D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.027378659 RMS 0.004744972 Step number 37 out of a maximum of 413 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.58D-01 RLast= 3.54D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00240 0.00272 0.00344 0.00480 0.00680 Eigenvalues --- 0.00738 0.00899 0.00942 0.01096 0.01326 Eigenvalues --- 0.01391 0.01466 0.01671 0.01708 0.01879 Eigenvalues --- 0.01930 0.01960 0.02013 0.02032 0.02067 Eigenvalues --- 0.02070 0.02106 0.02153 0.02206 0.02252 Eigenvalues --- 0.02272 0.02351 0.02361 0.02480 0.02663 Eigenvalues --- 0.02722 0.02854 0.02887 0.03038 0.03143 Eigenvalues --- 0.03236 0.03327 0.03383 0.03740 0.03809 Eigenvalues --- 0.03934 0.04141 0.04315 0.04505 0.04589 Eigenvalues --- 0.04640 0.04922 0.05000 0.05101 0.05285 Eigenvalues --- 0.05375 0.05427 0.05461 0.05533 0.05564 Eigenvalues --- 0.05644 0.05705 0.05722 0.05899 0.05977 Eigenvalues --- 0.06057 0.06242 0.06360 0.06521 0.06921 Eigenvalues --- 0.07006 0.07885 0.08302 0.08398 0.08535 Eigenvalues --- 0.08933 0.09250 0.09935 0.10711 0.11402 Eigenvalues --- 0.11671 0.11981 0.13290 0.13779 0.14078 Eigenvalues --- 0.14149 0.14693 0.14841 0.15288 0.15467 Eigenvalues --- 0.15832 0.15901 0.15938 0.15981 0.15985 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16015 Eigenvalues --- 0.16036 0.16039 0.16076 0.16164 0.16451 Eigenvalues --- 0.16689 0.17054 0.17248 0.18155 0.18460 Eigenvalues --- 0.19217 0.19506 0.19818 0.19959 0.20236 Eigenvalues --- 0.21524 0.21838 0.22063 0.22223 0.22660 Eigenvalues --- 0.23494 0.23545 0.23667 0.23852 0.24433 Eigenvalues --- 0.24848 0.24933 0.24942 0.24951 0.25016 Eigenvalues --- 0.25081 0.25489 0.25768 0.25982 0.26418 Eigenvalues --- 0.27522 0.27948 0.27998 0.28227 0.29746 Eigenvalues --- 0.29832 0.31548 0.33849 0.33981 0.34018 Eigenvalues --- 0.34163 0.34185 0.34228 0.34230 0.34256 Eigenvalues --- 0.34328 0.34334 0.34868 0.35171 0.35546 Eigenvalues --- 0.36940 0.37793 0.38079 0.38868 0.39307 Eigenvalues --- 0.39716 0.39931 0.40648 0.40836 0.41398 Eigenvalues --- 0.41576 0.42062 0.43270 0.43571 0.43643 Eigenvalues --- 0.43765 0.43891 0.44126 0.44487 0.44559 Eigenvalues --- 0.44778 0.45242 0.46095 0.47939 0.49446 Eigenvalues --- 0.49966 0.50352 0.51013 0.51184 0.51267 Eigenvalues --- 0.51384 0.51525 0.51961 0.52397 0.53185 Eigenvalues --- 0.54864 0.55025 0.55841 0.57136 0.59976 Eigenvalues --- 0.60950 0.61055 0.61274 0.63269 0.64776 Eigenvalues --- 0.66360 0.72519 0.76884 0.78586 0.84901 Eigenvalues --- 0.91817 0.94204 0.96106 0.96218 0.98885 Eigenvalues --- 0.99378 1.00485 1.22742 2.45841 177.03465 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.204 < 0.620 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.84776 0.46442 -0.44840 0.14536 -0.00914 Cosine: 0.984 > 0.670 Length: 0.699 GDIIS step was calculated using 5 of the last 37 vectors. Iteration 1 RMS(Cart)= 0.08052584 RMS(Int)= 0.00117937 Iteration 2 RMS(Cart)= 0.00304499 RMS(Int)= 0.00008337 Iteration 3 RMS(Cart)= 0.00000290 RMS(Int)= 0.00008335 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008335 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63242 0.00061 0.00022 -0.00058 -0.00036 2.63206 R2 2.61668 -0.00098 -0.00038 -0.00028 -0.00065 2.61603 R3 2.04854 -0.00043 -0.00004 0.00065 0.00061 2.04915 R4 2.64581 0.00060 -0.00012 0.00049 0.00036 2.64617 R5 2.04922 -0.00008 0.00032 -0.00102 -0.00069 2.04853 R6 2.56040 -0.00038 0.00017 0.00072 0.00090 2.56130 R7 2.04945 -0.00075 -0.00018 -0.00074 -0.00092 2.04853 R8 2.61588 0.00035 0.00042 0.00041 0.00082 2.61670 R9 2.56204 0.00127 -0.00049 0.00271 0.00223 2.56426 R10 2.04351 -0.00001 0.00045 -0.00038 0.00007 2.04359 R11 2.53772 0.00130 -0.00024 -0.00004 -0.00028 2.53744 R12 2.52697 -0.00004 0.00001 0.00066 0.00068 2.52765 R13 2.05497 -0.00055 0.00009 -0.00073 -0.00065 2.05433 R14 2.47530 0.00008 -0.00014 0.00089 0.00075 2.47605 R15 2.61841 -0.00043 0.00018 -0.00140 -0.00122 2.61720 R16 2.04543 -0.00008 0.00007 -0.00001 0.00006 2.04549 R17 2.86283 0.00248 -0.00087 0.00158 0.00071 2.86354 R18 2.75342 0.00570 -0.00009 0.00251 0.00243 2.75585 R19 2.06418 -0.00027 0.00012 -0.00009 0.00002 2.06420 R20 2.06547 -0.00015 0.00012 -0.00100 -0.00088 2.06460 R21 2.86021 -0.00248 -0.00094 0.00033 -0.00061 2.85960 R22 2.73027 0.00214 0.00015 0.00085 0.00100 2.73127 R23 2.06408 -0.00025 -0.00002 -0.00012 -0.00013 2.06395 R24 2.06699 0.00023 -0.00013 0.00017 0.00004 2.06703 R25 2.87088 0.00008 0.00020 0.00044 0.00065 2.87153 R26 2.66528 -0.00118 0.00018 -0.00053 -0.00035 2.66493 R27 2.64299 0.00075 -0.00033 0.00114 0.00082 2.64382 R28 2.62267 -0.00024 -0.00005 0.00118 0.00113 2.62380 R29 2.58905 0.00210 -0.00168 0.00778 0.00611 2.59515 R30 2.53024 0.00081 0.00092 -0.00453 -0.00362 2.52662 R31 2.52262 -0.00112 0.00031 -0.00222 -0.00191 2.52071 R32 2.62154 -0.00082 -0.00009 0.00142 0.00132 2.62286 R33 2.89794 0.00017 0.00005 0.00044 0.00051 2.89845 R34 2.69244 0.00341 -0.00015 -0.00087 -0.00100 2.69143 R35 2.07691 0.00022 -0.00003 0.00057 0.00055 2.07746 R36 2.93450 -0.00178 0.00063 -0.00249 -0.00191 2.93259 R37 2.71273 -0.00077 0.00088 -0.00027 0.00060 2.71334 R38 2.07869 -0.00011 0.00031 0.00040 0.00070 2.07939 R39 2.93042 -0.00377 0.00034 -0.00006 0.00027 2.93069 R40 2.67854 0.00054 0.00015 0.00093 0.00108 2.67963 R41 2.07671 0.00012 0.00002 0.00001 0.00003 2.07673 R42 2.98907 0.00073 0.00076 -0.00193 -0.00120 2.98788 R43 2.65449 0.00350 -0.00154 0.00564 0.00409 2.65858 R44 2.06445 0.00078 -0.00070 0.00105 0.00035 2.06480 R45 2.92845 -0.00362 -0.00034 0.00142 0.00105 2.92951 R46 2.66339 0.00014 0.00003 -0.00009 -0.00006 2.66333 R47 2.07718 0.00019 0.00003 0.00019 0.00022 2.07740 R48 2.90034 0.00121 -0.00057 0.00187 0.00134 2.90168 R49 2.65820 -0.00174 0.00073 -0.00544 -0.00471 2.65349 R50 2.07746 0.00011 -0.00029 0.00115 0.00086 2.07832 R51 2.73672 -0.00137 -0.00005 -0.00169 -0.00174 2.73499 R52 2.71047 0.00543 -0.00006 -0.00137 -0.00143 2.70904 R53 2.06583 0.00015 -0.00001 0.00034 0.00033 2.06616 R54 2.81401 -0.00062 0.00000 -0.00284 -0.00284 2.81117 R55 2.64006 -0.00176 -0.00027 0.00513 0.00490 2.64496 R56 2.07742 -0.00047 -0.00021 -0.00011 -0.00032 2.07710 R57 2.57003 -0.00359 0.00016 -0.00519 -0.00504 2.56499 R58 2.30665 0.00116 -0.00005 0.00137 0.00132 2.30797 R59 1.91405 0.00015 -0.00012 0.00076 0.00064 1.91470 R60 1.91265 0.00005 -0.00009 0.00041 0.00032 1.91298 R61 1.91266 -0.00055 0.00018 -0.00092 -0.00074 1.91192 R62 1.90931 0.00017 0.00018 0.00010 0.00028 1.90959 R63 1.83184 0.00061 0.00004 0.00070 0.00074 1.83257 R64 1.83920 -0.00024 0.00024 -0.00082 -0.00058 1.83862 R65 1.84398 -0.00051 -0.00006 -0.00066 -0.00073 1.84326 R66 1.84275 0.00052 -0.00066 0.00158 0.00092 1.84367 R67 3.04059 0.00017 0.00006 -0.00105 -0.00099 3.03960 R68 1.84129 -0.00032 0.00010 -0.00023 -0.00013 1.84115 R69 3.02335 0.00067 0.00036 0.00065 0.00101 3.02436 R70 1.83868 -0.00032 0.00012 -0.00028 -0.00016 1.83852 R71 2.78640 0.00121 0.00023 0.00127 0.00150 2.78789 R72 2.79165 -0.00026 -0.00034 0.00008 -0.00026 2.79139 R73 3.00547 0.00493 -0.00003 0.00465 0.00462 3.01009 R74 3.03669 0.00267 0.00003 -0.00042 -0.00040 3.03630 R75 3.10456 -0.00454 -0.00134 -0.00858 -0.00992 3.09464 R76 3.08752 0.00238 0.00018 -0.00223 -0.00205 3.08547 A1 2.08481 0.00006 -0.00042 0.00098 0.00056 2.08537 A2 2.11495 -0.00035 0.00076 -0.00436 -0.00361 2.11134 A3 2.08336 0.00030 -0.00037 0.00347 0.00310 2.08646 A4 2.09570 -0.00008 -0.00011 0.00031 0.00019 2.09589 A5 2.12577 -0.00040 0.00015 -0.00259 -0.00243 2.12334 A6 2.06151 0.00049 -0.00012 0.00226 0.00216 2.06367 A7 2.08805 0.00055 0.00042 -0.00035 0.00008 2.08812 A8 2.16194 -0.00039 0.00006 -0.00109 -0.00105 2.16089 A9 2.03268 -0.00012 -0.00053 0.00177 0.00122 2.03391 A10 2.10397 -0.00019 -0.00075 0.00043 -0.00031 2.10366 A11 2.18286 0.00066 -0.00024 0.00505 0.00482 2.18768 A12 1.99620 -0.00043 0.00097 -0.00554 -0.00456 1.99164 A13 2.24613 -0.00152 0.00015 -0.00239 -0.00225 2.24388 A14 2.01121 0.00108 -0.00019 0.00161 0.00141 2.01262 A15 2.02583 0.00043 0.00004 0.00072 0.00074 2.02658 A16 1.99086 0.00056 -0.00011 0.00036 0.00020 1.99106 A17 2.17510 -0.00004 -0.00002 0.00107 0.00102 2.17612 A18 2.11722 -0.00051 0.00013 -0.00137 -0.00127 2.11595 A19 1.87966 0.02414 -0.00216 0.00380 0.00166 1.88131 A20 1.92774 -0.00904 0.00060 -0.00248 -0.00188 1.92587 A21 1.93940 -0.00163 -0.00005 -0.00183 -0.00187 1.93752 A22 1.87902 -0.01174 0.00175 0.00175 0.00352 1.88254 A23 1.91122 -0.00379 -0.00095 0.00152 0.00057 1.91179 A24 1.92518 0.00222 0.00074 -0.00245 -0.00172 1.92346 A25 1.94239 0.00455 -0.00272 -0.00022 -0.00293 1.93946 A26 1.93734 -0.01119 0.00229 -0.00369 -0.00142 1.93592 A27 1.90477 0.00916 -0.00178 0.00419 0.00243 1.90719 A28 1.83586 0.00295 0.00126 -0.00201 -0.00077 1.83510 A29 1.93266 -0.00620 0.00031 0.00114 0.00149 1.93415 A30 1.91009 0.00015 0.00080 0.00033 0.00113 1.91122 A31 2.06605 -0.00016 0.00057 -0.00061 -0.00005 2.06600 A32 2.04347 -0.00011 0.00033 -0.00419 -0.00386 2.03961 A33 2.17333 0.00030 -0.00087 0.00472 0.00386 2.17719 A34 2.02032 -0.00021 -0.00003 -0.00102 -0.00102 2.01930 A35 2.32199 -0.00037 0.00007 -0.00001 0.00006 2.32205 A36 1.94061 0.00058 -0.00000 0.00104 0.00102 1.94163 A37 2.13459 -0.00031 0.00025 -0.00250 -0.00226 2.13233 A38 2.07939 -0.00084 -0.00014 -0.00025 -0.00041 2.07898 A39 2.06868 0.00114 -0.00016 0.00248 0.00230 2.07099 A40 2.21072 0.00117 0.00024 0.00082 0.00103 2.21175 A41 1.83397 -0.00056 0.00010 -0.00151 -0.00149 1.83247 A42 2.23849 -0.00061 -0.00036 0.00078 0.00037 2.23886 A43 2.00575 -0.00797 -0.00026 -0.00375 -0.00407 2.00168 A44 1.91425 0.00658 -0.00078 -0.00828 -0.00910 1.90515 A45 1.90189 0.00131 0.00022 0.00718 0.00742 1.90931 A46 1.82275 -0.00051 0.00048 -0.00201 -0.00152 1.82123 A47 1.89466 0.00013 0.00047 0.00190 0.00236 1.89703 A48 1.92287 0.00054 -0.00013 0.00498 0.00485 1.92772 A49 2.03756 0.00509 0.00169 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0.04128 -0.55830 D155 -2.56091 -0.00035 -0.03281 0.06846 0.03570 -2.52521 D156 1.58572 -0.00127 -0.03425 0.06234 0.02808 1.61380 D157 -1.01095 -0.00199 -0.00028 -0.00524 -0.00551 -1.01646 D158 2.21152 -0.00439 0.00278 -0.01519 -0.01241 2.19911 D159 1.08224 -0.00249 0.00002 -0.00985 -0.00983 1.07242 D160 -1.97847 -0.00489 0.00307 -0.01981 -0.01673 -1.99520 D161 -3.11951 0.00090 -0.00072 -0.01005 -0.01079 -3.13030 D162 0.10296 -0.00150 0.00233 -0.02001 -0.01769 0.08527 D163 -0.23742 -0.00090 0.00339 -0.01155 -0.00820 -0.24562 D164 -2.42519 0.00582 0.00236 -0.00757 -0.00523 -2.43042 D165 1.83356 0.00025 0.00321 -0.00940 -0.00620 1.82735 D166 0.52980 0.00121 0.02112 -0.02406 -0.00296 0.52684 D167 -2.73726 0.00531 0.02502 -0.00974 0.01528 -2.72197 D168 2.58014 -0.00129 0.02024 -0.02747 -0.00723 2.57291 D169 -0.68691 0.00281 0.02414 -0.01315 0.01101 -0.67590 D170 -1.62006 -0.00093 0.01932 -0.02475 -0.00545 -1.62551 D171 1.39608 0.00317 0.02322 -0.01043 0.01279 1.40887 D172 -0.89625 0.00332 -0.00494 0.01436 0.00948 -0.88677 D173 -3.08586 0.00826 -0.00366 0.01604 0.01240 -3.07347 D174 1.17784 0.00331 -0.00308 0.00734 0.00427 1.18211 D175 3.08064 0.00061 -0.00113 0.03924 0.03817 3.11880 D176 0.15371 -0.00130 0.00878 -0.05484 -0.04611 0.10761 D177 -0.08588 0.00137 -0.00263 0.03540 0.03282 -0.05306 D178 -3.01281 -0.00054 0.00729 -0.05869 -0.05145 -3.06426 D179 2.83199 0.00108 0.00159 0.00719 0.00877 2.84076 D180 0.58367 -0.00862 0.00257 0.00871 0.01130 0.59497 D181 -1.26304 0.00911 0.00293 0.00293 0.00584 -1.25720 D182 0.01298 0.00111 0.00188 -0.00719 -0.00530 0.00768 D183 -2.24359 0.00901 0.00194 -0.01113 -0.00919 -2.25278 D184 2.20630 -0.01080 0.00275 -0.00923 -0.00647 2.19983 D185 2.62042 0.00754 0.01347 -0.04240 -0.02894 2.59148 D186 0.42650 0.00246 0.01431 -0.04075 -0.02643 0.40007 D187 -1.79832 0.01479 0.01423 -0.03770 -0.02346 -1.82178 D188 2.03758 0.00109 0.00554 -0.00338 0.00216 2.03973 D189 -0.22757 0.01067 0.00478 -0.00714 -0.00237 -0.22994 D190 -2.46375 0.00022 0.00466 0.00079 0.00545 -2.45830 D191 -1.84462 0.00287 0.00278 -0.00604 -0.00325 -1.84788 D192 0.32655 0.00939 0.00380 -0.01316 -0.00935 0.31720 D193 2.58848 0.00148 0.00335 -0.01827 -0.01492 2.57356 D194 2.79013 0.01413 0.00570 -0.00668 -0.00097 2.78915 D195 -1.30602 0.00856 0.00698 -0.00373 0.00323 -1.30278 D196 0.91522 0.02738 0.00659 -0.00712 -0.00052 0.91470 Item Value Threshold Converged? Maximum Force 0.027379 0.002500 NO RMS Force 0.004745 0.001667 NO Maximum Displacement 0.381992 0.010000 NO RMS Displacement 0.082073 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H28N7O14P2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.315845 -4.261642 -0.193144 2 6 0 1.874511 -3.514361 0.840987 3 6 0 0.080619 -3.901345 -0.703839 4 6 0 -0.026803 -2.064025 0.789970 5 6 0 5.587164 -0.710048 1.396038 6 6 0 2.685846 0.173274 -1.726836 7 6 0 -0.429901 3.500690 -0.577061 8 6 0 -4.890067 -1.082007 0.625924 9 6 0 1.199512 -2.394333 1.341725 10 6 0 4.009383 -1.139659 -0.704819 11 6 0 4.829079 -2.174773 -0.209478 12 6 0 4.122833 0.090708 -0.048573 13 6 0 1.077183 3.638095 -0.499514 14 6 0 -3.863415 -1.498050 -0.404986 15 6 0 1.774956 3.814127 -1.854004 16 6 0 -4.181457 -2.775428 -1.226824 17 6 0 3.215650 3.355588 -1.508612 18 6 0 -2.750667 -3.413510 -1.440414 19 6 0 3.000061 2.319874 -0.375464 20 6 0 -1.850294 -2.357279 -0.783546 21 6 0 1.897266 -1.605008 2.436775 22 7 0 4.802884 -3.443262 -0.735019 23 7 0 1.303629 -0.467947 2.880677 24 7 0 5.621896 -1.931437 0.839271 25 7 0 4.884431 0.361489 1.012533 26 7 0 3.101369 -1.069091 -1.752836 27 7 0 3.263481 0.941560 -0.729746 28 7 0 -0.569540 -2.828231 -0.191223 29 8 0 1.712069 5.170861 -2.261475 30 8 0 -4.870314 -2.585125 -2.438648 31 8 0 3.930870 4.440087 -0.962114 32 8 0 -2.406533 -3.570772 -2.792644 33 8 0 -1.320341 1.408360 2.480254 34 8 0 -5.660689 2.364573 1.516828 35 8 0 2.973851 -2.008872 2.848477 36 8 0 -1.455585 0.719500 0.001684 37 8 0 -4.897680 1.528372 -0.845111 38 8 0 1.629528 2.436193 0.028521 39 8 0 -2.630883 -1.830818 0.252095 40 8 0 -0.917706 3.182403 0.759900 41 8 0 -4.478977 0.120357 1.314613 42 8 0 -3.251958 2.305269 1.078697 43 15 0 -1.695576 1.808059 0.968080 44 15 0 -4.623045 1.555195 0.606026 45 1 0 1.836556 -5.117922 -0.607253 46 1 0 2.842016 -3.761240 1.263026 47 1 0 -0.407364 -4.417458 -1.522762 48 1 0 -0.622599 -1.202791 1.059733 49 1 0 6.227693 -0.576564 2.264195 50 1 0 1.950448 0.591042 -2.402337 51 1 0 -0.882293 4.446918 -0.882309 52 1 0 -0.715637 2.705159 -1.269248 53 1 0 -4.987328 -1.839144 1.407060 54 1 0 -5.856761 -0.937567 0.134916 55 1 0 1.333276 4.492985 0.142468 56 1 0 -3.689301 -0.653944 -1.089074 57 1 0 1.322607 3.147791 -2.601727 58 1 0 -4.806832 -3.463856 -0.653369 59 1 0 3.744903 2.914869 -2.365436 60 1 0 -2.686367 -4.360892 -0.885531 61 1 0 3.672306 2.549837 0.455588 62 1 0 -1.584309 -1.583360 -1.517327 63 1 0 5.605560 -4.014366 -0.498051 64 1 0 4.491056 -3.514032 -1.695494 65 1 0 1.785407 0.020923 3.623999 66 1 0 0.389061 -0.129249 2.616125 67 1 0 1.803141 5.220114 -3.225688 68 1 0 -4.538778 -1.777765 -2.868643 69 1 0 3.613990 5.241027 -1.419831 70 1 0 -3.231987 -3.744829 -3.282723 71 1 0 -1.220093 2.177977 3.069230 72 1 0 -6.375151 2.747512 0.978828 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0900391 0.0581697 0.0432456 724 basis functions, 1392 primitive gaussians, 724 cartesian basis functions 172 alpha electrons 172 beta electrons nuclear repulsion energy 6697.4968259896 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2936.11300886 A.U. after 13 cycles Convg = 0.3164D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.023037474 RMS 0.002908100 Step number 38 out of a maximum of 413 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.58D-01 RLast= 2.67D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00242 0.00262 0.00332 0.00490 0.00634 Eigenvalues --- 0.00746 0.00898 0.00946 0.01098 0.01289 Eigenvalues --- 0.01393 0.01426 0.01524 0.01693 0.01867 Eigenvalues --- 0.01930 0.01963 0.02017 0.02034 0.02069 Eigenvalues --- 0.02071 0.02106 0.02174 0.02200 0.02254 Eigenvalues --- 0.02273 0.02348 0.02469 0.02567 0.02575 Eigenvalues --- 0.02668 0.02820 0.03026 0.03126 0.03135 Eigenvalues --- 0.03244 0.03335 0.03473 0.03763 0.03838 Eigenvalues --- 0.03906 0.04150 0.04308 0.04500 0.04608 Eigenvalues --- 0.04683 0.04915 0.05015 0.05106 0.05288 Eigenvalues --- 0.05356 0.05397 0.05457 0.05531 0.05561 Eigenvalues --- 0.05696 0.05711 0.05788 0.05899 0.05962 Eigenvalues --- 0.06080 0.06234 0.06345 0.06462 0.06910 Eigenvalues --- 0.07002 0.07875 0.08313 0.08425 0.08547 Eigenvalues --- 0.08925 0.09309 0.10026 0.10735 0.11378 Eigenvalues --- 0.11677 0.11973 0.13303 0.13769 0.14103 Eigenvalues --- 0.14142 0.14715 0.14845 0.15272 0.15526 Eigenvalues --- 0.15897 0.15926 0.15953 0.15979 0.15985 Eigenvalues --- 0.15998 0.15999 0.16003 0.16012 0.16025 Eigenvalues --- 0.16040 0.16072 0.16101 0.16228 0.16651 Eigenvalues --- 0.16687 0.17236 0.17553 0.18161 0.18533 Eigenvalues --- 0.19151 0.19483 0.19784 0.19909 0.20253 Eigenvalues --- 0.21354 0.21711 0.22040 0.22152 0.22810 Eigenvalues --- 0.23499 0.23572 0.23655 0.23769 0.24435 Eigenvalues --- 0.24792 0.24936 0.24951 0.25002 0.25067 Eigenvalues --- 0.25161 0.25375 0.25874 0.26098 0.27134 Eigenvalues --- 0.27622 0.27875 0.28004 0.28252 0.29723 Eigenvalues --- 0.29976 0.31634 0.33850 0.33991 0.34021 Eigenvalues --- 0.34173 0.34187 0.34228 0.34231 0.34256 Eigenvalues --- 0.34328 0.34334 0.34799 0.35088 0.35562 Eigenvalues --- 0.37250 0.37793 0.38344 0.38860 0.39460 Eigenvalues --- 0.39775 0.39979 0.40646 0.40828 0.41409 Eigenvalues --- 0.41594 0.42052 0.43267 0.43584 0.43644 Eigenvalues --- 0.43832 0.43912 0.44132 0.44306 0.44660 Eigenvalues --- 0.44752 0.45281 0.46060 0.48396 0.49371 Eigenvalues --- 0.49904 0.50433 0.51016 0.51217 0.51241 Eigenvalues --- 0.51381 0.51553 0.51948 0.52163 0.53329 Eigenvalues --- 0.54790 0.55283 0.55826 0.57054 0.59828 Eigenvalues --- 0.60946 0.61041 0.61280 0.63361 0.64661 Eigenvalues --- 0.66377 0.72289 0.76889 0.78586 0.84649 Eigenvalues --- 0.92877 0.94274 0.96175 0.96527 0.98886 Eigenvalues --- 0.99379 1.00463 1.32105 2.41522 175.91022 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.889 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.43823 -0.43823 Cosine: 0.889 > 0.500 Length: 1.125 GDIIS step was calculated using 2 of the last 38 vectors. Iteration 1 RMS(Cart)= 0.08782073 RMS(Int)= 0.00151160 Iteration 2 RMS(Cart)= 0.00403575 RMS(Int)= 0.00029455 Iteration 3 RMS(Cart)= 0.00000579 RMS(Int)= 0.00029454 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029454 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63206 0.00099 -0.00016 0.00150 0.00132 2.63338 R2 2.61603 -0.00100 -0.00029 -0.00255 -0.00284 2.61319 R3 2.04915 -0.00058 0.00027 -0.00065 -0.00038 2.04877 R4 2.64617 0.00062 0.00016 0.00154 0.00169 2.64786 R5 2.04853 -0.00002 -0.00030 -0.00076 -0.00107 2.04746 R6 2.56130 -0.00106 0.00039 -0.00112 -0.00071 2.56058 R7 2.04853 -0.00032 -0.00040 -0.00039 -0.00079 2.04774 R8 2.61670 -0.00017 0.00036 -0.00026 0.00011 2.61681 R9 2.56426 0.00053 0.00098 0.00145 0.00244 2.56670 R10 2.04359 0.00023 0.00003 0.00020 0.00023 2.04382 R11 2.53744 0.00093 -0.00012 0.00084 0.00072 2.53815 R12 2.52765 0.00009 0.00030 0.00094 0.00123 2.52888 R13 2.05433 -0.00022 -0.00028 -0.00048 -0.00076 2.05356 R14 2.47605 0.00009 0.00033 0.00150 0.00184 2.47789 R15 2.61720 -0.00045 -0.00053 -0.00183 -0.00236 2.61484 R16 2.04549 -0.00016 0.00002 -0.00035 -0.00033 2.04516 R17 2.86354 0.00180 0.00031 0.00362 0.00393 2.86747 R18 2.75585 0.00292 0.00106 0.00101 0.00207 2.75792 R19 2.06420 -0.00019 0.00001 -0.00027 -0.00026 2.06394 R20 2.06460 -0.00001 -0.00038 -0.00063 -0.00101 2.06358 R21 2.85960 -0.00170 -0.00027 0.00102 0.00076 2.86035 R22 2.73127 0.00103 0.00044 0.00177 0.00221 2.73348 R23 2.06395 -0.00015 -0.00006 -0.00011 -0.00016 2.06379 R24 2.06703 0.00013 0.00002 0.00015 0.00016 2.06719 R25 2.87153 0.00029 0.00028 0.00151 0.00179 2.87332 R26 2.66493 -0.00082 -0.00015 -0.00067 -0.00083 2.66410 R27 2.64382 0.00045 0.00036 0.00066 0.00101 2.64483 R28 2.62380 -0.00063 0.00050 0.00010 0.00060 2.62440 R29 2.59515 0.00100 0.00268 0.00604 0.00871 2.60386 R30 2.52662 0.00154 -0.00159 -0.00019 -0.00178 2.52483 R31 2.52071 0.00016 -0.00084 0.00024 -0.00059 2.52012 R32 2.62286 -0.00120 0.00058 -0.00088 -0.00030 2.62256 R33 2.89845 0.00002 0.00022 0.00016 0.00040 2.89885 R34 2.69143 0.00277 -0.00044 0.00124 0.00081 2.69224 R35 2.07746 -0.00003 0.00024 -0.00012 0.00012 2.07758 R36 2.93259 -0.00137 -0.00084 -0.00445 -0.00529 2.92730 R37 2.71334 -0.00185 0.00026 -0.00488 -0.00461 2.70873 R38 2.07939 -0.00029 0.00031 0.00025 0.00055 2.07994 R39 2.93069 -0.00232 0.00012 0.00223 0.00234 2.93303 R40 2.67963 0.00015 0.00047 -0.00004 0.00043 2.68006 R41 2.07673 0.00015 0.00001 0.00050 0.00051 2.07724 R42 2.98788 0.00092 -0.00052 0.00179 0.00126 2.98913 R43 2.65858 0.00146 0.00179 0.00408 0.00587 2.66445 R44 2.06480 0.00056 0.00015 0.00173 0.00188 2.06669 R45 2.92951 -0.00236 0.00046 0.00003 0.00047 2.92998 R46 2.66333 -0.00020 -0.00002 -0.00188 -0.00190 2.66143 R47 2.07740 0.00010 0.00010 0.00033 0.00043 2.07783 R48 2.90168 0.00048 0.00059 0.00027 0.00085 2.90253 R49 2.65349 -0.00100 -0.00206 -0.00577 -0.00783 2.64566 R50 2.07832 -0.00002 0.00038 0.00018 0.00056 2.07889 R51 2.73499 -0.00028 -0.00076 0.00045 -0.00031 2.73467 R52 2.70904 0.00410 -0.00063 0.00008 -0.00055 2.70848 R53 2.06616 0.00004 0.00014 0.00022 0.00036 2.06652 R54 2.81117 -0.00082 -0.00124 -0.00538 -0.00662 2.80455 R55 2.64496 -0.00204 0.00215 0.00281 0.00497 2.64993 R56 2.07710 -0.00027 -0.00014 -0.00074 -0.00088 2.07621 R57 2.56499 -0.00207 -0.00221 -0.00541 -0.00762 2.55738 R58 2.30797 0.00125 0.00058 0.00229 0.00287 2.31084 R59 1.91470 0.00030 0.00028 0.00141 0.00169 1.91639 R60 1.91298 0.00029 0.00014 0.00122 0.00137 1.91434 R61 1.91192 -0.00018 -0.00032 -0.00050 -0.00083 1.91110 R62 1.90959 0.00039 0.00012 0.00109 0.00122 1.91081 R63 1.83257 0.00032 0.00032 0.00078 0.00110 1.83368 R64 1.83862 -0.00033 -0.00025 -0.00088 -0.00113 1.83749 R65 1.84326 -0.00013 -0.00032 -0.00055 -0.00087 1.84239 R66 1.84367 0.00033 0.00040 0.00164 0.00204 1.84571 R67 3.03960 0.00065 -0.00043 -0.00036 -0.00079 3.03881 R68 1.84115 -0.00007 -0.00006 0.00012 0.00006 1.84121 R69 3.02436 0.00002 0.00044 0.00032 0.00077 3.02513 R70 1.83852 -0.00018 -0.00007 -0.00017 -0.00024 1.83828 R71 2.78789 0.00112 0.00066 0.00175 0.00241 2.79030 R72 2.79139 -0.00039 -0.00011 -0.00044 -0.00056 2.79083 R73 3.01009 0.00181 0.00202 0.00391 0.00594 3.01603 R74 3.03630 0.00103 -0.00017 -0.00094 -0.00111 3.03519 R75 3.09464 -0.00272 -0.00435 -0.01256 -0.01690 3.07774 R76 3.08547 0.00182 -0.00090 -0.00212 -0.00302 3.08246 A1 2.08537 0.00001 0.00024 0.00007 0.00031 2.08568 A2 2.11134 0.00031 -0.00158 0.00050 -0.00108 2.11026 A3 2.08646 -0.00032 0.00136 -0.00058 0.00078 2.08724 A4 2.09589 -0.00022 0.00008 0.00007 0.00012 2.09601 A5 2.12334 -0.00000 -0.00106 -0.00198 -0.00305 2.12029 A6 2.06367 0.00022 0.00095 0.00170 0.00264 2.06631 A7 2.08812 0.00022 0.00003 -0.00022 -0.00016 2.08796 A8 2.16089 -0.00011 -0.00046 -0.00009 -0.00056 2.16033 A9 2.03391 -0.00010 0.00054 0.00020 0.00072 2.03462 A10 2.10366 -0.00016 -0.00013 -0.00131 -0.00143 2.10223 A11 2.18768 -0.00010 0.00211 0.00146 0.00353 2.19121 A12 1.99164 0.00029 -0.00200 0.00014 -0.00191 1.98972 A13 2.24388 -0.00126 -0.00099 -0.00554 -0.00654 2.23734 A14 2.01262 0.00091 0.00062 0.00426 0.00488 2.01749 A15 2.02658 0.00035 0.00033 0.00131 0.00163 2.02821 A16 1.99106 0.00062 0.00009 0.00154 0.00159 1.99266 A17 2.17612 -0.00017 0.00045 0.00053 0.00097 2.17709 A18 2.11595 -0.00045 -0.00056 -0.00200 -0.00256 2.11338 A19 1.88131 0.01381 0.00073 -0.00479 -0.00406 1.87725 A20 1.92587 -0.00437 -0.00082 0.00664 0.00581 1.93168 A21 1.93752 -0.00123 -0.00082 0.00033 -0.00049 1.93703 A22 1.88254 -0.00797 0.00154 -0.00643 -0.00488 1.87766 A23 1.91179 -0.00143 0.00025 0.00291 0.00316 1.91495 A24 1.92346 0.00125 -0.00076 0.00101 0.00025 1.92371 A25 1.93946 0.00088 -0.00129 -0.00668 -0.00797 1.93149 A26 1.93592 -0.00570 -0.00062 0.00251 0.00188 1.93779 A27 1.90719 0.00539 0.00106 0.00183 0.00289 1.91009 A28 1.83510 0.00138 -0.00034 -0.00066 -0.00101 1.83409 A29 1.93415 -0.00216 0.00065 0.00279 0.00345 1.93760 A30 1.91122 -0.00011 0.00049 0.00021 0.00070 1.91192 A31 2.06600 -0.00024 -0.00002 -0.00041 -0.00045 2.06556 A32 2.03961 0.00097 -0.00169 0.00146 -0.00026 2.03935 A33 2.17719 -0.00072 0.00169 -0.00069 0.00097 2.17815 A34 2.01930 -0.00014 -0.00045 -0.00231 -0.00276 2.01654 A35 2.32205 0.00009 0.00002 0.00349 0.00353 2.32559 A36 1.94163 0.00005 0.00045 -0.00099 -0.00062 1.94101 A37 2.13233 0.00025 -0.00099 0.00067 -0.00033 2.13200 A38 2.07898 -0.00041 -0.00018 0.00058 0.00037 2.07936 A39 2.07099 0.00017 0.00101 -0.00133 -0.00033 2.07066 A40 2.21175 0.00060 0.00045 0.00111 0.00156 2.21331 A41 1.83247 0.00020 -0.00065 0.00136 0.00062 1.83309 A42 2.23886 -0.00078 0.00016 -0.00227 -0.00210 2.23675 A43 2.00168 -0.00407 -0.00179 0.00263 0.00076 2.00244 A44 1.90515 0.00382 -0.00399 -0.00685 -0.01085 1.89430 A45 1.90931 0.00061 0.00325 0.00548 0.00875 1.91806 A46 1.82123 -0.00065 -0.00066 -0.00499 -0.00569 1.81554 A47 1.89703 -0.00031 0.00104 0.00001 0.00103 1.89805 A48 1.92772 0.00065 0.00213 0.00339 0.00554 1.93326 A49 2.03538 0.00361 -0.00096 0.00573 0.00481 2.04019 A50 1.91170 -0.00617 0.00027 -0.00326 -0.00298 1.90872 A51 1.89651 0.00210 0.00003 0.00035 0.00037 1.89688 A52 1.80032 0.00038 0.00295 0.00304 0.00592 1.80624 A53 1.91200 -0.00234 -0.00133 -0.00357 -0.00490 1.90710 A54 1.90335 0.00228 -0.00089 -0.00275 -0.00363 1.89973 A55 1.76401 0.00105 0.00166 0.00101 0.00267 1.76668 A56 1.92133 -0.00050 0.00055 0.00061 0.00113 1.92246 A57 1.92198 0.00011 -0.00086 -0.00094 -0.00179 1.92018 A58 1.96935 -0.00147 0.00121 0.00085 0.00206 1.97141 A59 1.93332 0.00098 -0.00089 0.00133 0.00043 1.93375 A60 1.94590 -0.00006 -0.00140 -0.00253 -0.00393 1.94197 A61 1.79084 0.00039 0.00209 -0.00006 0.00181 1.79264 A62 2.03216 -0.00175 -0.00226 -0.01213 -0.01442 2.01774 A63 1.93689 0.00008 -0.00036 0.00179 0.00150 1.93839 A64 1.96202 0.00191 -0.00285 -0.00773 -0.01062 1.95139 A65 1.91194 -0.00216 -0.00143 0.00024 -0.00114 1.91080 A66 1.83077 0.00135 0.00452 0.01752 0.02208 1.85285 A67 1.80404 0.00044 -0.00105 -0.00110 -0.00220 1.80184 A68 1.90739 0.00013 0.00156 0.00560 0.00718 1.91457 A69 1.97381 -0.00005 -0.00148 -0.00204 -0.00353 1.97028 A70 1.87679 -0.00033 0.00064 -0.00280 -0.00214 1.87465 A71 1.94854 -0.00039 0.00022 -0.00074 -0.00053 1.94802 A72 1.94593 0.00019 0.00017 0.00098 0.00114 1.94707 A73 1.76729 -0.00097 0.00001 -0.00284 -0.00293 1.76436 A74 1.97912 0.00197 -0.00237 -0.00134 -0.00372 1.97539 A75 1.90963 -0.00157 -0.00243 -0.00445 -0.00691 1.90272 A76 1.92335 0.00101 0.00610 0.01341 0.01955 1.94290 A77 1.92030 -0.00008 -0.00038 -0.00242 -0.00283 1.91747 A78 1.95526 -0.00042 -0.00075 -0.00237 -0.00323 1.95203 A79 2.01753 -0.00591 0.00098 0.00465 0.00563 2.02316 A80 1.85952 0.00071 0.00103 -0.00094 0.00006 1.85959 A81 1.90664 0.00020 -0.00011 -0.00373 -0.00384 1.90280 A82 1.89680 0.00342 -0.00520 0.00081 -0.00436 1.89245 A83 1.84882 0.00180 0.00255 -0.00010 0.00245 1.85127 A84 1.93537 -0.00016 0.00073 -0.00079 -0.00006 1.93531 A85 2.04586 -0.00084 0.00013 0.00571 0.00586 2.05172 A86 1.82166 0.00091 0.00002 -0.00285 -0.00290 1.81877 A87 1.91840 -0.00027 -0.00187 -0.00182 -0.00373 1.91467 A88 1.88033 -0.00252 -0.00265 -0.00379 -0.00639 1.87394 A89 1.85499 0.00287 0.00432 0.00338 0.00768 1.86267 A90 1.94345 -0.00032 -0.00014 -0.00101 -0.00114 1.94230 A91 2.06009 -0.00089 0.00146 -0.00061 0.00077 2.06086 A92 2.06681 0.00114 -0.00203 0.00213 0.00002 2.06682 A93 2.15591 -0.00023 0.00051 -0.00084 -0.00042 2.15549 A94 1.99987 -0.00061 -0.00333 -0.01273 -0.01660 1.98327 A95 2.01922 0.00026 -0.00341 -0.00710 -0.01105 2.00817 A96 2.01145 -0.00016 -0.00336 -0.01045 -0.01457 1.99687 A97 2.02282 0.00022 -0.00007 0.00161 -0.00179 2.02104 A98 2.20308 -0.00003 0.00578 0.00927 0.01172 2.21480 A99 2.05032 -0.00005 -0.00040 0.00067 -0.00306 2.04726 A100 2.06628 0.00088 0.00108 0.00384 0.00490 2.07118 A101 1.94489 0.00035 -0.00004 0.00262 0.00257 1.94746 A102 1.81379 -0.00060 -0.00031 -0.00101 -0.00136 1.81242 A103 1.84574 -0.00029 0.00062 -0.00120 -0.00063 1.84511 A104 2.25057 -0.00165 -0.00098 0.00119 0.00022 2.25079 A105 2.18507 0.00202 0.00051 0.00033 0.00084 2.18591 A106 2.12647 0.00035 -0.00021 0.00165 0.00139 2.12785 A107 2.10953 -0.00053 0.00035 -0.00438 -0.00417 2.10536 A108 2.04201 0.00039 0.00071 0.00421 0.00479 2.04681 A109 1.90725 -0.00004 -0.00100 -0.00174 -0.00274 1.90451 A110 1.90295 0.00145 0.00494 0.00776 0.01271 1.91566 A111 1.85984 -0.00028 0.00081 -0.00010 0.00071 1.86055 A112 1.87168 -0.00106 -0.00127 -0.00675 -0.00802 1.86366 A113 1.97799 0.00053 0.00031 0.00729 0.00761 1.98559 A114 1.93958 0.00006 0.00002 0.00030 0.00032 1.93990 A115 1.91215 -0.00232 -0.00010 0.00031 0.00017 1.91232 A116 1.80010 0.00121 0.00267 -0.00264 -0.00010 1.80000 A117 2.06176 0.02304 -0.00087 0.01356 0.01269 2.07445 A118 2.10279 0.00151 -0.00310 -0.00344 -0.00654 2.09625 A119 2.26406 0.01417 0.00738 0.02004 0.02742 2.29148 A120 1.97635 -0.00133 -0.00246 -0.00574 -0.00820 1.96815 A121 1.79604 0.00041 0.00433 -0.00065 0.00368 1.79972 A122 1.80663 0.00713 0.00086 0.00122 0.00207 1.80871 A123 2.06188 0.00511 -0.00217 0.00101 -0.00115 2.06073 A124 2.00742 0.00139 -0.00033 0.00738 0.00706 2.01448 A125 1.78338 -0.01314 0.00073 -0.00363 -0.00291 1.78047 A126 2.03501 0.00029 0.00126 0.00136 0.00263 2.03764 A127 1.83255 -0.00990 -0.00034 -0.00051 -0.00085 1.83171 A128 1.71871 -0.00167 0.00192 0.00281 0.00473 1.72344 A129 2.01939 0.00359 0.00077 0.00268 0.00343 2.02282 A130 2.03629 -0.00395 -0.00207 -0.00292 -0.00500 2.03129 A131 1.77959 0.01157 -0.00163 -0.00390 -0.00554 1.77405 D1 -0.01920 -0.00054 -0.00282 -0.00869 -0.01150 -0.03070 D2 -3.13496 -0.00055 -0.00115 0.00077 -0.00039 -3.13535 D3 3.11673 -0.00004 0.00006 -0.00968 -0.00962 3.10710 D4 0.00097 -0.00005 0.00174 -0.00022 0.00149 0.00246 D5 -0.00107 0.00021 -0.00043 0.00736 0.00691 0.00584 D6 3.11468 0.00092 0.00397 0.00260 0.00655 3.12123 D7 -3.13708 -0.00030 -0.00325 0.00833 0.00506 -3.13201 D8 -0.02133 0.00042 0.00115 0.00357 0.00470 -0.01663 D9 0.00729 0.00018 0.00485 0.00459 0.00944 0.01672 D10 -3.10604 -0.00057 0.00568 -0.00849 -0.00281 -3.10885 D11 3.12392 0.00019 0.00320 -0.00460 -0.00142 3.12250 D12 0.01059 -0.00056 0.00404 -0.01768 -0.01366 -0.00307 D13 0.03434 0.00052 0.00161 -0.00194 -0.00033 0.03401 D14 3.06346 0.00288 0.01007 0.01434 0.02436 3.08782 D15 -3.08325 -0.00014 -0.00246 0.00249 0.00003 -3.08322 D16 -0.05413 0.00222 0.00600 0.01877 0.02472 -0.02942 D17 0.02515 0.00050 -0.00373 0.00077 -0.00297 0.02218 D18 3.13605 0.00135 -0.00469 0.01501 0.01031 -3.13682 D19 -3.09340 -0.00099 -0.00246 -0.01536 -0.01786 -3.11126 D20 0.01750 -0.00014 -0.00343 -0.00112 -0.00457 0.01293 D21 -0.04685 -0.00088 0.00052 -0.00218 -0.00164 -0.04849 D22 -3.08011 -0.00310 -0.00760 -0.01734 -0.02499 -3.10510 D23 3.07415 0.00044 -0.00056 0.01225 0.01169 3.08584 D24 0.04089 -0.00178 -0.00869 -0.00291 -0.01167 0.02922 D25 -0.04947 0.00050 -0.00591 0.01522 0.00930 -0.04017 D26 3.10903 0.00041 -0.00081 0.01236 0.01155 3.12058 D27 0.02833 -0.00009 0.00284 -0.00778 -0.00493 0.02340 D28 -3.13028 0.00000 -0.00229 -0.00488 -0.00716 -3.13745 D29 0.00461 -0.00038 -0.00148 -0.00585 -0.00734 -0.00273 D30 -3.12578 -0.00106 0.00542 -0.01268 -0.00725 -3.13303 D31 -0.01095 -0.00043 0.00617 -0.01080 -0.00462 -0.01557 D32 -3.08975 -0.00190 0.00359 -0.01620 -0.01259 -3.10234 D33 3.11987 0.00022 -0.00047 -0.00422 -0.00469 3.11519 D34 0.04108 -0.00125 -0.00305 -0.00961 -0.01266 0.02842 D35 3.02435 0.00642 -0.01089 0.02613 0.01525 3.03960 D36 0.98853 0.00712 -0.00614 0.03551 0.02934 1.01787 D37 -1.12261 0.00359 -0.00830 0.03221 0.02393 -1.09868 D38 -1.20718 0.00249 -0.00907 0.01928 0.01021 -1.19697 D39 3.04018 0.00320 -0.00432 0.02866 0.02430 3.06449 D40 0.92904 -0.00034 -0.00648 0.02536 0.01889 0.94793 D41 0.93053 0.00021 -0.01117 0.02538 0.01423 0.94476 D42 -1.10529 0.00092 -0.00642 0.03477 0.02832 -1.07697 D43 3.06676 -0.00261 -0.00858 0.03147 0.02291 3.08966 D44 -2.08524 -0.00487 -0.00313 0.01898 0.01585 -2.06939 D45 2.11848 -0.00289 -0.00339 0.01725 0.01385 2.13232 D46 0.02476 0.00117 -0.00354 0.01818 0.01464 0.03940 D47 -3.13678 -0.00054 0.00187 -0.01819 -0.01634 3.13006 D48 1.11129 0.00118 -0.00152 -0.02343 -0.02493 1.08637 D49 -0.96636 0.00077 -0.00063 -0.01840 -0.01903 -0.98539 D50 1.11166 0.00075 0.00348 -0.01479 -0.01134 1.10032 D51 -0.92346 0.00248 0.00009 -0.02003 -0.01992 -0.94338 D52 -3.00111 0.00207 0.00098 -0.01500 -0.01402 -3.01513 D53 -0.99706 0.00099 0.00256 -0.01785 -0.01531 -1.01236 D54 -3.03217 0.00272 -0.00083 -0.02308 -0.02389 -3.05606 D55 1.17336 0.00231 0.00007 -0.01806 -0.01799 1.15537 D56 1.34894 0.01338 0.00959 0.01594 0.02552 1.37446 D57 -2.83857 0.00785 0.00795 0.01497 0.02292 -2.81565 D58 -0.77513 0.00741 0.00867 0.01626 0.02493 -0.75019 D59 3.07080 0.00006 -0.02410 -0.04450 -0.06859 3.00221 D60 -0.04210 -0.00071 -0.02192 -0.07008 -0.09199 -0.13410 D61 -0.04053 -0.00076 -0.02317 -0.05851 -0.08169 -0.12222 D62 3.12976 -0.00153 -0.02099 -0.08410 -0.10509 3.02466 D63 3.11590 0.00069 -0.00786 0.00897 0.00110 3.11700 D64 0.02018 0.00031 -0.00316 0.01112 0.00795 0.02812 D65 -0.04999 0.00039 -0.00649 0.02018 0.01370 -0.03628 D66 3.13747 0.00000 -0.00179 0.02233 0.02055 -3.12516 D67 -0.04358 0.00011 0.00023 -0.00429 -0.00407 -0.04765 D68 3.11249 -0.00158 0.00862 -0.01848 -0.00988 3.10260 D69 3.11706 0.00035 -0.00085 -0.01315 -0.01398 3.10308 D70 -0.01006 -0.00134 0.00755 -0.02734 -0.01980 -0.02985 D71 -3.11450 0.00137 -0.00519 0.00991 0.00467 -3.10983 D72 0.00360 0.00107 -0.00387 0.02073 0.01684 0.02045 D73 2.83936 -0.00008 0.00681 0.00826 0.01532 2.85467 D74 0.43458 0.00059 0.02092 0.04956 0.07023 0.50481 D75 -0.34790 0.00028 0.00211 0.00617 0.00852 -0.33938 D76 -2.75268 0.00096 0.01622 0.04746 0.06344 -2.68924 D77 0.02032 -0.00057 0.00566 -0.01585 -0.01021 0.01012 D78 -3.07703 -0.00094 0.01024 -0.01383 -0.00360 -3.08063 D79 0.02064 -0.00024 0.00006 0.00217 0.00225 0.02289 D80 -3.13876 0.00185 -0.01027 0.01967 0.00942 -3.12934 D81 0.01202 0.00103 -0.00789 0.02224 0.01434 0.02636 D82 3.09386 0.00226 -0.00552 0.02741 0.02190 3.11576 D83 -3.11479 -0.00071 0.00068 0.00771 0.00838 -3.10641 D84 -0.03296 0.00052 0.00306 0.01288 0.01594 -0.01702 D85 -2.76228 -0.00327 0.00745 0.00433 0.01179 -2.75049 D86 1.43505 -0.00192 0.00495 0.00256 0.00751 1.44256 D87 -0.71739 -0.00158 0.00693 0.00598 0.01292 -0.70448 D88 -0.67894 -0.00125 0.00107 -0.00599 -0.00490 -0.68384 D89 -2.76480 0.00010 -0.00143 -0.00776 -0.00918 -2.77398 D90 1.36595 0.00044 0.00055 -0.00434 -0.00377 1.36217 D91 1.37805 -0.00098 0.00366 -0.00466 -0.00097 1.37708 D92 -0.70780 0.00037 0.00117 -0.00643 -0.00526 -0.71306 D93 -2.86025 0.00071 0.00315 -0.00300 0.00015 -2.86010 D94 2.73972 -0.00301 -0.00351 0.00851 0.00504 2.74476 D95 0.59222 0.00016 0.00115 0.01192 0.01304 0.60526 D96 -1.44359 0.00057 -0.00070 0.01303 0.01235 -1.43124 D97 -2.53970 0.00573 0.01096 0.00564 0.01661 -2.52309 D98 1.59325 0.00407 0.01436 0.02264 0.03698 1.63023 D99 -0.49888 0.00348 0.01027 0.00668 0.01694 -0.48194 D100 -0.44399 0.00031 0.01286 0.00695 0.01986 -0.42413 D101 -2.59423 -0.00135 0.01626 0.02395 0.04023 -2.55400 D102 1.59683 -0.00195 0.01217 0.00799 0.02019 1.61702 D103 1.58098 0.00210 0.01278 0.00379 0.01658 1.59756 D104 -0.56925 0.00044 0.01618 0.02079 0.03694 -0.53231 D105 -2.66138 -0.00015 0.01209 0.00483 0.01691 -2.64447 D106 3.01021 0.00014 -0.01012 0.00703 -0.00310 3.00710 D107 0.83157 -0.00110 -0.01087 0.00015 -0.01075 0.82082 D108 -1.19956 0.00041 -0.01044 0.00390 -0.00654 -1.20610 D109 0.51742 0.00107 -0.00320 -0.00037 -0.00356 0.51385 D110 -1.47710 0.00117 -0.00406 0.00102 -0.00304 -1.48014 D111 2.62735 0.00086 -0.00440 -0.00306 -0.00746 2.61989 D112 2.56852 0.00044 -0.00108 0.00129 0.00022 2.56875 D113 0.57400 0.00054 -0.00195 0.00269 0.00075 0.57475 D114 -1.60472 0.00023 -0.00229 -0.00139 -0.00367 -1.60840 D115 -1.51914 -0.00001 -0.00272 -0.00037 -0.00308 -1.52222 D116 2.76953 0.00010 -0.00359 0.00102 -0.00256 2.76696 D117 0.59080 -0.00022 -0.00393 -0.00305 -0.00698 0.58381 D118 -2.73210 0.00016 -0.00576 -0.01107 -0.01682 -2.74892 D119 1.59504 0.00001 -0.00879 -0.01315 -0.02195 1.57309 D120 -0.59369 -0.00009 -0.00743 -0.01358 -0.02100 -0.61469 D121 -0.05727 0.00100 -0.01040 -0.01216 -0.02258 -0.07985 D122 -2.11705 -0.00052 -0.01654 -0.02570 -0.04222 -2.15927 D123 1.96951 -0.00019 -0.01180 -0.01805 -0.02987 1.93964 D124 2.13928 0.00021 -0.01342 -0.03148 -0.04490 2.09437 D125 0.07950 -0.00131 -0.01955 -0.04502 -0.06455 0.01495 D126 -2.11712 -0.00098 -0.01481 -0.03738 -0.05220 -2.16932 D127 -2.11583 0.00165 -0.01045 -0.01429 -0.02473 -2.14057 D128 2.10757 0.00013 -0.01658 -0.02783 -0.04438 2.06320 D129 -0.08905 0.00046 -0.01184 -0.02018 -0.03203 -0.12108 D130 0.66910 0.00036 -0.01309 -0.04809 -0.06112 0.60798 D131 -1.38956 -0.00038 -0.01197 -0.03311 -0.04514 -1.43471 D132 2.81737 0.00038 -0.01154 -0.04013 -0.05167 2.76570 D133 1.91523 0.00109 -0.00102 0.01145 0.01042 1.92565 D134 -0.19393 -0.00006 0.00423 0.00816 0.01237 -0.18155 D135 -2.28559 -0.00039 0.00284 0.01166 0.01448 -2.27111 D136 -2.35150 0.00130 0.00052 0.01609 0.01661 -2.33489 D137 1.82253 0.00016 0.00577 0.01280 0.01856 1.84109 D138 -0.26914 -0.00017 0.00438 0.01630 0.02067 -0.24846 D139 -0.21175 0.00108 0.00130 0.01496 0.01626 -0.19549 D140 -2.32091 -0.00007 0.00655 0.01167 0.01821 -2.30269 D141 1.87061 -0.00040 0.00516 0.01516 0.02033 1.89094 D142 -0.60679 0.00036 0.00849 0.02382 0.03229 -0.57450 D143 -2.55374 -0.00005 0.00865 0.02383 0.03250 -2.52125 D144 1.58809 0.00054 0.00785 0.02602 0.03387 1.62196 D145 2.63774 -0.00493 0.00091 0.00837 0.00926 2.64700 D146 0.56009 -0.00192 0.00418 0.01194 0.01608 0.57618 D147 -1.52579 -0.00191 0.00527 0.01564 0.02088 -1.50490 D148 -1.54569 -0.00273 0.00087 0.01126 0.01213 -1.53356 D149 2.65985 0.00028 0.00414 0.01483 0.01896 2.67881 D150 0.57397 0.00028 0.00523 0.01853 0.02376 0.59772 D151 0.61884 -0.00263 0.00382 0.01581 0.01964 0.63848 D152 -1.45881 0.00038 0.00708 0.01938 0.02647 -1.43235 D153 2.73849 0.00039 0.00818 0.02308 0.03127 2.76976 D154 -0.55830 0.00063 0.01809 0.08855 0.10660 -0.45170 D155 -2.52521 0.00006 0.01564 0.08448 0.10018 -2.42504 D156 1.61380 -0.00027 0.01231 0.07961 0.09192 1.70572 D157 -1.01646 -0.00116 -0.00241 -0.00041 -0.00279 -1.01925 D158 2.19911 -0.00278 -0.00544 -0.00672 -0.01214 2.18697 D159 1.07242 -0.00162 -0.00431 0.00207 -0.00224 1.07018 D160 -1.99520 -0.00323 -0.00733 -0.00424 -0.01159 -2.00679 D161 -3.13030 0.00095 -0.00473 0.00151 -0.00322 -3.13352 D162 0.08527 -0.00067 -0.00775 -0.00480 -0.01257 0.07270 D163 -0.24562 -0.00031 -0.00359 -0.01301 -0.01661 -0.26223 D164 -2.43042 0.00438 -0.00229 -0.01856 -0.02087 -2.45129 D165 1.82735 0.00027 -0.00272 -0.01849 -0.02123 1.80613 D166 0.52684 0.00047 -0.00130 0.03551 0.03425 0.56109 D167 -2.72197 0.00273 0.00670 0.05091 0.05764 -2.66433 D168 2.57291 -0.00076 -0.00317 0.03259 0.02941 2.60232 D169 -0.67590 0.00150 0.00483 0.04799 0.05280 -0.62310 D170 -1.62551 -0.00091 -0.00239 0.03125 0.02883 -1.59667 D171 1.40887 0.00135 0.00561 0.04664 0.05222 1.46110 D172 -0.88677 0.00163 0.00416 -0.00742 -0.00322 -0.88999 D173 -3.07347 0.00346 0.00543 -0.01049 -0.00505 -3.07852 D174 1.18211 0.00167 0.00187 -0.01176 -0.00989 1.17222 D175 3.11880 0.00030 0.01673 0.03181 0.04852 -3.11586 D176 0.10761 -0.00104 -0.02021 -0.07600 -0.09618 0.01142 D177 -0.05306 0.00114 0.01438 0.05885 0.07321 0.02015 D178 -3.06426 -0.00021 -0.02255 -0.04896 -0.07149 -3.13575 D179 2.84076 0.00055 0.00384 0.01200 0.01584 2.85660 D180 0.59497 -0.00534 0.00495 0.01486 0.01982 0.61478 D181 -1.25720 0.00644 0.00256 0.01858 0.02113 -1.23608 D182 0.00768 0.00054 -0.00232 -0.00795 -0.01028 -0.00261 D183 -2.25278 0.00407 -0.00403 -0.01217 -0.01620 -2.26898 D184 2.19983 -0.00542 -0.00284 -0.00881 -0.01164 2.18819 D185 2.59148 0.00408 -0.01268 -0.06038 -0.07307 2.51841 D186 0.40007 0.00211 -0.01158 -0.05297 -0.06455 0.33552 D187 -1.82178 0.00780 -0.01028 -0.06038 -0.07066 -1.89244 D188 2.03973 0.00095 0.00094 -0.00994 -0.00900 2.03074 D189 -0.22994 0.00631 -0.00104 -0.01336 -0.01440 -0.24434 D190 -2.45830 0.00014 0.00239 -0.00833 -0.00593 -2.46423 D191 -1.84788 0.00186 -0.00143 -0.00957 -0.01100 -1.85888 D192 0.31720 0.00620 -0.00410 -0.01145 -0.01555 0.30165 D193 2.57356 0.00344 -0.00654 -0.00809 -0.01463 2.55892 D194 2.78915 0.00885 -0.00043 -0.00081 -0.00124 2.78792 D195 -1.30278 0.00586 0.00142 0.00133 0.00273 -1.30005 D196 0.91470 0.01708 -0.00023 -0.00016 -0.00037 0.91433 Item Value Threshold Converged? Maximum Force 0.023037 0.002500 NO RMS Force 0.002908 0.001667 NO Maximum Displacement 0.504870 0.010000 NO RMS Displacement 0.088868 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H28N7O14P2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.130771 -4.299031 -0.318182 2 6 0 1.709130 -3.599340 0.739099 3 6 0 -0.094490 -3.892910 -0.814211 4 6 0 -0.148663 -2.092038 0.728771 5 6 0 5.594598 -0.788717 1.490073 6 6 0 2.774176 0.107556 -1.704904 7 6 0 -0.310723 3.499370 -0.650559 8 6 0 -4.943398 -0.945962 0.676862 9 6 0 1.068875 -2.471079 1.268654 10 6 0 4.070620 -1.212421 -0.657798 11 6 0 4.878892 -2.247158 -0.144471 12 6 0 4.168782 0.015740 0.006140 13 6 0 1.197542 3.618209 -0.534291 14 6 0 -3.966710 -1.396009 -0.388328 15 6 0 1.933464 3.779881 -1.870498 16 6 0 -4.350423 -2.656137 -1.203451 17 6 0 3.356377 3.288038 -1.493131 18 6 0 -2.951782 -3.355161 -1.442619 19 6 0 3.088738 2.259461 -0.364245 20 6 0 -1.995858 -2.320598 -0.830208 21 6 0 1.786179 -1.738173 2.391256 22 7 0 4.867977 -3.518430 -0.675859 23 7 0 1.275424 -0.556608 2.808951 24 7 0 5.637845 -2.008210 0.928849 25 7 0 4.900575 0.282722 1.088575 26 7 0 3.178115 -1.139837 -1.719333 27 7 0 3.336776 0.873686 -0.699326 28 7 0 -0.713698 -2.816858 -0.271324 29 8 0 1.908197 5.137153 -2.281036 30 8 0 -5.029301 -2.414602 -2.415389 31 8 0 4.091787 4.349274 -0.930591 32 8 0 -2.668149 -3.571552 -2.796425 33 8 0 -1.189185 1.436502 2.417708 34 8 0 -5.540595 2.505736 1.645686 35 8 0 2.794623 -2.242593 2.864491 36 8 0 -1.423316 0.750502 -0.047734 37 8 0 -4.909352 1.680339 -0.760984 38 8 0 1.708418 2.398498 -0.004190 39 8 0 -2.725831 -1.762030 0.228819 40 8 0 -0.833830 3.213431 0.681555 41 8 0 -4.446736 0.227159 1.362037 42 8 0 -3.154794 2.361872 1.093708 43 15 0 -1.619606 1.845440 0.923254 44 15 0 -4.574219 1.674445 0.677322 45 1 0 1.629797 -5.154663 -0.758941 46 1 0 2.670302 -3.886006 1.148831 47 1 0 -0.597784 -4.374084 -1.644506 48 1 0 -0.728281 -1.229584 1.028683 49 1 0 6.215741 -0.655403 2.371732 50 1 0 2.057377 0.531692 -2.395974 51 1 0 -0.747705 4.444293 -0.980778 52 1 0 -0.587988 2.695477 -1.335649 53 1 0 -5.051987 -1.704788 1.454739 54 1 0 -5.917090 -0.749775 0.218526 55 1 0 1.457035 4.465211 0.116823 56 1 0 -3.786863 -0.557771 -1.078591 57 1 0 1.482861 3.125200 -2.629875 58 1 0 -4.995034 -3.320039 -0.620556 59 1 0 3.889343 2.831085 -2.339376 60 1 0 -2.913746 -4.288859 -0.862121 61 1 0 3.738136 2.486242 0.485882 62 1 0 -1.740183 -1.561670 -1.582381 63 1 0 5.664869 -4.081442 -0.399453 64 1 0 4.641140 -3.569413 -1.661845 65 1 0 1.792434 -0.087775 3.540826 66 1 0 0.445982 -0.096119 2.459073 67 1 0 2.040797 5.181296 -3.241259 68 1 0 -4.697022 -1.595596 -2.820724 69 1 0 3.787185 5.163738 -1.371488 70 1 0 -3.526665 -3.632418 -3.258163 71 1 0 -1.070742 2.197606 3.014372 72 1 0 -6.257695 2.931406 1.144816 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0897470 0.0573244 0.0426711 724 basis functions, 1392 primitive gaussians, 724 cartesian basis functions 172 alpha electrons 172 beta electrons nuclear repulsion energy 6676.0602597592 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2936.11415815 A.U. after 13 cycles Convg = 0.3493D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010431798 RMS 0.001060627 Step number 39 out of a maximum of 413 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.14D+00 RLast= 4.33D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00209 0.00253 0.00328 0.00487 0.00569 Eigenvalues --- 0.00743 0.00898 0.00947 0.01098 0.01255 Eigenvalues --- 0.01393 0.01439 0.01494 0.01686 0.01855 Eigenvalues --- 0.01931 0.01963 0.02028 0.02041 0.02069 Eigenvalues --- 0.02072 0.02106 0.02176 0.02212 0.02271 Eigenvalues --- 0.02294 0.02348 0.02476 0.02529 0.02588 Eigenvalues --- 0.02677 0.02812 0.03054 0.03131 0.03222 Eigenvalues --- 0.03248 0.03347 0.03451 0.03750 0.03856 Eigenvalues --- 0.03907 0.04148 0.04296 0.04475 0.04678 Eigenvalues --- 0.04786 0.05001 0.05097 0.05125 0.05270 Eigenvalues --- 0.05367 0.05383 0.05471 0.05528 0.05547 Eigenvalues --- 0.05699 0.05711 0.05812 0.05926 0.05970 Eigenvalues --- 0.06058 0.06210 0.06366 0.06480 0.06953 Eigenvalues --- 0.07040 0.07997 0.08331 0.08445 0.08556 Eigenvalues --- 0.09059 0.09391 0.10101 0.10731 0.11446 Eigenvalues --- 0.11655 0.11947 0.13284 0.13799 0.14053 Eigenvalues --- 0.14112 0.14740 0.14802 0.15304 0.15523 Eigenvalues --- 0.15904 0.15923 0.15963 0.15979 0.15995 Eigenvalues --- 0.15998 0.16001 0.16010 0.16020 0.16037 Eigenvalues --- 0.16059 0.16071 0.16184 0.16241 0.16550 Eigenvalues --- 0.16690 0.17252 0.17538 0.18265 0.18522 Eigenvalues --- 0.19277 0.19457 0.19799 0.20087 0.20305 Eigenvalues --- 0.20977 0.21682 0.22032 0.22152 0.22786 Eigenvalues --- 0.23490 0.23606 0.23676 0.23837 0.24450 Eigenvalues --- 0.24884 0.24954 0.24988 0.24996 0.25064 Eigenvalues --- 0.25121 0.25516 0.25826 0.26092 0.26957 Eigenvalues --- 0.27732 0.27847 0.28218 0.28572 0.29679 Eigenvalues --- 0.30148 0.31787 0.33852 0.33992 0.34021 Eigenvalues --- 0.34184 0.34187 0.34227 0.34236 0.34256 Eigenvalues --- 0.34328 0.34343 0.34714 0.35048 0.35636 Eigenvalues --- 0.37346 0.37869 0.38325 0.38842 0.39491 Eigenvalues --- 0.39739 0.39981 0.40686 0.40949 0.41409 Eigenvalues --- 0.41599 0.41816 0.43245 0.43540 0.43655 Eigenvalues --- 0.43831 0.43911 0.44017 0.44216 0.44716 Eigenvalues --- 0.44804 0.45265 0.46008 0.48736 0.49711 Eigenvalues --- 0.50001 0.50437 0.51017 0.51193 0.51353 Eigenvalues --- 0.51392 0.51549 0.51985 0.52152 0.53305 Eigenvalues --- 0.54933 0.55444 0.56674 0.56959 0.60624 Eigenvalues --- 0.60945 0.61070 0.61278 0.63536 0.64651 Eigenvalues --- 0.66983 0.72179 0.76894 0.78623 0.84294 Eigenvalues --- 0.92682 0.94307 0.96162 0.96653 0.98948 Eigenvalues --- 0.99343 1.00508 1.32026 2.45918 175.30087 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.949 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.12516 -0.12516 Cosine: 0.949 > 0.500 Length: 1.054 GDIIS step was calculated using 2 of the last 39 vectors. Iteration 1 RMS(Cart)= 0.06259341 RMS(Int)= 0.00247523 Iteration 2 RMS(Cart)= 0.00592498 RMS(Int)= 0.00030828 Iteration 3 RMS(Cart)= 0.00001508 RMS(Int)= 0.00030815 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00030815 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63338 -0.00006 0.00017 -0.00040 -0.00024 2.63314 R2 2.61319 -0.00005 -0.00036 -0.00108 -0.00145 2.61174 R3 2.04877 -0.00036 -0.00005 -0.00179 -0.00183 2.04693 R4 2.64786 -0.00005 0.00021 0.00107 0.00129 2.64915 R5 2.04746 0.00069 -0.00013 0.00027 0.00014 2.04760 R6 2.56058 -0.00018 -0.00009 -0.00100 -0.00109 2.55949 R7 2.04774 0.00031 -0.00010 0.00025 0.00015 2.04789 R8 2.61681 0.00104 0.00001 0.00069 0.00072 2.61752 R9 2.56670 0.00040 0.00031 0.00170 0.00202 2.56872 R10 2.04382 -0.00027 0.00003 -0.00058 -0.00056 2.04326 R11 2.53815 0.00025 0.00009 0.00147 0.00155 2.53971 R12 2.52888 -0.00035 0.00015 -0.00041 -0.00025 2.52863 R13 2.05356 -0.00000 -0.00010 -0.00095 -0.00105 2.05252 R14 2.47789 -0.00105 0.00023 0.00013 0.00037 2.47826 R15 2.61484 0.00023 -0.00030 -0.00141 -0.00170 2.61314 R16 2.04516 0.00001 -0.00004 -0.00041 -0.00045 2.04471 R17 2.86747 -0.00092 0.00049 0.00249 0.00298 2.87045 R18 2.75792 0.00005 0.00026 -0.00050 -0.00024 2.75768 R19 2.06394 -0.00009 -0.00003 -0.00080 -0.00083 2.06311 R20 2.06358 0.00024 -0.00013 0.00024 0.00012 2.06370 R21 2.86035 0.00005 0.00009 0.00311 0.00321 2.86356 R22 2.73348 0.00038 0.00028 0.00133 0.00161 2.73509 R23 2.06379 -0.00011 -0.00002 -0.00040 -0.00042 2.06337 R24 2.06719 -0.00001 0.00002 0.00052 0.00054 2.06773 R25 2.87332 -0.00048 0.00022 -0.00052 -0.00030 2.87303 R26 2.66410 -0.00045 -0.00010 -0.00147 -0.00158 2.66253 R27 2.64483 0.00017 0.00013 0.00110 0.00123 2.64605 R28 2.62440 -0.00062 0.00007 -0.00078 -0.00070 2.62370 R29 2.60386 -0.00127 0.00109 0.00422 0.00531 2.60917 R30 2.52483 0.00187 -0.00022 0.00183 0.00161 2.52644 R31 2.52012 0.00015 -0.00007 0.00029 0.00021 2.52033 R32 2.62256 -0.00102 -0.00004 -0.00239 -0.00243 2.62013 R33 2.89885 -0.00012 0.00005 0.00108 0.00114 2.89998 R34 2.69224 0.00048 0.00010 0.00244 0.00255 2.69479 R35 2.07758 -0.00021 0.00001 -0.00074 -0.00073 2.07685 R36 2.92730 0.00003 -0.00066 -0.00805 -0.00869 2.91861 R37 2.70873 0.00079 -0.00058 -0.00423 -0.00482 2.70390 R38 2.07994 -0.00018 0.00007 -0.00033 -0.00026 2.07969 R39 2.93303 -0.00090 0.00029 -0.00211 -0.00182 2.93121 R40 2.68006 0.00004 0.00005 0.00010 0.00015 2.68021 R41 2.07724 -0.00005 0.00006 0.00018 0.00025 2.07749 R42 2.98913 0.00066 0.00016 0.00179 0.00197 2.99111 R43 2.66445 -0.00065 0.00073 0.00633 0.00707 2.67152 R44 2.06669 -0.00038 0.00024 0.00066 0.00090 2.06759 R45 2.92998 -0.00014 0.00006 0.00068 0.00073 2.93071 R46 2.66143 0.00017 -0.00024 -0.00050 -0.00074 2.66069 R47 2.07783 -0.00003 0.00005 0.00022 0.00028 2.07811 R48 2.90253 0.00023 0.00011 0.00432 0.00441 2.90694 R49 2.64566 0.00072 -0.00098 -0.00552 -0.00650 2.63916 R50 2.07889 -0.00007 0.00007 0.00123 0.00130 2.08019 R51 2.73467 -0.00071 -0.00004 -0.00108 -0.00112 2.73356 R52 2.70848 0.00148 -0.00007 0.00308 0.00300 2.71149 R53 2.06652 -0.00006 0.00005 -0.00001 0.00004 2.06656 R54 2.80455 0.00172 -0.00083 0.00045 -0.00038 2.80417 R55 2.64993 -0.00038 0.00062 0.00389 0.00450 2.65443 R56 2.07621 0.00019 -0.00011 0.00053 0.00042 2.07663 R57 2.55738 0.00046 -0.00095 -0.00424 -0.00519 2.55218 R58 2.31084 -0.00033 0.00036 0.00123 0.00159 2.31243 R59 1.91639 0.00011 0.00021 0.00144 0.00165 1.91804 R60 1.91434 0.00021 0.00017 0.00143 0.00160 1.91594 R61 1.91110 0.00030 -0.00010 -0.00040 -0.00050 1.91060 R62 1.91081 0.00011 0.00015 0.00049 0.00065 1.91146 R63 1.83368 -0.00016 0.00014 0.00038 0.00052 1.83419 R64 1.83749 -0.00020 -0.00014 -0.00164 -0.00178 1.83571 R65 1.84239 0.00049 -0.00011 0.00080 0.00069 1.84308 R66 1.84571 0.00019 0.00026 0.00325 0.00350 1.84921 R67 3.03881 0.00114 -0.00010 0.00230 0.00220 3.04101 R68 1.84121 -0.00020 0.00001 -0.00056 -0.00056 1.84066 R69 3.02513 -0.00058 0.00010 0.00037 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D101 -2.55400 -0.00073 0.00504 -0.00605 -0.00100 -2.55500 D102 1.61702 -0.00010 0.00253 -0.00868 -0.00613 1.61089 D103 1.59756 0.00062 0.00207 -0.01033 -0.00827 1.58929 D104 -0.53231 -0.00024 0.00462 -0.00849 -0.00388 -0.53618 D105 -2.64447 0.00039 0.00212 -0.01111 -0.00901 -2.65348 D106 3.00710 -0.00006 -0.00039 0.00264 0.00219 3.00930 D107 0.82082 0.00002 -0.00135 -0.00590 -0.00734 0.81348 D108 -1.20610 0.00030 -0.00082 -0.00193 -0.00278 -1.20888 D109 0.51385 0.00021 -0.00045 -0.00411 -0.00456 0.50929 D110 -1.48014 -0.00015 -0.00038 -0.00653 -0.00691 -1.48706 D111 2.61989 -0.00000 -0.00093 -0.00404 -0.00498 2.61491 D112 2.56875 0.00025 0.00003 -0.00215 -0.00213 2.56662 D113 0.57475 -0.00011 0.00009 -0.00457 -0.00448 0.57027 D114 -1.60840 0.00004 -0.00046 -0.00209 -0.00255 -1.61095 D115 -1.52222 0.00020 -0.00039 -0.00472 -0.00510 -1.52733 D116 2.76696 -0.00015 -0.00032 -0.00714 -0.00746 2.75950 D117 0.58381 -0.00000 -0.00087 -0.00465 -0.00553 0.57829 D118 -2.74892 0.00019 -0.00211 0.00508 0.00298 -2.74595 D119 1.57309 -0.00028 -0.00275 0.00179 -0.00096 1.57213 D120 -0.61469 0.00009 -0.00263 0.00574 0.00311 -0.61158 D121 -0.07985 0.00036 -0.00283 0.01868 0.01592 -0.06393 D122 -2.15927 0.00047 -0.00528 0.00724 0.00200 -2.15727 D123 1.93964 0.00014 -0.00374 0.01240 0.00869 1.94833 D124 2.09437 0.00036 -0.00562 0.00950 0.00391 2.09828 D125 0.01495 0.00047 -0.00808 -0.00194 -0.01001 0.00494 D126 -2.16932 0.00014 -0.00653 0.00322 -0.00332 -2.17264 D127 -2.14057 -0.00004 -0.00310 0.01730 0.01423 -2.12634 D128 2.06320 0.00006 -0.00555 0.00586 0.00031 2.06350 D129 -0.12108 -0.00027 -0.00401 0.01101 0.00700 -0.11408 D130 0.60798 0.00022 -0.00765 -0.10814 -0.11578 0.49220 D131 -1.43471 -0.00013 -0.00565 -0.10500 -0.11064 -1.54535 D132 2.76570 0.00020 -0.00647 -0.10777 -0.11426 2.65144 D133 1.92565 -0.00078 0.00130 0.00154 0.00284 1.92849 D134 -0.18155 -0.00011 0.00155 0.00583 0.00737 -0.17419 D135 -2.27111 -0.00042 0.00181 0.00251 0.00431 -2.26679 D136 -2.33489 -0.00072 0.00208 0.00222 0.00430 -2.33059 D137 1.84109 -0.00005 0.00232 0.00651 0.00883 1.84992 D138 -0.24846 -0.00035 0.00259 0.00319 0.00577 -0.24269 D139 -0.19549 -0.00051 0.00203 0.00236 0.00440 -0.19109 D140 -2.30269 0.00016 0.00228 0.00665 0.00892 -2.29377 D141 1.89094 -0.00014 0.00254 0.00333 0.00587 1.89681 D142 -0.57450 0.00010 0.00404 0.03021 0.03424 -0.54026 D143 -2.52125 0.00010 0.00407 0.02909 0.03316 -2.48808 D144 1.62196 -0.00011 0.00424 0.02794 0.03218 1.65413 D145 2.64700 0.00033 0.00116 -0.02755 -0.02639 2.62061 D146 0.57618 -0.00063 0.00201 -0.02707 -0.02505 0.55113 D147 -1.50490 -0.00025 0.00261 -0.02918 -0.02655 -1.53145 D148 -1.53356 0.00081 0.00152 -0.01830 -0.01677 -1.55033 D149 2.67881 -0.00015 0.00237 -0.01783 -0.01543 2.66338 D150 0.59772 0.00023 0.00297 -0.01993 -0.01692 0.58080 D151 0.63848 0.00025 0.00246 -0.02751 -0.02504 0.61343 D152 -1.43235 -0.00071 0.00331 -0.02703 -0.02370 -1.45605 D153 2.76976 -0.00033 0.00391 -0.02914 -0.02520 2.74456 D154 -0.45170 0.00045 0.01334 0.18616 0.19947 -0.25223 D155 -2.42504 -0.00006 0.01254 0.17463 0.18718 -2.23786 D156 1.70572 0.00077 0.01150 0.18473 0.19624 1.90196 D157 -1.01925 -0.00024 -0.00035 -0.03131 -0.03165 -1.05090 D158 2.18697 -0.00036 -0.00152 -0.03166 -0.03317 2.15380 D159 1.07018 -0.00065 -0.00028 -0.03255 -0.03284 1.03734 D160 -2.00679 -0.00077 -0.00145 -0.03290 -0.03436 -2.04114 D161 -3.13352 -0.00006 -0.00040 -0.02775 -0.02816 3.12150 D162 0.07270 -0.00018 -0.00157 -0.02810 -0.02968 0.04302 D163 -0.26223 0.00023 -0.00208 -0.00461 -0.00669 -0.26892 D164 -2.45129 0.00126 -0.00261 -0.00783 -0.01046 -2.46175 D165 1.80613 0.00026 -0.00266 -0.00951 -0.01218 1.79395 D166 0.56109 -0.00004 0.00429 0.01766 0.02199 0.58307 D167 -2.66433 0.00033 0.00721 0.02763 0.03488 -2.62945 D168 2.60232 -0.00085 0.00368 0.01513 0.01875 2.62107 D169 -0.62310 -0.00048 0.00661 0.02510 0.03165 -0.59145 D170 -1.59667 0.00038 0.00361 0.02225 0.02588 -1.57079 D171 1.46110 0.00076 0.00654 0.03222 0.03878 1.49987 D172 -0.88999 0.00041 -0.00040 0.02234 0.02196 -0.86803 D173 -3.07852 0.00332 -0.00063 0.03266 0.03205 -3.04646 D174 1.17222 0.00101 -0.00124 0.02261 0.02137 1.19360 D175 -3.11586 0.00026 0.00607 0.04330 0.04914 -3.06673 D176 0.01142 -0.00066 -0.01204 -0.09256 -0.10435 -0.09293 D177 0.02015 0.00004 0.00916 0.04688 0.05580 0.07596 D178 -3.13575 -0.00089 -0.00895 -0.08898 -0.09768 3.04975 D179 2.85660 0.00054 0.00198 0.02082 0.02280 2.87940 D180 0.61478 -0.00065 0.00248 0.01136 0.01385 0.62863 D181 -1.23608 0.00169 0.00264 0.02359 0.02623 -1.20985 D182 -0.00261 -0.00021 -0.00129 -0.00883 -0.01012 -0.01272 D183 -2.26898 0.00044 -0.00203 -0.01100 -0.01303 -2.28201 D184 2.18819 -0.00119 -0.00146 -0.00729 -0.00875 2.17943 D185 2.51841 0.00059 -0.00915 -0.08269 -0.09181 2.42660 D186 0.33552 0.00073 -0.00808 -0.08645 -0.09455 0.24097 D187 -1.89244 0.00089 -0.00884 -0.08349 -0.09234 -1.98478 D188 2.03074 0.00001 -0.00113 -0.03103 -0.03215 1.99859 D189 -0.24434 0.00166 -0.00180 -0.02984 -0.03164 -0.27598 D190 -2.46423 -0.00085 -0.00074 -0.02822 -0.02896 -2.49320 D191 -1.85888 0.00135 -0.00138 -0.00598 -0.00736 -1.86624 D192 0.30165 0.00214 -0.00195 -0.00759 -0.00954 0.29211 D193 2.55892 0.00288 -0.00183 -0.00816 -0.00999 2.54894 D194 2.78792 0.00310 -0.00015 0.00518 0.00502 2.79294 D195 -1.30005 0.00206 0.00034 0.00382 0.00416 -1.29589 D196 0.91433 0.00570 -0.00005 0.00319 0.00315 0.91748 Item Value Threshold Converged? Maximum Force 0.010432 0.002500 NO RMS Force 0.001061 0.001667 YES Maximum Displacement 0.391702 0.010000 NO RMS Displacement 0.062788 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H28N7O14P2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.095870 -4.319166 -0.389615 2 6 0 1.687441 -3.655894 0.683546 3 6 0 -0.122772 -3.880387 -0.871810 4 6 0 -0.144243 -2.114118 0.711821 5 6 0 5.563908 -0.859407 1.476923 6 6 0 2.744649 0.116934 -1.696181 7 6 0 -0.267327 3.554191 -0.693218 8 6 0 -4.926688 -0.917322 0.715454 9 6 0 1.066919 -2.528986 1.240560 10 6 0 4.016720 -1.239675 -0.667628 11 6 0 4.797090 -2.296221 -0.157851 12 6 0 4.146833 -0.017576 0.003334 13 6 0 1.239323 3.648923 -0.524897 14 6 0 -3.980333 -1.381511 -0.373200 15 6 0 2.017252 3.825301 -1.835900 16 6 0 -4.372894 -2.651321 -1.159859 17 6 0 3.418565 3.292935 -1.437260 18 6 0 -2.973921 -3.336501 -1.440463 19 6 0 3.101064 2.247173 -0.336917 20 6 0 -2.004950 -2.297238 -0.851092 21 6 0 1.782163 -1.851993 2.398809 22 7 0 4.743746 -3.571870 -0.683438 23 7 0 1.360822 -0.624556 2.772810 24 7 0 5.562173 -2.081284 0.917252 25 7 0 4.893485 0.228708 1.080654 26 7 0 3.122292 -1.138631 -1.724722 27 7 0 3.325477 0.861436 -0.685967 28 7 0 -0.722761 -2.806637 -0.304767 29 8 0 2.037835 5.192135 -2.213967 30 8 0 -5.091846 -2.415315 -2.354003 31 8 0 4.166387 4.324630 -0.838284 32 8 0 -2.730458 -3.562177 -2.797017 33 8 0 -1.125897 1.494565 2.361303 34 8 0 -5.511689 2.521396 1.687608 35 8 0 2.704590 -2.444610 2.942262 36 8 0 -1.410633 0.805381 -0.095003 37 8 0 -4.922188 1.711436 -0.732230 38 8 0 1.712218 2.404870 -0.012799 39 8 0 -2.720072 -1.722243 0.212423 40 8 0 -0.855520 3.288556 0.615609 41 8 0 -4.394512 0.255281 1.376217 42 8 0 -3.132405 2.397793 1.086001 43 15 0 -1.600675 1.900019 0.878120 44 15 0 -4.555594 1.702551 0.698253 45 1 0 1.580731 -5.166778 -0.858402 46 1 0 2.643865 -3.970683 1.083835 47 1 0 -0.635255 -4.333880 -1.712109 48 1 0 -0.708577 -1.251297 1.037645 49 1 0 6.195934 -0.741845 2.352384 50 1 0 2.030040 0.561066 -2.376502 51 1 0 -0.681963 4.502878 -1.039611 52 1 0 -0.531901 2.751794 -1.385145 53 1 0 -5.017864 -1.668381 1.502737 54 1 0 -5.913107 -0.717220 0.286270 55 1 0 1.494551 4.475739 0.152661 56 1 0 -3.828067 -0.553547 -1.082030 57 1 0 1.572720 3.199638 -2.623000 58 1 0 -4.988181 -3.319269 -0.549642 59 1 0 3.959196 2.841428 -2.281753 60 1 0 -2.908244 -4.268775 -0.858840 61 1 0 3.735559 2.449449 0.530497 62 1 0 -1.755481 -1.549471 -1.616733 63 1 0 5.526902 -4.150027 -0.396045 64 1 0 4.547346 -3.616402 -1.677111 65 1 0 1.903302 -0.179345 3.500624 66 1 0 0.657046 -0.060416 2.315014 67 1 0 2.196467 5.256727 -3.169349 68 1 0 -4.860476 -1.547898 -2.725082 69 1 0 3.867873 5.157815 -1.248077 70 1 0 -3.590604 -3.452047 -3.250448 71 1 0 -1.021279 2.250941 2.966030 72 1 0 -6.237635 2.948662 1.201547 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0887382 0.0577018 0.0425089 724 basis functions, 1392 primitive gaussians, 724 cartesian basis functions 172 alpha electrons 172 beta electrons nuclear repulsion energy 6670.5503056808 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2936.11487932 A.U. after 13 cycles Convg = 0.3277D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010962392 RMS 0.001192383 Step number 40 out of a maximum of 413 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.09D-01 RLast= 5.63D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00203 0.00311 0.00325 0.00462 0.00515 Eigenvalues --- 0.00753 0.00904 0.00974 0.01133 0.01249 Eigenvalues --- 0.01395 0.01436 0.01484 0.01682 0.01858 Eigenvalues --- 0.01928 0.01964 0.02029 0.02042 0.02069 Eigenvalues --- 0.02072 0.02114 0.02178 0.02211 0.02276 Eigenvalues --- 0.02281 0.02348 0.02473 0.02528 0.02596 Eigenvalues --- 0.02685 0.02791 0.03083 0.03123 0.03178 Eigenvalues --- 0.03262 0.03371 0.03462 0.03744 0.03852 Eigenvalues --- 0.03913 0.04144 0.04285 0.04458 0.04667 Eigenvalues --- 0.04839 0.05017 0.05114 0.05142 0.05270 Eigenvalues --- 0.05346 0.05382 0.05479 0.05524 0.05556 Eigenvalues --- 0.05679 0.05696 0.05842 0.05936 0.05992 Eigenvalues --- 0.06068 0.06224 0.06364 0.06489 0.06942 Eigenvalues --- 0.07047 0.07900 0.08381 0.08395 0.08483 Eigenvalues --- 0.09024 0.09320 0.10125 0.10760 0.11554 Eigenvalues --- 0.11750 0.11941 0.13286 0.13744 0.14060 Eigenvalues --- 0.14116 0.14723 0.14929 0.15328 0.15355 Eigenvalues --- 0.15794 0.15904 0.15959 0.15978 0.15992 Eigenvalues --- 0.15997 0.16001 0.16007 0.16013 0.16027 Eigenvalues --- 0.16045 0.16068 0.16113 0.16206 0.16655 Eigenvalues --- 0.16708 0.17504 0.17556 0.18214 0.18446 Eigenvalues --- 0.19300 0.19450 0.19936 0.20098 0.20472 Eigenvalues --- 0.20908 0.21679 0.22002 0.22122 0.22783 Eigenvalues --- 0.23465 0.23620 0.23693 0.23871 0.24457 Eigenvalues --- 0.24842 0.24904 0.24969 0.25028 0.25066 Eigenvalues --- 0.25139 0.25542 0.25784 0.26083 0.26885 Eigenvalues --- 0.27723 0.27941 0.28220 0.28504 0.29640 Eigenvalues --- 0.30110 0.32604 0.33854 0.33991 0.34025 Eigenvalues --- 0.34178 0.34195 0.34230 0.34234 0.34256 Eigenvalues --- 0.34329 0.34341 0.34957 0.35100 0.35611 Eigenvalues --- 0.36844 0.38190 0.38330 0.38866 0.39477 Eigenvalues --- 0.39681 0.39947 0.40556 0.40883 0.41420 Eigenvalues --- 0.41604 0.41789 0.43321 0.43607 0.43656 Eigenvalues --- 0.43833 0.43893 0.44070 0.44419 0.44726 Eigenvalues --- 0.44825 0.45460 0.47420 0.47887 0.49468 Eigenvalues --- 0.50093 0.50431 0.51031 0.51192 0.51292 Eigenvalues --- 0.51398 0.51551 0.51989 0.52452 0.53655 Eigenvalues --- 0.54985 0.55272 0.55891 0.57284 0.60111 Eigenvalues --- 0.60963 0.61081 0.61279 0.63330 0.65041 Eigenvalues --- 0.66411 0.73789 0.76890 0.78598 0.86248 Eigenvalues --- 0.92355 0.94524 0.96166 0.97065 0.98924 Eigenvalues --- 0.99373 1.00486 1.33354 2.46196 175.16843 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.930 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.90055 0.09945 Cosine: 0.930 > 0.500 Length: 1.075 GDIIS step was calculated using 2 of the last 40 vectors. Iteration 1 RMS(Cart)= 0.08449085 RMS(Int)= 0.00105744 Iteration 2 RMS(Cart)= 0.00521347 RMS(Int)= 0.00010594 Iteration 3 RMS(Cart)= 0.00000776 RMS(Int)= 0.00010591 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010591 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63314 0.00056 0.00002 0.00046 0.00049 2.63363 R2 2.61174 0.00110 0.00014 0.00093 0.00107 2.61281 R3 2.04693 0.00030 0.00018 -0.00079 -0.00061 2.04632 R4 2.64915 -0.00050 -0.00013 -0.00102 -0.00114 2.64801 R5 2.04760 0.00030 -0.00001 0.00093 0.00091 2.04851 R6 2.55949 0.00038 0.00011 0.00110 0.00119 2.56068 R7 2.04789 0.00022 -0.00002 0.00062 0.00060 2.04849 R8 2.61752 -0.00088 -0.00007 -0.00046 -0.00053 2.61699 R9 2.56872 -0.00175 -0.00020 -0.00234 -0.00255 2.56617 R10 2.04326 0.00027 0.00006 -0.00006 -0.00001 2.04325 R11 2.53971 -0.00057 -0.00015 0.00038 0.00023 2.53994 R12 2.52863 -0.00010 0.00003 -0.00059 -0.00056 2.52806 R13 2.05252 0.00032 0.00010 0.00012 0.00022 2.05274 R14 2.47826 -0.00102 -0.00004 -0.00154 -0.00158 2.47669 R15 2.61314 0.00090 0.00017 0.00052 0.00069 2.61383 R16 2.04471 0.00012 0.00004 0.00014 0.00019 2.04490 R17 2.87045 -0.00196 -0.00030 -0.00397 -0.00427 2.86619 R18 2.75768 -0.00077 0.00002 -0.00273 -0.00271 2.75497 R19 2.06311 0.00015 0.00008 -0.00035 -0.00026 2.06284 R20 2.06370 0.00025 -0.00001 0.00115 0.00114 2.06484 R21 2.86356 -0.00157 -0.00032 0.00017 -0.00015 2.86341 R22 2.73509 -0.00101 -0.00016 0.00162 0.00146 2.73655 R23 2.06337 0.00006 0.00004 -0.00071 -0.00067 2.06270 R24 2.06773 -0.00026 -0.00005 0.00001 -0.00004 2.06769 R25 2.87303 -0.00127 0.00003 -0.00208 -0.00206 2.87097 R26 2.66253 0.00011 0.00016 -0.00067 -0.00051 2.66201 R27 2.64605 0.00004 -0.00012 0.00085 0.00072 2.64677 R28 2.62370 -0.00021 0.00007 -0.00063 -0.00056 2.62313 R29 2.60917 -0.00186 -0.00053 -0.00004 -0.00057 2.60860 R30 2.52644 0.00074 -0.00016 0.00322 0.00306 2.52951 R31 2.52033 -0.00010 -0.00002 0.00047 0.00045 2.52079 R32 2.62013 -0.00018 0.00024 -0.00176 -0.00152 2.61862 R33 2.89998 -0.00027 -0.00011 -0.00050 -0.00058 2.89940 R34 2.69479 0.00139 -0.00025 0.00318 0.00294 2.69774 R35 2.07685 -0.00015 0.00007 -0.00110 -0.00103 2.07583 R36 2.91861 0.00150 0.00086 0.00124 0.00214 2.92074 R37 2.70390 -0.00073 0.00048 0.00015 0.00067 2.70457 R38 2.07969 0.00037 0.00003 0.00032 0.00034 2.08003 R39 2.93121 -0.00108 0.00018 -0.00236 -0.00217 2.92904 R40 2.68021 -0.00002 -0.00001 0.00001 -0.00000 2.68021 R41 2.07749 -0.00021 -0.00002 -0.00012 -0.00015 2.07734 R42 2.99111 -0.00053 -0.00020 -0.00038 -0.00063 2.99048 R43 2.67152 -0.00214 -0.00070 0.00136 0.00066 2.67218 R44 2.06759 -0.00076 -0.00009 -0.00116 -0.00125 2.06634 R45 2.93071 -0.00061 -0.00007 -0.00061 -0.00071 2.93000 R46 2.66069 0.00023 0.00007 -0.00024 -0.00017 2.66052 R47 2.07811 -0.00013 -0.00003 0.00012 0.00009 2.07820 R48 2.90694 0.00177 -0.00044 0.00760 0.00710 2.91404 R49 2.63916 0.00211 0.00065 0.00076 0.00141 2.64057 R50 2.08019 -0.00078 -0.00013 -0.00181 -0.00194 2.07824 R51 2.73356 -0.00021 0.00011 -0.00077 -0.00066 2.73290 R52 2.71149 0.00144 -0.00030 0.00317 0.00285 2.71433 R53 2.06656 0.00000 -0.00000 0.00003 0.00003 2.06659 R54 2.80417 -0.00008 0.00004 -0.00077 -0.00073 2.80344 R55 2.65443 -0.00310 -0.00045 -0.00200 -0.00240 2.65204 R56 2.07663 -0.00003 -0.00004 -0.00003 -0.00007 2.07657 R57 2.55218 0.00427 0.00052 0.00203 0.00254 2.55473 R58 2.31243 -0.00190 -0.00016 -0.00125 -0.00140 2.31103 R59 1.91804 -0.00001 -0.00016 0.00122 0.00106 1.91910 R60 1.91594 -0.00006 -0.00016 0.00110 0.00094 1.91688 R61 1.91060 0.00081 0.00005 0.00116 0.00121 1.91181 R62 1.91146 0.00001 -0.00006 0.00066 0.00059 1.91205 R63 1.83419 -0.00042 -0.00005 -0.00006 -0.00011 1.83408 R64 1.83571 0.00060 0.00018 0.00029 0.00046 1.83617 R65 1.84308 0.00041 -0.00007 0.00100 0.00093 1.84401 R66 1.84921 0.00040 -0.00035 0.00270 0.00235 1.85156 R67 3.04101 -0.00012 -0.00022 0.00056 0.00034 3.04136 R68 1.84066 -0.00023 0.00006 -0.00056 -0.00051 1.84015 R69 3.02560 -0.00078 -0.00005 -0.00019 -0.00023 3.02536 R70 1.83781 0.00023 0.00005 0.00027 0.00031 1.83812 R71 2.79099 -0.00067 -0.00007 0.00063 0.00057 2.79156 R72 2.79063 -0.00014 0.00002 -0.00069 -0.00067 2.78996 R73 3.01895 -0.00205 -0.00029 0.00000 -0.00029 3.01866 R74 3.03545 -0.00042 -0.00003 -0.00093 -0.00096 3.03449 R75 3.06881 0.00322 0.00089 -0.01017 -0.00928 3.05952 R76 3.08157 0.00114 0.00009 -0.00055 -0.00047 3.08111 A1 2.08511 -0.00020 0.00006 -0.00080 -0.00075 2.08436 A2 2.11270 0.00028 -0.00024 0.00264 0.00239 2.11509 A3 2.08533 -0.00008 0.00019 -0.00189 -0.00170 2.08362 A4 2.09525 -0.00063 0.00008 -0.00258 -0.00251 2.09274 A5 2.11879 0.00046 0.00015 0.00062 0.00073 2.11952 A6 2.06856 0.00019 -0.00022 0.00242 0.00215 2.07071 A7 2.09004 -0.00028 -0.00021 0.00191 0.00169 2.09172 A8 2.15875 0.00023 0.00016 -0.00031 -0.00014 2.15861 A9 2.03408 0.00005 0.00005 -0.00158 -0.00151 2.03257 A10 2.10021 0.00039 0.00020 -0.00137 -0.00120 2.09902 A11 2.18996 -0.00106 0.00012 -0.00583 -0.00573 2.18423 A12 1.99301 0.00067 -0.00033 0.00719 0.00684 1.99985 A13 2.23362 0.00114 0.00037 0.00131 0.00167 2.23529 A14 2.02063 -0.00079 -0.00031 -0.00061 -0.00093 2.01970 A15 2.02888 -0.00035 -0.00007 -0.00063 -0.00071 2.02818 A16 1.99369 -0.00023 -0.00010 -0.00022 -0.00033 1.99337 A17 2.17667 -0.00003 0.00004 -0.00080 -0.00075 2.17591 A18 2.11268 0.00026 0.00007 0.00098 0.00105 2.11373 A19 1.88784 0.00421 -0.00105 0.01007 0.00902 1.89686 A20 1.93657 -0.00166 -0.00049 0.00392 0.00342 1.93999 A21 1.93514 -0.00074 0.00019 -0.00579 -0.00559 1.92955 A22 1.86467 -0.00204 0.00129 -0.00384 -0.00258 1.86209 A23 1.91438 -0.00042 0.00006 -0.00589 -0.00582 1.90856 A24 1.92349 0.00068 0.00002 0.00164 0.00166 1.92516 A25 1.92467 -0.00122 0.00068 -0.00769 -0.00701 1.91766 A26 1.93847 -0.00096 -0.00007 0.00375 0.00368 1.94215 A27 1.91477 0.00142 -0.00047 0.00245 0.00198 1.91675 A28 1.83259 0.00050 0.00015 0.00072 0.00088 1.83346 A29 1.94162 0.00027 -0.00040 0.00071 0.00031 1.94193 A30 1.91063 -0.00008 0.00013 0.00004 0.00016 1.91079 A31 2.06706 0.00069 -0.00015 0.00418 0.00400 2.07106 A32 2.04027 0.00205 -0.00009 0.00702 0.00687 2.04714 A33 2.17584 -0.00274 0.00023 -0.01130 -0.01112 2.16472 A34 2.01490 0.00038 0.00016 0.00000 0.00016 2.01506 A35 2.32795 -0.00045 -0.00024 0.00027 0.00005 2.32800 A36 1.94033 0.00008 0.00007 -0.00027 -0.00022 1.94011 A37 2.13376 0.00046 -0.00017 0.00346 0.00329 2.13705 A38 2.07986 -0.00041 -0.00005 -0.00068 -0.00074 2.07912 A39 2.06776 -0.00002 0.00029 -0.00284 -0.00255 2.06521 A40 2.21462 0.00005 -0.00013 0.00139 0.00126 2.21588 A41 1.83387 -0.00020 -0.00008 -0.00010 -0.00019 1.83368 A42 2.23464 0.00016 0.00021 -0.00130 -0.00107 2.23356 A43 1.99908 -0.00143 0.00033 -0.00414 -0.00377 1.99531 A44 1.89053 0.00131 0.00038 -0.00092 -0.00052 1.89001 A45 1.92366 -0.00015 -0.00056 0.00163 0.00106 1.92472 A46 1.81208 0.00007 0.00034 0.00120 0.00150 1.81358 A47 1.89915 0.00011 -0.00011 0.00150 0.00138 1.90054 A48 1.93683 0.00014 -0.00035 0.00073 0.00038 1.93720 A49 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-0.01984 0.05004 0.03002 -0.22221 D155 -2.23786 -0.00024 -0.01861 0.04769 0.02922 -2.20864 D156 1.90196 -0.00050 -0.01952 0.04572 0.02624 1.92820 D157 -1.05090 -0.00025 0.00315 -0.03029 -0.02710 -1.07800 D158 2.15380 -0.00090 0.00330 -0.02795 -0.02461 2.12920 D159 1.03734 -0.00070 0.00327 -0.03474 -0.03152 1.00582 D160 -2.04114 -0.00135 0.00342 -0.03240 -0.02903 -2.07017 D161 3.12150 0.00038 0.00280 -0.02979 -0.02699 3.09452 D162 0.04302 -0.00027 0.00295 -0.02745 -0.02449 0.01853 D163 -0.26892 -0.00004 0.00066 0.03139 0.03207 -0.23685 D164 -2.46175 0.00270 0.00104 0.03477 0.03581 -2.42594 D165 1.79395 0.00062 0.00121 0.03089 0.03209 1.82603 D166 0.58307 0.00003 -0.00219 0.07801 0.07592 0.65899 D167 -2.62945 0.00015 -0.00347 0.07763 0.07424 -2.55521 D168 2.62107 0.00040 -0.00187 0.07099 0.06904 2.69011 D169 -0.59145 0.00053 -0.00315 0.07061 0.06736 -0.52409 D170 -1.57079 -0.00059 -0.00257 0.07126 0.06870 -1.50209 D171 1.49987 -0.00047 -0.00386 0.07088 0.06702 1.56689 D172 -0.86803 -0.00038 -0.00218 -0.01909 -0.02116 -0.88919 D173 -3.04646 -0.00059 -0.00319 -0.01090 -0.01402 -3.06048 D174 1.19360 0.00068 -0.00213 -0.01222 -0.01431 1.17928 D175 -3.06673 -0.00039 -0.00489 0.02259 0.01758 -3.04915 D176 -0.09293 -0.00052 0.01038 -0.09255 -0.08205 -0.17498 D177 0.07596 -0.00033 -0.00555 0.03324 0.02757 0.10353 D178 3.04975 -0.00046 0.00971 -0.08190 -0.07206 2.97770 D179 2.87940 0.00007 -0.00227 0.02560 0.02333 2.90273 D180 0.62863 -0.00106 -0.00138 0.02419 0.02282 0.65145 D181 -1.20985 0.00256 -0.00261 0.03286 0.03025 -1.17960 D182 -0.01272 -0.00046 0.00101 -0.02363 -0.02262 -0.03534 D183 -2.28201 0.00033 0.00130 -0.02230 -0.02101 -2.30301 D184 2.17943 -0.00100 0.00087 -0.02203 -0.02116 2.15827 D185 2.42660 0.00042 0.00913 -0.07669 -0.06756 2.35904 D186 0.24097 0.00040 0.00940 -0.07514 -0.06573 0.17524 D187 -1.98478 0.00100 0.00918 -0.07633 -0.06715 -2.05193 D188 1.99859 0.00060 0.00320 -0.00389 -0.00069 1.99790 D189 -0.27598 0.00227 0.00315 -0.00036 0.00279 -0.27319 D190 -2.49320 -0.00041 0.00288 -0.00273 0.00015 -2.49305 D191 -1.86624 0.00147 0.00073 -0.00361 -0.00288 -1.86912 D192 0.29211 0.00309 0.00095 -0.00335 -0.00239 0.28972 D193 2.54894 0.00277 0.00099 -0.00568 -0.00469 2.54425 D194 2.79294 0.00348 -0.00050 0.02020 0.01970 2.81264 D195 -1.29589 0.00292 -0.00041 0.01957 0.01915 -1.27674 D196 0.91748 0.00658 -0.00031 0.02233 0.02202 0.93949 Item Value Threshold Converged? Maximum Force 0.010962 0.002500 NO RMS Force 0.001192 0.001667 YES Maximum Displacement 0.368995 0.010000 NO RMS Displacement 0.084066 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H28N7O14P2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.088546 -4.221867 -0.397245 2 6 0 1.667650 -3.571620 0.690919 3 6 0 -0.143822 -3.801693 -0.862445 4 6 0 -0.214833 -2.091227 0.778248 5 6 0 5.536192 -1.042796 1.436387 6 6 0 2.754182 0.113901 -1.707335 7 6 0 -0.162651 3.551843 -0.757441 8 6 0 -4.973083 -0.839911 0.729346 9 6 0 1.014838 -2.481482 1.281661 10 6 0 3.977872 -1.312905 -0.716683 11 6 0 4.716506 -2.410596 -0.233084 12 6 0 4.149022 -0.114714 -0.011875 13 6 0 1.332821 3.629971 -0.516815 14 6 0 -4.034729 -1.348048 -0.346425 15 6 0 2.169233 3.810498 -1.790349 16 6 0 -4.431584 -2.632153 -1.109599 17 6 0 3.544321 3.258645 -1.335338 18 6 0 -3.039314 -3.350225 -1.333739 19 6 0 3.163881 2.187438 -0.280922 20 6 0 -2.067343 -2.278270 -0.800742 21 6 0 1.697693 -1.818970 2.466109 22 7 0 4.618956 -3.670932 -0.787683 23 7 0 1.255674 -0.595949 2.835544 24 7 0 5.487702 -2.250886 0.849267 25 7 0 4.905980 0.078718 1.069328 26 7 0 3.094575 -1.149918 -1.775007 27 7 0 3.354360 0.808397 -0.672614 28 7 0 -0.773705 -2.763744 -0.260709 29 8 0 2.222153 5.181724 -2.148862 30 8 0 -5.096641 -2.409008 -2.337386 31 8 0 4.263945 4.270335 -0.671431 32 8 0 -2.806212 -3.681268 -2.671124 33 8 0 -1.095850 1.549903 2.294528 34 8 0 -5.472454 2.639774 1.586427 35 8 0 2.599533 -2.418097 3.034721 36 8 0 -1.370655 0.820523 -0.148240 37 8 0 -4.896368 1.740404 -0.802919 38 8 0 1.768793 2.374753 0.005049 39 8 0 -2.775335 -1.674606 0.249905 40 8 0 -0.829340 3.319303 0.518031 41 8 0 -4.412744 0.340259 1.354060 42 8 0 -3.093816 2.438010 0.998974 43 15 0 -1.568184 1.932255 0.804249 44 15 0 -4.532839 1.767352 0.627752 45 1 0 1.593067 -5.040916 -0.894453 46 1 0 2.630446 -3.876478 1.084873 47 1 0 -0.646682 -4.242872 -1.715429 48 1 0 -0.798133 -1.255256 1.138802 49 1 0 6.170611 -0.970871 2.315195 50 1 0 2.053474 0.599229 -2.373996 51 1 0 -0.549047 4.496116 -1.145590 52 1 0 -0.398663 2.734906 -1.443616 53 1 0 -5.078684 -1.565542 1.537893 54 1 0 -5.955802 -0.630861 0.296014 55 1 0 1.564191 4.447425 0.179529 56 1 0 -3.879696 -0.539713 -1.077252 57 1 0 1.753659 3.198896 -2.603772 58 1 0 -5.082329 -3.274679 -0.510146 59 1 0 4.125507 2.825762 -2.162532 60 1 0 -2.981655 -4.240133 -0.690149 61 1 0 3.779336 2.342402 0.609662 62 1 0 -1.832758 -1.552235 -1.591540 63 1 0 5.375095 -4.286436 -0.503544 64 1 0 4.427243 -3.693242 -1.783522 65 1 0 1.780629 -0.142347 3.571867 66 1 0 0.610018 -0.019375 2.311658 67 1 0 2.443668 5.258695 -3.090659 68 1 0 -4.836678 -1.548768 -2.706883 69 1 0 3.981197 5.115915 -1.067970 70 1 0 -3.661238 -3.571186 -3.136769 71 1 0 -1.014218 2.312218 2.894887 72 1 0 -6.174462 3.084449 1.080879 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0890198 0.0578388 0.0424232 724 basis functions, 1392 primitive gaussians, 724 cartesian basis functions 172 alpha electrons 172 beta electrons nuclear repulsion energy 6673.7908637904 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2936.11582570 A.U. after 12 cycles Convg = 0.9257D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.014180436 RMS 0.001585948 Step number 41 out of a maximum of 413 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.27D+00 RLast= 4.26D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00155 0.00320 0.00338 0.00416 0.00517 Eigenvalues --- 0.00753 0.00893 0.01007 0.01140 0.01300 Eigenvalues --- 0.01408 0.01443 0.01504 0.01681 0.01872 Eigenvalues --- 0.01931 0.01966 0.02012 0.02054 0.02068 Eigenvalues --- 0.02100 0.02123 0.02171 0.02217 0.02250 Eigenvalues --- 0.02302 0.02348 0.02454 0.02510 0.02599 Eigenvalues --- 0.02636 0.02736 0.03073 0.03103 0.03181 Eigenvalues --- 0.03271 0.03367 0.03479 0.03738 0.03822 Eigenvalues --- 0.03953 0.04147 0.04255 0.04457 0.04642 Eigenvalues --- 0.04751 0.04959 0.05058 0.05143 0.05175 Eigenvalues --- 0.05330 0.05380 0.05487 0.05541 0.05551 Eigenvalues --- 0.05657 0.05703 0.05852 0.05941 0.05967 Eigenvalues --- 0.06143 0.06239 0.06355 0.06504 0.06959 Eigenvalues --- 0.07041 0.07927 0.08315 0.08448 0.08602 Eigenvalues --- 0.08958 0.09254 0.10210 0.10743 0.11675 Eigenvalues --- 0.11796 0.12044 0.13408 0.13733 0.14114 Eigenvalues --- 0.14191 0.14699 0.14741 0.15311 0.15455 Eigenvalues --- 0.15619 0.15907 0.15960 0.15972 0.15990 Eigenvalues --- 0.15998 0.16002 0.16012 0.16028 0.16044 Eigenvalues --- 0.16051 0.16092 0.16118 0.16224 0.16704 Eigenvalues --- 0.16830 0.17360 0.17572 0.18237 0.18727 Eigenvalues --- 0.19169 0.19519 0.19893 0.20409 0.20566 Eigenvalues --- 0.21511 0.21644 0.22005 0.22267 0.22798 Eigenvalues --- 0.23550 0.23648 0.23734 0.23855 0.24447 Eigenvalues --- 0.24866 0.24924 0.25001 0.25025 0.25067 Eigenvalues --- 0.25418 0.25605 0.26026 0.26194 0.27306 Eigenvalues --- 0.27717 0.27875 0.28374 0.28565 0.29672 Eigenvalues --- 0.30648 0.32065 0.33858 0.33990 0.34023 Eigenvalues --- 0.34177 0.34193 0.34227 0.34235 0.34257 Eigenvalues --- 0.34337 0.34341 0.34851 0.35072 0.35551 Eigenvalues --- 0.36547 0.38067 0.38348 0.38895 0.39395 Eigenvalues --- 0.39657 0.39940 0.40581 0.40803 0.41410 Eigenvalues --- 0.41666 0.41818 0.43355 0.43608 0.43692 Eigenvalues --- 0.43831 0.43897 0.44069 0.44392 0.44710 Eigenvalues --- 0.44831 0.45196 0.46157 0.48148 0.49517 Eigenvalues --- 0.49916 0.50459 0.51027 0.51177 0.51281 Eigenvalues --- 0.51425 0.51580 0.51991 0.52555 0.53581 Eigenvalues --- 0.54790 0.55601 0.55759 0.57042 0.60387 Eigenvalues --- 0.60954 0.61044 0.61341 0.63309 0.64697 Eigenvalues --- 0.66537 0.72630 0.76895 0.78597 0.84918 Eigenvalues --- 0.92173 0.94261 0.96164 0.96875 0.98960 Eigenvalues --- 0.99359 1.00479 1.31974 2.46135 175.05393 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.899 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.33264 -0.33264 Cosine: 0.899 > 0.500 Length: 1.112 GDIIS step was calculated using 2 of the last 41 vectors. Iteration 1 RMS(Cart)= 0.13060141 RMS(Int)= 0.00379977 Iteration 2 RMS(Cart)= 0.02371625 RMS(Int)= 0.00036199 Iteration 3 RMS(Cart)= 0.00014182 RMS(Int)= 0.00036012 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00036012 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63363 0.00022 0.00016 -0.00061 -0.00045 2.63318 R2 2.61281 0.00020 0.00035 0.00181 0.00218 2.61499 R3 2.04632 0.00038 -0.00020 -0.00022 -0.00042 2.04590 R4 2.64801 -0.00090 -0.00038 -0.00302 -0.00342 2.64459 R5 2.04851 -0.00028 0.00030 0.00004 0.00034 2.04886 R6 2.56068 0.00022 0.00040 0.00136 0.00178 2.56246 R7 2.04849 0.00032 0.00020 0.00149 0.00169 2.05018 R8 2.61699 0.00009 -0.00018 0.00055 0.00036 2.61735 R9 2.56617 -0.00091 -0.00085 -0.00318 -0.00403 2.56214 R10 2.04325 -0.00038 -0.00000 -0.00121 -0.00121 2.04204 R11 2.53994 -0.00048 0.00008 0.00088 0.00096 2.54090 R12 2.52806 0.00014 -0.00019 -0.00075 -0.00093 2.52714 R13 2.05274 0.00023 0.00007 0.00065 0.00072 2.05346 R14 2.47669 -0.00024 -0.00052 -0.00119 -0.00170 2.47498 R15 2.61383 0.00098 0.00023 0.00272 0.00296 2.61679 R16 2.04490 -0.00005 0.00006 0.00000 0.00007 2.04497 R17 2.86619 -0.00063 -0.00142 -0.00742 -0.00884 2.85735 R18 2.75497 -0.00035 -0.00090 -0.00464 -0.00554 2.74943 R19 2.06284 0.00017 -0.00009 -0.00039 -0.00048 2.06236 R20 2.06484 0.00001 0.00038 0.00120 0.00158 2.06643 R21 2.86341 -0.00140 -0.00005 0.00042 0.00037 2.86378 R22 2.73655 -0.00122 0.00048 0.00005 0.00053 2.73708 R23 2.06270 0.00022 -0.00022 -0.00013 -0.00035 2.06235 R24 2.06769 -0.00028 -0.00001 -0.00052 -0.00053 2.06715 R25 2.87097 -0.00056 -0.00068 -0.00344 -0.00412 2.86685 R26 2.66201 0.00006 -0.00017 -0.00072 -0.00090 2.66111 R27 2.64677 0.00004 0.00024 0.00101 0.00122 2.64799 R28 2.62313 -0.00019 -0.00019 -0.00092 -0.00112 2.62202 R29 2.60860 -0.00186 -0.00019 -0.00341 -0.00360 2.60501 R30 2.52951 -0.00017 0.00102 0.00393 0.00494 2.53445 R31 2.52079 -0.00020 0.00015 0.00029 0.00044 2.52123 R32 2.61862 0.00027 -0.00050 -0.00175 -0.00226 2.61636 R33 2.89940 -0.00012 -0.00019 -0.00195 -0.00202 2.89738 R34 2.69774 0.00197 0.00098 0.00355 0.00468 2.70241 R35 2.07583 0.00003 -0.00034 -0.00096 -0.00131 2.07452 R36 2.92074 0.00123 0.00071 0.00217 0.00284 2.92359 R37 2.70457 -0.00030 0.00022 0.00117 0.00141 2.70598 R38 2.08003 0.00040 0.00011 0.00107 0.00118 2.08121 R39 2.92904 -0.00168 -0.00072 -0.00156 -0.00232 2.92672 R40 2.68021 -0.00015 -0.00000 -0.00044 -0.00044 2.67977 R41 2.07734 -0.00014 -0.00005 -0.00060 -0.00065 2.07669 R42 2.99048 0.00039 -0.00021 -0.00284 -0.00311 2.98737 R43 2.67218 -0.00126 0.00022 0.00254 0.00276 2.67494 R44 2.06634 -0.00034 -0.00041 -0.00090 -0.00132 2.06502 R45 2.93000 -0.00134 -0.00024 -0.00029 -0.00070 2.92929 R46 2.66052 0.00050 -0.00006 0.00202 0.00197 2.66249 R47 2.07820 -0.00021 0.00003 -0.00053 -0.00050 2.07770 R48 2.91404 -0.00050 0.00236 0.00774 0.01010 2.92414 R49 2.64057 0.00074 0.00047 -0.00005 0.00041 2.64098 R50 2.07824 -0.00031 -0.00065 -0.00211 -0.00276 2.07549 R51 2.73290 0.00073 -0.00022 0.00144 0.00122 2.73412 R52 2.71433 0.00180 0.00095 0.00278 0.00368 2.71801 R53 2.06659 -0.00009 0.00001 -0.00041 -0.00040 2.06619 R54 2.80344 0.00006 -0.00024 0.00277 0.00253 2.80597 R55 2.65204 -0.00309 -0.00080 -0.00721 -0.00790 2.64414 R56 2.07657 0.00009 -0.00002 0.00029 0.00027 2.07684 R57 2.55473 0.00412 0.00085 0.00890 0.00974 2.56447 R58 2.31103 -0.00140 -0.00047 -0.00302 -0.00349 2.30754 R59 1.91910 -0.00048 0.00035 0.00042 0.00077 1.91987 R60 1.91688 -0.00061 0.00031 0.00012 0.00044 1.91732 R61 1.91181 0.00030 0.00040 0.00154 0.00195 1.91375 R62 1.91205 -0.00009 0.00020 0.00039 0.00059 1.91264 R63 1.83408 -0.00026 -0.00004 -0.00057 -0.00061 1.83347 R64 1.83617 0.00030 0.00015 0.00053 0.00068 1.83685 R65 1.84401 0.00007 0.00031 0.00146 0.00177 1.84577 R66 1.85156 -0.00077 0.00078 0.00218 0.00296 1.85452 R67 3.04136 0.00013 0.00011 0.00246 0.00258 3.04394 R68 1.84015 -0.00002 -0.00017 -0.00045 -0.00062 1.83953 R69 3.02536 -0.00074 -0.00008 0.00003 -0.00005 3.02532 R70 1.83812 0.00009 0.00010 0.00051 0.00062 1.83874 R71 2.79156 -0.00117 0.00019 -0.00163 -0.00144 2.79012 R72 2.78996 0.00020 -0.00022 0.00060 0.00037 2.79033 R73 3.01866 -0.00193 -0.00010 -0.00244 -0.00253 3.01613 R74 3.03449 -0.00003 -0.00032 0.00006 -0.00026 3.03423 R75 3.05952 0.00526 -0.00309 0.00357 0.00048 3.06000 R76 3.08111 0.00067 -0.00016 0.00204 0.00189 3.08300 A1 2.08436 0.00000 -0.00025 -0.00109 -0.00137 2.08299 A2 2.11509 -0.00025 0.00080 0.00043 0.00123 2.11632 A3 2.08362 0.00025 -0.00057 0.00077 0.00021 2.08384 A4 2.09274 0.00013 -0.00084 -0.00143 -0.00234 2.09040 A5 2.11952 -0.00004 0.00024 -0.00112 -0.00087 2.11865 A6 2.07071 -0.00009 0.00072 0.00262 0.00334 2.07405 A7 2.09172 -0.00042 0.00056 0.00121 0.00171 2.09344 A8 2.15861 0.00048 -0.00005 0.00080 0.00070 2.15930 A9 2.03257 -0.00004 -0.00050 -0.00159 -0.00214 2.03043 A10 2.09902 0.00028 -0.00040 -0.00064 -0.00109 2.09792 A11 2.18423 -0.00047 -0.00191 -0.00680 -0.00869 2.17554 A12 1.99985 0.00019 0.00227 0.00751 0.00980 2.00964 A13 2.23529 0.00060 0.00056 0.00241 0.00292 2.23821 A14 2.01970 -0.00055 -0.00031 -0.00269 -0.00298 2.01673 A15 2.02818 -0.00005 -0.00023 0.00026 0.00005 2.02822 A16 1.99337 -0.00014 -0.00011 -0.00126 -0.00137 1.99200 A17 2.17591 -0.00002 -0.00025 -0.00106 -0.00131 2.17460 A18 2.11373 0.00018 0.00035 0.00243 0.00277 2.11650 A19 1.89686 0.00496 0.00300 0.00259 0.00558 1.90244 A20 1.93999 -0.00323 0.00114 -0.00806 -0.00692 1.93307 A21 1.92955 0.00040 -0.00186 0.00393 0.00206 1.93162 A22 1.86209 -0.00299 -0.00086 -0.00405 -0.00491 1.85718 A23 1.90856 0.00026 -0.00194 0.00332 0.00137 1.90993 A24 1.92516 0.00062 0.00055 0.00217 0.00272 1.92788 A25 1.91766 0.00078 -0.00233 -0.01041 -0.01273 1.90493 A26 1.94215 -0.00266 0.00122 0.00312 0.00432 1.94647 A27 1.91675 0.00221 0.00066 0.00597 0.00659 1.92334 A28 1.83346 0.00046 0.00029 0.00215 0.00246 1.83592 A29 1.94193 -0.00106 0.00010 -0.00194 -0.00182 1.94011 A30 1.91079 0.00012 0.00005 0.00089 0.00091 1.91170 A31 2.07106 -0.00014 0.00133 0.00283 0.00399 2.07504 A32 2.04714 0.00018 0.00228 0.00606 0.00828 2.05542 A33 2.16472 -0.00004 -0.00370 -0.00925 -0.01301 2.15172 A34 2.01506 0.00035 0.00005 0.00106 0.00105 2.01610 A35 2.32800 -0.00045 0.00002 -0.00069 -0.00061 2.32739 A36 1.94011 0.00009 -0.00007 -0.00036 -0.00043 1.93968 A37 2.13705 0.00007 0.00109 0.00423 0.00537 2.14241 A38 2.07912 -0.00012 -0.00024 -0.00073 -0.00106 2.07806 A39 2.06521 0.00008 -0.00085 -0.00369 -0.00450 2.06071 A40 2.21588 -0.00033 0.00042 -0.00013 0.00023 2.21611 A41 1.83368 0.00006 -0.00006 0.00005 -0.00003 1.83366 A42 2.23356 0.00028 -0.00036 0.00014 -0.00016 2.23340 A43 1.99531 -0.00175 -0.00125 0.00452 0.00333 1.99864 A44 1.89001 0.00256 -0.00017 0.00788 0.00776 1.89777 A45 1.92472 -0.00062 0.00035 -0.00641 -0.00606 1.91866 A46 1.81358 -0.00024 0.00050 0.00331 0.00364 1.81722 A47 1.90054 -0.00006 0.00046 -0.00255 -0.00212 1.89842 A48 1.93720 0.00019 0.00013 -0.00643 -0.00630 1.93090 A49 2.06028 0.00029 0.00418 0.01217 0.01654 2.07681 A50 1.90248 -0.00216 -0.00117 -0.00755 -0.00874 1.89374 A51 1.88845 0.00123 -0.00222 -0.00507 -0.00735 1.88110 A52 1.81534 0.00032 0.00191 0.00555 0.00716 1.82250 A53 1.89489 -0.00025 -0.00253 -0.00365 -0.00615 1.88875 A54 1.89681 0.00054 -0.00022 -0.00197 -0.00220 1.89461 A55 1.77019 0.00011 -0.00030 -0.00761 -0.00822 1.76197 A56 1.92187 -0.00064 -0.00068 -0.00474 -0.00530 1.91657 A57 1.92053 0.00034 0.00049 0.00360 0.00416 1.92469 A58 1.96635 -0.00067 -0.00030 0.00144 0.00122 1.96757 A59 1.93320 0.00082 0.00019 0.00404 0.00427 1.93747 A60 1.94439 0.00004 0.00053 0.00243 0.00290 1.94728 A61 1.79366 -0.00137 -0.00018 0.00039 -0.00030 1.79337 A62 2.00246 0.00065 -0.00141 -0.00029 -0.00164 2.00082 A63 1.95014 0.00088 0.00340 0.00920 0.01275 1.96288 A64 1.94165 0.00168 -0.00343 -0.00698 -0.01025 1.93140 A65 1.91198 -0.00046 0.00105 0.00252 0.00363 1.91561 A66 1.86380 -0.00132 0.00063 -0.00450 -0.00397 1.85983 A67 1.80075 0.00079 -0.00030 -0.00221 -0.00311 1.79764 A68 1.91352 -0.00092 -0.00057 -0.00287 -0.00327 1.91024 A69 1.96946 0.00049 0.00018 0.00691 0.00725 1.97671 A70 1.87674 0.00023 0.00007 0.00011 0.00032 1.87706 A71 1.94899 -0.00065 0.00021 -0.00107 -0.00065 1.94834 A72 1.94704 0.00009 0.00036 -0.00123 -0.00099 1.94604 A73 1.76212 0.00072 -0.00210 -0.00162 -0.00419 1.75793 A74 1.97124 0.00142 -0.00231 0.00134 -0.00088 1.97037 A75 1.90754 -0.00096 0.00167 0.00539 0.00715 1.91469 A76 1.97182 -0.00128 0.00678 0.01196 0.01898 1.99079 A77 1.90412 -0.00037 -0.00175 -0.00894 -0.01059 1.89353 A78 1.93869 0.00042 -0.00225 -0.00775 -0.01005 1.92865 A79 2.02896 -0.00595 -0.00026 -0.00933 -0.00942 2.01954 A80 1.85836 0.00005 -0.00024 -0.00133 -0.00209 1.85626 A81 1.89423 0.00141 -0.00050 0.00575 0.00538 1.89961 A82 1.88200 0.00457 -0.00131 0.00860 0.00751 1.88951 A83 1.85622 0.00095 0.00103 0.00075 0.00169 1.85791 A84 1.94550 -0.00107 0.00139 -0.00474 -0.00323 1.94227 A85 2.03529 -0.00040 -0.00203 -0.01168 -0.01352 2.02177 A86 1.81295 0.00036 -0.00211 -0.00370 -0.00607 1.80688 A87 1.92315 0.00012 0.00330 0.01242 0.01570 1.93885 A88 1.88405 -0.00133 0.00226 0.00427 0.00653 1.89057 A89 1.86714 0.00075 -0.00067 -0.00345 -0.00412 1.86302 A90 1.94148 0.00048 -0.00082 0.00251 0.00179 1.94327 A91 2.04946 -0.00022 -0.00312 -0.00885 -0.01200 2.03747 A92 2.07180 -0.00019 0.00113 0.00139 0.00249 2.07429 A93 2.16187 0.00041 0.00197 0.00737 0.00931 2.17119 A94 1.96962 0.00056 -0.00012 0.00531 0.00509 1.97472 A95 2.01292 -0.00050 0.00247 0.00628 0.00866 2.02158 A96 1.98457 0.00043 0.00004 0.00518 0.00509 1.98967 A97 2.02067 0.00053 0.00099 0.00316 0.00030 2.02097 A98 2.19280 -0.00093 -0.00657 -0.02735 -0.03772 2.15508 A99 2.04032 0.00041 -0.00040 -0.00279 -0.00735 2.03297 A100 2.07286 -0.00031 -0.00021 -0.00203 -0.00233 2.07054 A101 1.94781 -0.00021 -0.00050 -0.00096 -0.00154 1.94627 A102 1.81226 0.00024 0.00018 0.00118 0.00133 1.81360 A103 1.84528 -0.00026 0.00013 0.00026 0.00036 1.84564 A104 2.24497 -0.00045 -0.00112 0.00014 -0.00098 2.24398 A105 2.19152 0.00077 0.00096 -0.00010 0.00086 2.19238 A106 2.12679 0.00014 -0.00026 -0.00127 -0.00156 2.12524 A107 2.08789 0.00003 -0.00246 -0.00732 -0.00978 2.07811 A108 2.06613 -0.00012 0.00269 0.00812 0.01081 2.07693 A109 1.90760 -0.00003 0.00056 0.00336 0.00392 1.91153 A110 1.92203 -0.00139 -0.00232 -0.00432 -0.00664 1.91539 A111 1.85767 0.00030 -0.00059 -0.00117 -0.00176 1.85591 A112 1.85737 0.00032 0.00139 -0.00123 0.00016 1.85753 A113 1.99272 -0.00050 0.00046 -0.00208 -0.00162 1.99109 A114 1.94065 -0.00014 -0.00005 -0.00164 -0.00168 1.93897 A115 1.91612 -0.00129 0.00097 -0.00016 0.00019 1.91630 A116 1.80302 0.00080 -0.00201 0.00409 0.00184 1.80486 A117 2.10224 0.01418 0.00507 0.02012 0.02519 2.12743 A118 2.09464 0.00236 -0.00007 -0.00328 -0.00335 2.09129 A119 2.31285 0.00491 0.00615 0.00356 0.00970 2.32255 A120 1.95953 -0.00031 -0.00128 -0.00218 -0.00348 1.95605 A121 1.80951 0.00011 0.00124 0.01567 0.01690 1.82641 A122 1.81254 0.00186 0.00064 -0.00388 -0.00317 1.80937 A123 2.06701 0.00263 0.00007 -0.00107 -0.00101 2.06600 A124 2.02488 0.00128 0.00213 0.00829 0.01039 2.03528 A125 1.75804 -0.00601 -0.00285 -0.01732 -0.02014 1.73789 A126 2.03276 0.00040 -0.00058 -0.00198 -0.00257 2.03019 A127 1.83107 -0.00479 -0.00087 -0.00292 -0.00381 1.82726 A128 1.72897 -0.00112 0.00045 0.00118 0.00163 1.73060 A129 2.02695 0.00188 0.00049 -0.00138 -0.00091 2.02604 A130 2.03248 -0.00109 0.00038 0.00071 0.00109 2.03357 A131 1.76866 0.00448 0.00011 0.00529 0.00539 1.77405 D1 -0.02705 -0.00028 0.00193 -0.01636 -0.01444 -0.04148 D2 3.13722 -0.00033 -0.00294 -0.01963 -0.02261 3.11460 D3 3.09847 0.00018 0.00028 -0.00841 -0.00810 3.09036 D4 -0.02046 0.00012 -0.00460 -0.01167 -0.01628 -0.03674 D5 0.00261 -0.00017 -0.00217 -0.00083 -0.00297 -0.00036 D6 3.11763 0.00063 -0.00173 0.01854 0.01685 3.13448 D7 -3.12320 -0.00061 -0.00055 -0.00864 -0.00919 -3.13239 D8 -0.00818 0.00019 -0.00011 0.01073 0.01063 0.00245 D9 0.02145 0.00051 0.00161 0.02782 0.02946 0.05091 D10 3.13918 0.00040 -0.00455 0.01142 0.00667 -3.13734 D11 3.14100 0.00056 0.00634 0.03095 0.03738 -3.10480 D12 -0.02446 0.00046 0.00018 0.01455 0.01459 -0.00987 D13 0.02825 0.00039 -0.00121 0.00648 0.00525 0.03349 D14 3.09462 0.00095 -0.00167 -0.00061 -0.00227 3.09235 D15 -3.08865 -0.00036 -0.00163 -0.01156 -0.01318 -3.10183 D16 -0.02227 0.00020 -0.00209 -0.01865 -0.02070 -0.04297 D17 0.00853 -0.00030 -0.00497 -0.02243 -0.02743 -0.01889 D18 -3.10747 -0.00019 0.00162 -0.00509 -0.00363 -3.11110 D19 -3.11772 -0.00077 -0.00040 -0.02843 -0.02882 3.13664 D20 0.04947 -0.00066 0.00619 -0.01109 -0.00502 0.04444 D21 -0.03396 -0.00016 0.00488 0.00548 0.01031 -0.02365 D22 -3.10123 -0.00072 0.00554 0.01312 0.01868 -3.08256 D23 3.09384 0.00027 0.00077 0.01076 0.01143 3.10527 D24 0.02656 -0.00030 0.00143 0.01840 0.01980 0.04636 D25 -0.01392 -0.00059 0.00221 -0.00102 0.00119 -0.01274 D26 3.13310 0.00003 0.00014 0.00294 0.00308 3.13619 D27 0.01153 0.00062 -0.00069 0.02062 0.01993 0.03146 D28 -3.13551 -0.00000 0.00138 0.01664 0.01801 -3.11750 D29 0.00152 -0.00001 0.00157 0.00170 0.00327 0.00480 D30 -3.12005 -0.00086 0.00213 -0.00503 -0.00289 -3.12294 D31 -0.00824 -0.00069 0.00058 -0.00783 -0.00724 -0.01548 D32 -3.09440 -0.00182 0.00125 -0.01352 -0.01227 -3.10667 D33 3.11412 0.00013 0.00004 -0.00140 -0.00135 3.11276 D34 0.02796 -0.00101 0.00071 -0.00709 -0.00638 0.02158 D35 3.09603 0.00430 0.00948 0.06969 0.07917 -3.10799 D36 1.08378 0.00393 0.00971 0.05780 0.06752 1.15130 D37 -1.03899 0.00245 0.00945 0.06464 0.07409 -0.96490 D38 -1.14297 0.00181 0.01090 0.06168 0.07257 -1.07040 D39 3.12797 0.00144 0.01112 0.04978 0.06092 -3.09430 D40 1.00519 -0.00005 0.01086 0.05663 0.06749 1.07268 D41 1.00118 0.00062 0.01109 0.06160 0.07268 1.07386 D42 -1.01106 0.00026 0.01132 0.04971 0.06103 -0.95003 D43 -3.13384 -0.00123 0.01106 0.05655 0.06760 -3.06624 D44 -1.96018 -0.00312 0.01363 0.08562 0.09924 -1.86094 D45 2.22968 -0.00029 0.01115 0.09605 0.10720 2.33689 D46 0.14765 0.00054 0.01204 0.09399 0.10603 0.25369 D47 3.11086 -0.00061 -0.00059 0.00648 0.00581 3.11668 D48 1.04668 0.00047 -0.00498 -0.00312 -0.00798 1.03871 D49 -1.01319 0.00032 -0.00278 0.00629 0.00347 -1.00972 D50 1.08774 -0.00008 -0.00026 0.00834 0.00802 1.09575 D51 -0.97645 0.00100 -0.00465 -0.00126 -0.00577 -0.98222 D52 -3.03632 0.00085 -0.00245 0.00815 0.00568 -3.03064 D53 -1.03083 0.00003 -0.00157 0.00113 -0.00054 -1.03136 D54 -3.09501 0.00111 -0.00596 -0.00848 -0.01433 -3.10933 D55 1.12830 0.00096 -0.00376 0.00094 -0.00288 1.12542 D56 1.38951 0.00562 -0.00351 -0.01248 -0.01597 1.37354 D57 -2.80303 0.00314 -0.00310 -0.01295 -0.01604 -2.81906 D58 -0.73704 0.00301 -0.00281 -0.01163 -0.01446 -0.75150 D59 2.87116 0.00020 -0.01275 -0.06537 -0.07817 2.79298 D60 -0.28093 0.00024 -0.01590 -0.07450 -0.09041 -0.37135 D61 -0.29570 0.00009 -0.01925 -0.08254 -0.10178 -0.39748 D62 2.83539 0.00013 -0.02240 -0.09167 -0.11402 2.72138 D63 3.09880 0.00104 -0.00130 0.02090 0.01960 3.11840 D64 0.02296 0.00046 -0.00129 0.02448 0.02320 0.04615 D65 -0.04927 0.00049 -0.00190 0.02207 0.02017 -0.02910 D66 -3.12511 -0.00009 -0.00190 0.02566 0.02377 -3.10134 D67 -0.02691 -0.00042 0.00303 -0.00351 -0.00047 -0.02738 D68 3.12573 -0.00157 0.00311 -0.00892 -0.00581 3.11992 D69 3.11973 0.00001 0.00350 -0.00442 -0.00091 3.11882 D70 -0.01081 -0.00114 0.00358 -0.00984 -0.00626 -0.01707 D71 -3.12942 0.00126 -0.00260 0.00403 0.00143 -3.12799 D72 0.00590 0.00072 -0.00319 0.00518 0.00198 0.00789 D73 2.87598 -0.00022 0.00373 0.00196 0.00573 2.88171 D74 0.55439 -0.00095 0.00130 -0.01775 -0.01649 0.53790 D75 -0.33086 0.00035 0.00374 -0.00150 0.00228 -0.32858 D76 -2.65245 -0.00038 0.00132 -0.02121 -0.01994 -2.67239 D77 -0.00533 -0.00002 -0.00101 -0.02289 -0.02389 -0.02922 D78 -3.08389 -0.00058 -0.00107 -0.01975 -0.02083 -3.10472 D79 0.01020 -0.00008 -0.00205 -0.01754 -0.01960 -0.00939 D80 3.13827 0.00132 -0.00214 -0.01091 -0.01305 3.12522 D81 0.01098 0.00106 -0.00245 0.01017 0.00771 0.01869 D82 3.09934 0.00209 -0.00317 0.01564 0.01247 3.11181 D83 -3.11942 -0.00010 -0.00238 0.00468 0.00229 -3.11713 D84 -0.03106 0.00094 -0.00310 0.01015 0.00705 -0.02401 D85 -2.73790 -0.00281 0.00066 -0.02582 -0.02510 -2.76299 D86 1.45935 -0.00182 0.00147 -0.02133 -0.01987 1.43948 D87 -0.69058 -0.00167 0.00093 -0.02363 -0.02274 -0.71331 D88 -0.68150 -0.00077 0.00012 -0.01179 -0.01153 -0.69303 D89 -2.76744 0.00022 0.00093 -0.00730 -0.00630 -2.77374 D90 1.36582 0.00037 0.00039 -0.00960 -0.00917 1.35665 D91 1.38410 -0.00070 0.00074 -0.01868 -0.01789 1.36620 D92 -0.70184 0.00029 0.00155 -0.01419 -0.01267 -0.71451 D93 -2.85176 0.00044 0.00101 -0.01649 -0.01553 -2.86730 D94 2.71436 -0.00059 -0.00814 -0.00876 -0.01694 2.69742 D95 0.58643 0.00030 -0.00687 -0.01975 -0.02676 0.55966 D96 -1.45375 0.00042 -0.00774 -0.01556 -0.02333 -1.47708 D97 -2.50791 0.00302 0.00798 0.03082 0.03875 -2.46916 D98 1.66519 0.00153 0.01310 0.03928 0.05236 1.71755 D99 -0.45946 0.00211 0.01065 0.03825 0.04882 -0.41064 D100 -0.39820 0.00067 0.01042 0.03280 0.04333 -0.35486 D101 -2.50828 -0.00082 0.01554 0.04125 0.05695 -2.45134 D102 1.65025 -0.00024 0.01309 0.04022 0.05341 1.70365 D103 1.61937 0.00133 0.01000 0.03167 0.04163 1.66099 D104 -0.49072 -0.00015 0.01512 0.04013 0.05524 -0.43548 D105 -2.61537 0.00043 0.01268 0.03910 0.05170 -2.56367 D106 3.01916 -0.00108 0.00328 -0.00423 -0.00105 3.01812 D107 0.80679 -0.00040 -0.00223 -0.01797 -0.02035 0.78644 D108 -1.20942 -0.00051 -0.00018 -0.01567 -0.01588 -1.22530 D109 0.52746 0.00079 0.00604 0.03559 0.04158 0.56903 D110 -1.46794 0.00053 0.00636 0.03777 0.04411 -1.42383 D111 2.63356 0.00076 0.00620 0.03652 0.04261 2.67617 D112 2.58144 -0.00019 0.00493 0.02628 0.03119 2.61263 D113 0.58604 -0.00045 0.00525 0.02846 0.03373 0.61977 D114 -1.59565 -0.00022 0.00509 0.02722 0.03223 -1.56342 D115 -1.51064 -0.00000 0.00555 0.03378 0.03937 -1.47127 D116 2.77715 -0.00027 0.00587 0.03596 0.04190 2.81905 D117 0.59546 -0.00003 0.00571 0.03471 0.04040 0.63587 D118 -2.76935 -0.00021 -0.00779 -0.01536 -0.02326 -2.79261 D119 1.55159 0.00042 -0.00683 -0.00401 -0.01073 1.54086 D120 -0.63344 -0.00019 -0.00727 -0.01242 -0.01969 -0.65314 D121 -0.10611 0.00019 -0.01403 -0.03124 -0.04517 -0.15128 D122 -2.21647 0.00059 -0.01969 -0.04510 -0.06473 -2.28120 D123 1.89913 -0.00025 -0.01636 -0.04004 -0.05642 1.84271 D124 2.04515 0.00100 -0.01767 -0.03502 -0.05263 1.99252 D125 -0.06521 0.00140 -0.02333 -0.04888 -0.07219 -0.13740 D126 -2.23279 0.00056 -0.02001 -0.04382 -0.06388 -2.29667 D127 -2.18143 0.00011 -0.01833 -0.04322 -0.06144 -2.24287 D128 1.99139 0.00051 -0.02399 -0.05708 -0.08100 1.91039 D129 -0.17619 -0.00033 -0.02066 -0.05202 -0.07269 -0.24888 D130 0.46979 -0.00011 -0.00745 -0.08443 -0.09205 0.37774 D131 -1.55684 0.00004 -0.00382 -0.07983 -0.08347 -1.64031 D132 2.64081 0.00046 -0.00353 -0.07615 -0.07971 2.56111 D133 1.89241 0.00196 -0.01200 -0.04436 -0.05639 1.83601 D134 -0.20417 -0.00018 -0.00997 -0.04852 -0.05856 -0.26273 D135 -2.30051 0.00030 -0.01122 -0.04525 -0.05644 -2.35695 D136 -2.36896 0.00138 -0.01276 -0.04858 -0.06139 -2.43035 D137 1.81764 -0.00076 -0.01074 -0.05274 -0.06355 1.75409 D138 -0.27870 -0.00028 -0.01198 -0.04947 -0.06143 -0.34013 D139 -0.22759 0.00123 -0.01214 -0.05072 -0.06282 -0.29041 D140 -2.32417 -0.00091 -0.01011 -0.05487 -0.06498 -2.38916 D141 1.86267 -0.00043 -0.01135 -0.05160 -0.06286 1.79981 D142 -0.52880 -0.00012 0.00381 -0.00827 -0.00473 -0.53353 D143 -2.47483 -0.00071 0.00441 -0.00438 0.00030 -2.47453 D144 1.66578 -0.00010 0.00387 -0.00234 0.00152 1.66730 D145 2.66256 -0.00197 0.01395 0.01819 0.03220 2.69476 D146 0.59247 -0.00034 0.01375 0.02195 0.03568 0.62816 D147 -1.48857 -0.00116 0.01426 0.01501 0.02931 -1.45926 D148 -1.51067 -0.00046 0.01319 0.02452 0.03776 -1.47291 D149 2.70243 0.00117 0.01299 0.02828 0.04124 2.74367 D150 0.62139 0.00035 0.01350 0.02134 0.03486 0.65626 D151 0.65476 -0.00109 0.01375 0.01625 0.03007 0.68483 D152 -1.41532 0.00054 0.01355 0.02001 0.03355 -1.38177 D153 2.78682 -0.00028 0.01406 0.01307 0.02718 2.81400 D154 -0.22221 0.00064 0.00999 0.13798 0.14779 -0.07442 D155 -2.20864 -0.00036 0.00972 0.13138 0.14125 -2.06740 D156 1.92820 0.00074 0.00873 0.14017 0.14893 2.07713 D157 -1.07800 -0.00029 -0.00901 0.00165 -0.00716 -1.08516 D158 2.12920 -0.00159 -0.00819 -0.00510 -0.01308 2.11612 D159 1.00582 -0.00067 -0.01049 0.00032 -0.01038 0.99544 D160 -2.07017 -0.00196 -0.00966 -0.00643 -0.01630 -2.08647 D161 3.09452 0.00097 -0.00898 -0.00036 -0.00932 3.08520 D162 0.01853 -0.00033 -0.00815 -0.00710 -0.01524 0.00329 D163 -0.23685 -0.00017 0.01067 0.04422 0.05487 -0.18198 D164 -2.42594 0.00427 0.01191 0.05119 0.06307 -2.36287 D165 1.82603 0.00098 0.01067 0.04776 0.05832 1.88435 D166 0.65899 -0.00017 0.02525 0.06328 0.08866 0.74765 D167 -2.55521 0.00038 0.02470 0.05607 0.08085 -2.47436 D168 2.69011 -0.00091 0.02297 0.05451 0.07739 2.76751 D169 -0.52409 -0.00036 0.02241 0.04730 0.06959 -0.45450 D170 -1.50209 -0.00065 0.02285 0.05788 0.08074 -1.42134 D171 1.56689 -0.00010 0.02229 0.05066 0.07294 1.63983 D172 -0.88919 0.00064 -0.00704 -0.00159 -0.00845 -0.89764 D173 -3.06048 0.00160 -0.00466 0.01197 0.00743 -3.05305 D174 1.17928 0.00123 -0.00476 0.01217 0.00746 1.18675 D175 -3.04915 -0.00053 0.00585 0.00311 0.00823 -3.04092 D176 -0.17498 -0.00041 -0.02729 -0.11719 -0.14379 -0.31877 D177 0.10353 -0.00057 0.00917 0.01280 0.02127 0.12480 D178 2.97770 -0.00045 -0.02397 -0.10750 -0.13074 2.84696 D179 2.90273 0.00066 0.00776 0.03302 0.04079 2.94352 D180 0.65145 -0.00253 0.00759 0.02442 0.03198 0.68343 D181 -1.17960 0.00333 0.01006 0.03930 0.04938 -1.13022 D182 -0.03534 -0.00016 -0.00752 -0.04061 -0.04813 -0.08347 D183 -2.30301 0.00117 -0.00699 -0.03467 -0.04167 -2.34468 D184 2.15827 -0.00211 -0.00704 -0.03997 -0.04701 2.11127 D185 2.35904 0.00170 -0.02247 -0.13591 -0.15830 2.20074 D186 0.17524 0.00024 -0.02187 -0.14536 -0.16720 0.00804 D187 -2.05193 0.00182 -0.02234 -0.14118 -0.16362 -2.21555 D188 1.99790 0.00091 -0.00023 0.00011 -0.00011 1.99779 D189 -0.27319 0.00309 0.00093 0.00638 0.00731 -0.26589 D190 -2.49305 -0.00014 0.00005 0.00228 0.00232 -2.49073 D191 -1.86912 0.00195 -0.00096 -0.01134 -0.01228 -1.88140 D192 0.28972 0.00374 -0.00080 -0.01187 -0.01264 0.27708 D193 2.54425 0.00323 -0.00156 -0.02150 -0.02311 2.52114 D194 2.81264 0.00480 0.00655 0.01877 0.02532 2.83796 D195 -1.27674 0.00387 0.00637 0.01754 0.02391 -1.25283 D196 0.93949 0.00907 0.00732 0.02030 0.02763 0.96712 Item Value Threshold Converged? Maximum Force 0.014180 0.002500 NO RMS Force 0.001586 0.001667 YES Maximum Displacement 0.581756 0.010000 NO RMS Displacement 0.137669 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H28N7O14P2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.038585 -4.159212 -0.388702 2 6 0 1.601946 -3.543126 0.726949 3 6 0 -0.199018 -3.738710 -0.843004 4 6 0 -0.305846 -2.096742 0.861498 5 6 0 5.423063 -1.255134 1.473040 6 6 0 2.907526 0.171357 -1.780647 7 6 0 -0.057673 3.520768 -0.904523 8 6 0 -5.029676 -0.768950 0.767311 9 6 0 0.935937 -2.477346 1.342599 10 6 0 4.061402 -1.333677 -0.822651 11 6 0 4.768869 -2.468144 -0.380495 12 6 0 4.166673 -0.200303 -0.005401 13 6 0 1.403175 3.582147 -0.519255 14 6 0 -4.111054 -1.312758 -0.308323 15 6 0 2.362320 3.803685 -1.694734 16 6 0 -4.511098 -2.609805 -1.050710 17 6 0 3.685585 3.260151 -1.101281 18 6 0 -3.128261 -3.357738 -1.216333 19 6 0 3.205966 2.122428 -0.164047 20 6 0 -2.147710 -2.257951 -0.743682 21 6 0 1.592999 -1.836459 2.550505 22 7 0 4.747565 -3.670087 -1.055160 23 7 0 1.181823 -0.585096 2.877061 24 7 0 5.431087 -2.409919 0.784332 25 7 0 4.834897 -0.099787 1.144989 26 7 0 3.261757 -1.080890 -1.928027 27 7 0 3.424928 0.776517 -0.647685 28 7 0 -0.850424 -2.736571 -0.202603 29 8 0 2.428561 5.185320 -2.007186 30 8 0 -5.121692 -2.403975 -2.311068 31 8 0 4.280672 4.251382 -0.296040 32 8 0 -2.902204 -3.799610 -2.522771 33 8 0 -1.053834 1.631920 2.152756 34 8 0 -5.447764 2.746309 1.489176 35 8 0 2.427037 -2.473459 3.174755 36 8 0 -1.371263 0.825724 -0.257913 37 8 0 -4.923505 1.739408 -0.866857 38 8 0 1.791424 2.313039 0.013365 39 8 0 -2.845207 -1.618602 0.287115 40 8 0 -0.858364 3.354373 0.298824 41 8 0 -4.437276 0.422104 1.340297 42 8 0 -3.079087 2.480749 0.877089 43 15 0 -1.558977 1.966603 0.660297 44 15 0 -4.535445 1.819479 0.555563 45 1 0 1.554668 -4.954234 -0.911878 46 1 0 2.558090 -3.862691 1.125915 47 1 0 -0.699574 -4.163288 -1.706836 48 1 0 -0.902001 -1.292299 1.267911 49 1 0 5.970602 -1.265384 2.411597 50 1 0 2.258813 0.710269 -2.458728 51 1 0 -0.377296 4.459553 -1.360134 52 1 0 -0.243044 2.683822 -1.583429 53 1 0 -5.129174 -1.467670 1.599734 54 1 0 -6.017491 -0.556239 0.348297 55 1 0 1.561910 4.377219 0.220884 56 1 0 -3.963359 -0.518947 -1.057304 57 1 0 2.045568 3.208014 -2.562203 58 1 0 -5.198500 -3.228823 -0.468969 59 1 0 4.383743 2.888791 -1.865153 60 1 0 -3.075093 -4.198225 -0.511339 61 1 0 3.739310 2.200203 0.787253 62 1 0 -1.912399 -1.560612 -1.559882 63 1 0 5.480360 -4.307891 -0.757888 64 1 0 4.636098 -3.610021 -2.061829 65 1 0 1.691652 -0.135613 3.627813 66 1 0 0.688897 0.025251 2.237613 67 1 0 2.762955 5.297669 -2.911015 68 1 0 -4.886647 -1.523799 -2.649986 69 1 0 4.023486 5.110566 -0.682929 70 1 0 -3.715607 -3.591438 -3.030829 71 1 0 -1.000133 2.408388 2.737387 72 1 0 -6.123197 3.212702 0.966650 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0890277 0.0572289 0.0419185 724 basis functions, 1392 primitive gaussians, 724 cartesian basis functions 172 alpha electrons 172 beta electrons nuclear repulsion energy 6654.4446308466 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2936.11692792 A.U. after 13 cycles Convg = 0.5940D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.018986729 RMS 0.001857264 Step number 42 out of a maximum of 413 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.07D+00 RLast= 7.24D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00130 0.00328 0.00363 0.00408 0.00533 Eigenvalues --- 0.00754 0.00855 0.00997 0.01139 0.01304 Eigenvalues --- 0.01384 0.01473 0.01500 0.01684 0.01825 Eigenvalues --- 0.01906 0.01943 0.01984 0.02058 0.02061 Eigenvalues --- 0.02078 0.02134 0.02150 0.02207 0.02235 Eigenvalues --- 0.02309 0.02347 0.02402 0.02496 0.02572 Eigenvalues --- 0.02674 0.02790 0.03075 0.03086 0.03227 Eigenvalues --- 0.03267 0.03342 0.03478 0.03770 0.03798 Eigenvalues --- 0.03972 0.04152 0.04240 0.04462 0.04578 Eigenvalues --- 0.04703 0.04918 0.05054 0.05107 0.05181 Eigenvalues --- 0.05353 0.05377 0.05470 0.05528 0.05541 Eigenvalues --- 0.05693 0.05744 0.05868 0.05910 0.05984 Eigenvalues --- 0.06123 0.06252 0.06372 0.06541 0.06995 Eigenvalues --- 0.07071 0.07957 0.08219 0.08426 0.08604 Eigenvalues --- 0.08880 0.09240 0.10134 0.11198 0.11685 Eigenvalues --- 0.11841 0.12173 0.13432 0.13734 0.14113 Eigenvalues --- 0.14216 0.14682 0.14963 0.15375 0.15457 Eigenvalues --- 0.15553 0.15908 0.15967 0.15983 0.15990 Eigenvalues --- 0.15999 0.16003 0.16012 0.16046 0.16051 Eigenvalues --- 0.16058 0.16099 0.16118 0.16222 0.16724 Eigenvalues --- 0.16827 0.17352 0.18037 0.18210 0.18713 Eigenvalues --- 0.19040 0.19589 0.19763 0.20447 0.20643 Eigenvalues --- 0.21201 0.21723 0.22006 0.22190 0.22895 Eigenvalues --- 0.23521 0.23679 0.23722 0.23854 0.24552 Eigenvalues --- 0.24830 0.24980 0.25004 0.25053 0.25203 Eigenvalues --- 0.25371 0.25564 0.26069 0.26187 0.27067 Eigenvalues --- 0.27755 0.27829 0.28323 0.28778 0.29771 Eigenvalues --- 0.30818 0.32509 0.33857 0.33997 0.34058 Eigenvalues --- 0.34180 0.34197 0.34223 0.34234 0.34256 Eigenvalues --- 0.34338 0.34341 0.34808 0.35387 0.35502 Eigenvalues --- 0.36872 0.38184 0.38864 0.38957 0.39596 Eigenvalues --- 0.39865 0.40354 0.40731 0.41318 0.41411 Eigenvalues --- 0.41649 0.43196 0.43471 0.43620 0.43694 Eigenvalues --- 0.43844 0.43935 0.44157 0.44544 0.44784 Eigenvalues --- 0.44946 0.45919 0.47926 0.48672 0.49757 Eigenvalues --- 0.49866 0.50456 0.51024 0.51174 0.51320 Eigenvalues --- 0.51462 0.51602 0.52181 0.53271 0.54332 Eigenvalues --- 0.55368 0.55736 0.56568 0.57485 0.60572 Eigenvalues --- 0.60963 0.61086 0.61491 0.63325 0.64705 Eigenvalues --- 0.66460 0.72600 0.76912 0.78614 0.83897 Eigenvalues --- 0.92687 0.94346 0.96606 0.96918 0.98964 Eigenvalues --- 0.99365 1.00518 1.40700 2.46465 175.89192 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.598 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.92792 0.07208 Cosine: 0.984 > 0.970 Length: 1.016 GDIIS step was calculated using 2 of the last 42 vectors. Iteration 1 RMS(Cart)= 0.30688581 RMS(Int)= 0.00813541 Iteration 2 RMS(Cart)= 0.03101838 RMS(Int)= 0.00027434 Iteration 3 RMS(Cart)= 0.00036491 RMS(Int)= 0.00026095 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00026095 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63318 0.00112 0.00003 0.00034 0.00036 2.63354 R2 2.61499 0.00013 -0.00016 0.00265 0.00251 2.61749 R3 2.04590 0.00059 0.00003 0.00014 0.00017 2.04607 R4 2.64459 0.00038 0.00025 -0.00583 -0.00560 2.63899 R5 2.04886 0.00046 -0.00002 0.00095 0.00093 2.04979 R6 2.56246 0.00027 -0.00013 0.00426 0.00415 2.56661 R7 2.05018 -0.00012 -0.00012 0.00174 0.00162 2.05180 R8 2.61735 0.00124 -0.00003 0.00459 0.00455 2.62190 R9 2.56214 0.00049 0.00029 -0.00667 -0.00638 2.55576 R10 2.04204 0.00004 0.00009 -0.00222 -0.00214 2.03991 R11 2.54090 -0.00055 -0.00007 0.00025 0.00018 2.54108 R12 2.52714 0.00088 0.00007 -0.00025 -0.00018 2.52696 R13 2.05346 0.00003 -0.00005 0.00123 0.00118 2.05463 R14 2.47498 -0.00039 0.00012 -0.00276 -0.00263 2.47235 R15 2.61679 0.00058 -0.00021 0.00670 0.00651 2.62330 R16 2.04497 -0.00023 -0.00000 -0.00061 -0.00062 2.04435 R17 2.85735 -0.00009 0.00064 -0.01194 -0.01130 2.84605 R18 2.74943 -0.00183 0.00040 -0.01214 -0.01174 2.73769 R19 2.06236 0.00031 0.00003 0.00031 0.00034 2.06271 R20 2.06643 -0.00032 -0.00011 0.00210 0.00199 2.06842 R21 2.86378 0.00080 -0.00003 0.00024 0.00021 2.86399 R22 2.73708 -0.00188 -0.00004 -0.00357 -0.00361 2.73347 R23 2.06235 0.00023 0.00003 0.00041 0.00043 2.06278 R24 2.06715 -0.00018 0.00004 -0.00134 -0.00130 2.06585 R25 2.86685 0.00027 0.00030 -0.00785 -0.00755 2.85930 R26 2.66111 0.00017 0.00007 -0.00049 -0.00043 2.66069 R27 2.64799 -0.00022 -0.00009 0.00017 0.00006 2.64805 R28 2.62202 -0.00051 0.00008 -0.00321 -0.00314 2.61888 R29 2.60501 -0.00309 0.00026 -0.01544 -0.01518 2.58983 R30 2.53445 -0.00025 -0.00036 0.00833 0.00797 2.54242 R31 2.52123 0.00039 -0.00003 0.00260 0.00257 2.52380 R32 2.61636 0.00094 0.00016 -0.00230 -0.00214 2.61422 R33 2.89738 0.00005 0.00015 -0.00091 -0.00066 2.89672 R34 2.70241 -0.00186 -0.00034 0.00500 0.00467 2.70709 R35 2.07452 0.00035 0.00009 -0.00057 -0.00048 2.07404 R36 2.92359 0.00017 -0.00020 0.00972 0.00936 2.93294 R37 2.70598 0.00081 -0.00010 0.00743 0.00728 2.71326 R38 2.08121 -0.00001 -0.00008 0.00157 0.00148 2.08269 R39 2.92672 0.00111 0.00017 -0.00138 -0.00111 2.92562 R40 2.67977 -0.00039 0.00003 -0.00165 -0.00161 2.67815 R41 2.07669 0.00002 0.00005 -0.00095 -0.00090 2.07578 R42 2.98737 0.00076 0.00022 -0.00924 -0.00907 2.97829 R43 2.67494 -0.00005 -0.00020 0.00324 0.00304 2.67799 R44 2.06502 0.00026 0.00010 -0.00147 -0.00137 2.06365 R45 2.92929 0.00053 0.00005 -0.00350 -0.00354 2.92575 R46 2.66249 0.00025 -0.00014 0.00359 0.00345 2.66594 R47 2.07770 -0.00024 0.00004 -0.00152 -0.00148 2.07622 R48 2.92414 -0.00143 -0.00073 0.00696 0.00634 2.93048 R49 2.64098 -0.00062 -0.00003 0.00487 0.00484 2.64582 R50 2.07549 0.00002 0.00020 -0.00503 -0.00483 2.07066 R51 2.73412 0.00065 -0.00009 0.00372 0.00364 2.73776 R52 2.71801 -0.00257 -0.00027 0.00103 0.00063 2.71864 R53 2.06619 -0.00015 0.00003 -0.00081 -0.00079 2.06540 R54 2.80597 0.00105 -0.00018 0.01005 0.00987 2.81584 R55 2.64414 -0.00061 0.00057 -0.01636 -0.01563 2.62851 R56 2.07684 -0.00003 -0.00002 0.00135 0.00133 2.07817 R57 2.56447 0.00204 -0.00070 0.02266 0.02196 2.58643 R58 2.30754 -0.00016 0.00025 -0.00642 -0.00617 2.30137 R59 1.91987 -0.00130 -0.00006 -0.00180 -0.00186 1.91801 R60 1.91732 -0.00119 -0.00003 -0.00195 -0.00199 1.91533 R61 1.91375 -0.00022 -0.00014 0.00297 0.00283 1.91658 R62 1.91264 0.00030 -0.00004 0.00101 0.00097 1.91361 R63 1.83347 0.00008 0.00004 -0.00084 -0.00080 1.83267 R64 1.83685 0.00001 -0.00005 0.00208 0.00203 1.83888 R65 1.84577 -0.00074 -0.00013 0.00130 0.00117 1.84694 R66 1.85452 -0.00147 -0.00021 0.00160 0.00138 1.85590 R67 3.04394 -0.00072 -0.00019 0.00538 0.00520 3.04913 R68 1.83953 0.00019 0.00004 -0.00103 -0.00098 1.83855 R69 3.02532 -0.00062 0.00000 -0.00217 -0.00217 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0.06875 0.06567 -0.28919 D101 -2.45134 0.00021 -0.00410 0.08361 0.07964 -2.37170 D102 1.70365 0.00071 -0.00385 0.08700 0.08318 1.78683 D103 1.66099 -0.00045 -0.00300 0.06966 0.06653 1.72753 D104 -0.43548 -0.00066 -0.00398 0.08452 0.08050 -0.35498 D105 -2.56367 -0.00016 -0.00373 0.08791 0.08404 -2.47964 D106 3.01812 0.00032 0.00008 -0.02470 -0.02476 2.99335 D107 0.78644 0.00015 0.00147 -0.03913 -0.03792 0.74852 D108 -1.22530 -0.00039 0.00114 -0.03906 -0.03795 -1.26326 D109 0.56903 -0.00054 -0.00300 0.01760 0.01451 0.58354 D110 -1.42383 -0.00074 -0.00318 0.01712 0.01390 -1.40994 D111 2.67617 -0.00083 -0.00307 0.01698 0.01381 2.68997 D112 2.61263 -0.00011 -0.00225 0.00149 -0.00082 2.61181 D113 0.61977 -0.00030 -0.00243 0.00100 -0.00143 0.61834 D114 -1.56342 -0.00039 -0.00232 0.00086 -0.00152 -1.56493 D115 -1.47127 0.00014 -0.00284 0.00941 0.00657 -1.46470 D116 2.81905 -0.00006 -0.00302 0.00892 0.00596 2.82501 D117 0.63587 -0.00015 -0.00291 0.00878 0.00587 0.64173 D118 -2.79261 0.00023 0.00168 -0.00596 -0.00436 -2.79697 D119 1.54086 -0.00031 0.00077 0.00528 0.00611 1.54697 D120 -0.65314 0.00003 0.00142 -0.00566 -0.00422 -0.65736 D121 -0.15128 -0.00036 0.00326 -0.06520 -0.06186 -0.21314 D122 -2.28120 0.00108 0.00467 -0.07898 -0.07425 -2.35545 D123 1.84271 0.00012 0.00407 -0.07780 -0.07380 1.76891 D124 1.99252 -0.00032 0.00379 -0.07532 -0.07148 1.92104 D125 -0.13740 0.00112 0.00520 -0.08910 -0.08386 -0.22127 D126 -2.29667 0.00016 0.00460 -0.08792 -0.08342 -2.38009 D127 -2.24287 -0.00048 0.00443 -0.08845 -0.08392 -2.32679 D128 1.91039 0.00097 0.00584 -0.10223 -0.09630 1.81409 D129 -0.24888 0.00001 0.00524 -0.10105 -0.09585 -0.34473 D130 0.37774 -0.00004 0.00664 -0.03739 -0.03106 0.34668 D131 -1.64031 0.00067 0.00602 -0.02508 -0.01872 -1.65903 D132 2.56111 0.00002 0.00575 -0.02534 -0.01963 2.54148 D133 1.83601 -0.00172 0.00407 -0.04845 -0.04443 1.79158 D134 -0.26273 -0.00036 0.00422 -0.05730 -0.05321 -0.31594 D135 -2.35695 -0.00035 0.00407 -0.05238 -0.04833 -2.40528 D136 -2.43035 -0.00118 0.00443 -0.05312 -0.04872 -2.47907 D137 1.75409 0.00017 0.00458 -0.06197 -0.05750 1.69659 D138 -0.34013 0.00018 0.00443 -0.05705 -0.05262 -0.39275 D139 -0.29041 -0.00118 0.00453 -0.06023 -0.05565 -0.34607 D140 -2.38916 0.00017 0.00468 -0.06908 -0.06443 -2.45359 D141 1.79981 0.00019 0.00453 -0.06416 -0.05955 1.74026 D142 -0.53353 -0.00073 0.00034 -0.04146 -0.04132 -0.57485 D143 -2.47453 -0.00033 -0.00002 -0.04300 -0.04281 -2.51735 D144 1.66730 -0.00062 -0.00011 -0.03319 -0.03331 1.63399 D145 2.69476 0.00050 -0.00232 0.04654 0.04434 2.73909 D146 0.62816 0.00025 -0.00257 0.04779 0.04527 0.67342 D147 -1.45926 -0.00007 -0.00211 0.03557 0.03350 -1.42576 D148 -1.47291 0.00105 -0.00272 0.06371 0.06102 -1.41189 D149 2.74367 0.00080 -0.00297 0.06496 0.06195 2.80562 D150 0.65626 0.00048 -0.00251 0.05274 0.05018 0.70644 D151 0.68483 0.00042 -0.00217 0.03860 0.03656 0.72139 D152 -1.38177 0.00018 -0.00242 0.03985 0.03749 -1.34428 D153 2.81400 -0.00015 -0.00196 0.02762 0.02572 2.83972 D154 -0.07442 0.00059 -0.01065 0.20228 0.19145 0.11704 D155 -2.06740 -0.00003 -0.01018 0.19052 0.18056 -1.88683 D156 2.07713 0.00096 -0.01074 0.21605 0.20526 2.28239 D157 -1.08516 0.00068 0.00052 -0.03056 -0.02978 -1.11494 D158 2.11612 0.00137 0.00094 -0.04389 -0.04269 2.07343 D159 0.99544 0.00066 0.00075 -0.03013 -0.02963 0.96581 D160 -2.08647 0.00135 0.00117 -0.04346 -0.04253 -2.12900 D161 3.08520 -0.00065 0.00067 -0.03528 -0.03462 3.05058 D162 0.00329 0.00004 0.00110 -0.04861 -0.04752 -0.04423 D163 -0.18198 0.00082 -0.00396 0.07797 0.07398 -0.10800 D164 -2.36287 -0.00040 -0.00455 0.08887 0.08424 -2.27863 D165 1.88435 0.00097 -0.00420 0.08820 0.08383 1.96819 D166 0.74765 -0.00020 -0.00639 0.14849 0.14225 0.88990 D167 -2.47436 -0.00094 -0.00583 0.12274 0.11702 -2.35734 D168 2.76751 0.00028 -0.00558 0.13780 0.13215 2.89966 D169 -0.45450 -0.00046 -0.00502 0.11205 0.10692 -0.34758 D170 -1.42134 -0.00017 -0.00582 0.13773 0.13189 -1.28945 D171 1.63983 -0.00091 -0.00526 0.11198 0.10666 1.74649 D172 -0.89764 -0.00001 0.00061 -0.00310 -0.00212 -0.89975 D173 -3.05305 -0.00308 -0.00054 0.01441 0.01411 -3.03894 D174 1.18675 -0.00074 -0.00054 0.02492 0.02452 1.21127 D175 -3.04092 -0.00030 -0.00059 -0.03845 -0.03963 -3.08056 D176 -0.31877 0.00021 0.01037 -0.17162 -0.16072 -0.47949 D177 0.12480 -0.00024 -0.00153 0.00048 -0.00159 0.12321 D178 2.84696 0.00027 0.00942 -0.13269 -0.12268 2.72428 D179 2.94352 0.00090 -0.00294 0.06958 0.06662 3.01014 D180 0.68343 0.00445 -0.00231 0.05636 0.05403 0.73746 D181 -1.13022 -0.00393 -0.00356 0.07551 0.07198 -1.05824 D182 -0.08347 -0.00020 0.00347 -0.05498 -0.05151 -0.13498 D183 -2.34468 -0.00543 0.00300 -0.05106 -0.04806 -2.39274 D184 2.11127 0.00461 0.00339 -0.04403 -0.04064 2.07063 D185 2.20074 -0.00062 0.01141 -0.17887 -0.16741 2.03333 D186 0.00804 0.00174 0.01205 -0.18824 -0.17621 -0.16818 D187 -2.21555 -0.00133 0.01179 -0.19611 -0.18433 -2.39988 D188 1.99779 0.00363 0.00001 0.01458 0.01458 2.01237 D189 -0.26589 -0.00019 -0.00053 0.01776 0.01724 -0.24865 D190 -2.49073 0.00586 -0.00017 0.01514 0.01498 -2.47575 D191 -1.88140 0.00266 0.00089 0.02196 0.02293 -1.85847 D192 0.27708 -0.00015 0.00091 0.01671 0.01761 0.29469 D193 2.52114 0.00340 0.00167 0.01960 0.02119 2.54233 D194 2.83796 -0.00078 -0.00183 0.08222 0.08038 2.91834 D195 -1.25283 0.00332 -0.00172 0.08873 0.08703 -1.16580 D196 0.96712 -0.00195 -0.00199 0.08635 0.08436 1.05148 Item Value Threshold Converged? Maximum Force 0.018987 0.002500 NO RMS Force 0.001857 0.001667 NO Maximum Displacement 1.375302 0.010000 NO RMS Displacement 0.318993 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H28N7O14P2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.461349 -3.774939 -0.026022 2 6 0 1.885830 -3.096084 1.114646 3 6 0 0.199791 -3.519597 -0.537703 4 6 0 -0.211227 -1.930706 1.166982 5 6 0 5.153370 -1.523372 1.269029 6 6 0 2.850492 0.337507 -1.922035 7 6 0 -0.110364 3.576093 -1.020151 8 6 0 -4.981146 -0.956411 0.679084 9 6 0 1.055643 -2.134569 1.694712 10 6 0 3.969017 -1.274503 -1.108624 11 6 0 4.672407 -2.452287 -0.791669 12 6 0 3.987537 -0.272785 -0.128917 13 6 0 1.287077 3.578917 -0.458568 14 6 0 -3.977123 -1.495063 -0.320274 15 6 0 2.387339 3.901953 -1.475811 16 6 0 -4.217484 -2.877514 -0.983529 17 6 0 3.620388 3.284204 -0.772386 18 6 0 -2.783025 -3.529225 -0.944596 19 6 0 3.029117 2.056042 -0.038176 20 6 0 -1.918935 -2.298390 -0.566170 21 6 0 1.542426 -1.413099 2.932419 22 7 0 4.734979 -3.533068 -1.632033 23 7 0 0.958368 -0.201037 3.183560 24 7 0 5.241021 -2.564454 0.422486 25 7 0 4.571276 -0.335969 1.070629 26 7 0 3.232549 -0.879228 -2.214048 27 7 0 3.283667 0.782683 -0.680564 28 7 0 -0.612546 -2.619617 0.074525 29 8 0 2.483703 5.308098 -1.624057 30 8 0 -4.690063 -2.814497 -2.318052 31 8 0 4.091288 4.182165 0.208507 32 8 0 -2.415570 -4.146604 -2.146311 33 8 0 -1.174326 1.584053 1.863302 34 8 0 -5.629989 2.572792 1.143678 35 8 0 2.357645 -1.957534 3.655000 36 8 0 -1.450719 0.831983 -0.568137 37 8 0 -4.981954 1.441328 -1.122736 38 8 0 1.608549 2.272123 0.032433 39 8 0 -2.714890 -1.621782 0.352195 40 8 0 -1.064019 3.367159 0.050221 41 8 0 -4.492015 0.308299 1.182659 42 8 0 -3.228182 2.394316 0.621820 43 15 0 -1.687404 1.939636 0.375419 44 15 0 -4.640430 1.640968 0.300010 45 1 0 2.102167 -4.491644 -0.524013 46 1 0 2.853378 -3.294126 1.563202 47 1 0 -0.208018 -4.010995 -1.415833 48 1 0 -0.927433 -1.237232 1.580991 49 1 0 5.627126 -1.671283 2.236410 50 1 0 2.242879 0.959915 -2.565275 51 1 0 -0.340584 4.552680 -1.449951 52 1 0 -0.227576 2.788188 -1.770834 53 1 0 -5.064739 -1.602782 1.554727 54 1 0 -5.962741 -0.841026 0.211918 55 1 0 1.344675 4.308187 0.359621 56 1 0 -3.871699 -0.745776 -1.121589 57 1 0 2.185230 3.407307 -2.435543 58 1 0 -4.932054 -3.500673 -0.441681 59 1 0 4.423208 2.987518 -1.461276 60 1 0 -2.713423 -4.250259 -0.122450 61 1 0 3.460011 1.986032 0.963821 62 1 0 -1.681964 -1.667773 -1.435392 63 1 0 5.460534 -4.203135 -1.398080 64 1 0 4.622727 -3.347877 -2.622178 65 1 0 1.321708 0.309231 3.981205 66 1 0 0.587809 0.357202 2.424292 67 1 0 2.930873 5.517500 -2.458753 68 1 0 -4.487012 -1.938202 -2.689254 69 1 0 3.916287 5.080309 -0.134923 70 1 0 -3.121110 -3.932035 -2.794921 71 1 0 -1.211173 2.336224 2.479298 72 1 0 -6.287303 2.998073 0.565513 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0900163 0.0589739 0.0433761 724 basis functions, 1392 primitive gaussians, 724 cartesian basis functions 172 alpha electrons 172 beta electrons nuclear repulsion energy 6707.1765214025 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2936.11778538 A.U. after 14 cycles Convg = 0.4563D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.012003661 RMS 0.001875830 Step number 43 out of a maximum of 413 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.90D-01 RLast= 8.69D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00176 0.00339 0.00369 0.00439 0.00573 Eigenvalues --- 0.00748 0.00839 0.00993 0.01137 0.01307 Eigenvalues --- 0.01357 0.01481 0.01513 0.01694 0.01849 Eigenvalues --- 0.01886 0.01962 0.01983 0.02045 0.02075 Eigenvalues --- 0.02081 0.02121 0.02178 0.02206 0.02235 Eigenvalues --- 0.02297 0.02345 0.02370 0.02547 0.02617 Eigenvalues --- 0.02685 0.02807 0.03041 0.03085 0.03222 Eigenvalues --- 0.03335 0.03459 0.03614 0.03771 0.03848 Eigenvalues --- 0.04018 0.04153 0.04187 0.04488 0.04515 Eigenvalues --- 0.04696 0.04832 0.05020 0.05048 0.05183 Eigenvalues --- 0.05316 0.05366 0.05457 0.05498 0.05526 Eigenvalues --- 0.05717 0.05738 0.05868 0.05912 0.06053 Eigenvalues --- 0.06137 0.06271 0.06394 0.06602 0.07019 Eigenvalues --- 0.07077 0.07974 0.08316 0.08364 0.08608 Eigenvalues --- 0.09015 0.09222 0.10078 0.11144 0.11649 Eigenvalues --- 0.11898 0.11992 0.13388 0.13742 0.14121 Eigenvalues --- 0.14213 0.14658 0.15026 0.15320 0.15526 Eigenvalues --- 0.15764 0.15911 0.15956 0.15980 0.15999 Eigenvalues --- 0.16002 0.16012 0.16019 0.16039 0.16049 Eigenvalues --- 0.16081 0.16100 0.16125 0.16234 0.16737 Eigenvalues --- 0.16897 0.17470 0.17934 0.18184 0.18760 Eigenvalues --- 0.19055 0.19645 0.19803 0.20469 0.20612 Eigenvalues --- 0.21036 0.21707 0.22047 0.22434 0.22812 Eigenvalues --- 0.23505 0.23622 0.23723 0.23866 0.24515 Eigenvalues --- 0.24806 0.24957 0.24996 0.25039 0.25135 Eigenvalues --- 0.25439 0.25548 0.26039 0.26057 0.27117 Eigenvalues --- 0.27776 0.27831 0.28271 0.28804 0.30035 Eigenvalues --- 0.30906 0.32883 0.33856 0.34002 0.34075 Eigenvalues --- 0.34184 0.34197 0.34231 0.34236 0.34255 Eigenvalues --- 0.34336 0.34342 0.34920 0.35458 0.35692 Eigenvalues --- 0.37109 0.38205 0.38936 0.38999 0.39631 Eigenvalues --- 0.39854 0.40296 0.40765 0.41408 0.41612 Eigenvalues --- 0.41718 0.43065 0.43562 0.43623 0.43699 Eigenvalues --- 0.43833 0.43968 0.44219 0.44571 0.44788 Eigenvalues --- 0.45513 0.46132 0.47943 0.48821 0.49434 Eigenvalues --- 0.50135 0.50455 0.51020 0.51179 0.51333 Eigenvalues --- 0.51476 0.51664 0.52302 0.52882 0.53996 Eigenvalues --- 0.54495 0.55472 0.55805 0.57124 0.60813 Eigenvalues --- 0.60984 0.61215 0.61361 0.63340 0.64601 Eigenvalues --- 0.66381 0.73181 0.76898 0.78607 0.84214 Eigenvalues --- 0.93532 0.94483 0.96434 0.97735 0.98938 Eigenvalues --- 0.99476 1.00518 1.51948 2.50133 175.92975 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.650 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.09756802 RMS(Int)= 0.00092501 Iteration 2 RMS(Cart)= 0.00254059 RMS(Int)= 0.00005228 Iteration 3 RMS(Cart)= 0.00000170 RMS(Int)= 0.00005227 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005227 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63354 0.00066 0.00000 0.00233 0.00233 2.63587 R2 2.61749 -0.00319 0.00000 -0.00342 -0.00341 2.61408 R3 2.04607 0.00077 0.00000 0.00151 0.00151 2.04758 R4 2.63899 0.00224 0.00000 0.00490 0.00488 2.64388 R5 2.04979 0.00007 0.00000 -0.00031 -0.00031 2.04947 R6 2.56661 -0.00069 0.00000 -0.00206 -0.00204 2.56457 R7 2.05180 -0.00069 0.00000 -0.00166 -0.00166 2.05015 R8 2.62190 0.00212 0.00000 0.00076 0.00074 2.62264 R9 2.55576 0.00252 0.00000 0.00326 0.00326 2.55902 R10 2.03991 0.00119 0.00000 0.00253 0.00253 2.04244 R11 2.54108 0.00042 0.00000 -0.00028 -0.00028 2.54080 R12 2.52696 0.00020 0.00000 0.00125 0.00124 2.52820 R13 2.05463 -0.00025 0.00000 -0.00065 -0.00065 2.05398 R14 2.47235 0.00134 0.00000 0.00215 0.00217 2.47452 R15 2.62330 -0.00098 0.00000 -0.00208 -0.00206 2.62124 R16 2.04435 -0.00020 0.00000 -0.00046 -0.00046 2.04389 R17 2.84605 0.00548 0.00000 0.01302 0.01302 2.85907 R18 2.73769 0.00205 0.00000 0.00266 0.00266 2.74035 R19 2.06271 0.00018 0.00000 0.00068 0.00068 2.06338 R20 2.06842 -0.00062 0.00000 -0.00174 -0.00174 2.06668 R21 2.86399 0.00146 0.00000 0.00086 0.00086 2.86485 R22 2.73347 0.00082 0.00000 -0.00033 -0.00033 2.73314 R23 2.06278 0.00003 0.00000 0.00024 0.00024 2.06302 R24 2.06585 0.00023 0.00000 0.00034 0.00034 2.06619 R25 2.85930 0.00197 0.00000 0.00317 0.00317 2.86246 R26 2.66069 0.00063 0.00000 0.00135 0.00135 2.66204 R27 2.64805 -0.00098 0.00000 -0.00151 -0.00154 2.64651 R28 2.61888 0.00021 0.00000 0.00045 0.00044 2.61932 R29 2.58983 -0.00138 0.00000 0.00028 0.00028 2.59011 R30 2.54242 0.00025 0.00000 -0.00244 -0.00243 2.53999 R31 2.52380 0.00015 0.00000 -0.00006 -0.00007 2.52373 R32 2.61422 -0.00011 0.00000 0.00124 0.00124 2.61546 R33 2.89672 0.00053 0.00000 0.00158 0.00158 2.89830 R34 2.70709 -0.00041 0.00000 -0.00223 -0.00222 2.70486 R35 2.07404 0.00056 0.00000 0.00133 0.00133 2.07538 R36 2.93294 -0.00153 0.00000 -0.00321 -0.00323 2.92971 R37 2.71326 0.00281 0.00000 0.00102 0.00101 2.71427 R38 2.08269 -0.00075 0.00000 -0.00173 -0.00173 2.08096 R39 2.92562 -0.00103 0.00000 -0.00134 -0.00134 2.92428 R40 2.67815 0.00006 0.00000 0.00052 0.00052 2.67868 R41 2.07578 0.00027 0.00000 0.00048 0.00048 2.07626 R42 2.97829 -0.00235 0.00000 -0.00315 -0.00314 2.97515 R43 2.67799 0.00134 0.00000 -0.00040 -0.00040 2.67759 R44 2.06365 0.00070 0.00000 0.00118 0.00118 2.06482 R45 2.92575 -0.00184 0.00000 -0.00319 -0.00320 2.92255 R46 2.66594 -0.00057 0.00000 -0.00046 -0.00046 2.66548 R47 2.07622 0.00015 0.00000 0.00008 0.00008 2.07630 R48 2.93048 -0.00230 0.00000 -0.00702 -0.00700 2.92349 R49 2.64582 -0.00250 0.00000 -0.00413 -0.00413 2.64169 R50 2.07066 0.00068 0.00000 0.00218 0.00218 2.07284 R51 2.73776 0.00021 0.00000 0.00108 0.00108 2.73884 R52 2.71864 -0.00069 0.00000 -0.00307 -0.00307 2.71556 R53 2.06540 -0.00005 0.00000 -0.00021 -0.00021 2.06519 R54 2.81584 -0.00075 0.00000 -0.00477 -0.00477 2.81107 R55 2.62851 0.00402 0.00000 0.00622 0.00622 2.63473 R56 2.07817 -0.00066 0.00000 -0.00178 -0.00178 2.07638 R57 2.58643 -0.00430 0.00000 -0.00637 -0.00637 2.58006 R58 2.30137 0.00241 0.00000 0.00247 0.00247 2.30383 R59 1.91801 -0.00126 0.00000 -0.00172 -0.00172 1.91628 R60 1.91533 -0.00093 0.00000 -0.00143 -0.00143 1.91390 R61 1.91658 -0.00116 0.00000 -0.00191 -0.00191 1.91467 R62 1.91361 0.00123 0.00000 0.00074 0.00074 1.91435 R63 1.83267 0.00064 0.00000 0.00080 0.00080 1.83347 R64 1.83888 -0.00093 0.00000 -0.00180 -0.00180 1.83709 R65 1.84694 -0.00150 0.00000 -0.00230 -0.00230 1.84464 R66 1.85590 -0.00200 0.00000 -0.00340 -0.00340 1.85250 R67 3.04913 0.00071 0.00000 -0.00149 -0.00149 3.04764 R68 1.83855 0.00073 0.00000 0.00049 0.00049 1.83904 R69 3.02315 -0.00001 0.00000 -0.00015 -0.00015 3.02300 R70 1.83916 -0.00032 0.00000 -0.00062 -0.00062 1.83854 R71 2.78580 0.00038 0.00000 0.00093 0.00093 2.78673 R72 2.79060 -0.00023 0.00000 -0.00000 -0.00000 2.79059 R73 3.00709 0.00257 0.00000 0.00141 0.00141 3.00850 R74 3.03365 0.00123 0.00000 -0.00022 -0.00022 3.03343 R75 3.07128 0.00080 0.00000 0.00236 0.00236 3.07364 R76 3.08526 -0.00120 0.00000 -0.00147 -0.00147 3.08379 A1 2.08287 -0.00028 0.00000 -0.00014 -0.00016 2.08271 A2 2.11605 0.00015 0.00000 -0.00023 -0.00022 2.11582 A3 2.08424 0.00012 0.00000 0.00037 0.00038 2.08462 A4 2.08783 0.00102 0.00000 0.00320 0.00314 2.09097 A5 2.11909 -0.00062 0.00000 -0.00080 -0.00078 2.11831 A6 2.07626 -0.00041 0.00000 -0.00242 -0.00240 2.07386 A7 2.09484 0.00104 0.00000 -0.00148 -0.00148 2.09336 A8 2.16208 -0.00021 0.00000 0.00086 0.00085 2.16293 A9 2.02619 -0.00083 0.00000 0.00067 0.00066 2.02685 A10 2.09826 -0.00145 0.00000 -0.00059 -0.00069 2.09757 A11 2.15835 0.00134 0.00000 0.00610 0.00608 2.16443 A12 2.02657 0.00011 0.00000 -0.00554 -0.00556 2.02101 A13 2.24267 -0.00142 0.00000 -0.00354 -0.00364 2.23904 A14 2.01131 0.00133 0.00000 0.00383 0.00386 2.01517 A15 2.02916 0.00010 0.00000 -0.00022 -0.00019 2.02898 A16 1.98966 0.00002 0.00000 0.00091 0.00089 1.99055 A17 2.17289 0.00033 0.00000 0.00117 0.00118 2.17406 A18 2.12058 -0.00036 0.00000 -0.00216 -0.00216 2.11842 A19 1.91300 0.00549 0.00000 0.00559 0.00557 1.91857 A20 1.91862 -0.00271 0.00000 -0.00146 -0.00145 1.91717 A21 1.93526 0.00168 0.00000 0.00569 0.00567 1.94093 A22 1.85575 -0.00235 0.00000 -0.00449 -0.00449 1.85126 A23 1.90966 -0.00204 0.00000 -0.00014 -0.00018 1.90947 A24 1.92986 -0.00016 0.00000 -0.00551 -0.00551 1.92435 A25 1.89262 0.01200 0.00000 0.01608 0.01608 1.90869 A26 1.94898 -0.00367 0.00000 -0.00209 -0.00213 1.94685 A27 1.92898 -0.00204 0.00000 -0.00891 -0.00892 1.92005 A28 1.83833 -0.00132 0.00000 -0.00088 -0.00090 1.83744 A29 1.93919 -0.00621 0.00000 -0.00219 -0.00216 1.93703 A30 1.91404 0.00126 0.00000 -0.00141 -0.00144 1.91260 A31 2.07829 -0.00118 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-0.00912 1.20215 D175 -3.08056 0.00102 0.00000 0.02176 0.02164 -3.05892 D176 -0.47949 0.00176 0.00000 0.07419 0.07427 -0.40522 D177 0.12321 0.00009 0.00000 -0.00221 -0.00229 0.12092 D178 2.72428 0.00083 0.00000 0.05021 0.05034 2.77462 D179 3.01014 0.00093 0.00000 -0.00769 -0.00768 3.00246 D180 0.73746 -0.00176 0.00000 -0.00465 -0.00466 0.73281 D181 -1.05824 0.00313 0.00000 -0.00989 -0.00989 -1.06813 D182 -0.13498 -0.00002 0.00000 0.00195 0.00195 -0.13302 D183 -2.39274 0.00285 0.00000 -0.00183 -0.00183 -2.39457 D184 2.07063 -0.00373 0.00000 -0.00164 -0.00165 2.06898 D185 2.03333 0.00093 0.00000 0.02964 0.02964 2.06297 D186 -0.16818 -0.00291 0.00000 0.02483 0.02483 -0.14335 D187 -2.39988 -0.00202 0.00000 0.02602 0.02602 -2.37385 D188 2.01237 -0.00155 0.00000 0.01680 0.01680 2.02917 D189 -0.24865 0.00015 0.00000 0.01213 0.01213 -0.23652 D190 -2.47575 -0.00414 0.00000 0.01575 0.01575 -2.46000 D191 -1.85847 -0.00089 0.00000 -0.00218 -0.00219 -1.86066 D192 0.29469 0.00091 0.00000 0.00102 0.00102 0.29571 D193 2.54233 -0.00118 0.00000 -0.00302 -0.00302 2.53931 D194 2.91834 0.00150 0.00000 -0.01114 -0.01114 2.90720 D195 -1.16580 -0.00069 0.00000 -0.00993 -0.00993 -1.17573 D196 1.05148 0.00394 0.00000 -0.00994 -0.00994 1.04154 Item Value Threshold Converged? Maximum Force 0.012004 0.002500 NO RMS Force 0.001876 0.001667 NO Maximum Displacement 0.413286 0.010000 NO RMS Displacement 0.097449 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H28N7O14P2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.389022 -3.915104 -0.158501 2 6 0 1.856253 -3.263432 0.982816 3 6 0 0.137889 -3.597460 -0.655817 4 6 0 -0.174586 -1.987644 1.054388 5 6 0 5.225858 -1.401099 1.320940 6 6 0 2.855392 0.331832 -1.894876 7 6 0 -0.137184 3.575277 -0.975731 8 6 0 -4.957524 -0.950504 0.717911 9 6 0 1.077548 -2.268124 1.583153 10 6 0 3.980519 -1.252800 -1.036432 11 6 0 4.675906 -2.424362 -0.678256 12 6 0 4.025798 -0.210064 -0.102638 13 6 0 1.282901 3.607474 -0.454818 14 6 0 -3.969880 -1.465884 -0.310309 15 6 0 2.345004 3.921550 -1.515750 16 6 0 -4.252006 -2.824838 -1.001101 17 6 0 3.610135 3.326607 -0.852335 18 6 0 -2.830419 -3.500770 -1.030822 19 6 0 3.056768 2.113606 -0.068614 20 6 0 -1.936027 -2.304068 -0.629192 21 6 0 1.616171 -1.589838 2.825843 22 7 0 4.706651 -3.540381 -1.473352 23 7 0 1.081409 -0.369400 3.123557 24 7 0 5.286687 -2.477737 0.517867 25 7 0 4.625671 -0.227847 1.090424 26 7 0 3.234918 -0.895408 -2.148897 27 7 0 3.304553 0.821909 -0.677450 28 7 0 -0.621461 -2.661646 -0.031803 29 8 0 2.424689 5.325074 -1.697571 30 8 0 -4.777389 -2.717151 -2.312601 31 8 0 4.114293 4.246347 0.090768 32 8 0 -2.506958 -4.065449 -2.268034 33 8 0 -1.179210 1.596355 1.935877 34 8 0 -5.629089 2.569660 1.253222 35 8 0 2.449603 -2.165220 3.504535 36 8 0 -1.462362 0.852993 -0.503268 37 8 0 -4.993384 1.476308 -1.038153 38 8 0 1.638180 2.313629 0.043688 39 8 0 -2.696793 -1.639378 0.331707 40 8 0 -1.062548 3.380143 0.123589 41 8 0 -4.484519 0.309449 1.247635 42 8 0 -3.233321 2.407650 0.706004 43 15 0 -1.692336 1.954774 0.449545 44 15 0 -4.644965 1.654160 0.385810 45 1 0 1.990980 -4.659033 -0.666689 46 1 0 2.820883 -3.504840 1.415741 47 1 0 -0.301122 -4.062069 -1.532399 48 1 0 -0.855746 -1.257449 1.467893 49 1 0 5.730786 -1.502965 2.278053 50 1 0 2.232869 0.929074 -2.547244 51 1 0 -0.391954 4.540765 -1.417501 52 1 0 -0.271269 2.775780 -1.709811 53 1 0 -5.024331 -1.617800 1.579345 54 1 0 -5.945820 -0.838065 0.263916 55 1 0 1.361293 4.355946 0.345045 56 1 0 -3.862034 -0.694888 -1.089132 57 1 0 2.112325 3.407523 -2.458515 58 1 0 -4.957015 -3.447753 -0.445367 59 1 0 4.383883 3.021395 -1.570227 60 1 0 -2.759134 -4.258571 -0.240986 61 1 0 3.521254 2.076299 0.919915 62 1 0 -1.713191 -1.654280 -1.486762 63 1 0 5.435372 -4.204611 -1.236560 64 1 0 4.562984 -3.392759 -2.464974 65 1 0 1.499477 0.109741 3.912367 66 1 0 0.646718 0.213187 2.417963 67 1 0 2.843011 5.515180 -2.552099 68 1 0 -4.586707 -1.834428 -2.672467 69 1 0 3.925688 5.136009 -0.263891 70 1 0 -3.241761 -3.832021 -2.873480 71 1 0 -1.209283 2.352010 2.548374 72 1 0 -6.292369 3.002770 0.688393 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0893179 0.0586918 0.0429031 724 basis functions, 1392 primitive gaussians, 724 cartesian basis functions 172 alpha electrons 172 beta electrons nuclear repulsion energy 6689.6030052283 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2936.11931954 A.U. after 13 cycles Convg = 0.3831D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003457319 RMS 0.000597547 Step number 44 out of a maximum of 413 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.04D+00 RLast= 2.81D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00176 0.00337 0.00364 0.00444 0.00588 Eigenvalues --- 0.00748 0.00841 0.00992 0.01122 0.01306 Eigenvalues --- 0.01337 0.01478 0.01518 0.01675 0.01830 Eigenvalues --- 0.01871 0.01961 0.01982 0.02041 0.02070 Eigenvalues --- 0.02082 0.02122 0.02188 0.02201 0.02240 Eigenvalues --- 0.02290 0.02347 0.02378 0.02554 0.02666 Eigenvalues --- 0.02778 0.02844 0.03023 0.03082 0.03205 Eigenvalues --- 0.03275 0.03450 0.03537 0.03762 0.03776 Eigenvalues --- 0.03869 0.04134 0.04183 0.04492 0.04520 Eigenvalues --- 0.04659 0.04900 0.05022 0.05051 0.05171 Eigenvalues --- 0.05276 0.05346 0.05462 0.05506 0.05540 Eigenvalues --- 0.05720 0.05740 0.05862 0.05919 0.06042 Eigenvalues --- 0.06136 0.06256 0.06366 0.06580 0.06989 Eigenvalues --- 0.07069 0.08002 0.08262 0.08380 0.08660 Eigenvalues --- 0.08910 0.09275 0.10140 0.11058 0.11689 Eigenvalues --- 0.11895 0.11978 0.13300 0.13738 0.14130 Eigenvalues --- 0.14162 0.14553 0.14738 0.15152 0.15418 Eigenvalues --- 0.15603 0.15885 0.15936 0.15969 0.15991 Eigenvalues --- 0.16001 0.16004 0.16012 0.16035 0.16050 Eigenvalues --- 0.16074 0.16098 0.16149 0.16246 0.16730 Eigenvalues --- 0.16896 0.17357 0.17908 0.18228 0.18740 Eigenvalues --- 0.19049 0.19627 0.19795 0.20306 0.20586 Eigenvalues --- 0.21094 0.21697 0.22075 0.22583 0.22842 Eigenvalues --- 0.23517 0.23604 0.23725 0.23877 0.24372 Eigenvalues --- 0.24752 0.24826 0.25013 0.25046 0.25102 Eigenvalues --- 0.25343 0.25546 0.25937 0.26088 0.27152 Eigenvalues --- 0.27738 0.27792 0.28354 0.28775 0.30059 Eigenvalues --- 0.30801 0.32667 0.33858 0.34003 0.34088 Eigenvalues --- 0.34178 0.34199 0.34220 0.34233 0.34255 Eigenvalues --- 0.34336 0.34341 0.34853 0.35358 0.35515 Eigenvalues --- 0.37007 0.38188 0.38962 0.39013 0.39576 Eigenvalues --- 0.39857 0.40295 0.40764 0.41404 0.41568 Eigenvalues --- 0.41648 0.43027 0.43555 0.43591 0.43693 Eigenvalues --- 0.43839 0.43961 0.44194 0.44451 0.44791 Eigenvalues --- 0.44998 0.45970 0.47812 0.49316 0.49634 Eigenvalues --- 0.50382 0.50477 0.51026 0.51177 0.51340 Eigenvalues --- 0.51486 0.51742 0.52366 0.52873 0.53451 Eigenvalues --- 0.54499 0.55688 0.56034 0.57020 0.60916 Eigenvalues --- 0.61003 0.61208 0.61840 0.63410 0.64675 Eigenvalues --- 0.66589 0.72366 0.76886 0.78606 0.84198 Eigenvalues --- 0.93509 0.94200 0.96408 0.98108 0.99038 Eigenvalues --- 0.99359 1.00523 1.62966 2.52826 175.91708 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.186 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.04664 -0.14675 0.10011 Cosine: 0.974 > 0.840 Length: 0.941 GDIIS step was calculated using 3 of the last 44 vectors. Iteration 1 RMS(Cart)= 0.07375467 RMS(Int)= 0.00061779 Iteration 2 RMS(Cart)= 0.00275233 RMS(Int)= 0.00003884 Iteration 3 RMS(Cart)= 0.00000182 RMS(Int)= 0.00003883 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003883 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63587 0.00043 0.00007 0.00162 0.00169 2.63756 R2 2.61408 -0.00034 -0.00041 -0.00130 -0.00171 2.61238 R3 2.04758 -0.00007 0.00005 0.00087 0.00092 2.04850 R4 2.64388 0.00048 0.00079 0.00217 0.00295 2.64682 R5 2.04947 0.00050 -0.00011 0.00121 0.00110 2.05057 R6 2.56457 -0.00006 -0.00051 -0.00070 -0.00120 2.56337 R7 2.05015 -0.00011 -0.00024 -0.00001 -0.00025 2.04989 R8 2.62264 -0.00012 -0.00042 -0.00006 -0.00048 2.62215 R9 2.55902 0.00019 0.00079 -0.00001 0.00078 2.55980 R10 2.04244 0.00013 0.00033 0.00127 0.00161 2.04404 R11 2.54080 0.00039 -0.00003 -0.00021 -0.00025 2.54056 R12 2.52820 -0.00014 0.00008 0.00035 0.00043 2.52863 R13 2.05398 -0.00023 -0.00015 -0.00018 -0.00033 2.05365 R14 2.47452 -0.00003 0.00036 0.00023 0.00059 2.47511 R15 2.62124 -0.00051 -0.00075 -0.00024 -0.00098 2.62026 R16 2.04389 0.00008 0.00004 0.00024 0.00028 2.04418 R17 2.85907 0.00017 0.00174 0.00233 0.00407 2.86314 R18 2.74035 0.00104 0.00130 0.00166 0.00296 2.74331 R19 2.06338 0.00010 -0.00000 0.00073 0.00073 2.06411 R20 2.06668 -0.00028 -0.00028 -0.00121 -0.00149 2.06519 R21 2.86485 -0.00008 0.00002 -0.00068 -0.00067 2.86418 R22 2.73314 -0.00056 0.00035 -0.00235 -0.00200 2.73113 R23 2.06302 -0.00002 -0.00003 0.00024 0.00021 2.06323 R24 2.06619 0.00028 0.00015 0.00052 0.00067 2.06686 R25 2.86246 0.00088 0.00090 0.00232 0.00322 2.86568 R26 2.66204 -0.00004 0.00011 0.00113 0.00123 2.66327 R27 2.64651 -0.00040 -0.00008 -0.00214 -0.00221 2.64429 R28 2.61932 -0.00010 0.00033 0.00026 0.00059 2.61991 R29 2.59011 -0.00074 0.00153 -0.00436 -0.00283 2.58728 R30 2.53999 -0.00037 -0.00091 -0.00099 -0.00190 2.53808 R31 2.52373 -0.00015 -0.00026 0.00002 -0.00024 2.52349 R32 2.61546 0.00010 0.00027 0.00105 0.00132 2.61678 R33 2.89830 0.00003 0.00014 0.00042 0.00056 2.89886 R34 2.70486 -0.00105 -0.00057 -0.00199 -0.00256 2.70230 R35 2.07538 0.00005 0.00011 0.00051 0.00062 2.07599 R36 2.92971 -0.00070 -0.00109 -0.00048 -0.00155 2.92816 R37 2.71427 0.00015 -0.00068 0.00204 0.00138 2.71565 R38 2.08096 -0.00039 -0.00023 -0.00192 -0.00215 2.07881 R39 2.92428 0.00024 0.00005 0.00079 0.00083 2.92511 R40 2.67868 0.00021 0.00019 0.00015 0.00033 2.67901 R41 2.07626 0.00028 0.00011 0.00055 0.00067 2.07693 R42 2.97515 0.00040 0.00076 -0.00191 -0.00117 2.97398 R43 2.67759 0.00088 -0.00032 -0.00127 -0.00159 2.67599 R44 2.06482 0.00037 0.00019 0.00095 0.00114 2.06596 R45 2.92255 -0.00024 0.00021 -0.00262 -0.00242 2.92013 R46 2.66548 -0.00040 -0.00037 -0.00104 -0.00140 2.66408 R47 2.07630 0.00015 0.00015 0.00017 0.00032 2.07662 R48 2.92349 -0.00058 -0.00096 -0.00349 -0.00448 2.91901 R49 2.64169 -0.00045 -0.00068 -0.00026 -0.00093 2.64075 R50 2.07284 0.00021 0.00058 0.00036 0.00095 2.07379 R51 2.73884 0.00015 -0.00031 0.00140 0.00109 2.73993 R52 2.71556 -0.00141 -0.00021 -0.00411 -0.00431 2.71125 R53 2.06519 0.00009 0.00007 0.00002 0.00009 2.06529 R54 2.81107 0.00003 -0.00121 0.00059 -0.00062 2.81045 R55 2.63473 0.00099 0.00185 0.00155 0.00341 2.63815 R56 2.07638 0.00017 -0.00022 0.00051 0.00030 2.07668 R57 2.58006 -0.00240 -0.00250 -0.00063 -0.00312 2.57694 R58 2.30383 0.00090 0.00073 0.00049 0.00122 2.30505 R59 1.91628 -0.00049 0.00011 -0.00167 -0.00157 1.91472 R60 1.91390 -0.00026 0.00013 -0.00121 -0.00108 1.91282 R61 1.91467 -0.00044 -0.00037 -0.00042 -0.00079 1.91388 R62 1.91435 0.00037 -0.00006 0.00121 0.00114 1.91549 R63 1.83347 0.00026 0.00012 -0.00017 -0.00005 1.83342 R64 1.83709 -0.00015 -0.00029 -0.00033 -0.00062 1.83646 R65 1.84464 -0.00049 -0.00022 -0.00138 -0.00161 1.84303 R66 1.85250 -0.00009 -0.00030 -0.00186 -0.00216 1.85034 R67 3.04764 0.00122 -0.00059 0.00018 -0.00041 3.04723 R68 1.83904 0.00048 0.00012 0.00125 0.00138 1.84041 R69 3.02300 -0.00004 0.00021 -0.00144 -0.00123 3.02176 R70 1.83854 -0.00000 -0.00007 0.00033 0.00026 1.83880 R71 2.78673 0.00016 0.00048 -0.00003 0.00044 2.78718 R72 2.79059 -0.00011 -0.00003 0.00039 0.00037 2.79096 R73 3.00850 0.00179 0.00097 -0.00047 0.00050 3.00900 R74 3.03343 0.00039 0.00005 -0.00085 -0.00080 3.03263 R75 3.07364 0.00092 -0.00102 0.00928 0.00826 3.08190 R76 3.08379 -0.00109 -0.00029 -0.00082 -0.00112 3.08268 A1 2.08271 0.00010 0.00000 0.00004 0.00003 2.08274 A2 2.11582 -0.00039 0.00002 -0.00193 -0.00193 2.11389 A3 2.08462 0.00029 -0.00002 0.00182 0.00178 2.08640 A4 2.09097 -0.00001 0.00040 0.00103 0.00142 2.09239 A5 2.11831 0.00023 -0.00008 0.00142 0.00134 2.11965 A6 2.07386 -0.00022 -0.00033 -0.00250 -0.00284 2.07102 A7 2.09336 -0.00001 -0.00021 -0.00046 -0.00068 2.09268 A8 2.16293 0.00021 -0.00024 0.00225 0.00199 2.16493 A9 2.02685 -0.00020 0.00046 -0.00171 -0.00127 2.02558 A10 2.09757 0.00025 -0.00007 0.00106 0.00099 2.09856 A11 2.16443 0.00043 0.00200 0.00305 0.00507 2.16950 A12 2.02101 -0.00068 -0.00195 -0.00408 -0.00603 2.01499 A13 2.23904 -0.00030 -0.00062 -0.00060 -0.00124 2.23780 A14 2.01517 0.00035 0.00072 0.00131 0.00202 2.01719 A15 2.02898 -0.00006 -0.00010 -0.00071 -0.00082 2.02815 A16 1.99055 0.00021 0.00027 0.00034 0.00059 1.99114 A17 2.17406 -0.00001 0.00023 0.00070 0.00093 2.17499 A18 2.11842 -0.00020 -0.00051 -0.00103 -0.00153 2.11689 A19 1.91857 0.00069 -0.00080 0.00026 -0.00054 1.91804 A20 1.91717 0.00058 0.00138 -0.00069 0.00068 1.91785 A21 1.94093 -0.00065 -0.00010 0.00340 0.00331 1.94424 A22 1.85126 -0.00041 -0.00007 -0.00059 -0.00066 1.85060 A23 1.90947 -0.00014 0.00002 -0.00088 -0.00085 1.90862 A24 1.92435 -0.00006 -0.00045 -0.00170 -0.00216 1.92219 A25 1.90869 0.00001 0.00198 0.00445 0.00643 1.91512 A26 1.94685 -0.00101 -0.00035 -0.00531 -0.00567 1.94118 A27 1.92005 0.00074 -0.00098 -0.00026 -0.00127 1.91879 A28 1.83744 -0.00006 -0.00028 -0.00203 -0.00230 1.83513 A29 1.93703 0.00020 -0.00001 0.00280 0.00279 1.93982 A30 1.91260 0.00008 -0.00030 0.00033 0.00001 1.91261 A31 2.07424 -0.00033 -0.00051 -0.00224 -0.00281 2.07144 A32 2.06311 -0.00079 -0.00146 -0.00307 -0.00456 2.05855 A33 2.14467 0.00113 0.00211 0.00584 0.00792 2.15259 A34 2.01943 -0.00007 -0.00038 -0.00009 -0.00046 2.01896 A35 2.32409 -0.00030 0.00041 -0.00068 -0.00025 2.32384 A36 1.93966 0.00036 -0.00004 0.00076 0.00070 1.94037 A37 2.14213 -0.00060 -0.00062 -0.00314 -0.00376 2.13837 A38 2.07557 -0.00023 0.00018 -0.00071 -0.00055 2.07502 A39 2.06429 0.00081 0.00054 0.00366 0.00420 2.06848 A40 2.21463 0.00044 0.00021 0.00108 0.00125 2.21587 A41 1.83526 -0.00026 0.00007 0.00025 0.00025 1.83552 A42 2.23321 -0.00018 -0.00028 -0.00152 -0.00185 2.23136 A43 2.00004 -0.00014 -0.00059 -0.00056 -0.00116 1.99889 A44 1.91097 -0.00077 -0.00143 -0.00103 -0.00247 1.90850 A45 1.90950 0.00059 0.00159 0.00030 0.00190 1.91140 A46 1.82775 0.00016 -0.00174 -0.00105 -0.00275 1.82500 A47 1.89105 -0.00012 0.00040 -0.00096 -0.00056 1.89049 A48 1.92269 0.00028 0.00173 0.00348 0.00520 1.92789 A49 2.07333 -0.00072 -0.00203 -0.01052 -0.01251 2.06082 A50 1.89161 -0.00004 0.00182 0.00066 0.00241 1.89402 A51 1.88123 0.00070 0.00065 0.00716 0.00783 1.88906 A52 1.82821 0.00002 -0.00104 -0.00225 -0.00334 1.82487 A53 1.89273 0.00013 0.00064 0.00698 0.00763 1.90036 A54 1.89009 -0.00009 0.00006 -0.00201 -0.00196 1.88813 A55 1.76285 -0.00026 0.00063 -0.00099 -0.00034 1.76250 A56 1.90755 0.00037 0.00139 0.00433 0.00570 1.91325 A57 1.92954 0.00003 -0.00076 -0.00042 -0.00118 1.92836 A58 1.97111 0.00033 -0.00028 -0.00022 -0.00052 1.97059 A59 1.94027 -0.00029 -0.00071 -0.00250 -0.00322 1.93706 A60 1.94451 -0.00016 -0.00017 -0.00011 -0.00028 1.94423 A61 1.79305 0.00010 0.00058 0.00130 0.00180 1.79485 A62 1.99685 -0.00031 0.00021 0.00038 0.00057 1.99742 A63 1.97198 -0.00032 -0.00204 -0.00409 -0.00609 1.96589 A64 1.92833 0.00023 0.00106 0.00421 0.00529 1.93362 A65 1.92564 -0.00022 -0.00099 -0.00028 -0.00124 1.92440 A66 1.84923 0.00050 0.00113 -0.00124 -0.00014 1.84909 A67 1.79904 -0.00040 -0.00038 -0.00114 -0.00149 1.79755 A68 1.90516 0.00081 0.00057 0.00035 0.00090 1.90607 A69 1.98496 -0.00053 -0.00121 -0.00310 -0.00431 1.98064 A70 1.87601 -0.00036 -0.00023 -0.00408 -0.00431 1.87169 A71 1.94465 0.00037 0.00084 0.00302 0.00385 1.94850 A72 1.94582 0.00008 0.00039 0.00438 0.00478 1.95060 A73 1.75688 0.00037 0.00011 0.00505 0.00505 1.76194 A74 1.98129 -0.00010 -0.00124 -0.00042 -0.00164 1.97965 A75 1.91952 -0.00053 -0.00154 -0.00616 -0.00767 1.91185 A76 1.99156 0.00015 -0.00084 0.00161 0.00083 1.99240 A77 1.88588 -0.00004 0.00171 -0.00009 0.00164 1.88752 A78 1.92110 0.00014 0.00170 0.00003 0.00169 1.92278 A79 2.00973 0.00077 0.00181 0.00130 0.00310 2.01282 A80 1.85839 0.00041 0.00016 0.00028 0.00048 1.85887 A81 1.91036 -0.00031 -0.00138 0.00230 0.00092 1.91129 A82 1.90250 -0.00137 -0.00155 -0.00070 -0.00228 1.90023 A83 1.85135 0.00021 0.00004 -0.00247 -0.00243 1.84892 A84 1.93225 0.00028 0.00096 -0.00077 0.00018 1.93243 A85 2.01442 0.00107 0.00185 0.00143 0.00332 2.01774 A86 1.80518 -0.00031 0.00076 0.00377 0.00444 1.80962 A87 1.95204 -0.00083 -0.00294 -0.00610 -0.00902 1.94302 A88 1.89655 -0.00061 -0.00101 -0.00202 -0.00301 1.89354 A89 1.85081 0.00038 0.00150 0.00192 0.00340 1.85421 A90 1.94618 0.00030 -0.00023 0.00104 0.00085 1.94703 A91 2.02627 0.00136 0.00191 0.00524 0.00712 2.03339 A92 2.08112 -0.00041 -0.00053 -0.00008 -0.00063 2.08049 A93 2.17517 -0.00095 -0.00119 -0.00498 -0.00620 2.16898 A94 1.99765 0.00035 -0.00196 0.01053 0.00856 2.00621 A95 2.03321 -0.00016 -0.00178 0.00290 0.00110 2.03431 A96 2.01091 0.00014 -0.00195 0.00996 0.00800 2.01890 A97 2.01625 -0.00118 -0.00052 -0.00582 -0.00671 2.00954 A98 2.12970 0.00193 0.00657 0.01688 0.02309 2.15279 A99 2.03460 -0.00047 0.00048 0.00389 0.00396 2.03857 A100 2.07051 0.00035 0.00053 0.00102 0.00152 2.07203 A101 1.94670 -0.00020 0.00021 -0.00054 -0.00033 1.94636 A102 1.81508 -0.00036 -0.00023 -0.00060 -0.00087 1.81421 A103 1.84400 0.00006 0.00003 -0.00054 -0.00052 1.84348 A104 2.25006 0.00003 0.00026 0.00550 0.00577 2.25582 A105 2.18849 -0.00009 -0.00033 -0.00479 -0.00512 2.18337 A106 2.12631 0.00001 0.00045 0.00106 0.00148 2.12779 A107 2.06640 0.00043 0.00153 0.00196 0.00346 2.06986 A108 2.08759 -0.00044 -0.00167 -0.00243 -0.00414 2.08346 A109 1.90839 -0.00012 -0.00037 -0.00020 -0.00057 1.90782 A110 1.91656 0.00098 0.00132 -0.00026 0.00106 1.91762 A111 1.85699 0.00018 0.00012 0.00076 0.00087 1.85786 A112 1.85145 0.00023 -0.00015 0.00298 0.00283 1.85428 A113 1.97975 0.00002 0.00053 -0.00187 -0.00134 1.97841 A114 1.93840 0.00023 0.00012 0.00151 0.00163 1.94002 A115 1.92158 0.00017 -0.00024 0.00189 0.00174 1.92332 A116 1.80613 0.00033 -0.00067 0.00289 0.00218 1.80830 A117 2.12718 -0.00029 -0.00173 -0.00487 -0.00660 2.12059 A118 2.09490 0.00256 -0.00082 0.00421 0.00338 2.09829 A119 2.29170 -0.00346 0.00289 -0.01538 -0.01249 2.27921 A120 1.96039 0.00009 0.00055 0.00356 0.00411 1.96450 A121 1.83569 -0.00003 -0.00089 0.00214 0.00125 1.83694 A122 1.79057 0.00068 0.00109 -0.00266 -0.00158 1.78899 A123 2.06569 0.00031 -0.00087 0.00042 -0.00046 2.06523 A124 2.04615 -0.00071 -0.00138 -0.00023 -0.00162 2.04454 A125 1.72924 -0.00027 0.00181 -0.00408 -0.00227 1.72697 A126 2.03380 0.00027 0.00011 0.00282 0.00293 2.03673 A127 1.82326 -0.00150 0.00025 -0.00494 -0.00469 1.81857 A128 1.73304 0.00111 -0.00036 0.00017 -0.00020 1.73284 A129 2.02684 0.00134 0.00017 0.00155 0.00172 2.02856 A130 2.03634 -0.00044 -0.00084 -0.00076 -0.00160 2.03475 A131 1.76704 -0.00105 0.00074 0.00038 0.00112 1.76817 D1 -0.03758 0.00015 0.00020 0.00971 0.00991 -0.02767 D2 3.11365 0.00032 0.00135 0.01589 0.01722 3.13087 D3 3.09525 -0.00016 0.00014 -0.00024 -0.00009 3.09516 D4 -0.03670 0.00002 0.00129 0.00593 0.00722 -0.02948 D5 -0.00199 -0.00015 0.00060 -0.00250 -0.00187 -0.00386 D6 -3.13359 -0.00026 -0.00166 -0.01100 -0.01265 3.13694 D7 -3.13498 0.00015 0.00066 0.00730 0.00798 -3.12700 D8 0.01660 0.00005 -0.00159 -0.00120 -0.00280 0.01380 D9 0.04390 0.00003 -0.00249 -0.00946 -0.01194 0.03196 D10 3.13527 0.00027 0.00011 0.00218 0.00221 3.13748 D11 -3.10709 -0.00014 -0.00361 -0.01546 -0.01903 -3.12612 D12 -0.01572 0.00010 -0.00101 -0.00382 -0.00488 -0.02060 D13 0.03609 -0.00004 0.00095 -0.00518 -0.00424 0.03185 D14 3.09592 0.00003 0.00465 0.00317 0.00784 3.10376 D15 -3.11473 0.00006 0.00304 0.00270 0.00572 -3.10901 D16 -0.05490 0.00014 0.00673 0.01105 0.01780 -0.03710 D17 -0.01097 -0.00022 0.00403 0.00196 0.00598 -0.00499 D18 -3.09986 -0.00041 0.00143 -0.00997 -0.00858 -3.10844 D19 3.10966 0.00019 0.00467 0.00338 0.00803 3.11769 D20 0.02077 -0.00000 0.00207 -0.00855 -0.00653 0.01424 D21 -0.02946 0.00023 -0.00330 0.00544 0.00213 -0.02733 D22 -3.08832 0.00011 -0.00720 -0.00321 -0.01039 -3.09871 D23 3.13144 -0.00016 -0.00387 0.00405 0.00013 3.13157 D24 0.07258 -0.00027 -0.00777 -0.00460 -0.01239 0.06019 D25 -0.00783 0.00017 0.00033 0.00427 0.00459 -0.00324 D26 3.13403 -0.00004 -0.00031 -0.00524 -0.00556 3.12847 D27 0.01110 -0.00007 -0.00246 -0.00616 -0.00861 0.00249 D28 -3.13076 0.00014 -0.00181 0.00342 0.00159 -3.12917 D29 0.00219 0.00003 0.00115 0.00480 0.00594 0.00813 D30 -3.12075 0.00020 0.00177 0.00474 0.00650 -3.11425 D31 -0.01381 0.00018 0.00093 0.00227 0.00319 -0.01062 D32 -3.11806 0.00027 0.00192 -0.00247 -0.00057 -3.11863 D33 3.10979 0.00002 0.00033 0.00235 0.00268 3.11247 D34 0.00554 0.00011 0.00133 -0.00239 -0.00108 0.00446 D35 -3.06023 -0.00032 -0.00463 -0.01860 -0.02323 -3.08346 D36 1.17587 0.00010 -0.00108 -0.01620 -0.01729 1.15858 D37 -0.93282 -0.00013 -0.00330 -0.02002 -0.02333 -0.95616 D38 -1.02953 -0.00007 -0.00438 -0.01957 -0.02394 -1.05348 D39 -3.07662 0.00035 -0.00084 -0.01716 -0.01801 -3.09462 D40 1.09788 0.00011 -0.00306 -0.02099 -0.02405 1.07383 D41 1.10563 -0.00019 -0.00408 -0.01992 -0.02398 1.08164 D42 -0.94146 0.00023 -0.00053 -0.01751 -0.01804 -0.95950 D43 -3.05015 -0.00000 -0.00275 -0.02133 -0.02409 -3.07424 D44 -1.74692 0.00122 -0.01717 -0.00169 -0.01886 -1.76578 D45 2.46457 0.00041 -0.01834 -0.00067 -0.01901 2.44556 D46 0.38915 0.00078 -0.01778 0.00213 -0.01565 0.37350 D47 3.12187 -0.00070 0.00283 -0.00674 -0.00391 3.11796 D48 1.04043 -0.00021 0.00412 0.00296 0.00709 1.04753 D49 -1.00158 -0.00045 0.00275 0.00115 0.00388 -0.99771 D50 1.09659 -0.00004 0.00217 -0.00387 -0.00169 1.09490 D51 -0.98485 0.00045 0.00346 0.00583 0.00932 -0.97553 D52 -3.02687 0.00021 0.00210 0.00401 0.00610 -3.02077 D53 -1.02965 0.00003 0.00349 -0.00053 0.00295 -1.02670 D54 -3.11109 0.00053 0.00478 0.00917 0.01396 -3.09713 D55 1.13008 0.00028 0.00341 0.00736 0.01074 1.14082 D56 1.34843 0.00221 -0.00031 0.02034 0.02004 1.36848 D57 -2.84094 0.00099 0.00014 0.01523 0.01537 -2.82556 D58 -0.77301 0.00114 -0.00039 0.01590 0.01549 -0.75752 D59 2.77764 0.00019 0.00528 0.02915 0.03441 2.81205 D60 -0.40002 0.00025 0.00989 0.03421 0.04410 -0.35592 D61 -0.41634 0.00039 0.00788 0.04104 0.04892 -0.36742 D62 2.68919 0.00045 0.01249 0.04609 0.05861 2.74780 D63 3.12073 -0.00050 -0.00072 -0.00922 -0.00993 3.11079 D64 0.03264 -0.00011 -0.00242 -0.00519 -0.00759 0.02505 D65 -0.01964 -0.00024 -0.00211 -0.00217 -0.00427 -0.02391 D66 -3.10772 0.00015 -0.00381 0.00186 -0.00193 -3.10965 D67 -0.03126 0.00021 0.00010 0.00312 0.00321 -0.02805 D68 3.12380 0.00054 0.00233 0.01720 0.01954 -3.13985 D69 3.10937 0.00000 0.00119 -0.00240 -0.00122 3.10815 D70 -0.01876 0.00034 0.00342 0.01168 0.01511 -0.00365 D71 -3.13230 -0.00048 -0.00148 -0.01701 -0.01851 3.13238 D72 0.01048 -0.00023 -0.00283 -0.01019 -0.01303 -0.00255 D73 2.85744 0.00027 0.00009 0.00159 0.00169 2.85912 D74 0.43909 -0.00021 0.00761 -0.03211 -0.02450 0.41459 D75 -0.33734 -0.00015 0.00176 -0.00254 -0.00078 -0.33812 D76 -2.75569 -0.00063 0.00929 -0.03625 -0.02697 -2.78265 D77 -0.01588 -0.00006 0.00226 0.00202 0.00428 -0.01160 D78 -3.10637 0.00035 0.00069 0.00608 0.00676 -3.09960 D79 0.00990 -0.00012 0.00216 0.00217 0.00434 0.01423 D80 3.13501 -0.00053 -0.00058 -0.01505 -0.01560 3.11940 D81 0.01876 -0.00030 -0.00254 -0.00820 -0.01075 0.00802 D82 3.12472 -0.00039 -0.00348 -0.00340 -0.00690 3.11782 D83 -3.10917 0.00003 -0.00028 0.00605 0.00575 -3.10342 D84 -0.00322 -0.00005 -0.00122 0.01085 0.00960 0.00638 D85 -2.75699 0.00104 0.00062 0.00226 0.00288 -2.75411 D86 1.44480 0.00065 0.00005 0.00121 0.00125 1.44605 D87 -0.70163 0.00059 -0.00017 -0.00130 -0.00147 -0.70311 D88 -0.66297 0.00012 -0.00264 -0.00004 -0.00269 -0.66566 D89 -2.74437 -0.00027 -0.00321 -0.00110 -0.00432 -2.74869 D90 1.39238 -0.00033 -0.00343 -0.00361 -0.00704 1.38534 D91 1.38877 0.00047 -0.00135 0.00298 0.00163 1.39040 D92 -0.69263 0.00008 -0.00192 0.00192 0.00001 -0.69263 D93 -2.83906 0.00002 -0.00214 -0.00058 -0.00272 -2.84178 D94 2.65385 -0.00057 0.00403 -0.00476 -0.00073 2.65311 D95 0.50132 -0.00007 0.00651 -0.00290 0.00362 0.50494 D96 -1.52867 -0.00015 0.00616 -0.00286 0.00330 -1.52537 D97 -2.41838 0.00058 -0.00753 -0.00691 -0.01446 -2.43284 D98 1.77436 0.00039 -0.00930 -0.01307 -0.02238 1.75197 D99 -0.34375 0.00021 -0.00934 -0.00846 -0.01784 -0.36158 D100 -0.30452 0.00008 -0.00729 -0.01457 -0.02182 -0.32634 D101 -2.39497 -0.00010 -0.00906 -0.02073 -0.02974 -2.42471 D102 1.77012 -0.00028 -0.00911 -0.01612 -0.02520 1.74492 D103 1.71074 0.00005 -0.00744 -0.01484 -0.02230 1.68844 D104 -0.37971 -0.00014 -0.00921 -0.02101 -0.03022 -0.40992 D105 -2.49781 -0.00032 -0.00926 -0.01640 -0.02568 -2.52348 D106 2.98450 -0.00121 0.00207 -0.01175 -0.00971 2.97479 D107 0.75473 -0.00033 0.00409 0.00197 0.00602 0.76075 D108 -1.26237 -0.00045 0.00384 -0.00400 -0.00020 -1.26257 D109 0.57552 -0.00022 -0.00183 0.00344 0.00163 0.57714 D110 -1.41476 0.00004 -0.00162 0.00848 0.00687 -1.40789 D111 2.68344 -0.00031 -0.00169 0.00472 0.00304 2.68648 D112 2.61060 0.00020 0.00003 0.00784 0.00787 2.61847 D113 0.62033 0.00046 0.00024 0.01288 0.01311 0.63344 D114 -1.56466 0.00011 0.00016 0.00911 0.00928 -1.55537 D115 -1.47199 0.00001 -0.00100 0.00550 0.00451 -1.46748 D116 2.82092 0.00027 -0.00079 0.01054 0.00975 2.83067 D117 0.63593 -0.00008 -0.00086 0.00678 0.00592 0.64186 D118 -2.79800 0.00012 0.00039 0.02771 0.02810 -2.76990 D119 1.53781 0.00004 -0.00104 0.02646 0.02541 1.56323 D120 -0.66051 0.00030 0.00028 0.03008 0.03036 -0.63015 D121 -0.19863 0.00002 0.00687 0.02001 0.02693 -0.17170 D122 -2.33420 -0.00034 0.00842 0.01509 0.02354 -2.31067 D123 1.78804 -0.00005 0.00828 0.02008 0.02836 1.81640 D124 1.93873 -0.00018 0.00798 0.02335 0.03137 1.97009 D125 -0.19685 -0.00053 0.00953 0.01843 0.02798 -0.16887 D126 -2.35779 -0.00024 0.00939 0.02342 0.03280 -2.32499 D127 -2.30541 0.00045 0.00940 0.02420 0.03364 -2.27177 D128 1.84220 0.00009 0.01095 0.01928 0.03025 1.87245 D129 -0.31874 0.00038 0.01081 0.02427 0.03507 -0.28367 D130 0.34321 0.00008 0.00295 -0.01390 -0.01099 0.33222 D131 -1.66983 -0.00000 0.00137 -0.01865 -0.01725 -1.68707 D132 2.52754 -0.00016 0.00132 -0.01985 -0.01854 2.50901 D133 1.80680 -0.00104 0.00516 -0.00540 -0.00025 1.80656 D134 -0.30388 -0.00008 0.00589 -0.00553 0.00036 -0.30352 D135 -2.39320 -0.00048 0.00540 -0.00603 -0.00063 -2.39384 D136 -2.46505 -0.00045 0.00553 -0.00719 -0.00165 -2.46670 D137 1.70745 0.00051 0.00626 -0.00732 -0.00105 1.70640 D138 -0.38188 0.00010 0.00578 -0.00781 -0.00204 -0.38391 D139 -0.32841 -0.00036 0.00640 -0.00258 0.00381 -0.32459 D140 -2.43909 0.00060 0.00713 -0.00271 0.00442 -2.43467 D141 1.75477 0.00020 0.00664 -0.00321 0.00343 1.75820 D142 -0.58247 -0.00016 0.00378 -0.03690 -0.03311 -0.61558 D143 -2.52217 0.00009 0.00406 -0.03373 -0.02968 -2.55185 D144 1.62509 -0.00018 0.00292 -0.03749 -0.03456 1.59053 D145 2.73190 -0.00090 -0.00477 -0.01937 -0.02414 2.70776 D146 0.66302 -0.00051 -0.00502 -0.02019 -0.02521 0.63781 D147 -1.43346 -0.00025 -0.00371 -0.02059 -0.02429 -1.45775 D148 -1.42292 -0.00071 -0.00662 -0.01581 -0.02243 -1.44535 D149 2.79139 -0.00031 -0.00687 -0.01663 -0.02350 2.76788 D150 0.69491 -0.00006 -0.00556 -0.01703 -0.02258 0.67232 D151 0.71986 -0.00046 -0.00373 -0.01476 -0.01848 0.70138 D152 -1.34902 -0.00006 -0.00397 -0.01557 -0.01955 -1.36857 D153 2.83768 0.00020 -0.00267 -0.01598 -0.01863 2.81906 D154 0.08416 0.00027 -0.02070 -0.03846 -0.05920 0.02497 D155 -1.91548 -0.00024 -0.01941 -0.04579 -0.06516 -1.98063 D156 2.24424 -0.00039 -0.02233 -0.04682 -0.06915 2.17509 D157 -1.10110 0.00028 0.00363 0.03741 0.04102 -1.06009 D158 2.08460 0.00038 0.00479 0.03167 0.03644 2.12104 D159 0.98537 0.00031 0.00388 0.03812 0.04201 1.02738 D160 -2.11211 0.00041 0.00505 0.03238 0.03743 -2.07468 D161 3.06652 0.00004 0.00421 0.03547 0.03969 3.10621 D162 -0.03096 0.00015 0.00538 0.02973 0.03511 0.00415 D163 -0.11932 0.00013 -0.00793 0.00521 -0.00273 -0.12205 D164 -2.29736 -0.00024 -0.00931 0.00387 -0.00543 -2.30279 D165 1.95575 0.00015 -0.00897 0.00772 -0.00124 1.95451 D166 0.83476 -0.00031 -0.01681 -0.03831 -0.05508 0.77968 D167 -2.38674 -0.00021 -0.01309 -0.02999 -0.04305 -2.42979 D168 2.85218 -0.00048 -0.01544 -0.03408 -0.04955 2.80263 D169 -0.36931 -0.00039 -0.01172 -0.02576 -0.03753 -0.40684 D170 -1.33684 -0.00024 -0.01541 -0.03285 -0.04825 -1.38509 D171 1.72485 -0.00015 -0.01169 -0.02453 -0.03622 1.68862 D172 -0.89834 0.00054 0.00028 0.01153 0.01182 -0.88651 D173 -3.04722 -0.00022 -0.00180 0.00876 0.00697 -3.04025 D174 1.20215 -0.00048 -0.00288 0.00706 0.00418 1.20632 D175 -3.05892 0.00022 0.00498 0.00171 0.00660 -3.05232 D176 -0.40522 0.00065 0.01955 0.03548 0.05509 -0.35013 D177 0.12092 0.00014 0.00005 -0.00378 -0.00379 0.11713 D178 2.77462 0.00057 0.01463 0.02999 0.04470 2.81932 D179 3.00246 0.00088 -0.00703 0.01331 0.00629 3.00875 D180 0.73281 0.00044 -0.00563 0.00865 0.00303 0.73583 D181 -1.06813 0.00052 -0.00767 0.01330 0.00563 -1.06250 D182 -0.13302 -0.00019 0.00525 -0.01335 -0.00810 -0.14112 D183 -2.39457 -0.00090 0.00473 -0.01328 -0.00856 -2.40312 D184 2.06898 0.00023 0.00399 -0.01258 -0.00859 2.06040 D185 2.06297 -0.00024 0.01814 -0.02476 -0.00662 2.05635 D186 -0.14335 -0.00055 0.01880 -0.03174 -0.01294 -0.15629 D187 -2.37385 0.00039 0.01967 -0.02841 -0.00874 -2.38259 D188 2.02917 0.00168 -0.00068 0.03330 0.03263 2.06180 D189 -0.23652 0.00160 -0.00116 0.03259 0.03144 -0.20509 D190 -2.46000 0.00214 -0.00076 0.03230 0.03153 -2.42847 D191 -1.86066 0.00139 -0.00240 0.00244 0.00003 -1.86063 D192 0.29571 0.00159 -0.00172 0.00481 0.00309 0.29880 D193 2.53931 0.00134 -0.00226 0.00199 -0.00026 2.53905 D194 2.90720 0.00132 -0.00857 0.01064 0.00207 2.90927 D195 -1.17573 0.00223 -0.00918 0.01387 0.00469 -1.17103 D196 1.04154 0.00285 -0.00891 0.01568 0.00677 1.04831 Item Value Threshold Converged? Maximum Force 0.003457 0.002500 NO RMS Force 0.000598 0.001667 YES Maximum Displacement 0.367313 0.010000 NO RMS Displacement 0.073720 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H28N7O14P2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.460194 -3.961740 -0.093450 2 6 0 1.908485 -3.305144 1.053719 3 6 0 0.229123 -3.628702 -0.626934 4 6 0 -0.104562 -2.001133 1.063424 5 6 0 5.113419 -1.376055 1.320034 6 6 0 2.841612 0.406303 -1.939471 7 6 0 -0.200224 3.606553 -0.930317 8 6 0 -4.900579 -1.029399 0.658022 9 6 0 1.126345 -2.297056 1.631479 10 6 0 3.927372 -1.197185 -1.066039 11 6 0 4.585925 -2.385777 -0.692133 12 6 0 3.970492 -0.159386 -0.128406 13 6 0 1.229398 3.650957 -0.430551 14 6 0 -3.879540 -1.492494 -0.361904 15 6 0 2.270543 3.981413 -1.507585 16 6 0 -4.133541 -2.836739 -1.089560 17 6 0 3.552012 3.392561 -0.869555 18 6 0 -2.701201 -3.487370 -1.132186 19 6 0 3.020762 2.169763 -0.088280 20 6 0 -1.827640 -2.305172 -0.657511 21 6 0 1.653110 -1.616559 2.880110 22 7 0 4.601101 -3.500235 -1.487290 23 7 0 1.103993 -0.407992 3.192199 24 7 0 5.168546 -2.452260 0.516188 25 7 0 4.538755 -0.191808 1.079588 26 7 0 3.216615 -0.822187 -2.195773 27 7 0 3.266931 0.882624 -0.708687 28 7 0 -0.530244 -2.675247 -0.031688 29 8 0 2.339319 5.385846 -1.688224 30 8 0 -4.664713 -2.704850 -2.395595 31 8 0 4.060027 4.304955 0.077496 32 8 0 -2.354456 -3.985348 -2.390990 33 8 0 -1.167559 1.496392 1.908974 34 8 0 -5.642658 2.456763 1.370006 35 8 0 2.503481 -2.178313 3.550312 36 8 0 -1.510590 0.868950 -0.558603 37 8 0 -5.033004 1.476758 -0.981188 38 8 0 1.604697 2.356449 0.047239 39 8 0 -2.619303 -1.674829 0.304198 40 8 0 -1.104254 3.364889 0.179526 41 8 0 -4.471797 0.219692 1.245112 42 8 0 -3.257024 2.355833 0.771437 43 15 0 -1.717523 1.921274 0.453895 44 15 0 -4.663250 1.596779 0.443645 45 1 0 2.068194 -4.714829 -0.581601 46 1 0 2.864503 -3.546249 1.506905 47 1 0 -0.191181 -4.086210 -1.516164 48 1 0 -0.789678 -1.256974 1.446610 49 1 0 5.590032 -1.490057 2.290013 50 1 0 2.238370 1.015058 -2.599515 51 1 0 -0.480449 4.578948 -1.341413 52 1 0 -0.335126 2.826579 -1.683821 53 1 0 -4.969539 -1.728587 1.493751 54 1 0 -5.880960 -0.926613 0.184161 55 1 0 1.314569 4.396119 0.372152 56 1 0 -3.758875 -0.698167 -1.113312 57 1 0 2.027329 3.467600 -2.448215 58 1 0 -4.827503 -3.484309 -0.547076 59 1 0 4.314489 3.102916 -1.605975 60 1 0 -2.637133 -4.283479 -0.379596 61 1 0 3.500732 2.126750 0.892647 62 1 0 -1.585881 -1.627937 -1.488509 63 1 0 5.302856 -4.189379 -1.243880 64 1 0 4.457993 -3.351160 -2.478195 65 1 0 1.525873 0.065171 3.982050 66 1 0 0.614688 0.171934 2.520098 67 1 0 2.718958 5.578990 -2.559928 68 1 0 -4.504058 -1.806017 -2.728331 69 1 0 3.884659 5.196672 -0.276454 70 1 0 -3.108351 -3.783818 -2.982410 71 1 0 -1.190327 2.222620 2.557483 72 1 0 -6.318837 2.912023 0.838643 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0882964 0.0594902 0.0434654 724 basis functions, 1392 primitive gaussians, 724 cartesian basis functions 172 alpha electrons 172 beta electrons nuclear repulsion energy 6698.6337820045 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2936.11988424 A.U. after 12 cycles Convg = 0.7605D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010465327 RMS 0.001162688 Step number 45 out of a maximum of 413 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.61D-01 RLast= 3.03D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00161 0.00333 0.00370 0.00431 0.00523 Eigenvalues --- 0.00729 0.00785 0.00964 0.01123 0.01178 Eigenvalues --- 0.01315 0.01480 0.01522 0.01660 0.01772 Eigenvalues --- 0.01871 0.01956 0.01982 0.02026 0.02069 Eigenvalues --- 0.02080 0.02118 0.02182 0.02222 0.02238 Eigenvalues --- 0.02301 0.02348 0.02382 0.02560 0.02662 Eigenvalues --- 0.02796 0.02803 0.02925 0.03077 0.03222 Eigenvalues --- 0.03246 0.03479 0.03548 0.03703 0.03780 Eigenvalues --- 0.03834 0.04123 0.04167 0.04462 0.04495 Eigenvalues --- 0.04617 0.04856 0.05005 0.05062 0.05176 Eigenvalues --- 0.05301 0.05364 0.05493 0.05521 0.05585 Eigenvalues --- 0.05706 0.05837 0.05863 0.05932 0.06015 Eigenvalues --- 0.06141 0.06289 0.06339 0.06536 0.07011 Eigenvalues --- 0.07134 0.07989 0.08244 0.08412 0.08648 Eigenvalues --- 0.08868 0.09283 0.10136 0.11205 0.11715 Eigenvalues --- 0.11854 0.11976 0.13104 0.13734 0.14021 Eigenvalues --- 0.14269 0.14524 0.14841 0.15154 0.15462 Eigenvalues --- 0.15660 0.15878 0.15972 0.15976 0.15995 Eigenvalues --- 0.16002 0.16011 0.16023 0.16047 0.16056 Eigenvalues --- 0.16084 0.16097 0.16148 0.16269 0.16706 Eigenvalues --- 0.16932 0.17349 0.18051 0.18303 0.18727 Eigenvalues --- 0.19075 0.19668 0.19800 0.20186 0.20654 Eigenvalues --- 0.21264 0.21759 0.22081 0.22581 0.22796 Eigenvalues --- 0.23529 0.23714 0.23729 0.23870 0.24602 Eigenvalues --- 0.24836 0.24871 0.25050 0.25057 0.25237 Eigenvalues --- 0.25433 0.25553 0.25932 0.26102 0.27154 Eigenvalues --- 0.27689 0.27811 0.28513 0.28894 0.30030 Eigenvalues --- 0.30899 0.33234 0.33865 0.34011 0.34095 Eigenvalues --- 0.34178 0.34201 0.34220 0.34234 0.34260 Eigenvalues --- 0.34334 0.34350 0.34806 0.35461 0.35853 Eigenvalues --- 0.37070 0.38198 0.38956 0.39249 0.39540 Eigenvalues --- 0.39927 0.40432 0.40778 0.41402 0.41485 Eigenvalues --- 0.41657 0.43218 0.43523 0.43654 0.43696 Eigenvalues --- 0.43872 0.43994 0.44180 0.44481 0.44800 Eigenvalues --- 0.44948 0.46041 0.47852 0.49299 0.49804 Eigenvalues --- 0.50443 0.50669 0.51025 0.51184 0.51354 Eigenvalues --- 0.51540 0.51692 0.52353 0.53362 0.53845 Eigenvalues --- 0.55590 0.55786 0.56873 0.57876 0.60918 Eigenvalues --- 0.61008 0.61217 0.62824 0.63387 0.65041 Eigenvalues --- 0.68243 0.72296 0.76883 0.78610 0.84929 Eigenvalues --- 0.93407 0.94243 0.96990 0.97833 0.98982 Eigenvalues --- 0.99787 1.00516 1.58453 2.53516 176.64368 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.341 < 0.620 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.03778 0.30325 -0.07675 -0.26074 -0.00354 Cosine: 0.804 > 0.670 Length: 1.150 GDIIS step was calculated using 5 of the last 45 vectors. Iteration 1 RMS(Cart)= 0.13737317 RMS(Int)= 0.00233097 Iteration 2 RMS(Cart)= 0.01090665 RMS(Int)= 0.00009917 Iteration 3 RMS(Cart)= 0.00003613 RMS(Int)= 0.00009867 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009867 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63756 -0.00031 0.00095 0.00196 0.00290 2.64046 R2 2.61238 0.00016 -0.00056 -0.00024 -0.00080 2.61158 R3 2.04850 -0.00068 0.00059 -0.00088 -0.00029 2.04821 R4 2.64682 -0.00054 0.00029 0.00135 0.00162 2.64845 R5 2.05057 -0.00010 0.00018 0.00104 0.00122 2.05180 R6 2.56337 0.00012 0.00036 -0.00003 0.00035 2.56372 R7 2.04989 -0.00005 -0.00014 -0.00032 -0.00046 2.04943 R8 2.62215 -0.00064 0.00144 -0.00115 0.00029 2.62245 R9 2.55980 -0.00038 -0.00056 -0.00100 -0.00155 2.55825 R10 2.04404 -0.00037 0.00035 0.00054 0.00089 2.04493 R11 2.54056 0.00073 -0.00005 0.00120 0.00114 2.54170 R12 2.52863 -0.00045 0.00039 -0.00007 0.00031 2.52894 R13 2.05365 -0.00019 0.00008 -0.00107 -0.00099 2.05266 R14 2.47511 -0.00017 0.00006 -0.00001 0.00005 2.47516 R15 2.62026 -0.00032 0.00099 -0.00076 0.00023 2.62049 R16 2.04418 0.00007 -0.00031 -0.00007 -0.00038 2.04380 R17 2.86314 -0.00050 0.00158 0.00008 0.00165 2.86480 R18 2.74331 0.00152 -0.00210 0.00076 -0.00135 2.74196 R19 2.06411 -0.00014 0.00035 0.00032 0.00067 2.06478 R20 2.06519 0.00012 -0.00012 -0.00068 -0.00079 2.06440 R21 2.86418 -0.00085 0.00032 -0.00124 -0.00092 2.86327 R22 2.73113 -0.00032 -0.00114 -0.00175 -0.00290 2.72824 R23 2.06323 0.00001 0.00020 0.00006 0.00026 2.06349 R24 2.06686 0.00002 -0.00021 0.00030 0.00009 2.06695 R25 2.86568 -0.00031 -0.00081 0.00003 -0.00078 2.86491 R26 2.66327 -0.00029 0.00039 0.00048 0.00087 2.66415 R27 2.64429 0.00011 -0.00059 -0.00132 -0.00190 2.64240 R28 2.61991 -0.00042 -0.00066 -0.00112 -0.00178 2.61813 R29 2.58728 -0.00004 -0.00404 -0.00391 -0.00795 2.57934 R30 2.53808 0.00039 0.00122 0.00107 0.00229 2.54037 R31 2.52349 0.00032 0.00065 0.00099 0.00164 2.52513 R32 2.61678 -0.00022 -0.00010 -0.00018 -0.00028 2.61650 R33 2.89886 -0.00002 0.00038 0.00082 0.00122 2.90008 R34 2.70230 0.00081 0.00040 -0.00022 0.00016 2.70245 R35 2.07599 -0.00018 0.00035 -0.00033 0.00001 2.07601 R36 2.92816 -0.00052 0.00132 -0.00196 -0.00069 2.92747 R37 2.71565 -0.00062 0.00233 0.00060 0.00291 2.71856 R38 2.07881 0.00029 -0.00028 -0.00072 -0.00100 2.07781 R39 2.92511 -0.00105 -0.00073 -0.00109 -0.00177 2.92334 R40 2.67901 -0.00008 -0.00024 0.00021 -0.00003 2.67898 R41 2.07693 0.00013 -0.00005 0.00069 0.00064 2.07757 R42 2.97398 0.00019 -0.00352 -0.00307 -0.00660 2.96738 R43 2.67599 0.00098 0.00062 0.00348 0.00410 2.68009 R44 2.06596 0.00005 0.00008 0.00036 0.00044 2.06640 R45 2.92013 -0.00084 -0.00212 -0.00386 -0.00599 2.91415 R46 2.66408 -0.00004 0.00071 0.00024 0.00095 2.66503 R47 2.07662 0.00012 -0.00035 0.00009 -0.00026 2.07636 R48 2.91901 -0.00054 -0.00084 -0.00148 -0.00227 2.91674 R49 2.64075 -0.00024 -0.00016 -0.00289 -0.00305 2.63770 R50 2.07379 0.00040 -0.00051 0.00103 0.00053 2.07431 R51 2.73993 0.00013 0.00138 0.00230 0.00368 2.74361 R52 2.71125 0.00156 -0.00103 -0.00184 -0.00292 2.70833 R53 2.06529 0.00005 -0.00028 -0.00020 -0.00048 2.06481 R54 2.81045 -0.00048 0.00097 -0.00164 -0.00068 2.80978 R55 2.63815 0.00045 -0.00191 0.00263 0.00075 2.63890 R56 2.07668 0.00008 -0.00024 0.00020 -0.00004 2.07664 R57 2.57694 -0.00243 0.00355 -0.00318 0.00037 2.57731 R58 2.30505 0.00048 -0.00076 0.00057 -0.00019 2.30487 R59 1.91472 -0.00002 -0.00113 -0.00134 -0.00248 1.91224 R60 1.91282 0.00008 -0.00105 -0.00087 -0.00192 1.91090 R61 1.91388 -0.00015 0.00007 -0.00064 -0.00057 1.91332 R62 1.91549 -0.00029 0.00055 0.00112 0.00167 1.91716 R63 1.83342 0.00009 0.00006 0.00043 0.00048 1.83391 R64 1.83646 0.00005 -0.00010 -0.00080 -0.00089 1.83557 R65 1.84303 0.00020 -0.00053 -0.00058 -0.00111 1.84193 R66 1.85034 0.00076 -0.00086 0.00123 0.00037 1.85071 R67 3.04723 0.00244 0.00086 0.00418 0.00504 3.05227 R68 1.84041 -0.00007 -0.00004 0.00043 0.00038 1.84079 R69 3.02176 0.00037 -0.00067 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-2.42471 0.00014 0.01219 0.02878 0.04099 -2.38372 D102 1.74492 -0.00044 0.01552 0.02191 0.03743 1.78234 D103 1.68844 0.00060 0.01116 0.02042 0.03158 1.72003 D104 -0.40992 0.00042 0.01190 0.02905 0.04095 -0.36898 D105 -2.52348 -0.00016 0.01523 0.02219 0.03738 -2.48610 D106 2.97479 -0.00207 -0.00993 -0.02900 -0.03893 2.93586 D107 0.76075 -0.00054 -0.00775 -0.01864 -0.02640 0.73435 D108 -1.26257 -0.00049 -0.00979 -0.02265 -0.03241 -1.29498 D109 0.57714 0.00038 0.00131 0.00074 0.00195 0.57909 D110 -1.40789 0.00025 0.00245 0.00185 0.00426 -1.40363 D111 2.68648 0.00036 0.00169 0.00266 0.00428 2.69076 D112 2.61847 0.00009 -0.00022 0.00163 0.00135 2.61982 D113 0.63344 -0.00004 0.00092 0.00274 0.00366 0.63710 D114 -1.55537 0.00008 0.00016 0.00354 0.00368 -1.55170 D115 -1.46748 -0.00001 -0.00044 -0.00019 -0.00065 -1.46814 D116 2.83067 -0.00014 0.00070 0.00092 0.00165 2.83233 D117 0.64186 -0.00002 -0.00006 0.00173 0.00167 0.64353 D118 -2.76990 -0.00003 -0.00053 -0.01250 -0.01310 -2.78300 D119 1.56323 0.00018 -0.00059 -0.01470 -0.01521 1.54801 D120 -0.63015 0.00003 -0.00111 -0.01294 -0.01406 -0.64420 D121 -0.17170 -0.00020 -0.01054 -0.01514 -0.02571 -0.19741 D122 -2.31067 0.00021 -0.01172 -0.02054 -0.03228 -2.34294 D123 1.81640 -0.00021 -0.01211 -0.01732 -0.02946 1.78695 D124 1.97009 -0.00006 -0.01186 -0.02113 -0.03301 1.93709 D125 -0.16887 0.00036 -0.01303 -0.02653 -0.03957 -0.20844 D126 -2.32499 -0.00006 -0.01343 -0.02331 -0.03675 -2.36174 D127 -2.27177 0.00032 -0.01383 -0.01559 -0.02943 -2.30120 D128 1.87245 0.00073 -0.01501 -0.02099 -0.03599 1.83646 D129 -0.28367 0.00031 -0.01540 -0.01777 -0.03317 -0.31684 D130 0.33222 0.00025 -0.01013 -0.05852 -0.06870 0.26352 D131 -1.68707 0.00008 -0.00958 -0.05500 -0.06453 -1.75160 D132 2.50901 0.00039 -0.01092 -0.05644 -0.06736 2.44164 D133 1.80656 0.00066 -0.00676 -0.01563 -0.02237 1.78419 D134 -0.30352 0.00000 -0.01014 -0.01442 -0.02456 -0.32808 D135 -2.39384 -0.00011 -0.00888 -0.01656 -0.02539 -2.41923 D136 -2.46670 0.00073 -0.00838 -0.01534 -0.02373 -2.49043 D137 1.70640 0.00007 -0.01176 -0.01413 -0.02592 1.68048 D138 -0.38391 -0.00005 -0.01049 -0.01627 -0.02675 -0.41066 D139 -0.32459 0.00060 -0.00876 -0.01474 -0.02349 -0.34809 D140 -2.43467 -0.00006 -0.01215 -0.01353 -0.02568 -2.46036 D141 1.75820 -0.00018 -0.01088 -0.01567 -0.02652 1.73168 D142 -0.61558 0.00014 -0.01479 -0.01327 -0.02814 -0.64372 D143 -2.55185 -0.00020 -0.01408 -0.01346 -0.02745 -2.57930 D144 1.59053 0.00002 -0.01314 -0.01529 -0.02844 1.56209 D145 2.70776 -0.00145 0.00847 -0.00227 0.00619 2.71395 D146 0.63781 -0.00023 0.00759 0.00489 0.01245 0.65026 D147 -1.45775 -0.00046 0.00541 0.00475 0.01016 -1.44759 D148 -1.44535 -0.00099 0.01165 -0.00030 0.01135 -1.43400 D149 2.76788 0.00023 0.01078 0.00686 0.01761 2.78549 D150 0.67232 0.00000 0.00860 0.00671 0.01531 0.68764 D151 0.70138 -0.00089 0.00855 0.00228 0.01084 0.71222 D152 -1.36857 0.00033 0.00767 0.00944 0.01709 -1.35147 D153 2.81906 0.00010 0.00549 0.00930 0.01480 2.83386 D154 0.02497 0.00024 0.03767 0.10326 0.14091 0.16587 D155 -1.98063 0.00025 0.03599 0.10054 0.13656 -1.84407 D156 2.17509 0.00021 0.03915 0.09805 0.13719 2.31228 D157 -1.06009 -0.00013 -0.00163 0.03794 0.03641 -1.02367 D158 2.12104 -0.00084 -0.00614 0.03069 0.02464 2.14569 D159 1.02738 -0.00039 0.00039 0.03694 0.03723 1.06461 D160 -2.07468 -0.00110 -0.00412 0.02970 0.02546 -2.04922 D161 3.10621 0.00074 -0.00225 0.03666 0.03443 3.14064 D162 0.00415 0.00003 -0.00676 0.02942 0.02266 0.02681 D163 -0.12205 -0.00026 0.01578 0.02388 0.03977 -0.08229 D164 -2.30279 0.00186 0.01589 0.02512 0.04105 -2.26174 D165 1.95451 0.00010 0.01807 0.02702 0.04509 1.99960 D166 0.77968 -0.00032 0.01702 -0.00946 0.00757 0.78725 D167 -2.42979 -0.00000 0.01956 0.00325 0.02279 -2.40699 D168 2.80263 -0.00107 0.01714 -0.01299 0.00416 2.80679 D169 -0.40684 -0.00076 0.01968 -0.00029 0.01939 -0.38745 D170 -1.38509 -0.00057 0.01716 -0.01241 0.00475 -1.38034 D171 1.68862 -0.00025 0.01970 0.00029 0.01998 1.70861 D172 -0.88651 0.00041 0.00034 0.00838 0.00881 -0.87771 D173 -3.04025 0.00134 0.00119 0.01246 0.01369 -3.02656 D174 1.20632 0.00029 0.00355 0.00793 0.01152 1.21784 D175 -3.05232 0.00014 -0.00282 0.01946 0.01652 -3.03581 D176 -0.35013 0.00005 -0.01558 -0.02435 -0.03980 -0.38994 D177 0.11713 0.00010 -0.00127 0.02096 0.01956 0.13669 D178 2.81932 0.00002 -0.01403 -0.02285 -0.03676 2.78256 D179 3.00875 0.00092 0.01537 0.03962 0.05506 3.06382 D180 0.73583 -0.00233 0.01292 0.02874 0.04155 0.77738 D181 -1.06250 0.00338 0.01604 0.04438 0.06046 -1.00204 D182 -0.14112 -0.00042 -0.01342 -0.04645 -0.05989 -0.20101 D183 -2.40312 0.00174 -0.01380 -0.04013 -0.05393 -2.45705 D184 2.06040 -0.00212 -0.01179 -0.04536 -0.05714 2.00326 D185 2.05635 0.00097 -0.03495 -0.09845 -0.13332 1.92303 D186 -0.15629 -0.00083 -0.03918 -0.11251 -0.15167 -0.30796 D187 -2.38259 0.00108 -0.04075 -0.10526 -0.14611 -2.52870 D188 2.06180 -0.00037 0.01081 0.03750 0.04833 2.11013 D189 -0.20509 0.00158 0.00991 0.04028 0.05018 -0.15491 D190 -2.42847 -0.00179 0.01053 0.03841 0.04893 -2.37954 D191 -1.86063 0.00063 0.00527 -0.01481 -0.00946 -1.87009 D192 0.29880 0.00205 0.00507 -0.01209 -0.00701 0.29179 D193 2.53905 0.00087 0.00448 -0.02298 -0.01859 2.52046 D194 2.90927 0.00292 0.01761 0.02586 0.04347 2.95274 D195 -1.17103 0.00197 0.01988 0.03079 0.05067 -1.12037 D196 1.04831 0.00587 0.01926 0.03259 0.05185 1.10015 Item Value Threshold Converged? Maximum Force 0.010465 0.002500 NO RMS Force 0.001163 0.001667 YES Maximum Displacement 0.619015 0.010000 NO RMS Displacement 0.140911 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H28N7O14P2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.494453 -4.008321 0.092917 2 6 0 1.898162 -3.354270 1.259796 3 6 0 0.297339 -3.656654 -0.501337 4 6 0 -0.093997 -2.021108 1.169001 5 6 0 4.916084 -1.535693 1.210376 6 6 0 2.925221 0.574397 -2.038040 7 6 0 -0.175443 3.639163 -0.958165 8 6 0 -4.861608 -1.056181 0.594247 9 6 0 1.102918 -2.333438 1.798020 10 6 0 3.920893 -1.120347 -1.234473 11 6 0 4.516129 -2.358099 -0.916326 12 6 0 3.909286 -0.170573 -0.208302 13 6 0 1.214929 3.666716 -0.354579 14 6 0 -3.803243 -1.489123 -0.399828 15 6 0 2.321667 4.075948 -1.335819 16 6 0 -4.030701 -2.829864 -1.141816 17 6 0 3.563138 3.439346 -0.667551 18 6 0 -2.609409 -3.496701 -1.110081 19 6 0 2.992172 2.161907 -0.019309 20 6 0 -1.742836 -2.315268 -0.624730 21 6 0 1.572919 -1.652288 3.068264 22 7 0 4.556501 -3.399232 -1.798051 23 7 0 1.038258 -0.424615 3.327210 24 7 0 5.002251 -2.543019 0.323291 25 7 0 4.381663 -0.321739 1.032483 26 7 0 3.304347 -0.633067 -2.375485 27 7 0 3.260202 0.930629 -0.740416 28 7 0 -0.474779 -2.689945 0.055293 29 8 0 2.394636 5.490075 -1.404169 30 8 0 -4.478235 -2.684985 -2.479777 31 8 0 4.004821 4.274540 0.379459 32 8 0 -2.217402 -4.034041 -2.337226 33 8 0 -1.152498 1.467256 1.768009 34 8 0 -5.658722 2.426070 1.310457 35 8 0 2.361716 -2.226203 3.800415 36 8 0 -1.542009 0.896219 -0.711624 37 8 0 -5.042785 1.432681 -1.037744 38 8 0 1.574436 2.350315 0.073162 39 8 0 -2.559460 -1.663455 0.301726 40 8 0 -1.172073 3.384508 0.065181 41 8 0 -4.487513 0.198965 1.201693 42 8 0 -3.272312 2.335982 0.706609 43 15 0 -1.736636 1.919474 0.331650 44 15 0 -4.675844 1.568376 0.386133 45 1 0 2.117375 -4.767117 -0.366389 46 1 0 2.832121 -3.602269 1.754875 47 1 0 -0.087629 -4.108020 -1.409213 48 1 0 -0.790296 -1.273011 1.524708 49 1 0 5.315295 -1.744367 2.198790 50 1 0 2.381023 1.249766 -2.684134 51 1 0 -0.417673 4.623637 -1.365579 52 1 0 -0.259261 2.880711 -1.739916 53 1 0 -4.937354 -1.764338 1.421978 54 1 0 -5.828989 -0.975536 0.090230 55 1 0 1.231467 4.365617 0.492848 56 1 0 -3.666089 -0.686464 -1.138674 57 1 0 2.140160 3.637191 -2.327401 58 1 0 -4.763746 -3.468985 -0.641921 59 1 0 4.371886 3.210024 -1.375092 60 1 0 -2.589391 -4.273673 -0.334960 61 1 0 3.427545 2.024264 0.973360 62 1 0 -1.465830 -1.652712 -1.456531 63 1 0 5.224157 -4.128703 -1.583389 64 1 0 4.441413 -3.173100 -2.776905 65 1 0 1.440296 0.047252 4.127729 66 1 0 0.639325 0.165661 2.604941 67 1 0 2.838777 5.747013 -2.227890 68 1 0 -4.342070 -1.772106 -2.782458 69 1 0 3.871044 5.191447 0.077074 70 1 0 -2.879514 -3.728393 -2.990922 71 1 0 -1.218517 2.169172 2.440198 72 1 0 -6.306681 2.915531 0.774668 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0864647 0.0601060 0.0438699 724 basis functions, 1392 primitive gaussians, 724 cartesian basis functions 172 alpha electrons 172 beta electrons nuclear repulsion energy 6691.4591979018 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2936.12003380 A.U. after 14 cycles Convg = 0.1780D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004784126 RMS 0.000945342 Step number 46 out of a maximum of 413 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.96D-01 RLast= 5.33D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00215 0.00349 0.00357 0.00445 0.00573 Eigenvalues --- 0.00666 0.00757 0.00928 0.01082 0.01220 Eigenvalues --- 0.01318 0.01477 0.01514 0.01643 0.01763 Eigenvalues --- 0.01872 0.01962 0.01984 0.02021 0.02067 Eigenvalues --- 0.02089 0.02125 0.02181 0.02233 0.02271 Eigenvalues --- 0.02345 0.02367 0.02411 0.02556 0.02695 Eigenvalues --- 0.02775 0.02818 0.02868 0.03083 0.03225 Eigenvalues --- 0.03267 0.03501 0.03537 0.03713 0.03771 Eigenvalues --- 0.03868 0.04101 0.04181 0.04451 0.04498 Eigenvalues --- 0.04532 0.04817 0.04996 0.05058 0.05187 Eigenvalues --- 0.05296 0.05358 0.05511 0.05524 0.05585 Eigenvalues --- 0.05701 0.05833 0.05872 0.05945 0.06024 Eigenvalues --- 0.06143 0.06285 0.06351 0.06565 0.07013 Eigenvalues --- 0.07144 0.07930 0.08259 0.08389 0.08775 Eigenvalues --- 0.08842 0.09247 0.10116 0.11077 0.11733 Eigenvalues --- 0.11959 0.12026 0.13149 0.13754 0.14013 Eigenvalues --- 0.14269 0.14421 0.14819 0.15160 0.15601 Eigenvalues --- 0.15685 0.15879 0.15971 0.15979 0.15998 Eigenvalues --- 0.16005 0.16010 0.16036 0.16052 0.16072 Eigenvalues --- 0.16090 0.16101 0.16144 0.16262 0.16700 Eigenvalues --- 0.17028 0.17356 0.18105 0.18394 0.18797 Eigenvalues --- 0.19133 0.19762 0.19811 0.20112 0.20662 Eigenvalues --- 0.21221 0.21809 0.22088 0.22668 0.22691 Eigenvalues --- 0.23526 0.23720 0.23741 0.24007 0.24606 Eigenvalues --- 0.24830 0.24885 0.25033 0.25068 0.25229 Eigenvalues --- 0.25406 0.25510 0.25921 0.26086 0.27359 Eigenvalues --- 0.27802 0.27817 0.28675 0.29139 0.30202 Eigenvalues --- 0.30914 0.33500 0.33869 0.34012 0.34092 Eigenvalues --- 0.34191 0.34201 0.34227 0.34239 0.34261 Eigenvalues --- 0.34336 0.34359 0.34822 0.35456 0.36033 Eigenvalues --- 0.37131 0.38308 0.39044 0.39488 0.39566 Eigenvalues --- 0.39941 0.40427 0.40776 0.41414 0.41654 Eigenvalues --- 0.41801 0.43212 0.43602 0.43658 0.43704 Eigenvalues --- 0.43923 0.43990 0.44244 0.44500 0.44832 Eigenvalues --- 0.44914 0.46051 0.47901 0.49275 0.49772 Eigenvalues --- 0.50434 0.50662 0.51056 0.51184 0.51351 Eigenvalues --- 0.51547 0.51689 0.52349 0.53327 0.53793 Eigenvalues --- 0.55536 0.55776 0.56945 0.58535 0.60912 Eigenvalues --- 0.61010 0.61311 0.63014 0.63360 0.64916 Eigenvalues --- 0.68843 0.72370 0.76890 0.78609 0.85137 Eigenvalues --- 0.93467 0.94365 0.97009 0.97782 0.98956 Eigenvalues --- 0.99834 1.00520 1.56829 2.61673 176.83599 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.879 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.07167113 RMS(Int)= 0.00059025 Iteration 2 RMS(Cart)= 0.00296102 RMS(Int)= 0.00002257 Iteration 3 RMS(Cart)= 0.00000201 RMS(Int)= 0.00002256 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002256 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64046 -0.00198 0.00000 -0.00163 -0.00163 2.63883 R2 2.61158 0.00029 0.00000 0.00077 0.00077 2.61235 R3 2.04821 -0.00037 0.00000 -0.00041 -0.00041 2.04780 R4 2.64845 -0.00122 0.00000 -0.00100 -0.00101 2.64744 R5 2.05180 -0.00107 0.00000 -0.00098 -0.00098 2.05082 R6 2.56372 0.00043 0.00000 0.00017 0.00017 2.56389 R7 2.04943 0.00016 0.00000 0.00016 0.00016 2.04959 R8 2.62245 -0.00026 0.00000 -0.00128 -0.00129 2.62116 R9 2.55825 -0.00010 0.00000 0.00044 0.00044 2.55869 R10 2.04493 -0.00046 0.00000 -0.00055 -0.00055 2.04438 R11 2.54170 0.00017 0.00000 -0.00025 -0.00026 2.54144 R12 2.52894 -0.00098 0.00000 -0.00073 -0.00073 2.52821 R13 2.05266 0.00047 0.00000 0.00034 0.00034 2.05300 R14 2.47516 -0.00002 0.00000 -0.00016 -0.00017 2.47499 R15 2.62049 -0.00030 0.00000 -0.00088 -0.00088 2.61961 R16 2.04380 0.00016 0.00000 0.00039 0.00039 2.04419 R17 2.86480 -0.00127 0.00000 -0.00258 -0.00258 2.86222 R18 2.74196 0.00046 0.00000 0.00269 0.00269 2.74466 R19 2.06478 -0.00026 0.00000 -0.00024 -0.00024 2.06454 R20 2.06440 0.00053 0.00000 0.00046 0.00046 2.06485 R21 2.86327 0.00072 0.00000 -0.00018 -0.00018 2.86309 R22 2.72824 0.00023 0.00000 0.00028 0.00028 2.72851 R23 2.06349 -0.00006 0.00000 -0.00001 -0.00001 2.06348 R24 2.06695 0.00006 0.00000 0.00020 0.00020 2.06716 R25 2.86491 -0.00093 0.00000 0.00013 0.00013 2.86503 R26 2.66415 0.00041 0.00000 0.00067 0.00067 2.66482 R27 2.64240 -0.00008 0.00000 -0.00011 -0.00010 2.64230 R28 2.61813 0.00018 0.00000 0.00050 0.00050 2.61862 R29 2.57934 0.00075 0.00000 0.00188 0.00188 2.58122 R30 2.54037 0.00046 0.00000 -0.00094 -0.00094 2.53943 R31 2.52513 0.00025 0.00000 -0.00046 -0.00045 2.52468 R32 2.61650 -0.00042 0.00000 0.00049 0.00050 2.61700 R33 2.90008 -0.00000 0.00000 -0.00010 -0.00009 2.89999 R34 2.70245 -0.00031 0.00000 -0.00140 -0.00140 2.70105 R35 2.07601 -0.00017 0.00000 -0.00016 -0.00016 2.07585 R36 2.92747 -0.00037 0.00000 -0.00041 -0.00041 2.92706 R37 2.71856 0.00027 0.00000 -0.00038 -0.00038 2.71818 R38 2.07781 0.00010 0.00000 0.00000 0.00000 2.07781 R39 2.92334 0.00052 0.00000 0.00092 0.00092 2.92426 R40 2.67898 -0.00012 0.00000 0.00001 0.00001 2.67900 R41 2.07757 0.00004 0.00000 0.00028 0.00028 2.07785 R42 2.96738 0.00020 0.00000 0.00465 0.00465 2.97203 R43 2.68009 0.00039 0.00000 -0.00104 -0.00104 2.67905 R44 2.06640 -0.00000 0.00000 -0.00025 -0.00025 2.06615 R45 2.91415 0.00071 0.00000 0.00165 0.00164 2.91578 R46 2.66503 -0.00013 0.00000 -0.00061 -0.00061 2.66442 R47 2.07636 0.00020 0.00000 0.00047 0.00047 2.07683 R48 2.91674 0.00067 0.00000 -0.00120 -0.00120 2.91553 R49 2.63770 0.00019 0.00000 0.00076 0.00076 2.63846 R50 2.07431 -0.00026 0.00000 0.00034 0.00034 2.07465 R51 2.74361 -0.00066 0.00000 -0.00114 -0.00114 2.74247 R52 2.70833 0.00027 0.00000 0.00049 0.00048 2.70881 R53 2.06481 0.00010 0.00000 0.00029 0.00029 2.06510 R54 2.80978 0.00043 0.00000 0.00013 0.00013 2.80990 R55 2.63890 0.00199 0.00000 0.00287 0.00287 2.64177 R56 2.07664 0.00015 0.00000 0.00053 0.00053 2.07717 R57 2.57731 -0.00081 0.00000 -0.00332 -0.00332 2.57399 R58 2.30487 -0.00011 0.00000 0.00054 0.00054 2.30541 R59 1.91224 0.00059 0.00000 0.00053 0.00053 1.91277 R60 1.91090 0.00066 0.00000 0.00064 0.00064 1.91155 R61 1.91332 0.00053 0.00000 0.00016 0.00016 1.91348 R62 1.91716 -0.00087 0.00000 -0.00096 -0.00096 1.91620 R63 1.83391 -0.00003 0.00000 0.00006 0.00006 1.83396 R64 1.83557 0.00027 0.00000 0.00030 0.00030 1.83587 R65 1.84193 0.00052 0.00000 0.00030 0.00030 1.84222 R66 1.85071 0.00083 0.00000 0.00020 0.00020 1.85091 R67 3.05227 0.00173 0.00000 0.00066 0.00066 3.05293 R68 1.84079 -0.00020 0.00000 0.00014 0.00014 1.84093 R69 3.02124 0.00044 0.00000 0.00053 0.00053 3.02177 R70 1.83847 0.00002 0.00000 0.00002 0.00002 1.83849 R71 2.78589 0.00031 0.00000 0.00060 0.00060 2.78648 R72 2.79046 -0.00059 0.00000 -0.00058 -0.00058 2.78988 R73 3.00939 0.00182 0.00000 0.00210 0.00210 3.01149 R74 3.03293 0.00018 0.00000 0.00062 0.00062 3.03356 R75 3.08921 -0.00298 0.00000 -0.00276 -0.00276 3.08645 R76 3.08311 0.00079 0.00000 0.00028 0.00028 3.08339 A1 2.08319 0.00000 0.00000 0.00029 0.00026 2.08344 A2 2.11244 0.00043 0.00000 0.00116 0.00113 2.11357 A3 2.08721 -0.00043 0.00000 -0.00109 -0.00112 2.08609 A4 2.09176 -0.00013 0.00000 -0.00101 -0.00102 2.09074 A5 2.12046 -0.00051 0.00000 -0.00039 -0.00039 2.12007 A6 2.07071 0.00063 0.00000 0.00141 0.00142 2.07213 A7 2.09196 0.00037 0.00000 0.00048 0.00048 2.09244 A8 2.16704 -0.00044 0.00000 -0.00070 -0.00071 2.16634 A9 2.02418 0.00007 0.00000 0.00022 0.00022 2.02440 A10 2.09936 -0.00042 0.00000 0.00018 0.00016 2.09952 A11 2.16708 0.00018 0.00000 0.00239 0.00238 2.16946 A12 2.01638 0.00027 0.00000 -0.00234 -0.00234 2.01403 A13 2.23608 0.00076 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D175 -3.03581 -0.00002 0.00000 -0.00317 -0.00321 -3.03902 D176 -0.38994 0.00025 0.00000 0.03506 0.03511 -0.35482 D177 0.13669 -0.00012 0.00000 -0.00450 -0.00455 0.13214 D178 2.78256 0.00015 0.00000 0.03373 0.03377 2.81634 D179 3.06382 0.00061 0.00000 -0.00299 -0.00298 3.06083 D180 0.77738 0.00106 0.00000 0.00071 0.00071 0.77809 D181 -1.00204 0.00034 0.00000 -0.00600 -0.00600 -1.00803 D182 -0.20101 -0.00069 0.00000 0.00673 0.00673 -0.19429 D183 -2.45705 -0.00138 0.00000 0.00591 0.00591 -2.45113 D184 2.00326 0.00142 0.00000 0.00816 0.00816 2.01141 D185 1.92303 -0.00236 0.00000 0.03723 0.03723 1.96026 D186 -0.30796 -0.00149 0.00000 0.04278 0.04278 -0.26518 D187 -2.52870 -0.00376 0.00000 0.04134 0.04134 -2.48736 D188 2.11013 -0.00172 0.00000 0.00458 0.00458 2.11471 D189 -0.15491 -0.00297 0.00000 0.00216 0.00216 -0.15275 D190 -2.37954 -0.00321 0.00000 0.00365 0.00365 -2.37588 D191 -1.87009 -0.00007 0.00000 0.00167 0.00168 -1.86841 D192 0.29179 -0.00165 0.00000 -0.00124 -0.00124 0.29055 D193 2.52046 -0.00016 0.00000 0.00200 0.00199 2.52245 D194 2.95274 -0.00207 0.00000 -0.00328 -0.00328 2.94946 D195 -1.12037 -0.00156 0.00000 -0.00088 -0.00088 -1.12125 D196 1.10015 -0.00347 0.00000 -0.00320 -0.00320 1.09695 Item Value Threshold Converged? Maximum Force 0.004784 0.002500 NO RMS Force 0.000945 0.001667 YES Maximum Displacement 0.312682 0.010000 NO RMS Displacement 0.071537 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H28N7O14P2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.494838 -4.041991 0.016615 2 6 0 1.918545 -3.394424 1.178978 3 6 0 0.295965 -3.674782 -0.565519 4 6 0 -0.052924 -2.030159 1.104232 5 6 0 4.949296 -1.440090 1.270873 6 6 0 2.865757 0.531713 -2.004726 7 6 0 -0.219098 3.648775 -0.923071 8 6 0 -4.842656 -1.083726 0.621620 9 6 0 1.147688 -2.356006 1.717655 10 6 0 3.883933 -1.128640 -1.158046 11 6 0 4.498386 -2.348813 -0.808511 12 6 0 3.890559 -0.140366 -0.168926 13 6 0 1.191347 3.691491 -0.372710 14 6 0 -3.793502 -1.491315 -0.392591 15 6 0 2.257952 4.072538 -1.408170 16 6 0 -4.028924 -2.814978 -1.161806 17 6 0 3.525457 3.453674 -0.771735 18 6 0 -2.603556 -3.479635 -1.167956 19 6 0 2.981384 2.199761 -0.055891 20 6 0 -1.732523 -2.310676 -0.662810 21 6 0 1.650496 -1.668560 2.971924 22 7 0 4.529744 -3.422139 -1.652742 23 7 0 1.128054 -0.439374 3.239242 24 7 0 5.019842 -2.481528 0.422867 25 7 0 4.401235 -0.237673 1.061782 26 7 0 3.233946 -0.689879 -2.300506 27 7 0 3.231998 0.940129 -0.731651 28 7 0 -0.458124 -2.697884 -0.001784 29 8 0 2.329167 5.483911 -1.520970 30 8 0 -4.500638 -2.643989 -2.487740 31 8 0 4.015717 4.320286 0.226556 32 8 0 -2.223305 -3.973484 -2.417329 33 8 0 -1.137650 1.438594 1.811758 34 8 0 -5.651491 2.382670 1.405513 35 8 0 2.456866 -2.241606 3.685863 36 8 0 -1.544831 0.900797 -0.670817 37 8 0 -5.054722 1.426128 -0.964545 38 8 0 1.566141 2.386592 0.074248 39 8 0 -2.540540 -1.680422 0.288078 40 8 0 -1.173306 3.379874 0.138378 41 8 0 -4.471201 0.162055 1.249951 42 8 0 -3.271071 2.310361 0.776562 43 15 0 -1.736271 1.909913 0.387160 44 15 0 -4.675235 1.543057 0.457389 45 1 0 2.095964 -4.817870 -0.442677 46 1 0 2.849079 -3.661679 1.669325 47 1 0 -0.105660 -4.124680 -1.466986 48 1 0 -0.731592 -1.266347 1.459732 49 1 0 5.385155 -1.603862 2.252440 50 1 0 2.309867 1.182342 -2.666410 51 1 0 -0.489305 4.628306 -1.324417 52 1 0 -0.319481 2.886075 -1.699053 53 1 0 -4.906784 -1.808412 1.435910 54 1 0 -5.815244 -0.998649 0.128229 55 1 0 1.239444 4.410896 0.456039 56 1 0 -3.667176 -0.673090 -1.116137 57 1 0 2.036383 3.605465 -2.378615 58 1 0 -4.749281 -3.467079 -0.660521 59 1 0 4.301280 3.198612 -1.507171 60 1 0 -2.570061 -4.281485 -0.418816 61 1 0 3.449569 2.106027 0.927085 62 1 0 -1.466634 -1.627827 -1.482103 63 1 0 5.211986 -4.134899 -1.426793 64 1 0 4.395545 -3.231314 -2.637020 65 1 0 1.545674 0.038875 4.028019 66 1 0 0.685685 0.140457 2.534740 67 1 0 2.734380 5.715798 -2.371783 68 1 0 -4.351572 -1.729836 -2.780848 69 1 0 3.864722 5.228155 -0.094895 70 1 0 -2.919790 -3.691856 -3.045769 71 1 0 -1.198686 2.131639 2.493659 72 1 0 -6.311363 2.873263 0.885516 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0868474 0.0604033 0.0439470 724 basis functions, 1392 primitive gaussians, 724 cartesian basis functions 172 alpha electrons 172 beta electrons nuclear repulsion energy 6702.4643791456 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2936.12043695 A.U. after 13 cycles Convg = 0.3318D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006431711 RMS 0.000694164 Step number 47 out of a maximum of 413 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.11D+00 RLast= 2.18D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00221 0.00346 0.00354 0.00492 0.00551 Eigenvalues --- 0.00649 0.00757 0.00932 0.01120 0.01222 Eigenvalues --- 0.01325 0.01455 0.01480 0.01678 0.01757 Eigenvalues --- 0.01874 0.01946 0.01979 0.02022 0.02057 Eigenvalues --- 0.02079 0.02125 0.02200 0.02242 0.02295 Eigenvalues --- 0.02348 0.02388 0.02424 0.02548 0.02644 Eigenvalues --- 0.02712 0.02813 0.02913 0.03079 0.03233 Eigenvalues --- 0.03274 0.03421 0.03557 0.03689 0.03784 Eigenvalues --- 0.03858 0.04103 0.04201 0.04433 0.04487 Eigenvalues --- 0.04511 0.04762 0.04989 0.05064 0.05266 Eigenvalues --- 0.05302 0.05359 0.05484 0.05532 0.05592 Eigenvalues --- 0.05736 0.05839 0.05891 0.05931 0.06024 Eigenvalues --- 0.06140 0.06286 0.06396 0.06590 0.07001 Eigenvalues --- 0.07141 0.07959 0.08261 0.08440 0.08759 Eigenvalues --- 0.08848 0.09306 0.10150 0.11416 0.11781 Eigenvalues --- 0.11977 0.12098 0.13329 0.13766 0.14041 Eigenvalues --- 0.14257 0.14558 0.14884 0.15200 0.15601 Eigenvalues --- 0.15658 0.15910 0.15970 0.15976 0.15999 Eigenvalues --- 0.16006 0.16010 0.16019 0.16047 0.16056 Eigenvalues --- 0.16089 0.16095 0.16198 0.16252 0.16724 Eigenvalues --- 0.17023 0.17378 0.18079 0.18344 0.18816 Eigenvalues --- 0.19275 0.19670 0.19800 0.20249 0.20637 Eigenvalues --- 0.21224 0.21825 0.22093 0.22692 0.22800 Eigenvalues --- 0.23515 0.23694 0.23730 0.23981 0.24607 Eigenvalues --- 0.24853 0.24926 0.25045 0.25082 0.25281 Eigenvalues --- 0.25488 0.25609 0.25937 0.26088 0.27480 Eigenvalues --- 0.27743 0.27816 0.28595 0.29188 0.30185 Eigenvalues --- 0.30937 0.33836 0.33977 0.34034 0.34089 Eigenvalues --- 0.34186 0.34218 0.34226 0.34233 0.34271 Eigenvalues --- 0.34336 0.34365 0.34848 0.35492 0.36280 Eigenvalues --- 0.36877 0.38251 0.38984 0.39502 0.39722 Eigenvalues --- 0.39961 0.40407 0.40764 0.41417 0.41562 Eigenvalues --- 0.41659 0.43434 0.43591 0.43657 0.43706 Eigenvalues --- 0.43934 0.44018 0.44237 0.44553 0.44811 Eigenvalues --- 0.45100 0.45834 0.48113 0.49285 0.49895 Eigenvalues --- 0.50437 0.50642 0.51064 0.51184 0.51349 Eigenvalues --- 0.51554 0.51691 0.52329 0.53368 0.53888 Eigenvalues --- 0.55509 0.55664 0.57004 0.57897 0.60918 Eigenvalues --- 0.61013 0.61241 0.62734 0.63386 0.65004 Eigenvalues --- 0.66846 0.72558 0.76889 0.78602 0.84325 Eigenvalues --- 0.93456 0.94273 0.96959 0.97955 0.98800 Eigenvalues --- 0.99284 1.00529 1.58886 2.44636 177.13838 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.463 < 0.490 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.28280 -0.10382 -0.19514 -0.20786 0.06802 DIIS coeff's: 0.28195 -0.12596 Cosine: 0.562 > 0.560 Length: 2.104 GDIIS step was calculated using 7 of the last 47 vectors. Iteration 1 RMS(Cart)= 0.03994828 RMS(Int)= 0.00028244 Iteration 2 RMS(Cart)= 0.00102756 RMS(Int)= 0.00006473 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00006473 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63883 -0.00085 -0.00060 -0.00109 -0.00169 2.63714 R2 2.61235 0.00013 0.00075 0.00031 0.00107 2.61342 R3 2.04780 -0.00043 -0.00060 -0.00046 -0.00106 2.04673 R4 2.64744 -0.00066 -0.00069 -0.00048 -0.00117 2.64627 R5 2.05082 -0.00053 -0.00011 -0.00098 -0.00108 2.04974 R6 2.56389 0.00010 0.00016 0.00041 0.00058 2.56447 R7 2.04959 0.00003 0.00030 0.00018 0.00048 2.05008 R8 2.62116 -0.00012 -0.00113 0.00058 -0.00056 2.62060 R9 2.55869 0.00004 -0.00041 0.00072 0.00030 2.55899 R10 2.04438 -0.00027 -0.00041 -0.00022 -0.00063 2.04376 R11 2.54144 0.00049 0.00029 0.00056 0.00084 2.54229 R12 2.52821 -0.00040 -0.00053 -0.00019 -0.00072 2.52749 R13 2.05300 0.00018 -0.00002 0.00050 0.00048 2.05348 R14 2.47499 -0.00006 -0.00034 -0.00038 -0.00074 2.47426 R15 2.61961 -0.00010 -0.00037 0.00014 -0.00024 2.61937 R16 2.04419 0.00008 0.00025 0.00021 0.00045 2.04464 R17 2.86222 -0.00024 -0.00277 -0.00030 -0.00307 2.85915 R18 2.74466 0.00062 0.00101 0.00087 0.00188 2.74654 R19 2.06454 -0.00024 -0.00023 -0.00041 -0.00064 2.06390 R20 2.06485 0.00035 0.00029 0.00089 0.00118 2.06603 R21 2.86309 -0.00009 -0.00038 0.00078 0.00040 2.86349 R22 2.72851 0.00048 0.00030 -0.00043 -0.00014 2.72838 R23 2.06348 -0.00006 -0.00013 0.00006 -0.00007 2.06341 R24 2.06716 0.00000 0.00012 -0.00006 0.00006 2.06722 R25 2.86503 -0.00036 -0.00021 -0.00068 -0.00088 2.86415 R26 2.66482 -0.00031 -0.00003 0.00008 0.00006 2.66487 R27 2.64230 0.00029 0.00016 0.00004 0.00022 2.64252 R28 2.61862 -0.00004 0.00006 -0.00010 -0.00003 2.61859 R29 2.58122 0.00069 0.00101 -0.00135 -0.00034 2.58087 R30 2.53943 0.00050 0.00010 0.00131 0.00140 2.54083 R31 2.52468 0.00043 -0.00016 0.00090 0.00074 2.52542 R32 2.61700 -0.00027 -0.00016 0.00038 0.00023 2.61724 R33 2.89999 -0.00001 -0.00032 0.00036 0.00009 2.90008 R34 2.70105 0.00070 0.00003 -0.00006 0.00001 2.70107 R35 2.07585 -0.00010 -0.00044 0.00016 -0.00028 2.07556 R36 2.92706 -0.00007 -0.00059 0.00072 0.00011 2.92717 R37 2.71818 -0.00071 -0.00079 -0.00028 -0.00107 2.71710 R38 2.07781 0.00005 0.00016 -0.00031 -0.00015 2.07766 R39 2.92426 -0.00037 0.00011 0.00020 0.00031 2.92457 R40 2.67900 -0.00014 0.00007 -0.00101 -0.00094 2.67806 R41 2.07785 -0.00005 0.00013 -0.00001 0.00012 2.07797 R42 2.97203 -0.00029 0.00188 0.00044 0.00230 2.97433 R43 2.67905 0.00009 0.00043 -0.00041 0.00002 2.67907 R44 2.06615 0.00004 -0.00023 0.00056 0.00033 2.06648 R45 2.91578 -0.00004 0.00061 -0.00015 0.00040 2.91619 R46 2.66442 -0.00016 -0.00017 -0.00078 -0.00095 2.66347 R47 2.07683 0.00012 0.00023 0.00030 0.00053 2.07736 R48 2.91553 0.00059 0.00118 0.00116 0.00234 2.91788 R49 2.63846 0.00025 -0.00009 -0.00050 -0.00059 2.63787 R50 2.07465 -0.00018 0.00009 -0.00077 -0.00068 2.07397 R51 2.74247 -0.00043 -0.00034 -0.00058 -0.00092 2.74155 R52 2.70881 0.00139 0.00074 0.00136 0.00207 2.71088 R53 2.06510 0.00003 0.00011 -0.00005 0.00007 2.06517 R54 2.80990 -0.00004 -0.00023 0.00039 0.00016 2.81006 R55 2.64177 0.00042 0.00094 0.00054 0.00151 2.64328 R56 2.07717 -0.00010 0.00036 -0.00028 0.00008 2.07725 R57 2.57399 -0.00036 -0.00159 -0.00005 -0.00164 2.57235 R58 2.30541 0.00021 0.00007 0.00016 0.00023 2.30564 R59 1.91277 0.00048 0.00050 0.00003 0.00053 1.91330 R60 1.91155 0.00044 0.00054 0.00015 0.00069 1.91224 R61 1.91348 0.00017 0.00019 0.00035 0.00054 1.91402 R62 1.91620 -0.00069 -0.00023 -0.00090 -0.00113 1.91507 R63 1.83396 -0.00011 -0.00003 -0.00030 -0.00033 1.83363 R64 1.83587 0.00021 0.00010 0.00040 0.00050 1.83637 R65 1.84222 0.00040 0.00047 0.00007 0.00054 1.84276 R66 1.85091 0.00067 0.00108 0.00017 0.00124 1.85216 R67 3.05293 0.00139 0.00094 0.00087 0.00182 3.05474 R68 1.84093 -0.00017 0.00005 0.00008 0.00014 1.84107 R69 3.02177 0.00008 0.00044 -0.00110 -0.00066 3.02111 R70 1.83849 0.00001 0.00009 0.00003 0.00012 1.83861 R71 2.78648 0.00013 0.00021 0.00026 0.00047 2.78695 R72 2.78988 -0.00030 -0.00025 -0.00026 -0.00052 2.78936 R73 3.01149 0.00132 0.00143 0.00081 0.00225 3.01374 R74 3.03356 0.00063 0.00035 -0.00023 0.00012 3.03368 R75 3.08645 -0.00202 -0.00183 -0.00131 -0.00314 3.08331 R76 3.08339 0.00126 0.00039 -0.00031 0.00008 3.08347 A1 2.08344 0.00014 0.00003 0.00036 0.00037 2.08382 A2 2.11357 0.00022 0.00034 0.00258 0.00291 2.11648 A3 2.08609 -0.00036 -0.00032 -0.00289 -0.00322 2.08287 A4 2.09074 -0.00002 -0.00102 -0.00075 -0.00179 2.08895 A5 2.12007 -0.00013 0.00001 -0.00011 -0.00009 2.11998 A6 2.07213 0.00015 0.00100 0.00088 0.00189 2.07402 A7 2.09244 -0.00002 0.00035 0.00072 0.00105 2.09349 A8 2.16634 -0.00033 -0.00039 -0.00142 -0.00182 2.16451 A9 2.02440 0.00035 0.00007 0.00071 0.00078 2.02517 A10 2.09952 -0.00012 0.00014 -0.00018 -0.00005 2.09947 A11 2.16946 -0.00003 0.00038 -0.00054 -0.00012 2.16934 A12 2.01403 0.00016 -0.00048 0.00054 0.00010 2.01413 A13 2.23816 -0.00006 0.00079 0.00018 0.00100 2.23916 A14 2.01742 -0.00002 -0.00048 -0.00064 -0.00113 2.01629 A15 2.02755 0.00009 -0.00030 0.00046 0.00015 2.02770 A16 1.99098 0.00001 -0.00005 0.00012 0.00007 1.99105 A17 2.17405 -0.00003 -0.00036 0.00006 -0.00030 2.17375 A18 2.11802 0.00003 0.00044 -0.00016 0.00028 2.11830 A19 1.92993 0.00002 -0.00015 0.00419 0.00405 1.93398 A20 1.91614 -0.00079 0.00173 -0.00073 0.00100 1.91713 A21 1.94259 0.00062 -0.00244 -0.00041 -0.00284 1.93975 A22 1.84625 -0.00052 0.00018 -0.00338 -0.00321 1.84304 A23 1.90648 0.00051 -0.00019 0.00077 0.00061 1.90710 A24 1.92007 0.00011 0.00098 -0.00057 0.00041 1.92049 A25 1.92333 0.00282 -0.00172 0.00438 0.00265 1.92598 A26 1.94048 -0.00035 0.00069 -0.00076 -0.00006 1.94042 A27 1.91206 -0.00078 0.00056 -0.00104 -0.00047 1.91159 A28 1.83714 -0.00119 0.00057 -0.00142 -0.00085 1.83629 A29 1.93683 -0.00071 -0.00030 -0.00049 -0.00081 1.93602 A30 1.91320 0.00020 0.00018 -0.00068 -0.00049 1.91271 A31 2.07185 0.00031 0.00115 0.00092 0.00205 2.07390 A32 2.06202 -0.00024 0.00069 -0.00068 0.00003 2.06205 A33 2.14887 -0.00006 -0.00194 -0.00037 -0.00229 2.14658 A34 2.01991 -0.00001 -0.00020 0.00048 0.00030 2.02021 A35 2.32227 0.00007 0.00015 -0.00040 -0.00030 2.32197 A36 1.94083 -0.00006 0.00002 0.00009 0.00011 1.94094 A37 2.13735 0.00039 0.00094 0.00042 0.00135 2.13870 A38 2.07336 0.00016 0.00001 0.00009 0.00015 2.07350 A39 2.07127 -0.00055 -0.00113 -0.00015 -0.00129 2.06998 A40 2.21678 -0.00014 0.00041 -0.00066 -0.00025 2.21653 A41 1.83564 -0.00007 -0.00038 -0.00013 -0.00051 1.83513 A42 2.23054 0.00023 0.00008 0.00095 0.00096 2.23150 A43 1.99222 -0.00056 -0.00107 -0.00353 -0.00461 1.98760 A44 1.90928 0.00079 -0.00095 0.00153 0.00056 1.90984 A45 1.91068 -0.00011 0.00029 0.00280 0.00312 1.91380 A46 1.82909 0.00002 -0.00009 0.00030 0.00023 1.82931 A47 1.89231 -0.00002 0.00174 0.00015 0.00189 1.89420 A48 1.92889 -0.00012 0.00009 -0.00144 -0.00136 1.92753 A49 2.04551 -0.00144 0.00097 -0.00245 -0.00146 2.04405 A50 1.89842 0.00059 -0.00041 0.00146 0.00111 1.89953 A51 1.89639 0.00050 -0.00002 0.00048 0.00042 1.89680 A52 1.82869 0.00039 0.00090 0.00149 0.00234 1.83103 A53 1.90350 0.00034 -0.00162 -0.00065 -0.00229 1.90121 A54 1.88510 -0.00034 0.00019 -0.00016 0.00005 1.88515 A55 1.76449 0.00018 -0.00118 0.00085 -0.00033 1.76417 A56 1.91325 -0.00003 0.00063 0.00047 0.00110 1.91435 A57 1.92835 0.00001 -0.00022 -0.00029 -0.00051 1.92784 A58 1.97113 -0.00058 -0.00036 -0.00110 -0.00145 1.96968 A59 1.93709 0.00039 0.00039 0.00040 0.00078 1.93787 A60 1.94206 0.00005 0.00059 -0.00023 0.00036 1.94242 A61 1.79809 0.00010 0.00035 -0.00061 -0.00037 1.79772 A62 1.99541 0.00017 0.00038 0.00144 0.00184 1.99725 A63 1.96290 -0.00018 -0.00009 0.00048 0.00043 1.96333 A64 1.92716 -0.00023 -0.00231 -0.00065 -0.00291 1.92425 A65 1.92501 -0.00015 -0.00126 -0.00149 -0.00274 1.92227 A66 1.85617 0.00025 0.00262 0.00063 0.00324 1.85941 A67 1.79978 0.00020 0.00010 0.00042 0.00040 1.80018 A68 1.90731 -0.00021 0.00076 0.00005 0.00085 1.90816 A69 1.97775 0.00012 -0.00093 -0.00034 -0.00125 1.97650 A70 1.86881 -0.00001 -0.00018 -0.00151 -0.00166 1.86715 A71 1.95064 -0.00013 0.00064 0.00018 0.00085 1.95149 A72 1.95087 0.00003 -0.00031 0.00107 0.00074 1.95161 A73 1.76215 -0.00042 -0.00034 -0.00076 -0.00119 1.76095 A74 1.98210 -0.00026 -0.00129 -0.00076 -0.00205 1.98006 A75 1.91097 0.00042 0.00086 0.00168 0.00255 1.91352 A76 1.99020 0.00033 0.00151 0.00119 0.00275 1.99295 A77 1.88888 0.00025 -0.00001 0.00103 0.00103 1.88991 A78 1.92192 -0.00029 -0.00062 -0.00207 -0.00270 1.91922 A79 2.01356 -0.00122 0.00039 -0.00057 -0.00016 2.01341 A80 1.85911 -0.00006 -0.00075 -0.00027 -0.00111 1.85800 A81 1.91341 0.00003 -0.00080 -0.00057 -0.00134 1.91207 A82 1.90276 0.00104 -0.00050 0.00196 0.00152 1.90427 A83 1.84461 0.00031 0.00074 0.00103 0.00175 1.84637 A84 1.93104 -0.00008 0.00097 -0.00168 -0.00069 1.93035 A85 2.01764 -0.00015 -0.00087 0.00025 -0.00060 2.01704 A86 1.81108 0.00008 -0.00054 0.00056 -0.00002 1.81106 A87 1.94251 -0.00013 0.00053 0.00137 0.00189 1.94440 A88 1.88641 0.00001 -0.00142 0.00005 -0.00137 1.88503 A89 1.86064 -0.00003 0.00264 -0.00210 0.00054 1.86119 A90 1.94629 0.00025 -0.00056 -0.00007 -0.00061 1.94568 A91 2.03123 0.00007 -0.00036 0.00124 0.00088 2.03212 A92 2.08330 -0.00053 -0.00051 -0.00154 -0.00204 2.08126 A93 2.16828 0.00047 0.00082 0.00040 0.00122 2.16950 A94 2.01622 -0.00016 -0.00161 0.00283 0.00139 2.01761 A95 2.03770 0.00023 0.00001 0.00254 0.00272 2.04042 A96 2.02581 -0.00020 -0.00190 0.00213 0.00045 2.02625 A97 2.00525 0.00093 0.00137 0.00362 0.00435 2.00959 A98 2.14957 -0.00091 -0.00308 -0.00336 -0.00707 2.14250 A99 2.03876 -0.00007 -0.00114 -0.00068 -0.00253 2.03623 A100 2.07254 -0.00015 -0.00058 -0.00058 -0.00114 2.07141 A101 1.94552 0.00021 -0.00066 0.00048 -0.00012 1.94540 A102 1.81419 -0.00001 -0.00000 0.00007 0.00008 1.81428 A103 1.84309 0.00012 0.00034 -0.00013 0.00023 1.84332 A104 2.26234 -0.00057 -0.00045 -0.00150 -0.00196 2.26038 A105 2.17744 0.00045 0.00007 0.00160 0.00166 2.17911 A106 2.12722 -0.00028 -0.00091 -0.00133 -0.00223 2.12499 A107 2.07048 0.00060 0.00070 0.00023 0.00096 2.07144 A108 2.08427 -0.00033 0.00014 0.00086 0.00103 2.08529 A109 1.90563 0.00024 0.00092 0.00010 0.00102 1.90665 A110 1.92263 -0.00001 -0.00093 0.00098 0.00005 1.92268 A111 1.85988 -0.00018 -0.00001 0.00027 0.00026 1.86014 A112 1.85331 -0.00019 0.00132 -0.00200 -0.00069 1.85263 A113 1.96761 0.00017 -0.00017 0.00045 0.00028 1.96789 A114 1.94116 0.00022 0.00014 0.00275 0.00289 1.94405 A115 1.92782 -0.00055 -0.00026 0.00067 0.00034 1.92816 A116 1.81406 -0.00043 0.00152 -0.00152 -0.00005 1.81401 A117 2.11408 0.00643 0.00224 -0.00135 0.00089 2.11497 A118 2.08829 0.00216 -0.00296 0.00494 0.00198 2.09027 A119 2.27411 0.00625 0.00590 0.00308 0.00897 2.28309 A120 1.96593 -0.00068 -0.00164 -0.00262 -0.00428 1.96165 A121 1.85029 0.00026 0.00279 0.00446 0.00724 1.85753 A122 1.78185 0.00034 0.00191 -0.00227 -0.00033 1.78152 A123 2.06392 0.00136 0.00012 0.00096 0.00108 2.06500 A124 2.04976 0.00125 0.00044 0.00094 0.00136 2.05111 A125 1.71432 -0.00282 -0.00323 -0.00136 -0.00457 1.70974 A126 2.04399 -0.00011 0.00035 0.00209 0.00243 2.04643 A127 1.80963 -0.00065 -0.00126 -0.00178 -0.00305 1.80658 A128 1.73402 -0.00144 0.00005 0.00068 0.00074 1.73476 A129 2.02646 0.00023 -0.00084 0.00122 0.00038 2.02685 A130 2.03405 0.00082 -0.00008 -0.00060 -0.00068 2.03336 A131 1.77072 0.00098 0.00197 -0.00226 -0.00029 1.77044 D1 -0.03389 0.00008 -0.00507 -0.00416 -0.00923 -0.04312 D2 3.13163 0.00025 -0.00455 -0.00499 -0.00956 3.12207 D3 3.09400 -0.00024 -0.00183 0.00068 -0.00113 3.09287 D4 -0.02366 -0.00007 -0.00132 -0.00015 -0.00146 -0.02513 D5 -0.00562 -0.00036 -0.00049 0.00019 -0.00030 -0.00592 D6 3.14073 -0.00034 0.00130 -0.00198 -0.00067 3.14006 D7 -3.13373 -0.00006 -0.00368 -0.00461 -0.00829 3.14116 D8 0.01261 -0.00004 -0.00189 -0.00679 -0.00866 0.00396 D9 0.04258 0.00043 0.00977 0.00319 0.01296 0.05554 D10 -3.12996 0.00052 0.00737 -0.00109 0.00626 -3.12370 D11 -3.12229 0.00025 0.00926 0.00399 0.01326 -3.10903 D12 -0.01164 0.00035 0.00686 -0.00029 0.00656 -0.00508 D13 0.03725 0.00014 0.00129 0.00490 0.00620 0.04345 D14 3.12545 -0.00026 0.00122 -0.00003 0.00120 3.12665 D15 -3.10872 0.00012 -0.00037 0.00689 0.00653 -3.10219 D16 -0.02052 -0.00028 -0.00044 0.00197 0.00154 -0.01899 D17 -0.01219 -0.00065 -0.00904 0.00176 -0.00729 -0.01948 D18 -3.12120 -0.00074 -0.00654 0.00627 -0.00029 -3.12149 D19 3.10864 -0.00005 -0.00181 -0.00921 -0.01100 3.09764 D20 -0.00037 -0.00015 0.00069 -0.00469 -0.00400 -0.00438 D21 -0.02816 0.00038 0.00357 -0.00589 -0.00232 -0.03048 D22 -3.11594 0.00075 0.00361 -0.00091 0.00271 -3.11323 D23 3.13242 -0.00016 -0.00308 0.00415 0.00107 3.13349 D24 0.04464 0.00021 -0.00304 0.00913 0.00611 0.05075 D25 0.01007 -0.00012 0.00126 0.00303 0.00431 0.01438 D26 3.13998 -0.00002 0.00406 0.00267 0.00673 -3.13648 D27 -0.00729 0.00022 0.00651 -0.00339 0.00312 -0.00417 D28 -3.13713 0.00011 0.00370 -0.00302 0.00069 -3.13645 D29 0.00170 -0.00006 -0.00152 0.00020 -0.00132 0.00038 D30 -3.12203 -0.00034 -0.00407 -0.00112 -0.00518 -3.12721 D31 -0.00690 -0.00021 -0.00111 0.00109 -0.00002 -0.00692 D32 -3.12187 -0.00046 -0.00044 0.00271 0.00229 -3.11958 D33 3.11747 0.00006 0.00134 0.00236 0.00370 3.12116 D34 0.00250 -0.00018 0.00201 0.00398 0.00600 0.00850 D35 -3.06737 0.00127 0.00233 0.00836 0.01069 -3.05668 D36 1.17313 0.00105 0.00379 0.00914 0.01290 1.18603 D37 -0.94288 0.00077 0.00408 0.00819 0.01226 -0.93062 D38 -1.03674 0.00017 0.00347 0.00626 0.00976 -1.02698 D39 -3.07942 -0.00005 0.00493 0.00704 0.01196 -3.06746 D40 1.08775 -0.00032 0.00522 0.00610 0.01132 1.09908 D41 1.09342 0.00018 0.00426 0.00477 0.00906 1.10248 D42 -0.94927 -0.00004 0.00572 0.00555 0.01126 -0.93800 D43 -3.06528 -0.00032 0.00601 0.00461 0.01063 -3.05465 D44 -1.71676 -0.00196 0.00317 0.00621 0.00938 -1.70739 D45 2.49285 -0.00072 0.00109 0.00684 0.00793 2.50078 D46 0.42680 -0.00082 -0.00008 0.00897 0.00889 0.43569 D47 3.13726 -0.00026 0.00257 0.00397 0.00652 -3.13941 D48 1.06862 -0.00027 0.00104 0.00253 0.00358 1.07220 D49 -0.97946 -0.00047 0.00103 0.00164 0.00267 -0.97679 D50 1.10715 -0.00032 0.00251 0.00348 0.00596 1.11312 D51 -0.96149 -0.00032 0.00098 0.00204 0.00303 -0.95846 D52 -3.00957 -0.00052 0.00097 0.00115 0.00211 -3.00745 D53 -1.01019 0.00018 0.00141 0.00553 0.00693 -1.00326 D54 -3.07883 0.00018 -0.00012 0.00409 0.00399 -3.07483 D55 1.15628 -0.00002 -0.00013 0.00320 0.00308 1.15935 D56 1.34593 -0.00041 -0.00156 -0.00100 -0.00255 1.34338 D57 -2.84350 -0.00004 -0.00129 -0.00042 -0.00172 -2.84522 D58 -0.77514 -0.00086 -0.00090 -0.00232 -0.00321 -0.77835 D59 2.80576 -0.00020 -0.00922 -0.01025 -0.01948 2.78628 D60 -0.36388 0.00006 -0.01053 -0.00667 -0.01720 -0.38109 D61 -0.36824 -0.00010 -0.01167 -0.01472 -0.02639 -0.39463 D62 2.74530 0.00016 -0.01298 -0.01114 -0.02412 2.72119 D63 3.10168 0.00021 0.00131 0.00649 0.00783 3.10951 D64 0.01367 0.00021 0.00468 -0.00169 0.00298 0.01665 D65 -0.01747 -0.00010 0.00322 -0.00411 -0.00087 -0.01835 D66 -3.10549 -0.00010 0.00659 -0.01230 -0.00572 -3.11120 D67 -0.01239 -0.00010 0.00400 0.00123 0.00523 -0.00716 D68 -3.13239 -0.00069 -0.00284 -0.00620 -0.00905 -3.14143 D69 3.11162 0.00014 0.00250 0.00954 0.01204 3.12366 D70 -0.00838 -0.00044 -0.00434 0.00211 -0.00223 -0.01061 D71 3.12417 0.00061 0.00180 0.00881 0.01060 3.13477 D72 0.00426 0.00031 0.00364 -0.00144 0.00219 0.00645 D73 2.84010 -0.00015 0.00181 -0.00830 -0.00654 2.83356 D74 0.36498 0.00012 0.00648 -0.01975 -0.01321 0.35176 D75 -0.35501 -0.00013 -0.00148 -0.00011 -0.00166 -0.35667 D76 -2.83014 0.00014 0.00318 -0.01157 -0.00834 -2.83847 D77 -0.01278 -0.00011 -0.00708 -0.00014 -0.00721 -0.01999 D78 -3.10285 -0.00014 -0.00395 -0.00803 -0.01194 -3.11479 D79 0.00868 -0.00009 -0.00906 0.00110 -0.00797 0.00071 D80 3.12390 0.00061 -0.00069 0.01016 0.00946 3.13336 D81 0.00879 0.00038 0.00319 -0.00185 0.00134 0.01013 D82 3.12542 0.00059 0.00250 -0.00343 -0.00090 3.12452 D83 -3.11098 -0.00020 -0.00374 -0.00934 -0.01308 -3.12407 D84 0.00565 0.00000 -0.00443 -0.01091 -0.01532 -0.00967 D85 -2.73426 -0.00106 -0.00113 0.00265 0.00153 -2.73273 D86 1.46424 -0.00047 -0.00037 0.00326 0.00289 1.46712 D87 -0.68219 -0.00052 -0.00139 0.00343 0.00203 -0.68015 D88 -0.64585 -0.00039 -0.00298 0.00275 -0.00020 -0.64605 D89 -2.73053 0.00020 -0.00222 0.00337 0.00116 -2.72937 D90 1.40623 0.00015 -0.00323 0.00353 0.00031 1.40653 D91 1.41434 -0.00052 -0.00210 0.00132 -0.00076 1.41359 D92 -0.67034 0.00007 -0.00134 0.00193 0.00060 -0.66974 D93 -2.81677 0.00002 -0.00236 0.00210 -0.00025 -2.81702 D94 2.62096 0.00003 -0.00007 -0.00622 -0.00630 2.61466 D95 0.47789 0.00025 0.00178 -0.00302 -0.00125 0.47664 D96 -1.55727 0.00032 -0.00025 -0.00267 -0.00293 -1.56020 D97 -2.40327 -0.00007 0.00305 -0.00020 0.00287 -2.40040 D98 1.78835 0.00005 0.00545 0.00023 0.00569 1.79404 D99 -0.33081 -0.00027 0.00169 -0.00209 -0.00039 -0.33120 D100 -0.29760 0.00010 0.00384 0.00130 0.00516 -0.29244 D101 -2.38917 0.00022 0.00624 0.00172 0.00798 -2.38119 D102 1.77486 -0.00010 0.00249 -0.00060 0.00190 1.77676 D103 1.71705 0.00006 0.00380 0.00158 0.00536 1.72241 D104 -0.37452 0.00018 0.00619 0.00200 0.00818 -0.36634 D105 -2.49368 -0.00014 0.00244 -0.00032 0.00210 -2.49158 D106 2.93477 -0.00114 -0.00140 -0.00175 -0.00316 2.93161 D107 0.73425 0.00001 -0.00289 -0.00056 -0.00348 0.73077 D108 -1.29316 -0.00042 -0.00156 -0.00047 -0.00203 -1.29519 D109 0.57193 0.00025 0.00307 -0.00143 0.00165 0.57357 D110 -1.41141 0.00025 0.00292 0.00007 0.00299 -1.40842 D111 2.68376 0.00028 0.00341 -0.00113 0.00227 2.68604 D112 2.61464 0.00006 0.00298 -0.00087 0.00211 2.61675 D113 0.63130 0.00006 0.00283 0.00062 0.00346 0.63476 D114 -1.55671 0.00009 0.00333 -0.00057 0.00274 -1.55397 D115 -1.47376 -0.00002 0.00379 -0.00172 0.00208 -1.47168 D116 2.82609 -0.00001 0.00364 -0.00022 0.00342 2.82951 D117 0.63808 0.00002 0.00413 -0.00142 0.00271 0.64078 D118 -2.77564 0.00012 -0.00273 0.02305 0.02032 -2.75532 D119 1.55476 0.00024 -0.00148 0.02235 0.02087 1.57563 D120 -0.63735 0.00014 -0.00218 0.02286 0.02068 -0.61667 D121 -0.19299 -0.00037 -0.00308 -0.00195 -0.00501 -0.19800 D122 -2.33069 -0.00037 -0.00402 -0.00251 -0.00652 -2.33721 D123 1.79641 -0.00013 -0.00293 -0.00054 -0.00347 1.79294 D124 1.94503 -0.00023 -0.00361 -0.00093 -0.00453 1.94050 D125 -0.19267 -0.00023 -0.00456 -0.00149 -0.00604 -0.19872 D126 -2.34875 0.00001 -0.00346 0.00048 -0.00299 -2.35175 D127 -2.29168 -0.00015 -0.00256 -0.00145 -0.00399 -2.29566 D128 1.85380 -0.00015 -0.00350 -0.00202 -0.00550 1.84831 D129 -0.30228 0.00009 -0.00241 -0.00004 -0.00245 -0.30473 D130 0.29033 0.00001 -0.01051 -0.00430 -0.01485 0.27548 D131 -1.72739 -0.00007 -0.00960 -0.00400 -0.01356 -1.74094 D132 2.46726 0.00008 -0.00837 -0.00223 -0.01059 2.45667 D133 1.79985 0.00058 -0.00315 0.00186 -0.00131 1.79854 D134 -0.31409 0.00007 -0.00222 -0.00008 -0.00233 -0.31642 D135 -2.40405 0.00018 -0.00252 0.00238 -0.00014 -2.40418 D136 -2.47217 0.00043 -0.00233 0.00149 -0.00084 -2.47301 D137 1.69707 -0.00008 -0.00140 -0.00045 -0.00186 1.69521 D138 -0.39288 0.00003 -0.00169 0.00202 0.00033 -0.39255 D139 -0.33033 0.00038 -0.00243 0.00192 -0.00051 -0.33084 D140 -2.44428 -0.00013 -0.00150 -0.00002 -0.00152 -2.44580 D141 1.74895 -0.00002 -0.00180 0.00244 0.00067 1.74962 D142 -0.63374 0.00023 0.00588 -0.00699 -0.00116 -0.63490 D143 -2.57175 0.00010 0.00550 -0.00675 -0.00120 -2.57295 D144 1.56974 0.00026 0.00501 -0.00661 -0.00160 1.56814 D145 2.70655 0.00040 -0.00184 0.00278 0.00094 2.70750 D146 0.64446 0.00041 0.00076 0.00221 0.00296 0.64742 D147 -1.45083 0.00014 0.00149 0.00125 0.00274 -1.44809 D148 -1.44457 -0.00002 -0.00289 0.00198 -0.00090 -1.44548 D149 2.77652 -0.00001 -0.00029 0.00140 0.00112 2.77763 D150 0.68123 -0.00028 0.00044 0.00045 0.00089 0.68212 D151 0.70057 0.00002 -0.00263 0.00088 -0.00174 0.69883 D152 -1.36153 0.00004 -0.00003 0.00031 0.00028 -1.36125 D153 2.82637 -0.00024 0.00070 -0.00065 0.00006 2.82643 D154 0.11017 -0.00043 0.00654 -0.02099 -0.01448 0.09569 D155 -1.89589 0.00006 0.00688 -0.02030 -0.01340 -1.90930 D156 2.26026 -0.00029 0.00625 -0.02092 -0.01467 2.24560 D157 -1.01587 -0.00010 0.00871 0.01669 0.02544 -0.99042 D158 2.15695 -0.00037 0.00952 0.01862 0.02818 2.18513 D159 1.07427 -0.00022 0.00765 0.01742 0.02503 1.09930 D160 -2.03610 -0.00049 0.00846 0.01935 0.02777 -2.00834 D161 -3.13277 0.00039 0.00894 0.01702 0.02596 -3.10681 D162 0.04004 0.00012 0.00975 0.01895 0.02870 0.06874 D163 -0.09866 -0.00023 0.00044 0.00188 0.00228 -0.09637 D164 -2.28197 0.00067 0.00071 0.00157 0.00226 -2.27971 D165 1.97983 -0.00027 -0.00045 0.00012 -0.00036 1.97947 D166 0.75799 -0.00062 -0.00470 -0.01093 -0.01562 0.74236 D167 -2.43566 -0.00101 -0.00482 -0.01580 -0.02060 -2.45627 D168 2.77777 -0.00061 -0.00689 -0.01004 -0.01695 2.76083 D169 -0.41588 -0.00099 -0.00701 -0.01491 -0.02193 -0.43780 D170 -1.41106 -0.00032 -0.00684 -0.01125 -0.01810 -1.42916 D171 1.67848 -0.00071 -0.00696 -0.01612 -0.02308 1.65540 D172 -0.87475 -0.00024 0.00117 -0.00074 0.00046 -0.87429 D173 -3.02554 -0.00012 0.00321 -0.00137 0.00187 -3.02367 D174 1.21797 -0.00023 0.00119 0.00119 0.00239 1.22035 D175 -3.03902 0.00015 0.00431 0.00351 0.00768 -3.03133 D176 -0.35482 0.00004 -0.00776 0.00248 -0.00514 -0.35997 D177 0.13214 -0.00011 0.00572 -0.00024 0.00534 0.13748 D178 2.81634 -0.00022 -0.00636 -0.00126 -0.00749 2.80885 D179 3.06083 0.00066 0.00538 0.02685 0.03222 3.09305 D180 0.77809 -0.00081 0.00423 0.02396 0.02819 0.80628 D181 -1.00803 0.00203 0.00624 0.02494 0.03119 -0.97684 D182 -0.19429 -0.00029 -0.00715 -0.01683 -0.02397 -0.21826 D183 -2.45113 0.00005 -0.00518 -0.01846 -0.02365 -2.47478 D184 2.01141 -0.00041 -0.00699 -0.01586 -0.02286 1.98856 D185 1.96026 -0.00059 -0.01369 -0.02988 -0.04352 1.91674 D186 -0.26518 -0.00093 -0.01397 -0.03103 -0.04500 -0.31019 D187 -2.48736 -0.00111 -0.01200 -0.03174 -0.04379 -2.53115 D188 2.11471 -0.00115 0.00337 0.01643 0.01981 2.13453 D189 -0.15275 -0.00062 0.00460 0.01427 0.01886 -0.13388 D190 -2.37588 -0.00257 0.00371 0.01602 0.01972 -2.35617 D191 -1.86841 0.00020 -0.00585 -0.00817 -0.01402 -1.88242 D192 0.29055 0.00034 -0.00622 -0.01269 -0.01892 0.27164 D193 2.52245 0.00062 -0.00830 -0.01196 -0.02027 2.50218 D194 2.94946 0.00071 -0.00004 0.01287 0.01283 2.96229 D195 -1.12125 -0.00003 0.00040 0.01565 0.01605 -1.10519 D196 1.09695 0.00154 0.00081 0.01508 0.01589 1.11285 Item Value Threshold Converged? Maximum Force 0.006432 0.002500 NO RMS Force 0.000694 0.001667 YES Maximum Displacement 0.192772 0.010000 NO RMS Displacement 0.040581 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H28N7O14P2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.406617 -4.118925 0.016316 2 6 0 1.850180 -3.475934 1.172722 3 6 0 0.216474 -3.723160 -0.566362 4 6 0 -0.081160 -2.054854 1.088237 5 6 0 4.916654 -1.482536 1.294171 6 6 0 2.941172 0.550248 -2.011117 7 6 0 -0.176955 3.641725 -0.933405 8 6 0 -4.866582 -1.036590 0.624312 9 6 0 1.113720 -2.406841 1.697727 10 6 0 3.913467 -1.132681 -1.155741 11 6 0 4.511921 -2.361256 -0.807758 12 6 0 3.900627 -0.157724 -0.153391 13 6 0 1.224163 3.684049 -0.363986 14 6 0 -3.822538 -1.451923 -0.392343 15 6 0 2.299430 4.072290 -1.387818 16 6 0 -4.082213 -2.762698 -1.175806 17 6 0 3.562061 3.451976 -0.742764 18 6 0 -2.669577 -3.456757 -1.182944 19 6 0 3.014195 2.191929 -0.040245 20 6 0 -1.776679 -2.306540 -0.669231 21 6 0 1.639876 -1.718612 2.941381 22 7 0 4.567178 -3.421019 -1.667463 23 7 0 1.175755 -0.461491 3.180497 24 7 0 4.998612 -2.515436 0.436099 25 7 0 4.384631 -0.273041 1.086928 26 7 0 3.302848 -0.671840 -2.311132 27 7 0 3.273149 0.938017 -0.722425 28 7 0 -0.511058 -2.722537 -0.008640 29 8 0 2.371598 5.483756 -1.492317 30 8 0 -4.541615 -2.571249 -2.503278 31 8 0 4.040133 4.311208 0.267044 32 8 0 -2.300371 -3.952096 -2.434687 33 8 0 -1.094613 1.421441 1.777840 34 8 0 -5.606757 2.442301 1.451814 35 8 0 2.414893 -2.315694 3.670399 36 8 0 -1.551580 0.904050 -0.697657 37 8 0 -5.062062 1.492921 -0.935170 38 8 0 1.596739 2.377332 0.079517 39 8 0 -2.573638 -1.667938 0.286583 40 8 0 -1.151708 3.380601 0.112568 41 8 0 -4.481403 0.199511 1.263245 42 8 0 -3.236958 2.321990 0.788901 43 15 0 -1.715259 1.910663 0.367686 44 15 0 -4.662953 1.590457 0.482564 45 1 0 1.979167 -4.918849 -0.436875 46 1 0 2.769226 -3.770977 1.667515 47 1 0 -0.197256 -4.169047 -1.464649 48 1 0 -0.738078 -1.271841 1.441809 49 1 0 5.329882 -1.661448 2.283137 50 1 0 2.416942 1.217311 -2.682597 51 1 0 -0.440402 4.619337 -1.342922 52 1 0 -0.264787 2.875135 -1.707952 53 1 0 -4.941500 -1.766065 1.433339 54 1 0 -5.837551 -0.935251 0.130736 55 1 0 1.262525 4.397627 0.470094 56 1 0 -3.682224 -0.629920 -1.108875 57 1 0 2.086656 3.610084 -2.362625 58 1 0 -4.815569 -3.406619 -0.682472 59 1 0 4.345376 3.204383 -1.473215 60 1 0 -2.651767 -4.264528 -0.440183 61 1 0 3.473926 2.094159 0.946360 62 1 0 -1.496973 -1.621899 -1.482464 63 1 0 5.243384 -4.137913 -1.435268 64 1 0 4.454015 -3.218116 -2.652345 65 1 0 1.613191 0.018063 3.958029 66 1 0 0.771692 0.120833 2.456181 67 1 0 2.767184 5.721417 -2.345864 68 1 0 -4.383187 -1.654373 -2.783572 69 1 0 3.891402 5.221684 -0.048907 70 1 0 -2.998959 -3.663821 -3.058790 71 1 0 -1.161257 2.099427 2.474303 72 1 0 -6.250067 2.969633 0.947128 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0865001 0.0601523 0.0436791 724 basis functions, 1392 primitive gaussians, 724 cartesian basis functions 172 alpha electrons 172 beta electrons nuclear repulsion energy 6691.8407310432 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2936.12065812 A.U. after 12 cycles Convg = 0.7539D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006312814 RMS 0.000961541 Step number 48 out of a maximum of 413 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.49D+00 RLast= 1.73D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00208 0.00345 0.00371 0.00419 0.00528 Eigenvalues --- 0.00646 0.00760 0.00906 0.01113 0.01183 Eigenvalues --- 0.01325 0.01421 0.01482 0.01669 0.01751 Eigenvalues --- 0.01868 0.01912 0.01978 0.02021 0.02047 Eigenvalues --- 0.02080 0.02124 0.02198 0.02234 0.02269 Eigenvalues --- 0.02346 0.02385 0.02469 0.02529 0.02646 Eigenvalues --- 0.02697 0.02856 0.02999 0.03079 0.03213 Eigenvalues --- 0.03277 0.03409 0.03584 0.03702 0.03788 Eigenvalues --- 0.03860 0.04110 0.04207 0.04254 0.04480 Eigenvalues --- 0.04512 0.04723 0.04976 0.05069 0.05258 Eigenvalues --- 0.05291 0.05373 0.05448 0.05529 0.05666 Eigenvalues --- 0.05731 0.05813 0.05894 0.05942 0.06022 Eigenvalues --- 0.06173 0.06267 0.06397 0.06640 0.07020 Eigenvalues --- 0.07132 0.07944 0.08265 0.08440 0.08759 Eigenvalues --- 0.09119 0.09297 0.10149 0.11343 0.11813 Eigenvalues --- 0.11985 0.12138 0.13356 0.13755 0.14128 Eigenvalues --- 0.14322 0.14557 0.14880 0.15105 0.15411 Eigenvalues --- 0.15711 0.15904 0.15946 0.15974 0.16004 Eigenvalues --- 0.16010 0.16014 0.16019 0.16052 0.16062 Eigenvalues --- 0.16093 0.16159 0.16232 0.16262 0.16730 Eigenvalues --- 0.17026 0.17466 0.18058 0.18508 0.18861 Eigenvalues --- 0.19276 0.19626 0.19800 0.20284 0.20648 Eigenvalues --- 0.21219 0.22065 0.22316 0.22696 0.22824 Eigenvalues --- 0.23499 0.23725 0.23799 0.23948 0.24545 Eigenvalues --- 0.24783 0.24887 0.25043 0.25065 0.25271 Eigenvalues --- 0.25484 0.25761 0.25925 0.26149 0.27518 Eigenvalues --- 0.27774 0.27853 0.28829 0.29222 0.30231 Eigenvalues --- 0.30863 0.33826 0.33953 0.34013 0.34077 Eigenvalues --- 0.34179 0.34221 0.34224 0.34238 0.34262 Eigenvalues --- 0.34336 0.34377 0.34847 0.35522 0.36083 Eigenvalues --- 0.36903 0.38164 0.38910 0.39522 0.39714 Eigenvalues --- 0.40123 0.40495 0.40802 0.41378 0.41457 Eigenvalues --- 0.41656 0.43362 0.43559 0.43656 0.43722 Eigenvalues --- 0.43915 0.44010 0.44241 0.44457 0.44816 Eigenvalues --- 0.45129 0.45690 0.47919 0.49311 0.49728 Eigenvalues --- 0.50434 0.50924 0.51059 0.51190 0.51342 Eigenvalues --- 0.51638 0.51816 0.52234 0.53156 0.53747 Eigenvalues --- 0.54105 0.55597 0.56048 0.57130 0.60916 Eigenvalues --- 0.61024 0.61200 0.62196 0.63419 0.65480 Eigenvalues --- 0.65952 0.73104 0.76884 0.78592 0.83633 Eigenvalues --- 0.94111 0.94409 0.96506 0.98469 0.98839 Eigenvalues --- 0.99770 1.00546 1.84990 2.35813 178.06938 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: -0.011 < 0.000 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 0.76257 0.50865 -0.08515 -0.31765 -0.08792 DIIS coeff's: 0.12893 0.03658 0.08907 -0.09825 0.09116 DIIS coeff's: -0.15057 0.00381 0.00950 0.06975 -0.05005 DIIS coeff's: -0.00051 0.03539 0.00528 0.06348 -0.01406 Cosine: 0.021 > 0.000 Length: 11.126 GDIIS step was calculated using 20 of the last 48 vectors. Iteration 1 RMS(Cart)= 0.04920731 RMS(Int)= 0.00045322 Iteration 2 RMS(Cart)= 0.00060207 RMS(Int)= 0.00041578 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00041578 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63714 -0.00006 -0.00019 -0.00054 -0.00072 2.63642 R2 2.61342 0.00020 0.00028 0.00001 0.00031 2.61373 R3 2.04673 0.00013 -0.00070 0.00016 -0.00054 2.04620 R4 2.64627 -0.00002 -0.00049 -0.00025 -0.00075 2.64552 R5 2.04974 -0.00000 0.00014 -0.00065 -0.00051 2.04922 R6 2.56447 -0.00015 -0.00000 0.00011 0.00012 2.56458 R7 2.05008 -0.00014 -0.00012 0.00012 0.00000 2.05008 R8 2.62060 0.00008 -0.00031 0.00053 0.00020 2.62081 R9 2.55899 0.00033 -0.00063 0.00096 0.00032 2.55931 R10 2.04376 0.00016 -0.00031 -0.00012 -0.00043 2.04332 R11 2.54229 -0.00002 0.00057 0.00036 0.00091 2.54320 R12 2.52749 0.00010 -0.00050 -0.00010 -0.00061 2.52688 R13 2.05348 0.00004 -0.00011 0.00038 0.00028 2.05376 R14 2.47426 0.00008 -0.00016 -0.00005 -0.00023 2.47403 R15 2.61937 0.00018 -0.00016 0.00027 0.00009 2.61946 R16 2.04464 -0.00009 -0.00008 0.00012 0.00005 2.04469 R17 2.85915 0.00000 -0.00139 0.00129 -0.00011 2.85904 R18 2.74654 -0.00075 -0.00009 0.00085 0.00075 2.74729 R19 2.06390 -0.00003 -0.00010 -0.00031 -0.00041 2.06349 R20 2.06603 0.00003 0.00021 0.00059 0.00079 2.06682 R21 2.86349 0.00028 -0.00050 0.00084 0.00034 2.86383 R22 2.72838 -0.00037 0.00048 0.00032 0.00081 2.72918 R23 2.06341 -0.00002 -0.00007 -0.00007 -0.00014 2.06327 R24 2.06722 -0.00001 0.00010 0.00004 0.00014 2.06736 R25 2.86415 0.00006 -0.00030 0.00003 -0.00027 2.86388 R26 2.66487 -0.00013 -0.00024 -0.00005 -0.00029 2.66459 R27 2.64252 0.00011 0.00006 0.00025 0.00035 2.64286 R28 2.61859 -0.00002 -0.00059 0.00011 -0.00046 2.61813 R29 2.58087 -0.00001 -0.00069 -0.00011 -0.00079 2.58008 R30 2.54083 0.00015 0.00118 0.00075 0.00193 2.54276 R31 2.52542 0.00022 0.00034 0.00019 0.00054 2.52596 R32 2.61724 -0.00017 -0.00083 0.00009 -0.00074 2.61650 R33 2.90008 0.00010 0.00008 0.00033 0.00044 2.90052 R34 2.70107 -0.00038 -0.00008 0.00033 0.00026 2.70132 R35 2.07556 -0.00005 -0.00039 0.00005 -0.00035 2.07522 R36 2.92717 -0.00024 -0.00133 0.00002 -0.00125 2.92592 R37 2.71710 -0.00049 0.00042 -0.00045 -0.00002 2.71709 R38 2.07766 0.00014 0.00002 -0.00011 -0.00009 2.07757 R39 2.92457 0.00073 -0.00017 -0.00033 -0.00049 2.92408 R40 2.67806 0.00017 0.00040 -0.00027 0.00013 2.67818 R41 2.07797 -0.00015 0.00016 -0.00021 -0.00005 2.07792 R42 2.97433 -0.00023 0.00077 0.00082 0.00160 2.97593 R43 2.67907 -0.00018 0.00032 -0.00002 0.00029 2.67936 R44 2.06648 -0.00003 -0.00017 0.00025 0.00008 2.06657 R45 2.91619 0.00091 -0.00030 0.00065 0.00032 2.91651 R46 2.66347 0.00010 0.00048 -0.00045 0.00003 2.66350 R47 2.07736 -0.00005 0.00005 0.00020 0.00025 2.07761 R48 2.91788 -0.00002 0.00041 -0.00025 0.00011 2.91799 R49 2.63787 0.00048 0.00058 0.00061 0.00118 2.63905 R50 2.07397 0.00010 0.00027 -0.00023 0.00004 2.07402 R51 2.74155 -0.00046 0.00020 -0.00105 -0.00085 2.74070 R52 2.71088 -0.00038 0.00029 0.00180 0.00205 2.71294 R53 2.06517 -0.00006 -0.00001 -0.00010 -0.00011 2.06506 R54 2.81006 0.00025 0.00016 0.00066 0.00082 2.81088 R55 2.64328 0.00022 0.00102 0.00055 0.00154 2.64482 R56 2.07725 -0.00021 -0.00002 -0.00042 -0.00044 2.07681 R57 2.57235 0.00037 -0.00041 -0.00015 -0.00056 2.57178 R58 2.30564 0.00030 -0.00020 0.00026 0.00007 2.30571 R59 1.91330 0.00007 -0.00000 0.00027 0.00027 1.91357 R60 1.91224 -0.00001 0.00006 0.00025 0.00031 1.91255 R61 1.91402 -0.00009 0.00002 0.00015 0.00017 1.91419 R62 1.91507 -0.00011 -0.00034 -0.00044 -0.00078 1.91429 R63 1.83363 -0.00007 0.00024 -0.00015 0.00009 1.83373 R64 1.83637 -0.00007 -0.00009 0.00019 0.00010 1.83647 R65 1.84276 0.00019 0.00028 0.00025 0.00053 1.84329 R66 1.85216 0.00018 0.00049 0.00022 0.00070 1.85286 R67 3.05474 0.00060 0.00078 0.00195 0.00273 3.05747 R68 1.84107 -0.00025 -0.00028 0.00002 -0.00026 1.84081 R69 3.02111 0.00006 0.00091 -0.00017 0.00074 3.02185 R70 1.83861 -0.00009 -0.00016 0.00008 -0.00008 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0.00627 -2.37492 D102 1.77676 0.00051 -0.00132 0.00323 0.00192 1.77868 D103 1.72241 -0.00065 -0.00085 0.00340 0.00260 1.72501 D104 -0.36634 -0.00016 0.00145 0.00354 0.00498 -0.36136 D105 -2.49158 -0.00020 -0.00208 0.00266 0.00063 -2.49094 D106 2.93161 0.00070 0.00011 -0.00042 -0.00024 2.93138 D107 0.73077 0.00037 -0.00031 -0.00238 -0.00259 0.72819 D108 -1.29519 -0.00013 0.00114 -0.00073 0.00046 -1.29473 D109 0.57357 -0.00020 0.00035 -0.00019 0.00015 0.57372 D110 -1.40842 -0.00032 0.00006 -0.00048 -0.00042 -1.40885 D111 2.68604 -0.00024 0.00104 -0.00061 0.00042 2.68646 D112 2.61675 0.00004 0.00026 -0.00035 -0.00010 2.61665 D113 0.63476 -0.00008 -0.00004 -0.00064 -0.00068 0.63408 D114 -1.55397 0.00000 0.00095 -0.00077 0.00017 -1.55380 D115 -1.47168 0.00007 0.00022 -0.00077 -0.00054 -1.47222 D116 2.82951 -0.00005 -0.00007 -0.00106 -0.00112 2.82839 D117 0.64078 0.00003 0.00091 -0.00119 -0.00028 0.64051 D118 -2.75532 0.00015 -0.01253 0.01034 -0.00223 -2.75754 D119 1.57563 -0.00010 -0.01274 0.01003 -0.00269 1.57294 D120 -0.61667 0.00011 -0.01332 0.01067 -0.00266 -0.61933 D121 -0.19800 -0.00051 0.00021 -0.00412 -0.00392 -0.20191 D122 -2.33721 0.00018 0.00357 -0.00313 0.00043 -2.33679 D123 1.79294 -0.00004 0.00278 -0.00457 -0.00178 1.79116 D124 1.94050 -0.00049 -0.00229 -0.00456 -0.00684 1.93366 D125 -0.19872 0.00020 0.00107 -0.00357 -0.00250 -0.20122 D126 -2.35175 -0.00002 0.00028 -0.00501 -0.00471 -2.35645 D127 -2.29566 -0.00051 0.00197 -0.00434 -0.00239 -2.29805 D128 1.84831 0.00018 0.00533 -0.00335 0.00195 1.85026 D129 -0.30473 -0.00004 0.00454 -0.00479 -0.00025 -0.30498 D130 0.27548 0.00004 0.01436 0.00934 0.02382 0.29930 D131 -1.74094 0.00028 0.01607 0.00954 0.02545 -1.71550 D132 2.45667 -0.00001 0.01479 0.01018 0.02501 2.48167 D133 1.79854 -0.00051 -0.00416 0.00404 -0.00011 1.79844 D134 -0.31642 0.00001 -0.00345 0.00227 -0.00116 -0.31758 D135 -2.40418 0.00015 -0.00357 0.00455 0.00102 -2.40316 D136 -2.47301 -0.00051 -0.00309 0.00348 0.00037 -2.47264 D137 1.69521 0.00001 -0.00238 0.00170 -0.00068 1.69453 D138 -0.39255 0.00015 -0.00250 0.00399 0.00150 -0.39105 D139 -0.33084 -0.00048 -0.00444 0.00429 -0.00015 -0.33099 D140 -2.44580 0.00004 -0.00373 0.00251 -0.00120 -2.44700 D141 1.74962 0.00018 -0.00385 0.00480 0.00098 1.75060 D142 -0.63490 0.00002 0.01016 0.00616 0.01626 -0.61864 D143 -2.57295 0.00026 0.00923 0.00672 0.01601 -2.55694 D144 1.56814 0.00008 0.00968 0.00618 0.01586 1.58399 D145 2.70750 0.00129 -0.00223 0.00395 0.00170 2.70920 D146 0.64742 0.00065 -0.00053 0.00289 0.00236 0.64978 D147 -1.44809 0.00055 0.00005 0.00358 0.00359 -1.44449 D148 -1.44548 0.00061 -0.00458 0.00440 -0.00019 -1.44566 D149 2.77763 -0.00003 -0.00288 0.00335 0.00047 2.77810 D150 0.68212 -0.00013 -0.00230 0.00403 0.00171 0.68383 D151 0.69883 0.00073 -0.00454 0.00372 -0.00082 0.69801 D152 -1.36125 0.00008 -0.00284 0.00267 -0.00016 -1.36141 D153 2.82643 -0.00002 -0.00226 0.00335 0.00108 2.82750 D154 0.09569 -0.00027 -0.01443 0.00082 -0.01358 0.08212 D155 -1.90930 0.00037 -0.01190 0.00161 -0.01034 -1.91964 D156 2.24560 0.00014 -0.01293 0.00253 -0.01037 2.23523 D157 -0.99042 0.00034 -0.00032 0.01483 0.01456 -0.97587 D158 2.18513 0.00094 0.00556 0.01798 0.02359 2.20872 D159 1.09930 0.00048 -0.00066 0.01587 0.01515 1.11445 D160 -2.00834 0.00108 0.00522 0.01902 0.02419 -1.98415 D161 -3.10681 -0.00024 -0.00055 0.01540 0.01485 -3.09196 D162 0.06874 0.00035 0.00532 0.01855 0.02389 0.09263 D163 -0.09637 0.00017 0.00545 -0.00339 0.00208 -0.09429 D164 -2.27971 -0.00119 0.00463 -0.00350 0.00115 -2.27856 D165 1.97947 -0.00017 0.00488 -0.00505 -0.00017 1.97931 D166 0.74236 -0.00029 0.00789 0.00027 0.00812 0.75048 D167 -2.45627 -0.00126 0.00993 -0.00352 0.00638 -2.44988 D168 2.76083 0.00033 0.00652 0.00055 0.00711 2.76793 D169 -0.43780 -0.00065 0.00857 -0.00324 0.00537 -0.43243 D170 -1.42916 -0.00002 0.00652 -0.00012 0.00639 -1.42277 D171 1.65540 -0.00099 0.00856 -0.00391 0.00465 1.66004 D172 -0.87429 -0.00062 0.00060 -0.00055 -0.00004 -0.87433 D173 -3.02367 -0.00260 0.00214 -0.00048 0.00161 -3.02206 D174 1.22035 -0.00105 0.00057 -0.00007 0.00046 1.22081 D175 -3.03133 0.00013 -0.00946 0.00764 -0.00088 -3.03221 D176 -0.35997 0.00010 0.01877 0.00046 0.01831 -0.34165 D177 0.13748 0.00002 -0.00536 0.00151 -0.00293 0.13455 D178 2.80885 -0.00001 0.02287 -0.00567 0.01626 2.82511 D179 3.09305 0.00032 -0.00676 0.02694 0.02019 3.11324 D180 0.80628 0.00257 -0.00740 0.02684 0.01948 0.82575 D181 -0.97684 -0.00116 -0.00611 0.02582 0.01967 -0.95717 D182 -0.21826 -0.00027 0.00445 -0.01352 -0.00907 -0.22733 D183 -2.47478 -0.00297 0.00579 -0.01573 -0.00995 -2.48473 D184 1.98856 0.00267 0.00583 -0.01295 -0.00712 1.98144 D185 1.91674 -0.00175 0.02828 -0.02077 0.00750 1.92423 D186 -0.31019 0.00037 0.02837 -0.01888 0.00947 -0.30072 D187 -2.53115 -0.00258 0.02923 -0.02282 0.00644 -2.52471 D188 2.13453 0.00036 0.00191 0.01344 0.01534 2.14987 D189 -0.13388 -0.00166 0.00315 0.01104 0.01419 -0.11969 D190 -2.35617 0.00076 0.00147 0.01268 0.01415 -2.34201 D191 -1.88242 0.00090 0.00493 0.00117 0.00609 -1.87634 D192 0.27164 -0.00070 0.00721 -0.00355 0.00366 0.27529 D193 2.50218 0.00184 0.00841 -0.00064 0.00779 2.50997 D194 2.96229 -0.00159 0.00259 0.01727 0.01985 2.98214 D195 -1.10519 -0.00003 0.00248 0.01952 0.02201 -1.08318 D196 1.11285 -0.00313 0.00270 0.01928 0.02198 1.13483 Item Value Threshold Converged? Maximum Force 0.006313 0.002500 NO RMS Force 0.000962 0.001667 YES Maximum Displacement 0.199254 0.010000 NO RMS Displacement 0.049214 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H28N7O14P2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.435327 -4.086952 0.080960 2 6 0 1.855420 -3.446686 1.247144 3 6 0 0.250465 -3.698807 -0.517768 4 6 0 -0.086377 -2.040734 1.139064 5 6 0 4.867550 -1.540530 1.245127 6 6 0 2.963840 0.589327 -2.040759 7 6 0 -0.167291 3.649574 -0.905430 8 6 0 -4.873065 -1.046781 0.594749 9 6 0 1.102609 -2.385642 1.764172 10 6 0 3.900894 -1.124948 -1.209394 11 6 0 4.482711 -2.367064 -0.882518 12 6 0 3.884646 -0.172705 -0.185240 13 6 0 1.230673 3.681772 -0.327808 14 6 0 -3.808638 -1.457457 -0.402746 15 6 0 2.307905 4.090623 -1.341857 16 6 0 -4.046985 -2.769412 -1.189697 17 6 0 3.570025 3.458081 -0.708406 18 6 0 -2.630222 -3.456746 -1.171415 19 6 0 3.021973 2.183540 -0.032307 20 6 0 -1.752567 -2.299166 -0.647893 21 6 0 1.603689 -1.697912 3.018239 22 7 0 4.543634 -3.406505 -1.765663 23 7 0 1.118176 -0.449459 3.258591 24 7 0 4.947988 -2.556166 0.365808 25 7 0 4.353721 -0.320340 1.057692 26 7 0 3.313942 -0.630392 -2.362816 27 7 0 3.281711 0.943958 -0.738982 28 7 0 -0.494501 -2.707040 0.032863 29 8 0 2.380454 5.504015 -1.416784 30 8 0 -4.480488 -2.577959 -2.526013 31 8 0 4.047337 4.296877 0.318815 32 8 0 -2.235577 -3.950541 -2.416689 33 8 0 -1.121401 1.393433 1.769112 34 8 0 -5.629125 2.445570 1.371582 35 8 0 2.380031 -2.288497 3.751188 36 8 0 -1.539798 0.903945 -0.718521 37 8 0 -5.042161 1.462888 -0.992963 38 8 0 1.603458 2.366867 0.091076 39 8 0 -2.568384 -1.663266 0.294919 40 8 0 -1.152348 3.373412 0.127501 41 8 0 -4.510600 0.196197 1.234591 42 8 0 -3.246484 2.305127 0.757296 43 15 0 -1.720771 1.899803 0.354161 44 15 0 -4.670944 1.577460 0.430635 45 1 0 2.020089 -4.879511 -0.368884 46 1 0 2.767368 -3.738623 1.756118 47 1 0 -0.143505 -4.143480 -1.425494 48 1 0 -0.751573 -1.261644 1.485041 49 1 0 5.267678 -1.745323 2.234620 50 1 0 2.459297 1.277990 -2.705520 51 1 0 -0.428164 4.633437 -1.300796 52 1 0 -0.248762 2.895647 -1.693575 53 1 0 -4.957300 -1.772790 1.405873 54 1 0 -5.835865 -0.955121 0.083432 55 1 0 1.266361 4.378617 0.520181 56 1 0 -3.662942 -0.636612 -1.119459 57 1 0 2.096191 3.649093 -2.326398 58 1 0 -4.784296 -3.417318 -0.707503 59 1 0 4.354403 3.226130 -1.443036 60 1 0 -2.618799 -4.263453 -0.427337 61 1 0 3.480603 2.067551 0.952773 62 1 0 -1.466045 -1.613569 -1.457622 63 1 0 5.212880 -4.132670 -1.541638 64 1 0 4.443353 -3.181737 -2.747361 65 1 0 1.534099 0.037322 4.043521 66 1 0 0.701023 0.122947 2.534370 67 1 0 2.779265 5.759819 -2.263616 68 1 0 -4.300649 -1.666306 -2.810577 69 1 0 3.884750 5.213396 0.027241 70 1 0 -2.930843 -3.676574 -3.051442 71 1 0 -1.215207 2.057020 2.476046 72 1 0 -6.255183 2.975620 0.848468 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0862870 0.0602275 0.0438712 724 basis functions, 1392 primitive gaussians, 724 cartesian basis functions 172 alpha electrons 172 beta electrons nuclear repulsion energy 6692.1656460911 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2936.12062460 A.U. after 13 cycles Convg = 0.1424D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005166293 RMS 0.000970485 Step number 49 out of a maximum of 413 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-8.11D-03 RLast= 1.14D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00219 0.00361 0.00388 0.00415 0.00602 Eigenvalues --- 0.00649 0.00764 0.00876 0.01102 0.01189 Eigenvalues --- 0.01266 0.01422 0.01481 0.01659 0.01759 Eigenvalues --- 0.01810 0.01947 0.01990 0.02022 0.02047 Eigenvalues --- 0.02078 0.02141 0.02196 0.02226 0.02315 Eigenvalues --- 0.02346 0.02384 0.02417 0.02563 0.02628 Eigenvalues --- 0.02693 0.02805 0.03028 0.03078 0.03152 Eigenvalues --- 0.03260 0.03375 0.03566 0.03678 0.03782 Eigenvalues --- 0.03857 0.04105 0.04205 0.04226 0.04471 Eigenvalues --- 0.04530 0.04727 0.04941 0.05047 0.05228 Eigenvalues --- 0.05314 0.05396 0.05440 0.05544 0.05703 Eigenvalues --- 0.05745 0.05844 0.05905 0.05946 0.06068 Eigenvalues --- 0.06211 0.06278 0.06421 0.06782 0.07088 Eigenvalues --- 0.07254 0.07932 0.08250 0.08441 0.08944 Eigenvalues --- 0.08998 0.09310 0.10200 0.11265 0.11739 Eigenvalues --- 0.11972 0.12150 0.13297 0.13756 0.14110 Eigenvalues --- 0.14374 0.14536 0.14932 0.15105 0.15525 Eigenvalues --- 0.15733 0.15899 0.15971 0.15980 0.16004 Eigenvalues --- 0.16005 0.16011 0.16029 0.16056 0.16060 Eigenvalues --- 0.16122 0.16166 0.16231 0.16275 0.16850 Eigenvalues --- 0.17204 0.17446 0.18015 0.18491 0.18862 Eigenvalues --- 0.19410 0.19553 0.19788 0.20280 0.20730 Eigenvalues --- 0.21225 0.22042 0.22207 0.22685 0.22770 Eigenvalues --- 0.23527 0.23724 0.23834 0.23988 0.24481 Eigenvalues --- 0.24864 0.24896 0.25044 0.25084 0.25311 Eigenvalues --- 0.25505 0.25724 0.26140 0.26344 0.27477 Eigenvalues --- 0.27766 0.27864 0.29143 0.29199 0.29981 Eigenvalues --- 0.30703 0.33843 0.33995 0.34073 0.34161 Eigenvalues --- 0.34198 0.34219 0.34231 0.34238 0.34307 Eigenvalues --- 0.34337 0.34628 0.34869 0.35504 0.36389 Eigenvalues --- 0.36931 0.38122 0.38913 0.39480 0.39741 Eigenvalues --- 0.40195 0.40669 0.40834 0.41284 0.41542 Eigenvalues --- 0.41654 0.43103 0.43526 0.43642 0.43727 Eigenvalues --- 0.43896 0.44070 0.44244 0.44260 0.44820 Eigenvalues --- 0.44954 0.45457 0.47257 0.49261 0.49317 Eigenvalues --- 0.50434 0.50696 0.51009 0.51145 0.51360 Eigenvalues --- 0.51385 0.51701 0.52274 0.52676 0.53702 Eigenvalues --- 0.54999 0.55626 0.56086 0.57093 0.60807 Eigenvalues --- 0.61011 0.61357 0.62251 0.63405 0.65500 Eigenvalues --- 0.66753 0.72819 0.76880 0.78596 0.81676 Eigenvalues --- 0.93951 0.94316 0.96492 0.97987 0.98781 Eigenvalues --- 0.99740 1.00640 1.50583 1.99527 9.72238 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 0.86086 0.14713 0.13266 -0.01663 -0.04305 DIIS coeff's: -0.06016 0.06915 0.03585 -0.04671 0.06812 DIIS coeff's: 0.02949 -0.11992 -0.00427 -0.05144 0.10304 DIIS coeff's: -0.07997 0.00250 0.06238 -0.10592 0.07741 DIIS coeff's: -0.06052 Cosine: 0.053 > 0.000 Length: 19.563 GDIIS step was calculated using 21 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.07908251 RMS(Int)= 0.00131366 Iteration 2 RMS(Cart)= 0.00265992 RMS(Int)= 0.00090944 Iteration 3 RMS(Cart)= 0.00000370 RMS(Int)= 0.00090944 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00090944 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63642 -0.00002 0.00068 0.00013 0.00080 2.63723 R2 2.61373 -0.00022 -0.00028 -0.00007 -0.00036 2.61336 R3 2.04620 0.00038 -0.00005 0.00020 0.00015 2.04634 R4 2.64552 0.00024 -0.00021 0.00060 0.00039 2.64591 R5 2.04922 -0.00005 0.00014 -0.00025 -0.00011 2.04911 R6 2.56458 -0.00021 0.00058 -0.00047 0.00012 2.56470 R7 2.05008 -0.00016 0.00013 -0.00002 0.00011 2.05019 R8 2.62081 0.00030 0.00016 0.00017 0.00034 2.62115 R9 2.55931 0.00003 -0.00062 0.00007 -0.00054 2.55877 R10 2.04332 0.00029 0.00003 0.00012 0.00016 2.04348 R11 2.54320 -0.00038 -0.00018 0.00043 0.00025 2.54345 R12 2.52688 0.00009 0.00027 -0.00012 0.00014 2.52702 R13 2.05376 0.00005 -0.00024 0.00016 -0.00008 2.05368 R14 2.47403 0.00027 -0.00008 0.00002 -0.00007 2.47396 R15 2.61946 0.00024 0.00012 0.00042 0.00054 2.62000 R16 2.04469 -0.00010 -0.00008 0.00003 -0.00005 2.04463 R17 2.85904 -0.00001 -0.00134 0.00054 -0.00080 2.85824 R18 2.74729 -0.00106 -0.00095 0.00006 -0.00089 2.74641 R19 2.06349 0.00013 0.00004 0.00001 0.00005 2.06354 R20 2.06682 -0.00024 -0.00007 -0.00006 -0.00013 2.06669 R21 2.86383 0.00048 0.00019 0.00055 0.00073 2.86456 R22 2.72918 0.00014 -0.00025 0.00045 0.00020 2.72938 R23 2.06327 0.00001 -0.00008 -0.00007 -0.00016 2.06312 R24 2.06736 -0.00005 -0.00011 0.00003 -0.00008 2.06728 R25 2.86388 0.00024 -0.00073 0.00007 -0.00066 2.86322 R26 2.66459 0.00005 0.00022 -0.00054 -0.00033 2.66426 R27 2.64286 -0.00021 -0.00006 0.00007 0.00002 2.64289 R28 2.61813 0.00024 -0.00017 0.00007 -0.00011 2.61802 R29 2.58008 -0.00011 -0.00014 -0.00003 -0.00016 2.57991 R30 2.54276 -0.00030 0.00049 0.00044 0.00092 2.54367 R31 2.52596 0.00001 0.00010 -0.00020 -0.00010 2.52586 R32 2.61650 -0.00022 -0.00028 -0.00048 -0.00074 2.61576 R33 2.90052 0.00005 -0.00004 0.00007 0.00006 2.90057 R34 2.70132 -0.00060 0.00114 -0.00015 0.00099 2.70231 R35 2.07522 0.00006 -0.00022 0.00011 -0.00012 2.07510 R36 2.92592 0.00019 0.00028 -0.00022 -0.00002 2.92590 R37 2.71709 -0.00004 -0.00030 -0.00057 -0.00085 2.71623 R38 2.07757 0.00005 0.00044 -0.00007 0.00036 2.07794 R39 2.92408 0.00066 -0.00004 -0.00011 -0.00014 2.92394 R40 2.67818 0.00022 -0.00008 0.00020 0.00012 2.67830 R41 2.07792 -0.00018 0.00006 -0.00031 -0.00025 2.07767 R42 2.97593 -0.00102 -0.00073 -0.00091 -0.00172 2.97421 R43 2.67936 -0.00072 0.00238 -0.00060 0.00178 2.68114 R44 2.06657 -0.00014 -0.00040 0.00014 -0.00026 2.06631 R45 2.91651 0.00078 -0.00056 0.00043 -0.00014 2.91636 R46 2.66350 0.00009 -0.00005 -0.00017 -0.00022 2.66328 R47 2.07761 -0.00014 -0.00007 -0.00002 -0.00009 2.07752 R48 2.91799 -0.00022 0.00141 0.00034 0.00179 2.91978 R49 2.63905 0.00021 -0.00210 0.00081 -0.00128 2.63777 R50 2.07402 0.00006 -0.00049 -0.00011 -0.00061 2.07341 R51 2.74070 -0.00062 0.00044 -0.00146 -0.00102 2.73968 R52 2.71294 -0.00076 0.00001 0.00117 0.00117 2.71410 R53 2.06506 -0.00008 -0.00002 -0.00012 -0.00013 2.06493 R54 2.81088 -0.00017 -0.00070 -0.00014 -0.00083 2.81005 R55 2.64482 0.00051 -0.00053 -0.00001 -0.00040 2.64442 R56 2.07681 -0.00017 0.00018 -0.00038 -0.00019 2.07661 R57 2.57178 0.00028 0.00020 0.00013 0.00033 2.57212 R58 2.30571 0.00027 -0.00003 0.00001 -0.00002 2.30569 R59 1.91357 -0.00010 0.00016 0.00004 0.00020 1.91377 R60 1.91255 -0.00017 0.00011 0.00002 0.00013 1.91269 R61 1.91419 -0.00034 0.00019 -0.00020 -0.00001 1.91418 R62 1.91429 0.00021 0.00095 -0.00012 0.00083 1.91512 R63 1.83373 -0.00011 0.00010 -0.00016 -0.00006 1.83366 R64 1.83647 -0.00009 -0.00014 0.00002 -0.00012 1.83635 R65 1.84329 0.00004 -0.00001 0.00020 0.00019 1.84348 R66 1.85286 -0.00016 0.00108 0.00030 0.00138 1.85424 R67 3.05747 0.00054 0.00105 0.00171 0.00277 3.06024 R68 1.84081 -0.00006 0.00002 -0.00003 -0.00000 1.84081 R69 3.02185 -0.00042 -0.00039 -0.00048 -0.00088 3.02097 R70 1.83853 -0.00002 0.00005 0.00002 0.00007 1.83860 R71 2.78703 -0.00004 0.00014 0.00002 0.00016 2.78719 R72 2.78859 0.00015 -0.00021 -0.00014 -0.00035 2.78824 R73 3.01529 -0.00097 0.00072 0.00022 0.00095 3.01623 R74 3.03532 -0.00053 -0.00092 0.00046 -0.00046 3.03486 R75 3.07892 -0.00148 -0.00295 -0.00238 -0.00533 3.07360 R76 3.08511 0.00045 -0.00083 0.00094 0.00011 3.08522 A1 2.08404 -0.00001 -0.00014 0.00009 -0.00011 2.08393 A2 2.11831 -0.00014 -0.00034 0.00077 0.00038 2.11869 A3 2.08083 0.00015 0.00062 -0.00086 -0.00028 2.08055 A4 2.08819 0.00025 -0.00075 -0.00009 -0.00083 2.08736 A5 2.12000 -0.00005 -0.00065 -0.00009 -0.00073 2.11927 A6 2.07479 -0.00021 0.00136 0.00023 0.00159 2.07638 A7 2.09404 -0.00011 0.00037 0.00001 0.00037 2.09441 A8 2.16310 -0.00006 0.00066 -0.00039 0.00025 2.16335 A9 2.02605 0.00017 -0.00100 0.00038 -0.00064 2.02540 A10 2.09919 -0.00012 -0.00051 0.00007 -0.00046 2.09873 A11 2.16806 0.00008 -0.00166 -0.00049 -0.00221 2.16585 A12 2.01578 0.00005 0.00220 0.00035 0.00249 2.01827 A13 2.23958 -0.00010 -0.00061 -0.00008 -0.00072 2.23886 A14 2.01603 0.00008 0.00033 0.00004 0.00037 2.01640 A15 2.02756 0.00002 0.00028 0.00003 0.00032 2.02788 A16 1.99111 -0.00020 -0.00012 -0.00008 -0.00019 1.99093 A17 2.17309 0.00009 -0.00004 -0.00004 -0.00009 2.17300 A18 2.11891 0.00010 0.00015 0.00013 0.00026 2.11918 A19 1.93784 -0.00515 0.00262 0.00255 0.00514 1.94299 A20 1.91751 0.00100 -0.00089 -0.00160 -0.00245 1.91506 A21 1.93759 0.00127 0.00083 0.00090 0.00168 1.93926 A22 1.84059 0.00273 -0.00200 -0.00073 -0.00271 1.83788 A23 1.90772 0.00064 -0.00107 -0.00053 -0.00169 1.90602 A24 1.92025 -0.00044 0.00049 -0.00070 -0.00021 1.92004 A25 1.92683 0.00087 -0.00485 0.00205 -0.00283 1.92400 A26 1.94226 0.00200 0.00156 -0.00028 0.00131 1.94357 A27 1.91050 -0.00236 0.00079 0.00009 0.00084 1.91134 A28 1.83643 -0.00146 0.00108 -0.00113 -0.00002 1.83641 A29 1.93460 0.00092 0.00079 -0.00034 0.00037 1.93497 A30 1.91244 0.00013 0.00075 -0.00044 0.00032 1.91276 A31 2.07492 -0.00034 0.00096 -0.00029 0.00055 2.07547 A32 2.06207 -0.00044 0.00258 -0.00004 0.00240 2.06447 A33 2.14550 0.00080 -0.00355 0.00028 -0.00340 2.14209 A34 2.02064 -0.00012 -0.00039 0.00014 -0.00026 2.02038 A35 2.32164 0.00026 0.00059 -0.00015 0.00043 2.32207 A36 1.94087 -0.00014 -0.00021 0.00005 -0.00016 1.94071 A37 2.14018 -0.00010 0.00059 0.00019 0.00079 2.14097 A38 2.07321 0.00017 -0.00033 -0.00001 -0.00035 2.07286 A39 2.06880 -0.00008 -0.00039 -0.00009 -0.00046 2.06834 A40 2.21638 -0.00007 0.00068 0.00005 0.00071 2.21709 A41 1.83518 0.00027 0.00022 0.00009 0.00031 1.83550 A42 2.23163 -0.00020 -0.00087 -0.00013 -0.00103 2.23060 A43 1.98442 0.00152 0.00019 -0.00185 -0.00163 1.98279 A44 1.91056 -0.00107 0.00038 0.00143 0.00183 1.91240 A45 1.91596 -0.00034 -0.00056 0.00107 0.00050 1.91646 A46 1.82926 0.00012 0.00103 -0.00051 0.00047 1.82973 A47 1.89476 -0.00007 -0.00015 -0.00069 -0.00083 1.89393 A48 1.92724 -0.00015 -0.00087 0.00049 -0.00037 1.92687 A49 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-0.00012 0.01636 -0.00031 0.01615 2.84365 D154 0.08212 -0.00010 0.09217 0.00086 0.09284 0.17496 D155 -1.91964 0.00034 0.08747 0.00174 0.08936 -1.83028 D156 2.23523 0.00016 0.08914 0.00070 0.08988 2.32510 D157 -0.97587 0.00015 -0.00529 0.00965 0.00439 -0.97148 D158 2.20872 0.00071 -0.01404 0.01650 0.00248 2.21120 D159 1.11445 0.00050 -0.00498 0.01042 0.00541 1.11986 D160 -1.98415 0.00106 -0.01374 0.01727 0.00350 -1.98065 D161 -3.09196 -0.00040 -0.00524 0.00951 0.00428 -3.08768 D162 0.09263 0.00016 -0.01399 0.01636 0.00236 0.09499 D163 -0.09429 -0.00001 0.00639 -0.00551 0.00093 -0.09336 D164 -2.27856 -0.00185 0.00615 -0.00580 0.00037 -2.27819 D165 1.97931 -0.00034 0.00685 -0.00588 0.00098 1.98029 D166 0.75048 -0.00068 0.02555 -0.00492 0.02071 0.77119 D167 -2.44988 -0.00158 0.03021 -0.00298 0.02731 -2.42257 D168 2.76793 -0.00011 0.02253 -0.00455 0.01787 2.78580 D169 -0.43243 -0.00101 0.02720 -0.00261 0.02447 -0.40797 D170 -1.42277 0.00002 0.02260 -0.00436 0.01828 -1.40450 D171 1.66004 -0.00088 0.02727 -0.00242 0.02488 1.68493 D172 -0.87433 -0.00064 -0.00207 0.00011 -0.00173 -0.87606 D173 -3.02206 -0.00191 0.00096 0.00061 0.00169 -3.02037 D174 1.22081 -0.00091 0.00029 0.00110 0.00148 1.22229 D175 -3.03221 0.00015 0.02071 0.00131 0.01953 -3.01268 D176 -0.34165 -0.00020 -0.07376 -0.00549 -0.07677 -0.41843 D177 0.13455 -0.00006 0.02932 0.00266 0.02950 0.16405 D178 2.82511 -0.00041 -0.06515 -0.00414 -0.06680 2.75831 D179 3.11324 0.00013 0.02329 0.02270 0.04595 -3.12399 D180 0.82575 0.00221 0.02109 0.02348 0.04452 0.87028 D181 -0.95717 -0.00062 0.02752 0.02326 0.05087 -0.90630 D182 -0.22733 -0.00026 -0.02238 -0.01109 -0.03349 -0.26081 D183 -2.48473 -0.00228 -0.02221 -0.01268 -0.03490 -2.51963 D184 1.98144 0.00204 -0.02137 -0.01106 -0.03239 1.94904 D185 1.92423 -0.00213 -0.08670 -0.01342 -0.09996 1.82427 D186 -0.30072 -0.00069 -0.08803 -0.01259 -0.10062 -0.40134 D187 -2.52471 -0.00393 -0.08941 -0.01523 -0.10479 -2.62950 D188 2.14987 -0.00098 -0.00063 0.00924 0.00859 2.15846 D189 -0.11969 -0.00279 -0.00106 0.00838 0.00731 -0.11238 D190 -2.34201 -0.00146 0.00069 0.00902 0.00972 -2.33229 D191 -1.87634 -0.00006 -0.00560 -0.00114 -0.00665 -1.88298 D192 0.27529 -0.00127 -0.00761 -0.00226 -0.00986 0.26543 D193 2.50997 0.00069 -0.01093 -0.00120 -0.01223 2.49774 D194 2.98214 -0.00239 0.01313 0.01367 0.02679 3.00893 D195 -1.08318 -0.00163 0.01571 0.01433 0.03003 -1.05315 D196 1.13483 -0.00430 0.01480 0.01509 0.02990 1.16473 Item Value Threshold Converged? Maximum Force 0.005166 0.002500 NO RMS Force 0.000970 0.001667 YES Maximum Displacement 0.358032 0.010000 NO RMS Displacement 0.079467 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H28N7O14P2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.344860 -4.106570 -0.033425 2 6 0 1.808116 -3.479593 1.124106 3 6 0 0.149183 -3.697377 -0.595046 4 6 0 -0.116263 -2.045267 1.080439 5 6 0 4.813686 -1.593532 1.324132 6 6 0 3.044945 0.560742 -2.020927 7 6 0 -0.099661 3.645071 -0.974405 8 6 0 -4.894932 -0.970948 0.684850 9 6 0 1.087872 -2.407936 1.665621 10 6 0 3.936957 -1.164176 -1.162427 11 6 0 4.495363 -2.412226 -0.818518 12 6 0 3.893254 -0.214478 -0.136697 13 6 0 1.278443 3.661557 -0.351293 14 6 0 -3.874319 -1.405491 -0.348277 15 6 0 2.390458 4.064891 -1.329412 16 6 0 -4.157141 -2.718436 -1.118648 17 6 0 3.627046 3.419703 -0.659588 18 6 0 -2.756073 -3.435440 -1.124002 19 6 0 3.047781 2.147681 -0.005291 20 6 0 -1.841688 -2.281307 -0.655873 21 6 0 1.629075 -1.735316 2.910754 22 7 0 4.577874 -3.450872 -1.700711 23 7 0 1.225931 -0.452897 3.124019 24 7 0 4.914328 -2.608199 0.445573 25 7 0 4.316318 -0.368832 1.121779 26 7 0 3.395956 -0.660926 -2.334339 27 7 0 3.319653 0.908661 -0.707265 28 7 0 -0.565890 -2.699409 -0.016544 29 8 0 2.476544 5.478020 -1.395652 30 8 0 -4.608308 -2.525844 -2.449942 31 8 0 4.079489 4.251426 0.384341 32 8 0 -2.414794 -3.980041 -2.363085 33 8 0 -1.034257 1.385020 1.647880 34 8 0 -5.540120 2.543705 1.460580 35 8 0 2.352348 -2.366843 3.663577 36 8 0 -1.568814 0.926172 -0.821219 37 8 0 -5.072770 1.528730 -0.917909 38 8 0 1.627037 2.341986 0.075466 39 8 0 -2.612276 -1.618411 0.305893 40 8 0 -1.126701 3.387017 0.020976 41 8 0 -4.485035 0.269304 1.301163 42 8 0 -3.186974 2.336140 0.750105 43 15 0 -1.692368 1.914797 0.266318 44 15 0 -4.643112 1.645604 0.488771 45 1 0 1.904229 -4.904977 -0.504890 46 1 0 2.727582 -3.791682 1.606786 47 1 0 -0.280392 -4.133949 -1.490537 48 1 0 -0.763894 -1.266411 1.458990 49 1 0 5.175652 -1.804549 2.326878 50 1 0 2.569293 1.255254 -2.700689 51 1 0 -0.332674 4.631880 -1.379778 52 1 0 -0.166075 2.891020 -1.763746 53 1 0 -4.962210 -1.689524 1.504026 54 1 0 -5.874141 -0.864550 0.208855 55 1 0 1.293788 4.355598 0.499524 56 1 0 -3.745344 -0.591537 -1.076258 57 1 0 2.205958 3.629215 -2.321858 58 1 0 -4.900270 -3.347950 -0.621563 59 1 0 4.432001 3.182824 -1.369912 60 1 0 -2.738048 -4.218903 -0.356075 61 1 0 3.474120 2.024730 0.993279 62 1 0 -1.574701 -1.612839 -1.486200 63 1 0 5.231116 -4.184109 -1.453229 64 1 0 4.516554 -3.223964 -2.685192 65 1 0 1.688433 0.015900 3.893675 66 1 0 0.915167 0.140174 2.363266 67 1 0 2.900852 5.735033 -2.229589 68 1 0 -4.453777 -1.608030 -2.729306 69 1 0 3.932442 5.169888 0.090303 70 1 0 -3.079202 -3.640495 -3.000313 71 1 0 -1.124600 2.024735 2.376921 72 1 0 -6.153566 3.108138 0.958858 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0869330 0.0601096 0.0435365 724 basis functions, 1392 primitive gaussians, 724 cartesian basis functions 172 alpha electrons 172 beta electrons nuclear repulsion energy 6696.0457695739 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2936.12065102 A.U. after 13 cycles Convg = 0.3373D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002822616 RMS 0.000447494 Step number 50 out of a maximum of 413 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.09D-02 RLast= 3.65D-01 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00230 0.00289 0.00372 0.00394 0.00501 Eigenvalues --- 0.00720 0.00763 0.00863 0.01138 0.01176 Eigenvalues --- 0.01275 0.01384 0.01484 0.01651 0.01773 Eigenvalues --- 0.01811 0.01950 0.02005 0.02026 0.02057 Eigenvalues --- 0.02081 0.02132 0.02206 0.02228 0.02311 Eigenvalues --- 0.02345 0.02383 0.02439 0.02545 0.02612 Eigenvalues --- 0.02693 0.02771 0.03056 0.03082 0.03160 Eigenvalues --- 0.03273 0.03526 0.03649 0.03721 0.03796 Eigenvalues --- 0.03937 0.04093 0.04206 0.04219 0.04488 Eigenvalues --- 0.04535 0.04714 0.04955 0.05045 0.05222 Eigenvalues --- 0.05316 0.05387 0.05430 0.05541 0.05728 Eigenvalues --- 0.05769 0.05818 0.05932 0.05982 0.06094 Eigenvalues --- 0.06179 0.06270 0.06444 0.06947 0.07112 Eigenvalues --- 0.07217 0.07940 0.08214 0.08442 0.08959 Eigenvalues --- 0.09058 0.09287 0.10260 0.11037 0.11703 Eigenvalues --- 0.11962 0.12100 0.13300 0.13744 0.14086 Eigenvalues --- 0.14363 0.14488 0.14897 0.15073 0.15708 Eigenvalues --- 0.15727 0.15853 0.15967 0.15976 0.15999 Eigenvalues --- 0.16006 0.16011 0.16051 0.16053 0.16068 Eigenvalues --- 0.16117 0.16165 0.16244 0.16296 0.16851 Eigenvalues --- 0.17299 0.17517 0.17771 0.18721 0.18931 Eigenvalues --- 0.19515 0.19710 0.20001 0.20360 0.20937 Eigenvalues --- 0.21194 0.22038 0.22311 0.22744 0.23504 Eigenvalues --- 0.23656 0.23720 0.23812 0.24110 0.24608 Eigenvalues --- 0.24848 0.24928 0.25021 0.25165 0.25248 Eigenvalues --- 0.25560 0.25710 0.25929 0.26316 0.27433 Eigenvalues --- 0.27742 0.27843 0.28891 0.29377 0.30370 Eigenvalues --- 0.31081 0.33850 0.34014 0.34050 0.34133 Eigenvalues --- 0.34194 0.34207 0.34230 0.34265 0.34316 Eigenvalues --- 0.34341 0.34576 0.34753 0.35315 0.35695 Eigenvalues --- 0.37022 0.38299 0.38914 0.39293 0.39660 Eigenvalues --- 0.40194 0.40551 0.40761 0.40960 0.41498 Eigenvalues --- 0.41654 0.42635 0.43553 0.43708 0.43731 Eigenvalues --- 0.43768 0.43981 0.44147 0.44359 0.44803 Eigenvalues --- 0.44826 0.45275 0.46952 0.49029 0.49362 Eigenvalues --- 0.50464 0.50487 0.50984 0.51172 0.51382 Eigenvalues --- 0.51470 0.51797 0.52119 0.52471 0.53662 Eigenvalues --- 0.54664 0.55729 0.55967 0.56908 0.60825 Eigenvalues --- 0.61011 0.61401 0.61774 0.63448 0.65462 Eigenvalues --- 0.66117 0.73322 0.76879 0.78598 0.81583 Eigenvalues --- 0.93351 0.94208 0.96323 0.97653 0.98925 Eigenvalues --- 0.99873 1.00727 1.32260 2.08514 7.68246 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.604 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.04960082 RMS(Int)= 0.00042960 Iteration 2 RMS(Cart)= 0.00126487 RMS(Int)= 0.00003122 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00003122 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63723 0.00002 0.00000 -0.00133 -0.00134 2.63589 R2 2.61336 0.00014 0.00000 0.00112 0.00111 2.61448 R3 2.04634 0.00036 0.00000 -0.00022 -0.00022 2.04613 R4 2.64591 0.00014 0.00000 -0.00073 -0.00074 2.64517 R5 2.04911 -0.00001 0.00000 -0.00069 -0.00069 2.04842 R6 2.56470 -0.00004 0.00000 -0.00003 -0.00002 2.56468 R7 2.05019 -0.00011 0.00000 -0.00006 -0.00006 2.05013 R8 2.62115 -0.00033 0.00000 -0.00090 -0.00090 2.62025 R9 2.55877 0.00017 0.00000 0.00096 0.00097 2.55975 R10 2.04348 0.00046 0.00000 -0.00017 -0.00017 2.04331 R11 2.54345 -0.00069 0.00000 -0.00045 -0.00045 2.54300 R12 2.52702 0.00039 0.00000 -0.00008 -0.00009 2.52693 R13 2.05368 -0.00006 0.00000 0.00008 0.00008 2.05376 R14 2.47396 0.00005 0.00000 -0.00027 -0.00027 2.47369 R15 2.62000 0.00026 0.00000 -0.00011 -0.00011 2.61989 R16 2.04463 -0.00007 0.00000 0.00028 0.00028 2.04491 R17 2.85824 0.00093 0.00000 -0.00090 -0.00090 2.85735 R18 2.74641 -0.00018 0.00000 0.00280 0.00280 2.74921 R19 2.06354 0.00013 0.00000 -0.00017 -0.00017 2.06337 R20 2.06669 -0.00004 0.00000 0.00048 0.00048 2.06717 R21 2.86456 -0.00022 0.00000 -0.00042 -0.00042 2.86414 R22 2.72938 0.00003 0.00000 0.00050 0.00050 2.72988 R23 2.06312 0.00002 0.00000 0.00003 0.00003 2.06315 R24 2.06728 -0.00003 0.00000 -0.00005 -0.00005 2.06723 R25 2.86322 0.00000 0.00000 0.00032 0.00032 2.86353 R26 2.66426 0.00013 0.00000 0.00035 0.00035 2.66461 R27 2.64289 -0.00019 0.00000 -0.00010 -0.00009 2.64279 R28 2.61802 0.00012 0.00000 0.00035 0.00035 2.61837 R29 2.57991 -0.00036 0.00000 -0.00021 -0.00021 2.57971 R30 2.54367 -0.00055 0.00000 -0.00051 -0.00051 2.54316 R31 2.52586 0.00026 0.00000 0.00032 0.00032 2.52618 R32 2.61576 0.00023 0.00000 0.00082 0.00082 2.61658 R33 2.90057 0.00009 0.00000 0.00028 0.00029 2.90086 R34 2.70231 0.00067 0.00000 -0.00065 -0.00064 2.70167 R35 2.07510 0.00008 0.00000 -0.00001 -0.00001 2.07509 R36 2.92590 0.00014 0.00000 0.00092 0.00092 2.92681 R37 2.71623 -0.00016 0.00000 -0.00023 -0.00023 2.71600 R38 2.07794 -0.00003 0.00000 0.00009 0.00009 2.07803 R39 2.92394 -0.00033 0.00000 0.00041 0.00041 2.92435 R40 2.67830 0.00007 0.00000 -0.00005 -0.00005 2.67826 R41 2.07767 -0.00011 0.00000 -0.00015 -0.00015 2.07752 R42 2.97421 -0.00071 0.00000 0.00189 0.00189 2.97610 R43 2.68114 -0.00056 0.00000 -0.00215 -0.00215 2.67899 R44 2.06631 0.00006 0.00000 0.00007 0.00007 2.06638 R45 2.91636 -0.00013 0.00000 0.00148 0.00148 2.91784 R46 2.66328 0.00019 0.00000 0.00014 0.00014 2.66342 R47 2.07752 -0.00012 0.00000 0.00012 0.00012 2.07764 R48 2.91978 0.00002 0.00000 -0.00169 -0.00169 2.91809 R49 2.63777 0.00016 0.00000 0.00200 0.00200 2.63977 R50 2.07341 -0.00010 0.00000 0.00005 0.00005 2.07346 R51 2.73968 -0.00021 0.00000 -0.00174 -0.00174 2.73794 R52 2.71410 0.00056 0.00000 0.00205 0.00204 2.71615 R53 2.06493 -0.00005 0.00000 -0.00003 -0.00003 2.06490 R54 2.81005 -0.00015 0.00000 0.00076 0.00076 2.81081 R55 2.64442 -0.00052 0.00000 0.00066 0.00067 2.64509 R56 2.07661 -0.00003 0.00000 -0.00017 -0.00017 2.07644 R57 2.57212 0.00208 0.00000 -0.00115 -0.00115 2.57097 R58 2.30569 -0.00009 0.00000 0.00053 0.00053 2.30622 R59 1.91377 -0.00016 0.00000 0.00008 0.00008 1.91385 R60 1.91269 -0.00022 0.00000 0.00010 0.00010 1.91279 R61 1.91418 0.00029 0.00000 0.00022 0.00022 1.91440 R62 1.91512 0.00033 0.00000 -0.00097 -0.00097 1.91415 R63 1.83366 -0.00007 0.00000 -0.00030 -0.00030 1.83336 R64 1.83635 -0.00016 0.00000 0.00039 0.00039 1.83674 R65 1.84348 0.00001 0.00000 0.00051 0.00051 1.84399 R66 1.85424 -0.00066 0.00000 -0.00057 -0.00057 1.85366 R67 3.06024 -0.00070 0.00000 0.00109 0.00109 3.06133 R68 1.84081 -0.00030 0.00000 -0.00009 -0.00009 1.84072 R69 3.02097 -0.00031 0.00000 0.00024 0.00024 3.02121 R70 1.83860 -0.00002 0.00000 -0.00006 -0.00006 1.83854 R71 2.78719 0.00012 0.00000 0.00031 0.00031 2.78750 R72 2.78824 0.00027 0.00000 -0.00041 -0.00041 2.78783 R73 3.01623 -0.00026 0.00000 0.00161 0.00161 3.01784 R74 3.03486 -0.00041 0.00000 0.00125 0.00125 3.03611 R75 3.07360 0.00043 0.00000 -0.00126 -0.00126 3.07234 R76 3.08522 0.00093 0.00000 0.00181 0.00181 3.08703 A1 2.08393 0.00010 0.00000 0.00075 0.00075 2.08468 A2 2.11869 -0.00031 0.00000 0.00011 0.00011 2.11880 A3 2.08055 0.00021 0.00000 -0.00086 -0.00086 2.07969 A4 2.08736 0.00016 0.00000 -0.00050 -0.00050 2.08686 A5 2.11927 -0.00003 0.00000 0.00024 0.00024 2.11951 A6 2.07638 -0.00013 0.00000 0.00018 0.00017 2.07655 A7 2.09441 -0.00043 0.00000 -0.00029 -0.00028 2.09412 A8 2.16335 0.00010 0.00000 -0.00152 -0.00154 2.16180 A9 2.02540 0.00033 0.00000 0.00188 0.00186 2.02726 A10 2.09873 -0.00003 0.00000 0.00037 0.00036 2.09909 A11 2.16585 -0.00031 0.00000 0.00042 0.00037 2.16622 A12 2.01827 0.00036 0.00000 -0.00040 -0.00045 2.01782 A13 2.23886 -0.00004 0.00000 0.00087 0.00087 2.23973 A14 2.01640 -0.00003 0.00000 -0.00114 -0.00114 2.01526 A15 2.02788 0.00006 0.00000 0.00027 0.00027 2.02815 A16 1.99093 -0.00011 0.00000 -0.00009 -0.00009 1.99084 A17 2.17300 0.00007 0.00000 -0.00028 -0.00028 2.17271 A18 2.11918 0.00004 0.00000 0.00041 0.00040 2.11958 A19 1.94299 0.00065 0.00000 -0.00175 -0.00175 1.94124 A20 1.91506 -0.00087 0.00000 -0.00010 -0.00010 1.91496 A21 1.93926 0.00043 0.00000 -0.00188 -0.00188 1.93738 A22 1.83788 -0.00024 0.00000 0.00165 0.00165 1.83953 A23 1.90602 -0.00006 0.00000 0.00183 0.00183 1.90785 A24 1.92004 0.00005 0.00000 0.00046 0.00045 1.92049 A25 1.92400 -0.00013 0.00000 0.00390 0.00390 1.92790 A26 1.94357 0.00052 0.00000 -0.00037 -0.00037 1.94320 A27 1.91134 -0.00049 0.00000 -0.00133 -0.00133 1.91001 A28 1.83641 -0.00066 0.00000 -0.00044 -0.00044 1.83596 A29 1.93497 0.00076 0.00000 -0.00145 -0.00145 1.93352 A30 1.91276 0.00001 0.00000 -0.00029 -0.00029 1.91246 A31 2.07547 -0.00016 0.00000 0.00065 0.00065 2.07612 A32 2.06447 0.00075 0.00000 -0.00061 -0.00063 2.06384 A33 2.14209 -0.00058 0.00000 0.00038 0.00036 2.14245 A34 2.02038 0.00001 0.00000 0.00028 0.00028 2.02066 A35 2.32207 0.00006 0.00000 -0.00039 -0.00040 2.32167 A36 1.94071 -0.00006 0.00000 0.00014 0.00014 1.94085 A37 2.14097 -0.00018 0.00000 0.00009 0.00009 2.14106 A38 2.07286 0.00021 0.00000 0.00057 0.00057 2.07343 A39 2.06834 -0.00003 0.00000 -0.00086 -0.00087 2.06747 A40 2.21709 -0.00033 0.00000 -0.00093 -0.00094 2.21615 A41 1.83550 0.00014 0.00000 -0.00042 -0.00041 1.83508 A42 2.23060 0.00019 0.00000 0.00135 0.00134 2.23194 A43 1.98279 -0.00050 0.00000 -0.00326 -0.00325 1.97954 A44 1.91240 0.00096 0.00000 0.00094 0.00094 1.91333 A45 1.91646 -0.00022 0.00000 0.00139 0.00139 1.91784 A46 1.82973 -0.00031 0.00000 -0.00070 -0.00071 1.82902 A47 1.89393 0.00010 0.00000 0.00103 0.00103 1.89496 A48 1.92687 -0.00004 0.00000 0.00057 0.00057 1.92743 A49 2.04790 -0.00082 0.00000 -0.00433 -0.00432 2.04358 A50 1.90017 0.00054 0.00000 0.00254 0.00254 1.90270 A51 1.89440 0.00001 0.00000 0.00112 0.00111 1.89551 A52 1.83508 0.00019 0.00000 -0.00174 -0.00175 1.83333 A53 1.89623 0.00064 0.00000 0.00090 0.00090 1.89714 A54 1.88386 -0.00057 0.00000 0.00191 0.00191 1.88577 A55 1.76559 0.00038 0.00000 0.00122 0.00121 1.76680 A56 1.91324 -0.00010 0.00000 0.00079 0.00080 1.91403 A57 1.92786 -0.00015 0.00000 -0.00140 -0.00140 1.92646 A58 1.96865 -0.00032 0.00000 -0.00093 -0.00093 1.96773 A59 1.93869 0.00007 0.00000 -0.00019 -0.00018 1.93850 A60 1.94239 0.00013 0.00000 0.00051 0.00051 1.94290 A61 1.79814 -0.00041 0.00000 -0.00045 -0.00046 1.79768 A62 1.99308 0.00030 0.00000 0.00373 0.00373 1.99681 A63 1.96725 0.00001 0.00000 -0.00291 -0.00291 1.96434 A64 1.91955 0.00008 0.00000 0.00049 0.00049 1.92004 A65 1.92226 0.00028 0.00000 -0.00137 -0.00137 1.92089 A66 1.86356 -0.00025 0.00000 0.00038 0.00039 1.86395 A67 1.80005 0.00005 0.00000 0.00101 0.00099 1.80104 A68 1.90831 -0.00028 0.00000 -0.00024 -0.00023 1.90808 A69 1.97720 0.00018 0.00000 -0.00009 -0.00009 1.97711 A70 1.86803 0.00020 0.00000 0.00073 0.00073 1.86877 A71 1.95106 -0.00009 0.00000 0.00007 0.00008 1.95113 A72 1.95055 -0.00005 0.00000 -0.00125 -0.00126 1.94929 A73 1.75738 0.00036 0.00000 0.00057 0.00055 1.75793 A74 1.98058 -0.00033 0.00000 -0.00088 -0.00090 1.97968 A75 1.91510 0.00009 0.00000 0.00101 0.00100 1.91610 A76 1.99951 -0.00018 0.00000 -0.00813 -0.00813 1.99138 A77 1.88768 0.00000 0.00000 0.00407 0.00407 1.89175 A78 1.91631 0.00008 0.00000 0.00346 0.00347 1.91978 A79 2.01390 0.00007 0.00000 0.00188 0.00189 2.01579 A80 1.85837 0.00005 0.00000 -0.00006 -0.00008 1.85829 A81 1.91106 -0.00014 0.00000 -0.00135 -0.00135 1.90971 A82 1.90535 0.00003 0.00000 -0.00101 -0.00100 1.90435 A83 1.84746 -0.00009 0.00000 0.00110 0.00110 1.84856 A84 1.92815 0.00009 0.00000 -0.00066 -0.00066 1.92749 A85 2.01306 0.00134 0.00000 0.00276 0.00276 2.01582 A86 1.80925 -0.00027 0.00000 0.00032 0.00032 1.80957 A87 1.94899 -0.00037 0.00000 -0.00124 -0.00125 1.94774 A88 1.88615 -0.00050 0.00000 -0.00006 -0.00006 1.88609 A89 1.86236 -0.00065 0.00000 -0.00011 -0.00011 1.86225 A90 1.94437 0.00048 0.00000 -0.00178 -0.00178 1.94259 A91 2.02777 -0.00067 0.00000 0.00187 0.00187 2.02963 A92 2.08176 0.00015 0.00000 -0.00247 -0.00248 2.07928 A93 2.17314 0.00053 0.00000 0.00079 0.00078 2.17392 A94 2.01739 0.00007 0.00000 0.00039 0.00039 2.01778 A95 2.04239 -0.00010 0.00000 0.00008 0.00008 2.04246 A96 2.02538 0.00008 0.00000 0.00014 0.00014 2.02551 A97 2.00410 0.00006 0.00000 0.00967 0.00935 2.01344 A98 2.12302 0.00005 0.00000 0.00613 0.00582 2.12884 A99 2.02589 0.00014 0.00000 0.00675 0.00639 2.03228 A100 2.07142 0.00006 0.00000 -0.00093 -0.00093 2.07048 A101 1.94546 0.00010 0.00000 0.00018 0.00018 1.94564 A102 1.81437 0.00013 0.00000 0.00013 0.00013 1.81450 A103 1.84321 -0.00011 0.00000 0.00022 0.00022 1.84342 A104 2.26021 0.00014 0.00000 -0.00139 -0.00141 2.25880 A105 2.17921 -0.00004 0.00000 0.00085 0.00083 2.18005 A106 2.12423 0.00037 0.00000 -0.00084 -0.00085 2.12338 A107 2.06636 0.00178 0.00000 0.00631 0.00625 2.07261 A108 2.09137 -0.00217 0.00000 -0.00621 -0.00626 2.08511 A109 1.90797 0.00004 0.00000 0.00091 0.00091 1.90888 A110 1.92559 -0.00031 0.00000 -0.00189 -0.00189 1.92370 A111 1.85873 -0.00000 0.00000 -0.00019 -0.00019 1.85854 A112 1.85035 0.00001 0.00000 0.00186 0.00186 1.85220 A113 1.96705 0.00019 0.00000 0.00089 0.00089 1.96794 A114 1.94574 0.00000 0.00000 0.00087 0.00087 1.94660 A115 1.92752 -0.00014 0.00000 -0.00051 -0.00054 1.92698 A116 1.81407 -0.00010 0.00000 -0.00082 -0.00083 1.81324 A117 2.11706 0.00277 0.00000 -0.00271 -0.00271 2.11435 A118 2.08531 0.00282 0.00000 0.00072 0.00072 2.08603 A119 2.29482 -0.00012 0.00000 0.00542 0.00542 2.30024 A120 1.95598 -0.00004 0.00000 -0.00137 -0.00137 1.95461 A121 1.86383 0.00062 0.00000 0.00159 0.00159 1.86542 A122 1.77668 0.00045 0.00000 0.00256 0.00255 1.77923 A123 2.06602 -0.00049 0.00000 -0.00328 -0.00328 2.06274 A124 2.06002 0.00010 0.00000 -0.00179 -0.00179 2.05823 A125 1.70363 -0.00051 0.00000 0.00371 0.00371 1.70734 A126 2.04954 -0.00015 0.00000 0.00172 0.00171 2.05125 A127 1.80202 0.00051 0.00000 -0.00179 -0.00178 1.80024 A128 1.73709 0.00005 0.00000 -0.00173 -0.00173 1.73536 A129 2.02979 0.00003 0.00000 -0.00148 -0.00148 2.02832 A130 2.03290 0.00029 0.00000 -0.00196 -0.00196 2.03094 A131 1.76574 -0.00078 0.00000 0.00569 0.00569 1.77143 D1 -0.04937 0.00029 0.00000 0.00035 0.00036 -0.04901 D2 3.11278 0.00047 0.00000 0.00475 0.00476 3.11754 D3 3.08744 -0.00008 0.00000 0.00036 0.00036 3.08780 D4 -0.03359 0.00010 0.00000 0.00476 0.00476 -0.02883 D5 -0.00620 -0.00020 0.00000 0.00173 0.00172 -0.00448 D6 -3.13874 -0.00040 0.00000 -0.00763 -0.00764 3.13680 D7 3.14006 0.00016 0.00000 0.00172 0.00172 -3.14141 D8 0.00752 -0.00004 0.00000 -0.00765 -0.00765 -0.00012 D9 0.06635 -0.00009 0.00000 -0.00144 -0.00144 0.06491 D10 -3.12541 0.00027 0.00000 0.00760 0.00760 -3.11781 D11 -3.09530 -0.00026 0.00000 -0.00573 -0.00573 -3.10103 D12 -0.00388 0.00010 0.00000 0.00331 0.00331 -0.00057 D13 0.04575 -0.00010 0.00000 -0.00279 -0.00278 0.04297 D14 3.13414 -0.00070 0.00000 -0.01923 -0.01928 3.11485 D15 -3.10420 0.00009 0.00000 0.00584 0.00587 -3.09834 D16 -0.01582 -0.00052 0.00000 -0.01060 -0.01064 -0.02645 D17 -0.02842 -0.00020 0.00000 0.00047 0.00046 -0.02796 D18 -3.11750 -0.00062 0.00000 -0.00896 -0.00897 -3.12647 D19 3.08454 0.00063 0.00000 0.01759 0.01758 3.10212 D20 -0.00454 0.00021 0.00000 0.00816 0.00815 0.00361 D21 -0.02806 0.00030 0.00000 0.00164 0.00165 -0.02642 D22 -3.11571 0.00079 0.00000 0.01794 0.01789 -3.09782 D23 3.13983 -0.00046 0.00000 -0.01410 -0.01408 3.12575 D24 0.05218 0.00004 0.00000 0.00221 0.00216 0.05435 D25 0.02094 -0.00012 0.00000 -0.00400 -0.00401 0.01694 D26 -3.13160 -0.00036 0.00000 -0.00359 -0.00359 -3.13519 D27 -0.00484 -0.00021 0.00000 0.00383 0.00383 -0.00102 D28 -3.13542 0.00003 0.00000 0.00342 0.00342 -3.13201 D29 0.00115 0.00000 0.00000 0.00115 0.00115 0.00229 D30 -3.12671 -0.00000 0.00000 -0.00182 -0.00183 -3.12853 D31 -0.00803 -0.00000 0.00000 -0.00137 -0.00137 -0.00940 D32 -3.11463 0.00003 0.00000 0.00857 0.00856 -3.10607 D33 3.12029 0.00000 0.00000 0.00150 0.00150 3.12179 D34 0.01370 0.00003 0.00000 0.01143 0.01143 0.02512 D35 -3.04316 0.00065 0.00000 0.00765 0.00764 -3.03551 D36 1.20030 0.00070 0.00000 0.00992 0.00992 1.21022 D37 -0.91883 0.00027 0.00000 0.00774 0.00774 -0.91109 D38 -1.01571 0.00021 0.00000 0.00858 0.00858 -1.00713 D39 -3.05543 0.00026 0.00000 0.01085 0.01086 -3.04458 D40 1.10862 -0.00017 0.00000 0.00867 0.00867 1.11729 D41 1.11146 -0.00003 0.00000 0.00784 0.00783 1.11929 D42 -0.92827 0.00001 0.00000 0.01011 0.01011 -0.91816 D43 -3.04740 -0.00041 0.00000 0.00793 0.00793 -3.03948 D44 -1.67238 -0.00131 0.00000 -0.03555 -0.03555 -1.70793 D45 2.53656 -0.00047 0.00000 -0.03550 -0.03549 2.50107 D46 0.47535 -0.00037 0.00000 -0.03783 -0.03784 0.43751 D47 -3.13552 -0.00099 0.00000 0.00066 0.00066 -3.13487 D48 1.06769 -0.00111 0.00000 0.00390 0.00391 1.07160 D49 -0.97877 -0.00073 0.00000 -0.00041 -0.00041 -0.97918 D50 1.11617 -0.00042 0.00000 -0.00099 -0.00099 1.11518 D51 -0.96380 -0.00054 0.00000 0.00226 0.00226 -0.96153 D52 -3.01026 -0.00016 0.00000 -0.00205 -0.00206 -3.01232 D53 -1.00214 -0.00045 0.00000 0.00051 0.00051 -1.00163 D54 -3.08211 -0.00057 0.00000 0.00376 0.00376 -3.07835 D55 1.15461 -0.00019 0.00000 -0.00056 -0.00056 1.15406 D56 1.31957 -0.00146 0.00000 -0.01123 -0.01123 1.30834 D57 -2.86626 -0.00129 0.00000 -0.00987 -0.00987 -2.87613 D58 -0.79981 -0.00126 0.00000 -0.01122 -0.01122 -0.81103 D59 2.73243 0.00020 0.00000 0.02385 0.02386 2.75629 D60 -0.44236 0.00041 0.00000 0.02968 0.02968 -0.41267 D61 -0.46137 0.00059 0.00000 0.03327 0.03327 -0.42810 D62 2.64703 0.00080 0.00000 0.03910 0.03909 2.68612 D63 3.11306 -0.00040 0.00000 -0.00471 -0.00472 3.10835 D64 0.02073 -0.00025 0.00000 0.00025 0.00025 0.02098 D65 -0.01969 -0.00044 0.00000 -0.01054 -0.01053 -0.03023 D66 -3.11203 -0.00029 0.00000 -0.00558 -0.00557 -3.11760 D67 -0.00512 -0.00011 0.00000 -0.00018 -0.00018 -0.00531 D68 3.13738 -0.00004 0.00000 -0.00486 -0.00486 3.13252 D69 3.12954 -0.00007 0.00000 0.00438 0.00438 3.13392 D70 -0.01114 -0.00001 0.00000 -0.00030 -0.00030 -0.01144 D71 3.13938 0.00004 0.00000 0.00514 0.00513 -3.13868 D72 0.00632 0.00000 0.00000 -0.00049 -0.00049 0.00583 D73 2.83087 0.00021 0.00000 0.00159 0.00159 2.83246 D74 0.34813 0.00010 0.00000 0.00067 0.00067 0.34880 D75 -0.35986 0.00006 0.00000 -0.00332 -0.00332 -0.36318 D76 -2.84260 -0.00004 0.00000 -0.00424 -0.00424 -2.84684 D77 -0.02790 0.00035 0.00000 0.00159 0.00159 -0.02631 D78 -3.12230 0.00050 0.00000 0.00631 0.00632 -3.11599 D79 -0.00300 0.00032 0.00000 -0.00162 -0.00162 -0.00461 D80 3.13748 0.00024 0.00000 0.00410 0.00411 3.14159 D81 0.01105 0.00001 0.00000 0.00093 0.00093 0.01199 D82 3.11973 -0.00002 0.00000 -0.00847 -0.00847 3.11126 D83 -3.12962 0.00007 0.00000 -0.00380 -0.00380 -3.13342 D84 -0.02094 0.00005 0.00000 -0.01320 -0.01321 -0.03415 D85 -2.73153 -0.00071 0.00000 0.00006 0.00006 -2.73147 D86 1.46924 -0.00049 0.00000 0.00015 0.00015 1.46939 D87 -0.67726 -0.00049 0.00000 -0.00010 -0.00010 -0.67736 D88 -0.64411 -0.00000 0.00000 -0.00106 -0.00105 -0.64517 D89 -2.72653 0.00021 0.00000 -0.00097 -0.00096 -2.72749 D90 1.41016 0.00021 0.00000 -0.00121 -0.00121 1.40895 D91 1.41484 -0.00017 0.00000 -0.00028 -0.00028 1.41456 D92 -0.66758 0.00005 0.00000 -0.00019 -0.00019 -0.66777 D93 -2.81408 0.00005 0.00000 -0.00043 -0.00044 -2.81451 D94 2.60692 -0.00027 0.00000 0.00493 0.00493 2.61184 D95 0.47301 -0.00002 0.00000 0.00871 0.00871 0.48172 D96 -1.56342 0.00006 0.00000 0.00762 0.00762 -1.55580 D97 -2.38402 -0.00020 0.00000 -0.00798 -0.00799 -2.39201 D98 1.81802 -0.00019 0.00000 -0.01022 -0.01022 1.80780 D99 -0.31266 -0.00010 0.00000 -0.01132 -0.01132 -0.32398 D100 -0.26978 0.00013 0.00000 -0.00876 -0.00876 -0.27853 D101 -2.35092 0.00014 0.00000 -0.01100 -0.01099 -2.36191 D102 1.80158 0.00023 0.00000 -0.01210 -0.01209 1.78949 D103 1.74334 -0.00014 0.00000 -0.00702 -0.00702 1.73632 D104 -0.33780 -0.00013 0.00000 -0.00925 -0.00926 -0.34706 D105 -2.46848 -0.00004 0.00000 -0.01035 -0.01035 -2.47884 D106 2.92568 -0.00040 0.00000 0.00174 0.00174 2.92742 D107 0.71731 0.00016 0.00000 0.00657 0.00657 0.72388 D108 -1.30435 -0.00041 0.00000 0.00552 0.00552 -1.29883 D109 0.57327 0.00002 0.00000 -0.00642 -0.00643 0.56684 D110 -1.40973 -0.00011 0.00000 -0.00764 -0.00765 -1.41737 D111 2.68549 0.00004 0.00000 -0.00574 -0.00575 2.67974 D112 2.61551 -0.00002 0.00000 -0.00520 -0.00521 2.61031 D113 0.63252 -0.00015 0.00000 -0.00643 -0.00643 0.62609 D114 -1.55545 -0.00001 0.00000 -0.00453 -0.00453 -1.55998 D115 -1.47310 -0.00004 0.00000 -0.00539 -0.00539 -1.47849 D116 2.82709 -0.00017 0.00000 -0.00661 -0.00661 2.82048 D117 0.63912 -0.00002 0.00000 -0.00471 -0.00471 0.63441 D118 -2.75407 0.00017 0.00000 0.01040 0.01039 -2.74368 D119 1.57637 -0.00005 0.00000 0.00895 0.00896 1.58533 D120 -0.61620 -0.00000 0.00000 0.00952 0.00952 -0.60668 D121 -0.22097 -0.00026 0.00000 0.00729 0.00729 -0.21368 D122 -2.36604 -0.00011 0.00000 0.01713 0.01714 -2.34890 D123 1.76634 -0.00005 0.00000 0.01249 0.01249 1.77883 D124 1.91048 -0.00010 0.00000 0.01166 0.01166 1.92214 D125 -0.23459 0.00005 0.00000 0.02151 0.02151 -0.21308 D126 -2.38540 0.00011 0.00000 0.01687 0.01687 -2.36853 D127 -2.32345 -0.00018 0.00000 0.01161 0.01161 -2.31184 D128 1.81467 -0.00003 0.00000 0.02145 0.02145 1.83612 D129 -0.33614 0.00003 0.00000 0.01681 0.01681 -0.31933 D130 0.24742 -0.00013 0.00000 0.04683 0.04683 0.29425 D131 -1.76379 0.00015 0.00000 0.04478 0.04479 -1.71900 D132 2.43398 -0.00009 0.00000 0.04593 0.04593 2.47991 D133 1.79919 0.00030 0.00000 0.01170 0.01170 1.81088 D134 -0.31773 0.00018 0.00000 0.01184 0.01184 -0.30590 D135 -2.40254 0.00012 0.00000 0.01339 0.01339 -2.38915 D136 -2.47190 0.00008 0.00000 0.01218 0.01218 -2.45972 D137 1.69436 -0.00003 0.00000 0.01232 0.01231 1.70668 D138 -0.39044 -0.00009 0.00000 0.01387 0.01387 -0.37657 D139 -0.33072 0.00009 0.00000 0.01115 0.01115 -0.31957 D140 -2.44764 -0.00002 0.00000 0.01129 0.01129 -2.43635 D141 1.75074 -0.00008 0.00000 0.01284 0.01285 1.76358 D142 -0.61765 0.00000 0.00000 0.00317 0.00316 -0.61449 D143 -2.55605 -0.00002 0.00000 0.00175 0.00176 -2.55429 D144 1.58564 -0.00001 0.00000 0.00196 0.00196 1.58759 D145 2.72180 0.00029 0.00000 -0.00222 -0.00222 2.71958 D146 0.66367 0.00038 0.00000 -0.00382 -0.00382 0.65986 D147 -1.43153 0.00015 0.00000 -0.00126 -0.00126 -1.43279 D148 -1.42954 0.00004 0.00000 -0.00706 -0.00705 -1.43659 D149 2.79552 0.00013 0.00000 -0.00865 -0.00865 2.78687 D150 0.70031 -0.00010 0.00000 -0.00610 -0.00609 0.69422 D151 0.71380 0.00003 0.00000 -0.00506 -0.00507 0.70874 D152 -1.34432 0.00011 0.00000 -0.00666 -0.00667 -1.35099 D153 2.84365 -0.00012 0.00000 -0.00411 -0.00411 2.83955 D154 0.17496 -0.00016 0.00000 -0.07247 -0.07247 0.10249 D155 -1.83028 -0.00028 0.00000 -0.06698 -0.06698 -1.89726 D156 2.32510 -0.00022 0.00000 -0.06918 -0.06918 2.25593 D157 -0.97148 -0.00027 0.00000 0.02419 0.02420 -0.94727 D158 2.21120 -0.00023 0.00000 0.03588 0.03589 2.24708 D159 1.11986 -0.00014 0.00000 0.02463 0.02462 1.14448 D160 -1.98065 -0.00011 0.00000 0.03631 0.03630 -1.94435 D161 -3.08768 -0.00007 0.00000 0.02394 0.02394 -3.06375 D162 0.09499 -0.00004 0.00000 0.03562 0.03562 0.13061 D163 -0.09336 -0.00017 0.00000 -0.01303 -0.01303 -0.10639 D164 -2.27819 -0.00030 0.00000 -0.01467 -0.01467 -2.29287 D165 1.98029 -0.00026 0.00000 -0.01504 -0.01504 1.96525 D166 0.77119 -0.00031 0.00000 -0.02595 -0.02595 0.74524 D167 -2.42257 -0.00082 0.00000 -0.04192 -0.04192 -2.46449 D168 2.78580 -0.00019 0.00000 -0.02396 -0.02396 2.76184 D169 -0.40797 -0.00071 0.00000 -0.03993 -0.03993 -0.44790 D170 -1.40450 -0.00025 0.00000 -0.02615 -0.02615 -1.43064 D171 1.68493 -0.00077 0.00000 -0.04212 -0.04212 1.64281 D172 -0.87606 -0.00009 0.00000 -0.00215 -0.00215 -0.87821 D173 -3.02037 -0.00126 0.00000 -0.00551 -0.00551 -3.02589 D174 1.22229 -0.00044 0.00000 -0.00434 -0.00434 1.21795 D175 -3.01268 0.00011 0.00000 -0.00043 -0.00050 -3.01318 D176 -0.41843 0.00063 0.00000 0.04510 0.04517 -0.37325 D177 0.16405 -0.00011 0.00000 -0.00653 -0.00661 0.15744 D178 2.75831 0.00041 0.00000 0.03899 0.03907 2.79737 D179 -3.12399 0.00030 0.00000 0.00999 0.00999 -3.11401 D180 0.87028 0.00048 0.00000 0.01407 0.01407 0.88435 D181 -0.90630 0.00071 0.00000 0.00872 0.00872 -0.89759 D182 -0.26081 -0.00014 0.00000 -0.00527 -0.00527 -0.26609 D183 -2.51963 -0.00052 0.00000 -0.00300 -0.00300 -2.52263 D184 1.94904 0.00017 0.00000 -0.00808 -0.00808 1.94096 D185 1.82427 -0.00005 0.00000 0.02965 0.02965 1.85392 D186 -0.40134 -0.00016 0.00000 0.03272 0.03272 -0.36863 D187 -2.62950 0.00039 0.00000 0.03402 0.03402 -2.59548 D188 2.15846 -0.00030 0.00000 0.01697 0.01697 2.17543 D189 -0.11238 -0.00055 0.00000 0.01726 0.01726 -0.09512 D190 -2.33229 -0.00034 0.00000 0.01631 0.01631 -2.31599 D191 -1.88298 -0.00029 0.00000 -0.01219 -0.01218 -1.89517 D192 0.26543 0.00007 0.00000 -0.01304 -0.01304 0.25239 D193 2.49774 -0.00090 0.00000 -0.01538 -0.01539 2.48235 D194 3.00893 -0.00050 0.00000 -0.00252 -0.00252 3.00641 D195 -1.05315 -0.00048 0.00000 -0.00281 -0.00280 -1.05595 D196 1.16473 -0.00087 0.00000 -0.00152 -0.00152 1.16321 Item Value Threshold Converged? Maximum Force 0.002823 0.002500 NO RMS Force 0.000447 0.001667 YES Maximum Displacement 0.150695 0.010000 NO RMS Displacement 0.049156 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H28N7O14P2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.282909 -4.142029 -0.044668 2 6 0 1.765317 -3.501835 1.096843 3 6 0 0.083814 -3.731312 -0.599297 4 6 0 -0.146172 -2.050851 1.052902 5 6 0 4.835162 -1.576033 1.379132 6 6 0 3.097177 0.525639 -2.015644 7 6 0 -0.086501 3.604711 -0.960049 8 6 0 -4.929837 -0.944059 0.670857 9 6 0 1.060616 -2.416157 1.629798 10 6 0 3.968876 -1.189534 -1.117310 11 6 0 4.518872 -2.434031 -0.747211 12 6 0 3.928574 -0.219083 -0.111119 13 6 0 1.303120 3.639850 -0.365075 14 6 0 -3.905042 -1.375814 -0.358967 15 6 0 2.388889 4.039238 -1.374053 16 6 0 -4.202528 -2.674680 -1.148422 17 6 0 3.647344 3.414075 -0.725809 18 6 0 -2.808539 -3.407375 -1.163243 19 6 0 3.095321 2.149858 -0.032174 20 6 0 -1.883286 -2.274557 -0.668131 21 6 0 1.628112 -1.723078 2.851997 22 7 0 4.592102 -3.492220 -1.606534 23 7 0 1.215256 -0.444474 3.065715 24 7 0 4.933651 -2.608074 0.521174 25 7 0 4.347972 -0.351780 1.151227 26 7 0 3.438981 -0.705017 -2.302337 27 7 0 3.368852 0.897855 -0.708085 28 7 0 -0.614865 -2.716882 -0.029486 29 8 0 2.462088 5.451899 -1.461763 30 8 0 -4.653561 -2.463236 -2.475683 31 8 0 4.122665 4.268748 0.289112 32 8 0 -2.463352 -3.919076 -2.416381 33 8 0 -1.027204 1.362250 1.698808 34 8 0 -5.519725 2.576646 1.494930 35 8 0 2.386114 -2.337422 3.585068 36 8 0 -1.560921 0.904816 -0.770147 37 8 0 -5.060550 1.580514 -0.894520 38 8 0 1.672804 2.328887 0.069254 39 8 0 -2.651724 -1.619245 0.301038 40 8 0 -1.091600 3.361775 0.063304 41 8 0 -4.515570 0.282315 1.312128 42 8 0 -3.169088 2.334366 0.790546 43 15 0 -1.677108 1.897444 0.314777 44 15 0 -4.636989 1.672333 0.515636 45 1 0 1.829356 -4.952535 -0.510342 46 1 0 2.689634 -3.811632 1.570835 47 1 0 -0.355026 -4.174776 -1.486836 48 1 0 -0.775007 -1.250408 1.417608 49 1 0 5.190458 -1.771104 2.387524 50 1 0 2.633054 1.210880 -2.712794 51 1 0 -0.331788 4.581815 -1.381146 52 1 0 -0.162940 2.833849 -1.732414 53 1 0 -5.014181 -1.674568 1.477833 54 1 0 -5.902602 -0.819283 0.186251 55 1 0 1.331377 4.344708 0.476463 56 1 0 -3.759128 -0.553844 -1.074713 57 1 0 2.184203 3.587898 -2.355393 58 1 0 -4.950858 -3.302222 -0.656590 59 1 0 4.434872 3.169693 -1.453026 60 1 0 -2.803094 -4.210430 -0.415589 61 1 0 3.540041 2.057238 0.961623 62 1 0 -1.605087 -1.593675 -1.484451 63 1 0 5.239325 -4.225543 -1.343787 64 1 0 4.531149 -3.286463 -2.595731 65 1 0 1.688628 0.044683 3.816001 66 1 0 0.838132 0.128993 2.320779 67 1 0 2.856207 5.701501 -2.312412 68 1 0 -4.452199 -1.555330 -2.758284 69 1 0 3.959156 5.180552 -0.017584 70 1 0 -3.156435 -3.609175 -3.037502 71 1 0 -1.119658 1.999538 2.429642 72 1 0 -6.115990 3.163586 0.998412 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0873264 0.0596863 0.0433455 724 basis functions, 1392 primitive gaussians, 724 cartesian basis functions 172 alpha electrons 172 beta electrons nuclear repulsion energy 6691.9923524485 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2936.12091326 A.U. after 12 cycles Convg = 0.4492D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003614120 RMS 0.000424033 Step number 51 out of a maximum of 413 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.45D-01 RLast= 2.47D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00224 0.00266 0.00362 0.00405 0.00502 Eigenvalues --- 0.00703 0.00757 0.00851 0.01129 0.01176 Eigenvalues --- 0.01278 0.01366 0.01486 0.01657 0.01766 Eigenvalues --- 0.01812 0.01949 0.02006 0.02033 0.02059 Eigenvalues --- 0.02080 0.02131 0.02217 0.02227 0.02307 Eigenvalues --- 0.02342 0.02397 0.02447 0.02503 0.02648 Eigenvalues --- 0.02685 0.02766 0.02994 0.03069 0.03163 Eigenvalues --- 0.03284 0.03525 0.03554 0.03700 0.03778 Eigenvalues --- 0.03900 0.04068 0.04189 0.04217 0.04480 Eigenvalues --- 0.04532 0.04713 0.04950 0.05033 0.05214 Eigenvalues --- 0.05311 0.05400 0.05432 0.05542 0.05718 Eigenvalues --- 0.05785 0.05829 0.05940 0.05971 0.06083 Eigenvalues --- 0.06177 0.06280 0.06419 0.07001 0.07103 Eigenvalues --- 0.07236 0.07934 0.08310 0.08447 0.08919 Eigenvalues --- 0.08992 0.09450 0.10250 0.11015 0.11674 Eigenvalues --- 0.11951 0.12097 0.13299 0.13728 0.14087 Eigenvalues --- 0.14347 0.14498 0.14930 0.15061 0.15671 Eigenvalues --- 0.15729 0.15888 0.15974 0.15988 0.15996 Eigenvalues --- 0.16007 0.16017 0.16049 0.16056 0.16065 Eigenvalues --- 0.16122 0.16168 0.16239 0.16325 0.16941 Eigenvalues --- 0.17211 0.17447 0.18191 0.18785 0.18963 Eigenvalues --- 0.19507 0.19737 0.19925 0.20327 0.20883 Eigenvalues --- 0.21176 0.22070 0.22336 0.22797 0.23520 Eigenvalues --- 0.23622 0.23731 0.23847 0.24242 0.24518 Eigenvalues --- 0.24892 0.24912 0.25046 0.25113 0.25359 Eigenvalues --- 0.25586 0.25619 0.25992 0.26279 0.27563 Eigenvalues --- 0.27780 0.27916 0.28953 0.29425 0.30677 Eigenvalues --- 0.30832 0.33783 0.33966 0.34029 0.34101 Eigenvalues --- 0.34196 0.34203 0.34234 0.34245 0.34310 Eigenvalues --- 0.34337 0.34468 0.34809 0.35374 0.35753 Eigenvalues --- 0.37411 0.38238 0.38919 0.39397 0.39593 Eigenvalues --- 0.40182 0.40686 0.40835 0.41473 0.41611 Eigenvalues --- 0.41689 0.42973 0.43598 0.43643 0.43721 Eigenvalues --- 0.43905 0.44027 0.44170 0.44543 0.44814 Eigenvalues --- 0.44996 0.45994 0.47448 0.49301 0.49361 Eigenvalues --- 0.50466 0.50851 0.51119 0.51185 0.51379 Eigenvalues --- 0.51748 0.51995 0.52302 0.53131 0.53641 Eigenvalues --- 0.55526 0.55988 0.56243 0.57408 0.60899 Eigenvalues --- 0.61037 0.61350 0.62944 0.63564 0.65494 Eigenvalues --- 0.67890 0.72914 0.76878 0.78618 0.81667 Eigenvalues --- 0.93981 0.94623 0.96207 0.97664 0.98893 Eigenvalues --- 1.00569 1.00864 1.39368 1.97785 7.62262 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 0.91253 0.05874 0.20501 -0.10713 -0.36640 DIIS coeff's: 0.22671 0.09687 -0.09621 0.01769 -0.04969 DIIS coeff's: 0.07980 0.01551 0.02171 -0.08977 0.05808 DIIS coeff's: -0.03248 0.03710 -0.02284 0.00050 0.01948 DIIS coeff's: -0.02565 0.02261 0.01783 Cosine: 0.086 > 0.000 Length: 13.060 GDIIS step was calculated using 23 of the last 23 vectors. Iteration 1 RMS(Cart)= 0.02397496 RMS(Int)= 0.00030487 Iteration 2 RMS(Cart)= 0.00030223 RMS(Int)= 0.00029369 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00029369 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63589 0.00040 0.00016 -0.00038 -0.00022 2.63567 R2 2.61448 -0.00012 -0.00032 0.00011 -0.00021 2.61426 R3 2.04613 0.00046 -0.00006 0.00060 0.00054 2.04667 R4 2.64517 0.00045 0.00038 0.00014 0.00053 2.64570 R5 2.04842 0.00050 0.00010 0.00027 0.00037 2.04879 R6 2.56468 -0.00035 -0.00034 -0.00032 -0.00067 2.56400 R7 2.05013 -0.00014 -0.00020 -0.00001 -0.00021 2.04992 R8 2.62025 0.00049 0.00020 0.00049 0.00069 2.62094 R9 2.55975 0.00055 0.00034 0.00055 0.00088 2.56063 R10 2.04331 0.00037 0.00014 0.00033 0.00047 2.04378 R11 2.54300 -0.00033 0.00010 -0.00024 -0.00015 2.54285 R12 2.52693 0.00050 0.00009 0.00012 0.00021 2.52714 R13 2.05376 -0.00024 -0.00003 -0.00018 -0.00021 2.05355 R14 2.47369 -0.00010 0.00012 -0.00024 -0.00011 2.47358 R15 2.61989 0.00036 -0.00021 0.00069 0.00049 2.62037 R16 2.04491 -0.00011 -0.00006 -0.00001 -0.00007 2.04485 R17 2.85735 0.00064 0.00119 -0.00007 0.00112 2.85847 R18 2.74921 -0.00094 0.00042 -0.00074 -0.00032 2.74889 R19 2.06337 0.00020 -0.00009 0.00032 0.00023 2.06360 R20 2.06717 -0.00031 -0.00004 -0.00029 -0.00033 2.06684 R21 2.86414 -0.00018 0.00007 -0.00029 -0.00022 2.86392 R22 2.72988 0.00003 0.00040 0.00014 0.00053 2.73041 R23 2.06315 0.00000 -0.00006 0.00001 -0.00005 2.06310 R24 2.06723 -0.00000 0.00008 -0.00001 0.00007 2.06730 R25 2.86353 0.00062 0.00056 0.00003 0.00060 2.86413 R26 2.66461 -0.00022 -0.00013 -0.00017 -0.00031 2.66430 R27 2.64279 0.00004 0.00005 0.00004 0.00008 2.64287 R28 2.61837 0.00002 -0.00001 0.00006 0.00005 2.61842 R29 2.57971 0.00006 0.00009 0.00003 0.00012 2.57983 R30 2.54316 -0.00049 0.00021 -0.00015 0.00007 2.54323 R31 2.52618 -0.00010 0.00015 -0.00028 -0.00013 2.52604 R32 2.61658 0.00015 -0.00012 -0.00013 -0.00026 2.61632 R33 2.90086 0.00005 0.00018 0.00007 0.00022 2.90108 R34 2.70167 0.00021 -0.00018 0.00029 0.00009 2.70176 R35 2.07509 0.00010 0.00002 0.00004 0.00007 2.07516 R36 2.92681 0.00015 -0.00078 0.00002 -0.00063 2.92618 R37 2.71600 0.00000 -0.00025 0.00057 0.00035 2.71635 R38 2.07803 -0.00012 -0.00019 0.00009 -0.00010 2.07793 R39 2.92435 -0.00006 0.00016 -0.00018 -0.00004 2.92432 R40 2.67826 0.00013 0.00011 0.00028 0.00040 2.67866 R41 2.07752 -0.00004 -0.00002 -0.00010 -0.00012 2.07740 R42 2.97610 -0.00029 0.00051 -0.00105 -0.00049 2.97561 R43 2.67899 -0.00036 -0.00065 -0.00029 -0.00094 2.67805 R44 2.06638 -0.00006 0.00006 -0.00012 -0.00007 2.06632 R45 2.91784 -0.00008 0.00015 0.00010 0.00029 2.91813 R46 2.66342 0.00011 -0.00020 0.00027 0.00007 2.66349 R47 2.07764 -0.00015 0.00005 -0.00020 -0.00015 2.07749 R48 2.91809 -0.00017 -0.00067 0.00029 -0.00048 2.91761 R49 2.63977 -0.00014 0.00046 0.00019 0.00066 2.64042 R50 2.07346 0.00011 0.00022 0.00012 0.00034 2.07381 R51 2.73794 -0.00015 -0.00037 -0.00094 -0.00130 2.73664 R52 2.71615 0.00011 0.00021 0.00126 0.00151 2.71765 R53 2.06490 -0.00005 0.00000 -0.00009 -0.00009 2.06481 R54 2.81081 0.00008 -0.00007 0.00010 0.00004 2.81085 R55 2.64509 -0.00050 0.00080 -0.00014 0.00054 2.64563 R56 2.07644 -0.00011 -0.00034 -0.00009 -0.00043 2.07601 R57 2.57097 0.00099 -0.00067 0.00100 0.00033 2.57130 R58 2.30622 0.00005 0.00028 -0.00013 0.00015 2.30637 R59 1.91385 -0.00021 0.00002 -0.00005 -0.00003 1.91382 R60 1.91279 -0.00027 0.00001 -0.00008 -0.00007 1.91272 R61 1.91440 -0.00018 -0.00018 0.00009 -0.00010 1.91430 R62 1.91415 0.00056 -0.00019 0.00046 0.00028 1.91443 R63 1.83336 0.00003 0.00000 0.00000 0.00000 1.83336 R64 1.83674 -0.00019 -0.00007 -0.00009 -0.00016 1.83657 R65 1.84399 -0.00024 -0.00007 0.00001 -0.00006 1.84393 R66 1.85366 -0.00051 -0.00031 -0.00016 -0.00047 1.85320 R67 3.06133 -0.00103 -0.00036 0.00026 -0.00010 3.06123 R68 1.84072 -0.00003 -0.00002 -0.00016 -0.00018 1.84053 R69 3.02121 -0.00055 0.00003 -0.00069 -0.00066 3.02055 R70 1.83854 0.00001 -0.00007 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-0.28921 D101 -2.36191 -0.00056 -0.01356 -0.00210 -0.01574 -2.37765 D102 1.78949 0.00003 -0.01315 0.00166 -0.01151 1.77798 D103 1.73632 0.00005 -0.01230 0.00138 -0.01089 1.72542 D104 -0.34706 -0.00050 -0.01413 -0.00184 -0.01596 -0.36301 D105 -2.47884 0.00010 -0.01372 0.00191 -0.01173 -2.49057 D106 2.92742 0.00020 0.00783 -0.00131 0.00655 2.93397 D107 0.72388 0.00012 0.00795 -0.00113 0.00693 0.73081 D108 -1.29883 -0.00020 0.00818 -0.00081 0.00735 -1.29148 D109 0.56684 0.00006 -0.00229 0.00049 -0.00176 0.56508 D110 -1.41737 -0.00008 -0.00225 -0.00025 -0.00248 -1.41986 D111 2.67974 -0.00008 -0.00220 -0.00034 -0.00250 2.67724 D112 2.61031 0.00008 -0.00144 0.00060 -0.00083 2.60948 D113 0.62609 -0.00006 -0.00140 -0.00014 -0.00155 0.62454 D114 -1.55998 -0.00005 -0.00136 -0.00023 -0.00157 -1.56155 D115 -1.47849 0.00007 -0.00218 0.00076 -0.00142 -1.47991 D116 2.82048 -0.00007 -0.00213 0.00001 -0.00214 2.81834 D117 0.63441 -0.00006 -0.00209 -0.00008 -0.00216 0.63225 D118 -2.74368 0.00012 0.00174 0.00469 0.00646 -2.73722 D119 1.58533 -0.00013 0.00083 0.00462 0.00543 1.59076 D120 -0.60668 0.00003 0.00187 0.00431 0.00618 -0.60050 D121 -0.21368 0.00002 0.01037 -0.00051 0.00986 -0.20381 D122 -2.34890 -0.00001 0.01293 -0.00155 0.01137 -2.33753 D123 1.77883 0.00002 0.01220 -0.00142 0.01082 1.78965 D124 1.92214 0.00010 0.01127 0.00040 0.01169 1.93383 D125 -0.21308 0.00007 0.01383 -0.00064 0.01319 -0.19989 D126 -2.36853 0.00010 0.01310 -0.00051 0.01264 -2.35589 D127 -2.31184 -0.00007 0.01224 -0.00045 0.01173 -2.30011 D128 1.83612 -0.00010 0.01480 -0.00150 0.01323 1.84936 D129 -0.31933 -0.00007 0.01406 -0.00136 0.01268 -0.30664 D130 0.29425 -0.00003 0.00701 0.01263 0.01980 0.31405 D131 -1.71900 0.00011 0.00632 0.01101 0.01717 -1.70183 D132 2.47991 -0.00018 0.00590 0.01014 0.01603 2.49594 D133 1.81088 -0.00032 0.00350 0.00108 0.00460 1.81548 D134 -0.30590 -0.00004 0.00440 0.00122 0.00564 -0.30025 D135 -2.38915 -0.00010 0.00437 0.00164 0.00600 -2.38315 D136 -2.45972 -0.00025 0.00348 0.00187 0.00536 -2.45436 D137 1.70668 0.00003 0.00437 0.00201 0.00641 1.71309 D138 -0.37657 -0.00003 0.00434 0.00243 0.00677 -0.36981 D139 -0.31957 -0.00021 0.00380 0.00145 0.00524 -0.31432 D140 -2.43635 0.00007 0.00469 0.00158 0.00629 -2.43006 D141 1.76358 0.00001 0.00466 0.00201 0.00665 1.77023 D142 -0.61449 -0.00003 0.00132 0.00403 0.00542 -0.60908 D143 -2.55429 0.00004 0.00136 0.00370 0.00499 -2.54930 D144 1.58759 -0.00001 0.00100 0.00432 0.00532 1.59291 D145 2.71958 0.00014 -0.00410 0.00030 -0.00380 2.71578 D146 0.65986 0.00005 -0.00600 -0.00031 -0.00627 0.65359 D147 -1.43279 -0.00006 -0.00504 -0.00085 -0.00589 -1.43868 D148 -1.43659 0.00017 -0.00514 0.00092 -0.00424 -1.44084 D149 2.78687 0.00008 -0.00704 0.00031 -0.00671 2.78016 D150 0.69422 -0.00003 -0.00608 -0.00022 -0.00633 0.68789 D151 0.70874 0.00017 -0.00400 0.00040 -0.00362 0.70511 D152 -1.35099 0.00008 -0.00590 -0.00021 -0.00609 -1.35708 D153 2.83955 -0.00003 -0.00494 -0.00074 -0.00571 2.83384 D154 0.10249 0.00026 -0.02430 -0.00520 -0.02940 0.07309 D155 -1.89726 -0.00013 -0.02304 -0.00650 -0.02964 -1.92691 D156 2.25593 0.00004 -0.02459 -0.00536 -0.02995 2.22598 D157 -0.94727 -0.00003 0.00120 0.00189 0.00302 -0.94425 D158 2.24708 0.00013 0.00339 0.01286 0.01618 2.26327 D159 1.14448 -0.00008 0.00074 0.00223 0.00304 1.14752 D160 -1.94435 0.00009 0.00293 0.01321 0.01620 -1.92815 D161 -3.06375 -0.00009 0.00105 0.00168 0.00273 -3.06102 D162 0.13061 0.00007 0.00324 0.01265 0.01589 0.14650 D163 -0.10639 0.00007 -0.00492 -0.00261 -0.00754 -0.11393 D164 -2.29287 0.00030 -0.00523 -0.00303 -0.00825 -2.30112 D165 1.96525 0.00014 -0.00561 -0.00292 -0.00850 1.95675 D166 0.74524 -0.00018 -0.00381 -0.00281 -0.00663 0.73861 D167 -2.46449 -0.00034 -0.00319 -0.00503 -0.00823 -2.47273 D168 2.76184 -0.00004 -0.00187 -0.00311 -0.00497 2.75687 D169 -0.44790 -0.00021 -0.00126 -0.00534 -0.00658 -0.45447 D170 -1.43064 -0.00003 -0.00237 -0.00218 -0.00456 -1.43520 D171 1.64281 -0.00020 -0.00176 -0.00440 -0.00616 1.63664 D172 -0.87821 0.00012 -0.00114 0.00121 -0.00010 -0.87830 D173 -3.02589 -0.00065 -0.00271 0.00189 -0.00089 -3.02678 D174 1.21795 -0.00016 -0.00251 0.00158 -0.00100 1.21695 D175 -3.01318 0.00019 -0.00445 0.00379 0.00003 -3.01315 D176 -0.37325 0.00014 0.02198 0.00018 0.02147 -0.35178 D177 0.15744 -0.00001 -0.00659 0.00197 -0.00394 0.15350 D178 2.79737 -0.00007 0.01984 -0.00165 0.01750 2.81487 D179 -3.11401 0.00026 -0.00790 0.01945 0.01155 -3.10246 D180 0.88435 0.00112 -0.00716 0.02248 0.01536 0.89971 D181 -0.89759 0.00010 -0.00837 0.02119 0.01278 -0.88481 D182 -0.26609 0.00015 0.00890 -0.01000 -0.00109 -0.26718 D183 -2.52263 -0.00095 0.00773 -0.01003 -0.00230 -2.52493 D184 1.94096 0.00037 0.00880 -0.01182 -0.00303 1.93793 D185 1.85392 0.00023 0.02606 -0.00736 0.01862 1.87254 D186 -0.36863 0.00098 0.02745 -0.00481 0.02262 -0.34601 D187 -2.59548 0.00021 0.02654 -0.00772 0.01891 -2.57656 D188 2.17543 0.00048 -0.00304 0.00853 0.00548 2.18092 D189 -0.09512 0.00011 -0.00338 0.00836 0.00498 -0.09013 D190 -2.31599 0.00103 -0.00352 0.00904 0.00552 -2.31046 D191 -1.89517 0.00024 0.00405 -0.00540 -0.00139 -1.89655 D192 0.25239 0.00023 0.00485 -0.00607 -0.00124 0.25115 D193 2.48235 0.00095 0.00731 -0.00630 0.00106 2.48341 D194 3.00641 0.00016 -0.00192 0.00736 0.00544 3.01185 D195 -1.05595 0.00046 -0.00292 0.00776 0.00484 -1.05111 D196 1.16321 0.00040 -0.00276 0.00909 0.00633 1.16954 Item Value Threshold Converged? Maximum Force 0.003614 0.002500 NO RMS Force 0.000424 0.001667 YES Maximum Displacement 0.124567 0.010000 NO RMS Displacement 0.023876 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H28N7O14P2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.313664 -4.110707 -0.022379 2 6 0 1.785630 -3.467450 1.121631 3 6 0 0.113575 -3.709636 -0.581619 4 6 0 -0.137179 -2.031529 1.070768 5 6 0 4.821286 -1.583729 1.363634 6 6 0 3.098577 0.533208 -2.029416 7 6 0 -0.095694 3.604215 -0.942184 8 6 0 -4.932875 -0.961933 0.650417 9 6 0 1.067956 -2.390579 1.655872 10 6 0 3.956163 -1.189518 -1.132184 11 6 0 4.494576 -2.438993 -0.762439 12 6 0 3.922203 -0.219815 -0.124983 13 6 0 1.298327 3.637146 -0.355930 14 6 0 -3.894881 -1.388137 -0.368270 15 6 0 2.375903 4.045153 -1.370401 16 6 0 -4.174927 -2.690240 -1.158118 17 6 0 3.641090 3.420182 -0.735255 18 6 0 -2.771988 -3.405108 -1.171125 19 6 0 3.097594 2.151673 -0.042384 20 6 0 -1.862520 -2.266640 -0.660752 21 6 0 1.624287 -1.700404 2.885219 22 7 0 4.554077 -3.498992 -1.620695 23 7 0 1.194385 -0.429153 3.110009 24 7 0 4.911876 -2.615658 0.504792 25 7 0 4.337951 -0.357415 1.137971 26 7 0 3.430121 -0.700003 -2.316904 27 7 0 3.372505 0.902333 -0.721178 28 7 0 -0.595114 -2.701048 -0.014653 29 8 0 2.444651 5.458627 -1.451798 30 8 0 -4.632851 -2.483944 -2.483299 31 8 0 4.123982 4.271669 0.278825 32 8 0 -2.412513 -3.899540 -2.427560 33 8 0 -1.043736 1.346857 1.711166 34 8 0 -5.537071 2.559718 1.469980 35 8 0 2.392443 -2.309853 3.611910 36 8 0 -1.555840 0.899438 -0.763811 37 8 0 -5.050975 1.567488 -0.915662 38 8 0 1.673792 2.323357 0.064854 39 8 0 -2.646464 -1.623183 0.304346 40 8 0 -1.092859 3.350777 0.086131 41 8 0 -4.532181 0.266550 1.296891 42 8 0 -3.178636 2.319369 0.790292 43 15 0 -1.683636 1.886999 0.324459 44 15 0 -4.643961 1.656688 0.499518 45 1 0 1.870401 -4.915077 -0.487168 46 1 0 2.712883 -3.766808 1.597045 47 1 0 -0.317215 -4.156066 -1.471475 48 1 0 -0.773024 -1.234703 1.431957 49 1 0 5.177107 -1.781079 2.371276 50 1 0 2.640529 1.222884 -2.726157 51 1 0 -0.346288 4.583984 -1.354182 52 1 0 -0.175879 2.838905 -1.719425 53 1 0 -5.020966 -1.692895 1.456546 54 1 0 -5.901658 -0.842259 0.156553 55 1 0 1.331526 4.336780 0.489821 56 1 0 -3.747246 -0.566487 -1.083951 57 1 0 2.165370 3.598216 -2.352446 58 1 0 -4.915454 -3.326455 -0.665700 59 1 0 4.422568 3.180140 -1.470282 60 1 0 -2.762034 -4.215216 -0.430898 61 1 0 3.546594 2.060045 0.949528 62 1 0 -1.583372 -1.579294 -1.471001 63 1 0 5.192419 -4.239813 -1.357314 64 1 0 4.495512 -3.293565 -2.610068 65 1 0 1.659460 0.060452 3.865106 66 1 0 0.793372 0.142928 2.376369 67 1 0 2.826768 5.713615 -2.306317 68 1 0 -4.429983 -1.578225 -2.771492 69 1 0 3.951528 5.184065 -0.021034 70 1 0 -3.119608 -3.615150 -3.044691 71 1 0 -1.152007 1.974924 2.447659 72 1 0 -6.126513 3.148792 0.967950 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0873990 0.0597672 0.0435075 724 basis functions, 1392 primitive gaussians, 724 cartesian basis functions 172 alpha electrons 172 beta electrons nuclear repulsion energy 6695.8094409193 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2936.12099768 A.U. after 11 cycles Convg = 0.8827D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004838293 RMS 0.000520341 Step number 52 out of a maximum of 413 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.26D+00 RLast= 1.17D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00214 0.00241 0.00369 0.00409 0.00479 Eigenvalues --- 0.00701 0.00756 0.00799 0.01084 0.01199 Eigenvalues --- 0.01280 0.01376 0.01495 0.01648 0.01684 Eigenvalues --- 0.01804 0.01948 0.02000 0.02011 0.02057 Eigenvalues --- 0.02071 0.02149 0.02202 0.02217 0.02306 Eigenvalues --- 0.02316 0.02353 0.02414 0.02507 0.02655 Eigenvalues --- 0.02681 0.02721 0.02957 0.03063 0.03162 Eigenvalues --- 0.03289 0.03473 0.03541 0.03661 0.03767 Eigenvalues --- 0.03873 0.04040 0.04199 0.04275 0.04469 Eigenvalues --- 0.04524 0.04713 0.04900 0.05028 0.05209 Eigenvalues --- 0.05294 0.05395 0.05446 0.05556 0.05585 Eigenvalues --- 0.05779 0.05806 0.05879 0.05976 0.06129 Eigenvalues --- 0.06207 0.06272 0.06406 0.06835 0.07047 Eigenvalues --- 0.07192 0.07934 0.08342 0.08443 0.08970 Eigenvalues --- 0.09055 0.09561 0.10177 0.11074 0.11705 Eigenvalues --- 0.11970 0.12221 0.13479 0.13760 0.14122 Eigenvalues --- 0.14253 0.14518 0.14929 0.15089 0.15646 Eigenvalues --- 0.15753 0.15909 0.15969 0.15986 0.15993 Eigenvalues --- 0.16008 0.16018 0.16030 0.16052 0.16069 Eigenvalues --- 0.16104 0.16169 0.16233 0.16247 0.16962 Eigenvalues --- 0.17098 0.17347 0.18154 0.18739 0.18990 Eigenvalues --- 0.19492 0.19561 0.19790 0.20347 0.20875 Eigenvalues --- 0.21304 0.22055 0.22388 0.22668 0.23499 Eigenvalues --- 0.23599 0.23730 0.23840 0.24219 0.24476 Eigenvalues --- 0.24878 0.24936 0.25043 0.25079 0.25302 Eigenvalues --- 0.25548 0.25621 0.26093 0.26590 0.27589 Eigenvalues --- 0.27782 0.27955 0.28708 0.29084 0.30542 Eigenvalues --- 0.31225 0.33774 0.33963 0.34030 0.34092 Eigenvalues --- 0.34190 0.34209 0.34234 0.34239 0.34286 Eigenvalues --- 0.34338 0.34468 0.34854 0.35407 0.35743 Eigenvalues --- 0.37251 0.38263 0.38902 0.39364 0.39647 Eigenvalues --- 0.40164 0.40733 0.40800 0.41425 0.41645 Eigenvalues --- 0.41899 0.43035 0.43588 0.43682 0.43756 Eigenvalues --- 0.43958 0.43968 0.44181 0.44553 0.44818 Eigenvalues --- 0.45029 0.45625 0.47493 0.49297 0.49443 Eigenvalues --- 0.50446 0.50876 0.51113 0.51178 0.51364 Eigenvalues --- 0.51653 0.52031 0.52310 0.53086 0.53683 Eigenvalues --- 0.54842 0.55731 0.56264 0.56971 0.60896 Eigenvalues --- 0.61035 0.61327 0.62104 0.63520 0.65659 Eigenvalues --- 0.66345 0.73370 0.76878 0.78620 0.81840 Eigenvalues --- 0.92657 0.94001 0.96174 0.97972 0.98610 Eigenvalues --- 0.99425 1.00591 1.37137 1.98251 7.42971 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.58691 -0.37134 -0.10394 -0.60816 0.67267 DIIS coeff's: -0.52808 0.34659 -0.20149 0.12042 0.01751 DIIS coeff's: -0.07025 0.08373 0.04928 -0.05313 0.05763 DIIS coeff's: -0.00552 -0.03146 0.02455 -0.00415 -0.00051 DIIS coeff's: -0.03292 0.01858 0.01339 0.01971 Cosine: 0.067 > 0.000 Length: 11.456 GDIIS step was calculated using 24 of the last 24 vectors. Iteration 1 RMS(Cart)= 0.03006231 RMS(Int)= 0.00034649 Iteration 2 RMS(Cart)= 0.00036720 RMS(Int)= 0.00031824 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00031824 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63567 0.00026 -0.00033 0.00010 -0.00023 2.63544 R2 2.61426 -0.00033 0.00010 -0.00026 -0.00016 2.61411 R3 2.04667 0.00020 0.00025 0.00040 0.00065 2.04732 R4 2.64570 0.00030 0.00047 0.00050 0.00097 2.64667 R5 2.04879 0.00020 0.00012 0.00014 0.00026 2.04905 R6 2.56400 -0.00014 -0.00054 -0.00016 -0.00071 2.56330 R7 2.04992 -0.00010 -0.00034 -0.00014 -0.00048 2.04944 R8 2.62094 0.00020 0.00034 -0.00005 0.00029 2.62123 R9 2.56063 -0.00002 0.00095 0.00011 0.00106 2.56169 R10 2.04378 0.00015 0.00026 0.00042 0.00068 2.04445 R11 2.54285 -0.00018 -0.00041 -0.00024 -0.00065 2.54221 R12 2.52714 0.00024 0.00046 0.00017 0.00064 2.52778 R13 2.05355 -0.00016 -0.00034 -0.00016 -0.00051 2.05304 R14 2.47358 -0.00005 0.00002 -0.00017 -0.00015 2.47343 R15 2.62037 0.00022 0.00014 0.00042 0.00057 2.62094 R16 2.04485 -0.00007 -0.00009 -0.00010 -0.00019 2.04466 R17 2.85847 0.00049 0.00106 0.00030 0.00136 2.85983 R18 2.74889 -0.00055 0.00014 -0.00114 -0.00099 2.74789 R19 2.06360 0.00011 0.00010 0.00016 0.00026 2.06386 R20 2.06684 -0.00023 -0.00033 -0.00016 -0.00049 2.06635 R21 2.86392 -0.00023 -0.00014 -0.00023 -0.00037 2.86356 R22 2.73041 0.00041 0.00053 -0.00017 0.00036 2.73077 R23 2.06310 0.00002 -0.00002 0.00007 0.00006 2.06316 R24 2.06730 -0.00004 -0.00007 -0.00002 -0.00010 2.06720 R25 2.86413 0.00043 0.00039 0.00040 0.00079 2.86492 R26 2.66430 -0.00022 -0.00039 -0.00010 -0.00049 2.66381 R27 2.64287 -0.00003 0.00027 -0.00013 0.00013 2.64299 R28 2.61842 0.00006 0.00025 0.00006 0.00030 2.61872 R29 2.57983 0.00018 0.00104 0.00013 0.00117 2.58100 R30 2.54323 -0.00046 -0.00085 -0.00023 -0.00108 2.54215 R31 2.52604 -0.00012 -0.00012 -0.00034 -0.00046 2.52558 R32 2.61632 0.00001 0.00026 -0.00022 0.00004 2.61637 R33 2.90108 -0.00000 0.00014 0.00017 0.00025 2.90133 R34 2.70176 0.00045 -0.00006 -0.00010 -0.00019 2.70157 R35 2.07516 0.00010 0.00021 0.00007 0.00028 2.07545 R36 2.92618 0.00026 -0.00011 0.00006 0.00002 2.92620 R37 2.71635 0.00009 -0.00037 0.00038 0.00001 2.71636 R38 2.07793 -0.00006 0.00015 -0.00002 0.00014 2.07807 R39 2.92432 -0.00072 0.00019 -0.00082 -0.00065 2.92367 R40 2.67866 0.00004 0.00019 0.00026 0.00045 2.67910 R41 2.07740 -0.00002 -0.00023 0.00004 -0.00019 2.07721 R42 2.97561 -0.00069 -0.00072 -0.00076 -0.00143 2.97418 R43 2.67805 -0.00029 -0.00104 -0.00022 -0.00126 2.67679 R44 2.06632 -0.00006 -0.00001 -0.00007 -0.00009 2.06623 R45 2.91813 -0.00050 0.00079 0.00014 0.00098 2.91911 R46 2.66349 0.00006 0.00022 0.00008 0.00031 2.66380 R47 2.07749 -0.00009 -0.00020 -0.00005 -0.00025 2.07724 R48 2.91761 -0.00035 -0.00032 -0.00083 -0.00118 2.91642 R49 2.64042 -0.00012 0.00035 0.00066 0.00101 2.64143 R50 2.07381 0.00013 0.00033 0.00028 0.00061 2.07441 R51 2.73664 -0.00005 -0.00141 -0.00040 -0.00181 2.73483 R52 2.71765 0.00061 0.00132 0.00081 0.00217 2.71982 R53 2.06481 -0.00003 -0.00004 -0.00002 -0.00006 2.06475 R54 2.81085 -0.00016 -0.00019 0.00043 0.00024 2.81109 R55 2.64563 -0.00018 0.00009 -0.00001 -0.00002 2.64561 R56 2.07601 -0.00004 -0.00041 0.00001 -0.00039 2.07561 R57 2.57130 0.00031 -0.00023 0.00054 0.00031 2.57161 R58 2.30637 -0.00007 0.00032 -0.00014 0.00018 2.30655 R59 1.91382 -0.00016 0.00004 -0.00008 -0.00004 1.91379 R60 1.91272 -0.00021 -0.00008 -0.00009 -0.00017 1.91256 R61 1.91430 -0.00025 -0.00025 -0.00002 -0.00027 1.91403 R62 1.91443 0.00037 -0.00009 0.00044 0.00035 1.91477 R63 1.83336 -0.00001 -0.00012 0.00005 -0.00007 1.83329 R64 1.83657 -0.00006 -0.00010 -0.00002 -0.00012 1.83645 R65 1.84393 -0.00017 0.00000 -0.00009 -0.00009 1.84385 R66 1.85320 -0.00035 -0.00052 -0.00021 -0.00074 1.85246 R67 3.06123 -0.00049 -0.00115 0.00008 -0.00107 3.06016 R68 1.84053 0.00008 -0.00027 -0.00001 -0.00028 1.84025 R69 3.02055 -0.00038 -0.00062 -0.00033 -0.00095 3.01960 R70 1.83847 0.00005 -0.00019 0.00004 -0.00014 1.83832 R71 2.78755 -0.00016 0.00018 -0.00003 0.00014 2.78769 R72 2.78781 0.00034 0.00023 -0.00001 0.00022 2.78803 R73 3.01674 -0.00126 -0.00114 -0.00097 -0.00211 3.01463 R74 3.03581 -0.00046 -0.00045 -0.00073 -0.00119 3.03462 R75 3.06984 0.00041 -0.00096 -0.00129 -0.00225 3.06760 R76 3.08834 0.00100 0.00069 0.00128 0.00197 3.09031 A1 2.08451 -0.00004 0.00014 -0.00028 -0.00012 2.08440 A2 2.11833 -0.00025 -0.00085 -0.00063 -0.00146 2.11687 A3 2.08032 0.00029 0.00061 0.00092 0.00155 2.08187 A4 2.08779 0.00024 0.00081 0.00042 0.00122 2.08902 A5 2.11969 -0.00000 0.00016 -0.00052 -0.00037 2.11932 A6 2.07541 -0.00024 -0.00103 0.00009 -0.00095 2.07446 A7 2.09404 -0.00011 -0.00039 -0.00005 -0.00043 2.09361 A8 2.16133 0.00008 -0.00086 -0.00002 -0.00087 2.16046 A9 2.02782 0.00003 0.00121 0.00006 0.00128 2.02910 A10 2.09864 0.00001 -0.00004 -0.00015 -0.00016 2.09848 A11 2.16602 0.00011 0.00028 -0.00031 0.00002 2.16604 A12 2.01846 -0.00013 -0.00037 0.00048 0.00015 2.01861 A13 2.23936 -0.00025 -0.00083 0.00003 -0.00079 2.23857 A14 2.01585 0.00014 0.00034 0.00024 0.00059 2.01644 A15 2.02790 0.00011 0.00043 -0.00026 0.00018 2.02807 A16 1.99103 0.00003 0.00018 0.00003 0.00022 1.99125 A17 2.17277 0.00007 0.00020 0.00029 0.00048 2.17325 A18 2.11933 -0.00010 -0.00039 -0.00028 -0.00068 2.11866 A19 1.94074 0.00084 -0.00295 0.00020 -0.00273 1.93801 A20 1.91577 -0.00087 0.00067 -0.00067 -0.00003 1.91575 A21 1.93716 0.00050 0.00031 0.00003 0.00038 1.93754 A22 1.83974 -0.00063 0.00117 0.00023 0.00137 1.84112 A23 1.90730 0.00002 0.00025 -0.00004 0.00028 1.90759 A24 1.92077 0.00008 0.00052 0.00026 0.00078 1.92155 A25 1.92828 0.00274 0.00125 0.00038 0.00163 1.92991 A26 1.94260 -0.00120 -0.00138 -0.00005 -0.00143 1.94117 A27 1.91118 -0.00008 0.00112 0.00029 0.00142 1.91260 A28 1.83513 -0.00070 -0.00121 -0.00025 -0.00146 1.83367 A29 1.93324 -0.00108 0.00034 -0.00078 -0.00044 1.93281 A30 1.91254 0.00028 -0.00025 0.00038 0.00014 1.91267 A31 2.07551 -0.00042 -0.00076 -0.00044 -0.00117 2.07434 A32 2.06191 -0.00044 -0.00145 -0.00046 -0.00187 2.06004 A33 2.14509 0.00086 0.00222 0.00089 0.00315 2.14824 A34 2.02070 -0.00000 -0.00014 0.00012 -0.00004 2.02067 A35 2.32170 -0.00005 0.00003 0.00004 0.00010 2.32180 A36 1.94077 0.00005 0.00010 -0.00016 -0.00006 1.94071 A37 2.14109 -0.00027 -0.00045 -0.00016 -0.00059 2.14050 A38 2.07337 0.00005 0.00047 -0.00017 0.00029 2.07366 A39 2.06749 0.00022 -0.00016 0.00039 0.00024 2.06773 A40 2.21618 -0.00006 -0.00051 0.00008 -0.00042 2.21577 A41 1.83537 0.00002 -0.00012 0.00033 0.00025 1.83561 A42 2.23163 0.00004 0.00054 -0.00041 0.00018 2.23181 A43 1.97855 -0.00036 0.00018 -0.00047 -0.00030 1.97825 A44 1.91355 0.00067 -0.00084 0.00157 0.00069 1.91424 A45 1.91796 -0.00024 0.00045 -0.00104 -0.00058 1.91738 A46 1.82800 -0.00012 -0.00109 -0.00005 -0.00107 1.82693 A47 1.89483 -0.00007 -0.00034 0.00007 -0.00026 1.89457 A48 1.92927 0.00013 0.00161 -0.00003 0.00157 1.93084 A49 2.04370 -0.00095 -0.00018 -0.00090 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0.07309 0.00035 -0.03018 -0.00176 -0.03184 0.04125 D155 -1.92691 -0.00007 -0.02899 -0.00317 -0.03225 -1.95916 D156 2.22598 0.00011 -0.03067 -0.00145 -0.03212 2.19386 D157 -0.94425 -0.00033 -0.00265 -0.00549 -0.00821 -0.95246 D158 2.26327 -0.00057 0.00532 0.00215 0.00739 2.27065 D159 1.14752 -0.00037 -0.00378 -0.00443 -0.00813 1.13939 D160 -1.92815 -0.00060 0.00418 0.00320 0.00747 -1.92068 D161 -3.06102 0.00008 -0.00321 -0.00460 -0.00781 -3.06883 D162 0.14650 -0.00016 0.00475 0.00304 0.00779 0.15429 D163 -0.11393 -0.00017 -0.01359 -0.00153 -0.01514 -0.12907 D164 -2.30112 0.00081 -0.01310 -0.00244 -0.01553 -2.31665 D165 1.95675 0.00006 -0.01390 -0.00254 -0.01640 1.94035 D166 0.73861 -0.00036 -0.01462 -0.00140 -0.01607 0.72254 D167 -2.47273 -0.00022 -0.02007 -0.00119 -0.02129 -2.49402 D168 2.75687 -0.00058 -0.01193 -0.00214 -0.01402 2.74285 D169 -0.45447 -0.00044 -0.01737 -0.00192 -0.01924 -0.47371 D170 -1.43520 -0.00014 -0.01205 -0.00205 -0.01411 -1.44931 D171 1.63664 0.00001 -0.01749 -0.00183 -0.01933 1.61731 D172 -0.87830 0.00025 -0.00107 0.00037 -0.00086 -0.87916 D173 -3.02678 0.00077 -0.00344 0.00062 -0.00290 -3.02968 D174 1.21695 0.00024 -0.00257 0.00037 -0.00226 1.21469 D175 -3.01315 0.00014 -0.00175 0.00202 0.00099 -3.01215 D176 -0.35178 -0.00018 0.01963 -0.00013 0.01879 -0.33299 D177 0.15350 -0.00003 -0.00564 0.00365 -0.00127 0.15223 D178 2.81487 -0.00035 0.01574 0.00150 0.01652 2.83139 D179 -3.10246 0.00039 -0.00301 0.02044 0.01743 -3.08503 D180 0.89971 -0.00049 0.00062 0.02335 0.02402 0.92373 D181 -0.88481 0.00161 -0.00294 0.02245 0.01946 -0.86535 D182 -0.26718 0.00005 0.00685 -0.00859 -0.00173 -0.26891 D183 -2.52493 0.00069 0.00667 -0.00961 -0.00294 -2.52787 D184 1.93793 -0.00119 0.00348 -0.00941 -0.00594 1.93198 D185 1.87254 0.00075 0.02683 -0.00331 0.02346 1.89600 D186 -0.34601 -0.00003 0.02932 -0.00085 0.02846 -0.31755 D187 -2.57656 0.00025 0.02907 -0.00451 0.02465 -2.55191 D188 2.18092 -0.00085 -0.00539 0.00375 -0.00164 2.17928 D189 -0.09013 -0.00008 -0.00490 0.00270 -0.00219 -0.09233 D190 -2.31046 -0.00167 -0.00455 0.00296 -0.00160 -2.31206 D191 -1.89655 -0.00054 -0.00779 -0.00841 -0.01626 -1.91282 D192 0.25115 0.00030 -0.00684 -0.00903 -0.01589 0.23526 D193 2.48341 -0.00025 -0.00754 -0.00866 -0.01613 2.46729 D194 3.01185 0.00073 -0.00876 0.00657 -0.00219 3.00965 D195 -1.05111 -0.00022 -0.01141 0.00744 -0.00395 -1.05506 D196 1.16954 0.00178 -0.01032 0.00878 -0.00155 1.16799 Item Value Threshold Converged? Maximum Force 0.004838 0.002500 NO RMS Force 0.000520 0.001667 YES Maximum Displacement 0.137789 0.010000 NO RMS Displacement 0.029975 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H28N7O14P2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.291442 -4.118984 -0.039461 2 6 0 1.773013 -3.469177 1.096669 3 6 0 0.087833 -3.719522 -0.592040 4 6 0 -0.146634 -2.029263 1.051443 5 6 0 4.864814 -1.553752 1.385836 6 6 0 3.099449 0.503455 -2.022409 7 6 0 -0.099694 3.588907 -0.933914 8 6 0 -4.947950 -0.954335 0.641480 9 6 0 1.060095 -2.389468 1.632898 10 6 0 3.964005 -1.204652 -1.104140 11 6 0 4.502212 -2.448791 -0.717479 12 6 0 3.947068 -0.215608 -0.115393 13 6 0 1.303899 3.626584 -0.369335 14 6 0 -3.909402 -1.382232 -0.375645 15 6 0 2.364806 4.030659 -1.402968 16 6 0 -4.193768 -2.682332 -1.167268 17 6 0 3.642225 3.416106 -0.783156 18 6 0 -2.789915 -3.393339 -1.194115 19 6 0 3.114392 2.154421 -0.065015 20 6 0 -1.879852 -2.262617 -0.669673 21 6 0 1.628169 -1.697906 2.856596 22 7 0 4.537327 -3.528153 -1.553647 23 7 0 1.200350 -0.426540 3.085674 24 7 0 4.942885 -2.600532 0.544452 25 7 0 4.377541 -0.331614 1.144534 26 7 0 3.425414 -0.735288 -2.291561 27 7 0 3.391819 0.896643 -0.724898 28 7 0 -0.613182 -2.704902 -0.027194 29 8 0 2.427302 5.443864 -1.497193 30 8 0 -4.669977 -2.473325 -2.484843 31 8 0 4.142486 4.282260 0.210092 32 8 0 -2.429622 -3.865669 -2.459382 33 8 0 -1.039789 1.350428 1.752028 34 8 0 -5.531473 2.563887 1.491324 35 8 0 2.405530 -2.306075 3.574677 36 8 0 -1.545931 0.888852 -0.720626 37 8 0 -5.034683 1.599323 -0.903403 38 8 0 1.688925 2.315639 0.051336 39 8 0 -2.664555 -1.627147 0.300076 40 8 0 -1.077206 3.340220 0.113508 41 8 0 -4.542688 0.267624 1.297822 42 8 0 -3.170488 2.319989 0.822353 43 15 0 -1.676616 1.882802 0.361569 44 15 0 -4.638203 1.667089 0.516069 45 1 0 1.845972 -4.925577 -0.503839 46 1 0 2.706645 -3.763226 1.563138 47 1 0 -0.348424 -4.169735 -1.477004 48 1 0 -0.776734 -1.226041 1.409591 49 1 0 5.233578 -1.733078 2.391901 50 1 0 2.635069 1.181925 -2.725777 51 1 0 -0.357726 4.566192 -1.347582 52 1 0 -0.191826 2.818548 -1.704451 53 1 0 -5.042080 -1.689304 1.443312 54 1 0 -5.914911 -0.825859 0.146369 55 1 0 1.348978 4.331625 0.471558 56 1 0 -3.754737 -0.559723 -1.088961 57 1 0 2.141554 3.574337 -2.377748 58 1 0 -4.928766 -3.320496 -0.669219 59 1 0 4.410735 3.168017 -1.528908 60 1 0 -2.778658 -4.214609 -0.465827 61 1 0 3.572836 2.084178 0.924285 62 1 0 -1.598388 -1.568102 -1.472691 63 1 0 5.173854 -4.267854 -1.282901 64 1 0 4.471370 -3.341340 -2.546150 65 1 0 1.673616 0.063246 3.835351 66 1 0 0.776714 0.143609 2.363076 67 1 0 2.788384 5.693081 -2.362452 68 1 0 -4.453137 -1.573390 -2.780666 69 1 0 3.958185 5.189956 -0.096752 70 1 0 -3.151428 -3.598796 -3.066606 71 1 0 -1.161882 1.973637 2.490287 72 1 0 -6.111480 3.165206 0.992984 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0875855 0.0595823 0.0434257 724 basis functions, 1392 primitive gaussians, 724 cartesian basis functions 172 alpha electrons 172 beta electrons nuclear repulsion energy 6694.0427345126 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2936.12104633 A.U. after 13 cycles Convg = 0.1063D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003857972 RMS 0.000405090 Step number 53 out of a maximum of 413 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.71D+00 RLast= 1.54D-01 DXMaxT set to 4.62D-01 Eigenvalues --- 0.00180 0.00238 0.00358 0.00408 0.00489 Eigenvalues --- 0.00700 0.00740 0.00809 0.01052 0.01220 Eigenvalues --- 0.01287 0.01333 0.01497 0.01618 0.01697 Eigenvalues --- 0.01809 0.01948 0.02004 0.02019 0.02062 Eigenvalues --- 0.02068 0.02138 0.02197 0.02222 0.02282 Eigenvalues --- 0.02305 0.02351 0.02404 0.02493 0.02655 Eigenvalues --- 0.02675 0.02740 0.02930 0.03064 0.03171 Eigenvalues --- 0.03283 0.03442 0.03561 0.03626 0.03768 Eigenvalues --- 0.03864 0.04029 0.04206 0.04280 0.04470 Eigenvalues --- 0.04542 0.04698 0.04887 0.05029 0.05211 Eigenvalues --- 0.05266 0.05383 0.05427 0.05531 0.05606 Eigenvalues --- 0.05784 0.05792 0.05851 0.05973 0.06080 Eigenvalues --- 0.06199 0.06281 0.06398 0.06716 0.07029 Eigenvalues --- 0.07181 0.07936 0.08313 0.08490 0.08905 Eigenvalues --- 0.09069 0.09535 0.10238 0.11122 0.11707 Eigenvalues --- 0.11948 0.12212 0.13415 0.13795 0.14163 Eigenvalues --- 0.14226 0.14541 0.14933 0.15438 0.15451 Eigenvalues --- 0.15758 0.15888 0.15959 0.15984 0.15993 Eigenvalues --- 0.16004 0.16012 0.16021 0.16050 0.16068 Eigenvalues --- 0.16104 0.16185 0.16232 0.16356 0.16853 Eigenvalues --- 0.17272 0.17357 0.18190 0.18685 0.18957 Eigenvalues --- 0.19262 0.19555 0.19761 0.20505 0.20915 Eigenvalues --- 0.21226 0.22058 0.22348 0.22963 0.23355 Eigenvalues --- 0.23585 0.23728 0.23844 0.24037 0.24474 Eigenvalues --- 0.24855 0.24881 0.25036 0.25055 0.25284 Eigenvalues --- 0.25565 0.25652 0.26245 0.26368 0.27648 Eigenvalues --- 0.27831 0.27896 0.28613 0.29058 0.30524 Eigenvalues --- 0.31127 0.33797 0.33989 0.34036 0.34086 Eigenvalues --- 0.34186 0.34205 0.34230 0.34236 0.34286 Eigenvalues --- 0.34338 0.34493 0.34823 0.35411 0.35786 Eigenvalues --- 0.37312 0.38252 0.38913 0.39304 0.39650 Eigenvalues --- 0.40194 0.40770 0.40837 0.41397 0.41645 Eigenvalues --- 0.41855 0.43112 0.43582 0.43648 0.43761 Eigenvalues --- 0.43939 0.43982 0.44193 0.44524 0.44822 Eigenvalues --- 0.45042 0.45661 0.48654 0.49286 0.49730 Eigenvalues --- 0.50459 0.50853 0.51131 0.51183 0.51353 Eigenvalues --- 0.51635 0.52045 0.52417 0.53329 0.53709 Eigenvalues --- 0.55639 0.56050 0.56290 0.57273 0.60946 Eigenvalues --- 0.61090 0.61248 0.62268 0.63748 0.65626 Eigenvalues --- 0.66297 0.73889 0.76880 0.78621 0.82096 Eigenvalues --- 0.92396 0.93955 0.96162 0.97790 0.98580 Eigenvalues --- 0.99381 1.00619 1.35798 1.99134 7.72978 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 1.17968 0.21433 -0.56075 0.30281 -0.07370 DIIS coeff's: 0.19917 -0.46814 0.24769 -0.13046 0.02509 DIIS coeff's: 0.03015 -0.04303 -0.00994 0.00962 0.03507 DIIS coeff's: 0.05668 -0.02151 -0.00562 0.02330 -0.01044 Cosine: 0.038 > 0.000 Length: 11.019 GDIIS step was calculated using 20 of the last 25 vectors. Iteration 1 RMS(Cart)= 0.01289059 RMS(Int)= 0.00031130 Iteration 2 RMS(Cart)= 0.00019911 RMS(Int)= 0.00030225 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00030225 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63544 0.00022 -0.00020 0.00024 0.00004 2.63548 R2 2.61411 -0.00012 -0.00001 -0.00010 -0.00011 2.61400 R3 2.04732 -0.00009 0.00021 0.00005 0.00025 2.04757 R4 2.64667 -0.00006 0.00029 0.00018 0.00047 2.64714 R5 2.04905 0.00030 0.00005 0.00028 0.00033 2.04937 R6 2.56330 -0.00002 -0.00025 -0.00006 -0.00031 2.56299 R7 2.04944 0.00003 -0.00018 -0.00004 -0.00022 2.04922 R8 2.62123 0.00018 0.00050 -0.00022 0.00028 2.62151 R9 2.56169 -0.00018 0.00049 -0.00033 0.00016 2.56184 R10 2.04445 -0.00018 0.00023 0.00008 0.00031 2.04476 R11 2.54221 0.00008 0.00011 -0.00041 -0.00030 2.54191 R12 2.52778 0.00008 0.00014 0.00012 0.00026 2.52804 R13 2.05304 -0.00003 -0.00010 0.00008 -0.00002 2.05302 R14 2.47343 -0.00017 -0.00014 -0.00018 -0.00032 2.47311 R15 2.62094 0.00007 0.00045 0.00019 0.00064 2.62158 R16 2.04466 0.00001 -0.00003 -0.00003 -0.00006 2.04460 R17 2.85983 -0.00012 0.00036 0.00029 0.00065 2.86047 R18 2.74789 -0.00038 -0.00038 -0.00071 -0.00109 2.74680 R19 2.06386 0.00001 0.00007 0.00004 0.00011 2.06397 R20 2.06635 -0.00011 -0.00011 -0.00007 -0.00018 2.06618 R21 2.86356 -0.00029 -0.00019 -0.00002 -0.00021 2.86335 R22 2.73077 0.00003 0.00000 0.00006 0.00006 2.73084 R23 2.06316 -0.00000 0.00002 -0.00005 -0.00003 2.06313 R24 2.06720 -0.00001 -0.00005 0.00006 0.00001 2.06721 R25 2.86492 0.00042 0.00014 0.00054 0.00068 2.86560 R26 2.66381 -0.00024 -0.00034 0.00013 -0.00021 2.66361 R27 2.64299 0.00012 0.00009 -0.00014 -0.00005 2.64294 R28 2.61872 -0.00000 -0.00001 0.00014 0.00012 2.61884 R29 2.58100 0.00043 -0.00024 0.00013 -0.00011 2.58089 R30 2.54215 -0.00037 0.00017 -0.00034 -0.00017 2.54198 R31 2.52558 -0.00011 0.00005 -0.00014 -0.00009 2.52549 R32 2.61637 0.00019 -0.00005 0.00004 -0.00000 2.61636 R33 2.90133 -0.00010 0.00019 -0.00003 0.00011 2.90144 R34 2.70157 0.00004 -0.00009 -0.00059 -0.00070 2.70088 R35 2.07545 0.00003 0.00012 0.00008 0.00020 2.07565 R36 2.92620 0.00025 0.00010 0.00016 0.00030 2.92650 R37 2.71636 0.00009 -0.00002 0.00073 0.00072 2.71709 R38 2.07807 -0.00001 0.00009 -0.00011 -0.00002 2.07805 R39 2.92367 -0.00026 0.00004 0.00014 0.00017 2.92384 R40 2.67910 -0.00001 0.00003 0.00022 0.00025 2.67935 R41 2.07721 0.00004 -0.00013 0.00002 -0.00010 2.07711 R42 2.97418 -0.00014 -0.00087 -0.00057 -0.00142 2.97275 R43 2.67679 -0.00003 -0.00054 -0.00032 -0.00086 2.67593 R44 2.06623 -0.00008 -0.00001 -0.00008 -0.00009 2.06614 R45 2.91911 -0.00034 0.00014 0.00011 0.00029 2.91940 R46 2.66380 -0.00007 -0.00002 -0.00008 -0.00010 2.66370 R47 2.07724 -0.00001 -0.00008 -0.00001 -0.00008 2.07716 R48 2.91642 -0.00019 -0.00024 -0.00057 -0.00083 2.91559 R49 2.64143 -0.00026 0.00036 -0.00006 0.00029 2.64173 R50 2.07441 0.00007 0.00014 0.00006 0.00020 2.07461 R51 2.73483 0.00026 -0.00084 -0.00023 -0.00107 2.73376 R52 2.71982 -0.00000 0.00105 -0.00019 0.00089 2.72071 R53 2.06475 0.00002 -0.00008 0.00004 -0.00004 2.06471 R54 2.81109 0.00001 0.00001 0.00035 0.00037 2.81145 R55 2.64561 -0.00012 0.00017 0.00038 0.00050 2.64612 R56 2.07561 0.00005 -0.00033 0.00007 -0.00027 2.07535 R57 2.57161 -0.00040 0.00030 -0.00009 0.00021 2.57182 R58 2.30655 -0.00016 0.00005 -0.00022 -0.00017 2.30638 R59 1.91379 -0.00002 -0.00009 -0.00005 -0.00013 1.91365 R60 1.91256 -0.00003 -0.00010 -0.00004 -0.00014 1.91242 R61 1.91403 -0.00020 -0.00012 -0.00001 -0.00013 1.91390 R62 1.91477 0.00009 -0.00000 0.00026 0.00026 1.91503 R63 1.83329 -0.00001 -0.00008 -0.00001 -0.00009 1.83320 R64 1.83645 0.00009 0.00006 0.00002 0.00009 1.83654 R65 1.84385 -0.00011 -0.00003 -0.00005 -0.00008 1.84377 R66 1.85246 -0.00017 -0.00011 -0.00061 -0.00072 1.85174 R67 3.06016 -0.00030 0.00027 0.00006 0.00033 3.06049 R68 1.84025 0.00021 -0.00009 0.00005 -0.00004 1.84021 R69 3.01960 -0.00002 -0.00069 -0.00009 -0.00078 3.01883 R70 1.83832 0.00013 -0.00005 0.00012 0.00007 1.83839 R71 2.78769 -0.00018 -0.00006 0.00008 0.00002 2.78770 R72 2.78803 0.00013 -0.00001 -0.00010 -0.00011 2.78792 R73 3.01463 -0.00092 -0.00072 -0.00083 -0.00155 3.01307 R74 3.03462 -0.00056 -0.00037 -0.00085 -0.00122 3.03340 R75 3.06760 0.00077 -0.00139 -0.00087 -0.00225 3.06534 R76 3.09031 0.00061 0.00087 0.00123 0.00210 3.09241 A1 2.08440 -0.00002 0.00005 -0.00039 -0.00032 2.08407 A2 2.11687 -0.00015 -0.00010 -0.00032 -0.00041 2.11646 A3 2.08187 0.00017 0.00000 0.00071 0.00072 2.08259 A4 2.08902 0.00009 0.00045 0.00014 0.00058 2.08960 A5 2.11932 0.00016 0.00009 0.00014 0.00024 2.11956 A6 2.07446 -0.00025 -0.00058 -0.00026 -0.00083 2.07363 A7 2.09361 -0.00002 -0.00014 0.00023 0.00010 2.09371 A8 2.16046 0.00011 -0.00064 0.00033 -0.00030 2.16016 A9 2.02910 -0.00009 0.00074 -0.00055 0.00020 2.02929 A10 2.09848 0.00016 -0.00005 0.00005 -0.00000 2.09848 A11 2.16604 0.00021 -0.00021 0.00048 0.00030 2.16634 A12 2.01861 -0.00036 0.00013 -0.00046 -0.00029 2.01832 A13 2.23857 -0.00008 -0.00040 0.00034 -0.00004 2.23854 A14 2.01644 0.00002 0.00015 -0.00004 0.00012 2.01656 A15 2.02807 0.00006 0.00020 -0.00029 -0.00008 2.02799 A16 1.99125 0.00010 0.00009 -0.00011 -0.00000 1.99125 A17 2.17325 0.00000 0.00008 0.00018 0.00025 2.17350 A18 2.11866 -0.00010 -0.00016 -0.00006 -0.00023 2.11842 A19 1.93801 0.00032 -0.00024 0.00083 0.00059 1.93860 A20 1.91575 -0.00016 -0.00051 -0.00059 -0.00113 1.91462 A21 1.93754 0.00001 0.00054 -0.00017 0.00039 1.93792 A22 1.84112 -0.00054 -0.00007 0.00039 0.00032 1.84144 A23 1.90759 0.00032 0.00005 -0.00019 -0.00009 1.90749 A24 1.92155 0.00004 0.00014 -0.00024 -0.00009 1.92146 A25 1.92991 0.00128 0.00130 0.00070 0.00201 1.93191 A26 1.94117 -0.00104 -0.00058 -0.00006 -0.00064 1.94053 A27 1.91260 0.00036 0.00032 -0.00051 -0.00018 1.91242 A28 1.83367 -0.00023 -0.00065 -0.00012 -0.00077 1.83290 A29 1.93281 -0.00056 -0.00049 0.00005 -0.00045 1.93236 A30 1.91267 0.00014 0.00004 -0.00004 -0.00000 1.91267 A31 2.07434 -0.00022 -0.00051 -0.00010 -0.00057 2.07377 A32 2.06004 -0.00069 -0.00121 -0.00046 -0.00161 2.05844 A33 2.14824 0.00092 0.00157 0.00059 0.00222 2.15046 A34 2.02067 0.00005 0.00016 0.00003 0.00020 2.02086 A35 2.32180 -0.00019 -0.00024 0.00007 -0.00018 2.32162 A36 1.94071 0.00014 0.00009 -0.00011 -0.00002 1.94070 A37 2.14050 -0.00017 -0.00006 -0.00017 -0.00023 2.14027 A38 2.07366 0.00001 0.00003 -0.00008 -0.00004 2.07362 A39 2.06773 0.00015 0.00005 0.00016 0.00021 2.06794 A40 2.21577 -0.00003 -0.00029 0.00007 -0.00021 2.21555 A41 1.83561 -0.00019 0.00002 0.00008 0.00012 1.83574 A42 2.23181 0.00022 0.00024 -0.00014 0.00009 2.23190 A43 1.97825 0.00026 -0.00071 0.00136 0.00063 1.97888 A44 1.91424 -0.00018 0.00061 0.00030 0.00087 1.91512 A45 1.91738 -0.00011 0.00015 -0.00111 -0.00095 1.91643 A46 1.82693 -0.00003 -0.00010 -0.00040 -0.00043 1.82650 A47 1.89457 -0.00025 -0.00030 -0.00018 -0.00048 1.89409 A48 1.93084 0.00033 0.00033 0.00007 0.00040 1.93124 A49 2.04246 -0.00033 -0.00099 -0.00038 -0.00145 2.04101 A50 1.90299 -0.00037 0.00021 0.00120 0.00139 1.90437 A51 1.89714 0.00042 0.00059 -0.00022 0.00040 1.89755 A52 1.82999 0.00014 -0.00044 -0.00061 -0.00092 1.82908 A53 1.89885 -0.00000 0.00030 0.00034 0.00063 1.89948 A54 1.88659 0.00015 0.00035 -0.00034 -0.00000 1.88658 A55 1.76836 -0.00002 0.00051 -0.00043 0.00016 1.76852 A56 1.91511 -0.00013 0.00000 0.00021 0.00018 1.91529 A57 1.92562 0.00011 -0.00011 0.00016 0.00004 1.92565 A58 1.96729 -0.00000 -0.00006 -0.00019 -0.00028 1.96701 A59 1.93699 0.00004 -0.00019 -0.00001 -0.00020 1.93679 A60 1.94317 -0.00000 -0.00011 0.00022 0.00012 1.94329 A61 1.79693 -0.00024 -0.00044 0.00008 -0.00013 1.79680 A62 1.99696 0.00017 0.00079 0.00033 0.00111 1.99806 A63 1.96125 0.00015 -0.00055 0.00024 -0.00038 1.96088 A64 1.92908 0.00034 0.00218 0.00011 0.00225 1.93133 A65 1.92165 -0.00008 -0.00018 0.00039 0.00019 1.92184 A66 1.85858 -0.00031 -0.00174 -0.00107 -0.00281 1.85576 A67 1.80139 -0.00003 0.00014 0.00012 0.00041 1.80180 A68 1.90840 0.00002 0.00020 -0.00007 0.00010 1.90850 A69 1.97698 0.00002 0.00006 0.00022 0.00024 1.97723 A70 1.87084 0.00009 0.00045 0.00048 0.00090 1.87173 A71 1.94976 -0.00008 -0.00053 -0.00022 -0.00081 1.94895 A72 1.94830 -0.00002 -0.00026 -0.00047 -0.00071 1.94759 A73 1.76115 0.00024 0.00012 0.00068 0.00098 1.76212 A74 1.98014 -0.00006 0.00012 -0.00115 -0.00101 1.97913 A75 1.91327 -0.00020 -0.00078 0.00018 -0.00061 1.91265 A76 1.98579 0.00001 -0.00108 0.00007 -0.00108 1.98470 A77 1.89299 -0.00015 0.00070 -0.00009 0.00057 1.89356 A78 1.92314 0.00013 0.00080 0.00035 0.00114 1.92428 A79 2.01792 -0.00148 -0.00046 0.00063 0.00010 2.01802 A80 1.85930 0.00012 0.00019 -0.00007 0.00028 1.85958 A81 1.90718 0.00031 -0.00000 -0.00005 -0.00008 1.90709 A82 1.90083 0.00085 -0.00006 0.00030 0.00017 1.90099 A83 1.85099 0.00042 0.00089 -0.00087 0.00005 1.85105 A84 1.92790 -0.00021 -0.00060 0.00008 -0.00056 1.92734 A85 2.01645 -0.00029 0.00010 0.00030 0.00035 2.01680 A86 1.81051 0.00009 0.00056 -0.00016 0.00047 1.81098 A87 1.94544 -0.00012 -0.00006 -0.00035 -0.00039 1.94505 A88 1.88921 -0.00010 0.00019 0.00084 0.00105 1.89026 A89 1.86039 0.00031 -0.00089 -0.00008 -0.00098 1.85941 A90 1.94232 0.00012 0.00016 -0.00056 -0.00042 1.94190 A91 2.03113 0.00067 0.00049 0.00024 0.00076 2.03189 A92 2.07856 -0.00020 -0.00045 0.00036 -0.00007 2.07849 A93 2.17328 -0.00047 -0.00009 -0.00058 -0.00064 2.17264 A94 2.01496 -0.00009 0.00017 -0.00057 -0.00037 2.01459 A95 2.04073 -0.00013 -0.00004 -0.00045 -0.00045 2.04027 A96 2.02411 0.00003 0.00024 -0.00025 0.00003 2.02414 A97 2.01471 -0.00052 -0.00222 -0.00155 -0.00047 2.01424 A98 2.13778 0.00053 -0.00182 0.00112 0.00254 2.14032 A99 2.03879 -0.00014 -0.00158 -0.00055 0.00150 2.04029 A100 2.07136 0.00010 0.00009 -0.00004 0.00006 2.07142 A101 1.94625 -0.00005 0.00033 -0.00031 0.00003 1.94628 A102 1.81434 -0.00006 -0.00007 0.00015 0.00008 1.81442 A103 1.84278 -0.00000 -0.00016 -0.00003 -0.00020 1.84257 A104 2.25563 -0.00062 -0.00094 -0.00004 -0.00104 2.25459 A105 2.18260 0.00064 0.00076 -0.00021 0.00049 2.18308 A106 2.12503 0.00002 0.00021 0.00006 0.00027 2.12530 A107 2.07443 -0.00025 0.00063 -0.00089 -0.00024 2.07419 A108 2.08120 0.00025 -0.00101 0.00091 -0.00008 2.08113 A109 1.90896 -0.00007 0.00000 0.00001 0.00002 1.90898 A110 1.92279 -0.00013 0.00020 -0.00101 -0.00082 1.92197 A111 1.85771 -0.00003 -0.00035 -0.00011 -0.00046 1.85725 A112 1.85347 0.00002 -0.00029 0.00082 0.00053 1.85400 A113 1.97278 0.00004 0.00076 -0.00010 0.00067 1.97345 A114 1.94718 -0.00003 0.00068 0.00027 0.00095 1.94813 A115 1.92375 -0.00021 -0.00102 -0.00042 -0.00117 1.92258 A116 1.81020 -0.00007 -0.00143 0.00005 -0.00126 1.80895 A117 2.11863 0.00386 0.00007 -0.00012 -0.00005 2.11858 A118 2.09340 0.00154 0.00229 0.00064 0.00294 2.09634 A119 2.29864 0.00084 -0.00022 -0.00050 -0.00072 2.29792 A120 1.95363 0.00013 -0.00057 0.00018 -0.00038 1.95326 A121 1.86095 -0.00036 -0.00039 0.00068 0.00034 1.86129 A122 1.77901 0.00001 -0.00127 -0.00188 -0.00320 1.77581 A123 2.05805 0.00089 -0.00038 -0.00107 -0.00145 2.05660 A124 2.06148 0.00025 0.00141 0.00099 0.00241 2.06389 A125 1.71517 -0.00118 0.00114 0.00105 0.00216 1.71733 A126 2.05191 0.00004 0.00073 0.00067 0.00140 2.05331 A127 1.79798 -0.00126 -0.00117 -0.00076 -0.00193 1.79605 A128 1.73488 -0.00032 0.00010 0.00023 0.00034 1.73522 A129 2.03122 0.00075 0.00102 0.00131 0.00233 2.03355 A130 2.02609 -0.00026 -0.00117 -0.00067 -0.00184 2.02426 A131 1.77560 0.00093 0.00030 -0.00114 -0.00084 1.77476 D1 -0.04260 0.00008 0.00128 0.00051 0.00181 -0.04079 D2 3.12908 0.00006 0.00274 -0.00056 0.00220 3.13128 D3 3.08937 -0.00002 -0.00022 -0.00001 -0.00023 3.08914 D4 -0.02214 -0.00003 0.00123 -0.00108 0.00016 -0.02198 D5 -0.00144 -0.00015 0.00014 -0.00126 -0.00112 -0.00256 D6 3.13373 -0.00000 -0.00080 -0.00057 -0.00137 3.13237 D7 -3.13360 -0.00005 0.00162 -0.00074 0.00088 -3.13272 D8 0.00157 0.00009 0.00068 -0.00005 0.00064 0.00221 D9 0.05015 0.00006 -0.00326 0.00143 -0.00186 0.04829 D10 -3.12641 0.00003 -0.00283 0.00221 -0.00054 -3.12694 D11 -3.12075 0.00008 -0.00466 0.00248 -0.00222 -3.12297 D12 -0.01412 0.00005 -0.00423 0.00325 -0.00090 -0.01502 D13 0.03881 0.00008 0.00047 0.00002 0.00048 0.03929 D14 3.10347 0.00024 -0.00153 0.00131 -0.00018 3.10329 D15 -3.09683 -0.00006 0.00135 -0.00062 0.00071 -3.09612 D16 -0.03217 0.00011 -0.00065 0.00066 0.00005 -0.03212 D17 -0.01410 -0.00013 0.00388 -0.00266 0.00123 -0.01288 D18 -3.11886 -0.00007 0.00329 -0.00346 -0.00009 -3.11894 D19 3.11585 -0.00026 -0.00182 0.00349 0.00165 3.11750 D20 0.01109 -0.00020 -0.00240 0.00270 0.00034 0.01143 D21 -0.03085 0.00007 -0.00252 0.00198 -0.00053 -0.03138 D22 -3.09522 -0.00008 -0.00068 0.00077 0.00014 -3.09508 D23 3.12143 0.00018 0.00277 -0.00368 -0.00092 3.12051 D24 0.05706 0.00003 0.00460 -0.00489 -0.00025 0.05681 D25 0.01433 -0.00018 -0.00020 -0.00149 -0.00169 0.01263 D26 3.14023 -0.00001 -0.00173 -0.00036 -0.00209 3.13814 D27 -0.01184 0.00023 -0.00292 0.00201 -0.00091 -0.01275 D28 -3.13766 0.00006 -0.00139 0.00087 -0.00052 -3.13817 D29 0.00404 0.00004 0.00004 0.00142 0.00146 0.00551 D30 -3.12942 -0.00017 -0.00069 -0.00085 -0.00154 -3.13096 D31 -0.01046 -0.00015 0.00002 -0.00194 -0.00192 -0.01238 D32 -3.08279 -0.00040 0.00655 0.00255 0.00907 -3.07372 D33 3.12328 0.00005 0.00072 0.00025 0.00099 3.12427 D34 0.05095 -0.00019 0.00725 0.00474 0.01198 0.06293 D35 -3.03657 0.00087 -0.00012 0.00415 0.00404 -3.03253 D36 1.21196 0.00087 0.00002 0.00362 0.00361 1.21558 D37 -0.91388 0.00065 -0.00088 0.00405 0.00317 -0.91071 D38 -1.00768 0.00030 -0.00068 0.00476 0.00409 -1.00358 D39 -3.04233 0.00030 -0.00054 0.00423 0.00367 -3.03866 D40 1.11502 0.00008 -0.00144 0.00466 0.00322 1.11824 D41 1.12071 0.00024 -0.00049 0.00394 0.00348 1.12418 D42 -0.91394 0.00024 -0.00035 0.00341 0.00305 -0.91089 D43 -3.03978 0.00002 -0.00125 0.00384 0.00261 -3.03718 D44 -1.72991 0.00010 -0.00102 0.00259 0.00159 -1.72831 D45 2.47892 0.00045 -0.00016 0.00263 0.00244 2.48136 D46 0.41339 0.00054 -0.00040 0.00280 0.00241 0.41580 D47 3.13924 -0.00019 0.00030 -0.00072 -0.00038 3.13886 D48 1.06743 0.00013 0.00137 -0.00059 0.00073 1.06816 D49 -0.98541 -0.00009 0.00045 -0.00073 -0.00027 -0.98568 D50 1.10893 -0.00006 0.00066 -0.00098 -0.00028 1.10865 D51 -0.96288 0.00026 0.00172 -0.00084 0.00083 -0.96205 D52 -3.01572 0.00004 0.00081 -0.00098 -0.00017 -3.01589 D53 -1.00856 0.00019 0.00076 -0.00054 0.00026 -1.00830 D54 -3.08037 0.00051 0.00182 -0.00041 0.00137 -3.07900 D55 1.14997 0.00030 0.00091 -0.00055 0.00037 1.15034 D56 1.30215 0.00172 -0.00464 -0.00247 -0.00711 1.29503 D57 -2.88503 0.00102 -0.00503 -0.00224 -0.00727 -2.89230 D58 -0.82136 0.00077 -0.00561 -0.00233 -0.00794 -0.82930 D59 2.76686 -0.00017 -0.00203 -0.00382 -0.00584 2.76102 D60 -0.39622 -0.00004 0.00018 -0.00324 -0.00306 -0.39928 D61 -0.41128 -0.00022 -0.00149 -0.00302 -0.00452 -0.41580 D62 2.70882 -0.00009 0.00072 -0.00245 -0.00174 2.70708 D63 3.09390 0.00020 -0.00193 -0.00048 -0.00241 3.09149 D64 0.00778 0.00020 -0.00259 0.00147 -0.00112 0.00666 D65 -0.04290 0.00010 -0.00324 -0.00004 -0.00328 -0.04618 D66 -3.12903 0.00010 -0.00390 0.00191 -0.00198 -3.13101 D67 -0.00657 -0.00014 -0.00084 -0.00088 -0.00174 -0.00830 D68 3.13510 -0.00026 -0.00092 -0.00042 -0.00135 3.13376 D69 3.13127 -0.00006 0.00018 -0.00123 -0.00106 3.13022 D70 -0.01025 -0.00018 0.00010 -0.00077 -0.00067 -0.01091 D71 3.14100 0.00019 0.00118 -0.00079 0.00038 3.14138 D72 0.00403 0.00009 -0.00009 -0.00037 -0.00045 0.00358 D73 2.84065 -0.00016 -0.00121 0.00093 -0.00028 2.84037 D74 0.36608 0.00010 -0.00201 0.00283 0.00083 0.36691 D75 -0.35623 -0.00016 -0.00055 -0.00102 -0.00158 -0.35782 D76 -2.83080 0.00010 -0.00136 0.00088 -0.00047 -2.83127 D77 -0.01123 -0.00006 0.00309 -0.00045 0.00264 -0.00859 D78 -3.09968 -0.00005 0.00246 0.00143 0.00390 -3.09579 D79 0.00784 -0.00006 0.00338 -0.00074 0.00265 0.01049 D80 -3.13384 0.00008 0.00347 -0.00130 0.00218 -3.13167 D81 0.01185 0.00019 -0.00007 0.00152 0.00145 0.01330 D82 3.08792 0.00036 -0.00630 -0.00271 -0.00903 3.07888 D83 -3.12966 0.00007 -0.00014 0.00199 0.00184 -3.12782 D84 -0.05360 0.00024 -0.00637 -0.00225 -0.00864 -0.06224 D85 -2.73694 -0.00012 -0.00035 -0.00283 -0.00320 -2.74014 D86 1.46314 -0.00006 -0.00056 -0.00248 -0.00304 1.46011 D87 -0.68410 -0.00004 -0.00034 -0.00300 -0.00333 -0.68744 D88 -0.65157 -0.00022 -0.00005 -0.00199 -0.00208 -0.65365 D89 -2.73467 -0.00016 -0.00025 -0.00164 -0.00191 -2.73658 D90 1.40127 -0.00014 -0.00004 -0.00216 -0.00221 1.39906 D91 1.41083 0.00002 0.00014 -0.00220 -0.00207 1.40876 D92 -0.67227 0.00008 -0.00007 -0.00185 -0.00190 -0.67418 D93 -2.81952 0.00010 0.00015 -0.00236 -0.00220 -2.82172 D94 2.62724 0.00029 0.00238 0.00571 0.00809 2.63533 D95 0.49937 0.00010 0.00294 0.00416 0.00713 0.50650 D96 -1.53819 0.00025 0.00319 0.00456 0.00774 -1.53045 D97 -2.41429 0.00057 -0.00403 -0.00233 -0.00635 -2.42064 D98 1.77495 0.00023 -0.00691 -0.00270 -0.00960 1.76534 D99 -0.34730 0.00040 -0.00470 -0.00171 -0.00639 -0.35370 D100 -0.30367 0.00001 -0.00462 -0.00150 -0.00616 -0.30983 D101 -2.39762 -0.00034 -0.00751 -0.00187 -0.00941 -2.40703 D102 1.76332 -0.00016 -0.00529 -0.00087 -0.00620 1.75712 D103 1.71123 0.00025 -0.00431 -0.00204 -0.00634 1.70489 D104 -0.38272 -0.00009 -0.00720 -0.00241 -0.00959 -0.39231 D105 -2.50497 0.00008 -0.00499 -0.00141 -0.00638 -2.51135 D106 2.94089 -0.00063 0.00163 0.00068 0.00234 2.94323 D107 0.74060 -0.00011 0.00298 0.00083 0.00386 0.74446 D108 -1.28280 -0.00025 0.00271 0.00089 0.00359 -1.27921 D109 0.55972 0.00021 -0.00288 -0.00068 -0.00354 0.55618 D110 -1.42715 0.00011 -0.00355 -0.00126 -0.00480 -1.43195 D111 2.67112 0.00010 -0.00340 -0.00075 -0.00413 2.66699 D112 2.60515 0.00005 -0.00261 -0.00077 -0.00337 2.60178 D113 0.61828 -0.00005 -0.00328 -0.00134 -0.00463 0.61365 D114 -1.56664 -0.00006 -0.00313 -0.00084 -0.00396 -1.57060 D115 -1.48484 0.00008 -0.00295 -0.00063 -0.00358 -1.48842 D116 2.81147 -0.00003 -0.00362 -0.00121 -0.00484 2.80663 D117 0.62655 -0.00003 -0.00347 -0.00070 -0.00417 0.62239 D118 -2.72842 -0.00011 0.00760 -0.00083 0.00680 -2.72161 D119 1.59829 -0.00001 0.00701 -0.00032 0.00666 1.60495 D120 -0.59156 -0.00006 0.00739 -0.00034 0.00705 -0.58451 D121 -0.19077 0.00006 0.00408 0.00149 0.00555 -0.18522 D122 -2.32155 -0.00008 0.00520 0.00156 0.00674 -2.31481 D123 1.80362 -0.00007 0.00465 0.00179 0.00644 1.81006 D124 1.94937 0.00029 0.00597 0.00200 0.00795 1.95732 D125 -0.18140 0.00015 0.00708 0.00206 0.00913 -0.17227 D126 -2.33941 0.00016 0.00653 0.00229 0.00883 -2.33058 D127 -2.28528 0.00006 0.00502 0.00098 0.00597 -2.27930 D128 1.86713 -0.00008 0.00613 0.00105 0.00716 1.87429 D129 -0.29088 -0.00007 0.00558 0.00128 0.00686 -0.28402 D130 0.34148 0.00001 0.00923 0.00932 0.01858 0.36006 D131 -1.67705 -0.00002 0.00761 0.00892 0.01650 -1.66055 D132 2.51915 0.00008 0.00767 0.00904 0.01671 2.53586 D133 1.82649 0.00009 0.00448 0.00370 0.00819 1.83467 D134 -0.28790 -0.00014 0.00471 0.00298 0.00770 -0.28020 D135 -2.37085 -0.00013 0.00532 0.00296 0.00826 -2.36260 D136 -2.44276 0.00015 0.00496 0.00388 0.00885 -2.43391 D137 1.72604 -0.00008 0.00519 0.00315 0.00836 1.73440 D138 -0.35692 -0.00007 0.00580 0.00313 0.00892 -0.34800 D139 -0.30331 0.00013 0.00460 0.00348 0.00807 -0.29524 D140 -2.41769 -0.00010 0.00483 0.00275 0.00759 -2.41010 D141 1.78254 -0.00009 0.00544 0.00273 0.00814 1.79068 D142 -0.60333 -0.00006 0.00087 -0.00053 0.00041 -0.60292 D143 -2.54471 -0.00009 0.00038 -0.00088 -0.00056 -2.54527 D144 1.59811 -0.00004 0.00091 -0.00063 0.00028 1.59839 D145 2.71037 -0.00027 -0.00140 -0.00001 -0.00142 2.70895 D146 0.64584 -0.00005 -0.00212 -0.00110 -0.00321 0.64263 D147 -1.44589 -0.00018 -0.00261 -0.00017 -0.00279 -1.44868 D148 -1.44599 -0.00018 -0.00160 -0.00092 -0.00255 -1.44854 D149 2.77266 0.00004 -0.00233 -0.00201 -0.00434 2.76832 D150 0.68094 -0.00009 -0.00282 -0.00108 -0.00392 0.67702 D151 0.70076 -0.00011 -0.00089 -0.00049 -0.00139 0.69937 D152 -1.36377 0.00012 -0.00162 -0.00158 -0.00319 -1.36696 D153 2.82769 -0.00001 -0.00211 -0.00065 -0.00277 2.82492 D154 0.04125 0.00025 -0.01237 -0.01025 -0.02259 0.01866 D155 -1.95916 -0.00003 -0.01203 -0.01038 -0.02243 -1.98159 D156 2.19386 0.00005 -0.01266 -0.01058 -0.02326 2.17060 D157 -0.95246 -0.00001 0.00546 -0.00304 0.00236 -0.95010 D158 2.27065 -0.00026 0.01317 0.00223 0.01534 2.28600 D159 1.13939 -0.00021 0.00534 -0.00250 0.00292 1.14231 D160 -1.92068 -0.00047 0.01306 0.00278 0.01590 -1.90478 D161 -3.06883 0.00021 0.00510 -0.00273 0.00237 -3.06646 D162 0.15429 -0.00004 0.01282 0.00254 0.01535 0.16964 D163 -0.12907 0.00001 -0.00486 -0.00449 -0.00937 -0.13844 D164 -2.31665 0.00123 -0.00437 -0.00539 -0.00977 -2.32641 D165 1.94035 0.00034 -0.00508 -0.00455 -0.00961 1.93074 D166 0.72254 -0.00024 -0.00924 0.00005 -0.00923 0.71332 D167 -2.49402 -0.00009 -0.01109 0.00126 -0.00985 -2.50387 D168 2.74285 -0.00038 -0.00834 0.00061 -0.00771 2.73514 D169 -0.47371 -0.00022 -0.01018 0.00182 -0.00833 -0.48205 D170 -1.44931 -0.00013 -0.00853 0.00036 -0.00818 -1.45750 D171 1.61731 0.00003 -0.01038 0.00157 -0.00881 1.60850 D172 -0.87916 0.00020 -0.00032 0.00023 -0.00016 -0.87932 D173 -3.02968 0.00054 -0.00084 -0.00046 -0.00135 -3.03104 D174 1.21469 0.00016 0.00003 -0.00056 -0.00056 1.21413 D175 -3.01215 0.00008 -0.00204 0.00184 0.00048 -3.01168 D176 -0.33299 -0.00028 0.01067 -0.00066 0.00933 -0.32366 D177 0.15223 -0.00007 -0.00436 0.00121 -0.00248 0.14975 D178 2.83139 -0.00043 0.00834 -0.00129 0.00638 2.83777 D179 -3.08503 0.00067 0.01495 0.02073 0.03567 -3.04936 D180 0.92373 -0.00031 0.01608 0.02146 0.03757 0.96129 D181 -0.86535 0.00106 0.01549 0.02079 0.03626 -0.82908 D182 -0.26891 0.00000 -0.00601 -0.00661 -0.01261 -0.28152 D183 -2.52787 0.00005 -0.00690 -0.00820 -0.01509 -2.54297 D184 1.93198 -0.00055 -0.00697 -0.00689 -0.01386 1.91812 D185 1.89600 0.00084 0.00131 0.00156 0.00281 1.89881 D186 -0.31755 0.00029 0.00261 0.00154 0.00414 -0.31341 D187 -2.55191 0.00036 0.00007 0.00008 0.00022 -2.55169 D188 2.17928 -0.00013 0.00575 0.00076 0.00651 2.18579 D189 -0.09233 0.00034 0.00503 -0.00043 0.00460 -0.08773 D190 -2.31206 -0.00053 0.00565 0.00049 0.00613 -2.30593 D191 -1.91282 0.00021 -0.00459 -0.00523 -0.00986 -1.92268 D192 0.23526 0.00054 -0.00550 -0.00586 -0.01138 0.22388 D193 2.46729 0.00091 -0.00434 -0.00581 -0.01008 2.45720 D194 3.00965 0.00107 0.00688 0.00629 0.01317 3.02283 D195 -1.05506 0.00074 0.00721 0.00691 0.01412 -1.04094 D196 1.16799 0.00226 0.00801 0.00728 0.01529 1.18329 Item Value Threshold Converged? Maximum Force 0.003858 0.002500 NO RMS Force 0.000405 0.001667 YES Maximum Displacement 0.074551 0.010000 NO RMS Displacement 0.012853 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H28N7O14P2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.299935 -4.111908 -0.027524 2 6 0 1.783135 -3.454721 1.103686 3 6 0 0.095321 -3.716042 -0.580359 4 6 0 -0.137798 -2.016778 1.054161 5 6 0 4.840532 -1.561036 1.389943 6 6 0 3.114236 0.506473 -2.032158 7 6 0 -0.107123 3.587791 -0.929419 8 6 0 -4.950807 -0.962113 0.636694 9 6 0 1.070046 -2.372939 1.636140 10 6 0 3.962031 -1.206283 -1.106980 11 6 0 4.490752 -2.453194 -0.716581 12 6 0 3.942092 -0.217388 -0.118177 13 6 0 1.298630 3.621173 -0.369044 14 6 0 -3.906361 -1.388340 -0.374913 15 6 0 2.356725 4.034272 -1.402080 16 6 0 -4.184622 -2.691402 -1.164141 17 6 0 3.636913 3.418835 -0.788672 18 6 0 -2.777345 -3.393880 -1.192184 19 6 0 3.113296 2.153902 -0.072829 20 6 0 -1.873308 -2.260947 -0.663401 21 6 0 1.642234 -1.675730 2.855157 22 7 0 4.524432 -3.532960 -1.552189 23 7 0 1.220772 -0.400854 3.077075 24 7 0 4.921691 -2.607202 0.548339 25 7 0 4.360160 -0.336626 1.145570 26 7 0 3.436173 -0.733667 -2.298883 27 7 0 3.399038 0.898381 -0.732219 28 7 0 -0.605439 -2.699009 -0.019947 29 8 0 2.416105 5.448305 -1.487484 30 8 0 -4.668114 -2.488808 -2.479576 31 8 0 4.140693 4.282740 0.204685 32 8 0 -2.413791 -3.858054 -2.459705 33 8 0 -1.043997 1.341493 1.752101 34 8 0 -5.538677 2.558130 1.482704 35 8 0 2.419655 -2.281658 3.574913 36 8 0 -1.546654 0.887838 -0.722552 37 8 0 -5.026742 1.597041 -0.911008 38 8 0 1.686254 2.307723 0.040018 39 8 0 -2.662852 -1.629490 0.305424 40 8 0 -1.081821 3.335438 0.118947 41 8 0 -4.554936 0.262282 1.294300 42 8 0 -3.173097 2.309777 0.828439 43 15 0 -1.680472 1.877902 0.362829 44 15 0 -4.641715 1.661113 0.511723 45 1 0 1.855252 -4.920088 -0.488502 46 1 0 2.718728 -3.744058 1.569574 47 1 0 -0.341597 -4.171137 -1.462354 48 1 0 -0.767999 -1.211533 1.408054 49 1 0 5.199498 -1.742772 2.399105 50 1 0 2.660732 1.188122 -2.739488 51 1 0 -0.364201 4.567780 -1.337395 52 1 0 -0.202877 2.821738 -1.703667 53 1 0 -5.045586 -1.696323 1.439124 54 1 0 -5.916002 -0.838353 0.136948 55 1 0 1.345466 4.320035 0.477034 56 1 0 -3.751074 -0.566928 -1.089342 57 1 0 2.132847 3.583545 -2.379254 58 1 0 -4.915062 -3.332726 -0.663561 59 1 0 4.403036 3.173454 -1.537703 60 1 0 -2.762899 -4.218059 -0.467084 61 1 0 3.569017 2.085540 0.917838 62 1 0 -1.592751 -1.564136 -1.464553 63 1 0 5.155305 -4.275908 -1.277392 64 1 0 4.466058 -3.345593 -2.544987 65 1 0 1.697703 0.090834 3.823082 66 1 0 0.791659 0.166291 2.355155 67 1 0 2.769247 5.703849 -2.354122 68 1 0 -4.444533 -1.593258 -2.783720 69 1 0 3.954285 5.190891 -0.099392 70 1 0 -3.146025 -3.610987 -3.062196 71 1 0 -1.195173 1.946687 2.499874 72 1 0 -6.105311 3.170916 0.982875 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0877070 0.0596487 0.0434845 724 basis functions, 1392 primitive gaussians, 724 cartesian basis functions 172 alpha electrons 172 beta electrons nuclear repulsion energy 6697.5501654239 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2936.12108342 A.U. after 10 cycles Convg = 0.8524D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008850789 RMS 0.000929665 Step number 54 out of a maximum of 413 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.15D+00 RLast= 1.14D-01 DXMaxT set to 4.62D-01 Eigenvalues --- 0.00166 0.00233 0.00364 0.00404 0.00489 Eigenvalues --- 0.00688 0.00710 0.00767 0.00964 0.01235 Eigenvalues --- 0.01281 0.01341 0.01482 0.01584 0.01707 Eigenvalues --- 0.01818 0.01948 0.02009 0.02033 0.02060 Eigenvalues --- 0.02082 0.02134 0.02196 0.02221 0.02253 Eigenvalues --- 0.02316 0.02346 0.02401 0.02502 0.02646 Eigenvalues --- 0.02667 0.02763 0.02933 0.03073 0.03166 Eigenvalues --- 0.03273 0.03382 0.03536 0.03571 0.03765 Eigenvalues --- 0.03836 0.03928 0.04199 0.04244 0.04477 Eigenvalues --- 0.04548 0.04694 0.04900 0.05029 0.05183 Eigenvalues --- 0.05243 0.05388 0.05445 0.05530 0.05623 Eigenvalues --- 0.05769 0.05794 0.05847 0.05970 0.06071 Eigenvalues --- 0.06185 0.06284 0.06400 0.06752 0.07024 Eigenvalues --- 0.07159 0.07936 0.08288 0.08497 0.08891 Eigenvalues --- 0.09098 0.09345 0.10239 0.11107 0.11729 Eigenvalues --- 0.11952 0.12217 0.13438 0.13807 0.14153 Eigenvalues --- 0.14253 0.14557 0.14885 0.15227 0.15477 Eigenvalues --- 0.15740 0.15892 0.15971 0.15982 0.15998 Eigenvalues --- 0.16013 0.16017 0.16022 0.16049 0.16067 Eigenvalues --- 0.16125 0.16189 0.16216 0.16328 0.16835 Eigenvalues --- 0.17214 0.17390 0.18169 0.18675 0.18877 Eigenvalues --- 0.19283 0.19541 0.19761 0.20457 0.20885 Eigenvalues --- 0.21083 0.22061 0.22355 0.22896 0.23297 Eigenvalues --- 0.23563 0.23724 0.23843 0.24027 0.24445 Eigenvalues --- 0.24814 0.24872 0.25029 0.25066 0.25256 Eigenvalues --- 0.25542 0.25656 0.25971 0.26327 0.27728 Eigenvalues --- 0.27854 0.27918 0.28920 0.28993 0.30461 Eigenvalues --- 0.31458 0.33758 0.33960 0.34006 0.34087 Eigenvalues --- 0.34187 0.34201 0.34231 0.34236 0.34291 Eigenvalues --- 0.34338 0.34458 0.34830 0.35360 0.35727 Eigenvalues --- 0.37304 0.38219 0.38946 0.39256 0.39660 Eigenvalues --- 0.40191 0.40767 0.41014 0.41349 0.41651 Eigenvalues --- 0.41832 0.43085 0.43565 0.43646 0.43755 Eigenvalues --- 0.43924 0.44028 0.44188 0.44500 0.44812 Eigenvalues --- 0.45053 0.45527 0.48401 0.49278 0.49382 Eigenvalues --- 0.50456 0.50865 0.51179 0.51187 0.51376 Eigenvalues --- 0.51676 0.52110 0.52650 0.53575 0.54019 Eigenvalues --- 0.54393 0.55655 0.56151 0.57743 0.60923 Eigenvalues --- 0.61041 0.61317 0.62459 0.63578 0.65629 Eigenvalues --- 0.66696 0.74686 0.76881 0.78598 0.81635 Eigenvalues --- 0.92197 0.93926 0.96226 0.97649 0.98590 Eigenvalues --- 0.99430 1.00595 1.37105 2.13779 9.30868 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.09473 0.62917 -0.80409 -0.28708 0.36145 DIIS coeff's: 0.19452 0.14432 -0.39834 0.20274 -0.10752 DIIS coeff's: -0.05182 0.05676 -0.02101 -0.03260 -0.00561 DIIS coeff's: 0.03028 -0.01100 0.00699 -0.01864 0.02581 DIIS coeff's: -0.00906 Cosine: 0.480 > 0.000 Length: 2.776 GDIIS step was calculated using 21 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.03785250 RMS(Int)= 0.00023457 Iteration 2 RMS(Cart)= 0.00127223 RMS(Int)= 0.00006831 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00006831 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63548 0.00021 0.00015 0.00017 0.00032 2.63580 R2 2.61400 -0.00017 -0.00011 -0.00007 -0.00018 2.61382 R3 2.04757 -0.00021 0.00011 -0.00007 0.00003 2.04760 R4 2.64714 -0.00013 0.00047 -0.00013 0.00035 2.64749 R5 2.04937 0.00008 0.00027 0.00014 0.00040 2.04978 R6 2.56299 0.00006 -0.00006 0.00008 0.00001 2.56300 R7 2.04922 0.00008 -0.00014 0.00008 -0.00006 2.04916 R8 2.62151 -0.00024 0.00060 -0.00037 0.00023 2.62174 R9 2.56184 -0.00033 -0.00003 -0.00024 -0.00028 2.56156 R10 2.04476 -0.00023 0.00032 -0.00011 0.00020 2.04496 R11 2.54191 0.00026 0.00030 -0.00022 0.00008 2.54199 R12 2.52804 -0.00008 0.00022 -0.00004 0.00018 2.52822 R13 2.05302 -0.00007 -0.00025 0.00018 -0.00008 2.05295 R14 2.47311 -0.00012 -0.00041 -0.00009 -0.00050 2.47261 R15 2.62158 -0.00004 0.00080 0.00007 0.00086 2.62244 R16 2.04460 0.00006 -0.00015 0.00007 -0.00008 2.04452 R17 2.86047 0.00006 0.00001 0.00022 0.00023 2.86071 R18 2.74680 0.00034 -0.00181 -0.00019 -0.00200 2.74480 R19 2.06397 -0.00002 0.00009 -0.00002 0.00007 2.06404 R20 2.06618 -0.00005 -0.00006 -0.00003 -0.00009 2.06608 R21 2.86335 -0.00068 -0.00011 -0.00011 -0.00022 2.86313 R22 2.73084 0.00014 -0.00051 -0.00003 -0.00054 2.73030 R23 2.06313 0.00001 0.00005 -0.00005 0.00000 2.06313 R24 2.06721 -0.00000 -0.00006 0.00008 0.00002 2.06723 R25 2.86560 0.00019 -0.00023 0.00056 0.00032 2.86592 R26 2.66361 -0.00025 -0.00042 0.00022 -0.00020 2.66341 R27 2.64294 0.00014 -0.00005 -0.00005 -0.00009 2.64285 R28 2.61884 -0.00005 -0.00037 0.00023 -0.00014 2.61870 R29 2.58089 0.00054 -0.00130 0.00038 -0.00092 2.57997 R30 2.54198 -0.00020 0.00083 -0.00028 0.00055 2.54253 R31 2.52549 -0.00005 0.00024 -0.00001 0.00022 2.52572 R32 2.61636 0.00011 -0.00040 0.00025 -0.00015 2.61622 R33 2.90144 -0.00017 0.00027 -0.00033 -0.00009 2.90135 R34 2.70088 0.00088 0.00028 -0.00027 -0.00000 2.70087 R35 2.07565 0.00002 0.00007 0.00014 0.00021 2.07585 R36 2.92650 0.00019 0.00001 0.00024 0.00025 2.92675 R37 2.71709 -0.00029 0.00056 0.00040 0.00097 2.71805 R38 2.07805 0.00002 -0.00010 0.00002 -0.00008 2.07797 R39 2.92384 -0.00092 -0.00082 0.00064 -0.00018 2.92365 R40 2.67935 -0.00006 -0.00004 0.00014 0.00010 2.67946 R41 2.07711 0.00006 -0.00001 -0.00003 -0.00004 2.07707 R42 2.97275 0.00023 -0.00234 0.00062 -0.00173 2.97103 R43 2.67593 0.00020 0.00054 -0.00004 0.00050 2.67643 R44 2.06614 -0.00006 0.00008 -0.00014 -0.00006 2.06608 R45 2.91940 -0.00085 -0.00070 0.00024 -0.00043 2.91897 R46 2.66370 -0.00004 0.00014 -0.00012 0.00002 2.66372 R47 2.07716 0.00003 -0.00012 0.00005 -0.00007 2.07709 R48 2.91559 -0.00026 0.00043 -0.00101 -0.00058 2.91501 R49 2.64173 -0.00019 -0.00015 -0.00022 -0.00037 2.64136 R50 2.07461 0.00011 0.00003 0.00009 0.00012 2.07473 R51 2.73376 0.00038 -0.00034 -0.00009 -0.00044 2.73333 R52 2.72071 0.00081 0.00131 -0.00071 0.00062 2.72133 R53 2.06471 0.00005 -0.00013 0.00011 -0.00002 2.06469 R54 2.81145 -0.00036 0.00049 0.00025 0.00074 2.81220 R55 2.64612 -0.00043 -0.00026 0.00032 0.00006 2.64618 R56 2.07535 0.00011 -0.00022 0.00014 -0.00008 2.07527 R57 2.57182 -0.00079 0.00126 -0.00068 0.00059 2.57241 R58 2.30638 0.00007 -0.00035 0.00001 -0.00034 2.30604 R59 1.91365 0.00006 -0.00033 0.00006 -0.00026 1.91339 R60 1.91242 0.00006 -0.00029 0.00008 -0.00021 1.91221 R61 1.91390 -0.00018 -0.00003 -0.00007 -0.00010 1.91380 R62 1.91503 -0.00007 0.00040 -0.00001 0.00039 1.91542 R63 1.83320 0.00001 -0.00004 -0.00001 -0.00005 1.83315 R64 1.83654 0.00013 -0.00004 0.00016 0.00012 1.83666 R65 1.84377 -0.00006 -0.00012 -0.00000 -0.00012 1.84365 R66 1.85174 0.00009 0.00022 -0.00044 -0.00022 1.85152 R67 3.06049 -0.00015 0.00080 0.00034 0.00114 3.06163 R68 1.84021 0.00019 -0.00011 0.00013 0.00002 1.84023 R69 3.01883 0.00015 -0.00111 0.00033 -0.00078 3.01805 R70 1.83839 0.00010 -0.00004 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-0.00059 0.00204 -0.00195 0.00008 -2.40695 D102 1.75712 -0.00048 0.00327 -0.00060 0.00266 1.75978 D103 1.70489 0.00068 0.00152 -0.00032 0.00121 1.70610 D104 -0.39231 0.00002 0.00155 -0.00177 -0.00023 -0.39253 D105 -2.51135 0.00013 0.00278 -0.00043 0.00235 -2.50899 D106 2.94323 -0.00100 -0.00357 0.00047 -0.00309 2.94014 D107 0.74446 -0.00034 -0.00201 0.00025 -0.00176 0.74270 D108 -1.27921 -0.00025 -0.00261 0.00022 -0.00239 -1.28160 D109 0.55618 0.00035 0.00079 -0.00023 0.00057 0.55675 D110 -1.43195 0.00032 0.00064 -0.00020 0.00044 -1.43151 D111 2.66699 0.00031 0.00056 -0.00049 0.00009 2.66707 D112 2.60178 0.00003 0.00029 0.00022 0.00052 2.60230 D113 0.61365 -0.00000 0.00014 0.00025 0.00039 0.61404 D114 -1.57060 -0.00000 0.00006 -0.00003 0.00003 -1.57057 D115 -1.48842 -0.00000 0.00006 0.00018 0.00024 -1.48818 D116 2.80663 -0.00004 -0.00009 0.00021 0.00011 2.80674 D117 0.62239 -0.00004 -0.00017 -0.00007 -0.00024 0.62214 D118 -2.72161 -0.00013 0.00749 -0.00124 0.00626 -2.71535 D119 1.60495 0.00002 0.00771 -0.00124 0.00646 1.61141 D120 -0.58451 -0.00012 0.00803 -0.00136 0.00668 -0.57783 D121 -0.18522 0.00022 -0.00149 0.00049 -0.00100 -0.18622 D122 -2.31481 -0.00003 -0.00439 0.00135 -0.00305 -2.31786 D123 1.81006 -0.00013 -0.00299 0.00057 -0.00243 1.80763 D124 1.95732 0.00039 -0.00275 0.00195 -0.00080 1.95652 D125 -0.17227 0.00014 -0.00566 0.00282 -0.00285 -0.17512 D126 -2.33058 0.00004 -0.00426 0.00203 -0.00223 -2.33281 D127 -2.27930 0.00033 -0.00268 0.00059 -0.00208 -2.28139 D128 1.87429 0.00007 -0.00559 0.00146 -0.00413 1.87016 D129 -0.28402 -0.00003 -0.00419 0.00067 -0.00351 -0.28753 D130 0.36006 0.00004 -0.00901 0.00891 -0.00011 0.35995 D131 -1.66055 -0.00007 -0.00846 0.00764 -0.00081 -1.66136 D132 2.53586 0.00016 -0.00939 0.00824 -0.00115 2.53471 D133 1.83467 0.00055 -0.00254 0.00204 -0.00050 1.83417 D134 -0.28020 -0.00002 -0.00299 0.00271 -0.00028 -0.28047 D135 -2.36260 -0.00014 -0.00230 0.00183 -0.00048 -2.36307 D136 -2.43391 0.00049 -0.00260 0.00237 -0.00023 -2.43414 D137 1.73440 -0.00008 -0.00306 0.00304 -0.00001 1.73439 D138 -0.34800 -0.00020 -0.00237 0.00216 -0.00021 -0.34821 D139 -0.29524 0.00046 -0.00286 0.00216 -0.00070 -0.29594 D140 -2.41010 -0.00011 -0.00331 0.00282 -0.00048 -2.41059 D141 1.79068 -0.00022 -0.00262 0.00195 -0.00068 1.79000 D142 -0.60292 0.00003 -0.00245 -0.00071 -0.00313 -0.60605 D143 -2.54527 -0.00017 -0.00256 -0.00068 -0.00327 -2.54854 D144 1.59839 0.00000 -0.00209 -0.00039 -0.00248 1.59591 D145 2.70895 -0.00124 0.00018 0.00071 0.00088 2.70984 D146 0.64263 -0.00037 0.00075 -0.00036 0.00038 0.64301 D147 -1.44868 -0.00057 -0.00065 0.00030 -0.00035 -1.44903 D148 -1.44854 -0.00064 0.00262 -0.00013 0.00248 -1.44606 D149 2.76832 0.00024 0.00319 -0.00120 0.00198 2.77031 D150 0.67702 0.00003 0.00180 -0.00054 0.00125 0.67826 D151 0.69937 -0.00063 0.00126 0.00040 0.00167 0.70103 D152 -1.36696 0.00025 0.00183 -0.00067 0.00117 -1.36579 D153 2.82492 0.00004 0.00044 -0.00001 0.00043 2.82535 D154 0.01866 0.00035 0.02274 -0.00862 0.01412 0.03277 D155 -1.98159 -0.00006 0.02013 -0.00797 0.01218 -1.96940 D156 2.17060 0.00009 0.02156 -0.00808 0.01348 2.18408 D157 -0.95010 -0.00038 0.00187 -0.00573 -0.00389 -0.95399 D158 2.28600 -0.00108 0.00917 -0.00385 0.00530 2.29129 D159 1.14231 -0.00066 0.00179 -0.00608 -0.00427 1.13804 D160 -1.90478 -0.00136 0.00909 -0.00420 0.00492 -1.89986 D161 -3.06646 0.00039 0.00178 -0.00572 -0.00395 -3.07041 D162 0.16964 -0.00031 0.00908 -0.00384 0.00524 0.17488 D163 -0.13844 -0.00019 0.00426 -0.00438 -0.00013 -0.13857 D164 -2.32641 0.00197 0.00538 -0.00455 0.00083 -2.32558 D165 1.93074 0.00027 0.00433 -0.00406 0.00029 1.93103 D166 0.71332 -0.00014 -0.00028 0.00178 0.00150 0.71482 D167 -2.50387 0.00040 0.00032 0.00110 0.00142 -2.50245 D168 2.73514 -0.00060 -0.00090 0.00252 0.00162 2.73676 D169 -0.48205 -0.00007 -0.00031 0.00184 0.00154 -0.48051 D170 -1.45750 -0.00024 -0.00062 0.00238 0.00176 -1.45573 D171 1.60850 0.00030 -0.00003 0.00171 0.00168 1.61018 D172 -0.87932 0.00045 0.00139 -0.00025 0.00115 -0.87817 D173 -3.03104 0.00160 0.00309 -0.00088 0.00221 -3.02883 D174 1.21413 0.00058 0.00346 -0.00097 0.00250 1.21662 D175 -3.01168 0.00007 0.00269 0.00190 0.00474 -3.00693 D176 -0.32366 -0.00040 -0.01334 -0.00243 -0.01593 -0.33959 D177 0.14975 0.00006 0.00419 0.00131 0.00565 0.15540 D178 2.83777 -0.00042 -0.01184 -0.00303 -0.01503 2.82274 D179 -3.04936 0.00066 0.03565 0.02263 0.05827 -2.99109 D180 0.96129 -0.00178 0.03467 0.02299 0.05765 1.01894 D181 -0.82908 0.00240 0.03816 0.02198 0.06017 -0.76891 D182 -0.28152 -0.00004 -0.02080 -0.00703 -0.02784 -0.30936 D183 -2.54297 0.00174 -0.02154 -0.00778 -0.02931 -2.57228 D184 1.91812 -0.00221 -0.02136 -0.00699 -0.02833 1.88979 D185 1.89881 0.00147 -0.03443 -0.00070 -0.03512 1.86369 D186 -0.31341 -0.00015 -0.03561 -0.00099 -0.03659 -0.35000 D187 -2.55169 0.00176 -0.03843 -0.00170 -0.04016 -2.59184 D188 2.18579 -0.00057 0.01015 -0.00121 0.00895 2.19474 D189 -0.08773 0.00125 0.00958 -0.00181 0.00776 -0.07997 D190 -2.30593 -0.00139 0.01021 -0.00115 0.00906 -2.29687 D191 -1.92268 -0.00040 -0.01214 -0.00572 -0.01783 -1.94051 D192 0.22388 0.00105 -0.01339 -0.00663 -0.02002 0.20386 D193 2.45720 -0.00028 -0.01410 -0.00669 -0.02081 2.43639 D194 3.02283 0.00218 0.01707 0.00727 0.02435 3.04718 D195 -1.04094 0.00086 0.01861 0.00784 0.02644 -1.01450 D196 1.18329 0.00432 0.02013 0.00784 0.02798 1.21126 Item Value Threshold Converged? Maximum Force 0.008851 0.002500 NO RMS Force 0.000930 0.001667 YES Maximum Displacement 0.158466 0.010000 NO RMS Displacement 0.038107 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H28N7O14P2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.301570 -4.112635 0.027856 2 6 0 1.776121 -3.450095 1.159812 3 6 0 0.102058 -3.718048 -0.536628 4 6 0 -0.144630 -2.012697 1.089594 5 6 0 4.807465 -1.606542 1.352175 6 6 0 3.144605 0.540585 -2.052496 7 6 0 -0.098006 3.594455 -0.940198 8 6 0 -4.956547 -0.960994 0.615927 9 6 0 1.058748 -2.366209 1.682627 10 6 0 3.969974 -1.194941 -1.150206 11 6 0 4.485879 -2.452690 -0.778237 12 6 0 3.937574 -0.227447 -0.140844 13 6 0 1.297768 3.614334 -0.354475 14 6 0 -3.900776 -1.389492 -0.382707 15 6 0 2.373893 4.050713 -1.358848 16 6 0 -4.169389 -2.697497 -1.167344 17 6 0 3.643406 3.423813 -0.735193 18 6 0 -2.762314 -3.398843 -1.175424 19 6 0 3.108857 2.143029 -0.057107 20 6 0 -1.864099 -2.262550 -0.644836 21 6 0 1.620344 -1.667066 2.905668 22 7 0 4.525841 -3.514633 -1.635337 23 7 0 1.214566 -0.383698 3.108988 24 7 0 4.896801 -2.635093 0.489873 25 7 0 4.334112 -0.375650 1.126896 26 7 0 3.466428 -0.694574 -2.340329 27 7 0 3.409161 0.903540 -0.739451 28 7 0 -0.602732 -2.698289 0.013704 29 8 0 2.432679 5.466370 -1.412887 30 8 0 -4.639974 -2.502382 -2.488861 31 8 0 4.127353 4.266405 0.285956 32 8 0 -2.385428 -3.873890 -2.434784 33 8 0 -1.038880 1.334065 1.712051 34 8 0 -5.542921 2.562072 1.454108 35 8 0 2.374791 -2.278501 3.644650 36 8 0 -1.555391 0.892420 -0.761626 37 8 0 -5.017248 1.601114 -0.937862 38 8 0 1.679394 2.292537 0.032748 39 8 0 -2.663371 -1.624678 0.311781 40 8 0 -1.095063 3.336942 0.084143 41 8 0 -4.570143 0.266005 1.273682 42 8 0 -3.172353 2.304115 0.814197 43 15 0 -1.684906 1.877054 0.329056 44 15 0 -4.643751 1.662789 0.487952 45 1 0 1.861008 -4.922364 -0.425398 46 1 0 2.707583 -3.738089 1.635209 47 1 0 -0.327692 -4.176129 -1.420557 48 1 0 -0.779495 -1.208878 1.438688 49 1 0 5.150765 -1.810760 2.362444 50 1 0 2.706443 1.239455 -2.752586 51 1 0 -0.340917 4.581493 -1.339879 52 1 0 -0.184434 2.839462 -1.726247 53 1 0 -5.058403 -1.692587 1.419879 54 1 0 -5.916616 -0.840565 0.105583 55 1 0 1.329030 4.295153 0.507034 56 1 0 -3.739084 -0.571521 -1.099596 57 1 0 2.169013 3.620914 -2.349504 58 1 0 -4.905802 -3.336242 -0.672319 59 1 0 4.423873 3.195278 -1.474628 60 1 0 -2.755271 -4.217056 -0.443394 61 1 0 3.546315 2.053128 0.940036 62 1 0 -1.574242 -1.570772 -1.446980 63 1 0 5.150241 -4.265973 -1.369225 64 1 0 4.477306 -3.307140 -2.624541 65 1 0 1.691160 0.105260 3.856932 66 1 0 0.819491 0.186348 2.369838 67 1 0 2.795926 5.740879 -2.269460 68 1 0 -4.414458 -1.608064 -2.795399 69 1 0 3.947660 5.180678 -0.003251 70 1 0 -3.105539 -3.621120 -3.049214 71 1 0 -1.230439 1.908694 2.474552 72 1 0 -6.085345 3.195793 0.953402 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0874082 0.0596648 0.0435203 724 basis functions, 1392 primitive gaussians, 724 cartesian basis functions 172 alpha electrons 172 beta electrons nuclear repulsion energy 6694.2716427470 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2936.12121882 A.U. after 12 cycles Convg = 0.3871D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004327532 RMS 0.000503869 Step number 55 out of a maximum of 413 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.56D+00 RLast= 1.67D-01 DXMaxT set to 5.01D-01 Eigenvalues --- 0.00183 0.00205 0.00367 0.00403 0.00483 Eigenvalues --- 0.00615 0.00713 0.00765 0.00893 0.01232 Eigenvalues --- 0.01275 0.01340 0.01443 0.01582 0.01708 Eigenvalues --- 0.01786 0.01951 0.02012 0.02025 0.02066 Eigenvalues --- 0.02080 0.02139 0.02189 0.02218 0.02240 Eigenvalues --- 0.02316 0.02344 0.02396 0.02553 0.02642 Eigenvalues --- 0.02670 0.02753 0.02864 0.03055 0.03124 Eigenvalues --- 0.03214 0.03301 0.03545 0.03567 0.03758 Eigenvalues --- 0.03833 0.03924 0.04186 0.04239 0.04476 Eigenvalues --- 0.04540 0.04672 0.04908 0.05039 0.05165 Eigenvalues --- 0.05230 0.05399 0.05444 0.05538 0.05678 Eigenvalues --- 0.05760 0.05792 0.05849 0.05972 0.06061 Eigenvalues --- 0.06196 0.06287 0.06406 0.06766 0.07021 Eigenvalues --- 0.07158 0.07929 0.08261 0.08496 0.08869 Eigenvalues --- 0.08977 0.09386 0.10226 0.11108 0.11723 Eigenvalues --- 0.11957 0.12182 0.13343 0.13820 0.14144 Eigenvalues --- 0.14319 0.14526 0.14887 0.15120 0.15486 Eigenvalues --- 0.15734 0.15898 0.15978 0.15982 0.15993 Eigenvalues --- 0.16013 0.16017 0.16027 0.16052 0.16066 Eigenvalues --- 0.16132 0.16189 0.16253 0.16356 0.16916 Eigenvalues --- 0.17181 0.17359 0.18314 0.18719 0.18927 Eigenvalues --- 0.19170 0.19523 0.19769 0.20342 0.20844 Eigenvalues --- 0.21028 0.22088 0.22351 0.22744 0.23371 Eigenvalues --- 0.23549 0.23727 0.23846 0.23989 0.24572 Eigenvalues --- 0.24803 0.24858 0.25024 0.25070 0.25217 Eigenvalues --- 0.25531 0.25710 0.25807 0.26325 0.27693 Eigenvalues --- 0.27855 0.27977 0.28907 0.29347 0.30794 Eigenvalues --- 0.31483 0.33757 0.33949 0.34007 0.34101 Eigenvalues --- 0.34192 0.34200 0.34235 0.34240 0.34295 Eigenvalues --- 0.34338 0.34449 0.34840 0.35331 0.35732 Eigenvalues --- 0.37331 0.38219 0.38928 0.39265 0.39636 Eigenvalues --- 0.40157 0.40743 0.41038 0.41441 0.41562 Eigenvalues --- 0.41652 0.43063 0.43614 0.43641 0.43731 Eigenvalues --- 0.43932 0.44050 0.44204 0.44567 0.44797 Eigenvalues --- 0.45013 0.45834 0.47495 0.49187 0.49338 Eigenvalues --- 0.50452 0.50915 0.51175 0.51227 0.51372 Eigenvalues --- 0.51680 0.52142 0.52389 0.53376 0.53713 Eigenvalues --- 0.55130 0.55655 0.56509 0.57988 0.60927 Eigenvalues --- 0.61055 0.61281 0.63229 0.63789 0.65544 Eigenvalues --- 0.69522 0.73701 0.76880 0.78615 0.83698 Eigenvalues --- 0.93163 0.94694 0.96529 0.98332 0.98876 Eigenvalues --- 1.00484 1.03207 1.42293 2.03796 8.38555 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.15042 0.02023 0.33298 -1.12027 0.35413 DIIS coeff's: 0.21876 0.21791 -0.15528 0.02561 -0.03229 DIIS coeff's: -0.00921 -0.03803 0.01620 -0.01187 0.02415 DIIS coeff's: -0.04361 0.06138 -0.04716 0.03806 -0.02207 DIIS coeff's: 0.03458 -0.01466 Cosine: 0.109 > 0.000 Length: 6.352 GDIIS step was calculated using 22 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.01123894 RMS(Int)= 0.00015726 Iteration 2 RMS(Cart)= 0.00016560 RMS(Int)= 0.00014492 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00014492 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63580 -0.00008 0.00014 0.00015 0.00029 2.63609 R2 2.61382 -0.00017 -0.00012 0.00001 -0.00010 2.61372 R3 2.04760 -0.00016 -0.00002 -0.00005 -0.00007 2.04754 R4 2.64749 -0.00017 0.00029 -0.00011 0.00018 2.64767 R5 2.04978 -0.00025 0.00005 0.00002 0.00007 2.04985 R6 2.56300 0.00017 -0.00001 0.00008 0.00006 2.56307 R7 2.04916 0.00010 -0.00015 0.00016 0.00001 2.04917 R8 2.62174 -0.00036 -0.00020 -0.00015 -0.00035 2.62139 R9 2.56156 -0.00037 -0.00018 0.00005 -0.00013 2.56143 R10 2.04496 -0.00018 0.00009 -0.00017 -0.00009 2.04488 R11 2.54199 0.00012 -0.00006 -0.00011 -0.00017 2.54181 R12 2.52822 -0.00027 0.00012 -0.00004 0.00008 2.52829 R13 2.05295 0.00009 -0.00005 0.00013 0.00008 2.05302 R14 2.47261 0.00022 -0.00011 0.00022 0.00011 2.47272 R15 2.62244 -0.00024 0.00015 -0.00005 0.00010 2.62254 R16 2.04452 0.00010 -0.00008 0.00016 0.00008 2.04460 R17 2.86071 -0.00007 0.00020 0.00015 0.00035 2.86106 R18 2.74480 0.00014 -0.00094 -0.00021 -0.00115 2.74364 R19 2.06404 -0.00003 -0.00001 0.00003 0.00002 2.06406 R20 2.06608 0.00005 -0.00006 -0.00000 -0.00006 2.06602 R21 2.86313 -0.00012 -0.00015 0.00017 0.00002 2.86315 R22 2.73030 0.00014 -0.00030 0.00024 -0.00006 2.73024 R23 2.06313 0.00001 0.00005 -0.00006 -0.00001 2.06312 R24 2.06723 0.00000 -0.00002 0.00005 0.00002 2.06726 R25 2.86592 -0.00018 0.00025 0.00023 0.00048 2.86641 R26 2.66341 0.00008 -0.00014 0.00017 0.00004 2.66344 R27 2.64285 -0.00012 -0.00002 -0.00012 -0.00013 2.64272 R28 2.61870 0.00009 0.00004 0.00025 0.00029 2.61899 R29 2.57997 0.00040 0.00029 0.00046 0.00075 2.58072 R30 2.54253 -0.00007 -0.00032 -0.00007 -0.00039 2.54214 R31 2.52572 -0.00004 -0.00012 -0.00009 -0.00021 2.52551 R32 2.61622 -0.00008 0.00002 0.00009 0.00011 2.61633 R33 2.90135 -0.00016 -0.00004 -0.00039 -0.00045 2.90091 R34 2.70087 0.00042 -0.00042 0.00008 -0.00034 2.70054 R35 2.07585 -0.00001 0.00013 0.00006 0.00019 2.07604 R36 2.92675 -0.00000 0.00027 0.00010 0.00040 2.92715 R37 2.71805 -0.00009 0.00009 0.00018 0.00029 2.71834 R38 2.07797 0.00003 0.00002 -0.00003 -0.00000 2.07797 R39 2.92365 -0.00048 -0.00021 0.00032 0.00010 2.92375 R40 2.67946 -0.00010 0.00003 0.00000 0.00003 2.67949 R41 2.07707 0.00005 0.00004 -0.00001 0.00003 2.07710 R42 2.97103 -0.00000 -0.00060 0.00084 0.00025 2.97127 R43 2.67643 0.00016 -0.00011 0.00008 -0.00002 2.67641 R44 2.06608 -0.00003 -0.00001 -0.00015 -0.00016 2.06592 R45 2.91897 -0.00041 0.00012 0.00013 0.00025 2.91922 R46 2.66372 0.00001 -0.00006 0.00011 0.00005 2.66377 R47 2.07709 0.00004 0.00001 -0.00004 -0.00003 2.07706 R48 2.91501 -0.00006 -0.00068 -0.00025 -0.00097 2.91404 R49 2.64136 -0.00008 0.00023 -0.00016 0.00007 2.64143 R50 2.07473 0.00004 0.00021 0.00001 0.00022 2.07495 R51 2.73333 0.00031 -0.00004 0.00004 0.00000 2.73333 R52 2.72133 0.00005 0.00006 -0.00064 -0.00057 2.72076 R53 2.06469 0.00006 0.00004 0.00010 0.00014 2.06483 R54 2.81220 -0.00046 0.00020 -0.00007 0.00014 2.81233 R55 2.64618 0.00030 0.00006 0.00023 0.00026 2.64644 R56 2.07527 0.00014 0.00003 0.00019 0.00022 2.07549 R57 2.57241 -0.00051 -0.00006 -0.00012 -0.00018 2.57223 R58 2.30604 0.00011 -0.00013 0.00006 -0.00007 2.30597 R59 1.91339 0.00011 -0.00006 0.00015 0.00009 1.91348 R60 1.91221 0.00013 -0.00006 0.00015 0.00008 1.91229 R61 1.91380 0.00003 -0.00015 0.00012 -0.00003 1.91377 R62 1.91542 -0.00006 0.00005 0.00009 0.00014 1.91556 R63 1.83315 0.00000 0.00001 0.00001 0.00002 1.83317 R64 1.83666 0.00010 0.00009 0.00011 0.00020 1.83686 R65 1.84365 0.00001 -0.00011 0.00003 -0.00008 1.84357 R66 1.85152 0.00022 -0.00017 -0.00012 -0.00029 1.85123 R67 3.06163 -0.00008 -0.00026 0.00032 0.00006 3.06169 R68 1.84023 0.00009 0.00002 0.00004 0.00006 1.84029 R69 3.01805 0.00034 -0.00024 0.00037 0.00013 3.01818 R70 1.83851 0.00006 0.00002 0.00013 0.00015 1.83866 R71 2.78750 0.00012 -0.00002 0.00016 0.00014 2.78764 R72 2.78775 -0.00007 0.00003 -0.00015 -0.00011 2.78763 R73 3.01124 0.00035 -0.00103 -0.00009 -0.00113 3.01011 R74 3.03170 -0.00046 -0.00086 -0.00043 -0.00128 3.03041 R75 3.06476 0.00181 0.00007 0.00058 0.00065 3.06541 R76 3.09520 0.00048 0.00082 0.00145 0.00227 3.09747 A1 2.08374 -0.00000 -0.00011 0.00008 -0.00003 2.08371 A2 2.11623 0.00002 -0.00025 -0.00006 -0.00032 2.11591 A3 2.08314 -0.00002 0.00036 -0.00000 0.00035 2.08349 A4 2.08993 -0.00006 0.00021 -0.00007 0.00014 2.09008 A5 2.11967 -0.00013 -0.00011 -0.00003 -0.00014 2.11953 A6 2.07324 0.00019 -0.00010 0.00015 0.00005 2.07329 A7 2.09387 -0.00009 -0.00009 -0.00014 -0.00023 2.09364 A8 2.16018 0.00009 -0.00008 0.00044 0.00037 2.16055 A9 2.02912 -0.00000 0.00014 -0.00030 -0.00014 2.02897 A10 2.09848 0.00002 0.00026 -0.00011 0.00015 2.09863 A11 2.16548 0.00013 0.00027 -0.00000 0.00028 2.16576 A12 2.01914 -0.00014 -0.00056 0.00010 -0.00044 2.01869 A13 2.23832 0.00003 -0.00013 0.00005 -0.00006 2.23826 A14 2.01685 0.00001 0.00012 0.00011 0.00023 2.01708 A15 2.02789 -0.00004 0.00002 -0.00017 -0.00015 2.02775 A16 1.99122 -0.00009 0.00005 -0.00023 -0.00019 1.99103 A17 2.17371 0.00006 0.00026 0.00024 0.00050 2.17420 A18 2.11825 0.00003 -0.00029 -0.00002 -0.00031 2.11795 A19 1.94162 0.00082 -0.00065 0.00063 -0.00001 1.94160 A20 1.91216 -0.00097 -0.00043 -0.00042 -0.00087 1.91129 A21 1.93920 0.00054 0.00034 0.00029 0.00064 1.93984 A22 1.83964 -0.00049 0.00032 0.00006 0.00037 1.84000 A23 1.90746 -0.00004 0.00024 -0.00017 0.00010 1.90756 A24 1.92130 0.00008 0.00015 -0.00040 -0.00025 1.92105 A25 1.93252 0.00280 0.00111 0.00007 0.00118 1.93370 A26 1.93998 -0.00068 -0.00031 0.00025 -0.00006 1.93992 A27 1.91262 -0.00063 -0.00035 -0.00021 -0.00056 1.91205 A28 1.83257 -0.00067 -0.00028 -0.00012 -0.00040 1.83217 A29 1.93222 -0.00110 -0.00021 0.00024 0.00003 1.93225 A30 1.91286 0.00026 0.00004 -0.00021 -0.00017 1.91269 A31 2.07346 0.00011 -0.00045 0.00020 -0.00022 2.07324 A32 2.05781 0.00027 -0.00039 0.00042 0.00005 2.05786 A33 2.15130 -0.00038 0.00076 -0.00060 0.00017 2.15148 A34 2.02122 -0.00011 0.00006 -0.00024 -0.00017 2.02106 A35 2.32114 0.00014 -0.00006 0.00025 0.00017 2.32131 A36 1.94081 -0.00003 0.00001 -0.00001 0.00000 1.94081 A37 2.14023 -0.00002 -0.00028 -0.00014 -0.00042 2.13981 A38 2.07319 0.00001 0.00001 0.00006 0.00008 2.07327 A39 2.06839 0.00001 0.00031 0.00009 0.00040 2.06879 A40 2.21553 0.00014 -0.00014 0.00026 0.00013 2.21566 A41 1.83581 0.00001 0.00003 -0.00005 -0.00003 1.83578 A42 2.23184 -0.00015 0.00014 -0.00021 -0.00010 2.23175 A43 1.97890 -0.00058 0.00096 0.00043 0.00138 1.98028 A44 1.91652 0.00089 0.00035 0.00005 0.00039 1.91690 A45 1.91540 -0.00025 -0.00080 -0.00017 -0.00095 1.91445 A46 1.82651 -0.00005 0.00011 -0.00121 -0.00109 1.82543 A47 1.89330 0.00013 -0.00014 0.00019 0.00005 1.89335 A48 1.93168 -0.00013 -0.00045 0.00070 0.00025 1.93193 A49 2.03971 -0.00109 -0.00108 0.00023 -0.00089 2.03882 A50 1.90443 0.00035 0.00021 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-1.96940 0.00009 -0.00446 -0.00313 -0.00759 -1.97700 D156 2.18408 0.00000 -0.00423 -0.00323 -0.00746 2.17662 D157 -0.95399 -0.00031 -0.00669 -0.00373 -0.01043 -0.96442 D158 2.29129 -0.00072 -0.00408 -0.00347 -0.00756 2.28373 D159 1.13804 -0.00031 -0.00641 -0.00473 -0.01112 1.12692 D160 -1.89986 -0.00072 -0.00380 -0.00447 -0.00825 -1.90811 D161 -3.07041 0.00009 -0.00597 -0.00437 -0.01034 -3.08075 D162 0.17488 -0.00032 -0.00336 -0.00411 -0.00747 0.16741 D163 -0.13857 -0.00019 -0.00360 -0.00175 -0.00536 -0.14393 D164 -2.32558 0.00044 -0.00334 -0.00128 -0.00462 -2.33020 D165 1.93103 -0.00004 -0.00374 -0.00117 -0.00490 1.92613 D166 0.71482 -0.00037 -0.00555 -0.00416 -0.00971 0.70510 D167 -2.50245 -0.00025 -0.00502 -0.00446 -0.00948 -2.51194 D168 2.73676 -0.00057 -0.00527 -0.00409 -0.00936 2.72740 D169 -0.48051 -0.00046 -0.00474 -0.00439 -0.00913 -0.48964 D170 -1.45573 -0.00018 -0.00574 -0.00336 -0.00909 -1.46483 D171 1.61018 -0.00006 -0.00521 -0.00365 -0.00887 1.60132 D172 -0.87817 0.00006 -0.00031 0.00084 0.00050 -0.87768 D173 -3.02883 0.00069 -0.00104 0.00104 -0.00002 -3.02885 D174 1.21662 0.00007 -0.00047 0.00050 0.00001 1.21664 D175 -3.00693 0.00006 -0.00310 0.00208 -0.00067 -3.00761 D176 -0.33959 -0.00028 0.00231 -0.00155 0.00042 -0.33916 D177 0.15540 0.00001 -0.00162 -0.00031 -0.00159 0.15381 D178 2.82274 -0.00033 0.00378 -0.00393 -0.00049 2.82225 D179 -2.99109 0.00052 0.01281 0.02185 0.03466 -2.95643 D180 1.01894 -0.00088 0.01352 0.02213 0.03566 1.05460 D181 -0.76891 0.00140 0.01305 0.02127 0.03431 -0.73460 D182 -0.30936 -0.00030 -0.00319 -0.00936 -0.01255 -0.32191 D183 -2.57228 0.00061 -0.00428 -0.01020 -0.01447 -2.58675 D184 1.88979 -0.00081 -0.00341 -0.00908 -0.01249 1.87730 D185 1.86369 0.00033 0.00436 0.00057 0.00490 1.86859 D186 -0.35000 -0.00078 0.00467 0.00023 0.00490 -0.34510 D187 -2.59184 -0.00004 0.00287 0.00027 0.00318 -2.58866 D188 2.19474 -0.00123 -0.00236 -0.00072 -0.00308 2.19166 D189 -0.07997 -0.00057 -0.00320 -0.00107 -0.00428 -0.08424 D190 -2.29687 -0.00236 -0.00283 -0.00087 -0.00369 -2.30056 D191 -1.94051 -0.00074 -0.00704 -0.00743 -0.01449 -1.95500 D192 0.20386 -0.00006 -0.00752 -0.00742 -0.01495 0.18891 D193 2.43639 -0.00066 -0.00683 -0.00750 -0.01431 2.42208 D194 3.04718 0.00027 0.00269 0.00776 0.01045 3.05763 D195 -1.01450 -0.00043 0.00301 0.00819 0.01120 -1.00330 D196 1.21126 0.00086 0.00340 0.00868 0.01208 1.22334 Item Value Threshold Converged? Maximum Force 0.004328 0.002500 NO RMS Force 0.000504 0.001667 YES Maximum Displacement 0.050483 0.010000 NO RMS Displacement 0.011258 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H28N7O14P2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.298666 -4.120764 0.038124 2 6 0 1.777943 -3.448665 1.162621 3 6 0 0.099670 -3.727209 -0.528039 4 6 0 -0.137915 -2.005649 1.082542 5 6 0 4.822285 -1.591363 1.355005 6 6 0 3.125222 0.528494 -2.050079 7 6 0 -0.108695 3.597443 -0.938222 8 6 0 -4.955453 -0.966232 0.615703 9 6 0 1.064967 -2.357736 1.676995 10 6 0 3.964802 -1.198241 -1.143524 11 6 0 4.488329 -2.451674 -0.767589 12 6 0 3.938838 -0.223933 -0.140644 13 6 0 1.291085 3.614260 -0.361556 14 6 0 -3.899398 -1.393295 -0.383261 15 6 0 2.363222 4.045596 -1.371995 16 6 0 -4.167249 -2.702507 -1.166563 17 6 0 3.634559 3.421519 -0.749092 18 6 0 -2.759394 -3.402573 -1.174935 19 6 0 3.101238 2.143481 -0.064580 20 6 0 -1.862020 -2.265883 -0.645257 21 6 0 1.630912 -1.649482 2.893085 22 7 0 4.528290 -3.517999 -1.619864 23 7 0 1.230298 -0.362906 3.085445 24 7 0 4.908149 -2.625048 0.498654 25 7 0 4.345772 -0.362565 1.124767 26 7 0 3.449109 -0.707414 -2.332601 27 7 0 3.401221 0.901266 -0.742093 28 7 0 -0.600451 -2.699885 0.014206 29 8 0 2.421600 5.460983 -1.433455 30 8 0 -4.641888 -2.509754 -2.486962 31 8 0 4.121279 4.268388 0.267226 32 8 0 -2.381687 -3.876965 -2.434337 33 8 0 -1.034352 1.340848 1.723708 34 8 0 -5.548580 2.553091 1.453538 35 8 0 2.384826 -2.256501 3.636178 36 8 0 -1.551810 0.893153 -0.749422 37 8 0 -5.004816 1.599470 -0.937927 38 8 0 1.672001 2.292304 0.025169 39 8 0 -2.661414 -1.627223 0.310934 40 8 0 -1.098932 3.339291 0.091693 41 8 0 -4.571409 0.260597 1.275091 42 8 0 -3.172210 2.299206 0.829311 43 15 0 -1.683806 1.878672 0.340263 44 15 0 -4.642007 1.657527 0.490733 45 1 0 1.854037 -4.937530 -0.407355 46 1 0 2.708857 -3.736075 1.639527 47 1 0 -0.333652 -4.191952 -1.406738 48 1 0 -0.769939 -1.196897 1.425193 49 1 0 5.173248 -1.788083 2.364173 50 1 0 2.678474 1.221568 -2.750573 51 1 0 -0.352065 4.585969 -1.333963 52 1 0 -0.201807 2.844757 -1.725675 53 1 0 -5.056788 -1.698535 1.419069 54 1 0 -5.915488 -0.846819 0.105029 55 1 0 1.328821 4.296430 0.498753 56 1 0 -3.738973 -0.575560 -1.100701 57 1 0 2.154774 3.610458 -2.359587 58 1 0 -4.902590 -3.341339 -0.670241 59 1 0 4.412969 3.189534 -1.489597 60 1 0 -2.751818 -4.220353 -0.442255 61 1 0 3.540075 2.058142 0.932439 62 1 0 -1.572436 -1.575200 -1.448604 63 1 0 5.159333 -4.263814 -1.353707 64 1 0 4.476750 -3.313814 -2.609649 65 1 0 1.709937 0.129869 3.828901 66 1 0 0.835767 0.203403 2.343038 67 1 0 2.785842 5.730783 -2.291114 68 1 0 -4.406559 -1.619965 -2.799576 69 1 0 3.940862 5.181501 -0.025037 70 1 0 -3.104928 -3.631202 -3.047682 71 1 0 -1.252988 1.899282 2.490982 72 1 0 -6.079787 3.195713 0.952003 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0875034 0.0597211 0.0435455 724 basis functions, 1392 primitive gaussians, 724 cartesian basis functions 172 alpha electrons 172 beta electrons nuclear repulsion energy 6696.4008818199 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2936.12128981 A.U. after 10 cycles Convg = 0.7884D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003242758 RMS 0.000361091 Step number 56 out of a maximum of 413 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.73D+00 RLast= 9.10D-02 DXMaxT set to 5.01D-01 Eigenvalues --- 0.00150 0.00207 0.00371 0.00391 0.00458 Eigenvalues --- 0.00482 0.00711 0.00763 0.00872 0.01206 Eigenvalues --- 0.01283 0.01337 0.01438 0.01570 0.01704 Eigenvalues --- 0.01753 0.01961 0.01994 0.02024 0.02057 Eigenvalues --- 0.02092 0.02143 0.02171 0.02216 0.02226 Eigenvalues --- 0.02313 0.02325 0.02379 0.02482 0.02644 Eigenvalues --- 0.02688 0.02750 0.02864 0.03013 0.03106 Eigenvalues --- 0.03212 0.03315 0.03481 0.03606 0.03747 Eigenvalues --- 0.03790 0.03909 0.04199 0.04265 0.04482 Eigenvalues --- 0.04558 0.04698 0.04900 0.05030 0.05142 Eigenvalues --- 0.05306 0.05422 0.05437 0.05538 0.05622 Eigenvalues --- 0.05766 0.05792 0.05873 0.05945 0.06040 Eigenvalues --- 0.06169 0.06267 0.06402 0.06888 0.07028 Eigenvalues --- 0.07148 0.07943 0.08300 0.08507 0.08802 Eigenvalues --- 0.08958 0.09400 0.10183 0.11192 0.11729 Eigenvalues --- 0.11974 0.12195 0.13375 0.13884 0.14128 Eigenvalues --- 0.14246 0.14524 0.14848 0.15101 0.15616 Eigenvalues --- 0.15723 0.15926 0.15976 0.15981 0.15997 Eigenvalues --- 0.16014 0.16017 0.16047 0.16061 0.16067 Eigenvalues --- 0.16119 0.16183 0.16230 0.16268 0.16970 Eigenvalues --- 0.17146 0.17326 0.18270 0.18732 0.18875 Eigenvalues --- 0.19272 0.19562 0.19770 0.20291 0.20825 Eigenvalues --- 0.21139 0.22073 0.22387 0.22686 0.23346 Eigenvalues --- 0.23541 0.23719 0.23876 0.23989 0.24411 Eigenvalues --- 0.24828 0.24916 0.25029 0.25185 0.25226 Eigenvalues --- 0.25522 0.25791 0.26005 0.26507 0.27800 Eigenvalues --- 0.27857 0.28094 0.28904 0.29102 0.30586 Eigenvalues --- 0.31564 0.33554 0.33900 0.34015 0.34091 Eigenvalues --- 0.34191 0.34203 0.34234 0.34236 0.34289 Eigenvalues --- 0.34337 0.34415 0.34831 0.35328 0.35757 Eigenvalues --- 0.37212 0.38175 0.38896 0.39257 0.39635 Eigenvalues --- 0.40117 0.40735 0.40919 0.41469 0.41557 Eigenvalues --- 0.41649 0.43246 0.43596 0.43695 0.43766 Eigenvalues --- 0.43943 0.44002 0.44217 0.44488 0.44848 Eigenvalues --- 0.44983 0.45678 0.47410 0.49180 0.49399 Eigenvalues --- 0.50482 0.50928 0.51179 0.51189 0.51379 Eigenvalues --- 0.51656 0.52170 0.52360 0.53380 0.53819 Eigenvalues --- 0.55002 0.55817 0.56206 0.57705 0.60917 Eigenvalues --- 0.61044 0.61340 0.62774 0.63604 0.65567 Eigenvalues --- 0.66812 0.73190 0.76877 0.78659 0.81021 Eigenvalues --- 0.93911 0.94850 0.96074 0.97782 0.98642 Eigenvalues --- 0.99652 1.00620 1.39351 2.11219 7.88461 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 2.13194 -0.35542 -1.24951 0.16604 -0.15863 DIIS coeff's: 0.71296 -0.16431 -0.05013 -0.19541 0.22836 DIIS coeff's: -0.14680 0.19820 -0.07182 -0.00593 -0.04662 DIIS coeff's: 0.04794 -0.04709 0.07371 -0.10188 0.02864 DIIS coeff's: -0.01188 0.03151 -0.01385 Cosine: 0.215 > 0.000 Length: 4.153 GDIIS step was calculated using 23 of the last 23 vectors. Iteration 1 RMS(Cart)= 0.02072817 RMS(Int)= 0.00028899 Iteration 2 RMS(Cart)= 0.00110021 RMS(Int)= 0.00011231 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00011231 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63609 -0.00020 0.00080 -0.00066 0.00014 2.63623 R2 2.61372 -0.00007 -0.00027 0.00012 -0.00015 2.61356 R3 2.04754 -0.00013 -0.00039 0.00006 -0.00033 2.04721 R4 2.64767 -0.00026 -0.00006 -0.00037 -0.00042 2.64725 R5 2.04985 -0.00022 -0.00006 -0.00013 -0.00018 2.04967 R6 2.56307 0.00020 0.00055 0.00024 0.00079 2.56386 R7 2.04917 0.00006 0.00022 -0.00007 0.00015 2.04932 R8 2.62139 -0.00015 -0.00083 0.00085 0.00003 2.62141 R9 2.56143 -0.00012 -0.00087 0.00080 -0.00007 2.56136 R10 2.04488 -0.00012 -0.00030 0.00003 -0.00028 2.04460 R11 2.54181 0.00019 -0.00000 0.00018 0.00017 2.54198 R12 2.52829 -0.00024 -0.00004 -0.00011 -0.00015 2.52814 R13 2.05302 0.00005 0.00030 -0.00017 0.00013 2.05315 R14 2.47272 0.00015 0.00012 0.00036 0.00048 2.47320 R15 2.62254 -0.00030 0.00002 -0.00046 -0.00046 2.62208 R16 2.04460 0.00005 0.00017 -0.00006 0.00011 2.04471 R17 2.86106 -0.00021 -0.00003 -0.00068 -0.00071 2.86034 R18 2.74364 0.00038 -0.00128 -0.00011 -0.00139 2.74225 R19 2.06406 -0.00004 -0.00007 0.00004 -0.00003 2.06403 R20 2.06602 0.00007 0.00011 0.00007 0.00017 2.06620 R21 2.86315 -0.00019 0.00013 0.00014 0.00026 2.86341 R22 2.73024 0.00002 -0.00067 0.00035 -0.00032 2.72992 R23 2.06312 0.00001 0.00001 -0.00006 -0.00005 2.06308 R24 2.06726 0.00001 0.00007 0.00006 0.00013 2.06739 R25 2.86641 -0.00019 0.00045 -0.00018 0.00026 2.86667 R26 2.66344 0.00006 0.00042 0.00007 0.00050 2.66394 R27 2.64272 -0.00002 -0.00044 0.00007 -0.00037 2.64235 R28 2.61899 -0.00002 0.00025 -0.00005 0.00021 2.61920 R29 2.58072 0.00027 -0.00010 0.00036 0.00026 2.58098 R30 2.54214 -0.00000 0.00001 0.00006 0.00006 2.54220 R31 2.52551 0.00003 0.00012 -0.00013 -0.00001 2.52550 R32 2.61633 -0.00004 0.00027 -0.00016 0.00010 2.61643 R33 2.90091 -0.00011 -0.00073 0.00009 -0.00063 2.90028 R34 2.70054 0.00047 -0.00027 0.00084 0.00057 2.70111 R35 2.07604 -0.00007 0.00025 -0.00033 -0.00009 2.07596 R36 2.92715 -0.00010 0.00086 -0.00093 -0.00006 2.92709 R37 2.71834 -0.00016 0.00058 0.00008 0.00066 2.71900 R38 2.07797 0.00003 -0.00014 -0.00002 -0.00016 2.07781 R39 2.92375 -0.00038 0.00042 -0.00039 0.00004 2.92379 R40 2.67949 -0.00011 -0.00018 -0.00019 -0.00038 2.67911 R41 2.07710 0.00004 0.00016 0.00003 0.00018 2.07728 R42 2.97127 0.00000 0.00056 -0.00060 -0.00004 2.97124 R43 2.67641 0.00007 0.00095 -0.00030 0.00065 2.67706 R44 2.06592 -0.00000 -0.00004 -0.00014 -0.00019 2.06574 R45 2.91922 -0.00024 -0.00035 0.00026 -0.00011 2.91912 R46 2.66377 -0.00003 -0.00016 0.00020 0.00004 2.66381 R47 2.07706 0.00004 0.00011 -0.00012 -0.00001 2.07704 R48 2.91404 0.00015 -0.00151 0.00150 -0.00002 2.91402 R49 2.64143 -0.00004 -0.00053 -0.00002 -0.00055 2.64088 R50 2.07495 0.00000 -0.00008 0.00012 0.00004 2.07499 R51 2.73333 0.00039 0.00091 0.00054 0.00144 2.73477 R52 2.72076 0.00010 -0.00189 0.00004 -0.00185 2.71891 R53 2.06483 0.00003 0.00023 -0.00005 0.00018 2.06501 R54 2.81233 -0.00035 0.00035 -0.00025 0.00010 2.81244 R55 2.64644 0.00011 0.00013 0.00025 0.00038 2.64682 R56 2.07549 0.00010 0.00054 -0.00004 0.00050 2.07599 R57 2.57223 -0.00052 -0.00039 -0.00011 -0.00050 2.57173 R58 2.30597 0.00022 -0.00013 0.00019 0.00006 2.30602 R59 1.91348 0.00012 -0.00004 0.00015 0.00011 1.91358 R60 1.91229 0.00014 0.00005 0.00012 0.00017 1.91246 R61 1.91377 0.00006 0.00005 0.00018 0.00023 1.91400 R62 1.91556 -0.00015 0.00020 0.00002 0.00022 1.91578 R63 1.83317 0.00001 0.00004 0.00006 0.00010 1.83328 R64 1.83686 0.00006 0.00038 -0.00010 0.00029 1.83715 R65 1.84357 0.00003 -0.00017 0.00007 -0.00010 1.84346 R66 1.85123 0.00031 -0.00014 0.00050 0.00037 1.85160 R67 3.06169 -0.00021 0.00116 -0.00025 0.00091 3.06259 R68 1.84029 0.00002 0.00034 -0.00022 0.00012 1.84041 R69 3.01818 0.00030 0.00047 0.00013 0.00060 3.01878 R70 1.83866 0.00001 0.00032 -0.00008 0.00024 1.83890 R71 2.78764 0.00009 0.00015 0.00012 0.00027 2.78792 R72 2.78763 -0.00010 -0.00034 -0.00012 -0.00047 2.78716 R73 3.01011 0.00076 -0.00056 0.00006 -0.00049 3.00962 R74 3.03041 -0.00010 -0.00162 -0.00011 -0.00172 3.02869 R75 3.06541 0.00172 0.00243 0.00078 0.00321 3.06863 R76 3.09747 -0.00004 0.00276 0.00058 0.00334 3.10082 A1 2.08371 0.00004 0.00005 0.00011 0.00016 2.08387 A2 2.11591 0.00003 0.00006 -0.00012 -0.00006 2.11585 A3 2.08349 -0.00007 -0.00009 0.00001 -0.00009 2.08340 A4 2.09008 -0.00002 -0.00047 0.00009 -0.00037 2.08970 A5 2.11953 -0.00009 -0.00017 -0.00035 -0.00054 2.11900 A6 2.07329 0.00011 0.00077 0.00014 0.00090 2.07419 A7 2.09364 -0.00005 -0.00016 0.00022 0.00006 2.09371 A8 2.16055 -0.00001 0.00110 -0.00088 0.00022 2.16077 A9 2.02897 0.00006 -0.00094 0.00066 -0.00028 2.02869 A10 2.09863 -0.00002 0.00038 -0.00036 0.00003 2.09866 A11 2.16576 0.00009 -0.00007 -0.00034 -0.00045 2.16531 A12 2.01869 -0.00007 -0.00025 0.00069 0.00041 2.01910 A13 2.23826 0.00002 0.00004 -0.00021 -0.00019 2.23807 A14 2.01708 -0.00001 0.00021 0.00004 0.00024 2.01732 A15 2.02775 -0.00001 -0.00020 0.00016 -0.00004 2.02771 A16 1.99103 0.00000 -0.00032 0.00001 -0.00033 1.99070 A17 2.17420 -0.00002 0.00054 -0.00020 0.00036 2.17457 A18 2.11795 0.00002 -0.00023 0.00018 -0.00003 2.11792 A19 1.94160 0.00064 0.00198 -0.00132 0.00065 1.94226 A20 1.91129 -0.00067 -0.00245 0.00115 -0.00130 1.90999 A21 1.93984 0.00031 0.00164 -0.00032 0.00132 1.94116 A22 1.84000 -0.00042 -0.00104 0.00071 -0.00033 1.83967 A23 1.90756 0.00003 0.00047 -0.00027 0.00018 1.90774 A24 1.92105 0.00007 -0.00075 0.00012 -0.00063 1.92043 A25 1.93370 0.00130 0.00063 -0.00111 -0.00048 1.93322 A26 1.93992 -0.00050 0.00048 -0.00026 0.00022 1.94014 A27 1.91205 -0.00012 -0.00165 0.00130 -0.00035 1.91170 A28 1.83217 -0.00022 0.00020 0.00009 0.00030 1.83247 A29 1.93225 -0.00059 0.00056 0.00000 0.00057 1.93282 A30 1.91269 0.00011 -0.00012 -0.00009 -0.00022 1.91247 A31 2.07324 0.00013 0.00021 0.00018 0.00040 2.07364 A32 2.05786 0.00002 0.00136 -0.00097 0.00035 2.05821 A33 2.15148 -0.00015 -0.00157 0.00076 -0.00085 2.15062 A34 2.02106 -0.00007 -0.00015 -0.00029 -0.00045 2.02061 A35 2.32131 0.00010 0.00007 0.00052 0.00059 2.32190 A36 1.94081 -0.00003 0.00009 -0.00024 -0.00015 1.94067 A37 2.13981 0.00005 -0.00050 0.00026 -0.00024 2.13957 A38 2.07327 0.00001 -0.00021 0.00020 -0.00002 2.07325 A39 2.06879 -0.00006 0.00078 -0.00053 0.00025 2.06904 A40 2.21566 0.00008 0.00040 0.00015 0.00056 2.21622 A41 1.83578 -0.00000 -0.00011 0.00019 0.00007 1.83584 A42 2.23175 -0.00008 -0.00031 -0.00034 -0.00063 2.23111 A43 1.98028 -0.00052 0.00158 0.00023 0.00183 1.98211 A44 1.91690 0.00065 0.00069 -0.00051 0.00018 1.91708 A45 1.91445 -0.00009 -0.00089 0.00019 -0.00070 1.91375 A46 1.82543 -0.00001 -0.00094 0.00003 -0.00094 1.82449 A47 1.89335 0.00008 -0.00025 0.00058 0.00034 1.89369 A48 1.93193 -0.00011 -0.00019 -0.00055 -0.00074 1.93119 A49 2.03882 -0.00055 -0.00169 0.00063 -0.00105 2.03778 A50 1.90447 0.00000 -0.00014 -0.00004 -0.00019 1.90427 A51 1.89891 0.00037 0.00078 -0.00108 -0.00030 1.89861 A52 1.82907 0.00016 0.00079 0.00075 0.00152 1.83059 A53 1.90058 0.00000 0.00061 -0.00043 0.00019 1.90077 A54 1.88624 0.00004 -0.00030 0.00024 -0.00007 1.88617 A55 1.76762 -0.00003 -0.00138 0.00030 -0.00110 1.76652 A56 1.91534 -0.00002 0.00011 -0.00040 -0.00028 1.91506 A57 1.92595 0.00003 0.00008 -0.00033 -0.00024 1.92571 A58 1.96737 -0.00018 0.00070 -0.00024 0.00046 1.96783 A59 1.93680 0.00020 0.00042 0.00002 0.00044 1.93724 A60 1.94340 -0.00000 -0.00003 0.00059 0.00055 1.94395 A61 1.79690 0.00004 0.00031 -0.00016 0.00010 1.79700 A62 1.99805 0.00006 -0.00044 0.00049 0.00005 1.99810 A63 1.96127 -0.00004 0.00095 0.00060 0.00157 1.96284 A64 1.93446 -0.00008 -0.00084 -0.00028 -0.00112 1.93334 A65 1.92251 -0.00013 0.00036 -0.00049 -0.00014 1.92237 A66 1.85185 0.00012 -0.00029 -0.00021 -0.00048 1.85137 A67 1.80125 0.00021 -0.00094 0.00062 -0.00036 1.80089 A68 1.90887 -0.00014 0.00034 -0.00085 -0.00050 1.90837 A69 1.97777 -0.00000 0.00017 -0.00010 0.00008 1.97785 A70 1.87210 -0.00010 -0.00094 0.00032 -0.00061 1.87149 A71 1.94810 -0.00004 0.00019 0.00035 0.00055 1.94865 A72 1.94767 0.00007 0.00098 -0.00026 0.00070 1.94838 A73 1.76301 -0.00014 -0.00060 0.00026 -0.00040 1.76261 A74 1.97998 0.00003 0.00092 -0.00212 -0.00121 1.97877 A75 1.91159 -0.00005 -0.00029 -0.00082 -0.00111 1.91047 A76 1.98494 0.00013 0.00137 0.00136 0.00276 1.98770 A77 1.89208 0.00004 -0.00127 0.00099 -0.00027 1.89180 A78 1.92472 -0.00002 -0.00024 0.00036 0.00013 1.92484 A79 2.01680 -0.00071 -0.00063 0.00036 -0.00025 2.01655 A80 1.85961 0.00002 -0.00024 0.00015 -0.00014 1.85947 A81 1.90740 0.00007 0.00064 -0.00027 0.00037 1.90777 A82 1.90060 0.00058 0.00020 -0.00032 -0.00011 1.90049 A83 1.85151 0.00004 -0.00075 -0.00049 -0.00125 1.85026 A84 1.92824 0.00001 0.00088 0.00062 0.00151 1.92975 A85 2.01590 -0.00043 0.00047 -0.00143 -0.00094 2.01496 A86 1.81163 0.00011 -0.00002 -0.00024 -0.00029 1.81134 A87 1.94523 -0.00005 -0.00003 0.00013 0.00011 1.94534 A88 1.89054 -0.00006 -0.00134 0.00152 0.00018 1.89072 A89 1.85876 0.00038 0.00046 0.00023 0.00069 1.85945 A90 1.94242 0.00004 0.00039 -0.00017 0.00024 1.94267 A91 2.03178 0.00009 -0.00035 0.00071 0.00034 2.03212 A92 2.07884 -0.00018 0.00042 -0.00108 -0.00069 2.07815 A93 2.17240 0.00009 -0.00007 0.00040 0.00030 2.17270 A94 2.01452 0.00004 0.00056 0.00005 0.00058 2.01511 A95 2.03910 0.00002 -0.00119 0.00060 -0.00062 2.03848 A96 2.02357 -0.00005 -0.00039 -0.00015 -0.00058 2.02299 A97 2.00896 0.00014 -0.00361 0.00002 -0.00480 2.00416 A98 2.14017 -0.00015 -0.00032 -0.00146 -0.00296 2.13721 A99 2.03774 -0.00009 -0.00349 -0.00075 -0.00560 2.03213 A100 2.07180 -0.00003 0.00016 -0.00001 0.00014 2.07194 A101 1.94621 -0.00001 -0.00024 0.00019 -0.00006 1.94615 A102 1.81456 -0.00004 0.00011 0.00002 0.00013 1.81470 A103 1.84249 0.00007 0.00022 0.00002 0.00027 1.84276 A104 2.25353 0.00034 0.00114 0.00173 0.00295 2.25648 A105 2.18343 -0.00039 -0.00130 -0.00146 -0.00267 2.18076 A106 2.12575 -0.00009 -0.00004 -0.00039 -0.00043 2.12533 A107 2.07294 0.00014 -0.00055 -0.00010 -0.00067 2.07227 A108 2.08193 -0.00005 0.00072 0.00040 0.00110 2.08303 A109 1.90859 -0.00000 -0.00043 0.00002 -0.00041 1.90818 A110 1.92121 0.00001 -0.00065 0.00078 0.00014 1.92134 A111 1.85716 0.00006 0.00055 0.00025 0.00080 1.85796 A112 1.85404 0.00014 0.00008 0.00052 0.00060 1.85464 A113 1.97405 -0.00010 -0.00078 0.00012 -0.00066 1.97339 A114 1.94927 0.00002 0.00039 0.00049 0.00088 1.95015 A115 1.92128 -0.00025 0.00019 -0.00043 -0.00031 1.92096 A116 1.80896 -0.00013 0.00119 -0.00049 0.00069 1.80965 A117 2.12254 0.00324 0.00068 -0.00079 -0.00011 2.12243 A118 2.09991 -0.00056 -0.00066 -0.00050 -0.00115 2.09875 A119 2.29029 0.00257 -0.00508 -0.00075 -0.00583 2.28447 A120 1.95316 -0.00004 0.00046 0.00034 0.00080 1.95396 A121 1.86550 0.00039 0.00361 -0.00029 0.00331 1.86881 A122 1.76851 0.00048 -0.00442 -0.00080 -0.00522 1.76329 A123 2.05384 0.00067 -0.00108 0.00014 -0.00093 2.05291 A124 2.06917 0.00024 0.00214 -0.00023 0.00192 2.07109 A125 1.71756 -0.00185 -0.00104 0.00071 -0.00032 1.71724 A126 2.05589 -0.00001 0.00181 -0.00059 0.00122 2.05711 A127 1.79117 -0.00051 -0.00276 -0.00003 -0.00278 1.78838 A128 1.73651 -0.00073 0.00075 0.00125 0.00199 1.73850 A129 2.03783 -0.00021 0.00208 0.00058 0.00266 2.04049 A130 2.02195 0.00015 0.00021 -0.00018 0.00003 2.02197 A131 1.77268 0.00136 -0.00304 -0.00100 -0.00404 1.76863 D1 -0.03741 -0.00008 0.00119 -0.00302 -0.00183 -0.03924 D2 3.13030 -0.00001 -0.00368 0.00237 -0.00131 3.12899 D3 3.09100 -0.00008 0.00178 -0.00237 -0.00061 3.09039 D4 -0.02448 -0.00000 -0.00309 0.00302 -0.00008 -0.02456 D5 -0.00463 -0.00008 -0.00206 0.00115 -0.00092 -0.00555 D6 3.13058 0.00001 -0.00212 0.00058 -0.00155 3.12902 D7 -3.13329 -0.00009 -0.00262 0.00051 -0.00212 -3.13541 D8 0.00192 0.00001 -0.00269 -0.00005 -0.00275 -0.00083 D9 0.04608 0.00023 0.00231 0.00197 0.00429 0.05037 D10 -3.13171 0.00021 0.00005 0.00110 0.00113 -3.13058 D11 -3.12093 0.00015 0.00703 -0.00329 0.00376 -3.11717 D12 -0.01554 0.00014 0.00478 -0.00416 0.00060 -0.01494 D13 0.03884 0.00010 -0.00066 0.00183 0.00118 0.04002 D14 3.10300 0.00019 0.00073 0.00060 0.00131 3.10431 D15 -3.09683 0.00002 -0.00060 0.00237 0.00177 -3.09507 D16 -0.03267 0.00010 0.00078 0.00114 0.00189 -0.03078 D17 -0.01316 -0.00021 -0.00503 0.00096 -0.00407 -0.01723 D18 -3.11649 -0.00020 -0.00266 0.00192 -0.00076 -3.11725 D19 3.11225 -0.00013 -0.00496 -0.00002 -0.00497 3.10728 D20 0.00892 -0.00012 -0.00258 0.00093 -0.00166 0.00726 D21 -0.02974 0.00005 0.00426 -0.00290 0.00136 -0.02838 D22 -3.09352 -0.00005 0.00299 -0.00164 0.00131 -3.09221 D23 3.12673 -0.00002 0.00416 -0.00199 0.00220 3.12892 D24 0.06295 -0.00012 0.00290 -0.00073 0.00215 0.06510 D25 0.01355 -0.00003 0.00131 -0.00173 -0.00043 0.01312 D26 3.13931 0.00001 0.00327 -0.00233 0.00094 3.14025 D27 -0.01368 0.00008 0.00383 0.00211 0.00595 -0.00773 D28 -3.13936 0.00004 0.00186 0.00271 0.00457 -3.13479 D29 0.00719 -0.00009 0.00112 -0.00152 -0.00040 0.00680 D30 -3.13171 -0.00013 0.00051 0.00020 0.00072 -3.13100 D31 -0.01344 -0.00003 -0.00085 0.00081 -0.00004 -0.01348 D32 -3.06458 -0.00031 -0.00437 -0.00248 -0.00681 -3.07139 D33 3.12556 0.00001 -0.00025 -0.00085 -0.00111 3.12445 D34 0.07442 -0.00028 -0.00377 -0.00414 -0.00788 0.06654 D35 -3.02289 0.00075 0.00132 -0.00045 0.00087 -3.02202 D36 1.22451 0.00065 0.00107 -0.00029 0.00079 1.22530 D37 -0.90251 0.00043 0.00144 0.00060 0.00205 -0.90046 D38 -0.99595 0.00020 -0.00029 0.00034 0.00005 -0.99589 D39 -3.03173 0.00010 -0.00054 0.00050 -0.00003 -3.03176 D40 1.12443 -0.00012 -0.00016 0.00139 0.00123 1.12567 D41 1.13033 0.00004 -0.00179 0.00105 -0.00074 1.12958 D42 -0.90546 -0.00006 -0.00204 0.00121 -0.00083 -0.90629 D43 -3.03248 -0.00028 -0.00166 0.00210 0.00043 -3.03205 D44 -1.69748 -0.00125 0.02078 0.00231 0.02309 -1.67439 D45 2.51544 -0.00054 0.02327 0.00122 0.02450 2.53994 D46 0.45111 -0.00040 0.02450 0.00083 0.02532 0.47644 D47 3.13531 0.00017 -0.00224 -0.00135 -0.00359 3.13171 D48 1.06601 0.00033 -0.00201 -0.00272 -0.00473 1.06128 D49 -0.98826 0.00007 -0.00199 -0.00237 -0.00437 -0.99262 D50 1.10527 -0.00006 -0.00319 -0.00062 -0.00381 1.10146 D51 -0.96403 0.00010 -0.00296 -0.00199 -0.00494 -0.96897 D52 -3.01829 -0.00016 -0.00294 -0.00163 -0.00458 -3.02287 D53 -1.01106 0.00021 -0.00223 -0.00121 -0.00344 -1.01450 D54 -3.08036 0.00037 -0.00200 -0.00258 -0.00457 -3.08493 D55 1.14856 0.00011 -0.00198 -0.00222 -0.00421 1.14435 D56 1.28767 0.00059 -0.00198 0.00002 -0.00196 1.28571 D57 -2.89988 0.00055 -0.00094 -0.00083 -0.00177 -2.90165 D58 -0.83734 0.00026 -0.00068 -0.00088 -0.00157 -0.83891 D59 2.74300 0.00014 -0.00802 0.00506 -0.00297 2.74003 D60 -0.41729 0.00010 -0.01199 0.00659 -0.00541 -0.42270 D61 -0.43654 0.00013 -0.01038 0.00413 -0.00625 -0.44279 D62 2.68635 0.00009 -0.01435 0.00566 -0.00869 2.67766 D63 3.09337 0.00008 0.00793 -0.00116 0.00675 3.10013 D64 0.00760 0.00004 0.00673 0.00037 0.00709 0.01469 D65 -0.04443 0.00003 0.00702 0.00243 0.00944 -0.03499 D66 -3.13021 -0.00001 0.00582 0.00396 0.00978 -3.12043 D67 -0.00941 0.00002 -0.00138 0.00016 -0.00122 -0.01063 D68 3.13474 -0.00024 -0.00021 0.00159 0.00138 3.13612 D69 3.12921 0.00006 -0.00067 -0.00266 -0.00332 3.12589 D70 -0.00982 -0.00020 0.00050 -0.00123 -0.00073 -0.01055 D71 3.13982 0.00023 -0.00011 -0.00179 -0.00190 3.13792 D72 0.00189 0.00018 -0.00098 0.00168 0.00069 0.00258 D73 2.83478 -0.00004 -0.00565 0.00369 -0.00194 2.83284 D74 0.36411 -0.00004 -0.00389 0.00304 -0.00087 0.36324 D75 -0.36249 0.00000 -0.00449 0.00218 -0.00229 -0.36478 D76 -2.83317 -0.00000 -0.00273 0.00153 -0.00121 -2.83438 D77 -0.00945 -0.00003 -0.00677 0.00031 -0.00648 -0.01592 D78 -3.09752 -0.00007 -0.00788 0.00176 -0.00614 -3.10366 D79 0.01153 -0.00007 -0.00363 -0.00126 -0.00488 0.00664 D80 -3.13319 0.00024 -0.00505 -0.00301 -0.00805 -3.14124 D81 0.01324 0.00013 0.00017 0.00029 0.00046 0.01370 D82 3.06907 0.00045 0.00357 0.00361 0.00722 3.07628 D83 -3.12576 -0.00013 0.00134 0.00174 0.00308 -3.12268 D84 -0.06994 0.00019 0.00474 0.00506 0.00984 -0.06010 D85 -2.74770 -0.00059 -0.00517 0.00103 -0.00414 -2.75184 D86 1.45258 -0.00036 -0.00529 0.00132 -0.00397 1.44861 D87 -0.69533 -0.00036 -0.00538 0.00107 -0.00431 -0.69964 D88 -0.65896 -0.00008 -0.00409 0.00055 -0.00353 -0.66249 D89 -2.74186 0.00015 -0.00421 0.00084 -0.00336 -2.74522 D90 1.39342 0.00014 -0.00430 0.00059 -0.00370 1.38971 D91 1.40334 -0.00018 -0.00492 0.00021 -0.00471 1.39863 D92 -0.67956 0.00005 -0.00504 0.00050 -0.00454 -0.68410 D93 -2.82747 0.00005 -0.00512 0.00025 -0.00488 -2.83235 D94 2.64412 -0.00017 0.00385 0.00148 0.00533 2.64946 D95 0.51332 0.00011 0.00216 0.00147 0.00362 0.51693 D96 -1.52250 0.00007 0.00306 0.00103 0.00409 -1.51841 D97 -2.41829 0.00023 0.01042 -0.00196 0.00845 -2.40983 D98 1.76382 0.00026 0.01152 -0.00178 0.00973 1.77355 D99 -0.35029 0.00008 0.01146 -0.00234 0.00911 -0.34118 D100 -0.30869 0.00002 0.00975 -0.00107 0.00870 -0.30000 D101 -2.40977 0.00005 0.01086 -0.00089 0.00998 -2.39980 D102 1.75930 -0.00013 0.01079 -0.00145 0.00936 1.76866 D103 1.70613 0.00014 0.01009 -0.00061 0.00948 1.71561 D104 -0.39495 0.00017 0.01119 -0.00043 0.01075 -0.38419 D105 -2.50906 -0.00001 0.01112 -0.00099 0.01014 -2.49892 D106 2.93862 -0.00064 -0.00850 0.00188 -0.00663 2.93199 D107 0.74244 -0.00008 -0.00687 0.00068 -0.00619 0.73625 D108 -1.28233 -0.00017 -0.00784 0.00070 -0.00713 -1.28946 D109 0.55804 0.00006 0.00470 -0.00216 0.00253 0.56058 D110 -1.43039 0.00013 0.00609 -0.00247 0.00361 -1.42678 D111 2.66776 0.00014 0.00442 -0.00140 0.00301 2.67077 D112 2.60334 -0.00006 0.00435 -0.00256 0.00178 2.60512 D113 0.61491 0.00001 0.00573 -0.00288 0.00286 0.61776 D114 -1.57012 0.00002 0.00406 -0.00180 0.00226 -1.56787 D115 -1.48642 -0.00004 0.00517 -0.00195 0.00321 -1.48321 D116 2.80832 0.00002 0.00655 -0.00227 0.00429 2.81262 D117 0.62330 0.00004 0.00488 -0.00119 0.00369 0.62699 D118 -2.72033 -0.00014 -0.00725 -0.00680 -0.01406 -2.73439 D119 1.60710 0.00001 -0.00603 -0.00679 -0.01281 1.59430 D120 -0.58274 -0.00011 -0.00709 -0.00709 -0.01419 -0.59693 D121 -0.18552 -0.00002 -0.00889 0.00101 -0.00786 -0.19338 D122 -2.31639 -0.00010 -0.01060 0.00027 -0.01031 -2.32670 D123 1.80812 -0.00006 -0.01073 0.00194 -0.00877 1.79934 D124 1.95868 0.00003 -0.00969 0.00135 -0.00832 1.95036 D125 -0.17218 -0.00004 -0.01140 0.00062 -0.01078 -0.18296 D126 -2.33087 -0.00000 -0.01153 0.00229 -0.00924 -2.34010 D127 -2.28044 0.00006 -0.01031 0.00063 -0.00968 -2.29012 D128 1.87188 -0.00002 -0.01203 -0.00011 -0.01213 1.85974 D129 -0.28680 0.00002 -0.01215 0.00156 -0.01059 -0.29740 D130 0.37571 -0.00001 0.00325 0.00337 0.00662 0.38234 D131 -1.64717 -0.00005 0.00379 0.00344 0.00724 -1.63993 D132 2.54906 0.00008 0.00401 0.00431 0.00830 2.55736 D133 1.83542 0.00037 -0.00404 0.00306 -0.00098 1.83444 D134 -0.27819 0.00006 -0.00371 0.00314 -0.00057 -0.27877 D135 -2.36184 -0.00000 -0.00496 0.00247 -0.00249 -2.36433 D136 -2.43285 0.00026 -0.00447 0.00252 -0.00195 -2.43480 D137 1.73672 -0.00004 -0.00414 0.00260 -0.00155 1.73518 D138 -0.34693 -0.00010 -0.00539 0.00193 -0.00346 -0.35039 D139 -0.29436 0.00026 -0.00377 0.00262 -0.00114 -0.29550 D140 -2.40797 -0.00004 -0.00344 0.00270 -0.00074 -2.40871 D141 1.79156 -0.00011 -0.00469 0.00203 -0.00265 1.78891 D142 -0.60606 0.00002 -0.00634 -0.00144 -0.00780 -0.61386 D143 -2.54814 -0.00011 -0.00495 -0.00191 -0.00684 -2.55498 D144 1.59629 -0.00004 -0.00517 -0.00239 -0.00756 1.58873 D145 2.70881 -0.00023 0.00401 0.00019 0.00421 2.71302 D146 0.64218 0.00000 0.00543 -0.00075 0.00468 0.64686 D147 -1.45022 -0.00008 0.00498 -0.00048 0.00451 -1.44571 D148 -1.44698 -0.00022 0.00538 -0.00151 0.00389 -1.44309 D149 2.76958 0.00002 0.00680 -0.00245 0.00436 2.77394 D150 0.67717 -0.00007 0.00635 -0.00217 0.00419 0.68136 D151 0.70056 -0.00013 0.00511 0.00062 0.00573 0.70629 D152 -1.36607 0.00010 0.00653 -0.00032 0.00621 -1.35986 D153 2.82471 0.00002 0.00608 -0.00005 0.00604 2.83075 D154 0.02513 -0.00000 0.01737 -0.00161 0.01575 0.04088 D155 -1.97700 0.00007 0.01664 -0.00142 0.01522 -1.96178 D156 2.17662 -0.00006 0.01746 -0.00395 0.01351 2.19013 D157 -0.96442 -0.00023 -0.01131 -0.00473 -0.01602 -0.98044 D158 2.28373 -0.00060 -0.01550 -0.00872 -0.02420 2.25953 D159 1.12692 -0.00024 -0.01190 -0.00454 -0.01645 1.11046 D160 -1.90811 -0.00061 -0.01609 -0.00853 -0.02463 -1.93274 D161 -3.08075 0.00009 -0.01117 -0.00425 -0.01542 -3.09616 D162 0.16741 -0.00028 -0.01536 -0.00824 -0.02360 0.14381 D163 -0.14393 -0.00012 0.00110 -0.00294 -0.00183 -0.14576 D164 -2.33020 0.00038 0.00190 -0.00328 -0.00137 -2.33157 D165 1.92613 -0.00002 0.00220 -0.00285 -0.00065 1.92547 D166 0.70510 -0.00018 -0.00143 -0.00177 -0.00318 0.70192 D167 -2.51194 -0.00010 -0.00014 -0.00300 -0.00313 -2.51506 D168 2.72740 -0.00034 -0.00209 -0.00187 -0.00398 2.72342 D169 -0.48964 -0.00026 -0.00080 -0.00311 -0.00393 -0.49357 D170 -1.46483 -0.00012 -0.00209 -0.00114 -0.00322 -1.46805 D171 1.60132 -0.00003 -0.00080 -0.00237 -0.00316 1.59815 D172 -0.87768 0.00006 0.00038 0.00063 0.00104 -0.87664 D173 -3.02885 0.00053 0.00052 0.00167 0.00220 -3.02664 D174 1.21664 0.00008 0.00054 0.00057 0.00112 1.21776 D175 -3.00761 0.00004 0.00339 0.00316 0.00628 -3.00133 D176 -0.33916 -0.00022 -0.02311 -0.00206 -0.02489 -0.36406 D177 0.15381 0.00008 0.00760 0.00156 0.00888 0.16268 D178 2.82225 -0.00018 -0.01891 -0.00366 -0.02229 2.79996 D179 -2.95643 0.00046 0.05819 0.02075 0.07894 -2.87749 D180 1.05460 -0.00069 0.05644 0.02053 0.07696 1.13156 D181 -0.73460 0.00103 0.05814 0.02013 0.07828 -0.65632 D182 -0.32191 -0.00029 -0.02806 -0.01006 -0.03813 -0.36004 D183 -2.58675 0.00045 -0.02979 -0.01038 -0.04017 -2.62692 D184 1.87730 -0.00066 -0.02616 -0.00967 -0.03582 1.84147 D185 1.86859 0.00021 -0.03046 -0.00011 -0.03057 1.83801 D186 -0.34510 -0.00059 -0.03344 -0.00044 -0.03387 -0.37897 D187 -2.58866 0.00016 -0.03472 -0.00079 -0.03551 -2.62417 D188 2.19166 -0.00075 0.00139 -0.00214 -0.00077 2.19089 D189 -0.08424 -0.00015 -0.00018 -0.00175 -0.00194 -0.08618 D190 -2.30056 -0.00128 0.00060 -0.00110 -0.00048 -2.30105 D191 -1.95500 -0.00039 -0.01975 -0.00593 -0.02567 -1.98067 D192 0.18891 0.00007 -0.02134 -0.00625 -0.02757 0.16134 D193 2.42208 -0.00042 -0.02219 -0.00564 -0.02786 2.39422 D194 3.05763 0.00040 0.02273 0.00692 0.02965 3.08728 D195 -1.00330 -0.00006 0.02567 0.00701 0.03267 -0.97063 D196 1.22334 0.00081 0.02612 0.00686 0.03298 1.25632 Item Value Threshold Converged? Maximum Force 0.003243 0.002500 NO RMS Force 0.000361 0.001667 YES Maximum Displacement 0.108549 0.010000 NO RMS Displacement 0.021131 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H28N7O14P2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.288285 -4.133114 0.060899 2 6 0 1.772413 -3.451896 1.177898 3 6 0 0.090688 -3.739480 -0.507964 4 6 0 -0.136771 -2.000627 1.085488 5 6 0 4.834974 -1.583391 1.349148 6 6 0 3.114066 0.525802 -2.050864 7 6 0 -0.116421 3.605707 -0.954548 8 6 0 -4.959415 -0.968712 0.619046 9 6 0 1.066560 -2.350989 1.680084 10 6 0 3.979220 -1.192110 -1.150685 11 6 0 4.518992 -2.439893 -0.777954 12 6 0 3.941516 -0.221202 -0.145159 13 6 0 1.278283 3.613174 -0.366486 14 6 0 -3.902973 -1.395681 -0.379759 15 6 0 2.361874 4.048103 -1.362561 16 6 0 -4.170211 -2.706950 -1.159758 17 6 0 3.624504 3.418606 -0.727473 18 6 0 -2.764650 -3.411613 -1.156983 19 6 0 3.080806 2.136482 -0.059083 20 6 0 -1.865413 -2.271837 -0.637230 21 6 0 1.637595 -1.631541 2.887366 22 7 0 4.579078 -3.501153 -1.635578 23 7 0 1.247644 -0.339602 3.063093 24 7 0 4.933931 -2.613601 0.489886 25 7 0 4.349525 -0.357961 1.120102 26 7 0 3.454111 -0.705116 -2.337342 27 7 0 3.387653 0.898326 -0.742558 28 7 0 -0.604476 -2.703474 0.025109 29 8 0 2.422545 5.463528 -1.415785 30 8 0 -4.634728 -2.517683 -2.484623 31 8 0 4.097239 4.257743 0.301809 32 8 0 -2.388213 -3.902838 -2.409972 33 8 0 -1.014196 1.338362 1.690251 34 8 0 -5.550249 2.546993 1.456050 35 8 0 2.384050 -2.236403 3.639740 36 8 0 -1.566251 0.899131 -0.778172 37 8 0 -4.999229 1.597195 -0.936409 38 8 0 1.651728 2.286773 0.013364 39 8 0 -2.663649 -1.624595 0.314441 40 8 0 -1.116223 3.344444 0.064241 41 8 0 -4.574515 0.257322 1.279043 42 8 0 -3.168826 2.288317 0.838499 43 15 0 -1.686054 1.879084 0.318118 44 15 0 -4.641705 1.652668 0.493430 45 1 0 1.838347 -4.957828 -0.376020 46 1 0 2.701830 -3.740283 1.656910 47 1 0 -0.345489 -4.210128 -1.382195 48 1 0 -0.765204 -1.187067 1.422862 49 1 0 5.183381 -1.779859 2.359325 50 1 0 2.655733 1.214630 -2.748144 51 1 0 -0.351832 4.598534 -1.344245 52 1 0 -0.206831 2.860274 -1.749308 53 1 0 -5.061874 -1.701474 1.421817 54 1 0 -5.919050 -0.848676 0.107619 55 1 0 1.310252 4.287769 0.499949 56 1 0 -3.745212 -0.579138 -1.099019 57 1 0 2.163725 3.617913 -2.354540 58 1 0 -4.910862 -3.342376 -0.667189 59 1 0 4.412564 3.191502 -1.459221 60 1 0 -2.762457 -4.220624 -0.414567 61 1 0 3.508112 2.041964 0.942211 62 1 0 -1.575301 -1.587923 -1.446519 63 1 0 5.220605 -4.238673 -1.371166 64 1 0 4.529151 -3.291982 -2.624496 65 1 0 1.737676 0.156405 3.797737 66 1 0 0.878021 0.224802 2.306397 67 1 0 2.808394 5.736792 -2.262895 68 1 0 -4.388570 -1.632143 -2.801407 69 1 0 3.927734 5.173500 0.011478 70 1 0 -3.103303 -3.649629 -3.030119 71 1 0 -1.280632 1.851816 2.473743 72 1 0 -6.054174 3.214355 0.958437 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0876067 0.0596850 0.0435079 724 basis functions, 1392 primitive gaussians, 724 cartesian basis functions 172 alpha electrons 172 beta electrons nuclear repulsion energy 6696.2336428090 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2936.12137532 A.U. after 11 cycles Convg = 0.9781D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001986822 RMS 0.000323519 Step number 57 out of a maximum of 413 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.14D+00 RLast= 2.06D-01 DXMaxT set to 6.17D-01 Eigenvalues --- 0.00165 0.00219 0.00360 0.00382 0.00435 Eigenvalues --- 0.00490 0.00715 0.00762 0.00865 0.01190 Eigenvalues --- 0.01270 0.01340 0.01430 0.01578 0.01675 Eigenvalues --- 0.01732 0.01951 0.01999 0.02028 0.02055 Eigenvalues --- 0.02078 0.02126 0.02167 0.02217 0.02226 Eigenvalues --- 0.02311 0.02322 0.02358 0.02483 0.02634 Eigenvalues --- 0.02674 0.02741 0.02899 0.03015 0.03109 Eigenvalues --- 0.03235 0.03327 0.03441 0.03598 0.03747 Eigenvalues --- 0.03797 0.03937 0.04203 0.04265 0.04495 Eigenvalues --- 0.04549 0.04683 0.04925 0.05033 0.05156 Eigenvalues --- 0.05330 0.05408 0.05430 0.05551 0.05584 Eigenvalues --- 0.05774 0.05813 0.05875 0.05948 0.06040 Eigenvalues --- 0.06157 0.06275 0.06409 0.06778 0.07026 Eigenvalues --- 0.07150 0.07947 0.08302 0.08496 0.08843 Eigenvalues --- 0.08976 0.09380 0.10162 0.11174 0.11729 Eigenvalues --- 0.11972 0.12207 0.13361 0.13868 0.14096 Eigenvalues --- 0.14196 0.14507 0.14894 0.15121 0.15645 Eigenvalues --- 0.15719 0.15914 0.15958 0.15980 0.15998 Eigenvalues --- 0.16009 0.16020 0.16021 0.16051 0.16074 Eigenvalues --- 0.16108 0.16187 0.16256 0.16265 0.16898 Eigenvalues --- 0.17157 0.17355 0.18267 0.18728 0.18950 Eigenvalues --- 0.19309 0.19582 0.19760 0.20313 0.20822 Eigenvalues --- 0.21133 0.22068 0.22410 0.22720 0.23307 Eigenvalues --- 0.23537 0.23720 0.23844 0.23999 0.24380 Eigenvalues --- 0.24845 0.24924 0.25029 0.25139 0.25243 Eigenvalues --- 0.25525 0.25786 0.25977 0.26472 0.27769 Eigenvalues --- 0.27824 0.28074 0.28828 0.29008 0.30573 Eigenvalues --- 0.31580 0.33530 0.33898 0.34014 0.34092 Eigenvalues --- 0.34189 0.34204 0.34232 0.34237 0.34292 Eigenvalues --- 0.34338 0.34414 0.34823 0.35328 0.35732 Eigenvalues --- 0.37171 0.38186 0.38857 0.39240 0.39681 Eigenvalues --- 0.40118 0.40756 0.40942 0.41399 0.41535 Eigenvalues --- 0.41647 0.43222 0.43600 0.43693 0.43746 Eigenvalues --- 0.43943 0.44028 0.44214 0.44472 0.44862 Eigenvalues --- 0.44988 0.45702 0.47510 0.49218 0.49406 Eigenvalues --- 0.50484 0.50937 0.51163 0.51187 0.51371 Eigenvalues --- 0.51649 0.52140 0.52456 0.53495 0.53827 Eigenvalues --- 0.54716 0.55761 0.56291 0.57527 0.60928 Eigenvalues --- 0.61059 0.61314 0.62278 0.63612 0.65613 Eigenvalues --- 0.65913 0.73473 0.76875 0.78630 0.80681 Eigenvalues --- 0.93271 0.94249 0.96198 0.97706 0.98796 Eigenvalues --- 0.99472 1.00645 1.37985 2.10699 8.24060 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.486 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.08692 0.19910 -0.32818 -0.29462 0.04745 DIIS coeff's: 0.39425 0.07624 -0.21094 -0.06813 0.00784 DIIS coeff's: 0.03115 -0.04612 0.09804 0.03302 0.00474 DIIS coeff's: -0.09207 0.06131 Cosine: 0.509 > 0.500 Length: 2.453 GDIIS step was calculated using 17 of the last 24 vectors. Iteration 1 RMS(Cart)= 0.02215163 RMS(Int)= 0.00010319 Iteration 2 RMS(Cart)= 0.00034584 RMS(Int)= 0.00002956 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002956 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63623 -0.00019 -0.00005 -0.00027 -0.00032 2.63591 R2 2.61356 0.00015 0.00002 0.00015 0.00016 2.61373 R3 2.04721 0.00007 -0.00004 0.00012 0.00008 2.04729 R4 2.64725 -0.00012 -0.00032 -0.00010 -0.00042 2.64683 R5 2.04967 -0.00008 -0.00021 0.00013 -0.00008 2.04958 R6 2.56386 0.00002 0.00018 -0.00015 0.00003 2.56388 R7 2.04932 0.00000 0.00009 -0.00009 0.00001 2.04933 R8 2.62141 -0.00009 -0.00017 0.00007 -0.00009 2.62133 R9 2.56136 -0.00003 0.00010 -0.00007 0.00004 2.56140 R10 2.04460 0.00007 -0.00024 0.00015 -0.00009 2.04451 R11 2.54198 -0.00003 -0.00018 0.00015 -0.00004 2.54195 R12 2.52814 -0.00007 -0.00005 -0.00007 -0.00012 2.52802 R13 2.05315 0.00003 0.00018 -0.00018 -0.00001 2.05315 R14 2.47320 0.00002 0.00036 -0.00005 0.00031 2.47351 R15 2.62208 -0.00023 -0.00040 -0.00037 -0.00076 2.62132 R16 2.04471 -0.00002 0.00009 -0.00010 -0.00001 2.04470 R17 2.86034 -0.00016 0.00017 -0.00037 -0.00020 2.86014 R18 2.74225 0.00034 0.00056 0.00057 0.00112 2.74337 R19 2.06403 -0.00003 -0.00002 -0.00007 -0.00009 2.06394 R20 2.06620 0.00007 0.00006 -0.00002 0.00004 2.06624 R21 2.86341 0.00020 0.00014 0.00012 0.00026 2.86367 R22 2.72992 -0.00007 0.00008 0.00033 0.00041 2.73033 R23 2.06308 0.00003 0.00003 0.00005 0.00008 2.06315 R24 2.06739 -0.00002 -0.00000 -0.00006 -0.00006 2.06733 R25 2.86667 -0.00023 0.00009 0.00006 0.00015 2.86682 R26 2.66394 0.00011 0.00027 -0.00008 0.00019 2.66413 R27 2.64235 0.00002 -0.00004 0.00021 0.00017 2.64252 R28 2.61920 -0.00009 0.00024 -0.00017 0.00006 2.61927 R29 2.58098 -0.00016 0.00057 -0.00004 0.00053 2.58151 R30 2.54220 0.00000 -0.00048 -0.00008 -0.00056 2.54164 R31 2.52550 0.00012 -0.00007 -0.00003 -0.00010 2.52540 R32 2.61643 0.00002 0.00033 -0.00008 0.00025 2.61668 R33 2.90028 0.00002 -0.00025 0.00011 -0.00015 2.90013 R34 2.70111 -0.00004 -0.00004 0.00043 0.00039 2.70150 R35 2.07596 -0.00007 0.00006 -0.00026 -0.00020 2.07576 R36 2.92709 -0.00015 0.00034 -0.00039 -0.00003 2.92705 R37 2.71900 -0.00010 -0.00016 -0.00022 -0.00038 2.71862 R38 2.07781 0.00003 0.00002 0.00005 0.00007 2.07788 R39 2.92379 0.00029 0.00046 -0.00011 0.00036 2.92415 R40 2.67911 -0.00004 -0.00015 0.00001 -0.00014 2.67897 R41 2.07728 0.00000 0.00001 0.00006 0.00007 2.07735 R42 2.97124 0.00018 0.00127 0.00014 0.00142 2.97265 R43 2.67706 -0.00008 -0.00033 -0.00031 -0.00064 2.67641 R44 2.06574 0.00003 0.00000 -0.00007 -0.00007 2.06567 R45 2.91912 0.00023 0.00033 -0.00002 0.00033 2.91944 R46 2.66381 -0.00000 0.00000 0.00002 0.00002 2.66383 R47 2.07704 0.00003 0.00002 0.00005 0.00006 2.07710 R48 2.91402 0.00025 -0.00053 0.00047 -0.00006 2.91396 R49 2.64088 -0.00006 0.00030 -0.00015 0.00015 2.64103 R50 2.07499 -0.00006 -0.00007 0.00008 0.00002 2.07501 R51 2.73477 0.00010 0.00051 0.00023 0.00074 2.73551 R52 2.71891 -0.00037 -0.00115 0.00017 -0.00098 2.71793 R53 2.06501 -0.00000 0.00011 -0.00004 0.00007 2.06508 R54 2.81244 -0.00019 -0.00001 -0.00050 -0.00051 2.81192 R55 2.64682 0.00012 -0.00026 0.00009 -0.00019 2.64663 R56 2.07599 -0.00001 0.00023 -0.00018 0.00005 2.07604 R57 2.57173 0.00029 -0.00017 0.00001 -0.00016 2.57157 R58 2.30602 0.00011 0.00016 0.00004 0.00020 2.30622 R59 1.91358 0.00003 0.00012 0.00003 0.00015 1.91373 R60 1.91246 0.00003 0.00010 0.00002 0.00012 1.91258 R61 1.91400 0.00019 0.00008 0.00008 0.00015 1.91415 R62 1.91578 -0.00003 -0.00025 0.00011 -0.00014 1.91564 R63 1.83328 0.00003 0.00002 0.00010 0.00011 1.83339 R64 1.83715 -0.00004 0.00014 -0.00011 0.00003 1.83718 R65 1.84346 0.00001 -0.00002 -0.00002 -0.00004 1.84343 R66 1.85160 0.00016 -0.00023 0.00034 0.00011 1.85171 R67 3.06259 -0.00033 -0.00068 0.00004 -0.00064 3.06195 R68 1.84041 -0.00014 0.00006 -0.00011 -0.00004 1.84036 R69 3.01878 0.00001 0.00061 0.00005 0.00066 3.01944 R70 1.83890 -0.00006 0.00004 -0.00004 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-0.00134 -0.30134 D101 -2.39980 0.00024 -0.00211 -0.00050 -0.00262 -2.40241 D102 1.76866 0.00017 -0.00201 -0.00006 -0.00207 1.76659 D103 1.71561 -0.00021 -0.00060 -0.00050 -0.00110 1.71451 D104 -0.38419 -0.00002 -0.00141 -0.00097 -0.00237 -0.38657 D105 -2.49892 -0.00009 -0.00131 -0.00053 -0.00183 -2.50075 D106 2.93199 0.00018 0.00110 0.00105 0.00215 2.93414 D107 0.73625 0.00011 0.00111 0.00072 0.00184 0.73809 D108 -1.28946 -0.00001 0.00088 0.00084 0.00172 -1.28775 D109 0.56058 -0.00012 -0.00030 0.00143 0.00113 0.56171 D110 -1.42678 -0.00001 0.00006 0.00227 0.00232 -1.42446 D111 2.67077 -0.00007 -0.00032 0.00198 0.00166 2.67243 D112 2.60512 -0.00002 -0.00022 0.00190 0.00168 2.60680 D113 0.61776 0.00009 0.00013 0.00274 0.00287 0.62063 D114 -1.56787 0.00003 -0.00024 0.00244 0.00220 -1.56566 D115 -1.48321 -0.00001 0.00014 0.00187 0.00201 -1.48120 D116 2.81262 0.00010 0.00049 0.00271 0.00320 2.81582 D117 0.62699 0.00003 0.00011 0.00242 0.00253 0.62952 D118 -2.73439 0.00001 -0.00489 -0.00225 -0.00715 -2.74153 D119 1.59430 -0.00003 -0.00493 -0.00229 -0.00722 1.58707 D120 -0.59693 -0.00001 -0.00535 -0.00234 -0.00769 -0.60462 D121 -0.19338 -0.00017 0.00117 -0.00062 0.00054 -0.19284 D122 -2.32670 -0.00003 0.00322 -0.00103 0.00218 -2.32451 D123 1.79934 -0.00004 0.00192 -0.00123 0.00069 1.80003 D124 1.95036 -0.00022 0.00213 -0.00055 0.00157 1.95193 D125 -0.18296 -0.00008 0.00418 -0.00096 0.00322 -0.17974 D126 -2.34010 -0.00009 0.00287 -0.00116 0.00172 -2.33838 D127 -2.29012 -0.00014 0.00193 -0.00079 0.00114 -2.28899 D128 1.85974 -0.00001 0.00398 -0.00119 0.00278 1.86253 D129 -0.29740 -0.00001 0.00268 -0.00140 0.00128 -0.29612 D130 0.38234 -0.00005 0.01232 -0.00386 0.00849 0.39082 D131 -1.63993 -0.00002 0.01181 -0.00416 0.00763 -1.63230 D132 2.55736 -0.00009 0.01207 -0.00402 0.00806 2.56542 D133 1.83444 -0.00018 0.00097 -0.00053 0.00045 1.83490 D134 -0.27877 0.00001 0.00153 -0.00121 0.00033 -0.27844 D135 -2.36433 -0.00002 0.00083 -0.00109 -0.00025 -2.36458 D136 -2.43480 -0.00010 0.00072 -0.00041 0.00031 -2.43449 D137 1.73518 0.00009 0.00127 -0.00109 0.00018 1.73536 D138 -0.35039 0.00006 0.00058 -0.00097 -0.00040 -0.35078 D139 -0.29550 -0.00012 0.00109 -0.00062 0.00047 -0.29503 D140 -2.40871 0.00006 0.00165 -0.00131 0.00034 -2.40836 D141 1.78891 0.00004 0.00095 -0.00118 -0.00023 1.78868 D142 -0.61386 0.00002 -0.00131 0.00328 0.00198 -0.61188 D143 -2.55498 0.00003 -0.00094 0.00356 0.00262 -2.55236 D144 1.58873 0.00002 -0.00116 0.00347 0.00231 1.59104 D145 2.71302 0.00033 -0.00019 0.00010 -0.00009 2.71292 D146 0.64686 0.00020 -0.00064 0.00109 0.00046 0.64732 D147 -1.44571 0.00016 -0.00041 0.00092 0.00051 -1.44520 D148 -1.44309 0.00020 -0.00092 0.00073 -0.00019 -1.44329 D149 2.77394 0.00007 -0.00137 0.00172 0.00036 2.77430 D150 0.68136 0.00003 -0.00114 0.00155 0.00041 0.68177 D151 0.70629 0.00012 -0.00059 0.00047 -0.00013 0.70617 D152 -1.35986 -0.00001 -0.00104 0.00146 0.00042 -1.35943 D153 2.83075 -0.00005 -0.00081 0.00129 0.00048 2.83122 D154 0.04088 -0.00021 -0.01607 0.00265 -0.01340 0.02748 D155 -1.96178 0.00006 -0.01485 0.00268 -0.01219 -1.97396 D156 2.19013 -0.00000 -0.01508 0.00298 -0.01210 2.17803 D157 -0.98044 0.00003 -0.00647 -0.00058 -0.00705 -0.98749 D158 2.25953 0.00008 -0.01224 -0.00421 -0.01646 2.24307 D159 1.11046 0.00010 -0.00672 -0.00025 -0.00696 1.10350 D160 -1.93274 0.00015 -0.01250 -0.00388 -0.01637 -1.94912 D161 -3.09616 -0.00013 -0.00651 0.00003 -0.00648 -3.10264 D162 0.14381 -0.00008 -0.01229 -0.00360 -0.01589 0.12792 D163 -0.14576 0.00007 -0.00232 0.00050 -0.00181 -0.14757 D164 -2.33157 -0.00056 -0.00239 0.00006 -0.00232 -2.33389 D165 1.92547 -0.00008 -0.00197 0.00003 -0.00194 1.92353 D166 0.70192 -0.00008 -0.00194 -0.00227 -0.00422 0.69770 D167 -2.51506 -0.00034 -0.00413 -0.00106 -0.00520 -2.52027 D168 2.72342 0.00009 -0.00130 -0.00308 -0.00438 2.71904 D169 -0.49357 -0.00016 -0.00349 -0.00187 -0.00535 -0.49892 D170 -1.46805 -0.00005 -0.00135 -0.00314 -0.00449 -1.47254 D171 1.59815 -0.00030 -0.00354 -0.00194 -0.00547 1.59268 D172 -0.87664 -0.00022 -0.00059 -0.00115 -0.00176 -0.87840 D173 -3.02664 -0.00076 -0.00186 -0.00056 -0.00244 -3.02908 D174 1.21776 -0.00030 -0.00154 -0.00067 -0.00222 1.21554 D175 -3.00133 -0.00002 -0.00432 -0.00015 -0.00441 -3.00574 D176 -0.36406 0.00003 0.00897 -0.00098 0.00793 -0.35613 D177 0.16268 0.00005 -0.00458 0.00144 -0.00306 0.15962 D178 2.79996 0.00009 0.00872 0.00062 0.00927 2.80923 D179 -2.87749 0.00021 -0.01227 0.00898 -0.00328 -2.88077 D180 1.13156 0.00063 -0.01160 0.00804 -0.00354 1.12802 D181 -0.65632 -0.00055 -0.01420 0.00877 -0.00546 -0.66179 D182 -0.36004 -0.00033 0.00936 -0.00649 0.00288 -0.35716 D183 -2.62692 -0.00090 0.00930 -0.00583 0.00347 -2.62345 D184 1.84147 0.00077 0.01000 -0.00631 0.00369 1.84516 D185 1.83801 -0.00025 0.02316 0.00275 0.02589 1.86391 D186 -0.37897 -0.00006 0.02377 0.00138 0.02514 -0.35383 D187 -2.62417 -0.00047 0.02490 0.00084 0.02577 -2.59840 D188 2.19089 -0.00010 -0.00762 -0.00079 -0.00842 2.18248 D189 -0.08618 -0.00075 -0.00751 -0.00036 -0.00786 -0.09404 D190 -2.30105 0.00020 -0.00785 -0.00021 -0.00806 -2.30911 D191 -1.98067 0.00001 0.00321 -0.00096 0.00222 -1.97845 D192 0.16134 -0.00045 0.00388 -0.00074 0.00314 0.16448 D193 2.39422 0.00007 0.00500 -0.00011 0.00492 2.39914 D194 3.08728 -0.00095 -0.00680 0.00027 -0.00654 3.08074 D195 -0.97063 -0.00038 -0.00753 0.00045 -0.00708 -0.97770 D196 1.25632 -0.00187 -0.00831 0.00008 -0.00823 1.24810 Item Value Threshold Converged? Maximum Force 0.001987 0.002500 YES RMS Force 0.000324 0.001667 YES Maximum Displacement 0.118736 0.010000 NO RMS Displacement 0.021986 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H28N7O14P2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.322555 -4.109431 0.059043 2 6 0 1.802804 -3.418908 1.171783 3 6 0 0.119959 -3.729723 -0.508952 4 6 0 -0.119647 -1.986075 1.077431 5 6 0 4.872256 -1.538994 1.357079 6 6 0 3.070345 0.504045 -2.041256 7 6 0 -0.145148 3.603071 -0.950215 8 6 0 -4.950361 -0.997074 0.621432 9 6 0 1.087811 -2.322990 1.671322 10 6 0 3.970134 -1.191762 -1.132866 11 6 0 4.529683 -2.428395 -0.751855 12 6 0 3.939439 -0.207159 -0.140379 13 6 0 1.256649 3.618173 -0.379707 14 6 0 -3.891964 -1.416608 -0.378663 15 6 0 2.328977 4.039921 -1.393361 16 6 0 -4.150552 -2.729094 -1.159494 17 6 0 3.598457 3.418871 -0.763170 18 6 0 -2.738987 -3.423355 -1.159710 19 6 0 3.061836 2.144957 -0.073311 20 6 0 -1.848572 -2.276918 -0.639506 21 6 0 1.657084 -1.592894 2.873132 22 7 0 4.586282 -3.501418 -1.595407 23 7 0 1.239278 -0.311320 3.059736 24 7 0 4.968303 -2.579925 0.510533 25 7 0 4.370222 -0.321982 1.119445 26 7 0 3.418328 -0.727387 -2.316513 27 7 0 3.362440 0.897632 -0.743589 28 7 0 -0.583260 -2.697527 0.020973 29 8 0 2.388139 5.454398 -1.467458 30 8 0 -4.620162 -2.542877 -2.482630 31 8 0 4.080630 4.269974 0.251823 32 8 0 -2.358633 -3.908456 -2.413990 33 8 0 -1.030724 1.344773 1.718224 34 8 0 -5.573302 2.512185 1.454120 35 8 0 2.427040 -2.182701 3.613854 36 8 0 -1.566583 0.890575 -0.752638 37 8 0 -5.002629 1.566031 -0.934693 38 8 0 1.633991 2.295816 0.011010 39 8 0 -2.650853 -1.638124 0.314324 40 8 0 -1.128935 3.341094 0.084699 41 8 0 -4.571529 0.230901 1.281806 42 8 0 -3.186345 2.276768 0.847989 43 15 0 -1.696262 1.874376 0.339094 44 15 0 -4.650907 1.626171 0.496418 45 1 0 1.879504 -4.930746 -0.375652 46 1 0 2.736362 -3.695704 1.649482 47 1 0 -0.313307 -4.208188 -1.380387 48 1 0 -0.754584 -1.175897 1.410591 49 1 0 5.238964 -1.718101 2.363995 50 1 0 2.590774 1.177376 -2.739381 51 1 0 -0.390071 4.592951 -1.341407 52 1 0 -0.242592 2.853510 -1.740278 53 1 0 -5.048262 -1.731099 1.423672 54 1 0 -5.910948 -0.882061 0.110703 55 1 0 1.299228 4.302134 0.478757 56 1 0 -3.740446 -0.598254 -1.097262 57 1 0 2.119874 3.595758 -2.376941 58 1 0 -4.885008 -3.370686 -0.665721 59 1 0 4.379306 3.183457 -1.500056 60 1 0 -2.729434 -4.233541 -0.418621 61 1 0 3.499582 2.063250 0.924637 62 1 0 -1.565726 -1.589486 -1.448422 63 1 0 5.238672 -4.229173 -1.330212 64 1 0 4.520240 -3.306654 -2.586386 65 1 0 1.723739 0.193699 3.792043 66 1 0 0.839560 0.246646 2.313736 67 1 0 2.770687 5.715473 -2.319960 68 1 0 -4.375200 -1.657689 -2.801363 69 1 0 3.905928 5.182195 -0.046388 70 1 0 -3.081406 -3.670222 -3.031254 71 1 0 -1.302606 1.863805 2.496120 72 1 0 -6.083854 3.171734 0.952858 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0879744 0.0597380 0.0436013 724 basis functions, 1392 primitive gaussians, 724 cartesian basis functions 172 alpha electrons 172 beta electrons nuclear repulsion energy 6702.0492667361 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2936.12140914 A.U. after 12 cycles Convg = 0.3755D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001658217 RMS 0.000173184 Step number 58 out of a maximum of 413 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.81D+00 RLast= 8.88D-02 DXMaxT set to 6.17D-01 Eigenvalues --- 0.00157 0.00211 0.00321 0.00381 0.00428 Eigenvalues --- 0.00485 0.00735 0.00773 0.00864 0.01111 Eigenvalues --- 0.01270 0.01339 0.01420 0.01496 0.01605 Eigenvalues --- 0.01717 0.01897 0.01978 0.02018 0.02057 Eigenvalues --- 0.02079 0.02118 0.02150 0.02215 0.02232 Eigenvalues --- 0.02305 0.02323 0.02353 0.02490 0.02623 Eigenvalues --- 0.02708 0.02737 0.02886 0.03027 0.03105 Eigenvalues --- 0.03230 0.03325 0.03409 0.03587 0.03768 Eigenvalues --- 0.03785 0.03928 0.04202 0.04275 0.04494 Eigenvalues --- 0.04547 0.04686 0.04913 0.05032 0.05050 Eigenvalues --- 0.05299 0.05404 0.05436 0.05547 0.05581 Eigenvalues --- 0.05755 0.05793 0.05884 0.05952 0.06070 Eigenvalues --- 0.06154 0.06281 0.06408 0.06757 0.07031 Eigenvalues --- 0.07151 0.07950 0.08240 0.08498 0.08810 Eigenvalues --- 0.08940 0.09120 0.10185 0.11033 0.11712 Eigenvalues --- 0.11960 0.12157 0.13372 0.13934 0.14087 Eigenvalues --- 0.14149 0.14521 0.14927 0.15145 0.15419 Eigenvalues --- 0.15721 0.15905 0.15955 0.15979 0.16003 Eigenvalues --- 0.16007 0.16016 0.16023 0.16052 0.16073 Eigenvalues --- 0.16109 0.16195 0.16248 0.16274 0.16952 Eigenvalues --- 0.17094 0.17363 0.18319 0.18751 0.19020 Eigenvalues --- 0.19253 0.19517 0.19762 0.20289 0.20829 Eigenvalues --- 0.21261 0.22137 0.22255 0.22792 0.23270 Eigenvalues --- 0.23561 0.23714 0.23855 0.23964 0.24269 Eigenvalues --- 0.24854 0.24945 0.25026 0.25133 0.25225 Eigenvalues --- 0.25546 0.25724 0.26105 0.26273 0.27750 Eigenvalues --- 0.27907 0.28117 0.28877 0.29007 0.31186 Eigenvalues --- 0.31604 0.33474 0.33889 0.34000 0.34101 Eigenvalues --- 0.34189 0.34203 0.34230 0.34234 0.34290 Eigenvalues --- 0.34338 0.34410 0.34857 0.35443 0.35815 Eigenvalues --- 0.37184 0.38216 0.38742 0.39351 0.39498 Eigenvalues --- 0.40094 0.40602 0.40795 0.41142 0.41484 Eigenvalues --- 0.41648 0.43251 0.43593 0.43681 0.43750 Eigenvalues --- 0.43942 0.44001 0.44231 0.44594 0.44793 Eigenvalues --- 0.45140 0.45790 0.47914 0.49151 0.49548 Eigenvalues --- 0.50429 0.50990 0.51169 0.51201 0.51375 Eigenvalues --- 0.51647 0.52115 0.52759 0.53619 0.53964 Eigenvalues --- 0.55371 0.55873 0.57479 0.58740 0.60925 Eigenvalues --- 0.61038 0.61354 0.62643 0.63418 0.65762 Eigenvalues --- 0.66449 0.73362 0.76872 0.78408 0.80920 Eigenvalues --- 0.92700 0.94831 0.97566 0.98659 0.99419 Eigenvalues --- 0.99794 1.01320 1.39015 2.04697 7.83105 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.477 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.10991 0.37385 -0.83187 0.45090 -0.01492 DIIS coeff's: 0.13028 -0.30787 0.01322 0.01309 0.06434 DIIS coeff's: -0.02681 0.10864 -0.09923 0.04623 -0.03266 DIIS coeff's: 0.00289 Cosine: 0.842 > 0.500 Length: 0.955 GDIIS step was calculated using 16 of the last 25 vectors. Iteration 1 RMS(Cart)= 0.01215367 RMS(Int)= 0.00008276 Iteration 2 RMS(Cart)= 0.00024348 RMS(Int)= 0.00000704 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000704 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63591 -0.00019 -0.00011 -0.00019 -0.00030 2.63561 R2 2.61373 -0.00007 -0.00012 0.00016 0.00004 2.61377 R3 2.04729 0.00000 0.00002 0.00001 0.00003 2.04732 R4 2.64683 -0.00000 -0.00005 0.00003 -0.00002 2.64681 R5 2.04958 -0.00001 -0.00001 0.00002 0.00001 2.04960 R6 2.56388 -0.00003 0.00020 -0.00023 -0.00003 2.56386 R7 2.04933 -0.00003 -0.00004 -0.00006 -0.00010 2.04922 R8 2.62133 0.00021 0.00011 0.00004 0.00014 2.62147 R9 2.56140 0.00029 0.00018 0.00019 0.00037 2.56177 R10 2.04451 0.00002 0.00004 0.00013 0.00017 2.04469 R11 2.54195 0.00009 -0.00006 0.00003 -0.00003 2.54192 R12 2.52802 -0.00006 0.00001 -0.00003 -0.00002 2.52800 R13 2.05315 -0.00002 -0.00004 -0.00005 -0.00009 2.05305 R14 2.47351 -0.00006 0.00017 0.00002 0.00018 2.47369 R15 2.62132 -0.00008 -0.00023 -0.00020 -0.00043 2.62089 R16 2.04470 -0.00003 -0.00001 -0.00008 -0.00008 2.04462 R17 2.86014 -0.00008 -0.00017 -0.00009 -0.00027 2.85987 R18 2.74337 0.00044 -0.00052 0.00072 0.00020 2.74357 R19 2.06394 -0.00001 0.00003 -0.00006 -0.00003 2.06391 R20 2.06624 -0.00000 -0.00004 0.00003 -0.00001 2.06623 R21 2.86367 -0.00002 0.00000 0.00008 0.00008 2.86375 R22 2.73033 0.00010 -0.00014 0.00009 -0.00005 2.73028 R23 2.06315 -0.00001 0.00001 0.00002 0.00003 2.06318 R24 2.06733 -0.00001 0.00007 -0.00012 -0.00005 2.06728 R25 2.86682 -0.00008 0.00034 -0.00036 -0.00003 2.86679 R26 2.66413 -0.00006 0.00020 -0.00002 0.00018 2.66431 R27 2.64252 0.00009 -0.00015 0.00019 0.00005 2.64257 R28 2.61927 -0.00012 0.00013 -0.00019 -0.00007 2.61920 R29 2.58151 -0.00007 0.00030 -0.00042 -0.00012 2.58139 R30 2.54164 0.00010 -0.00031 0.00018 -0.00013 2.54151 R31 2.52540 0.00002 -0.00013 0.00010 -0.00002 2.52537 R32 2.61668 -0.00007 0.00011 -0.00006 0.00005 2.61673 R33 2.90013 -0.00000 -0.00017 0.00015 -0.00002 2.90011 R34 2.70150 0.00017 0.00012 0.00051 0.00063 2.70213 R35 2.07576 -0.00004 -0.00002 -0.00015 -0.00017 2.07558 R36 2.92705 -0.00012 -0.00019 -0.00004 -0.00023 2.92683 R37 2.71862 0.00018 0.00037 0.00007 0.00044 2.71906 R38 2.07788 0.00000 -0.00011 0.00011 0.00000 2.07788 R39 2.92415 -0.00017 -0.00002 -0.00006 -0.00008 2.92407 R40 2.67897 -0.00006 -0.00008 -0.00013 -0.00022 2.67876 R41 2.07735 0.00000 0.00010 -0.00004 0.00006 2.07741 R42 2.97265 -0.00021 -0.00014 -0.00032 -0.00046 2.97219 R43 2.67641 0.00004 -0.00011 -0.00004 -0.00015 2.67627 R44 2.06567 0.00005 -0.00006 0.00002 -0.00005 2.06562 R45 2.91944 0.00002 0.00012 0.00011 0.00023 2.91967 R46 2.66383 0.00005 -0.00002 0.00032 0.00030 2.66413 R47 2.07710 -0.00000 -0.00001 -0.00003 -0.00004 2.07706 R48 2.91396 0.00013 -0.00025 0.00058 0.00033 2.91429 R49 2.64103 -0.00004 -0.00008 -0.00014 -0.00023 2.64080 R50 2.07501 -0.00003 0.00017 -0.00015 0.00002 2.07502 R51 2.73551 -0.00002 0.00046 -0.00002 0.00044 2.73595 R52 2.71793 0.00016 -0.00064 -0.00000 -0.00065 2.71728 R53 2.06508 -0.00001 0.00008 -0.00005 0.00003 2.06511 R54 2.81192 0.00011 0.00011 -0.00020 -0.00009 2.81183 R55 2.64663 0.00017 0.00032 -0.00011 0.00021 2.64684 R56 2.07604 -0.00002 0.00017 -0.00020 -0.00002 2.07602 R57 2.57157 -0.00010 -0.00033 0.00038 0.00006 2.57162 R58 2.30622 0.00016 0.00008 0.00009 0.00017 2.30639 R59 1.91373 -0.00000 0.00000 -0.00003 -0.00002 1.91371 R60 1.91258 -0.00001 0.00003 -0.00007 -0.00005 1.91253 R61 1.91415 0.00002 0.00004 0.00013 0.00017 1.91433 R62 1.91564 -0.00001 0.00013 0.00005 0.00018 1.91583 R63 1.83339 -0.00001 0.00005 -0.00002 0.00003 1.83342 R64 1.83718 -0.00005 0.00007 -0.00009 -0.00002 1.83716 R65 1.84343 0.00004 -0.00012 0.00010 -0.00003 1.84340 R66 1.85171 0.00006 -0.00003 0.00012 0.00009 1.85180 R67 3.06195 -0.00022 -0.00007 -0.00000 -0.00007 3.06188 R68 1.84036 -0.00006 0.00003 -0.00018 -0.00014 1.84022 R69 3.01944 -0.00020 0.00009 -0.00022 -0.00013 3.01931 R70 1.83890 -0.00005 0.00007 -0.00010 -0.00003 1.83887 R71 2.78795 -0.00011 0.00013 -0.00017 -0.00004 2.78790 R72 2.78720 0.00003 -0.00012 0.00001 -0.00011 2.78709 R73 3.01044 0.00052 -0.00050 0.00045 -0.00005 3.01039 R74 3.02941 0.00044 -0.00087 0.00040 -0.00047 3.02894 R75 3.07116 0.00009 0.00148 0.00082 0.00230 3.07346 R76 3.10043 -0.00081 0.00141 -0.00051 0.00090 3.10132 A1 2.08410 -0.00002 -0.00000 -0.00006 -0.00007 2.08403 A2 2.11576 0.00005 -0.00031 0.00041 0.00009 2.11585 A3 2.08327 -0.00003 0.00033 -0.00035 -0.00002 2.08324 A4 2.08990 0.00006 0.00016 0.00011 0.00027 2.09017 A5 2.11925 -0.00001 -0.00022 0.00028 0.00006 2.11932 A6 2.07372 -0.00005 0.00003 -0.00035 -0.00032 2.07340 A7 2.09338 0.00015 0.00002 0.00005 0.00007 2.09345 A8 2.16066 -0.00009 -0.00010 -0.00017 -0.00027 2.16039 A9 2.02912 -0.00006 0.00007 0.00013 0.00020 2.02932 A10 2.09896 -0.00013 0.00003 -0.00008 -0.00005 2.09891 A11 2.16625 0.00003 0.00024 -0.00026 -0.00003 2.16622 A12 2.01788 0.00011 -0.00025 0.00032 0.00007 2.01795 A13 2.23826 -0.00002 -0.00009 0.00005 -0.00004 2.23822 A14 2.01704 0.00001 0.00017 -0.00023 -0.00006 2.01699 A15 2.02780 0.00001 -0.00008 0.00017 0.00009 2.02789 A16 1.99072 0.00006 -0.00004 -0.00007 -0.00011 1.99061 A17 2.17439 -0.00005 0.00019 -0.00023 -0.00005 2.17434 A18 2.11806 -0.00001 -0.00015 0.00030 0.00015 2.11821 A19 1.93984 0.00043 -0.00075 0.00068 -0.00007 1.93978 A20 1.91098 -0.00004 -0.00013 0.00041 0.00028 1.91126 A21 1.94094 -0.00012 0.00039 -0.00034 0.00005 1.94099 A22 1.84100 -0.00028 0.00050 -0.00051 -0.00002 1.84098 A23 1.90817 -0.00003 0.00008 -0.00026 -0.00017 1.90800 A24 1.92040 0.00005 -0.00009 0.00001 -0.00008 1.92032 A25 1.93244 0.00059 -0.00015 0.00000 -0.00015 1.93229 A26 1.94061 -0.00037 -0.00030 0.00032 0.00002 1.94063 A27 1.91163 0.00011 0.00019 -0.00015 0.00004 1.91166 A28 1.83286 -0.00002 -0.00002 -0.00001 -0.00002 1.83284 A29 1.93291 -0.00038 0.00029 -0.00015 0.00013 1.93305 A30 1.91239 0.00005 -0.00000 -0.00001 -0.00002 1.91237 A31 2.07339 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-0.00062 0.02686 D155 -1.97396 -0.00004 -0.00503 0.00454 -0.00049 -1.97445 D156 2.17803 -0.00001 -0.00572 0.00509 -0.00063 2.17740 D157 -0.98749 -0.00007 -0.00870 -0.00051 -0.00920 -0.99669 D158 2.24307 -0.00018 -0.01086 -0.00549 -0.01634 2.22673 D159 1.10350 -0.00009 -0.00856 -0.00076 -0.00933 1.09417 D160 -1.94912 -0.00019 -0.01073 -0.00573 -0.01647 -1.96559 D161 -3.10264 -0.00002 -0.00810 -0.00083 -0.00893 -3.11158 D162 0.12792 -0.00013 -0.01027 -0.00581 -0.01608 0.11184 D163 -0.14757 0.00001 -0.00386 0.00189 -0.00196 -0.14953 D164 -2.33389 0.00008 -0.00415 0.00173 -0.00241 -2.33630 D165 1.92353 -0.00001 -0.00373 0.00173 -0.00200 1.92153 D166 0.69770 -0.00006 -0.00513 -0.00397 -0.00910 0.68859 D167 -2.52027 0.00001 -0.00534 -0.00426 -0.00960 -2.52986 D168 2.71904 -0.00020 -0.00494 -0.00445 -0.00939 2.70965 D169 -0.49892 -0.00014 -0.00514 -0.00474 -0.00988 -0.50880 D170 -1.47254 0.00003 -0.00470 -0.00453 -0.00923 -1.48177 D171 1.59268 0.00009 -0.00490 -0.00482 -0.00972 1.58296 D172 -0.87840 0.00009 0.00077 -0.00114 -0.00037 -0.87878 D173 -3.02908 0.00059 0.00072 -0.00055 0.00017 -3.02892 D174 1.21554 0.00014 0.00024 -0.00033 -0.00008 1.21546 D175 -3.00574 0.00003 0.00173 0.00029 0.00203 -3.00371 D176 -0.35613 -0.00002 -0.00341 -0.00208 -0.00550 -0.36163 D177 0.15962 0.00001 0.00264 -0.00004 0.00261 0.16223 D178 2.80923 -0.00003 -0.00250 -0.00241 -0.00492 2.80431 D179 -2.88077 0.00015 0.03222 0.01021 0.04243 -2.83834 D180 1.12802 -0.00015 0.03239 0.00946 0.04185 1.16987 D181 -0.66179 0.00037 0.03182 0.01021 0.04203 -0.61976 D182 -0.35716 -0.00018 -0.01357 -0.00883 -0.02241 -0.37957 D183 -2.62345 0.00022 -0.01461 -0.00777 -0.02239 -2.64583 D184 1.84516 -0.00049 -0.01311 -0.00849 -0.02160 1.82356 D185 1.86391 0.00018 -0.00337 -0.00076 -0.00413 1.85978 D186 -0.35383 -0.00005 -0.00392 -0.00222 -0.00614 -0.35998 D187 -2.59840 0.00021 -0.00521 -0.00198 -0.00719 -2.60559 D188 2.18248 -0.00022 -0.00142 -0.00063 -0.00205 2.18043 D189 -0.09404 0.00012 -0.00204 0.00014 -0.00191 -0.09595 D190 -2.30911 -0.00024 -0.00118 -0.00001 -0.00119 -2.31029 D191 -1.97845 0.00002 -0.01123 -0.00151 -0.01275 -1.99119 D192 0.16448 0.00009 -0.01199 -0.00151 -0.01350 0.15098 D193 2.39914 -0.00023 -0.01164 -0.00234 -0.01397 2.38518 D194 3.08074 0.00011 0.00997 -0.00017 0.00979 3.09054 D195 -0.97770 -0.00007 0.01097 0.00019 0.01116 -0.96655 D196 1.24810 0.00032 0.01110 0.00007 0.01117 1.25927 Item Value Threshold Converged? Maximum Force 0.001658 0.002500 YES RMS Force 0.000173 0.001667 YES Maximum Displacement 0.078881 0.010000 NO RMS Displacement 0.012117 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H28N7O14P2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.341202 -4.109927 0.078720 2 6 0 1.819807 -3.411878 1.187263 3 6 0 0.139334 -3.734124 -0.493449 4 6 0 -0.102740 -1.980067 1.081189 5 6 0 4.894263 -1.511592 1.345646 6 6 0 3.039404 0.505107 -2.039970 7 6 0 -0.169929 3.608630 -0.951181 8 6 0 -4.943929 -1.021276 0.614218 9 6 0 1.104089 -2.312854 1.678853 10 6 0 3.966049 -1.179190 -1.136879 11 6 0 4.541482 -2.409285 -0.758023 12 6 0 3.933930 -0.192934 -0.146045 13 6 0 1.232363 3.624786 -0.382292 14 6 0 -3.878570 -1.433163 -0.381721 15 6 0 2.303974 4.047419 -1.396321 16 6 0 -4.127366 -2.745534 -1.165679 17 6 0 3.574039 3.426654 -0.767126 18 6 0 -2.712956 -3.433393 -1.159963 19 6 0 3.038436 2.152381 -0.076871 20 6 0 -1.829977 -2.283055 -0.635198 21 6 0 1.673402 -1.575591 2.876242 22 7 0 4.600555 -3.483998 -1.599151 23 7 0 1.251716 -0.294678 3.058838 24 7 0 4.993592 -2.553259 0.500407 25 7 0 4.377065 -0.300548 1.110115 26 7 0 3.397523 -0.723370 -2.315889 27 7 0 3.339589 0.904374 -0.746135 28 7 0 -0.565133 -2.698997 0.029015 29 8 0 2.362153 5.461835 -1.470144 30 8 0 -4.591111 -2.559729 -2.490856 31 8 0 4.056311 4.277808 0.247999 32 8 0 -2.325537 -3.916174 -2.412842 33 8 0 -1.034426 1.344221 1.718327 34 8 0 -5.591383 2.479425 1.455691 35 8 0 2.446719 -2.160117 3.617794 36 8 0 -1.575541 0.888731 -0.751985 37 8 0 -5.001424 1.548631 -0.934758 38 8 0 1.610753 2.301873 0.006748 39 8 0 -2.639163 -1.649465 0.316428 40 8 0 -1.151962 3.341083 0.084126 41 8 0 -4.574392 0.207113 1.279013 42 8 0 -3.198244 2.261456 0.860369 43 15 0 -1.707290 1.870321 0.341459 44 15 0 -4.658010 1.604574 0.498479 45 1 0 1.898961 -4.933882 -0.349943 46 1 0 2.752708 -3.685301 1.668193 47 1 0 -0.292179 -4.218227 -1.362569 48 1 0 -0.738591 -1.168162 1.408654 49 1 0 5.271697 -1.684808 2.349573 50 1 0 2.545117 1.171364 -2.734541 51 1 0 -0.417625 4.599150 -1.338947 52 1 0 -0.266818 2.861372 -1.743486 53 1 0 -5.041871 -1.757535 1.414424 54 1 0 -5.902638 -0.910108 0.099186 55 1 0 1.275283 4.307437 0.477080 56 1 0 -3.728249 -0.612628 -1.098082 57 1 0 2.094361 3.603211 -2.379808 58 1 0 -4.861487 -3.391338 -0.676979 59 1 0 4.354606 3.191861 -1.504475 60 1 0 -2.702922 -4.243696 -0.418993 61 1 0 3.476658 2.071502 0.920955 62 1 0 -1.547401 -1.593052 -1.442001 63 1 0 5.261300 -4.205450 -1.337490 64 1 0 4.523108 -3.293254 -2.590061 65 1 0 1.738058 0.214705 3.786990 66 1 0 0.852740 0.259559 2.309537 67 1 0 2.747162 5.723119 -2.321492 68 1 0 -4.346889 -1.673630 -2.807595 69 1 0 3.882833 5.190137 -0.050553 70 1 0 -3.047223 -3.681254 -3.032719 71 1 0 -1.336315 1.837253 2.501954 72 1 0 -6.089082 3.151348 0.957980 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0880121 0.0598069 0.0436633 724 basis functions, 1392 primitive gaussians, 724 cartesian basis functions 172 alpha electrons 172 beta electrons nuclear repulsion energy 6703.9380279561 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2936.12143976 A.U. after 10 cycles Convg = 0.7778D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001230409 RMS 0.000144176 Step number 59 out of a maximum of 413 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.26D+00 RLast= 1.01D-01 DXMaxT set to 6.17D-01 Eigenvalues --- 0.00166 0.00187 0.00326 0.00380 0.00415 Eigenvalues --- 0.00481 0.00736 0.00777 0.00833 0.01074 Eigenvalues --- 0.01277 0.01335 0.01398 0.01468 0.01600 Eigenvalues --- 0.01718 0.01889 0.01977 0.02019 0.02057 Eigenvalues --- 0.02083 0.02109 0.02151 0.02217 0.02230 Eigenvalues --- 0.02305 0.02323 0.02349 0.02484 0.02622 Eigenvalues --- 0.02703 0.02726 0.02870 0.03032 0.03108 Eigenvalues --- 0.03234 0.03321 0.03416 0.03599 0.03766 Eigenvalues --- 0.03782 0.03929 0.04196 0.04266 0.04489 Eigenvalues --- 0.04545 0.04651 0.04895 0.05026 0.05044 Eigenvalues --- 0.05289 0.05404 0.05455 0.05555 0.05580 Eigenvalues --- 0.05757 0.05793 0.05879 0.05959 0.06076 Eigenvalues --- 0.06158 0.06283 0.06425 0.06754 0.07029 Eigenvalues --- 0.07150 0.07965 0.08227 0.08500 0.08799 Eigenvalues --- 0.09004 0.09119 0.10189 0.11029 0.11717 Eigenvalues --- 0.11961 0.12161 0.13438 0.13929 0.14080 Eigenvalues --- 0.14141 0.14558 0.14881 0.15151 0.15449 Eigenvalues --- 0.15719 0.15905 0.15950 0.15980 0.16000 Eigenvalues --- 0.16008 0.16018 0.16036 0.16059 0.16086 Eigenvalues --- 0.16114 0.16200 0.16260 0.16275 0.16962 Eigenvalues --- 0.17087 0.17367 0.18304 0.18764 0.19120 Eigenvalues --- 0.19337 0.19513 0.19763 0.20275 0.20839 Eigenvalues --- 0.21246 0.22122 0.22276 0.22806 0.23248 Eigenvalues --- 0.23560 0.23720 0.23839 0.24023 0.24283 Eigenvalues --- 0.24854 0.24888 0.25047 0.25153 0.25200 Eigenvalues --- 0.25535 0.25777 0.26068 0.26260 0.27766 Eigenvalues --- 0.27929 0.28106 0.28837 0.29016 0.31010 Eigenvalues --- 0.31569 0.33635 0.33918 0.33992 0.34103 Eigenvalues --- 0.34189 0.34200 0.34231 0.34234 0.34287 Eigenvalues --- 0.34338 0.34420 0.34856 0.35416 0.35817 Eigenvalues --- 0.37204 0.38194 0.38781 0.39338 0.39597 Eigenvalues --- 0.40072 0.40785 0.40794 0.41249 0.41505 Eigenvalues --- 0.41688 0.43234 0.43599 0.43674 0.43755 Eigenvalues --- 0.43942 0.43995 0.44227 0.44577 0.44777 Eigenvalues --- 0.45154 0.45797 0.47907 0.49154 0.49554 Eigenvalues --- 0.50489 0.51001 0.51161 0.51198 0.51368 Eigenvalues --- 0.51640 0.52058 0.52721 0.53487 0.53669 Eigenvalues --- 0.55370 0.55868 0.57414 0.58212 0.60934 Eigenvalues --- 0.61046 0.61332 0.62658 0.63360 0.65681 Eigenvalues --- 0.66559 0.73413 0.76878 0.78407 0.80998 Eigenvalues --- 0.91680 0.94581 0.97364 0.98619 0.98923 Eigenvalues --- 0.99673 1.00894 1.40934 2.05548 8.11260 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.235 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.47861 -0.34950 -0.21762 -0.12202 0.18970 DIIS coeff's: -0.03415 0.21456 -0.30858 0.13273 0.08404 DIIS coeff's: 0.13179 -0.17493 -0.05121 0.01143 0.08467 DIIS coeff's: -0.05599 0.01212 -0.02566 Cosine: 0.591 > 0.500 Length: 1.788 GDIIS step was calculated using 18 of the last 26 vectors. Iteration 1 RMS(Cart)= 0.01133895 RMS(Int)= 0.00002054 Iteration 2 RMS(Cart)= 0.00004128 RMS(Int)= 0.00001128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001128 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63561 -0.00005 -0.00022 0.00001 -0.00021 2.63540 R2 2.61377 0.00005 0.00003 0.00009 0.00011 2.61388 R3 2.04732 0.00000 0.00006 -0.00006 0.00001 2.04733 R4 2.64681 0.00008 -0.00003 0.00020 0.00017 2.64697 R5 2.04960 0.00002 -0.00006 0.00006 -0.00001 2.04959 R6 2.56386 -0.00004 -0.00006 -0.00011 -0.00017 2.56369 R7 2.04922 -0.00002 -0.00007 0.00001 -0.00006 2.04916 R8 2.62147 0.00003 0.00024 -0.00025 -0.00001 2.62146 R9 2.56177 0.00016 0.00022 0.00005 0.00026 2.56204 R10 2.04469 0.00001 0.00014 -0.00003 0.00010 2.04479 R11 2.54192 0.00006 0.00014 0.00000 0.00014 2.54206 R12 2.52800 -0.00003 -0.00005 -0.00007 -0.00012 2.52788 R13 2.05305 0.00003 -0.00006 0.00009 0.00004 2.05309 R14 2.47369 -0.00007 0.00003 0.00002 0.00005 2.47374 R15 2.62089 0.00001 -0.00018 0.00003 -0.00014 2.62075 R16 2.04462 -0.00001 -0.00008 0.00003 -0.00005 2.04457 R17 2.85987 -0.00009 -0.00008 0.00001 -0.00007 2.85980 R18 2.74357 0.00019 0.00058 0.00014 0.00072 2.74429 R19 2.06391 -0.00002 -0.00006 0.00000 -0.00005 2.06386 R20 2.06623 0.00001 0.00008 -0.00007 0.00001 2.06624 R21 2.86375 0.00004 0.00016 -0.00024 -0.00008 2.86367 R22 2.73028 -0.00006 0.00002 -0.00007 -0.00006 2.73022 R23 2.06318 -0.00001 0.00003 -0.00004 -0.00001 2.06317 R24 2.06728 0.00001 -0.00004 0.00004 0.00000 2.06728 R25 2.86679 -0.00002 -0.00017 0.00003 -0.00014 2.86665 R26 2.66431 -0.00006 0.00002 -0.00004 -0.00002 2.66429 R27 2.64257 0.00007 0.00005 0.00007 0.00012 2.64269 R28 2.61920 -0.00008 -0.00019 -0.00001 -0.00021 2.61899 R29 2.58139 -0.00011 -0.00066 0.00006 -0.00060 2.58079 R30 2.54151 0.00015 0.00027 0.00007 0.00034 2.54185 R31 2.52537 0.00002 0.00012 -0.00005 0.00007 2.52544 R32 2.61673 -0.00007 -0.00009 -0.00009 -0.00017 2.61656 R33 2.90011 0.00001 0.00024 0.00002 0.00026 2.90037 R34 2.70213 -0.00015 0.00044 -0.00007 0.00037 2.70250 R35 2.07558 -0.00001 -0.00015 -0.00001 -0.00017 2.07541 R36 2.92683 -0.00008 -0.00027 0.00003 -0.00024 2.92658 R37 2.71906 0.00004 0.00011 0.00000 0.00011 2.71917 R38 2.07788 -0.00001 -0.00006 0.00007 0.00002 2.07790 R39 2.92407 0.00008 -0.00021 0.00005 -0.00017 2.92391 R40 2.67876 -0.00000 -0.00010 0.00003 -0.00007 2.67869 R41 2.07741 -0.00001 0.00000 0.00000 0.00000 2.07742 R42 2.97219 0.00000 -0.00028 0.00003 -0.00024 2.97194 R43 2.67627 0.00014 -0.00009 0.00035 0.00026 2.67653 R44 2.06562 0.00007 0.00009 0.00007 0.00016 2.06578 R45 2.91967 0.00014 -0.00000 -0.00008 -0.00008 2.91959 R46 2.66413 -0.00003 0.00013 -0.00011 0.00002 2.66415 R47 2.07706 0.00001 0.00001 -0.00000 0.00001 2.07707 R48 2.91429 0.00007 0.00035 0.00006 0.00041 2.91470 R49 2.64080 0.00002 0.00013 -0.00025 -0.00012 2.64068 R50 2.07502 -0.00002 -0.00010 -0.00002 -0.00012 2.07490 R51 2.73595 -0.00010 0.00008 -0.00010 -0.00002 2.73593 R52 2.71728 -0.00009 0.00012 -0.00021 -0.00009 2.71718 R53 2.06511 0.00000 -0.00006 0.00005 -0.00001 2.06511 R54 2.81183 0.00015 0.00010 -0.00022 -0.00011 2.81172 R55 2.64684 0.00016 0.00002 0.00043 0.00044 2.64728 R56 2.07602 -0.00001 -0.00016 0.00002 -0.00013 2.07589 R57 2.57162 0.00007 0.00030 0.00004 0.00034 2.57196 R58 2.30639 -0.00000 0.00010 -0.00009 0.00001 2.30639 R59 1.91371 -0.00001 -0.00008 0.00001 -0.00008 1.91363 R60 1.91253 -0.00001 -0.00009 -0.00001 -0.00010 1.91244 R61 1.91433 -0.00001 0.00011 -0.00006 0.00005 1.91437 R62 1.91583 -0.00006 0.00002 -0.00001 0.00001 1.91584 R63 1.83342 -0.00000 -0.00000 0.00000 0.00000 1.83342 R64 1.83716 -0.00002 -0.00007 -0.00002 -0.00009 1.83707 R65 1.84340 0.00002 0.00003 0.00001 0.00004 1.84344 R66 1.85180 0.00003 0.00019 -0.00006 0.00012 1.85193 R67 3.06188 -0.00014 0.00034 -0.00029 0.00005 3.06192 R68 1.84022 -0.00006 -0.00009 -0.00007 -0.00016 1.84006 R69 3.01931 -0.00017 -0.00013 -0.00025 -0.00039 3.01892 R70 1.83887 -0.00001 -0.00007 0.00002 -0.00005 1.83882 R71 2.78790 0.00003 -0.00008 0.00004 -0.00004 2.78786 R72 2.78709 0.00004 -0.00006 0.00005 -0.00002 2.78708 R73 3.01039 0.00035 0.00048 0.00023 0.00071 3.01110 R74 3.02894 0.00030 0.00043 -0.00004 0.00039 3.02934 R75 3.07346 -0.00029 0.00072 -0.00033 0.00039 3.07385 R76 3.10132 -0.00088 -0.00020 -0.00068 -0.00087 3.10045 A1 2.08403 -0.00001 0.00003 -0.00011 -0.00007 2.08395 A2 2.11585 0.00005 0.00028 0.00015 0.00042 2.11627 A3 2.08324 -0.00004 -0.00033 -0.00003 -0.00036 2.08288 A4 2.09017 -0.00000 0.00004 0.00009 0.00014 2.09031 A5 2.11932 0.00004 0.00008 0.00022 0.00030 2.11962 A6 2.07340 -0.00004 -0.00013 -0.00029 -0.00043 2.07297 A7 2.09345 0.00007 0.00010 0.00002 0.00012 2.09357 A8 2.16039 -0.00005 -0.00037 0.00014 -0.00023 2.16016 A9 2.02932 -0.00002 0.00026 -0.00016 0.00010 2.02942 A10 2.09891 -0.00001 -0.00002 0.00007 0.00005 2.09896 A11 2.16622 -0.00001 -0.00032 0.00027 -0.00006 2.16616 A12 2.01795 0.00002 0.00035 -0.00033 0.00002 2.01796 A13 2.23822 0.00000 -0.00004 0.00007 0.00004 2.23826 A14 2.01699 0.00002 -0.00011 0.00014 0.00002 2.01701 A15 2.02789 -0.00002 0.00014 -0.00019 -0.00005 2.02784 A16 1.99061 0.00004 0.00003 -0.00004 -0.00001 1.99060 A17 2.17434 -0.00002 -0.00022 0.00005 -0.00017 2.17417 A18 2.11821 -0.00002 0.00019 -0.00002 0.00016 2.11837 A19 1.93978 -0.00032 0.00053 -0.00014 0.00039 1.94016 A20 1.91126 0.00040 0.00013 0.00059 0.00073 1.91199 A21 1.94099 -0.00021 -0.00009 -0.00005 -0.00014 1.94085 A22 1.84098 0.00010 -0.00057 -0.00026 -0.00082 1.84016 A23 1.90800 0.00007 0.00004 -0.00033 -0.00030 1.90769 A24 1.92032 -0.00003 -0.00005 0.00018 0.00013 1.92044 A25 1.93229 -0.00039 -0.00011 -0.00042 -0.00053 1.93176 A26 1.94063 0.00022 0.00007 0.00038 0.00046 1.94108 A27 1.91166 -0.00002 0.00013 -0.00014 -0.00001 1.91165 A28 1.83284 0.00001 -0.00010 0.00020 0.00010 1.83294 A29 1.93305 0.00022 -0.00004 -0.00014 -0.00018 1.93287 A30 1.91237 -0.00004 0.00004 0.00014 0.00017 1.91254 A31 2.07324 0.00001 -0.00005 -0.00009 -0.00013 2.07311 A32 2.05623 -0.00010 -0.00050 -0.00001 -0.00051 2.05573 A33 2.15310 0.00009 0.00055 0.00009 0.00064 2.15374 A34 2.02008 0.00003 0.00001 -0.00004 -0.00003 2.02005 A35 2.32255 -0.00006 0.00002 -0.00002 -0.00000 2.32255 A36 1.94052 0.00003 -0.00002 0.00005 0.00003 1.94055 A37 2.13958 0.00001 0.00022 0.00001 0.00023 2.13982 A38 2.07377 -0.00007 0.00000 -0.00010 -0.00010 2.07368 A39 2.06849 0.00006 -0.00025 0.00010 -0.00015 2.06834 A40 2.21632 0.00003 -0.00003 0.00017 0.00015 2.21647 A41 1.83557 -0.00004 0.00000 -0.00007 -0.00006 1.83551 A42 2.23128 0.00000 -0.00000 -0.00010 -0.00009 2.23118 A43 1.98403 0.00011 -0.00057 -0.00009 -0.00066 1.98337 A44 1.91516 -0.00033 -0.00015 -0.00041 -0.00057 1.91459 A45 1.91448 0.00017 0.00078 0.00004 0.00081 1.91529 A46 1.82324 0.00006 0.00008 0.00034 0.00042 1.82367 A47 1.89498 -0.00004 0.00016 0.00010 0.00026 1.89524 A48 1.93029 0.00003 -0.00034 0.00004 -0.00030 1.92999 A49 2.03759 0.00007 -0.00028 0.00042 0.00013 2.03772 A50 1.90449 0.00009 0.00020 0.00026 0.00045 1.90494 A51 1.89805 -0.00010 0.00011 -0.00034 -0.00022 1.89783 A52 1.83029 -0.00003 0.00026 0.00005 0.00032 1.83061 A53 1.90129 0.00002 0.00002 -0.00041 -0.00039 1.90090 A54 1.88655 -0.00006 -0.00033 0.00003 -0.00030 1.88625 A55 1.76601 0.00001 0.00037 0.00022 0.00060 1.76661 A56 1.91543 0.00003 0.00006 -0.00024 -0.00018 1.91525 A57 1.92485 -0.00003 -0.00013 0.00018 0.00005 1.92490 A58 1.96902 0.00007 -0.00010 -0.00022 -0.00032 1.96870 A59 1.93711 -0.00010 -0.00016 0.00003 -0.00013 1.93699 A60 1.94381 0.00002 -0.00002 0.00004 0.00002 1.94383 A61 1.79700 0.00007 0.00002 -0.00011 -0.00007 1.79693 A62 1.99881 -0.00005 -0.00051 0.00020 -0.00031 1.99849 A63 1.96298 -0.00006 0.00026 -0.00029 -0.00003 1.96294 A64 1.93398 -0.00011 -0.00056 -0.00046 -0.00102 1.93296 A65 1.92192 0.00002 0.00001 -0.00000 0.00000 1.92193 A66 1.85036 0.00013 0.00072 0.00061 0.00134 1.85170 A67 1.80082 -0.00009 0.00012 0.00025 0.00037 1.80119 A68 1.90855 0.00008 -0.00019 0.00008 -0.00011 1.90844 A69 1.97775 -0.00004 0.00007 -0.00024 -0.00017 1.97758 A70 1.87009 0.00003 -0.00036 0.00032 -0.00004 1.87004 A71 1.94950 0.00004 0.00029 -0.00026 0.00003 1.94953 A72 1.94881 -0.00002 0.00005 -0.00009 -0.00005 1.94876 A73 1.76186 -0.00000 -0.00020 0.00025 0.00006 1.76192 A74 1.97920 -0.00003 0.00034 -0.00037 -0.00003 1.97917 A75 1.91071 0.00006 0.00023 -0.00013 0.00010 1.91081 A76 1.98672 0.00002 0.00013 0.00075 0.00087 1.98759 A77 1.89188 0.00001 -0.00022 -0.00039 -0.00061 1.89127 A78 1.92572 -0.00004 -0.00028 -0.00011 -0.00038 1.92533 A79 2.01786 0.00035 0.00041 0.00018 0.00058 2.01844 A80 1.85921 0.00004 0.00002 0.00012 0.00015 1.85936 A81 1.90705 -0.00010 -0.00024 -0.00013 -0.00037 1.90668 A82 1.89972 -0.00036 0.00010 -0.00046 -0.00036 1.89936 A83 1.84926 0.00003 -0.00005 0.00009 0.00004 1.84929 A84 1.93130 0.00005 -0.00027 0.00021 -0.00006 1.93124 A85 2.01538 0.00009 -0.00055 0.00043 -0.00012 2.01527 A86 1.81093 -0.00008 -0.00018 -0.00018 -0.00036 1.81057 A87 1.94537 -0.00001 0.00063 -0.00029 0.00034 1.94571 A88 1.89047 0.00012 0.00028 0.00010 0.00038 1.89086 A89 1.85955 -0.00010 0.00002 0.00024 0.00025 1.85980 A90 1.94277 -0.00002 -0.00022 -0.00033 -0.00055 1.94222 A91 2.03427 0.00005 0.00013 0.00011 0.00024 2.03451 A92 2.07669 -0.00005 -0.00033 0.00017 -0.00017 2.07653 A93 2.17197 -0.00000 0.00018 -0.00028 -0.00010 2.17187 A94 2.01485 -0.00003 0.00092 -0.00025 0.00059 2.01544 A95 2.03901 0.00009 0.00119 0.00021 0.00133 2.04034 A96 2.02325 0.00000 0.00120 -0.00005 0.00105 2.02430 A97 2.00532 0.00004 0.00031 -0.00037 0.00002 2.00534 A98 2.13809 0.00003 -0.00175 0.00070 -0.00098 2.13711 A99 2.03230 -0.00004 -0.00015 -0.00046 -0.00052 2.03179 A100 2.07173 0.00003 -0.00004 0.00007 0.00003 2.07176 A101 1.94614 -0.00003 0.00008 -0.00016 -0.00008 1.94607 A102 1.81476 -0.00003 0.00000 -0.00002 -0.00002 1.81474 A103 1.84321 -0.00001 -0.00000 0.00009 0.00008 1.84329 A104 2.25799 -0.00032 0.00013 -0.00033 -0.00022 2.25777 A105 2.17978 0.00033 0.00013 0.00035 0.00046 2.18024 A106 2.12515 -0.00006 -0.00014 0.00004 -0.00009 2.12506 A107 2.07459 -0.00008 0.00020 -0.00008 0.00012 2.07471 A108 2.08078 0.00013 -0.00010 0.00009 -0.00001 2.08077 A109 1.90784 0.00002 0.00012 -0.00003 0.00009 1.90793 A110 1.92003 0.00015 0.00016 0.00062 0.00078 1.92081 A111 1.85818 -0.00001 -0.00007 -0.00005 -0.00012 1.85806 A112 1.85473 0.00002 -0.00009 0.00001 -0.00008 1.85465 A113 1.97217 0.00008 -0.00043 0.00031 -0.00012 1.97205 A114 1.95029 0.00005 0.00029 0.00043 0.00072 1.95101 A115 1.92102 0.00003 0.00028 0.00016 0.00045 1.92147 A116 1.80902 0.00002 -0.00022 -0.00002 -0.00023 1.80879 A117 2.11896 -0.00009 -0.00033 0.00072 0.00039 2.11935 A118 2.09885 0.00043 0.00055 -0.00043 0.00011 2.09897 A119 2.27678 -0.00123 -0.00204 0.00058 -0.00146 2.27533 A120 1.95703 -0.00006 0.00014 0.00011 0.00025 1.95728 A121 1.86741 -0.00008 0.00086 0.00020 0.00105 1.86846 A122 1.75957 -0.00001 -0.00139 0.00077 -0.00061 1.75896 A123 2.05265 -0.00016 -0.00001 -0.00034 -0.00035 2.05230 A124 2.06957 -0.00017 0.00071 -0.00017 0.00054 2.07011 A125 1.72043 0.00054 -0.00050 -0.00044 -0.00093 1.71949 A126 2.05662 0.00000 0.00030 0.00039 0.00069 2.05731 A127 1.78864 0.00022 -0.00067 -0.00056 -0.00123 1.78741 A128 1.73995 0.00033 0.00056 0.00040 0.00095 1.74090 A129 2.04014 0.00004 -0.00008 0.00012 0.00004 2.04018 A130 2.02259 0.00006 0.00002 -0.00041 -0.00039 2.02219 A131 1.76724 -0.00069 -0.00015 0.00004 -0.00011 1.76713 D1 -0.03839 0.00002 -0.00010 0.00032 0.00022 -0.03817 D2 3.12992 0.00000 0.00035 -0.00056 -0.00021 3.12971 D3 3.09053 -0.00002 -0.00120 0.00025 -0.00095 3.08958 D4 -0.02434 -0.00003 -0.00075 -0.00063 -0.00139 -0.02573 D5 -0.00581 -0.00001 0.00009 -0.00025 -0.00016 -0.00597 D6 3.12776 -0.00006 -0.00090 -0.00012 -0.00102 3.12674 D7 -3.13497 0.00002 0.00118 -0.00019 0.00098 -3.13399 D8 -0.00140 -0.00003 0.00018 -0.00005 0.00013 -0.00128 D9 0.04894 0.00001 0.00019 0.00001 0.00020 0.04914 D10 -3.12902 0.00002 0.00039 -0.00011 0.00029 -3.12874 D11 -3.11866 0.00002 -0.00024 0.00088 0.00063 -3.11803 D12 -0.01345 0.00004 -0.00005 0.00076 0.00072 -0.01273 D13 0.04026 -0.00003 -0.00018 -0.00016 -0.00035 0.03991 D14 3.10295 -0.00009 -0.00065 0.00045 -0.00019 3.10276 D15 -3.09390 0.00002 0.00074 -0.00029 0.00045 -3.09345 D16 -0.03121 -0.00004 0.00028 0.00033 0.00061 -0.03060 D17 -0.01581 -0.00004 -0.00028 -0.00041 -0.00069 -0.01650 D18 -3.11888 -0.00005 -0.00047 -0.00029 -0.00076 -3.11963 D19 3.10944 0.00004 -0.00030 -0.00007 -0.00036 3.10908 D20 0.00637 0.00003 -0.00050 0.00006 -0.00043 0.00594 D21 -0.02921 0.00006 0.00028 0.00050 0.00078 -0.02843 D22 -3.09163 0.00013 0.00072 -0.00011 0.00062 -3.09101 D23 3.12739 -0.00002 0.00030 0.00018 0.00048 3.12787 D24 0.06497 0.00006 0.00074 -0.00043 0.00032 0.06529 D25 0.01151 0.00001 0.00026 -0.00005 0.00020 0.01172 D26 3.13800 0.00001 -0.00088 0.00140 0.00052 3.13852 D27 -0.00733 -0.00004 -0.00081 0.00010 -0.00071 -0.00805 D28 -3.13374 -0.00004 0.00033 -0.00136 -0.00103 -3.13477 D29 0.00507 -0.00003 0.00025 -0.00126 -0.00101 0.00406 D30 -3.12850 0.00006 0.00110 0.00010 0.00119 -3.12730 D31 -0.01231 0.00008 0.00029 0.00159 0.00187 -0.01044 D32 -3.08424 0.00010 -0.00307 -0.00037 -0.00344 -3.08768 D33 3.12155 -0.00001 -0.00053 0.00028 -0.00025 3.12129 D34 0.04962 0.00001 -0.00389 -0.00167 -0.00556 0.04406 D35 -3.03574 -0.00027 -0.00112 0.00135 0.00023 -3.03551 D36 1.21323 -0.00020 -0.00077 0.00125 0.00049 1.21372 D37 -0.91065 -0.00013 -0.00075 0.00145 0.00071 -0.90995 D38 -1.00870 -0.00010 -0.00141 0.00131 -0.00011 -1.00881 D39 -3.04291 -0.00003 -0.00106 0.00121 0.00015 -3.04276 D40 1.11639 0.00004 -0.00104 0.00141 0.00037 1.11676 D41 1.11738 0.00000 -0.00145 0.00190 0.00045 1.11783 D42 -0.91684 0.00008 -0.00110 0.00181 0.00071 -0.91613 D43 -3.04072 0.00015 -0.00107 0.00200 0.00093 -3.03979 D44 -1.67676 0.00061 0.00295 0.00153 0.00448 -1.67228 D45 2.53658 0.00024 0.00285 0.00105 0.00390 2.54047 D46 0.47236 0.00018 0.00320 0.00114 0.00435 0.47671 D47 3.13066 -0.00008 0.00039 0.00041 0.00080 3.13146 D48 1.06058 -0.00016 0.00009 -0.00014 -0.00005 1.06053 D49 -0.99358 -0.00008 0.00031 -0.00012 0.00019 -0.99339 D50 1.10024 0.00001 0.00052 0.00019 0.00072 1.10096 D51 -0.96984 -0.00006 0.00023 -0.00036 -0.00013 -0.96997 D52 -3.02400 0.00001 0.00045 -0.00034 0.00011 -3.02389 D53 -1.01590 -0.00007 0.00035 -0.00014 0.00022 -1.01568 D54 -3.08598 -0.00015 0.00006 -0.00068 -0.00063 -3.08661 D55 1.14305 -0.00008 0.00027 -0.00066 -0.00039 1.14266 D56 1.28911 -0.00025 0.00042 -0.00026 0.00015 1.28927 D57 -2.89794 -0.00019 0.00039 0.00009 0.00048 -2.89746 D58 -0.83499 -0.00011 0.00036 0.00029 0.00065 -0.83434 D59 2.76395 0.00007 0.00356 0.00097 0.00453 2.76848 D60 -0.40059 0.00004 0.00261 0.00064 0.00325 -0.39735 D61 -0.41581 0.00008 0.00376 0.00084 0.00460 -0.41121 D62 2.70283 0.00005 0.00281 0.00051 0.00332 2.70615 D63 3.09870 -0.00008 -0.00188 -0.00018 -0.00206 3.09665 D64 0.01354 -0.00007 -0.00145 -0.00040 -0.00185 0.01169 D65 -0.03322 -0.00006 -0.00208 0.00036 -0.00172 -0.03494 D66 -3.11838 -0.00004 -0.00165 0.00014 -0.00151 -3.11989 D67 -0.01069 0.00004 0.00092 0.00049 0.00141 -0.00928 D68 3.13764 0.00011 0.00072 0.00090 0.00162 3.13927 D69 3.12333 0.00002 0.00108 0.00007 0.00114 3.12447 D70 -0.01153 0.00009 0.00088 0.00048 0.00136 -0.01017 D71 3.13648 -0.00006 -0.00051 -0.00007 -0.00058 3.13590 D72 0.00423 -0.00004 -0.00070 0.00045 -0.00025 0.00397 D73 2.83735 0.00007 0.00132 0.00063 0.00197 2.83932 D74 0.36690 -0.00002 -0.00338 0.00078 -0.00263 0.36427 D75 -0.36051 0.00005 0.00090 0.00084 0.00176 -0.35875 D76 -2.83096 -0.00004 -0.00380 0.00099 -0.00284 -2.83379 D77 -0.01403 0.00005 0.00096 0.00021 0.00117 -0.01287 D78 -3.10152 0.00006 0.00135 0.00000 0.00135 -3.10017 D79 0.00709 0.00001 0.00017 -0.00033 -0.00017 0.00693 D80 3.14045 -0.00007 0.00041 -0.00083 -0.00043 3.14003 D81 0.01364 -0.00010 -0.00068 -0.00116 -0.00184 0.01180 D82 3.08958 -0.00015 0.00248 0.00065 0.00313 3.09271 D83 -3.12114 -0.00003 -0.00088 -0.00075 -0.00162 -3.12276 D84 -0.04520 -0.00008 0.00229 0.00106 0.00335 -0.04185 D85 -2.75234 0.00035 0.00171 0.00170 0.00341 -2.74893 D86 1.44685 0.00025 0.00160 0.00194 0.00354 1.45039 D87 -0.70090 0.00023 0.00168 0.00193 0.00360 -0.69730 D88 -0.66509 0.00005 0.00127 0.00137 0.00263 -0.66245 D89 -2.74909 -0.00005 0.00115 0.00161 0.00276 -2.74632 D90 1.38635 -0.00008 0.00123 0.00160 0.00282 1.38917 D91 1.39495 0.00010 0.00099 0.00164 0.00263 1.39759 D92 -0.68904 -0.00001 0.00088 0.00188 0.00276 -0.68628 D93 -2.83679 -0.00003 0.00096 0.00186 0.00282 -2.83397 D94 2.65420 -0.00009 -0.00251 -0.00104 -0.00356 2.65064 D95 0.52114 -0.00008 -0.00180 -0.00092 -0.00272 0.51842 D96 -1.51460 -0.00008 -0.00187 -0.00125 -0.00311 -1.51771 D97 -2.41031 -0.00015 0.00072 -0.00104 -0.00032 -2.41062 D98 1.77191 -0.00003 0.00166 -0.00051 0.00115 1.77306 D99 -0.34212 -0.00012 0.00087 -0.00125 -0.00037 -0.34249 D100 -0.30053 -0.00002 0.00099 -0.00041 0.00057 -0.29995 D101 -2.40149 0.00011 0.00193 0.00012 0.00204 -2.39945 D102 1.76766 0.00002 0.00114 -0.00062 0.00052 1.76818 D103 1.71559 -0.00009 0.00075 -0.00054 0.00021 1.71580 D104 -0.38537 0.00003 0.00169 -0.00001 0.00167 -0.38370 D105 -2.49940 -0.00006 0.00090 -0.00075 0.00015 -2.49925 D106 2.93332 0.00015 -0.00050 0.00096 0.00047 2.93378 D107 0.73785 0.00003 -0.00043 0.00028 -0.00015 0.73771 D108 -1.28848 0.00005 -0.00043 0.00071 0.00028 -1.28820 D109 0.56129 -0.00006 -0.00028 -0.00127 -0.00155 0.55974 D110 -1.42451 -0.00008 0.00015 -0.00178 -0.00163 -1.42614 D111 2.67241 -0.00008 0.00018 -0.00154 -0.00136 2.67105 D112 2.60650 0.00002 -0.00003 -0.00152 -0.00155 2.60495 D113 0.62070 -0.00001 0.00039 -0.00203 -0.00164 0.61907 D114 -1.56556 -0.00001 0.00043 -0.00179 -0.00136 -1.56693 D115 -1.48120 0.00001 -0.00026 -0.00161 -0.00187 -1.48307 D116 2.81619 -0.00001 0.00016 -0.00212 -0.00196 2.81423 D117 0.62993 -0.00001 0.00020 -0.00188 -0.00169 0.62824 D118 -2.74509 0.00005 0.00156 -0.00009 0.00147 -2.74363 D119 1.58332 -0.00002 0.00112 -0.00010 0.00102 1.58434 D120 -0.60856 0.00005 0.00142 0.00000 0.00142 -0.60714 D121 -0.19395 -0.00001 -0.00115 0.00032 -0.00083 -0.19478 D122 -2.32583 -0.00002 -0.00135 -0.00054 -0.00190 -2.32773 D123 1.79859 0.00001 -0.00141 -0.00004 -0.00145 1.79714 D124 1.95096 -0.00010 -0.00202 0.00025 -0.00178 1.94919 D125 -0.18092 -0.00010 -0.00222 -0.00062 -0.00284 -0.18376 D126 -2.33968 -0.00007 -0.00228 -0.00012 -0.00239 -2.34207 D127 -2.29064 0.00001 -0.00147 0.00072 -0.00075 -2.29139 D128 1.86067 0.00001 -0.00167 -0.00014 -0.00182 1.85885 D129 -0.29810 0.00004 -0.00173 0.00036 -0.00137 -0.29947 D130 0.39276 -0.00004 -0.00265 -0.00520 -0.00784 0.38491 D131 -1.63041 -0.00001 -0.00198 -0.00487 -0.00684 -1.63726 D132 2.56768 -0.00005 -0.00211 -0.00498 -0.00709 2.56059 D133 1.83587 -0.00024 -0.00024 0.00034 0.00010 1.83598 D134 -0.27699 -0.00002 -0.00065 0.00073 0.00008 -0.27691 D135 -2.36386 -0.00004 -0.00022 0.00048 0.00026 -2.36360 D136 -2.43378 -0.00017 -0.00054 0.00067 0.00013 -2.43365 D137 1.73655 0.00004 -0.00095 0.00105 0.00010 1.73665 D138 -0.35032 0.00002 -0.00052 0.00081 0.00029 -0.35003 D139 -0.29435 -0.00016 -0.00055 0.00061 0.00006 -0.29429 D140 -2.40721 0.00006 -0.00095 0.00099 0.00004 -2.40718 D141 1.78910 0.00004 -0.00052 0.00075 0.00022 1.78932 D142 -0.61399 0.00001 0.00002 0.00133 0.00136 -0.61264 D143 -2.55441 0.00006 0.00015 0.00085 0.00100 -2.55341 D144 1.58892 0.00000 0.00000 0.00102 0.00102 1.58994 D145 2.71424 0.00014 0.00094 -0.00005 0.00089 2.71513 D146 0.64844 -0.00001 0.00100 -0.00028 0.00072 0.64916 D147 -1.44402 0.00007 0.00105 0.00037 0.00142 -1.44261 D148 -1.44234 0.00010 0.00129 0.00003 0.00133 -1.44101 D149 2.77505 -0.00004 0.00135 -0.00020 0.00116 2.77621 D150 0.68259 0.00003 0.00141 0.00045 0.00185 0.68444 D151 0.70756 0.00007 0.00086 0.00012 0.00098 0.70854 D152 -1.35823 -0.00007 0.00092 -0.00011 0.00081 -1.35743 D153 2.83249 0.00000 0.00097 0.00054 0.00150 2.83399 D154 0.02686 -0.00001 0.00254 0.00270 0.00525 0.03211 D155 -1.97445 0.00000 0.00247 0.00214 0.00460 -1.96985 D156 2.17740 0.00001 0.00288 0.00219 0.00506 2.18246 D157 -0.99669 0.00005 0.00144 -0.00049 0.00095 -0.99574 D158 2.22673 0.00009 -0.00249 -0.00277 -0.00527 2.22146 D159 1.09417 0.00006 0.00182 -0.00056 0.00127 1.09544 D160 -1.96559 0.00010 -0.00212 -0.00284 -0.00495 -1.97054 D161 -3.11158 -0.00006 0.00154 -0.00050 0.00104 -3.11054 D162 0.11184 -0.00002 -0.00240 -0.00278 -0.00518 0.10666 D163 -0.14953 0.00008 0.00148 0.00012 0.00160 -0.14793 D164 -2.33630 -0.00015 0.00091 0.00010 0.00101 -2.33529 D165 1.92153 -0.00000 0.00106 0.00015 0.00121 1.92274 D166 0.68859 -0.00001 -0.00088 -0.00063 -0.00151 0.68708 D167 -2.52986 -0.00007 -0.00132 -0.00003 -0.00136 -2.53122 D168 2.70965 0.00004 -0.00123 -0.00053 -0.00176 2.70789 D169 -0.50880 -0.00003 -0.00168 0.00006 -0.00161 -0.51042 D170 -1.48177 0.00002 -0.00133 -0.00074 -0.00207 -1.48384 D171 1.58296 -0.00005 -0.00178 -0.00014 -0.00192 1.58104 D172 -0.87878 -0.00001 -0.00025 0.00009 -0.00016 -0.87893 D173 -3.02892 -0.00014 0.00034 -0.00036 -0.00002 -3.02894 D174 1.21546 -0.00009 0.00028 -0.00053 -0.00025 1.21521 D175 -3.00371 -0.00003 0.00093 -0.00041 0.00055 -3.00316 D176 -0.36163 0.00004 -0.00191 -0.00084 -0.00277 -0.36439 D177 0.16223 -0.00000 0.00195 -0.00006 0.00190 0.16413 D178 2.80431 0.00006 -0.00089 -0.00050 -0.00141 2.80290 D179 -2.83834 0.00002 0.01255 0.00496 0.01751 -2.82083 D180 1.16987 0.00033 0.01179 0.00517 0.01695 1.18682 D181 -0.61976 -0.00023 0.01256 0.00532 0.01790 -0.60186 D182 -0.37957 -0.00016 -0.00889 -0.00494 -0.01383 -0.39340 D183 -2.64583 -0.00041 -0.00843 -0.00489 -0.01332 -2.65915 D184 1.82356 0.00017 -0.00826 -0.00492 -0.01318 1.81039 D185 1.85978 -0.00016 -0.00557 -0.00017 -0.00573 1.85404 D186 -0.35998 0.00011 -0.00652 -0.00023 -0.00674 -0.36672 D187 -2.60559 0.00001 -0.00702 0.00055 -0.00648 -2.61207 D188 2.18043 0.00010 0.00290 -0.00115 0.00174 2.18217 D189 -0.09595 -0.00012 0.00312 -0.00128 0.00184 -0.09411 D190 -2.31029 0.00032 0.00326 -0.00086 0.00241 -2.30789 D191 -1.99119 0.00019 -0.00069 0.00066 -0.00002 -1.99121 D192 0.15098 0.00001 -0.00115 0.00130 0.00014 0.15112 D193 2.38518 0.00014 -0.00112 0.00039 -0.00074 2.38444 D194 3.09054 -0.00036 0.00424 -0.00204 0.00221 3.09274 D195 -0.96655 -0.00008 0.00505 -0.00149 0.00355 -0.96300 D196 1.25927 -0.00052 0.00484 -0.00157 0.00327 1.26254 Item Value Threshold Converged? Maximum Force 0.001230 0.002500 YES RMS Force 0.000144 0.001667 YES Maximum Displacement 0.041429 0.010000 NO RMS Displacement 0.011346 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H28N7O14P2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.359274 -4.099356 0.096866 2 6 0 1.833016 -3.397425 1.204905 3 6 0 0.157393 -3.728681 -0.478755 4 6 0 -0.094329 -1.972629 1.092117 5 6 0 4.892024 -1.512249 1.332939 6 6 0 3.029981 0.512515 -2.043782 7 6 0 -0.177963 3.610270 -0.953458 8 6 0 -4.940063 -1.034353 0.609693 9 6 0 1.112489 -2.299820 1.692876 10 6 0 3.960211 -1.173331 -1.147489 11 6 0 4.537673 -2.403896 -0.773303 12 6 0 3.926734 -0.190779 -0.152933 13 6 0 1.222131 3.627015 -0.379300 14 6 0 -3.869301 -1.442974 -0.381719 15 6 0 2.296309 4.053768 -1.389083 16 6 0 -4.110156 -2.756449 -1.166058 17 6 0 3.565042 3.429558 -0.760823 18 6 0 -2.693281 -3.438852 -1.154614 19 6 0 3.028024 2.153271 -0.075506 20 6 0 -1.816337 -2.284454 -0.628017 21 6 0 1.677575 -1.558538 2.889691 22 7 0 4.596320 -3.476058 -1.617196 23 7 0 1.247471 -0.280286 3.072644 24 7 0 4.992244 -2.550975 0.484076 25 7 0 4.371609 -0.301697 1.102361 26 7 0 3.390467 -0.714210 -2.324497 27 7 0 3.328616 0.906988 -0.748200 28 7 0 -0.551780 -2.694997 0.039957 29 8 0 2.355506 5.468459 -1.455784 30 8 0 -4.567772 -2.572378 -2.493753 31 8 0 4.047039 4.276784 0.257728 32 8 0 -2.300286 -3.922738 -2.405255 33 8 0 -1.040411 1.339296 1.709704 34 8 0 -5.601149 2.464401 1.447123 35 8 0 2.454280 -2.138276 3.631466 36 8 0 -1.581176 0.886528 -0.761415 37 8 0 -5.004119 1.534018 -0.942129 38 8 0 1.600395 2.303178 0.007430 39 8 0 -2.631348 -1.653656 0.320836 40 8 0 -1.164174 3.339094 0.077455 41 8 0 -4.577361 0.196205 1.274177 42 8 0 -3.206198 2.253308 0.854616 43 15 0 -1.714725 1.865946 0.333726 44 15 0 -4.663465 1.592637 0.491650 45 1 0 1.920926 -4.921722 -0.329766 46 1 0 2.765593 -3.666602 1.688841 47 1 0 -0.269958 -4.215563 -1.348337 48 1 0 -0.733868 -1.162451 1.416849 49 1 0 5.271972 -1.687740 2.335544 50 1 0 2.533227 1.179925 -2.735439 51 1 0 -0.426359 4.601118 -1.339855 52 1 0 -0.270803 2.864449 -1.747604 53 1 0 -5.038509 -1.769929 1.410456 54 1 0 -5.897114 -0.927008 0.090779 55 1 0 1.261610 4.307018 0.482219 56 1 0 -3.719584 -0.622373 -1.098144 57 1 0 2.088476 3.614541 -2.375184 58 1 0 -4.843733 -3.404874 -0.679828 59 1 0 4.346112 3.196862 -1.498312 60 1 0 -2.682455 -4.247833 -0.412307 61 1 0 3.465346 2.069096 0.922439 62 1 0 -1.534564 -1.593351 -1.434063 63 1 0 5.256910 -4.198575 -1.358249 64 1 0 4.514522 -3.284338 -2.607515 65 1 0 1.731307 0.232501 3.800109 66 1 0 0.846523 0.271336 2.322459 67 1 0 2.741253 5.733821 -2.305536 68 1 0 -4.331076 -1.683296 -2.807692 69 1 0 3.873541 5.190240 -0.037424 70 1 0 -3.018851 -3.687502 -3.028732 71 1 0 -1.354993 1.820197 2.495768 72 1 0 -6.091708 3.142519 0.950779 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0880496 0.0598770 0.0437375 724 basis functions, 1392 primitive gaussians, 724 cartesian basis functions 172 alpha electrons 172 beta electrons nuclear repulsion energy 6706.1486992534 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2936.12145483 A.U. after 10 cycles Convg = 0.6120D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000773662 RMS 0.000100878 Step number 60 out of a maximum of 413 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.69D+00 RLast= 4.95D-02 DXMaxT set to 6.17D-01 Eigenvalues --- 0.00172 0.00180 0.00325 0.00381 0.00397 Eigenvalues --- 0.00487 0.00730 0.00740 0.00814 0.01056 Eigenvalues --- 0.01280 0.01319 0.01386 0.01464 0.01608 Eigenvalues --- 0.01718 0.01885 0.01978 0.02021 0.02059 Eigenvalues --- 0.02085 0.02099 0.02155 0.02215 0.02228 Eigenvalues --- 0.02309 0.02323 0.02346 0.02465 0.02622 Eigenvalues --- 0.02689 0.02747 0.02851 0.03041 0.03118 Eigenvalues --- 0.03221 0.03326 0.03416 0.03597 0.03767 Eigenvalues --- 0.03779 0.03886 0.04084 0.04216 0.04362 Eigenvalues --- 0.04504 0.04575 0.04796 0.04968 0.05039 Eigenvalues --- 0.05294 0.05404 0.05431 0.05547 0.05578 Eigenvalues --- 0.05753 0.05793 0.05871 0.05957 0.06048 Eigenvalues --- 0.06163 0.06281 0.06405 0.06789 0.07033 Eigenvalues --- 0.07156 0.07962 0.08228 0.08491 0.08680 Eigenvalues --- 0.08963 0.09131 0.10157 0.11046 0.11719 Eigenvalues --- 0.11965 0.12140 0.13408 0.13945 0.14079 Eigenvalues --- 0.14155 0.14530 0.14728 0.15103 0.15544 Eigenvalues --- 0.15719 0.15914 0.15959 0.15981 0.15989 Eigenvalues --- 0.16007 0.16018 0.16036 0.16043 0.16091 Eigenvalues --- 0.16122 0.16218 0.16238 0.16273 0.16978 Eigenvalues --- 0.17112 0.17374 0.18295 0.18782 0.19181 Eigenvalues --- 0.19262 0.19511 0.19757 0.20209 0.20827 Eigenvalues --- 0.21115 0.22065 0.22341 0.22850 0.23209 Eigenvalues --- 0.23559 0.23718 0.23802 0.24036 0.24281 Eigenvalues --- 0.24836 0.24879 0.25052 0.25174 0.25225 Eigenvalues --- 0.25485 0.25882 0.26006 0.26303 0.27786 Eigenvalues --- 0.27853 0.28217 0.28830 0.29042 0.30553 Eigenvalues --- 0.31564 0.33578 0.33901 0.33996 0.34107 Eigenvalues --- 0.34189 0.34205 0.34231 0.34238 0.34282 Eigenvalues --- 0.34339 0.34406 0.34846 0.35393 0.35847 Eigenvalues --- 0.37195 0.38200 0.38869 0.39305 0.39555 Eigenvalues --- 0.40064 0.40517 0.40820 0.41154 0.41470 Eigenvalues --- 0.41671 0.43220 0.43598 0.43677 0.43761 Eigenvalues --- 0.43944 0.44016 0.44221 0.44558 0.44789 Eigenvalues --- 0.44970 0.45822 0.47338 0.49137 0.49438 Eigenvalues --- 0.50490 0.50942 0.51150 0.51193 0.51359 Eigenvalues --- 0.51641 0.52093 0.52625 0.53348 0.53679 Eigenvalues --- 0.54004 0.55816 0.56078 0.57394 0.60862 Eigenvalues --- 0.61015 0.61284 0.62084 0.63357 0.65628 Eigenvalues --- 0.65872 0.73399 0.76879 0.78573 0.80897 Eigenvalues --- 0.88297 0.93865 0.95491 0.97768 0.98787 Eigenvalues --- 0.99609 1.00527 1.38115 2.13115 7.79967 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.289 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.68011 -0.19362 -0.53951 -0.25128 0.67193 DIIS coeff's: -0.49368 0.01136 0.23923 -0.28756 0.09112 DIIS coeff's: 0.07920 0.03822 -0.00829 -0.04868 0.00305 DIIS coeff's: 0.02610 -0.02101 0.01455 -0.01124 Cosine: 0.662 > 0.500 Length: 1.477 GDIIS step was calculated using 19 of the last 27 vectors. Iteration 1 RMS(Cart)= 0.01218713 RMS(Int)= 0.00002876 Iteration 2 RMS(Cart)= 0.00008174 RMS(Int)= 0.00000944 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000944 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63540 -0.00005 -0.00022 0.00000 -0.00022 2.63518 R2 2.61388 -0.00004 0.00012 0.00002 0.00015 2.61403 R3 2.04733 -0.00000 0.00002 -0.00004 -0.00002 2.04731 R4 2.64697 0.00006 0.00021 0.00003 0.00024 2.64722 R5 2.04959 -0.00004 -0.00001 -0.00002 -0.00003 2.04956 R6 2.56369 0.00001 -0.00023 0.00008 -0.00015 2.56354 R7 2.04916 -0.00000 -0.00008 0.00001 -0.00008 2.04908 R8 2.62146 0.00001 -0.00010 -0.00004 -0.00013 2.62133 R9 2.56204 0.00002 0.00023 0.00005 0.00028 2.56231 R10 2.04479 -0.00002 0.00012 -0.00007 0.00006 2.04485 R11 2.54206 -0.00001 0.00004 -0.00006 -0.00003 2.54203 R12 2.52788 -0.00003 -0.00005 0.00002 -0.00003 2.52785 R13 2.05309 0.00004 -0.00001 0.00007 0.00006 2.05316 R14 2.47374 -0.00003 0.00006 0.00003 0.00009 2.47383 R15 2.62075 0.00004 -0.00020 0.00009 -0.00011 2.62064 R16 2.04457 0.00001 -0.00008 0.00000 -0.00007 2.04449 R17 2.85980 -0.00002 -0.00008 0.00004 -0.00004 2.85976 R18 2.74429 0.00003 0.00062 -0.00006 0.00056 2.74485 R19 2.06386 -0.00001 -0.00007 0.00000 -0.00007 2.06378 R20 2.06624 0.00001 -0.00000 -0.00000 -0.00000 2.06623 R21 2.86367 0.00011 0.00000 -0.00004 -0.00003 2.86363 R22 2.73022 0.00011 -0.00005 0.00000 -0.00004 2.73018 R23 2.06317 -0.00001 0.00002 -0.00004 -0.00002 2.06315 R24 2.06728 0.00001 -0.00007 0.00008 0.00001 2.06729 R25 2.86665 -0.00001 -0.00025 0.00018 -0.00006 2.86659 R26 2.66429 0.00000 -0.00008 0.00009 0.00002 2.66431 R27 2.64269 -0.00002 0.00020 -0.00008 0.00013 2.64282 R28 2.61899 0.00001 -0.00017 0.00005 -0.00011 2.61888 R29 2.58079 -0.00004 -0.00025 0.00004 -0.00021 2.58058 R30 2.54185 0.00009 0.00008 0.00003 0.00011 2.54196 R31 2.52544 -0.00001 -0.00004 -0.00004 -0.00008 2.52536 R32 2.61656 -0.00010 -0.00012 -0.00008 -0.00021 2.61635 R33 2.90037 -0.00001 0.00018 0.00000 0.00018 2.90055 R34 2.70250 -0.00013 0.00038 -0.00015 0.00022 2.70272 R35 2.07541 0.00002 -0.00014 0.00004 -0.00010 2.07531 R36 2.92658 -0.00002 -0.00009 0.00011 0.00002 2.92661 R37 2.71917 0.00008 0.00001 -0.00010 -0.00009 2.71908 R38 2.07790 -0.00002 0.00008 -0.00003 0.00005 2.07795 R39 2.92391 0.00003 -0.00024 0.00021 -0.00004 2.92387 R40 2.67869 0.00004 -0.00011 0.00019 0.00008 2.67877 R41 2.07742 -0.00001 -0.00000 -0.00005 -0.00006 2.07736 R42 2.97194 -0.00010 -0.00018 -0.00012 -0.00029 2.97165 R43 2.67653 0.00006 0.00013 0.00006 0.00019 2.67672 R44 2.06578 0.00002 0.00012 -0.00005 0.00006 2.06585 R45 2.91959 0.00003 0.00014 -0.00004 0.00011 2.91969 R46 2.66415 -0.00004 0.00017 -0.00022 -0.00005 2.66410 R47 2.07707 0.00001 -0.00000 0.00001 0.00001 2.07708 R48 2.91470 -0.00004 0.00047 -0.00016 0.00031 2.91501 R49 2.64068 -0.00002 -0.00003 -0.00023 -0.00026 2.64042 R50 2.07490 0.00001 -0.00011 0.00009 -0.00002 2.07488 R51 2.73593 -0.00013 -0.00003 -0.00000 -0.00003 2.73589 R52 2.71718 0.00002 -0.00014 0.00003 -0.00011 2.71708 R53 2.06511 0.00001 0.00001 0.00003 0.00004 2.06515 R54 2.81172 0.00008 -0.00008 -0.00003 -0.00012 2.81160 R55 2.64728 0.00024 0.00014 0.00019 0.00033 2.64761 R56 2.07589 0.00002 -0.00010 0.00008 -0.00002 2.07587 R57 2.57196 0.00003 0.00049 -0.00008 0.00041 2.57237 R58 2.30639 -0.00005 0.00000 -0.00009 -0.00008 2.30631 R59 1.91363 -0.00001 -0.00002 -0.00000 -0.00003 1.91361 R60 1.91244 -0.00001 -0.00008 -0.00001 -0.00009 1.91235 R61 1.91437 -0.00002 0.00007 -0.00009 -0.00002 1.91435 R62 1.91584 -0.00001 0.00003 -0.00005 -0.00002 1.91582 R63 1.83342 -0.00000 -0.00001 0.00002 0.00001 1.83343 R64 1.83707 -0.00002 -0.00008 -0.00005 -0.00013 1.83694 R65 1.84344 0.00001 0.00005 0.00001 0.00006 1.84350 R66 1.85193 -0.00001 0.00011 -0.00005 0.00006 1.85199 R67 3.06192 -0.00000 -0.00038 -0.00010 -0.00048 3.06144 R68 1.84006 0.00002 -0.00019 0.00004 -0.00015 1.83991 R69 3.01892 -0.00007 -0.00038 0.00003 -0.00035 3.01857 R70 1.83882 0.00002 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0.00228 -2.39717 D102 1.76818 0.00005 -0.00010 0.00126 0.00115 1.76933 D103 1.71580 -0.00006 -0.00042 0.00107 0.00064 1.71645 D104 -0.38370 0.00000 0.00050 0.00146 0.00196 -0.38174 D105 -2.49925 -0.00001 -0.00036 0.00119 0.00083 -2.49842 D106 2.93378 -0.00025 0.00080 -0.00028 0.00053 2.93431 D107 0.73771 -0.00002 0.00043 -0.00045 -0.00002 0.73769 D108 -1.28820 -0.00004 0.00072 -0.00042 0.00030 -1.28790 D109 0.55974 -0.00003 -0.00085 0.00010 -0.00075 0.55900 D110 -1.42614 -0.00003 -0.00097 0.00005 -0.00092 -1.42706 D111 2.67105 -0.00004 -0.00079 -0.00011 -0.00090 2.67015 D112 2.60495 0.00000 -0.00091 0.00019 -0.00072 2.60423 D113 0.61907 0.00001 -0.00103 0.00014 -0.00089 0.61817 D114 -1.56693 -0.00000 -0.00085 -0.00003 -0.00088 -1.56780 D115 -1.48307 -0.00001 -0.00103 -0.00013 -0.00116 -1.48422 D116 2.81423 -0.00001 -0.00116 -0.00018 -0.00133 2.81290 D117 0.62824 -0.00002 -0.00098 -0.00034 -0.00131 0.62693 D118 -2.74363 0.00004 0.00098 -0.00005 0.00093 -2.74270 D119 1.58434 0.00001 0.00067 -0.00022 0.00045 1.58478 D120 -0.60714 0.00003 0.00095 -0.00011 0.00084 -0.60630 D121 -0.19478 -0.00005 -0.00011 -0.00141 -0.00152 -0.19630 D122 -2.32773 0.00001 -0.00064 -0.00164 -0.00229 -2.33002 D123 1.79714 0.00002 -0.00087 -0.00104 -0.00191 1.79523 D124 1.94919 -0.00009 -0.00082 -0.00142 -0.00225 1.94694 D125 -0.18376 -0.00004 -0.00136 -0.00166 -0.00302 -0.18678 D126 -2.34207 -0.00003 -0.00159 -0.00105 -0.00264 -2.34471 D127 -2.29139 -0.00005 -0.00012 -0.00150 -0.00163 -2.29302 D128 1.85885 0.00001 -0.00066 -0.00174 -0.00240 1.85645 D129 -0.29947 0.00002 -0.00089 -0.00113 -0.00202 -0.30149 D130 0.38491 0.00000 -0.00647 -0.00459 -0.01106 0.37386 D131 -1.63726 -0.00002 -0.00576 -0.00445 -0.01022 -1.64748 D132 2.56059 -0.00004 -0.00604 -0.00437 -0.01041 2.55018 D133 1.83598 -0.00008 -0.00042 -0.00074 -0.00116 1.83482 D134 -0.27691 0.00000 -0.00005 -0.00083 -0.00088 -0.27779 D135 -2.36360 -0.00002 -0.00005 -0.00096 -0.00101 -2.36461 D136 -2.43365 -0.00006 -0.00045 -0.00058 -0.00103 -2.43468 D137 1.73665 0.00003 -0.00008 -0.00067 -0.00075 1.73590 D138 -0.35003 0.00001 -0.00009 -0.00079 -0.00088 -0.35091 D139 -0.29429 -0.00005 -0.00050 -0.00065 -0.00115 -0.29544 D140 -2.40718 0.00003 -0.00013 -0.00074 -0.00087 -2.40805 D141 1.78932 0.00001 -0.00013 -0.00086 -0.00100 1.78832 D142 -0.61264 0.00001 0.00191 0.00166 0.00358 -0.60906 D143 -2.55341 0.00004 0.00173 0.00169 0.00341 -2.55001 D144 1.58994 0.00002 0.00177 0.00184 0.00361 1.59355 D145 2.71513 0.00014 0.00008 0.00090 0.00098 2.71611 D146 0.64916 0.00003 0.00031 0.00120 0.00151 0.65067 D147 -1.44261 0.00003 0.00050 0.00134 0.00184 -1.44077 D148 -1.44101 0.00011 0.00082 0.00071 0.00152 -1.43948 D149 2.77621 0.00000 0.00104 0.00101 0.00206 2.77827 D150 0.68444 0.00001 0.00124 0.00114 0.00238 0.68683 D151 0.70854 0.00008 -0.00006 0.00123 0.00117 0.70971 D152 -1.35743 -0.00003 0.00017 0.00153 0.00170 -1.35572 D153 2.83399 -0.00003 0.00036 0.00167 0.00202 2.83602 D154 0.03211 0.00000 0.00341 0.00418 0.00760 0.03971 D155 -1.96985 0.00002 0.00289 0.00431 0.00719 -1.96266 D156 2.18246 0.00003 0.00404 0.00341 0.00745 2.18991 D157 -0.99574 -0.00005 -0.00386 -0.00198 -0.00585 -1.00158 D158 2.22146 -0.00002 -0.01087 -0.00136 -0.01223 2.20923 D159 1.09544 -0.00002 -0.00388 -0.00184 -0.00571 1.08973 D160 -1.97054 0.00000 -0.01089 -0.00121 -0.01210 -1.98263 D161 -3.11054 -0.00007 -0.00379 -0.00176 -0.00555 -3.11609 D162 0.10666 -0.00004 -0.01080 -0.00114 -0.01193 0.09473 D163 -0.14793 0.00002 0.00105 0.00132 0.00237 -0.14556 D164 -2.33529 -0.00013 0.00078 0.00105 0.00183 -2.33345 D165 1.92274 -0.00004 0.00063 0.00121 0.00184 1.92458 D166 0.68708 -0.00009 -0.00500 0.00009 -0.00491 0.68217 D167 -2.53122 -0.00012 -0.00468 -0.00000 -0.00469 -2.53591 D168 2.70789 -0.00012 -0.00541 -0.00026 -0.00567 2.70221 D169 -0.51042 -0.00015 -0.00510 -0.00036 -0.00545 -0.51587 D170 -1.48384 0.00001 -0.00559 -0.00019 -0.00578 -1.48963 D171 1.58104 -0.00002 -0.00528 -0.00028 -0.00556 1.57548 D172 -0.87893 -0.00002 -0.00032 -0.00055 -0.00087 -0.87981 D173 -3.02894 0.00014 -0.00009 -0.00047 -0.00055 -3.02949 D174 1.21521 -0.00002 -0.00008 -0.00069 -0.00078 1.21443 D175 -3.00316 -0.00002 -0.00118 0.00017 -0.00099 -3.00415 D176 -0.36439 0.00002 -0.00178 0.00052 -0.00128 -0.36567 D177 0.16413 -0.00005 0.00006 -0.00088 -0.00080 0.16334 D178 2.80290 -0.00001 -0.00054 -0.00052 -0.00108 2.80182 D179 -2.82083 -0.00002 0.01249 0.00246 0.01495 -2.80588 D180 1.18682 0.00007 0.01224 0.00292 0.01516 1.20198 D181 -0.60186 -0.00001 0.01260 0.00225 0.01485 -0.58701 D182 -0.39340 -0.00015 -0.01003 -0.00475 -0.01478 -0.40818 D183 -2.65915 -0.00006 -0.00947 -0.00463 -0.01410 -2.67326 D184 1.81039 -0.00014 -0.00949 -0.00493 -0.01441 1.79597 D185 1.85404 -0.00006 0.00227 -0.00086 0.00141 1.85545 D186 -0.36672 -0.00006 0.00136 -0.00059 0.00077 -0.36594 D187 -2.61207 -0.00013 0.00162 -0.00030 0.00132 -2.61075 D188 2.18217 -0.00030 -0.00273 -0.00050 -0.00323 2.17895 D189 -0.09411 -0.00032 -0.00241 -0.00032 -0.00273 -0.09684 D190 -2.30789 -0.00050 -0.00217 -0.00026 -0.00243 -2.31032 D191 -1.99121 -0.00009 -0.00136 0.00055 -0.00080 -1.99201 D192 0.15112 -0.00011 -0.00103 0.00058 -0.00045 0.15067 D193 2.38444 -0.00018 -0.00175 0.00027 -0.00148 2.38296 D194 3.09274 -0.00037 -0.00190 -0.00210 -0.00400 3.08874 D195 -0.96300 -0.00042 -0.00114 -0.00200 -0.00314 -0.96614 D196 1.26254 -0.00043 -0.00138 -0.00173 -0.00311 1.25943 Item Value Threshold Converged? Maximum Force 0.000774 0.002500 YES RMS Force 0.000101 0.001667 YES Maximum Displacement 0.075057 0.010000 NO RMS Displacement 0.012225 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H28N7O14P2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.383039 -4.092186 0.113972 2 6 0 1.852764 -3.383796 1.219463 3 6 0 0.181080 -3.727458 -0.465461 4 6 0 -0.078114 -1.964724 1.096713 5 6 0 4.907907 -1.494656 1.319490 6 6 0 2.997011 0.512161 -2.040472 7 6 0 -0.195349 3.612987 -0.954617 8 6 0 -4.930059 -1.055075 0.606074 9 6 0 1.128607 -2.285546 1.700931 10 6 0 3.945744 -1.166886 -1.150845 11 6 0 4.533632 -2.393598 -0.780225 12 6 0 3.917888 -0.182291 -0.158044 13 6 0 1.204995 3.633367 -0.381238 14 6 0 -3.854619 -1.458516 -0.382365 15 6 0 2.277606 4.057482 -1.393942 16 6 0 -4.086820 -2.772696 -1.168153 17 6 0 3.547443 3.433475 -0.767765 18 6 0 -2.667090 -3.448678 -1.151905 19 6 0 3.011208 2.159133 -0.078098 20 6 0 -1.796977 -2.289622 -0.623732 21 6 0 1.690201 -1.537499 2.895135 22 7 0 4.587108 -3.467946 -1.621496 23 7 0 1.252579 -0.261155 3.075147 24 7 0 5.003874 -2.534965 0.472099 25 7 0 4.377935 -0.287651 1.092206 26 7 0 3.360583 -0.713425 -2.322400 27 7 0 3.307089 0.910726 -0.748899 28 7 0 -0.531949 -2.693535 0.047247 29 8 0 2.337561 5.472067 -1.463079 30 8 0 -4.538915 -2.589764 -2.498001 31 8 0 4.033173 4.282553 0.247429 32 8 0 -2.268368 -3.932899 -2.400448 33 8 0 -1.050019 1.345740 1.716902 34 8 0 -5.617018 2.436558 1.442807 35 8 0 2.470880 -2.110547 3.637862 36 8 0 -1.583587 0.882314 -0.754076 37 8 0 -5.006118 1.514110 -0.946154 38 8 0 1.584113 2.310858 0.009604 39 8 0 -2.617634 -1.663367 0.323517 40 8 0 -1.180820 3.339545 0.076823 41 8 0 -4.575261 0.177770 1.270534 42 8 0 -3.218862 2.245410 0.855053 43 15 0 -1.724081 1.864217 0.337999 44 15 0 -4.669703 1.574213 0.488599 45 1 0 1.947706 -4.914768 -0.308213 46 1 0 2.784914 -3.648216 1.706795 47 1 0 -0.242847 -4.219111 -1.333983 48 1 0 -0.720545 -1.154746 1.416299 49 1 0 5.300564 -1.665489 2.318030 50 1 0 2.488367 1.175096 -2.727716 51 1 0 -0.447034 4.602733 -1.341601 52 1 0 -0.286454 2.866145 -1.747999 53 1 0 -5.026793 -1.790584 1.407092 54 1 0 -5.886319 -0.953049 0.084624 55 1 0 1.244751 4.316117 0.478024 56 1 0 -3.706674 -0.636946 -1.098089 57 1 0 2.067482 3.617024 -2.378973 58 1 0 -4.819393 -3.424581 -0.684969 59 1 0 4.326244 3.198258 -1.506860 60 1 0 -2.654728 -4.256650 -0.408541 61 1 0 3.452380 2.076852 0.918331 62 1 0 -1.517297 -1.596716 -1.428945 63 1 0 5.252649 -4.187567 -1.367265 64 1 0 4.492998 -3.280218 -2.611440 65 1 0 1.733436 0.256117 3.801397 66 1 0 0.848596 0.286682 2.323830 67 1 0 2.721026 5.735946 -2.314328 68 1 0 -4.312964 -1.696283 -2.807112 69 1 0 3.856735 5.195393 -0.047984 70 1 0 -2.983113 -3.695663 -3.027599 71 1 0 -1.378319 1.818420 2.502246 72 1 0 -6.102725 3.119951 0.948951 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0880923 0.0600035 0.0438296 724 basis functions, 1392 primitive gaussians, 724 cartesian basis functions 172 alpha electrons 172 beta electrons nuclear repulsion energy 6709.4181438264 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2936.12147017 A.U. after 10 cycles Convg = 0.7098D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000952431 RMS 0.000109443 Step number 61 out of a maximum of 413 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.69D+00 RLast= 5.70D-02 DXMaxT set to 6.17D-01 Eigenvalues --- 0.00154 0.00171 0.00322 0.00378 0.00381 Eigenvalues --- 0.00482 0.00694 0.00740 0.00798 0.01041 Eigenvalues --- 0.01228 0.01327 0.01385 0.01479 0.01628 Eigenvalues --- 0.01718 0.01892 0.01979 0.02023 0.02050 Eigenvalues --- 0.02090 0.02100 0.02154 0.02205 0.02246 Eigenvalues --- 0.02309 0.02314 0.02333 0.02464 0.02605 Eigenvalues --- 0.02649 0.02746 0.02853 0.03065 0.03119 Eigenvalues --- 0.03225 0.03317 0.03343 0.03597 0.03622 Eigenvalues --- 0.03789 0.03804 0.03976 0.04215 0.04312 Eigenvalues --- 0.04522 0.04556 0.04815 0.04980 0.05059 Eigenvalues --- 0.05332 0.05420 0.05424 0.05542 0.05577 Eigenvalues --- 0.05755 0.05797 0.05869 0.05961 0.06060 Eigenvalues --- 0.06162 0.06281 0.06407 0.06790 0.07025 Eigenvalues --- 0.07151 0.07954 0.08237 0.08494 0.08671 Eigenvalues --- 0.08954 0.09128 0.10133 0.10953 0.11721 Eigenvalues --- 0.11971 0.12145 0.13422 0.13952 0.14078 Eigenvalues --- 0.14174 0.14508 0.14756 0.15050 0.15518 Eigenvalues --- 0.15711 0.15903 0.15957 0.15980 0.15994 Eigenvalues --- 0.16007 0.16019 0.16035 0.16040 0.16084 Eigenvalues --- 0.16144 0.16188 0.16248 0.16277 0.17074 Eigenvalues --- 0.17133 0.17385 0.18222 0.18797 0.19185 Eigenvalues --- 0.19245 0.19586 0.19764 0.20244 0.20826 Eigenvalues --- 0.21107 0.22044 0.22232 0.22862 0.23133 Eigenvalues --- 0.23559 0.23719 0.23780 0.24040 0.24238 Eigenvalues --- 0.24851 0.24939 0.25071 0.25167 0.25216 Eigenvalues --- 0.25482 0.25942 0.26011 0.26318 0.27745 Eigenvalues --- 0.27796 0.28153 0.28847 0.29042 0.30412 Eigenvalues --- 0.31502 0.33562 0.33889 0.33996 0.34110 Eigenvalues --- 0.34189 0.34207 0.34230 0.34238 0.34277 Eigenvalues --- 0.34339 0.34398 0.34851 0.35434 0.35887 Eigenvalues --- 0.37176 0.38217 0.38827 0.39216 0.39616 Eigenvalues --- 0.40057 0.40336 0.40809 0.41092 0.41461 Eigenvalues --- 0.41648 0.43227 0.43600 0.43689 0.43758 Eigenvalues --- 0.43947 0.44032 0.44230 0.44556 0.44834 Eigenvalues --- 0.44965 0.45824 0.47442 0.49144 0.49433 Eigenvalues --- 0.50464 0.50940 0.51134 0.51193 0.51361 Eigenvalues --- 0.51635 0.52070 0.52661 0.53359 0.53654 Eigenvalues --- 0.54493 0.55867 0.56974 0.57336 0.60854 Eigenvalues --- 0.61011 0.61282 0.61985 0.63429 0.65619 Eigenvalues --- 0.65819 0.73468 0.76869 0.78562 0.80593 Eigenvalues --- 0.90012 0.93844 0.95201 0.97965 0.98750 Eigenvalues --- 0.99645 1.00527 1.39541 2.08537 7.98015 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.283 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.46270 -0.22037 -0.51566 0.12312 0.19000 DIIS coeff's: 0.13582 -0.25029 -0.02070 0.12986 -0.07435 DIIS coeff's: 0.03810 -0.01690 -0.01385 0.05844 -0.02807 DIIS coeff's: -0.00681 0.01647 0.00476 0.00004 -0.02073 DIIS coeff's: 0.01325 -0.00482 Cosine: 0.850 > 0.500 Length: 1.065 GDIIS step was calculated using 22 of the last 28 vectors. Iteration 1 RMS(Cart)= 0.00521650 RMS(Int)= 0.00000784 Iteration 2 RMS(Cart)= 0.00001718 RMS(Int)= 0.00000299 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000299 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63518 0.00000 0.00000 -0.00003 -0.00003 2.63516 R2 2.61403 -0.00009 0.00005 -0.00003 0.00003 2.61405 R3 2.04731 -0.00002 -0.00006 0.00001 -0.00005 2.04726 R4 2.64722 0.00000 0.00019 -0.00014 0.00005 2.64727 R5 2.04956 -0.00005 -0.00007 0.00001 -0.00005 2.04951 R6 2.56354 0.00000 -0.00002 -0.00004 -0.00006 2.56348 R7 2.04908 0.00001 0.00000 -0.00001 -0.00000 2.04908 R8 2.62133 -0.00000 -0.00018 0.00009 -0.00009 2.62124 R9 2.56231 -0.00002 0.00007 0.00004 0.00011 2.56243 R10 2.04485 -0.00003 -0.00003 0.00001 -0.00003 2.04482 R11 2.54203 0.00000 -0.00002 -0.00001 -0.00003 2.54200 R12 2.52785 -0.00004 -0.00002 -0.00001 -0.00003 2.52782 R13 2.05316 0.00003 0.00009 -0.00001 0.00008 2.05323 R14 2.47383 -0.00001 0.00006 -0.00004 0.00002 2.47385 R15 2.62064 0.00006 0.00003 0.00004 0.00007 2.62070 R16 2.04449 0.00002 0.00001 -0.00000 0.00000 2.04450 R17 2.85976 0.00004 0.00006 0.00004 0.00010 2.85987 R18 2.74485 -0.00017 0.00017 -0.00027 -0.00010 2.74475 R19 2.06378 -0.00000 -0.00003 0.00000 -0.00002 2.06376 R20 2.06623 0.00001 0.00001 0.00003 0.00004 2.06627 R21 2.86363 0.00004 -0.00005 0.00000 -0.00005 2.86358 R22 2.73018 0.00008 -0.00015 0.00001 -0.00014 2.73004 R23 2.06315 -0.00000 -0.00002 0.00002 -0.00000 2.06315 R24 2.06729 0.00001 0.00002 0.00001 0.00003 2.06732 R25 2.86659 0.00004 -0.00007 0.00013 0.00006 2.86665 R26 2.66431 -0.00000 0.00002 0.00001 0.00002 2.66433 R27 2.64282 -0.00005 -0.00000 -0.00004 -0.00004 2.64278 R28 2.61888 0.00007 -0.00002 0.00006 0.00005 2.61893 R29 2.58058 0.00005 -0.00012 0.00004 -0.00008 2.58050 R30 2.54196 0.00004 0.00009 -0.00007 0.00003 2.54199 R31 2.52536 -0.00001 -0.00004 -0.00001 -0.00005 2.52532 R32 2.61635 -0.00007 -0.00009 -0.00004 -0.00013 2.61622 R33 2.90055 -0.00001 0.00007 0.00002 0.00009 2.90064 R34 2.70272 -0.00009 -0.00006 -0.00012 -0.00019 2.70253 R35 2.07531 0.00003 0.00002 -0.00002 -0.00000 2.07531 R36 2.92661 -0.00001 0.00017 -0.00001 0.00015 2.92676 R37 2.71908 0.00005 -0.00009 -0.00003 -0.00012 2.71896 R38 2.07795 -0.00002 0.00000 0.00000 0.00000 2.07795 R39 2.92387 -0.00005 -0.00007 0.00003 -0.00004 2.92383 R40 2.67877 0.00002 0.00002 0.00007 0.00009 2.67886 R41 2.07736 -0.00000 -0.00002 -0.00001 -0.00004 2.07732 R42 2.97165 -0.00007 -0.00005 -0.00002 -0.00008 2.97157 R43 2.67672 0.00008 0.00028 0.00005 0.00033 2.67704 R44 2.06585 0.00002 0.00009 -0.00002 0.00007 2.06591 R45 2.91969 -0.00005 -0.00006 0.00003 -0.00003 2.91967 R46 2.66410 -0.00004 -0.00010 -0.00003 -0.00013 2.66398 R47 2.07708 0.00001 0.00001 -0.00000 0.00001 2.07709 R48 2.91501 -0.00009 0.00005 -0.00005 -0.00000 2.91500 R49 2.64042 0.00001 -0.00012 -0.00004 -0.00016 2.64026 R50 2.07488 -0.00000 -0.00005 -0.00001 -0.00007 2.07482 R51 2.73589 -0.00008 -0.00002 0.00001 -0.00001 2.73588 R52 2.71708 0.00005 -0.00013 0.00008 -0.00005 2.71702 R53 2.06515 0.00001 0.00004 -0.00001 0.00003 2.06517 R54 2.81160 0.00005 -0.00000 0.00003 0.00002 2.81162 R55 2.64761 0.00013 0.00016 -0.00009 0.00007 2.64768 R56 2.07587 0.00002 0.00007 -0.00001 0.00005 2.07592 R57 2.57237 -0.00010 0.00024 -0.00014 0.00009 2.57246 R58 2.30631 -0.00002 -0.00009 0.00001 -0.00008 2.30623 R59 1.91361 0.00000 -0.00003 0.00001 -0.00002 1.91359 R60 1.91235 0.00002 -0.00005 0.00002 -0.00003 1.91232 R61 1.91435 -0.00001 -0.00004 0.00002 -0.00002 1.91433 R62 1.91582 -0.00002 -0.00006 -0.00002 -0.00008 1.91574 R63 1.83343 -0.00000 -0.00001 0.00000 -0.00001 1.83342 R64 1.83694 0.00000 -0.00004 -0.00005 -0.00009 1.83685 R65 1.84350 0.00001 0.00001 0.00004 0.00005 1.84355 R66 1.85199 -0.00001 -0.00002 0.00008 0.00006 1.85205 R67 3.06144 0.00002 -0.00032 -0.00003 -0.00035 3.06109 R68 1.83991 0.00006 -0.00003 0.00005 0.00002 1.83993 R69 3.01857 0.00007 -0.00021 0.00014 -0.00007 3.01851 R70 1.83880 0.00004 0.00001 0.00002 0.00003 1.83883 R71 2.78791 0.00008 0.00006 0.00005 0.00011 2.78802 R72 2.78714 -0.00003 0.00007 -0.00005 0.00001 2.78715 R73 3.01169 -0.00015 0.00028 -0.00007 0.00022 3.01191 R74 3.02969 0.00003 0.00013 0.00012 0.00026 3.02995 R75 3.07452 -0.00021 0.00020 -0.00007 0.00013 3.07465 R76 3.09923 0.00017 -0.00090 0.00010 -0.00080 3.09843 A1 2.08383 -0.00001 -0.00002 0.00003 0.00000 2.08384 A2 2.11656 0.00000 0.00019 -0.00012 0.00007 2.11663 A3 2.08271 0.00001 -0.00017 0.00009 -0.00007 2.08263 A4 2.09048 -0.00001 -0.00003 0.00001 -0.00002 2.09046 A5 2.11983 -0.00004 0.00004 -0.00007 -0.00003 2.11980 A6 2.07258 0.00006 -0.00001 0.00008 0.00007 2.07265 A7 2.09365 0.00003 0.00002 -0.00001 0.00002 2.09367 A8 2.15997 0.00001 0.00007 0.00003 0.00010 2.16007 A9 2.02953 -0.00004 -0.00009 -0.00002 -0.00011 2.02941 A10 2.09901 -0.00004 0.00006 -0.00006 0.00000 2.09901 A11 2.16633 0.00002 0.00005 0.00004 0.00008 2.16641 A12 2.01775 0.00002 -0.00011 0.00003 -0.00008 2.01766 A13 2.23832 -0.00001 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0.00845 -1.95420 D156 2.18991 0.00003 0.00488 0.00380 0.00868 2.19860 D157 -1.00158 -0.00007 -0.00195 -0.00144 -0.00339 -1.00497 D158 2.20923 -0.00006 -0.00505 0.00011 -0.00494 2.20429 D159 1.08973 -0.00006 -0.00193 -0.00151 -0.00344 1.08629 D160 -1.98263 -0.00005 -0.00503 0.00004 -0.00499 -1.98762 D161 -3.11609 -0.00004 -0.00188 -0.00157 -0.00345 -3.11954 D162 0.09473 -0.00003 -0.00499 -0.00002 -0.00500 0.08973 D163 -0.14556 -0.00002 0.00208 0.00090 0.00298 -0.14258 D164 -2.33345 -0.00001 0.00202 0.00092 0.00294 -2.33051 D165 1.92458 -0.00002 0.00194 0.00098 0.00292 1.92750 D166 0.68217 -0.00008 -0.00160 -0.00019 -0.00179 0.68038 D167 -2.53591 -0.00008 -0.00134 -0.00021 -0.00155 -2.53746 D168 2.70221 -0.00011 -0.00189 -0.00027 -0.00216 2.70006 D169 -0.51587 -0.00010 -0.00162 -0.00030 -0.00192 -0.51779 D170 -1.48963 0.00000 -0.00198 -0.00017 -0.00215 -1.49177 D171 1.57548 0.00001 -0.00172 -0.00019 -0.00191 1.57357 D172 -0.87981 0.00001 -0.00003 -0.00037 -0.00040 -0.88020 D173 -3.02949 0.00017 -0.00011 -0.00033 -0.00044 -3.02993 D174 1.21443 0.00001 -0.00018 -0.00028 -0.00046 1.21397 D175 -3.00415 -0.00004 -0.00089 -0.00084 -0.00172 -3.00587 D176 -0.36567 0.00004 -0.00070 0.00113 0.00043 -0.36524 D177 0.16334 -0.00004 -0.00075 -0.00007 -0.00082 0.16252 D178 2.80182 0.00004 -0.00057 0.00190 0.00133 2.80315 D179 -2.80588 -0.00006 0.00102 0.00076 0.00179 -2.80409 D180 1.20198 -0.00013 0.00120 0.00087 0.00208 1.20406 D181 -0.58701 0.00014 0.00110 0.00078 0.00188 -0.58513 D182 -0.40818 -0.00011 -0.00450 -0.00386 -0.00836 -0.41654 D183 -2.67326 0.00008 -0.00427 -0.00355 -0.00782 -2.68108 D184 1.79597 -0.00027 -0.00432 -0.00394 -0.00826 1.78772 D185 1.85545 -0.00007 -0.00061 -0.00085 -0.00146 1.85399 D186 -0.36594 -0.00014 -0.00070 -0.00082 -0.00151 -0.36746 D187 -2.61075 -0.00008 0.00017 -0.00077 -0.00060 -2.61135 D188 2.17895 -0.00030 -0.00137 -0.00030 -0.00168 2.17727 D189 -0.09684 -0.00020 -0.00128 -0.00006 -0.00135 -0.09819 D190 -2.31032 -0.00057 -0.00122 -0.00004 -0.00126 -2.31158 D191 -1.99201 -0.00009 0.00099 0.00069 0.00168 -1.99034 D192 0.15067 0.00002 0.00142 0.00070 0.00212 0.15279 D193 2.38296 -0.00014 0.00054 0.00055 0.00109 2.38405 D194 3.08874 -0.00014 -0.00381 -0.00177 -0.00558 3.08317 D195 -0.96614 -0.00029 -0.00340 -0.00169 -0.00508 -0.97122 D196 1.25943 -0.00003 -0.00336 -0.00162 -0.00498 1.25445 Item Value Threshold Converged? Maximum Force 0.000952 0.002500 YES RMS Force 0.000109 0.001667 YES Maximum Displacement 0.031695 0.010000 NO RMS Displacement 0.005216 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H28N7O14P2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.389182 -4.093606 0.120774 2 6 0 1.858764 -3.382112 1.224314 3 6 0 0.187654 -3.730035 -0.460310 4 6 0 -0.071883 -1.963132 1.097098 5 6 0 4.913361 -1.489068 1.314292 6 6 0 2.982504 0.511569 -2.037886 7 6 0 -0.199726 3.613449 -0.957218 8 6 0 -4.924972 -1.060441 0.605713 9 6 0 1.134746 -2.282218 1.702312 10 6 0 3.937488 -1.165497 -1.151180 11 6 0 4.528366 -2.391248 -0.782096 12 6 0 3.914412 -0.179547 -0.159634 13 6 0 1.200201 3.635927 -0.382756 14 6 0 -3.848825 -1.462558 -0.382454 15 6 0 2.272866 4.057872 -1.396382 16 6 0 -4.079500 -2.776657 -1.168987 17 6 0 3.542705 3.434435 -0.769690 18 6 0 -2.659871 -3.452679 -1.149857 19 6 0 3.006172 2.161303 -0.078053 20 6 0 -1.790579 -2.292620 -0.622538 21 6 0 1.696157 -1.530532 2.894354 22 7 0 4.578945 -3.466321 -1.622548 23 7 0 1.255996 -0.254734 3.072417 24 7 0 5.005440 -2.530515 0.467891 25 7 0 4.381626 -0.282647 1.088118 26 7 0 3.345736 -0.714037 -2.320224 27 7 0 3.298987 0.911926 -0.748384 28 7 0 -0.525501 -2.694773 0.049429 29 8 0 2.333424 5.472385 -1.467401 30 8 0 -4.527474 -2.592922 -2.500301 31 8 0 4.029070 4.285012 0.243851 32 8 0 -2.259841 -3.940109 -2.396637 33 8 0 -1.051952 1.350678 1.718821 34 8 0 -5.620507 2.427112 1.445541 35 8 0 2.478271 -2.100543 3.637837 36 8 0 -1.584431 0.880840 -0.751109 37 8 0 -5.009016 1.509115 -0.945195 38 8 0 1.579444 2.314755 0.012109 39 8 0 -2.612083 -1.666357 0.324029 40 8 0 -1.185863 3.340546 0.073656 41 8 0 -4.571556 0.172675 1.270248 42 8 0 -3.222469 2.245219 0.853825 43 15 0 -1.726665 1.864911 0.338867 44 15 0 -4.671160 1.569421 0.489217 45 1 0 1.953507 -4.917802 -0.298642 46 1 0 2.790297 -3.645848 1.713130 47 1 0 -0.236008 -4.223771 -1.327777 48 1 0 -0.714400 -1.152290 1.414260 49 1 0 5.312073 -1.657950 2.310807 50 1 0 2.469106 1.173091 -2.722957 51 1 0 -0.452202 4.602315 -1.345899 52 1 0 -0.289384 2.865189 -1.749459 53 1 0 -5.020967 -1.796163 1.406624 54 1 0 -5.881320 -0.959469 0.084181 55 1 0 1.239200 4.321073 0.474629 56 1 0 -3.701163 -0.640569 -1.097759 57 1 0 2.062504 3.616249 -2.380820 58 1 0 -4.813292 -3.428529 -0.687556 59 1 0 4.321119 3.197655 -1.508701 60 1 0 -2.648302 -4.259205 -0.404963 61 1 0 3.449117 2.079355 0.917633 62 1 0 -1.511247 -1.600118 -1.428258 63 1 0 5.246286 -4.185154 -1.370863 64 1 0 4.479631 -3.279730 -2.612183 65 1 0 1.735529 0.264540 3.798095 66 1 0 0.849469 0.291363 2.321261 67 1 0 2.715859 5.735037 -2.319487 68 1 0 -4.306999 -1.696997 -2.806120 69 1 0 3.851320 5.197412 -0.052221 70 1 0 -2.970219 -3.697112 -3.026590 71 1 0 -1.381946 1.823129 2.503605 72 1 0 -6.104255 3.114140 0.954788 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0880858 0.0600729 0.0438622 724 basis functions, 1392 primitive gaussians, 724 cartesian basis functions 172 alpha electrons 172 beta electrons nuclear repulsion energy 6710.7532522160 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2936.12147743 A.U. after 10 cycles Convg = 0.5537D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001076473 RMS 0.000120394 Step number 62 out of a maximum of 413 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.73D+00 RLast= 3.55D-02 DXMaxT set to 6.17D-01 Eigenvalues --- 0.00127 0.00163 0.00331 0.00373 0.00381 Eigenvalues --- 0.00483 0.00651 0.00740 0.00786 0.00998 Eigenvalues --- 0.01173 0.01325 0.01392 0.01485 0.01578 Eigenvalues --- 0.01690 0.01909 0.01975 0.01984 0.02035 Eigenvalues --- 0.02088 0.02102 0.02153 0.02163 0.02231 Eigenvalues --- 0.02256 0.02312 0.02335 0.02454 0.02567 Eigenvalues --- 0.02630 0.02815 0.02874 0.03063 0.03080 Eigenvalues --- 0.03139 0.03236 0.03329 0.03493 0.03627 Eigenvalues --- 0.03789 0.03803 0.03972 0.04230 0.04294 Eigenvalues --- 0.04495 0.04574 0.04815 0.04977 0.05041 Eigenvalues --- 0.05306 0.05418 0.05456 0.05531 0.05584 Eigenvalues --- 0.05757 0.05796 0.05873 0.05957 0.06070 Eigenvalues --- 0.06163 0.06283 0.06409 0.06804 0.07027 Eigenvalues --- 0.07153 0.07944 0.08235 0.08499 0.08670 Eigenvalues --- 0.08927 0.09125 0.10178 0.10862 0.11689 Eigenvalues --- 0.11968 0.12131 0.13429 0.13947 0.14069 Eigenvalues --- 0.14159 0.14486 0.14844 0.15016 0.15379 Eigenvalues --- 0.15710 0.15902 0.15958 0.15979 0.16000 Eigenvalues --- 0.16008 0.16019 0.16036 0.16041 0.16059 Eigenvalues --- 0.16111 0.16177 0.16249 0.16290 0.17034 Eigenvalues --- 0.17148 0.17432 0.18237 0.18799 0.19126 Eigenvalues --- 0.19304 0.19561 0.19774 0.20271 0.20830 Eigenvalues --- 0.21127 0.22061 0.22129 0.22905 0.23190 Eigenvalues --- 0.23567 0.23720 0.23810 0.24039 0.24205 Eigenvalues --- 0.24857 0.24944 0.25058 0.25160 0.25239 Eigenvalues --- 0.25491 0.25752 0.26063 0.26291 0.27790 Eigenvalues --- 0.27830 0.28146 0.28917 0.29120 0.30463 Eigenvalues --- 0.31455 0.33497 0.33876 0.33992 0.34112 Eigenvalues --- 0.34186 0.34205 0.34229 0.34235 0.34277 Eigenvalues --- 0.34339 0.34390 0.34866 0.35453 0.35928 Eigenvalues --- 0.37164 0.38270 0.38655 0.39191 0.39539 Eigenvalues --- 0.40054 0.40316 0.40818 0.41088 0.41463 Eigenvalues --- 0.41621 0.43233 0.43608 0.43690 0.43761 Eigenvalues --- 0.43957 0.44026 0.44225 0.44562 0.44797 Eigenvalues --- 0.45064 0.45806 0.47443 0.49164 0.49426 Eigenvalues --- 0.50457 0.50947 0.51153 0.51192 0.51367 Eigenvalues --- 0.51636 0.52046 0.52698 0.53455 0.53680 Eigenvalues --- 0.54551 0.55759 0.56430 0.57340 0.60868 Eigenvalues --- 0.61011 0.61284 0.62002 0.63436 0.65628 Eigenvalues --- 0.65901 0.73695 0.76863 0.78317 0.80566 Eigenvalues --- 0.93238 0.94603 0.96566 0.97923 0.98959 Eigenvalues --- 0.99519 1.00845 1.38645 1.94172 8.23429 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.224 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.16794 -0.94263 -0.52662 0.15180 0.16230 DIIS coeff's: 0.12553 -0.28772 0.19207 0.02793 -0.03426 DIIS coeff's: -0.04078 -0.00364 -0.02635 0.00897 0.04587 DIIS coeff's: -0.01338 -0.00071 -0.02785 0.02813 -0.00542 DIIS coeff's: -0.01510 0.02864 -0.01472 Cosine: 0.745 > 0.500 Length: 1.358 GDIIS step was calculated using 23 of the last 29 vectors. Iteration 1 RMS(Cart)= 0.00705964 RMS(Int)= 0.00001775 Iteration 2 RMS(Cart)= 0.00003591 RMS(Int)= 0.00000614 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000614 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63516 0.00001 -0.00002 0.00005 0.00003 2.63519 R2 2.61405 -0.00008 0.00002 -0.00004 -0.00002 2.61403 R3 2.04726 -0.00001 -0.00009 0.00004 -0.00005 2.04720 R4 2.64727 -0.00002 0.00004 -0.00006 -0.00002 2.64725 R5 2.04951 -0.00003 -0.00007 -0.00002 -0.00010 2.04941 R6 2.56348 0.00001 0.00003 -0.00005 -0.00002 2.56346 R7 2.04908 0.00001 -0.00002 0.00002 0.00000 2.04908 R8 2.62124 0.00000 -0.00008 -0.00006 -0.00015 2.62110 R9 2.56243 -0.00005 0.00012 -0.00008 0.00004 2.56247 R10 2.04482 -0.00002 -0.00006 -0.00002 -0.00008 2.04475 R11 2.54200 0.00002 -0.00008 0.00006 -0.00002 2.54199 R12 2.52782 -0.00003 0.00001 -0.00004 -0.00004 2.52778 R13 2.05323 0.00001 0.00009 -0.00001 0.00008 2.05331 R14 2.47385 -0.00000 0.00000 0.00001 0.00001 2.47387 R15 2.62070 0.00003 0.00013 -0.00001 0.00012 2.62082 R16 2.04450 0.00001 0.00000 0.00000 0.00001 2.04451 R17 2.85987 0.00006 0.00013 0.00012 0.00025 2.86012 R18 2.74475 -0.00017 -0.00042 -0.00024 -0.00066 2.74410 R19 2.06376 0.00000 -0.00002 -0.00000 -0.00002 2.06374 R20 2.06627 0.00000 0.00007 0.00001 0.00007 2.06635 R21 2.86358 0.00001 -0.00007 0.00009 0.00001 2.86360 R22 2.73004 0.00010 -0.00018 0.00005 -0.00014 2.72990 R23 2.06315 0.00000 -0.00001 0.00003 0.00003 2.06317 R24 2.06732 -0.00001 0.00006 -0.00005 0.00000 2.06732 R25 2.86665 0.00004 0.00013 0.00007 0.00020 2.86685 R26 2.66433 -0.00001 0.00005 -0.00003 0.00001 2.66434 R27 2.64278 -0.00002 -0.00009 0.00004 -0.00004 2.64273 R28 2.61893 0.00005 0.00010 0.00004 0.00014 2.61906 R29 2.58050 0.00007 0.00005 0.00007 0.00012 2.58062 R30 2.54199 0.00001 -0.00003 -0.00004 -0.00007 2.54192 R31 2.52532 0.00001 -0.00006 0.00001 -0.00005 2.52527 R32 2.61622 -0.00002 -0.00012 0.00005 -0.00007 2.61615 R33 2.90064 -0.00001 0.00007 0.00002 0.00010 2.90074 R34 2.70253 0.00001 -0.00031 0.00002 -0.00030 2.70223 R35 2.07531 0.00002 0.00004 -0.00002 0.00003 2.07534 R36 2.92676 -0.00000 0.00029 -0.00001 0.00029 2.92704 R37 2.71896 0.00004 -0.00012 0.00001 -0.00011 2.71885 R38 2.07795 -0.00001 -0.00000 0.00002 0.00002 2.07797 R39 2.92383 -0.00007 -0.00003 0.00008 0.00005 2.92388 R40 2.67886 0.00001 0.00013 0.00002 0.00015 2.67900 R41 2.07732 0.00000 -0.00004 0.00001 -0.00004 2.07729 R42 2.97157 -0.00008 -0.00019 0.00007 -0.00012 2.97145 R43 2.67704 0.00001 0.00034 -0.00001 0.00034 2.67738 R44 2.06591 0.00000 0.00003 0.00002 0.00006 2.06597 R45 2.91967 -0.00009 -0.00003 -0.00004 -0.00007 2.91960 R46 2.66398 -0.00003 -0.00021 -0.00003 -0.00024 2.66373 R47 2.07709 0.00000 0.00001 -0.00000 0.00001 2.07710 R48 2.91500 -0.00006 -0.00009 -0.00006 -0.00015 2.91485 R49 2.64026 0.00003 -0.00023 0.00016 -0.00008 2.64018 R50 2.07482 -0.00001 -0.00003 -0.00013 -0.00016 2.07466 R51 2.73588 -0.00001 0.00001 0.00009 0.00010 2.73598 R52 2.71702 0.00010 -0.00000 -0.00010 -0.00011 2.71691 R53 2.06517 0.00000 0.00005 -0.00003 0.00002 2.06520 R54 2.81162 0.00001 0.00005 -0.00001 0.00004 2.81167 R55 2.64768 0.00005 0.00009 -0.00012 -0.00003 2.64766 R56 2.07592 0.00001 0.00011 0.00001 0.00011 2.07603 R57 2.57246 -0.00015 0.00001 -0.00017 -0.00016 2.57230 R58 2.30623 0.00004 -0.00013 0.00010 -0.00003 2.30620 R59 1.91359 0.00001 -0.00001 0.00003 0.00001 1.91360 R60 1.91232 0.00002 -0.00002 0.00004 0.00002 1.91235 R61 1.91433 -0.00001 -0.00005 0.00001 -0.00004 1.91429 R62 1.91574 -0.00000 -0.00011 -0.00002 -0.00013 1.91561 R63 1.83342 -0.00000 -0.00000 -0.00000 -0.00001 1.83341 R64 1.83685 0.00001 -0.00008 0.00001 -0.00007 1.83677 R65 1.84355 -0.00001 0.00004 -0.00000 0.00003 1.84358 R66 1.85205 -0.00001 0.00004 0.00003 0.00006 1.85211 R67 3.06109 0.00002 -0.00050 -0.00006 -0.00056 3.06053 R68 1.83993 0.00004 0.00004 0.00001 0.00005 1.83998 R69 3.01851 0.00010 -0.00005 0.00011 0.00005 3.01856 R70 1.83883 0.00002 0.00005 0.00001 0.00006 1.83888 R71 2.78802 0.00003 0.00019 0.00000 0.00019 2.78821 R72 2.78715 -0.00005 -0.00001 -0.00005 -0.00006 2.78709 R73 3.01191 -0.00023 0.00003 -0.00017 -0.00014 3.01176 R74 3.02995 -0.00005 0.00007 -0.00002 0.00005 3.03000 R75 3.07465 -0.00018 -0.00006 -0.00014 -0.00020 3.07445 R76 3.09843 0.00045 -0.00070 0.00030 -0.00040 3.09803 A1 2.08384 -0.00001 0.00001 -0.00000 0.00001 2.08384 A2 2.11663 -0.00000 0.00001 0.00004 0.00005 2.11668 A3 2.08263 0.00001 -0.00002 -0.00004 -0.00005 2.08258 A4 2.09046 0.00000 -0.00005 0.00006 0.00001 2.09047 A5 2.11980 -0.00003 -0.00012 -0.00000 -0.00012 2.11968 A6 2.07265 0.00003 0.00018 -0.00006 0.00012 2.07278 A7 2.09367 0.00001 0.00003 -0.00010 -0.00007 2.09360 A8 2.16007 0.00002 0.00007 0.00015 0.00022 2.16029 A9 2.02941 -0.00002 -0.00010 -0.00006 -0.00016 2.02925 A10 2.09901 -0.00003 -0.00001 0.00003 0.00001 2.09903 A11 2.16641 0.00002 0.00010 0.00011 0.00021 2.16662 A12 2.01766 0.00001 -0.00009 -0.00014 -0.00023 2.01743 A13 2.23836 -0.00003 0.00003 -0.00001 0.00002 2.23837 A14 2.01710 0.00003 0.00010 -0.00000 0.00011 2.01720 A15 2.02765 -0.00000 -0.00012 0.00000 -0.00012 2.02754 A16 1.99050 -0.00001 -0.00006 0.00004 -0.00002 1.99048 A17 2.17432 0.00002 0.00024 -0.00005 0.00020 2.17451 A18 2.11829 -0.00001 -0.00019 0.00000 -0.00018 2.11811 A19 1.94059 0.00022 0.00027 0.00020 0.00047 1.94106 A20 1.91294 -0.00019 0.00012 -0.00013 -0.00002 1.91292 A21 1.94019 0.00007 -0.00031 0.00003 -0.00028 1.93991 A22 1.83980 -0.00012 0.00004 -0.00013 -0.00009 1.83971 A23 1.90709 -0.00002 -0.00021 0.00012 -0.00009 1.90700 A24 1.92071 0.00002 0.00011 -0.00009 0.00002 1.92072 A25 1.93129 0.00070 0.00007 -0.00052 -0.00045 1.93084 A26 1.94121 -0.00020 -0.00027 0.00026 -0.00000 1.94120 A27 1.91180 -0.00011 0.00014 0.00008 0.00022 1.91202 A28 1.83306 -0.00015 0.00007 0.00010 0.00017 1.83323 A29 1.93303 -0.00030 0.00011 -0.00001 0.00009 1.93313 A30 1.91246 0.00006 -0.00013 0.00009 -0.00004 1.91242 A31 2.07296 0.00001 0.00006 -0.00008 -0.00002 2.07294 A32 2.05546 -0.00002 0.00021 -0.00021 -0.00001 2.05545 A33 2.15413 0.00001 -0.00029 0.00030 0.00002 2.15415 A34 2.01999 -0.00001 0.00001 -0.00000 0.00000 2.01999 A35 2.32263 0.00001 -0.00001 0.00003 0.00002 2.32265 A36 1.94053 -0.00000 0.00000 -0.00003 -0.00002 1.94051 A37 2.13988 -0.00002 -0.00013 -0.00000 -0.00014 2.13975 A38 2.07362 -0.00001 -0.00004 0.00000 -0.00004 2.07358 A39 2.06835 0.00003 0.00022 -0.00003 0.00019 2.06854 A40 2.21661 0.00002 0.00004 -0.00000 0.00003 2.21664 A41 1.83551 0.00001 0.00004 0.00002 0.00006 1.83558 A42 2.23104 -0.00003 -0.00007 -0.00002 -0.00009 2.23095 A43 1.98215 -0.00012 -0.00069 0.00000 -0.00068 1.98147 A44 1.91388 0.00016 0.00010 -0.00000 0.00011 1.91398 A45 1.91608 -0.00003 0.00001 0.00001 0.00002 1.91610 A46 1.82447 -0.00001 0.00052 0.00003 0.00054 1.82501 A47 1.89572 0.00001 0.00011 -0.00006 0.00005 1.89577 A48 1.92983 -0.00001 -0.00003 0.00002 -0.00001 1.92982 A49 2.03818 -0.00023 -0.00004 0.00018 0.00015 2.03832 A50 1.90479 0.00010 -0.00024 -0.00014 -0.00038 1.90441 A51 1.89779 0.00012 0.00012 -0.00001 0.00010 1.89790 A52 1.83092 -0.00001 0.00027 -0.00000 0.00026 1.83118 A53 1.90065 0.00002 0.00005 -0.00001 0.00004 1.90069 A54 1.88585 0.00001 -0.00017 -0.00002 -0.00019 1.88566 A55 1.76736 0.00001 0.00028 -0.00001 0.00027 1.76763 A56 1.91477 -0.00000 -0.00031 0.00004 -0.00027 1.91450 A57 1.92539 -0.00000 0.00040 -0.00007 0.00034 1.92573 A58 1.96849 -0.00005 -0.00022 0.00010 -0.00012 1.96837 A59 1.93682 0.00004 0.00000 -0.00003 -0.00003 1.93680 A60 1.94355 -0.00000 -0.00012 -0.00003 -0.00014 1.94341 A61 1.79684 0.00002 -0.00009 0.00004 -0.00007 1.79677 A62 1.99798 -0.00001 -0.00029 0.00000 -0.00029 1.99769 A63 1.96304 -0.00001 0.00014 0.00010 0.00025 1.96328 A64 1.93123 0.00000 -0.00086 -0.00023 -0.00108 1.93015 A65 1.92225 -0.00001 0.00026 0.00005 0.00032 1.92257 A66 1.85348 0.00001 0.00079 0.00003 0.00081 1.85429 A67 1.80117 0.00002 -0.00009 0.00001 -0.00009 1.80108 A68 1.90842 -0.00001 -0.00005 0.00014 0.00009 1.90851 A69 1.97763 0.00001 0.00003 -0.00004 -0.00001 1.97762 A70 1.87041 -0.00001 0.00035 -0.00014 0.00022 1.87062 A71 1.94916 -0.00001 -0.00029 -0.00007 -0.00036 1.94880 A72 1.94877 0.00001 0.00006 0.00010 0.00016 1.94893 A73 1.76156 0.00002 -0.00027 -0.00002 -0.00031 1.76126 A74 1.97971 -0.00001 0.00013 0.00003 0.00017 1.97987 A75 1.91088 -0.00001 -0.00003 0.00016 0.00013 1.91101 A76 1.98894 0.00000 0.00086 0.00039 0.00127 1.99021 A77 1.89080 -0.00000 0.00007 -0.00043 -0.00036 1.89044 A78 1.92424 -0.00000 -0.00072 -0.00014 -0.00087 1.92337 A79 2.01928 -0.00015 0.00009 0.00002 0.00012 2.01940 A80 1.85951 0.00001 0.00006 -0.00002 0.00003 1.85954 A81 1.90593 0.00001 -0.00019 0.00018 -0.00001 1.90592 A82 1.89846 0.00010 -0.00029 -0.00006 -0.00036 1.89810 A83 1.84955 0.00002 0.00011 0.00001 0.00011 1.84967 A84 1.93164 -0.00000 0.00023 -0.00012 0.00011 1.93175 A85 2.01561 -0.00018 0.00042 0.00014 0.00057 2.01617 A86 1.80974 0.00001 -0.00037 -0.00009 -0.00047 1.80927 A87 1.94619 0.00000 0.00007 -0.00003 0.00004 1.94624 A88 1.89045 0.00008 -0.00032 -0.00000 -0.00032 1.89013 A89 1.86026 0.00008 0.00006 -0.00007 -0.00001 1.86025 A90 1.94210 0.00001 0.00011 0.00006 0.00018 1.94228 A91 2.03479 -0.00002 0.00013 0.00022 0.00034 2.03513 A92 2.07654 0.00003 0.00009 -0.00010 -0.00002 2.07652 A93 2.17155 -0.00001 -0.00022 -0.00008 -0.00030 2.17125 A94 2.01563 0.00001 0.00003 -0.00007 -0.00003 2.01560 A95 2.04103 -0.00001 -0.00024 -0.00001 -0.00023 2.04080 A96 2.02487 -0.00001 -0.00020 -0.00002 -0.00021 2.02467 A97 2.00540 -0.00001 -0.00010 0.00042 0.00026 2.00566 A98 2.13838 0.00002 0.00157 0.00024 0.00176 2.14014 A99 2.03139 0.00002 -0.00012 0.00038 0.00021 2.03160 A100 2.07175 0.00002 0.00002 0.00001 0.00003 2.07178 A101 1.94597 0.00000 -0.00003 -0.00000 -0.00004 1.94593 A102 1.81473 -0.00001 -0.00001 -0.00001 -0.00002 1.81472 A103 1.84343 0.00000 0.00003 -0.00004 -0.00000 1.84343 A104 2.25686 0.00006 -0.00032 0.00012 -0.00020 2.25665 A105 2.18139 -0.00006 0.00029 -0.00016 0.00013 2.18153 A106 2.12497 0.00002 -0.00007 0.00010 0.00003 2.12500 A107 2.07553 -0.00017 0.00029 -0.00003 0.00026 2.07578 A108 2.08008 0.00015 -0.00022 -0.00005 -0.00027 2.07981 A109 1.90813 -0.00001 -0.00001 0.00005 0.00004 1.90817 A110 1.92143 0.00001 0.00038 -0.00001 0.00037 1.92181 A111 1.85797 0.00000 0.00010 -0.00010 -0.00000 1.85797 A112 1.85413 0.00000 -0.00023 0.00012 -0.00011 1.85402 A113 1.97299 -0.00000 0.00089 0.00012 0.00101 1.97400 A114 1.95264 0.00000 0.00092 -0.00005 0.00087 1.95351 A115 1.92242 -0.00006 0.00048 0.00014 0.00060 1.92303 A116 1.80860 -0.00003 -0.00010 0.00029 0.00018 1.80878 A117 2.12049 0.00101 0.00096 0.00032 0.00129 2.12178 A118 2.09936 -0.00019 -0.00002 -0.00045 -0.00047 2.09889 A119 2.27256 0.00108 -0.00027 -0.00004 -0.00031 2.27225 A120 1.95786 -0.00002 -0.00005 -0.00012 -0.00016 1.95770 A121 1.86956 0.00011 0.00049 0.00024 0.00074 1.87030 A122 1.75942 0.00007 0.00082 -0.00013 0.00069 1.76011 A123 2.05093 0.00009 -0.00076 0.00001 -0.00075 2.05018 A124 2.06959 0.00019 -0.00043 0.00025 -0.00018 2.06941 A125 1.71954 -0.00047 0.00021 -0.00027 -0.00007 1.71948 A126 2.05791 0.00005 0.00032 0.00021 0.00054 2.05845 A127 1.78548 -0.00023 -0.00095 -0.00018 -0.00113 1.78435 A128 1.74231 -0.00035 0.00052 0.00006 0.00058 1.74289 A129 2.04020 -0.00005 0.00017 -0.00004 0.00013 2.04033 A130 2.02141 -0.00000 -0.00052 -0.00016 -0.00068 2.02073 A131 1.76791 0.00059 0.00049 0.00010 0.00059 1.76850 D1 -0.03828 -0.00001 0.00002 -0.00029 -0.00028 -0.03855 D2 3.12861 0.00001 -0.00045 -0.00031 -0.00076 3.12785 D3 3.08921 -0.00001 0.00046 -0.00013 0.00033 3.08954 D4 -0.02709 0.00001 -0.00002 -0.00014 -0.00016 -0.02725 D5 -0.00687 -0.00002 -0.00078 0.00060 -0.00018 -0.00704 D6 3.12535 0.00001 -0.00086 0.00051 -0.00036 3.12500 D7 -3.13463 -0.00002 -0.00121 0.00044 -0.00077 -3.13540 D8 -0.00241 0.00001 -0.00129 0.00034 -0.00095 -0.00336 D9 0.05012 0.00004 0.00077 -0.00015 0.00062 0.05074 D10 -3.12838 0.00004 0.00005 0.00028 0.00033 -3.12806 D11 -3.11608 0.00002 0.00123 -0.00014 0.00109 -3.11499 D12 -0.01140 0.00003 0.00051 0.00029 0.00080 -0.01060 D13 0.04093 0.00003 0.00075 -0.00047 0.00028 0.04121 D14 3.10423 0.00006 0.00074 -0.00018 0.00055 3.10478 D15 -3.09197 -0.00000 0.00083 -0.00038 0.00045 -3.09153 D16 -0.02867 0.00003 0.00082 -0.00010 0.00072 -0.02795 D17 -0.01738 -0.00003 -0.00082 0.00030 -0.00052 -0.01790 D18 -3.11983 -0.00004 -0.00006 -0.00015 -0.00021 -3.12005 D19 3.10856 -0.00003 -0.00042 -0.00050 -0.00093 3.10763 D20 0.00610 -0.00003 0.00034 -0.00095 -0.00062 0.00549 D21 -0.02854 0.00000 0.00007 0.00001 0.00008 -0.02846 D22 -3.09164 -0.00002 0.00006 -0.00028 -0.00022 -3.09186 D23 3.12743 -0.00000 -0.00029 0.00074 0.00044 3.12787 D24 0.06433 -0.00003 -0.00030 0.00046 0.00015 0.06447 D25 0.01164 0.00001 -0.00033 0.00014 -0.00019 0.01145 D26 3.13907 -0.00000 0.00058 -0.00017 0.00041 3.13948 D27 -0.00785 -0.00001 0.00072 0.00017 0.00089 -0.00696 D28 -3.13520 0.00000 -0.00020 0.00048 0.00028 -3.13491 D29 0.00311 -0.00001 -0.00006 -0.00005 -0.00011 0.00300 D30 -3.12559 -0.00003 0.00039 -0.00025 0.00014 -3.12546 D31 -0.00890 -0.00001 0.00032 -0.00029 0.00003 -0.00888 D32 -3.09294 -0.00000 0.00011 0.00127 0.00137 -3.09156 D33 3.12026 0.00002 -0.00011 -0.00010 -0.00021 3.12005 D34 0.03623 0.00002 -0.00032 0.00146 0.00114 0.03736 D35 -3.04079 0.00019 -0.00089 0.00025 -0.00064 -3.04143 D36 1.20866 0.00017 -0.00119 0.00022 -0.00097 1.20769 D37 -0.91486 0.00010 -0.00122 0.00018 -0.00104 -0.91590 D38 -1.01370 0.00006 -0.00061 0.00013 -0.00048 -1.01418 D39 -3.04744 0.00004 -0.00092 0.00010 -0.00081 -3.04825 D40 1.11223 -0.00004 -0.00094 0.00006 -0.00088 1.11135 D41 1.11347 0.00001 -0.00060 -0.00005 -0.00066 1.11282 D42 -0.92026 -0.00001 -0.00090 -0.00009 -0.00099 -0.92125 D43 -3.04378 -0.00009 -0.00093 -0.00012 -0.00106 -3.04484 D44 -1.66608 -0.00031 0.00296 0.00056 0.00353 -1.66256 D45 2.54552 -0.00013 0.00266 0.00069 0.00335 2.54887 D46 0.48194 -0.00008 0.00261 0.00081 0.00342 0.48537 D47 3.13321 0.00007 0.00032 -0.00041 -0.00009 3.13313 D48 1.06168 0.00017 0.00018 -0.00042 -0.00023 1.06145 D49 -0.99166 0.00003 0.00046 -0.00030 0.00016 -0.99150 D50 1.10278 -0.00005 0.00036 -0.00038 -0.00002 1.10276 D51 -0.96875 0.00005 0.00022 -0.00039 -0.00016 -0.96891 D52 -3.02209 -0.00009 0.00049 -0.00027 0.00022 -3.02187 D53 -1.01393 0.00008 0.00060 -0.00071 -0.00011 -1.01405 D54 -3.08546 0.00018 0.00046 -0.00072 -0.00026 -3.08572 D55 1.14438 0.00004 0.00073 -0.00060 0.00013 1.14451 D56 1.29472 0.00017 0.00337 0.00113 0.00450 1.29922 D57 -2.89204 0.00020 0.00313 0.00123 0.00436 -2.88768 D58 -0.82887 0.00004 0.00307 0.00139 0.00446 -0.82441 D59 2.77633 -0.00003 0.00250 0.00000 0.00251 2.77883 D60 -0.39053 0.00001 0.00186 0.00146 0.00332 -0.38722 D61 -0.40403 -0.00002 0.00175 0.00045 0.00220 -0.40184 D62 2.71229 0.00002 0.00110 0.00190 0.00301 2.71530 D63 3.09592 0.00001 0.00117 -0.00021 0.00096 3.09688 D64 0.01061 -0.00000 0.00025 0.00050 0.00075 0.01136 D65 -0.03555 -0.00000 0.00086 0.00005 0.00092 -0.03463 D66 -3.12086 -0.00002 -0.00006 0.00076 0.00070 -3.12016 D67 -0.00793 0.00000 0.00020 -0.00018 0.00002 -0.00791 D68 3.14025 -0.00004 0.00018 -0.00036 -0.00018 3.14007 D69 3.12573 0.00001 0.00045 -0.00039 0.00006 3.12578 D70 -0.00927 -0.00003 0.00042 -0.00057 -0.00014 -0.00941 D71 3.13579 0.00004 0.00007 0.00014 0.00020 3.13599 D72 0.00398 0.00002 -0.00023 0.00039 0.00016 0.00413 D73 2.84194 -0.00002 -0.00037 0.00039 0.00002 2.84196 D74 0.36461 0.00001 0.00021 0.00055 0.00076 0.36538 D75 -0.35577 -0.00001 0.00054 -0.00031 0.00022 -0.35555 D76 -2.83310 0.00002 0.00112 -0.00016 0.00097 -2.83213 D77 -0.01233 -0.00000 -0.00020 -0.00048 -0.00069 -0.01302 D78 -3.09997 -0.00001 -0.00108 0.00019 -0.00088 -3.10085 D79 0.00605 0.00000 -0.00064 -0.00014 -0.00078 0.00527 D80 3.13958 0.00005 -0.00061 0.00008 -0.00053 3.13905 D81 0.01042 0.00002 -0.00043 0.00050 0.00007 0.01049 D82 3.09766 0.00002 -0.00024 -0.00096 -0.00121 3.09644 D83 -3.12450 -0.00002 -0.00045 0.00032 -0.00013 -3.12464 D84 -0.03727 -0.00002 -0.00026 -0.00115 -0.00142 -0.03869 D85 -2.74417 -0.00015 0.00169 0.00023 0.00193 -2.74225 D86 1.45520 -0.00010 0.00193 0.00011 0.00204 1.45724 D87 -0.69214 -0.00009 0.00201 0.00016 0.00218 -0.68996 D88 -0.65871 -0.00003 0.00179 0.00025 0.00204 -0.65668 D89 -2.74252 0.00002 0.00202 0.00013 0.00215 -2.74038 D90 1.39332 0.00003 0.00211 0.00018 0.00229 1.39561 D91 1.40179 -0.00004 0.00207 0.00027 0.00233 1.40412 D92 -0.68202 0.00002 0.00230 0.00014 0.00244 -0.67958 D93 -2.82936 0.00002 0.00239 0.00019 0.00258 -2.82678 D94 2.64348 -0.00004 -0.00360 -0.00043 -0.00403 2.63945 D95 0.51261 0.00002 -0.00315 -0.00045 -0.00360 0.50901 D96 -1.52445 0.00002 -0.00354 -0.00041 -0.00395 -1.52840 D97 -2.40810 0.00003 0.00256 0.00090 0.00346 -2.40464 D98 1.77803 0.00002 0.00383 0.00115 0.00498 1.78300 D99 -0.33959 0.00002 0.00289 0.00104 0.00392 -0.33567 D100 -0.29711 0.00000 0.00243 0.00083 0.00326 -0.29385 D101 -2.39416 -0.00001 0.00369 0.00108 0.00477 -2.38939 D102 1.77140 -0.00001 0.00275 0.00096 0.00371 1.77512 D103 1.71824 0.00002 0.00240 0.00079 0.00319 1.72143 D104 -0.37882 0.00001 0.00366 0.00104 0.00470 -0.37412 D105 -2.49644 0.00001 0.00272 0.00093 0.00364 -2.49280 D106 2.93347 -0.00026 -0.00114 -0.00044 -0.00158 2.93189 D107 0.73673 -0.00003 -0.00111 -0.00058 -0.00169 0.73504 D108 -1.28886 -0.00006 -0.00123 -0.00055 -0.00178 -1.29064 D109 0.55918 0.00001 0.00001 0.00007 0.00008 0.55926 D110 -1.42711 0.00002 -0.00033 0.00017 -0.00016 -1.42727 D111 2.67005 0.00002 -0.00038 -0.00004 -0.00042 2.66963 D112 2.60416 -0.00000 -0.00029 0.00015 -0.00014 2.60402 D113 0.61788 0.00000 -0.00063 0.00025 -0.00038 0.61750 D114 -1.56815 -0.00000 -0.00068 0.00005 -0.00064 -1.56879 D115 -1.48452 -0.00001 -0.00061 0.00017 -0.00044 -1.48496 D116 2.81238 -0.00000 -0.00094 0.00026 -0.00068 2.81170 D117 0.62635 -0.00001 -0.00100 0.00006 -0.00094 0.62541 D118 -2.74158 0.00000 0.00094 0.00039 0.00133 -2.74025 D119 1.58588 0.00002 0.00091 0.00032 0.00123 1.58711 D120 -0.60499 0.00000 0.00116 0.00031 0.00148 -0.60352 D121 -0.19833 -0.00000 -0.00279 -0.00067 -0.00345 -0.20178 D122 -2.33294 -0.00001 -0.00372 -0.00114 -0.00486 -2.33780 D123 1.79292 0.00000 -0.00285 -0.00110 -0.00395 1.78897 D124 1.94408 -0.00000 -0.00364 -0.00076 -0.00439 1.93970 D125 -0.19053 -0.00001 -0.00457 -0.00123 -0.00580 -0.19633 D126 -2.34785 0.00000 -0.00370 -0.00119 -0.00489 -2.35274 D127 -2.29515 0.00000 -0.00303 -0.00083 -0.00385 -2.29900 D128 1.85342 -0.00001 -0.00396 -0.00130 -0.00526 1.84816 D129 -0.30390 0.00001 -0.00309 -0.00126 -0.00435 -0.30825 D130 0.36525 0.00002 -0.00820 -0.00107 -0.00928 0.35597 D131 -1.65529 0.00000 -0.00731 -0.00097 -0.00827 -1.66355 D132 2.54205 0.00002 -0.00762 -0.00092 -0.00854 2.53350 D133 1.83272 0.00006 -0.00213 -0.00043 -0.00256 1.83016 D134 -0.27966 0.00001 -0.00186 -0.00034 -0.00220 -0.28186 D135 -2.36651 -0.00000 -0.00207 -0.00027 -0.00234 -2.36885 D136 -2.43678 0.00005 -0.00209 -0.00032 -0.00241 -2.43919 D137 1.73403 0.00000 -0.00182 -0.00024 -0.00205 1.73197 D138 -0.35282 -0.00001 -0.00203 -0.00017 -0.00219 -0.35502 D139 -0.29739 0.00005 -0.00196 -0.00034 -0.00230 -0.29969 D140 -2.40978 -0.00000 -0.00169 -0.00025 -0.00194 -2.41171 D141 1.78656 -0.00002 -0.00190 -0.00019 -0.00208 1.78448 D142 -0.60723 -0.00000 0.00212 -0.00022 0.00189 -0.60534 D143 -2.54816 -0.00001 0.00207 -0.00023 0.00184 -2.54632 D144 1.59540 0.00000 0.00216 -0.00011 0.00205 1.59745 D145 2.71730 0.00001 0.00188 0.00031 0.00220 2.71950 D146 0.65222 0.00000 0.00230 0.00030 0.00260 0.65482 D147 -1.43917 -0.00002 0.00234 0.00030 0.00265 -1.43652 D148 -1.43773 0.00001 0.00230 0.00054 0.00284 -1.43489 D149 2.78037 0.00000 0.00272 0.00053 0.00325 2.78362 D150 0.68898 -0.00002 0.00276 0.00053 0.00329 0.69228 D151 0.71097 0.00000 0.00202 0.00030 0.00233 0.71330 D152 -1.35411 -0.00000 0.00244 0.00029 0.00273 -1.35138 D153 2.83769 -0.00002 0.00248 0.00029 0.00278 2.84046 D154 0.04859 0.00003 0.00934 0.00273 0.01206 0.06065 D155 -1.95420 0.00001 0.00900 0.00246 0.01147 -1.94273 D156 2.19860 0.00001 0.00884 0.00285 0.01169 2.21028 D157 -1.00497 -0.00008 -0.00629 -0.00217 -0.00845 -1.01343 D158 2.20429 -0.00008 -0.00653 -0.00034 -0.00687 2.19743 D159 1.08629 -0.00008 -0.00637 -0.00224 -0.00860 1.07769 D160 -1.98762 -0.00008 -0.00661 -0.00041 -0.00702 -1.99464 D161 -3.11954 -0.00002 -0.00619 -0.00241 -0.00860 -3.12814 D162 0.08973 -0.00002 -0.00643 -0.00058 -0.00701 0.08272 D163 -0.14258 -0.00003 0.00315 0.00050 0.00365 -0.13893 D164 -2.33051 0.00008 0.00318 0.00053 0.00371 -2.32680 D165 1.92750 -0.00001 0.00309 0.00063 0.00372 1.93122 D166 0.68038 -0.00007 -0.00188 -0.00026 -0.00214 0.67824 D167 -2.53746 -0.00004 -0.00188 0.00002 -0.00186 -2.53932 D168 2.70006 -0.00011 -0.00231 -0.00029 -0.00261 2.69745 D169 -0.51779 -0.00008 -0.00232 -0.00001 -0.00233 -0.52011 D170 -1.49177 -0.00001 -0.00231 -0.00027 -0.00258 -1.49435 D171 1.57357 0.00002 -0.00232 0.00002 -0.00230 1.57127 D172 -0.88020 0.00002 -0.00078 0.00012 -0.00065 -0.88085 D173 -3.02993 0.00019 -0.00090 0.00001 -0.00089 -3.03082 D174 1.21397 0.00004 -0.00085 0.00007 -0.00078 1.21319 D175 -3.00587 -0.00001 -0.00182 -0.00001 -0.00185 -3.00772 D176 -0.36524 0.00005 0.00064 0.00236 0.00301 -0.36223 D177 0.16252 -0.00005 -0.00115 -0.00155 -0.00271 0.15981 D178 2.80315 0.00001 0.00132 0.00082 0.00215 2.80529 D179 -2.80409 -0.00005 0.00360 0.00027 0.00386 -2.80022 D180 1.20406 -0.00023 0.00423 0.00015 0.00438 1.20844 D181 -0.58513 0.00022 0.00358 0.00043 0.00401 -0.58112 D182 -0.41654 -0.00008 -0.01000 -0.00388 -0.01388 -0.43042 D183 -2.68108 0.00014 -0.00963 -0.00383 -0.01346 -2.69454 D184 1.78772 -0.00033 -0.01006 -0.00391 -0.01397 1.77374 D185 1.85399 0.00003 -0.00131 -0.00077 -0.00209 1.85191 D186 -0.36746 -0.00010 -0.00109 -0.00084 -0.00194 -0.36939 D187 -2.61135 -0.00003 -0.00025 -0.00096 -0.00120 -2.61255 D188 2.17727 -0.00026 -0.00257 -0.00080 -0.00337 2.17390 D189 -0.09819 -0.00011 -0.00231 -0.00090 -0.00321 -0.10140 D190 -2.31158 -0.00053 -0.00213 -0.00075 -0.00288 -2.31446 D191 -1.99034 -0.00005 0.00027 0.00120 0.00146 -1.98887 D192 0.15279 0.00008 0.00059 0.00109 0.00168 0.15447 D193 2.38405 -0.00006 -0.00050 0.00104 0.00055 2.38460 D194 3.08317 0.00003 -0.00620 -0.00179 -0.00799 3.07517 D195 -0.97122 -0.00017 -0.00571 -0.00158 -0.00729 -0.97851 D196 1.25445 0.00022 -0.00545 -0.00165 -0.00710 1.24735 Item Value Threshold Converged? Maximum Force 0.001076 0.002500 YES RMS Force 0.000120 0.001667 YES Maximum Displacement 0.044930 0.010000 NO RMS Displacement 0.007059 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H28N7O14P2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.392016 -4.097825 0.130436 2 6 0 1.862351 -3.381686 1.230667 3 6 0 0.190930 -3.735649 -0.452402 4 6 0 -0.066658 -1.961242 1.096825 5 6 0 4.925334 -1.482371 1.306583 6 6 0 2.962971 0.507418 -2.033690 7 6 0 -0.202438 3.613191 -0.961942 8 6 0 -4.920296 -1.063138 0.605760 9 6 0 1.139726 -2.278566 1.703273 10 6 0 3.927291 -1.166452 -1.150934 11 6 0 4.522582 -2.390659 -0.783798 12 6 0 3.912559 -0.177675 -0.162080 13 6 0 1.196894 3.637864 -0.385770 14 6 0 -3.844101 -1.465379 -0.382315 15 6 0 2.270009 4.056958 -1.400180 16 6 0 -4.074509 -2.779736 -1.168792 17 6 0 3.539538 3.433809 -0.772510 18 6 0 -2.656047 -3.457899 -1.144873 19 6 0 3.002138 2.162365 -0.078531 20 6 0 -1.786174 -2.297027 -0.620545 21 6 0 1.702201 -1.521644 2.891629 22 7 0 4.567170 -3.467715 -1.622152 23 7 0 1.261632 -0.245505 3.065528 24 7 0 5.010493 -2.526170 0.462373 25 7 0 4.391371 -0.276739 1.081569 26 7 0 3.324385 -0.718782 -2.315817 27 7 0 3.291046 0.911687 -0.748247 28 7 0 -0.521127 -2.697341 0.052628 29 8 0 2.331586 5.471385 -1.473568 30 8 0 -4.516342 -2.595659 -2.502301 31 8 0 4.026839 4.285908 0.239122 32 8 0 -2.255402 -3.952301 -2.388660 33 8 0 -1.053716 1.360654 1.722872 34 8 0 -5.623215 2.419289 1.448630 35 8 0 2.486368 -2.087837 3.635841 36 8 0 -1.583455 0.878666 -0.744986 37 8 0 -5.011286 1.506320 -0.944379 38 8 0 1.575905 2.318332 0.014197 39 8 0 -2.607617 -1.668651 0.324652 40 8 0 -1.189967 3.342587 0.067717 41 8 0 -4.566376 0.170025 1.269784 42 8 0 -3.225213 2.247933 0.851715 43 15 0 -1.728285 1.867501 0.340465 44 15 0 -4.671815 1.566851 0.489607 45 1 0 1.955118 -4.924944 -0.284774 46 1 0 2.793191 -3.644688 1.721082 47 1 0 -0.233276 -4.232619 -1.317756 48 1 0 -0.708699 -1.148674 1.410375 49 1 0 5.333075 -1.648049 2.300024 50 1 0 2.442686 1.166723 -2.715703 51 1 0 -0.454846 4.600868 -1.353646 52 1 0 -0.290458 2.862733 -1.752340 53 1 0 -5.016277 -1.798737 1.406804 54 1 0 -5.876724 -0.962144 0.084377 55 1 0 1.234774 4.326074 0.469228 56 1 0 -3.696214 -0.643468 -1.097676 57 1 0 2.059499 3.613982 -2.383957 58 1 0 -4.811122 -3.430126 -0.689604 59 1 0 4.317490 3.194699 -1.511267 60 1 0 -2.646649 -4.261266 -0.396664 61 1 0 3.446958 2.080630 0.916349 62 1 0 -1.506784 -1.606441 -1.427967 63 1 0 5.237359 -4.185271 -1.374394 64 1 0 4.459959 -3.283257 -2.611377 65 1 0 1.740633 0.276400 3.789639 66 1 0 0.851198 0.298002 2.314710 67 1 0 2.713108 5.732398 -2.326560 68 1 0 -4.299972 -1.697763 -2.805133 69 1 0 3.848179 5.197836 -0.057912 70 1 0 -2.959431 -3.701583 -3.022752 71 1 0 -1.387001 1.833100 2.506303 72 1 0 -6.101832 3.113116 0.962374 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0880742 0.0601429 0.0438825 724 basis functions, 1392 primitive gaussians, 724 cartesian basis functions 172 alpha electrons 172 beta electrons nuclear repulsion energy 6711.8125516030 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2936.12148430 A.U. after 10 cycles Convg = 0.6829D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000587128 RMS 0.000071541 Step number 63 out of a maximum of 413 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.33D+00 RLast= 5.18D-02 DXMaxT set to 6.17D-01 Eigenvalues --- 0.00119 0.00160 0.00315 0.00383 0.00388 Eigenvalues --- 0.00487 0.00617 0.00741 0.00773 0.00943 Eigenvalues --- 0.01121 0.01319 0.01385 0.01430 0.01490 Eigenvalues --- 0.01685 0.01895 0.01958 0.01982 0.02038 Eigenvalues --- 0.02088 0.02108 0.02135 0.02158 0.02225 Eigenvalues --- 0.02255 0.02314 0.02334 0.02445 0.02551 Eigenvalues --- 0.02628 0.02789 0.02877 0.02984 0.03089 Eigenvalues --- 0.03135 0.03231 0.03333 0.03497 0.03638 Eigenvalues --- 0.03793 0.03813 0.03975 0.04212 0.04289 Eigenvalues --- 0.04475 0.04596 0.04807 0.04973 0.05029 Eigenvalues --- 0.05257 0.05410 0.05444 0.05529 0.05596 Eigenvalues --- 0.05761 0.05795 0.05877 0.05955 0.06064 Eigenvalues --- 0.06162 0.06281 0.06412 0.06834 0.07034 Eigenvalues --- 0.07170 0.07941 0.08231 0.08502 0.08667 Eigenvalues --- 0.08970 0.09133 0.10229 0.11098 0.11673 Eigenvalues --- 0.11968 0.12125 0.13400 0.13956 0.14085 Eigenvalues --- 0.14172 0.14523 0.14802 0.15124 0.15412 Eigenvalues --- 0.15715 0.15909 0.15956 0.15978 0.15996 Eigenvalues --- 0.16008 0.16019 0.16036 0.16048 0.16069 Eigenvalues --- 0.16131 0.16174 0.16245 0.16295 0.17019 Eigenvalues --- 0.17156 0.17483 0.18340 0.18798 0.19128 Eigenvalues --- 0.19322 0.19560 0.19769 0.20295 0.20836 Eigenvalues --- 0.21129 0.22103 0.22253 0.22920 0.23290 Eigenvalues --- 0.23571 0.23721 0.23820 0.24049 0.24290 Eigenvalues --- 0.24859 0.24907 0.25078 0.25175 0.25236 Eigenvalues --- 0.25489 0.25733 0.26086 0.26307 0.27797 Eigenvalues --- 0.27924 0.28220 0.28922 0.29294 0.30758 Eigenvalues --- 0.31668 0.33462 0.33877 0.33992 0.34114 Eigenvalues --- 0.34185 0.34203 0.34230 0.34236 0.34281 Eigenvalues --- 0.34339 0.34389 0.34877 0.35462 0.35955 Eigenvalues --- 0.37381 0.38256 0.38671 0.39240 0.39504 Eigenvalues --- 0.40043 0.40395 0.40827 0.41129 0.41464 Eigenvalues --- 0.41633 0.43226 0.43609 0.43679 0.43763 Eigenvalues --- 0.43957 0.44016 0.44216 0.44591 0.44768 Eigenvalues --- 0.45075 0.45915 0.47577 0.49164 0.49440 Eigenvalues --- 0.50456 0.50937 0.51152 0.51193 0.51366 Eigenvalues --- 0.51641 0.52023 0.52734 0.53538 0.53660 Eigenvalues --- 0.54470 0.55545 0.56002 0.57345 0.60904 Eigenvalues --- 0.61028 0.61286 0.62299 0.63454 0.65646 Eigenvalues --- 0.65884 0.73413 0.76862 0.78228 0.80458 Eigenvalues --- 0.92874 0.94263 0.96489 0.97612 0.99040 Eigenvalues --- 1.00079 1.02109 1.41334 1.88772 7.77295 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.127 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.74434 -0.37490 -0.95805 0.49600 0.30575 DIIS coeff's: -0.08078 -0.17870 -0.08929 0.14652 0.13511 DIIS coeff's: -0.10308 -0.07350 -0.00965 0.03959 0.03494 DIIS coeff's: -0.01230 -0.02659 0.02484 -0.02426 0.00051 DIIS coeff's: 0.00061 0.00252 0.01372 -0.01335 Cosine: 0.554 > 0.500 Length: 2.521 GDIIS step was calculated using 24 of the last 30 vectors. Iteration 1 RMS(Cart)= 0.00478780 RMS(Int)= 0.00001087 Iteration 2 RMS(Cart)= 0.00003985 RMS(Int)= 0.00000846 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000846 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63519 0.00001 0.00006 0.00001 0.00008 2.63527 R2 2.61403 -0.00004 -0.00008 0.00005 -0.00003 2.61400 R3 2.04720 0.00000 -0.00001 -0.00000 -0.00002 2.04719 R4 2.64725 -0.00002 -0.00013 0.00008 -0.00005 2.64720 R5 2.04941 0.00002 -0.00001 0.00001 0.00000 2.04941 R6 2.56346 0.00001 0.00001 0.00006 0.00006 2.56353 R7 2.04908 -0.00000 -0.00001 0.00002 0.00001 2.04910 R8 2.62110 0.00005 0.00006 -0.00006 0.00000 2.62110 R9 2.56247 -0.00002 -0.00005 -0.00002 -0.00008 2.56239 R10 2.04475 0.00001 -0.00001 -0.00001 -0.00002 2.04472 R11 2.54199 0.00003 0.00002 0.00004 0.00006 2.54205 R12 2.52778 -0.00001 -0.00001 -0.00002 -0.00003 2.52776 R13 2.05331 -0.00002 -0.00001 -0.00000 -0.00001 2.05330 R14 2.47387 0.00000 -0.00009 0.00004 -0.00005 2.47382 R15 2.62082 -0.00002 0.00013 -0.00005 0.00007 2.62090 R16 2.04451 0.00000 0.00000 0.00001 0.00001 2.04451 R17 2.86012 0.00002 0.00021 -0.00010 0.00011 2.86023 R18 2.74410 -0.00012 -0.00083 0.00004 -0.00079 2.74331 R19 2.06374 0.00001 0.00001 0.00002 0.00003 2.06377 R20 2.06635 -0.00000 0.00008 -0.00002 0.00005 2.06640 R21 2.86360 -0.00002 0.00003 -0.00002 0.00001 2.86361 R22 2.72990 0.00011 -0.00007 0.00015 0.00008 2.72999 R23 2.06317 -0.00000 0.00004 -0.00004 -0.00000 2.06317 R24 2.06732 -0.00001 -0.00002 -0.00002 -0.00003 2.06729 R25 2.86685 0.00001 0.00019 -0.00007 0.00012 2.86696 R26 2.66434 -0.00003 -0.00002 -0.00002 -0.00004 2.66431 R27 2.64273 0.00000 -0.00007 0.00003 -0.00003 2.64270 R28 2.61906 0.00001 0.00011 -0.00002 0.00009 2.61915 R29 2.58062 0.00007 0.00004 0.00007 0.00012 2.58074 R30 2.54192 -0.00003 -0.00006 0.00000 -0.00006 2.54186 R31 2.52527 0.00001 0.00003 -0.00003 0.00000 2.52527 R32 2.61615 0.00002 -0.00001 0.00007 0.00006 2.61620 R33 2.90074 -0.00000 0.00008 -0.00005 0.00003 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-0.60352 -0.00000 0.00100 -0.00007 0.00092 -0.60260 D121 -0.20178 -0.00000 -0.00278 -0.00037 -0.00314 -0.20492 D122 -2.33780 -0.00001 -0.00383 -0.00037 -0.00420 -2.34200 D123 1.78897 -0.00000 -0.00310 -0.00040 -0.00350 1.78548 D124 1.93970 0.00001 -0.00344 -0.00023 -0.00367 1.93602 D125 -0.19633 0.00000 -0.00450 -0.00024 -0.00473 -0.20106 D126 -2.35274 0.00001 -0.00376 -0.00026 -0.00403 -2.35677 D127 -2.29900 -0.00001 -0.00331 -0.00029 -0.00360 -2.30260 D128 1.84816 -0.00001 -0.00437 -0.00029 -0.00466 1.84350 D129 -0.30825 -0.00000 -0.00363 -0.00032 -0.00395 -0.31220 D130 0.35597 0.00003 -0.00347 -0.00053 -0.00401 0.35196 D131 -1.66355 0.00001 -0.00287 -0.00063 -0.00350 -1.66705 D132 2.53350 0.00002 -0.00304 -0.00052 -0.00355 2.52995 D133 1.83016 0.00005 -0.00176 -0.00038 -0.00214 1.82802 D134 -0.28186 -0.00000 -0.00166 -0.00046 -0.00212 -0.28398 D135 -2.36885 -0.00000 -0.00168 -0.00057 -0.00225 -2.37110 D136 -2.43919 0.00004 -0.00170 -0.00048 -0.00218 -2.44137 D137 1.73197 -0.00001 -0.00161 -0.00056 -0.00216 1.72981 D138 -0.35502 -0.00001 -0.00163 -0.00066 -0.00229 -0.35731 D139 -0.29969 0.00004 -0.00164 -0.00037 -0.00202 -0.30171 D140 -2.41171 -0.00001 -0.00155 -0.00045 -0.00200 -2.41371 D141 1.78448 -0.00001 -0.00157 -0.00056 -0.00213 1.78235 D142 -0.60534 -0.00001 0.00035 -0.00118 -0.00083 -0.60617 D143 -2.54632 -0.00003 0.00035 -0.00108 -0.00073 -2.54704 D144 1.59745 -0.00001 0.00046 -0.00117 -0.00071 1.59674 D145 2.71950 0.00002 0.00218 -0.00006 0.00212 2.72162 D146 0.65482 0.00001 0.00225 0.00014 0.00239 0.65721 D147 -1.43652 -0.00001 0.00212 0.00009 0.00221 -1.43432 D148 -1.43489 0.00000 0.00242 0.00007 0.00249 -1.43240 D149 2.78362 -0.00000 0.00250 0.00027 0.00276 2.78638 D150 0.69228 -0.00002 0.00236 0.00021 0.00258 0.69485 D151 0.71330 0.00001 0.00215 -0.00002 0.00213 0.71543 D152 -1.35138 0.00001 0.00223 0.00017 0.00240 -1.34898 D153 2.84046 -0.00001 0.00209 0.00012 0.00222 2.84268 D154 0.06065 0.00001 0.00742 0.00061 0.00801 0.06866 D155 -1.94273 0.00000 0.00716 0.00050 0.00766 -1.93507 D156 2.21028 -0.00000 0.00717 0.00061 0.00778 2.21806 D157 -1.01343 -0.00004 -0.00477 -0.00148 -0.00625 -1.01968 D158 2.19743 -0.00002 -0.00060 -0.00058 -0.00118 2.19624 D159 1.07769 -0.00004 -0.00492 -0.00144 -0.00636 1.07133 D160 -1.99464 -0.00003 -0.00074 -0.00055 -0.00129 -1.99593 D161 -3.12814 -0.00000 -0.00497 -0.00134 -0.00631 -3.13445 D162 0.08272 0.00001 -0.00080 -0.00044 -0.00124 0.08148 D163 -0.13893 -0.00002 0.00242 0.00020 0.00262 -0.13631 D164 -2.32680 0.00008 0.00261 0.00019 0.00280 -2.32400 D165 1.93122 0.00002 0.00262 0.00022 0.00284 1.93406 D166 0.67824 -0.00003 0.00016 -0.00017 -0.00000 0.67823 D167 -2.53932 -0.00002 0.00047 -0.00002 0.00045 -2.53887 D168 2.69745 -0.00005 -0.00000 -0.00053 -0.00053 2.69692 D169 -0.52011 -0.00005 0.00030 -0.00037 -0.00008 -0.52019 D170 -1.49435 -0.00001 0.00003 -0.00033 -0.00030 -1.49465 D171 1.57127 0.00000 0.00033 -0.00017 0.00016 1.57143 D172 -0.88085 0.00000 -0.00064 0.00008 -0.00055 -0.88140 D173 -3.03082 0.00007 -0.00079 0.00046 -0.00033 -3.03115 D174 1.21319 0.00002 -0.00053 0.00020 -0.00033 1.21286 D175 -3.00772 -0.00001 -0.00093 -0.00072 -0.00167 -3.00938 D176 -0.36223 0.00005 0.00244 0.00107 0.00353 -0.35870 D177 0.15981 -0.00001 -0.00124 -0.00014 -0.00140 0.15841 D178 2.80529 0.00005 0.00213 0.00165 0.00380 2.80909 D179 -2.80022 -0.00005 0.00180 -0.00020 0.00160 -2.79862 D180 1.20844 -0.00016 0.00192 -0.00020 0.00172 1.21016 D181 -0.58112 0.00011 0.00204 -0.00007 0.00198 -0.57914 D182 -0.43042 -0.00006 -0.00851 -0.00295 -0.01146 -0.44188 D183 -2.69454 0.00000 -0.00836 -0.00300 -0.01137 -2.70590 D184 1.77374 -0.00017 -0.00870 -0.00305 -0.01175 1.76199 D185 1.85191 0.00001 -0.00376 -0.00077 -0.00453 1.84738 D186 -0.36939 -0.00002 -0.00369 -0.00073 -0.00442 -0.37381 D187 -2.61255 -0.00007 -0.00367 -0.00061 -0.00429 -2.61684 D188 2.17390 -0.00011 -0.00069 -0.00075 -0.00143 2.17247 D189 -0.10140 -0.00004 -0.00069 -0.00086 -0.00155 -0.10295 D190 -2.31446 -0.00026 -0.00044 -0.00068 -0.00111 -2.31557 D191 -1.98887 0.00009 0.00073 0.00111 0.00184 -1.98703 D192 0.15447 0.00016 0.00062 0.00118 0.00179 0.15627 D193 2.38460 0.00020 0.00020 0.00103 0.00123 2.38583 D194 3.07517 0.00012 -0.00351 -0.00106 -0.00457 3.07060 D195 -0.97851 0.00002 -0.00310 -0.00097 -0.00407 -0.98259 D196 1.24735 0.00027 -0.00294 -0.00101 -0.00395 1.24340 Item Value Threshold Converged? Maximum Force 0.000587 0.002500 YES RMS Force 0.000072 0.001667 YES Maximum Displacement 0.023641 0.010000 NO RMS Displacement 0.004790 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H28N7O14P2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.387070 -4.103320 0.137857 2 6 0 1.858840 -3.384733 1.235929 3 6 0 0.186674 -3.740582 -0.446019 4 6 0 -0.067417 -1.960988 1.097881 5 6 0 4.927038 -1.487251 1.301049 6 6 0 2.959954 0.507313 -2.033616 7 6 0 -0.197877 3.612894 -0.966735 8 6 0 -4.920018 -1.058595 0.606210 9 6 0 1.138423 -2.278771 1.705172 10 6 0 3.923698 -1.168524 -1.153937 11 6 0 4.517725 -2.393914 -0.788778 12 6 0 3.913314 -0.180053 -0.164747 13 6 0 1.199820 3.637017 -0.386431 14 6 0 -3.844548 -1.463292 -0.381662 15 6 0 2.275771 4.056544 -1.397676 16 6 0 -4.076556 -2.778350 -1.166647 17 6 0 3.543343 3.432526 -0.767015 18 6 0 -2.660085 -3.460183 -1.138162 19 6 0 3.003712 2.160166 -0.076657 20 6 0 -1.787994 -2.299097 -0.617997 21 6 0 1.702791 -1.519375 2.891127 22 7 0 4.558627 -3.470601 -1.627895 23 7 0 1.264650 -0.242176 3.061630 24 7 0 5.008184 -2.530891 0.456198 25 7 0 4.395014 -0.280471 1.077680 26 7 0 3.318573 -0.719355 -2.317146 27 7 0 3.292414 0.910730 -0.748989 28 7 0 -0.523337 -2.699364 0.055979 29 8 0 2.337990 5.471029 -1.469656 30 8 0 -4.513718 -2.594894 -2.501876 31 8 0 4.027481 4.283175 0.247313 32 8 0 -2.259983 -3.962365 -2.378946 33 8 0 -1.052756 1.366905 1.720227 34 8 0 -5.621196 2.422575 1.448956 35 8 0 2.486148 -2.084963 3.636724 36 8 0 -1.582194 0.878875 -0.746149 37 8 0 -5.012532 1.509512 -0.945316 38 8 0 1.577511 2.317438 0.014389 39 8 0 -2.608198 -1.666887 0.325543 40 8 0 -1.188944 3.344670 0.059553 41 8 0 -4.563644 0.174632 1.268896 42 8 0 -3.223664 2.253216 0.846617 43 15 0 -1.727098 1.870621 0.336675 44 15 0 -4.670906 1.570834 0.488062 45 1 0 1.948606 -4.932726 -0.274882 46 1 0 2.789285 -3.647921 1.727000 47 1 0 -0.238782 -4.239310 -1.309755 48 1 0 -0.708090 -1.146460 1.409087 49 1 0 5.336637 -1.654156 2.293513 50 1 0 2.439244 1.167869 -2.714097 51 1 0 -0.447848 4.600415 -1.360433 52 1 0 -0.284057 2.861689 -1.756664 53 1 0 -5.016958 -1.793299 1.407957 54 1 0 -5.876389 -0.956524 0.084969 55 1 0 1.235194 4.325084 0.468810 56 1 0 -3.695843 -0.642284 -1.097860 57 1 0 2.067909 3.614520 -2.382443 58 1 0 -4.816299 -3.426097 -0.688676 59 1 0 4.323499 3.194305 -1.503732 60 1 0 -2.653373 -4.260005 -0.386229 61 1 0 3.447043 2.075524 0.918630 62 1 0 -1.507645 -1.611383 -1.427608 63 1 0 5.228716 -4.189029 -1.382378 64 1 0 4.449528 -3.285158 -2.616746 65 1 0 1.743658 0.280755 3.784955 66 1 0 0.851946 0.299803 2.310996 67 1 0 2.721234 5.732666 -2.321677 68 1 0 -4.296913 -1.696985 -2.804301 69 1 0 3.850437 5.195571 -0.049238 70 1 0 -2.959407 -3.706591 -3.016099 71 1 0 -1.386867 1.840162 2.502826 72 1 0 -6.093768 3.122686 0.965754 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0880270 0.0601671 0.0438713 724 basis functions, 1392 primitive gaussians, 724 cartesian basis functions 172 alpha electrons 172 beta electrons nuclear repulsion energy 6711.4463763878 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2936.12148783 A.U. after 9 cycles Convg = 0.9306D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000420810 RMS 0.000055858 Step number 64 out of a maximum of 413 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.62D+00 RLast= 3.85D-02 DXMaxT set to 6.17D-01 Eigenvalues --- 0.00113 0.00159 0.00311 0.00376 0.00396 Eigenvalues --- 0.00486 0.00510 0.00737 0.00747 0.00865 Eigenvalues --- 0.01092 0.01275 0.01337 0.01395 0.01481 Eigenvalues --- 0.01683 0.01891 0.01942 0.01981 0.02038 Eigenvalues --- 0.02076 0.02102 0.02115 0.02159 0.02221 Eigenvalues --- 0.02251 0.02314 0.02332 0.02416 0.02547 Eigenvalues --- 0.02627 0.02835 0.02879 0.02914 0.03090 Eigenvalues --- 0.03142 0.03239 0.03321 0.03446 0.03635 Eigenvalues --- 0.03782 0.03813 0.03970 0.04179 0.04286 Eigenvalues --- 0.04456 0.04563 0.04802 0.04958 0.05009 Eigenvalues --- 0.05195 0.05380 0.05418 0.05530 0.05593 Eigenvalues --- 0.05773 0.05795 0.05876 0.05956 0.06052 Eigenvalues --- 0.06169 0.06283 0.06415 0.06846 0.07033 Eigenvalues --- 0.07206 0.07941 0.08237 0.08495 0.08657 Eigenvalues --- 0.09035 0.09223 0.10213 0.11322 0.11678 Eigenvalues --- 0.11963 0.12122 0.13392 0.13953 0.14099 Eigenvalues --- 0.14166 0.14532 0.14751 0.15125 0.15510 Eigenvalues --- 0.15735 0.15914 0.15960 0.15978 0.15994 Eigenvalues --- 0.16010 0.16019 0.16038 0.16047 0.16065 Eigenvalues --- 0.16147 0.16174 0.16266 0.16329 0.17008 Eigenvalues --- 0.17151 0.17461 0.18300 0.18798 0.19138 Eigenvalues --- 0.19258 0.19574 0.19756 0.20292 0.20832 Eigenvalues --- 0.21128 0.22089 0.22441 0.22939 0.23391 Eigenvalues --- 0.23595 0.23727 0.23829 0.24047 0.24584 Eigenvalues --- 0.24858 0.24892 0.25072 0.25169 0.25244 Eigenvalues --- 0.25492 0.25765 0.26144 0.26319 0.27800 Eigenvalues --- 0.27963 0.28204 0.28904 0.29257 0.30911 Eigenvalues --- 0.32068 0.33590 0.33890 0.33994 0.34112 Eigenvalues --- 0.34188 0.34208 0.34232 0.34241 0.34292 Eigenvalues --- 0.34340 0.34408 0.34886 0.35444 0.35935 Eigenvalues --- 0.37298 0.38224 0.38868 0.39431 0.39629 Eigenvalues --- 0.40144 0.40715 0.40935 0.41170 0.41460 Eigenvalues --- 0.41633 0.43227 0.43602 0.43720 0.43772 Eigenvalues --- 0.43945 0.44038 0.44212 0.44578 0.44777 Eigenvalues --- 0.45057 0.45936 0.47613 0.49128 0.49446 Eigenvalues --- 0.50465 0.50925 0.51152 0.51194 0.51357 Eigenvalues --- 0.51643 0.52015 0.52770 0.53106 0.53609 Eigenvalues --- 0.54467 0.55755 0.55847 0.57438 0.60860 Eigenvalues --- 0.61020 0.61289 0.62401 0.63341 0.65563 Eigenvalues --- 0.66110 0.72322 0.76860 0.78377 0.79876 Eigenvalues --- 0.88795 0.94013 0.95055 0.98182 0.99043 Eigenvalues --- 1.00346 1.00898 1.44479 1.87852 7.55905 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.282 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.83243 -0.45163 -1.05394 0.49272 0.39484 DIIS coeff's: -0.26003 0.10584 -0.09904 0.12129 -0.20174 DIIS coeff's: 0.13474 -0.03717 0.04385 -0.03642 0.02901 DIIS coeff's: -0.01243 -0.00268 -0.01756 0.01785 -0.00190 DIIS coeff's: -0.00223 0.00248 -0.00014 -0.00411 0.00597 Cosine: 0.503 > 0.500 Length: 2.668 GDIIS step was calculated using 25 of the last 31 vectors. Iteration 1 RMS(Cart)= 0.00389001 RMS(Int)= 0.00000891 Iteration 2 RMS(Cart)= 0.00004015 RMS(Int)= 0.00000762 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000762 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63527 0.00000 0.00011 -0.00005 0.00006 2.63532 R2 2.61400 -0.00001 -0.00006 0.00002 -0.00004 2.61396 R3 2.04719 0.00001 0.00002 -0.00003 -0.00001 2.04718 R4 2.64720 0.00001 -0.00010 0.00010 -0.00001 2.64719 R5 2.04941 0.00002 -0.00001 0.00005 0.00004 2.04945 R6 2.56353 -0.00000 0.00004 0.00002 0.00006 2.56358 R7 2.04910 -0.00000 0.00002 -0.00001 0.00001 2.04911 R8 2.62110 0.00002 0.00000 0.00000 0.00001 2.62110 R9 2.56239 -0.00000 -0.00012 0.00007 -0.00005 2.56234 R10 2.04472 0.00002 -0.00005 0.00001 -0.00004 2.04468 R11 2.54205 0.00000 0.00009 -0.00001 0.00008 2.54213 R12 2.52776 -0.00000 -0.00004 0.00000 -0.00004 2.52772 R13 2.05330 -0.00001 -0.00003 -0.00002 -0.00005 2.05325 R14 2.47382 0.00003 0.00001 -0.00000 0.00001 2.47383 R15 2.62090 -0.00004 -0.00003 -0.00006 -0.00009 2.62081 R16 2.04451 -0.00001 0.00002 -0.00003 -0.00001 2.04450 R17 2.86023 -0.00000 0.00019 -0.00013 0.00006 2.86029 R18 2.74331 -0.00002 -0.00061 0.00020 -0.00041 2.74290 R19 2.06377 0.00001 0.00003 0.00000 0.00003 2.06380 R20 2.06640 -0.00001 0.00003 0.00000 0.00003 2.06643 R21 2.86361 0.00001 0.00009 -0.00002 0.00006 2.86367 R22 2.72999 0.00006 0.00021 0.00012 0.00033 2.73031 R23 2.06317 -0.00000 0.00001 -0.00003 -0.00002 2.06314 R24 2.06729 -0.00001 -0.00006 0.00002 -0.00004 2.06725 R25 2.86696 -0.00000 0.00012 0.00000 0.00012 2.86708 R26 2.66431 -0.00000 -0.00006 -0.00000 -0.00006 2.66424 R27 2.64270 -0.00000 0.00002 -0.00001 0.00001 2.64270 R28 2.61915 -0.00001 0.00010 -0.00004 0.00005 2.61921 R29 2.58074 0.00004 0.00029 0.00005 0.00034 2.58107 R30 2.54186 -0.00001 -0.00013 0.00002 -0.00011 2.54175 R31 2.52527 -0.00000 -0.00000 -0.00006 -0.00006 2.52521 R32 2.61620 0.00002 0.00011 -0.00001 0.00010 2.61631 R33 2.90077 -0.00001 0.00001 -0.00005 -0.00004 2.90073 R34 2.70211 0.00004 -0.00008 0.00016 0.00008 2.70218 R35 2.07537 -0.00001 0.00001 -0.00002 -0.00001 2.07536 R36 2.92719 -0.00001 0.00005 -0.00002 0.00003 2.92722 R37 2.71894 -0.00002 -0.00002 -0.00004 -0.00006 2.71888 R38 2.07793 0.00001 -0.00001 0.00003 0.00002 2.07795 R39 2.92381 0.00002 0.00002 -0.00004 -0.00002 2.92379 R40 2.67903 -0.00002 0.00000 -0.00007 -0.00007 2.67896 R41 2.07729 0.00001 0.00002 0.00001 0.00002 2.07731 R42 2.97120 -0.00004 0.00004 -0.00016 -0.00012 2.97108 R43 2.67755 -0.00003 0.00002 0.00003 0.00005 2.67760 R44 2.06599 -0.00001 0.00002 0.00000 0.00002 2.06602 R45 2.91943 -0.00000 -0.00014 -0.00004 -0.00017 2.91925 R46 2.66368 0.00002 -0.00006 0.00007 0.00001 2.66369 R47 2.07710 -0.00001 0.00000 -0.00000 -0.00000 2.07710 R48 2.91486 0.00003 -0.00001 0.00016 0.00015 2.91501 R49 2.64009 0.00001 0.00005 -0.00003 0.00002 2.64010 R50 2.07454 0.00001 -0.00014 0.00007 -0.00007 2.07447 R51 2.73617 0.00003 0.00023 0.00002 0.00025 2.73642 R52 2.71692 -0.00007 -0.00010 -0.00006 -0.00015 2.71677 R53 2.06517 0.00000 -0.00004 0.00004 0.00001 2.06518 R54 2.81170 -0.00003 -0.00010 0.00004 -0.00006 2.81165 R55 2.64743 -0.00000 -0.00025 0.00003 -0.00023 2.64720 R56 2.07613 -0.00001 0.00007 0.00003 0.00009 2.07623 R57 2.57189 -0.00005 -0.00050 -0.00009 -0.00060 2.57129 R58 2.30628 0.00006 0.00016 -0.00000 0.00016 2.30644 R59 1.91361 0.00001 0.00006 0.00000 0.00006 1.91367 R60 1.91238 0.00000 0.00008 -0.00002 0.00006 1.91244 R61 1.91423 -0.00001 -0.00004 -0.00005 -0.00009 1.91414 R62 1.91555 0.00003 -0.00007 0.00001 -0.00006 1.91549 R63 1.83339 0.00000 0.00000 -0.00000 0.00000 1.83340 R64 1.83674 0.00000 -0.00001 -0.00000 -0.00001 1.83673 R65 1.84358 -0.00002 -0.00003 -0.00001 -0.00003 1.84354 R66 1.85210 0.00000 -0.00000 0.00002 0.00001 1.85212 R67 3.06036 0.00012 -0.00019 0.00017 -0.00002 3.06034 R68 1.84000 -0.00003 0.00002 -0.00003 -0.00002 1.83998 R69 3.01873 0.00002 0.00029 -0.00001 0.00028 3.01902 R70 1.83893 -0.00000 0.00003 0.00001 0.00004 1.83898 R71 2.78827 -0.00006 0.00005 -0.00007 -0.00003 2.78824 R72 2.78697 -0.00001 -0.00010 0.00002 -0.00008 2.78689 R73 3.01127 -0.00011 -0.00040 0.00005 -0.00035 3.01092 R74 3.02981 -0.00017 -0.00009 -0.00010 -0.00019 3.02961 R75 3.07401 0.00000 -0.00058 0.00016 -0.00042 3.07358 R76 3.09864 0.00042 0.00059 0.00029 0.00088 3.09952 A1 2.08383 0.00001 0.00002 0.00000 0.00003 2.08385 A2 2.11666 -0.00001 -0.00002 -0.00004 -0.00006 2.11660 A3 2.08262 -0.00000 -0.00000 0.00003 0.00003 2.08265 A4 2.09048 0.00001 0.00003 0.00003 0.00007 2.09055 A5 2.11969 0.00001 0.00002 0.00007 0.00009 2.11978 A6 2.07275 -0.00003 -0.00007 -0.00009 -0.00015 2.07260 A7 2.09355 -0.00002 -0.00012 0.00004 -0.00009 2.09347 A8 2.16049 0.00000 0.00022 -0.00005 0.00017 2.16066 A9 2.02910 0.00002 -0.00010 0.00002 -0.00008 2.02902 A10 2.09900 0.00001 -0.00000 0.00006 0.00006 2.09906 A11 2.16676 0.00000 0.00025 -0.00001 0.00024 2.16700 A12 2.01732 -0.00001 -0.00026 -0.00004 -0.00030 2.01702 A13 2.23833 -0.00001 -0.00008 -0.00004 -0.00011 2.23821 A14 2.01723 0.00000 0.00001 0.00002 0.00003 2.01726 A15 2.02756 0.00001 0.00006 0.00003 0.00009 2.02764 A16 1.99051 -0.00000 0.00008 -0.00001 0.00006 1.99058 A17 2.17454 -0.00001 -0.00004 -0.00004 -0.00008 2.17446 A18 2.11806 0.00001 -0.00003 0.00005 0.00002 2.11808 A19 1.94156 -0.00019 0.00008 -0.00004 0.00003 1.94159 A20 1.91258 0.00005 -0.00016 0.00000 -0.00015 1.91243 A21 1.93981 0.00005 -0.00005 0.00002 -0.00003 1.93978 A22 1.83969 0.00008 0.00013 -0.00003 0.00011 1.83980 A23 1.90706 0.00004 0.00015 0.00003 0.00018 1.90725 A24 1.92062 -0.00002 -0.00015 0.00001 -0.00014 1.92048 A25 1.93044 0.00002 -0.00056 -0.00011 -0.00067 1.92977 A26 1.94124 0.00009 0.00023 0.00008 0.00031 1.94155 A27 1.91214 -0.00009 0.00006 0.00000 0.00007 1.91221 A28 1.83330 -0.00008 0.00011 -0.00002 0.00010 1.83340 A29 1.93326 0.00006 0.00009 -0.00002 0.00007 1.93332 A30 1.91246 0.00001 0.00007 0.00006 0.00013 1.91260 A31 2.07295 -0.00003 -0.00004 -0.00006 -0.00010 2.07286 A32 2.05525 -0.00001 -0.00023 -0.00001 -0.00024 2.05501 A33 2.15434 0.00004 0.00029 0.00004 0.00033 2.15467 A34 2.02001 -0.00001 -0.00002 -0.00005 -0.00006 2.01995 A35 2.32264 0.00002 0.00004 0.00003 0.00007 2.32271 A36 1.94050 -0.00001 -0.00003 0.00002 -0.00001 1.94049 A37 2.13970 0.00000 -0.00005 0.00003 -0.00002 2.13968 A38 2.07357 0.00002 0.00005 0.00003 0.00009 2.07365 A39 2.06860 -0.00002 -0.00002 -0.00006 -0.00007 2.06853 A40 2.21662 0.00000 -0.00004 0.00003 -0.00001 2.21661 A41 1.83561 0.00000 0.00003 -0.00004 -0.00001 1.83560 A42 2.23094 -0.00000 0.00000 0.00001 0.00001 2.23095 A43 1.98128 0.00011 0.00011 0.00010 0.00020 1.98148 A44 1.91419 -0.00006 0.00003 -0.00005 -0.00002 1.91417 A45 1.91591 -0.00002 -0.00013 0.00006 -0.00007 1.91584 A46 1.82527 -0.00001 0.00009 -0.00004 0.00005 1.82533 A47 1.89569 -0.00002 -0.00010 0.00003 -0.00007 1.89562 A48 1.92985 0.00000 0.00001 -0.00011 -0.00010 1.92974 A49 2.03845 -0.00007 0.00038 0.00000 0.00037 2.03883 A50 1.90415 0.00008 -0.00022 -0.00007 -0.00029 1.90385 A51 1.89778 -0.00003 -0.00027 -0.00007 -0.00034 1.89744 A52 1.83140 0.00001 0.00006 0.00004 0.00011 1.83151 A53 1.90082 0.00006 0.00001 0.00005 0.00006 1.90088 A54 1.88556 -0.00005 0.00003 0.00006 0.00009 1.88564 A55 1.76756 -0.00001 -0.00011 0.00004 -0.00007 1.76749 A56 1.91442 -0.00000 -0.00001 0.00001 -0.00000 1.91441 A57 1.92595 0.00000 0.00004 -0.00007 -0.00002 1.92592 A58 1.96833 0.00003 0.00007 -0.00000 0.00007 1.96840 A59 1.93681 -0.00001 0.00002 0.00001 0.00003 1.93684 A60 1.94338 -0.00000 -0.00002 0.00001 -0.00001 1.94337 A61 1.79676 -0.00001 -0.00002 0.00003 0.00003 1.79679 A62 1.99747 0.00003 -0.00008 -0.00010 -0.00018 1.99730 A63 1.96361 -0.00001 0.00023 -0.00001 0.00022 1.96383 A64 1.92963 -0.00001 -0.00027 -0.00001 -0.00029 1.92933 A65 1.92274 0.00002 0.00004 0.00001 0.00005 1.92278 A66 1.85453 -0.00002 0.00009 0.00008 0.00017 1.85470 A67 1.80097 0.00001 -0.00008 0.00007 0.00000 1.80097 A68 1.90849 -0.00000 0.00006 -0.00011 -0.00005 1.90845 A69 1.97763 -0.00000 -0.00007 0.00006 -0.00001 1.97762 A70 1.87070 -0.00002 -0.00004 -0.00010 -0.00014 1.87057 A71 1.94867 0.00000 -0.00006 0.00012 0.00005 1.94872 A72 1.94908 0.00001 0.00017 -0.00004 0.00012 1.94921 A73 1.76097 -0.00000 -0.00028 0.00008 -0.00018 1.76079 A74 1.97991 -0.00004 -0.00005 -0.00003 -0.00008 1.97983 A75 1.91120 0.00002 0.00018 -0.00011 0.00007 1.91127 A76 1.99123 0.00000 0.00074 -0.00001 0.00073 1.99196 A77 1.89018 0.00001 -0.00022 -0.00005 -0.00028 1.88990 A78 1.92270 0.00001 -0.00037 0.00011 -0.00026 1.92244 A79 2.01922 0.00005 -0.00016 0.00001 -0.00016 2.01906 A80 1.85949 -0.00000 -0.00005 0.00002 -0.00001 1.85948 A81 1.90611 0.00000 0.00027 -0.00010 0.00016 1.90627 A82 1.89821 -0.00002 0.00014 -0.00004 0.00010 1.89831 A83 1.84957 -0.00003 -0.00015 -0.00006 -0.00021 1.84935 A84 1.93180 -0.00000 -0.00005 0.00019 0.00014 1.93194 A85 2.01619 0.00012 0.00024 -0.00009 0.00014 2.01633 A86 1.80884 -0.00002 -0.00031 -0.00004 -0.00034 1.80850 A87 1.94653 -0.00003 0.00003 0.00012 0.00015 1.94668 A88 1.89014 -0.00002 -0.00002 -0.00006 -0.00008 1.89006 A89 1.86012 -0.00008 -0.00015 0.00006 -0.00009 1.86003 A90 1.94253 0.00003 0.00023 0.00001 0.00023 1.94276 A91 2.03522 0.00001 0.00024 0.00014 0.00038 2.03560 A92 2.07644 -0.00002 -0.00013 -0.00011 -0.00024 2.07621 A93 2.17123 0.00001 -0.00010 -0.00002 -0.00011 2.17112 A94 2.01549 -0.00001 -0.00036 -0.00014 -0.00049 2.01500 A95 2.04058 -0.00000 -0.00034 -0.00007 -0.00040 2.04018 A96 2.02445 -0.00000 -0.00040 -0.00008 -0.00046 2.02399 A97 2.00610 0.00001 0.00080 0.00008 0.00096 2.00706 A98 2.14130 -0.00001 0.00116 0.00036 0.00159 2.14289 A99 2.03229 0.00001 0.00090 0.00013 0.00111 2.03340 A100 2.07180 -0.00000 0.00002 -0.00001 0.00001 2.07180 A101 1.94596 0.00001 0.00006 0.00003 0.00009 1.94605 A102 1.81471 0.00000 -0.00003 -0.00000 -0.00003 1.81468 A103 1.84337 0.00000 -0.00006 0.00003 -0.00003 1.84334 A104 2.25661 0.00006 0.00020 -0.00009 0.00009 2.25669 A105 2.18139 -0.00007 -0.00035 0.00003 -0.00033 2.18106 A106 2.12506 0.00001 0.00012 -0.00007 0.00005 2.12512 A107 2.07570 0.00005 -0.00006 0.00013 0.00008 2.07578 A108 2.07986 -0.00007 -0.00003 -0.00009 -0.00011 2.07975 A109 1.90815 -0.00001 -0.00004 -0.00001 -0.00005 1.90811 A110 1.92198 -0.00001 0.00011 -0.00001 0.00010 1.92208 A111 1.85806 -0.00001 0.00002 -0.00002 0.00001 1.85807 A112 1.85375 0.00001 -0.00012 0.00016 0.00004 1.85379 A113 1.97425 -0.00005 0.00008 -0.00028 -0.00020 1.97405 A114 1.95391 -0.00001 0.00001 0.00015 0.00015 1.95406 A115 1.92327 0.00002 0.00011 -0.00003 0.00010 1.92337 A116 1.80894 -0.00001 0.00018 0.00010 0.00029 1.80922 A117 2.12283 -0.00023 0.00021 0.00019 0.00040 2.12323 A118 2.09842 0.00023 -0.00088 0.00002 -0.00086 2.09756 A119 2.27258 0.00005 0.00114 -0.00031 0.00083 2.27341 A120 1.95736 0.00003 -0.00021 0.00006 -0.00015 1.95721 A121 1.87095 -0.00020 -0.00028 -0.00014 -0.00042 1.87054 A122 1.76035 -0.00012 0.00049 0.00016 0.00064 1.76100 A123 2.04989 0.00007 0.00025 0.00009 0.00034 2.05023 A124 2.06974 0.00002 -0.00005 -0.00017 -0.00022 2.06952 A125 1.71899 0.00016 -0.00018 -0.00001 -0.00019 1.71881 A126 2.05895 -0.00001 0.00021 -0.00001 0.00020 2.05915 A127 1.78356 0.00008 -0.00002 -0.00007 -0.00009 1.78348 A128 1.74328 0.00000 0.00008 0.00009 0.00016 1.74344 A129 2.04050 0.00007 -0.00003 -0.00001 -0.00004 2.04046 A130 2.02003 0.00012 -0.00033 -0.00010 -0.00044 2.01960 A131 1.76895 -0.00030 0.00012 0.00014 0.00026 1.76920 D1 -0.03861 0.00003 -0.00014 0.00055 0.00042 -0.03819 D2 3.12805 0.00004 0.00044 -0.00024 0.00020 3.12825 D3 3.08941 -0.00000 -0.00018 0.00039 0.00021 3.08962 D4 -0.02712 0.00000 0.00039 -0.00040 -0.00001 -0.02713 D5 -0.00708 -0.00003 0.00050 -0.00051 -0.00001 -0.00709 D6 3.12517 -0.00004 0.00059 -0.00026 0.00033 3.12549 D7 -3.13536 0.00001 0.00055 -0.00035 0.00019 -3.13517 D8 -0.00312 0.00000 0.00064 -0.00010 0.00053 -0.00258 D9 0.05087 -0.00001 -0.00039 -0.00033 -0.00072 0.05015 D10 -3.12789 0.00001 0.00013 -0.00092 -0.00079 -3.12867 D11 -3.11511 -0.00001 -0.00095 0.00044 -0.00051 -3.11562 D12 -0.01069 0.00001 -0.00043 -0.00015 -0.00057 -0.01126 D13 0.04126 -0.00001 -0.00034 0.00025 -0.00009 0.04118 D14 3.10531 -0.00006 0.00030 -0.00002 0.00028 3.10559 D15 -3.09167 0.00000 -0.00042 0.00002 -0.00040 -3.09207 D16 -0.02762 -0.00005 0.00022 -0.00025 -0.00003 -0.02766 D17 -0.01801 -0.00002 0.00056 0.00007 0.00062 -0.01739 D18 -3.12019 -0.00004 0.00002 0.00069 0.00071 -3.11948 D19 3.10724 0.00003 0.00003 0.00050 0.00053 3.10777 D20 0.00506 0.00001 -0.00051 0.00112 0.00061 0.00568 D21 -0.02844 0.00003 -0.00020 -0.00002 -0.00023 -0.02867 D22 -3.09231 0.00008 -0.00084 0.00023 -0.00060 -3.09291 D23 3.12814 -0.00001 0.00028 -0.00042 -0.00014 3.12800 D24 0.06428 0.00003 -0.00036 -0.00016 -0.00052 0.06375 D25 0.01141 -0.00000 -0.00019 -0.00001 -0.00020 0.01121 D26 3.13941 -0.00001 -0.00037 0.00034 -0.00002 3.13938 D27 -0.00668 -0.00000 0.00041 0.00003 0.00044 -0.00624 D28 -3.13461 0.00000 0.00058 -0.00032 0.00026 -3.13435 D29 0.00340 0.00001 0.00030 0.00009 0.00039 0.00379 D30 -3.12570 0.00000 -0.00033 0.00000 -0.00032 -3.12602 D31 -0.00937 -0.00001 -0.00053 -0.00018 -0.00071 -0.01008 D32 -3.08775 0.00002 0.00362 0.00022 0.00384 -3.08390 D33 3.12018 -0.00001 0.00008 -0.00010 -0.00002 3.12016 D34 0.04181 0.00002 0.00422 0.00030 0.00452 0.04633 D35 -3.03941 -0.00005 0.00096 -0.00014 0.00082 -3.03860 D36 1.20936 -0.00006 0.00076 -0.00012 0.00063 1.21000 D37 -0.91426 -0.00001 0.00080 0.00001 0.00081 -0.91344 D38 -1.01210 -0.00003 0.00107 -0.00020 0.00087 -1.01122 D39 -3.04650 -0.00005 0.00087 -0.00018 0.00069 -3.04581 D40 1.11306 0.00001 0.00092 -0.00005 0.00087 1.11393 D41 1.11448 0.00000 0.00074 -0.00016 0.00058 1.11506 D42 -0.91992 -0.00001 0.00054 -0.00015 0.00039 -0.91953 D43 -3.04354 0.00004 0.00059 -0.00001 0.00057 -3.04297 D44 -1.65901 0.00004 -0.00033 0.00011 -0.00022 -1.65924 D45 2.55257 0.00003 -0.00027 0.00014 -0.00012 2.55244 D46 0.48916 -0.00000 -0.00024 0.00013 -0.00011 0.48905 D47 3.13261 -0.00007 -0.00075 -0.00036 -0.00110 3.13151 D48 1.06077 -0.00010 -0.00092 -0.00036 -0.00128 1.05949 D49 -0.99185 -0.00006 -0.00067 -0.00035 -0.00102 -0.99288 D50 1.10238 -0.00004 -0.00068 -0.00032 -0.00100 1.10138 D51 -0.96946 -0.00006 -0.00085 -0.00032 -0.00117 -0.97064 D52 -3.02208 -0.00003 -0.00061 -0.00031 -0.00092 -3.02300 D53 -1.01458 -0.00004 -0.00096 -0.00045 -0.00142 -1.01600 D54 -3.08643 -0.00007 -0.00113 -0.00045 -0.00159 -3.08802 D55 1.14414 -0.00003 -0.00089 -0.00044 -0.00134 1.14280 D56 1.30218 -0.00020 0.00218 0.00052 0.00269 1.30487 D57 -2.88485 -0.00013 0.00222 0.00054 0.00276 -2.88209 D58 -0.82142 -0.00013 0.00242 0.00060 0.00301 -0.81841 D59 2.77924 -0.00001 0.00121 -0.00037 0.00084 2.78008 D60 -0.38706 0.00002 0.00172 0.00023 0.00195 -0.38511 D61 -0.40139 0.00001 0.00174 -0.00099 0.00076 -0.40063 D62 2.71550 0.00003 0.00226 -0.00039 0.00187 2.71736 D63 3.09735 -0.00000 0.00047 0.00002 0.00049 3.09784 D64 0.01178 0.00000 0.00078 -0.00023 0.00055 0.01233 D65 -0.03419 0.00000 0.00050 0.00013 0.00063 -0.03356 D66 -3.11977 0.00001 0.00082 -0.00012 0.00069 -3.11907 D67 -0.00810 -0.00001 -0.00059 0.00028 -0.00031 -0.00841 D68 3.13992 0.00000 -0.00033 -0.00006 -0.00039 3.13953 D69 3.12562 -0.00002 -0.00062 0.00020 -0.00042 3.12520 D70 -0.00955 -0.00000 -0.00036 -0.00014 -0.00050 -0.01005 D71 3.13586 -0.00001 0.00001 -0.00007 -0.00005 3.13581 D72 0.00398 -0.00000 0.00004 0.00004 0.00008 0.00406 D73 2.84111 -0.00001 -0.00045 -0.00029 -0.00074 2.84037 D74 0.36539 0.00002 0.00121 0.00015 0.00136 0.36674 D75 -0.35635 -0.00001 -0.00076 -0.00004 -0.00080 -0.35715 D76 -2.83207 0.00001 0.00090 0.00040 0.00130 -2.83077 D77 -0.01334 0.00000 -0.00045 0.00011 -0.00034 -0.01368 D78 -3.10123 0.00001 -0.00015 -0.00013 -0.00028 -3.10150 D79 0.00512 0.00001 0.00002 -0.00018 -0.00016 0.00497 D80 3.13887 -0.00000 -0.00030 0.00024 -0.00006 3.13881 D81 0.01084 0.00001 0.00050 0.00018 0.00069 0.01153 D82 3.09272 -0.00001 -0.00339 -0.00020 -0.00359 3.08913 D83 -3.12426 0.00002 0.00077 -0.00016 0.00061 -3.12365 D84 -0.04238 0.00000 -0.00313 -0.00054 -0.00367 -0.04604 D85 -2.74196 0.00004 0.00002 0.00007 0.00009 -2.74187 D86 1.45765 0.00002 0.00000 0.00005 0.00005 1.45770 D87 -0.68961 0.00002 -0.00000 0.00008 0.00008 -0.68953 D88 -0.65608 0.00002 0.00018 0.00004 0.00022 -0.65586 D89 -2.73966 -0.00000 0.00016 0.00002 0.00018 -2.73948 D90 1.39627 0.00000 0.00016 0.00005 0.00021 1.39648 D91 1.40484 0.00001 0.00019 -0.00010 0.00009 1.40494 D92 -0.67873 -0.00001 0.00017 -0.00012 0.00006 -0.67868 D93 -2.82599 -0.00001 0.00017 -0.00009 0.00008 -2.82591 D94 2.63745 0.00009 -0.00068 0.00024 -0.00044 2.63702 D95 0.50699 0.00000 -0.00087 0.00017 -0.00070 0.50629 D96 -1.53049 0.00003 -0.00081 0.00021 -0.00060 -1.53109 D97 -2.40153 -0.00006 0.00194 0.00011 0.00204 -2.39949 D98 1.78687 -0.00006 0.00232 0.00015 0.00248 1.78935 D99 -0.33221 -0.00004 0.00209 0.00013 0.00222 -0.32999 D100 -0.29083 0.00001 0.00194 0.00005 0.00198 -0.28885 D101 -2.38561 0.00001 0.00233 0.00009 0.00242 -2.38320 D102 1.77849 0.00003 0.00209 0.00007 0.00216 1.78064 D103 1.72449 -0.00002 0.00200 0.00016 0.00216 1.72666 D104 -0.37029 -0.00002 0.00239 0.00021 0.00260 -0.36769 D105 -2.48938 -0.00000 0.00216 0.00018 0.00234 -2.48703 D106 2.93047 -0.00002 -0.00056 -0.00014 -0.00070 2.92977 D107 0.73348 0.00002 -0.00093 -0.00013 -0.00105 0.73243 D108 -1.29240 -0.00003 -0.00098 -0.00023 -0.00121 -1.29362 D109 0.56015 -0.00001 0.00054 -0.00019 0.00036 0.56051 D110 -1.42640 0.00001 0.00059 -0.00006 0.00053 -1.42587 D111 2.67030 0.00000 0.00038 0.00003 0.00041 2.67071 D112 2.60476 -0.00000 0.00050 -0.00016 0.00034 2.60511 D113 0.61821 0.00001 0.00055 -0.00003 0.00052 0.61873 D114 -1.56828 0.00000 0.00034 0.00006 0.00040 -1.56787 D115 -1.48428 0.00000 0.00054 -0.00014 0.00041 -1.48387 D116 2.81235 0.00002 0.00060 -0.00001 0.00058 2.81293 D117 0.62586 0.00001 0.00038 0.00009 0.00046 0.62633 D118 -2.73953 -0.00001 -0.00042 0.00016 -0.00026 -2.73978 D119 1.58799 -0.00000 -0.00031 0.00011 -0.00021 1.58778 D120 -0.60260 -0.00001 -0.00038 0.00008 -0.00029 -0.60289 D121 -0.20492 -0.00003 -0.00202 0.00006 -0.00196 -0.20688 D122 -2.34200 -0.00001 -0.00271 0.00004 -0.00268 -2.34468 D123 1.78548 -0.00002 -0.00233 -0.00000 -0.00234 1.78314 D124 1.93602 -0.00001 -0.00226 -0.00004 -0.00231 1.93372 D125 -0.20106 0.00002 -0.00295 -0.00007 -0.00302 -0.20408 D126 -2.35677 0.00001 -0.00258 -0.00010 -0.00268 -2.35945 D127 -2.30260 -0.00003 -0.00230 0.00005 -0.00225 -2.30485 D128 1.84350 -0.00001 -0.00299 0.00002 -0.00297 1.84053 D129 -0.31220 -0.00001 -0.00261 -0.00001 -0.00262 -0.31483 D130 0.35196 0.00002 -0.00061 0.00091 0.00031 0.35227 D131 -1.66705 0.00002 -0.00035 0.00094 0.00059 -1.66646 D132 2.52995 0.00001 -0.00030 0.00090 0.00060 2.53055 D133 1.82802 0.00001 -0.00104 0.00028 -0.00076 1.82726 D134 -0.28398 0.00001 -0.00109 0.00031 -0.00078 -0.28476 D135 -2.37110 0.00001 -0.00115 0.00013 -0.00102 -2.37213 D136 -2.44137 0.00001 -0.00102 0.00015 -0.00087 -2.44224 D137 1.72981 0.00000 -0.00107 0.00019 -0.00088 1.72893 D138 -0.35731 0.00000 -0.00113 0.00000 -0.00113 -0.35844 D139 -0.30171 0.00000 -0.00088 0.00011 -0.00078 -0.30248 D140 -2.41371 -0.00000 -0.00093 0.00014 -0.00079 -2.41450 D141 1.78235 0.00000 -0.00099 -0.00004 -0.00104 1.78132 D142 -0.60617 -0.00002 -0.00072 -0.00113 -0.00185 -0.60801 D143 -2.54704 -0.00002 -0.00064 -0.00111 -0.00176 -2.54880 D144 1.59674 -0.00002 -0.00064 -0.00117 -0.00180 1.59494 D145 2.72162 0.00006 0.00145 -0.00034 0.00111 2.72273 D146 0.65721 0.00004 0.00155 -0.00018 0.00137 0.65858 D147 -1.43432 0.00003 0.00145 -0.00023 0.00122 -1.43310 D148 -1.43240 0.00001 0.00159 -0.00032 0.00127 -1.43113 D149 2.78638 -0.00001 0.00170 -0.00017 0.00153 2.78790 D150 0.69485 -0.00002 0.00160 -0.00022 0.00138 0.69623 D151 0.71543 0.00004 0.00146 -0.00023 0.00122 0.71665 D152 -1.34898 0.00001 0.00156 -0.00008 0.00148 -1.34750 D153 2.84268 -0.00000 0.00146 -0.00013 0.00133 2.84401 D154 0.06866 -0.00001 0.00386 -0.00003 0.00383 0.07250 D155 -1.93507 0.00002 0.00374 -0.00010 0.00363 -1.93144 D156 2.21806 -0.00000 0.00378 -0.00011 0.00367 2.22173 D157 -1.01968 0.00000 -0.00469 -0.00102 -0.00572 -1.02540 D158 2.19624 0.00003 0.00017 -0.00055 -0.00039 2.19585 D159 1.07133 0.00002 -0.00475 -0.00102 -0.00577 1.06556 D160 -1.99593 0.00005 0.00011 -0.00055 -0.00044 -1.99637 D161 -3.13445 -0.00001 -0.00482 -0.00085 -0.00567 -3.14011 D162 0.08148 0.00002 0.00005 -0.00038 -0.00034 0.08114 D163 -0.13631 -0.00000 0.00124 -0.00031 0.00094 -0.13537 D164 -2.32400 -0.00005 0.00138 -0.00030 0.00108 -2.32292 D165 1.93406 -0.00000 0.00151 -0.00031 0.00120 1.93526 D166 0.67823 -0.00003 0.00101 0.00030 0.00132 0.67955 D167 -2.53887 -0.00007 0.00164 0.00005 0.00168 -2.53719 D168 2.69692 0.00000 0.00075 0.00016 0.00091 2.69783 D169 -0.52019 -0.00004 0.00138 -0.00010 0.00128 -0.51891 D170 -1.49465 -0.00001 0.00093 0.00017 0.00109 -1.49356 D171 1.57143 -0.00006 0.00155 -0.00009 0.00146 1.57289 D172 -0.88140 -0.00003 -0.00046 0.00023 -0.00023 -0.88162 D173 -3.03115 -0.00015 -0.00055 0.00039 -0.00017 -3.03132 D174 1.21286 -0.00006 -0.00049 0.00036 -0.00013 1.21273 D175 -3.00938 0.00001 -0.00168 -0.00002 -0.00168 -3.01106 D176 -0.35870 0.00004 0.00553 0.00128 0.00679 -0.35192 D177 0.15841 -0.00002 -0.00223 -0.00065 -0.00286 0.15556 D178 2.80909 0.00001 0.00498 0.00065 0.00561 2.81470 D179 -2.79862 -0.00004 -0.00589 -0.00047 -0.00635 -2.80497 D180 1.21016 -0.00000 -0.00584 -0.00052 -0.00636 1.20380 D181 -0.57914 -0.00008 -0.00574 -0.00053 -0.00628 -0.58542 D182 -0.44188 -0.00006 -0.00495 -0.00269 -0.00764 -0.44952 D183 -2.70590 -0.00021 -0.00504 -0.00261 -0.00766 -2.71356 D184 1.76199 0.00008 -0.00518 -0.00276 -0.00795 1.75404 D185 1.84738 -0.00007 0.00076 -0.00015 0.00061 1.84798 D186 -0.37381 0.00001 0.00110 -0.00018 0.00091 -0.37290 D187 -2.61684 -0.00018 0.00115 -0.00002 0.00113 -2.61570 D188 2.17247 -0.00004 -0.00216 -0.00085 -0.00302 2.16946 D189 -0.10295 -0.00014 -0.00241 -0.00078 -0.00318 -0.10613 D190 -2.31557 -0.00010 -0.00205 -0.00074 -0.00280 -2.31837 D191 -1.98703 0.00014 0.00399 0.00115 0.00514 -1.98189 D192 0.15627 0.00009 0.00407 0.00126 0.00532 0.16159 D193 2.38583 0.00033 0.00422 0.00126 0.00548 2.39131 D194 3.07060 -0.00002 -0.00530 -0.00084 -0.00614 3.06446 D195 -0.98259 0.00003 -0.00517 -0.00084 -0.00602 -0.98860 D196 1.24340 -0.00003 -0.00533 -0.00082 -0.00615 1.23725 Item Value Threshold Converged? Maximum Force 0.000421 0.002500 YES RMS Force 0.000056 0.001667 YES Maximum Displacement 0.014186 0.010000 NO RMS Displacement 0.003895 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H28N7O14P2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.382162 -4.104231 0.137682 2 6 0 1.856249 -3.383274 1.233236 3 6 0 0.181122 -3.742070 -0.445172 4 6 0 -0.069173 -1.958545 1.094866 5 6 0 4.929036 -1.491196 1.301492 6 6 0 2.957473 0.501109 -2.031902 7 6 0 -0.191774 3.612145 -0.970485 8 6 0 -4.920435 -1.052069 0.610983 9 6 0 1.137221 -2.275906 1.701285 10 6 0 3.920148 -1.175027 -1.151617 11 6 0 4.512526 -2.400914 -0.785575 12 6 0 3.914768 -0.184516 -0.164426 13 6 0 1.205564 3.635397 -0.389199 14 6 0 -3.847939 -1.460302 -0.378717 15 6 0 2.282841 4.052987 -1.399800 16 6 0 -4.082981 -2.776824 -1.160368 17 6 0 3.549115 3.428034 -0.767484 18 6 0 -2.667885 -3.461328 -1.131128 19 6 0 3.007534 2.156600 -0.077149 20 6 0 -1.792897 -2.299591 -0.617087 21 6 0 1.703922 -1.514878 2.885160 22 7 0 4.549183 -3.479400 -1.622867 23 7 0 1.266766 -0.237586 3.054970 24 7 0 5.005655 -2.536669 0.458418 25 7 0 4.399496 -0.283574 1.076896 26 7 0 3.312545 -0.726930 -2.313981 27 7 0 3.295033 0.906647 -0.749323 28 7 0 -0.527267 -2.699057 0.055471 29 8 0 2.346621 5.467314 -1.472822 30 8 0 -4.520090 -2.595506 -2.495934 31 8 0 4.032811 4.278621 0.247114 32 8 0 -2.271118 -3.970271 -2.370236 33 8 0 -1.052453 1.372881 1.720009 34 8 0 -5.617947 2.429168 1.449384 35 8 0 2.489438 -2.079460 3.629384 36 8 0 -1.579862 0.879887 -0.745660 37 8 0 -5.014071 1.512201 -0.944888 38 8 0 1.581584 2.315786 0.013228 39 8 0 -2.610190 -1.663393 0.326118 40 8 0 -1.183814 3.346876 0.055327 41 8 0 -4.559373 0.181662 1.270563 42 8 0 -3.221200 2.260597 0.841089 43 15 0 -1.724621 1.874408 0.334617 44 15 0 -4.669319 1.576330 0.487574 45 1 0 1.942548 -4.934941 -0.273985 46 1 0 2.787386 -3.645764 1.723412 47 1 0 -0.246362 -4.242703 -1.306808 48 1 0 -0.708871 -1.142780 1.404768 49 1 0 5.340608 -1.657155 2.293271 50 1 0 2.436448 1.161450 -2.712340 51 1 0 -0.440024 4.599413 -1.365952 52 1 0 -0.278257 2.859938 -1.759452 53 1 0 -5.017128 -1.785128 1.414248 54 1 0 -5.877733 -0.948651 0.091760 55 1 0 1.240932 4.324165 0.465472 56 1 0 -3.700301 -0.640875 -1.096961 57 1 0 2.075345 3.610423 -2.384416 58 1 0 -4.823786 -3.422064 -0.680626 59 1 0 4.329847 3.188762 -1.503250 60 1 0 -2.661454 -4.257742 -0.375635 61 1 0 3.450422 2.071287 0.918281 62 1 0 -1.513390 -1.615008 -1.429703 63 1 0 5.219020 -4.198191 -1.377595 64 1 0 4.439247 -3.295060 -2.611865 65 1 0 1.745785 0.286242 3.777569 66 1 0 0.847437 0.302932 2.307001 67 1 0 2.731117 5.727834 -2.324622 68 1 0 -4.301174 -1.698903 -2.800684 69 1 0 3.858461 5.191096 -0.050726 70 1 0 -2.969442 -3.713085 -3.008039 71 1 0 -1.382711 1.852345 2.500452 72 1 0 -6.087000 3.132581 0.967503 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0880599 0.0601799 0.0438538 724 basis functions, 1392 primitive gaussians, 724 cartesian basis functions 172 alpha electrons 172 beta electrons nuclear repulsion energy 6711.8423534316 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -2936.12148983 A.U. after 8 cycles Convg = 0.9242D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000517494 RMS 0.000067303 Step number 65 out of a maximum of 413 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.47D+00 RLast= 3.25D-02 DXMaxT set to 6.17D-01 Eigenvalues --- 0.00102 0.00171 0.00321 0.00374 0.00392 Eigenvalues --- 0.00425 0.00501 0.00713 0.00749 0.00835 Eigenvalues --- 0.01084 0.01248 0.01333 0.01398 0.01475 Eigenvalues --- 0.01684 0.01893 0.01908 0.01980 0.02039 Eigenvalues --- 0.02057 0.02101 0.02124 0.02162 0.02218 Eigenvalues --- 0.02245 0.02315 0.02335 0.02389 0.02548 Eigenvalues --- 0.02627 0.02791 0.02832 0.02895 0.03095 Eigenvalues --- 0.03148 0.03227 0.03316 0.03432 0.03638 Eigenvalues --- 0.03775 0.03812 0.03968 0.04166 0.04276 Eigenvalues --- 0.04446 0.04550 0.04799 0.04940 0.05000 Eigenvalues --- 0.05177 0.05371 0.05422 0.05533 0.05586 Eigenvalues --- 0.05762 0.05795 0.05875 0.05953 0.06045 Eigenvalues --- 0.06183 0.06283 0.06424 0.06823 0.07033 Eigenvalues --- 0.07175 0.07943 0.08236 0.08493 0.08656 Eigenvalues --- 0.08944 0.09176 0.10168 0.11158 0.11693 Eigenvalues --- 0.11966 0.12130 0.13491 0.13967 0.14106 Eigenvalues --- 0.14179 0.14545 0.14701 0.15058 0.15508 Eigenvalues --- 0.15692 0.15910 0.15965 0.15978 0.15991 Eigenvalues --- 0.16009 0.16019 0.16038 0.16048 0.16059 Eigenvalues --- 0.16117 0.16182 0.16255 0.16318 0.16994 Eigenvalues --- 0.17168 0.17458 0.18276 0.18798 0.19149 Eigenvalues --- 0.19278 0.19662 0.19743 0.20306 0.20843 Eigenvalues --- 0.21131 0.22072 0.22337 0.23065 0.23226 Eigenvalues --- 0.23575 0.23726 0.23775 0.24052 0.24397 Eigenvalues --- 0.24869 0.24894 0.25074 0.25178 0.25246 Eigenvalues --- 0.25498 0.25796 0.26084 0.26276 0.27745 Eigenvalues --- 0.27806 0.28146 0.28842 0.29010 0.30538 Eigenvalues --- 0.31615 0.33710 0.33895 0.33996 0.34114 Eigenvalues --- 0.34187 0.34213 0.34233 0.34235 0.34280 Eigenvalues --- 0.34340 0.34414 0.34874 0.35418 0.35938 Eigenvalues --- 0.37207 0.38266 0.38817 0.39241 0.39596 Eigenvalues --- 0.40110 0.40322 0.40804 0.41163 0.41473 Eigenvalues --- 0.41640 0.43284 0.43607 0.43745 0.43772 Eigenvalues --- 0.43946 0.44024 0.44232 0.44573 0.44782 Eigenvalues --- 0.45015 0.45833 0.47796 0.49159 0.49479 Eigenvalues --- 0.50455 0.50980 0.51135 0.51195 0.51340 Eigenvalues --- 0.51633 0.52024 0.52736 0.53349 0.53610 Eigenvalues --- 0.54804 0.55833 0.56787 0.57344 0.60830 Eigenvalues --- 0.61014 0.61292 0.62193 0.63261 0.65607 Eigenvalues --- 0.65831 0.72291 0.76858 0.78463 0.79412 Eigenvalues --- 0.84364 0.93839 0.94922 0.98717 0.99109 Eigenvalues --- 0.99623 1.00600 1.45534 1.89108 7.78076 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.388 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.44806 -0.03748 -0.74586 0.18381 0.24186 DIIS coeff's: -0.08320 0.02169 -0.04548 0.01063 0.08336 DIIS coeff's: -0.07352 -0.07761 0.06486 0.04511 -0.00632 DIIS coeff's: -0.00009 -0.02233 0.01815 -0.02539 0.01201 DIIS coeff's: 0.00450 -0.01596 0.00419 -0.00499 Cosine: 0.803 > 0.500 Length: 1.598 GDIIS step was calculated using 24 of the last 32 vectors. Iteration 1 RMS(Cart)= 0.00529565 RMS(Int)= 0.00000619 Iteration 2 RMS(Cart)= 0.00001308 RMS(Int)= 0.00000248 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000248 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63532 -0.00002 0.00004 -0.00007 -0.00003 2.63530 R2 2.61396 -0.00001 0.00000 -0.00002 -0.00002 2.61394 R3 2.04718 0.00000 -0.00001 0.00002 0.00000 2.04718 R4 2.64719 0.00001 -0.00000 0.00004 0.00004 2.64723 R5 2.04945 0.00001 0.00004 -0.00002 0.00002 2.04947 R6 2.56358 -0.00002 0.00008 -0.00006 0.00001 2.56360 R7 2.04911 -0.00000 0.00002 -0.00001 0.00001 2.04912 R8 2.62110 0.00001 0.00002 -0.00000 0.00002 2.62112 R9 2.56234 0.00003 -0.00006 0.00008 0.00002 2.56236 R10 2.04468 0.00002 0.00001 0.00004 0.00005 2.04473 R11 2.54213 -0.00001 0.00011 -0.00005 0.00007 2.54219 R12 2.52772 -0.00001 -0.00003 -0.00001 -0.00005 2.52767 R13 2.05325 -0.00001 -0.00006 0.00003 -0.00003 2.05322 R14 2.47383 0.00002 -0.00002 0.00005 0.00002 2.47385 R15 2.62081 -0.00002 -0.00006 0.00001 -0.00005 2.62076 R16 2.04450 -0.00000 0.00001 -0.00000 0.00000 2.04450 R17 2.86029 0.00002 -0.00011 0.00007 -0.00005 2.86024 R18 2.74290 0.00014 -0.00015 0.00014 -0.00001 2.74290 R19 2.06380 0.00000 0.00003 -0.00001 0.00002 2.06382 R20 2.06643 -0.00001 0.00002 -0.00000 0.00002 2.06646 R21 2.86367 -0.00005 0.00004 0.00000 0.00004 2.86372 R22 2.73031 0.00006 0.00018 0.00007 0.00025 2.73056 R23 2.06314 -0.00000 -0.00002 -0.00000 -0.00003 2.06312 R24 2.06725 -0.00001 -0.00003 -0.00000 -0.00003 2.06722 R25 2.86708 -0.00001 -0.00001 0.00002 0.00001 2.86709 R26 2.66424 -0.00001 -0.00001 0.00002 0.00001 2.66426 R27 2.64270 0.00002 -0.00004 0.00002 -0.00002 2.64268 R28 2.61921 -0.00003 -0.00002 -0.00002 -0.00004 2.61917 R29 2.58107 0.00001 -0.00005 0.00001 -0.00005 2.58103 R30 2.54175 -0.00000 0.00006 0.00003 0.00009 2.54184 R31 2.52521 -0.00002 0.00004 -0.00006 -0.00002 2.52519 R32 2.61631 -0.00001 0.00010 -0.00005 0.00005 2.61636 R33 2.90073 -0.00001 -0.00003 0.00000 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0.00007 0.00038 1.58816 D120 -0.60289 -0.00001 0.00021 0.00005 0.00027 -0.60263 D121 -0.20688 0.00000 -0.00163 -0.00001 -0.00164 -0.20852 D122 -2.34468 -0.00000 -0.00209 -0.00006 -0.00214 -2.34682 D123 1.78314 -0.00002 -0.00188 -0.00016 -0.00204 1.78111 D124 1.93372 0.00003 -0.00172 0.00007 -0.00165 1.93206 D125 -0.20408 0.00003 -0.00218 0.00002 -0.00216 -0.20624 D126 -2.35945 0.00001 -0.00197 -0.00008 -0.00205 -2.36150 D127 -2.30485 0.00001 -0.00184 -0.00007 -0.00192 -2.30677 D128 1.84053 0.00000 -0.00230 -0.00012 -0.00242 1.83811 D129 -0.31483 -0.00001 -0.00209 -0.00022 -0.00232 -0.31714 D130 0.35227 0.00002 0.00052 0.00060 0.00112 0.35339 D131 -1.66646 0.00000 0.00054 0.00049 0.00103 -1.66543 D132 2.53055 0.00001 0.00067 0.00040 0.00107 2.53161 D133 1.82726 0.00005 -0.00071 0.00010 -0.00061 1.82665 D134 -0.28476 0.00001 -0.00080 -0.00001 -0.00081 -0.28557 D135 -2.37213 0.00000 -0.00089 0.00010 -0.00080 -2.37292 D136 -2.44224 0.00004 -0.00086 0.00000 -0.00086 -2.44310 D137 1.72893 -0.00001 -0.00096 -0.00010 -0.00106 1.72787 D138 -0.35844 -0.00001 -0.00105 0.00000 -0.00105 -0.35949 D139 -0.30248 0.00003 -0.00073 -0.00001 -0.00074 -0.30323 D140 -2.41450 -0.00001 -0.00083 -0.00012 -0.00094 -2.41545 D141 1.78132 -0.00001 -0.00092 -0.00001 -0.00093 1.78039 D142 -0.60801 0.00000 -0.00258 -0.00023 -0.00282 -0.61083 D143 -2.54880 -0.00002 -0.00241 -0.00014 -0.00255 -2.55135 D144 1.59494 -0.00000 -0.00256 -0.00015 -0.00271 1.59223 D145 2.72273 -0.00006 0.00073 -0.00003 0.00070 2.72343 D146 0.65858 -0.00001 0.00098 -0.00005 0.00093 0.65951 D147 -1.43310 -0.00003 0.00078 -0.00000 0.00078 -1.43232 D148 -1.43113 -0.00004 0.00085 0.00004 0.00089 -1.43024 D149 2.78790 0.00001 0.00110 0.00002 0.00112 2.78902 D150 0.69623 -0.00001 0.00090 0.00007 0.00097 0.69719 D151 0.71665 -0.00003 0.00082 0.00001 0.00083 0.71748 D152 -1.34750 0.00002 0.00108 -0.00001 0.00107 -1.34644 D153 2.84401 0.00000 0.00088 0.00004 0.00091 2.84492 D154 0.07250 0.00001 0.00258 -0.00012 0.00246 0.07496 D155 -1.93144 -0.00002 0.00244 -0.00021 0.00224 -1.92921 D156 2.22173 -0.00000 0.00247 -0.00006 0.00241 2.22414 D157 -1.02540 -0.00002 -0.00056 -0.00035 -0.00090 -1.02630 D158 2.19585 -0.00007 0.00278 -0.00055 0.00223 2.19808 D159 1.06556 -0.00003 -0.00058 -0.00023 -0.00081 1.06475 D160 -1.99637 -0.00007 0.00275 -0.00043 0.00232 -1.99405 D161 -3.14011 0.00003 -0.00055 -0.00030 -0.00085 -3.14096 D162 0.08114 -0.00002 0.00278 -0.00050 0.00228 0.08343 D163 -0.13537 -0.00002 0.00068 -0.00009 0.00059 -0.13478 D164 -2.32292 0.00010 0.00075 -0.00023 0.00052 -2.32240 D165 1.93526 0.00000 0.00084 -0.00021 0.00064 1.93589 D166 0.67955 -0.00002 0.00012 0.00019 0.00031 0.67986 D167 -2.53719 -0.00001 0.00027 0.00014 0.00042 -2.53677 D168 2.69783 -0.00005 -0.00024 0.00021 -0.00003 2.69780 D169 -0.51891 -0.00004 -0.00008 0.00016 0.00008 -0.51883 D170 -1.49356 -0.00003 -0.00008 0.00016 0.00008 -1.49348 D171 1.57289 -0.00001 0.00008 0.00011 0.00019 1.57308 D172 -0.88162 0.00003 0.00013 0.00010 0.00024 -0.88139 D173 -3.03132 0.00006 0.00053 0.00008 0.00062 -3.03070 D174 1.21273 0.00002 0.00043 0.00010 0.00053 1.21326 D175 -3.01106 0.00002 0.00027 -0.00011 0.00015 -3.01091 D176 -0.35192 -0.00002 0.00180 0.00052 0.00233 -0.34959 D177 0.15556 0.00001 0.00011 -0.00016 -0.00005 0.15550 D178 2.81470 -0.00002 0.00165 0.00048 0.00212 2.81683 D179 -2.80497 -0.00003 0.00282 -0.00081 0.00201 -2.80296 D180 1.20380 -0.00018 0.00237 -0.00078 0.00158 1.20538 D181 -0.58542 0.00012 0.00309 -0.00070 0.00240 -0.58302 D182 -0.44952 -0.00003 -0.00724 -0.00241 -0.00965 -0.45917 D183 -2.71356 0.00001 -0.00727 -0.00243 -0.00970 -2.72325 D184 1.75404 -0.00014 -0.00732 -0.00248 -0.00980 1.74424 D185 1.84798 0.00006 -0.00615 -0.00010 -0.00625 1.84173 D186 -0.37290 0.00001 -0.00643 -0.00001 -0.00644 -0.37934 D187 -2.61570 0.00005 -0.00658 -0.00010 -0.00668 -2.62239 D188 2.16946 -0.00004 0.00139 -0.00068 0.00071 2.17017 D189 -0.10613 0.00008 0.00119 -0.00063 0.00056 -0.10557 D190 -2.31837 -0.00011 0.00147 -0.00060 0.00086 -2.31751 D191 -1.98189 0.00011 0.00075 0.00098 0.00173 -1.98015 D192 0.16159 0.00020 0.00053 0.00098 0.00152 0.16311 D193 2.39131 0.00021 0.00047 0.00102 0.00149 2.39280 D194 3.06446 0.00022 0.00108 -0.00051 0.00057 3.06503 D195 -0.98860 0.00014 0.00148 -0.00047 0.00102 -0.98759 D196 1.23725 0.00043 0.00150 -0.00030 0.00120 1.23845 Item Value Threshold Converged? Maximum Force 0.000517 0.002500 YES RMS Force 0.000067 0.001667 YES Maximum Displacement 0.021580 0.010000 NO RMS Displacement 0.005299 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H28N7O14P2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.374168 -4.108599 0.142291 2 6 0 1.850070 -3.386462 1.236265 3 6 0 0.173613 -3.745263 -0.440804 4 6 0 -0.072427 -1.957987 1.095598 5 6 0 4.921983 -1.501505 1.300751 6 6 0 2.965673 0.502578 -2.034570 7 6 0 -0.184430 3.612814 -0.973377 8 6 0 -4.922590 -1.045310 0.612671 9 6 0 1.133526 -2.276595 1.702260 10 6 0 3.921797 -1.177690 -1.154987 11 6 0 4.509891 -2.405841 -0.789601 12 6 0 3.915660 -0.189301 -0.165690 13 6 0 1.211178 3.633415 -0.387918 14 6 0 -3.851215 -1.455861 -0.377320 15 6 0 2.291629 4.052881 -1.394324 16 6 0 -4.088430 -2.773054 -1.157182 17 6 0 3.555585 3.425875 -0.759565 18 6 0 -2.674959 -3.460578 -1.125799 19 6 0 3.011445 2.152647 -0.074852 20 6 0 -1.797477 -2.299167 -0.615107 21 6 0 1.702252 -1.514393 2.884415 22 7 0 4.546347 -3.482781 -1.628847 23 7 0 1.269500 -0.235316 3.050671 24 7 0 4.998537 -2.545494 0.455779 25 7 0 4.396235 -0.292111 1.076928 26 7 0 3.318876 -0.725648 -2.318238 27 7 0 3.300335 0.904619 -0.750163 28 7 0 -0.532415 -2.699706 0.057886 29 8 0 2.356253 5.467285 -1.464128 30 8 0 -4.524157 -2.592709 -2.493350 31 8 0 4.035556 4.273185 0.259619 32 8 0 -2.279524 -3.974630 -2.363183 33 8 0 -1.049118 1.371415 1.710782 34 8 0 -5.613617 2.436969 1.449606 35 8 0 2.485633 -2.079829 3.630324 36 8 0 -1.581341 0.882685 -0.754644 37 8 0 -5.014671 1.517273 -0.945211 38 8 0 1.585367 2.312381 0.012116 39 8 0 -2.613167 -1.659301 0.326979 40 8 0 -1.180680 3.348286 0.048535 41 8 0 -4.559063 0.188451 1.271126 42 8 0 -3.217492 2.264819 0.836880 43 15 0 -1.722751 1.876178 0.326953 44 15 0 -4.667831 1.582200 0.486668 45 1 0 1.932757 -4.941198 -0.268004 46 1 0 2.781014 -3.649653 1.726450 47 1 0 -0.255260 -4.246858 -1.301199 48 1 0 -0.710260 -1.140179 1.404048 49 1 0 5.329704 -1.670642 2.293565 50 1 0 2.448471 1.165578 -2.715341 51 1 0 -0.429813 4.600936 -1.368525 52 1 0 -0.269709 2.861735 -1.763566 53 1 0 -5.020031 -1.777522 1.416599 54 1 0 -5.879961 -0.940572 0.093884 55 1 0 1.244648 4.319865 0.468664 56 1 0 -3.703301 -0.637389 -1.096588 57 1 0 2.086800 3.612518 -2.380509 58 1 0 -4.831147 -3.416001 -0.677342 59 1 0 4.338886 3.188869 -1.493321 60 1 0 -2.670215 -4.254486 -0.367675 61 1 0 3.451507 2.063841 0.921523 62 1 0 -1.516901 -1.616992 -1.429384 63 1 0 5.214027 -4.203488 -1.383307 64 1 0 4.439204 -3.296347 -2.617763 65 1 0 1.749880 0.289021 3.771968 66 1 0 0.850593 0.304134 2.301676 67 1 0 2.743123 5.729458 -2.314343 68 1 0 -4.302196 -1.697336 -2.799520 69 1 0 3.864593 5.186670 -0.036996 70 1 0 -2.976257 -3.716078 -3.002194 71 1 0 -1.378796 1.849388 2.492380 72 1 0 -6.076038 3.146241 0.969876 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0880397 0.0601747 0.0438334 724 basis functions, 1392 primitive gaussians, 724 cartesian basis functions 172 alpha electrons 172 beta electrons nuclear repulsion energy 6711.3187973659 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2936.12149086 A.U. after 10 cycles Convg = 0.5069D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000247720 RMS 0.000039657 Step number 66 out of a maximum of 413 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.22D+00 RLast= 2.68D-02 DXMaxT set to 6.17D-01 Eigenvalues --- 0.00111 0.00167 0.00321 0.00339 0.00382 Eigenvalues --- 0.00430 0.00494 0.00712 0.00753 0.00837 Eigenvalues --- 0.01069 0.01182 0.01337 0.01400 0.01479 Eigenvalues --- 0.01681 0.01835 0.01912 0.01981 0.02035 Eigenvalues --- 0.02041 0.02104 0.02109 0.02163 0.02216 Eigenvalues --- 0.02251 0.02317 0.02337 0.02353 0.02533 Eigenvalues --- 0.02626 0.02751 0.02839 0.02947 0.03102 Eigenvalues --- 0.03161 0.03217 0.03333 0.03466 0.03626 Eigenvalues --- 0.03764 0.03835 0.04009 0.04135 0.04265 Eigenvalues --- 0.04510 0.04528 0.04809 0.04850 0.05004 Eigenvalues --- 0.05141 0.05326 0.05426 0.05539 0.05586 Eigenvalues --- 0.05754 0.05805 0.05876 0.05966 0.06039 Eigenvalues --- 0.06175 0.06290 0.06401 0.06739 0.07039 Eigenvalues --- 0.07086 0.07946 0.08235 0.08497 0.08694 Eigenvalues --- 0.08805 0.09132 0.10097 0.10706 0.11684 Eigenvalues --- 0.11968 0.12150 0.13500 0.14003 0.14086 Eigenvalues --- 0.14159 0.14481 0.14691 0.14966 0.15390 Eigenvalues --- 0.15691 0.15912 0.15965 0.15978 0.15993 Eigenvalues --- 0.16004 0.16019 0.16033 0.16048 0.16055 Eigenvalues --- 0.16104 0.16180 0.16263 0.16316 0.16994 Eigenvalues --- 0.17247 0.17555 0.18174 0.18793 0.19153 Eigenvalues --- 0.19246 0.19625 0.19772 0.20337 0.20852 Eigenvalues --- 0.21185 0.22001 0.22126 0.22877 0.23139 Eigenvalues --- 0.23566 0.23688 0.23752 0.24067 0.24260 Eigenvalues --- 0.24863 0.24896 0.25077 0.25173 0.25255 Eigenvalues --- 0.25505 0.25755 0.25968 0.26291 0.27648 Eigenvalues --- 0.27803 0.28125 0.28785 0.29201 0.30324 Eigenvalues --- 0.31354 0.33730 0.33889 0.33997 0.34113 Eigenvalues --- 0.34186 0.34209 0.34228 0.34234 0.34273 Eigenvalues --- 0.34340 0.34412 0.34883 0.35466 0.35945 Eigenvalues --- 0.37105 0.38353 0.38574 0.39186 0.39817 Eigenvalues --- 0.40213 0.40280 0.40797 0.41110 0.41476 Eigenvalues --- 0.41617 0.43266 0.43618 0.43715 0.43770 Eigenvalues --- 0.43965 0.44047 0.44255 0.44571 0.44790 Eigenvalues --- 0.45039 0.45760 0.47642 0.49174 0.49446 Eigenvalues --- 0.50451 0.50945 0.51170 0.51192 0.51341 Eigenvalues --- 0.51628 0.52011 0.52749 0.53532 0.53788 Eigenvalues --- 0.54463 0.55692 0.56191 0.57310 0.60692 Eigenvalues --- 0.60992 0.61289 0.61732 0.63342 0.65625 Eigenvalues --- 0.66055 0.73101 0.76860 0.78326 0.79538 Eigenvalues --- 0.84480 0.93809 0.94813 0.98319 0.98884 Eigenvalues --- 0.99591 1.00904 1.40047 1.88180 7.73599 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.311 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.29141 0.22785 -0.85001 0.13207 0.27798 DIIS coeff's: 0.08576 -0.19410 0.03010 -0.02277 0.03474 DIIS coeff's: 0.01633 -0.00858 -0.06863 0.07291 -0.02885 DIIS coeff's: -0.00114 -0.01056 0.00550 0.01686 -0.00077 DIIS coeff's: -0.00573 -0.00291 0.00442 0.00205 -0.00393 Cosine: 0.883 > 0.500 Length: 1.291 GDIIS step was calculated using 25 of the last 33 vectors. Iteration 1 RMS(Cart)= 0.00242431 RMS(Int)= 0.00000195 Iteration 2 RMS(Cart)= 0.00000249 RMS(Int)= 0.00000137 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000137 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63530 -0.00001 -0.00004 0.00000 -0.00004 2.63526 R2 2.61394 0.00001 0.00001 -0.00001 0.00001 2.61395 R3 2.04718 0.00001 -0.00001 0.00000 -0.00000 2.04718 R4 2.64723 0.00001 0.00006 -0.00003 0.00002 2.64725 R5 2.04947 -0.00001 0.00003 -0.00003 0.00000 2.04947 R6 2.56360 -0.00002 0.00002 -0.00005 -0.00003 2.56357 R7 2.04912 -0.00001 -0.00000 -0.00001 -0.00001 2.04911 R8 2.62112 -0.00002 0.00000 -0.00001 -0.00000 2.62112 R9 2.56236 0.00000 0.00003 0.00001 0.00004 2.56241 R10 2.04473 0.00002 0.00001 0.00000 0.00001 2.04475 R11 2.54219 -0.00004 0.00003 -0.00003 -0.00000 2.54219 R12 2.52767 0.00001 -0.00002 0.00001 -0.00001 2.52767 R13 2.05322 0.00000 -0.00003 0.00002 -0.00001 2.05321 R14 2.47385 0.00000 0.00004 0.00001 0.00005 2.47390 R15 2.62076 0.00001 -0.00009 0.00002 -0.00007 2.62068 R16 2.04450 -0.00001 -0.00002 0.00000 -0.00002 2.04448 R17 2.86024 0.00001 -0.00010 -0.00000 -0.00011 2.86014 R18 2.74290 0.00012 0.00013 0.00006 0.00019 2.74309 R19 2.06382 0.00000 0.00001 -0.00002 -0.00001 2.06381 R20 2.06646 -0.00001 -0.00000 -0.00000 -0.00000 2.06645 R21 2.86372 -0.00002 0.00002 0.00002 0.00004 2.86376 R22 2.73056 0.00003 0.00018 0.00006 0.00024 2.73080 R23 2.06312 0.00000 -0.00002 0.00000 -0.00002 2.06310 R24 2.06722 -0.00000 -0.00002 -0.00001 -0.00003 2.06719 R25 2.86709 -0.00002 -0.00003 0.00002 -0.00001 2.86708 R26 2.66426 0.00000 -0.00001 0.00001 0.00001 2.66426 R27 2.64268 -0.00000 0.00002 0.00001 0.00004 2.64272 R28 2.61917 -0.00001 -0.00005 0.00001 -0.00003 2.61914 R29 2.58103 -0.00002 0.00007 0.00001 0.00008 2.58111 R30 2.54184 -0.00000 0.00001 0.00000 0.00001 2.54185 R31 2.52519 0.00000 -0.00005 0.00001 -0.00004 2.52515 R32 2.61636 -0.00002 0.00003 -0.00002 0.00002 2.61638 R33 2.90070 -0.00000 -0.00006 0.00003 -0.00002 2.90068 R34 2.70249 0.00008 0.00026 0.00001 0.00026 2.70275 R35 2.07532 -0.00000 -0.00003 -0.00001 -0.00005 2.07527 R36 2.92722 0.00002 -0.00002 0.00002 0.00000 2.92722 R37 2.71897 -0.00002 0.00000 -0.00001 -0.00001 2.71896 R38 2.07794 0.00001 0.00003 -0.00000 0.00002 2.07797 R39 2.92367 -0.00007 -0.00006 -0.00006 -0.00013 2.92354 R40 2.67887 0.00001 -0.00009 0.00004 -0.00005 2.67882 R41 2.07736 -0.00000 0.00003 0.00000 0.00003 2.07738 R42 2.97088 -0.00003 -0.00008 -0.00004 -0.00012 2.97076 R43 2.67763 -0.00002 -0.00000 -0.00000 -0.00001 2.67763 R44 2.06599 -0.00001 -0.00001 -0.00002 -0.00003 2.06596 R45 2.91902 -0.00002 -0.00008 0.00002 -0.00007 2.91895 R46 2.66381 0.00003 0.00011 0.00003 0.00014 2.66395 R47 2.07709 -0.00001 -0.00001 -0.00001 -0.00002 2.07707 R48 2.91512 -0.00001 0.00016 -0.00009 0.00007 2.91519 R49 2.64003 -0.00002 -0.00001 -0.00004 -0.00006 2.63998 R50 2.07445 0.00001 0.00003 -0.00000 0.00003 2.07448 R51 2.73657 -0.00003 0.00013 -0.00003 0.00010 2.73666 R52 2.71673 0.00007 -0.00012 0.00002 -0.00009 2.71663 R53 2.06517 -0.00000 0.00002 -0.00001 0.00001 2.06518 R54 2.81165 -0.00004 -0.00001 -0.00004 -0.00004 2.81161 R55 2.64717 0.00000 -0.00005 0.00007 0.00001 2.64719 R56 2.07623 -0.00001 0.00003 -0.00002 0.00000 2.07624 R57 2.57097 0.00010 -0.00011 -0.00003 -0.00015 2.57082 R58 2.30654 -0.00003 0.00005 -0.00000 0.00005 2.30658 R59 1.91367 -0.00001 0.00002 0.00001 0.00002 1.91369 R60 1.91245 -0.00001 0.00000 0.00001 0.00001 1.91246 R61 1.91410 -0.00001 -0.00003 -0.00002 -0.00005 1.91405 R62 1.91552 0.00001 0.00002 -0.00002 -0.00000 1.91552 R63 1.83339 -0.00000 0.00001 0.00000 0.00001 1.83340 R64 1.83673 -0.00000 0.00001 0.00001 0.00002 1.83675 R65 1.84349 -0.00000 -0.00003 0.00000 -0.00003 1.84346 R66 1.85214 -0.00002 0.00001 -0.00003 -0.00001 1.85213 R67 3.06086 0.00012 0.00017 0.00012 0.00029 3.06115 R68 1.83998 -0.00001 -0.00005 0.00002 -0.00002 1.83995 R69 3.01907 -0.00011 0.00004 -0.00006 -0.00003 3.01904 R70 1.83901 -0.00001 0.00001 -0.00000 0.00001 1.83901 R71 2.78815 -0.00001 -0.00009 0.00002 -0.00007 2.78807 R72 2.78681 0.00003 0.00000 -0.00002 -0.00001 2.78680 R73 3.01081 0.00013 -0.00004 0.00007 0.00002 3.01084 R74 3.02931 -0.00007 -0.00016 -0.00011 -0.00027 3.02903 R75 3.07353 0.00007 0.00024 -0.00005 0.00019 3.07372 R76 3.10059 -0.00003 0.00051 0.00009 0.00060 3.10119 A1 2.08387 0.00000 0.00001 -0.00001 -0.00000 2.08387 A2 2.11663 -0.00001 -0.00001 -0.00001 -0.00001 2.11662 A3 2.08260 0.00001 -0.00000 0.00001 0.00001 2.08261 A4 2.09055 0.00001 0.00005 -0.00001 0.00004 2.09059 A5 2.11979 -0.00001 0.00006 -0.00006 0.00000 2.11979 A6 2.07257 0.00000 -0.00011 0.00007 -0.00004 2.07253 A7 2.09346 -0.00001 -0.00001 0.00001 -0.00000 2.09346 A8 2.16067 -0.00000 -0.00002 -0.00000 -0.00002 2.16065 A9 2.02902 0.00001 0.00003 -0.00001 0.00003 2.02905 A10 2.09905 0.00000 0.00005 -0.00003 0.00002 2.09907 A11 2.16693 -0.00001 -0.00000 0.00002 0.00002 2.16695 A12 2.01709 0.00001 -0.00004 0.00001 -0.00003 2.01706 A13 2.23818 0.00000 -0.00004 0.00000 -0.00004 2.23814 A14 2.01726 0.00000 -0.00000 0.00004 0.00003 2.01729 A15 2.02767 -0.00001 0.00004 -0.00004 0.00001 2.02768 A16 1.99058 -0.00001 0.00000 -0.00002 -0.00002 1.99056 A17 2.17436 0.00000 -0.00007 0.00002 -0.00006 2.17430 A18 2.11819 0.00001 0.00007 0.00000 0.00007 2.11826 A19 1.94231 0.00017 0.00001 0.00015 0.00016 1.94247 A20 1.91220 -0.00010 0.00002 -0.00007 -0.00005 1.91215 A21 1.93988 0.00002 0.00005 0.00001 0.00005 1.93994 A22 1.83943 -0.00008 -0.00005 -0.00002 -0.00008 1.83935 A23 1.90715 -0.00004 0.00001 -0.00006 -0.00005 1.90710 A24 1.92033 0.00002 -0.00004 -0.00000 -0.00005 1.92029 A25 1.92959 0.00014 -0.00021 0.00001 -0.00020 1.92939 A26 1.94170 -0.00005 0.00018 -0.00006 0.00012 1.94182 A27 1.91225 -0.00002 -0.00000 0.00005 0.00005 1.91230 A28 1.83335 -0.00006 -0.00002 -0.00003 -0.00005 1.83330 A29 1.93322 -0.00003 -0.00003 0.00005 0.00002 1.93323 A30 1.91274 0.00001 0.00009 -0.00003 0.00007 1.91281 A31 2.07284 -0.00001 -0.00007 0.00002 -0.00004 2.07280 A32 2.05497 0.00002 -0.00005 -0.00006 -0.00011 2.05486 A33 2.15473 -0.00001 0.00011 0.00004 0.00014 2.15487 A34 2.01992 -0.00000 -0.00005 -0.00002 -0.00007 2.01984 A35 2.32276 0.00001 0.00006 0.00003 0.00009 2.32285 A36 1.94047 -0.00000 -0.00001 -0.00001 -0.00002 1.94045 A37 2.13975 -0.00001 0.00005 -0.00001 0.00004 2.13979 A38 2.07366 0.00000 0.00005 -0.00001 0.00004 2.07369 A39 2.06844 0.00001 -0.00009 0.00001 -0.00008 2.06836 A40 2.21666 -0.00000 0.00002 0.00002 0.00004 2.21670 A41 1.83562 0.00001 -0.00002 0.00001 -0.00001 1.83561 A42 2.23088 -0.00000 0.00001 -0.00003 -0.00003 2.23086 A43 1.98137 -0.00009 0.00018 -0.00023 -0.00005 1.98132 A44 1.91440 0.00010 -0.00007 0.00007 -0.00000 1.91440 A45 1.91592 -0.00001 0.00004 0.00010 0.00015 1.91606 A46 1.82519 -0.00001 -0.00009 -0.00003 -0.00012 1.82507 A47 1.89560 0.00002 0.00004 0.00005 0.00009 1.89569 A48 1.92969 -0.00001 -0.00012 0.00003 -0.00008 1.92961 A49 2.03868 -0.00007 0.00009 -0.00004 0.00006 2.03874 A50 1.90378 -0.00000 -0.00012 0.00001 -0.00011 1.90367 A51 1.89734 0.00004 -0.00013 0.00002 -0.00011 1.89723 A52 1.83173 0.00002 0.00005 -0.00001 0.00004 1.83177 A53 1.90098 0.00002 0.00003 -0.00001 0.00002 1.90100 A54 1.88566 -0.00001 0.00008 0.00003 0.00011 1.88577 A55 1.76736 0.00002 -0.00006 0.00005 -0.00001 1.76735 A56 1.91455 -0.00001 0.00003 0.00000 0.00004 1.91459 A57 1.92577 -0.00001 -0.00012 0.00000 -0.00012 1.92565 A58 1.96851 -0.00003 0.00011 -0.00004 0.00008 1.96859 A59 1.93686 0.00002 0.00002 -0.00005 -0.00003 1.93683 A60 1.94336 0.00001 0.00000 0.00003 0.00003 1.94339 A61 1.79685 -0.00002 0.00002 0.00002 0.00004 1.79689 A62 1.99722 0.00002 -0.00003 0.00002 -0.00001 1.99721 A63 1.96400 0.00001 0.00003 0.00006 0.00009 1.96409 A64 1.92940 0.00003 0.00011 0.00002 0.00013 1.92953 A65 1.92287 0.00000 0.00001 0.00002 0.00003 1.92290 A66 1.85441 -0.00003 -0.00013 -0.00013 -0.00027 1.85414 A67 1.80095 0.00002 0.00004 0.00002 0.00006 1.80101 A68 1.90838 -0.00003 -0.00007 -0.00002 -0.00009 1.90829 A69 1.97763 0.00001 0.00003 -0.00002 0.00001 1.97763 A70 1.87016 0.00000 -0.00022 0.00003 -0.00019 1.86997 A71 1.94897 -0.00001 0.00015 0.00001 0.00016 1.94913 A72 1.94940 -0.00000 0.00006 -0.00002 0.00004 1.94944 A73 1.76072 0.00002 0.00005 0.00003 0.00007 1.76079 A74 1.97983 0.00000 0.00007 -0.00018 -0.00011 1.97972 A75 1.91128 -0.00002 -0.00004 0.00000 -0.00004 1.91124 A76 1.99242 -0.00002 -0.00001 0.00007 0.00007 1.99249 A77 1.88957 -0.00000 -0.00018 0.00002 -0.00016 1.88941 A78 1.92235 0.00002 0.00009 0.00006 0.00016 1.92250 A79 2.01904 -0.00006 -0.00003 0.00014 0.00011 2.01915 A80 1.85946 0.00001 0.00000 -0.00000 0.00000 1.85946 A81 1.90633 -0.00001 -0.00004 -0.00007 -0.00011 1.90622 A82 1.89848 0.00005 0.00003 -0.00007 -0.00005 1.89844 A83 1.84918 0.00001 -0.00010 -0.00001 -0.00011 1.84907 A84 1.93191 0.00001 0.00015 0.00002 0.00017 1.93208 A85 2.01608 0.00004 -0.00012 0.00000 -0.00012 2.01596 A86 1.80834 -0.00000 -0.00008 0.00004 -0.00004 1.80830 A87 1.94698 -0.00003 0.00016 -0.00010 0.00006 1.94704 A88 1.89006 -0.00004 -0.00005 0.00005 -0.00000 1.89006 A89 1.86006 0.00001 0.00003 0.00002 0.00005 1.86011 A90 1.94284 0.00003 0.00007 -0.00001 0.00006 1.94290 A91 2.03565 -0.00003 0.00010 0.00003 0.00013 2.03578 A92 2.07604 0.00001 -0.00013 0.00001 -0.00012 2.07592 A93 2.17124 0.00001 0.00004 -0.00005 -0.00001 2.17122 A94 2.01504 0.00000 -0.00017 -0.00000 -0.00018 2.01486 A95 2.04020 -0.00000 -0.00004 -0.00002 -0.00006 2.04013 A96 2.02399 -0.00000 -0.00007 -0.00007 -0.00015 2.02384 A97 2.00738 -0.00002 0.00035 -0.00012 0.00022 2.00760 A98 2.14301 -0.00001 0.00021 0.00017 0.00037 2.14338 A99 2.03386 -0.00000 0.00036 -0.00004 0.00031 2.03418 A100 2.07180 0.00000 -0.00001 0.00002 0.00001 2.07180 A101 1.94607 -0.00000 0.00004 -0.00002 0.00003 1.94610 A102 1.81471 0.00000 0.00001 0.00001 0.00002 1.81473 A103 1.84332 -0.00000 0.00001 0.00001 0.00003 1.84335 A104 2.25698 -0.00001 0.00003 0.00008 0.00012 2.25710 A105 2.18063 0.00001 -0.00010 -0.00008 -0.00017 2.18046 A106 2.12512 0.00001 -0.00001 0.00001 -0.00000 2.12512 A107 2.07569 0.00004 0.00010 -0.00012 -0.00002 2.07567 A108 2.07984 -0.00006 -0.00009 0.00011 0.00002 2.07986 A109 1.90811 -0.00000 -0.00003 0.00000 -0.00003 1.90808 A110 1.92205 -0.00002 -0.00008 -0.00004 -0.00012 1.92193 A111 1.85808 0.00000 0.00002 0.00005 0.00007 1.85815 A112 1.85374 0.00000 0.00008 -0.00007 0.00001 1.85376 A113 1.97362 -0.00002 -0.00038 0.00012 -0.00027 1.97336 A114 1.95425 0.00002 0.00002 0.00018 0.00020 1.95445 A115 1.92332 -0.00005 -0.00007 0.00001 -0.00006 1.92325 A116 1.80949 -0.00001 0.00017 0.00001 0.00018 1.80966 A117 2.12344 0.00025 -0.00003 -0.00002 -0.00005 2.12340 A118 2.09705 0.00022 -0.00013 -0.00006 -0.00018 2.09687 A119 2.27317 0.00013 -0.00047 -0.00034 -0.00081 2.27236 A120 1.95692 0.00000 0.00008 -0.00008 -0.00000 1.95692 A121 1.87102 -0.00005 -0.00021 -0.00009 -0.00029 1.87073 A122 1.76076 0.00003 -0.00000 -0.00002 -0.00003 1.76073 A123 2.05042 0.00008 0.00022 0.00001 0.00023 2.05065 A124 2.07011 0.00003 -0.00004 0.00010 0.00006 2.07017 A125 1.71801 -0.00011 -0.00011 0.00007 -0.00003 1.71798 A126 2.05957 -0.00000 0.00003 0.00008 0.00011 2.05969 A127 1.78277 -0.00007 -0.00005 -0.00013 -0.00018 1.78259 A128 1.74371 -0.00004 0.00010 0.00008 0.00017 1.74388 A129 2.04072 0.00006 0.00002 0.00009 0.00011 2.04084 A130 2.01912 0.00002 -0.00010 -0.00014 -0.00025 2.01887 A131 1.76939 0.00003 0.00002 0.00001 0.00003 1.76942 D1 -0.03847 0.00001 0.00012 0.00002 0.00014 -0.03832 D2 3.12851 0.00001 0.00002 -0.00003 -0.00001 3.12851 D3 3.08936 0.00000 0.00010 -0.00002 0.00008 3.08944 D4 -0.02685 -0.00000 -0.00001 -0.00007 -0.00007 -0.02692 D5 -0.00680 -0.00002 0.00006 -0.00007 -0.00001 -0.00681 D6 3.12571 -0.00001 0.00012 -0.00005 0.00006 3.12577 D7 -3.13490 -0.00001 0.00009 -0.00003 0.00006 -3.13484 D8 -0.00239 0.00000 0.00014 -0.00002 0.00013 -0.00226 D9 0.05030 0.00001 -0.00033 0.00016 -0.00017 0.05013 D10 -3.12861 0.00001 -0.00054 0.00021 -0.00033 -3.12894 D11 -3.11599 0.00001 -0.00023 0.00020 -0.00003 -3.11602 D12 -0.01172 0.00002 -0.00044 0.00026 -0.00018 -0.01190 D13 0.04099 0.00001 -0.00004 -0.00006 -0.00010 0.04089 D14 3.10552 0.00000 -0.00016 0.00010 -0.00006 3.10546 D15 -3.09218 -0.00000 -0.00009 -0.00007 -0.00016 -3.09234 D16 -0.02765 -0.00001 -0.00021 0.00008 -0.00012 -0.02777 D17 -0.01743 -0.00002 0.00036 -0.00029 0.00007 -0.01735 D18 -3.11943 -0.00002 0.00059 -0.00034 0.00024 -3.11918 D19 3.10781 -0.00000 0.00032 -0.00020 0.00013 3.10794 D20 0.00582 -0.00001 0.00055 -0.00025 0.00030 0.00611 D21 -0.02861 0.00001 -0.00018 0.00024 0.00007 -0.02855 D22 -3.09297 0.00001 -0.00006 0.00010 0.00003 -3.09294 D23 3.12798 -0.00000 -0.00014 0.00016 0.00002 3.12799 D24 0.06363 -0.00000 -0.00003 0.00001 -0.00002 0.06361 D25 0.01149 -0.00000 -0.00001 0.00007 0.00006 0.01155 D26 3.13927 -0.00001 0.00002 -0.00000 0.00002 3.13929 D27 -0.00628 -0.00002 0.00005 0.00001 0.00006 -0.00622 D28 -3.13399 -0.00001 0.00002 0.00008 0.00010 -3.13389 D29 0.00401 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-0.00054 -0.00025 -0.00080 3.13007 D48 1.05872 -0.00003 -0.00058 -0.00023 -0.00080 1.05791 D49 -0.99357 -0.00003 -0.00053 -0.00028 -0.00082 -0.99439 D50 1.10081 -0.00002 -0.00049 -0.00019 -0.00068 1.10013 D51 -0.97133 -0.00001 -0.00053 -0.00016 -0.00069 -0.97202 D52 -3.02362 -0.00001 -0.00048 -0.00022 -0.00070 -3.02432 D53 -1.01687 0.00000 -0.00072 -0.00015 -0.00088 -1.01775 D54 -3.08902 0.00002 -0.00076 -0.00013 -0.00088 -3.08990 D55 1.14188 0.00001 -0.00071 -0.00018 -0.00090 1.14098 D56 1.30515 0.00003 0.00051 -0.00000 0.00051 1.30566 D57 -2.88175 0.00001 0.00060 -0.00008 0.00052 -2.88123 D58 -0.81798 -0.00002 0.00068 -0.00011 0.00058 -0.81740 D59 2.77844 -0.00002 0.00027 -0.00039 -0.00012 2.77832 D60 -0.38655 -0.00001 0.00067 -0.00088 -0.00021 -0.38676 D61 -0.40237 -0.00002 0.00004 -0.00034 -0.00029 -0.40266 D62 2.71582 -0.00001 0.00045 -0.00082 -0.00037 2.71545 D63 3.09753 -0.00001 -0.00012 0.00005 -0.00007 3.09746 D64 0.01237 -0.00002 -0.00011 0.00014 0.00003 0.01240 D65 -0.03355 -0.00002 0.00014 0.00001 0.00016 -0.03340 D66 -3.11871 -0.00003 0.00016 0.00011 0.00026 -3.11845 D67 -0.00818 0.00000 0.00016 -0.00007 0.00010 -0.00809 D68 3.13975 -0.00002 0.00002 0.00013 0.00014 3.13989 D69 3.12518 0.00001 -0.00004 -0.00004 -0.00008 3.12510 D70 -0.01008 -0.00001 -0.00019 0.00016 -0.00004 -0.01011 D71 3.13539 0.00002 -0.00013 -0.00010 -0.00022 3.13516 D72 0.00395 0.00001 0.00013 -0.00013 -0.00000 0.00395 D73 2.83966 0.00001 -0.00017 0.00022 0.00005 2.83971 D74 0.36595 0.00000 0.00030 0.00037 0.00066 0.36662 D75 -0.35820 0.00002 -0.00018 0.00013 -0.00005 -0.35825 D76 -2.83191 0.00001 0.00029 0.00028 0.00056 -2.83135 D77 -0.01394 0.00002 0.00004 -0.00015 -0.00010 -0.01405 D78 -3.10143 0.00001 0.00005 -0.00006 -0.00001 -3.10144 D79 0.00474 0.00002 -0.00013 -0.00001 -0.00014 0.00461 D80 3.13859 0.00005 0.00005 -0.00024 -0.00019 3.13840 D81 0.01168 0.00001 0.00017 -0.00011 0.00006 0.01174 D82 3.08679 0.00004 -0.00034 0.00007 -0.00028 3.08651 D83 -3.12350 -0.00001 0.00002 0.00008 0.00011 -3.12340 D84 -0.04839 0.00002 -0.00049 0.00026 -0.00024 -0.04863 D85 -2.74236 -0.00008 -0.00018 0.00012 -0.00006 -2.74243 D86 1.45708 -0.00005 -0.00030 0.00013 -0.00016 1.45692 D87 -0.69013 -0.00005 -0.00025 0.00009 -0.00015 -0.69028 D88 -0.65622 -0.00001 -0.00023 0.00006 -0.00017 -0.65639 D89 -2.73996 0.00002 -0.00034 0.00007 -0.00027 -2.74024 D90 1.39601 0.00002 -0.00029 0.00003 -0.00026 1.39575 D91 1.40443 -0.00002 -0.00039 0.00011 -0.00028 1.40415 D92 -0.67931 0.00000 -0.00050 0.00012 -0.00039 -0.67969 D93 -2.82652 0.00001 -0.00045 0.00008 -0.00037 -2.82689 D94 2.63678 -0.00005 0.00038 -0.00022 0.00016 2.63694 D95 0.50615 0.00001 0.00026 0.00003 0.00029 0.50644 D96 -1.53110 -0.00000 0.00032 -0.00003 0.00029 -1.53081 D97 -2.39761 0.00004 0.00044 0.00002 0.00046 -2.39715 D98 1.79114 0.00001 0.00031 -0.00003 0.00027 1.79142 D99 -0.32789 0.00003 0.00048 0.00008 0.00056 -0.32733 D100 -0.28700 0.00001 0.00038 0.00000 0.00038 -0.28661 D101 -2.38143 -0.00002 0.00025 -0.00005 0.00020 -2.38123 D102 1.78273 0.00000 0.00042 0.00007 0.00049 1.78321 D103 1.72869 0.00001 0.00052 0.00003 0.00054 1.72923 D104 -0.36574 -0.00002 0.00038 -0.00002 0.00036 -0.36538 D105 -2.48477 0.00001 0.00056 0.00009 0.00065 -2.48413 D106 2.92840 -0.00008 -0.00023 -0.00012 -0.00035 2.92805 D107 0.73114 -0.00001 -0.00030 -0.00008 -0.00038 0.73077 D108 -1.29514 -0.00004 -0.00040 -0.00007 -0.00047 -1.29561 D109 0.56127 0.00001 0.00017 -0.00012 0.00005 0.56132 D110 -1.42461 0.00000 0.00043 -0.00016 0.00027 -1.42433 D111 2.67176 0.00001 0.00039 -0.00010 0.00029 2.67205 D112 2.60600 -0.00001 0.00023 -0.00010 0.00012 2.60613 D113 0.62013 -0.00001 0.00049 -0.00014 0.00035 0.62048 D114 -1.56669 0.00000 0.00045 -0.00009 0.00036 -1.56633 D115 -1.48288 -0.00001 0.00034 -0.00013 0.00020 -1.48268 D116 2.81443 -0.00001 0.00060 -0.00017 0.00043 2.81486 D117 0.62761 0.00000 0.00056 -0.00011 0.00044 0.62805 D118 -2.73942 0.00000 -0.00050 -0.00003 -0.00054 -2.73995 D119 1.58816 -0.00000 -0.00051 -0.00008 -0.00059 1.58757 D120 -0.60263 -0.00001 -0.00063 -0.00001 -0.00064 -0.60326 D121 -0.20852 -0.00001 -0.00025 0.00003 -0.00022 -0.20874 D122 -2.34682 0.00000 -0.00031 0.00002 -0.00029 -2.34712 D123 1.78111 -0.00001 -0.00045 0.00006 -0.00039 1.78072 D124 1.93206 0.00001 -0.00022 0.00008 -0.00014 1.93193 D125 -0.20624 0.00003 -0.00028 0.00007 -0.00021 -0.20646 D126 -2.36150 0.00001 -0.00042 0.00012 -0.00030 -2.36180 D127 -2.30677 -0.00001 -0.00031 -0.00006 -0.00037 -2.30713 D128 1.83811 0.00000 -0.00037 -0.00007 -0.00044 1.83767 D129 -0.31714 -0.00001 -0.00051 -0.00002 -0.00053 -0.31767 D130 0.35339 0.00001 0.00173 0.00143 0.00316 0.35656 D131 -1.66543 0.00000 0.00165 0.00138 0.00303 -1.66240 D132 2.53161 0.00001 0.00165 0.00142 0.00308 2.53469 D133 1.82665 0.00004 0.00002 0.00015 0.00017 1.82681 D134 -0.28557 0.00002 -0.00000 0.00015 0.00015 -0.28542 D135 -2.37292 0.00001 -0.00016 0.00017 0.00001 -2.37291 D136 -2.44310 0.00003 -0.00013 0.00015 0.00002 -2.44308 D137 1.72787 -0.00000 -0.00015 0.00016 0.00001 1.72787 D138 -0.35949 -0.00001 -0.00031 0.00018 -0.00013 -0.35962 D139 -0.30323 0.00002 -0.00012 0.00016 0.00004 -0.30319 D140 -2.41545 -0.00001 -0.00014 0.00016 0.00002 -2.41542 D141 1.78039 -0.00001 -0.00030 0.00018 -0.00012 1.78027 D142 -0.61083 0.00001 -0.00154 -0.00007 -0.00161 -0.61244 D143 -2.55135 -0.00001 -0.00144 -0.00010 -0.00154 -2.55290 D144 1.59223 -0.00000 -0.00151 -0.00013 -0.00164 1.59059 D145 2.72343 -0.00003 -0.00015 0.00001 -0.00014 2.72329 D146 0.65951 0.00001 0.00004 -0.00008 -0.00004 0.65947 D147 -1.43232 -0.00001 -0.00007 -0.00004 -0.00011 -1.43243 D148 -1.43024 -0.00003 -0.00003 -0.00016 -0.00019 -1.43043 D149 2.78902 0.00001 0.00015 -0.00024 -0.00009 2.78893 D150 0.69719 -0.00001 0.00004 -0.00021 -0.00017 0.69703 D151 0.71748 -0.00002 -0.00006 -0.00001 -0.00007 0.71742 D152 -1.34644 0.00002 0.00013 -0.00010 0.00003 -1.34640 D153 2.84492 -0.00000 0.00002 -0.00006 -0.00004 2.84488 D154 0.07496 0.00000 -0.00007 -0.00094 -0.00101 0.07394 D155 -1.92921 -0.00001 -0.00017 -0.00090 -0.00107 -1.93028 D156 2.22414 -0.00001 0.00000 -0.00103 -0.00103 2.22312 D157 -1.02630 -0.00003 -0.00182 -0.00057 -0.00239 -1.02869 D158 2.19808 -0.00007 -0.00117 -0.00078 -0.00195 2.19613 D159 1.06475 -0.00002 -0.00181 -0.00053 -0.00234 1.06241 D160 -1.99405 -0.00007 -0.00116 -0.00075 -0.00191 -1.99596 D161 -3.14096 0.00001 -0.00168 -0.00055 -0.00223 3.13999 D162 0.08343 -0.00003 -0.00103 -0.00077 -0.00180 0.08162 D163 -0.13478 -0.00002 -0.00016 -0.00013 -0.00029 -0.13508 D164 -2.32240 0.00002 -0.00015 -0.00025 -0.00040 -2.32281 D165 1.93589 -0.00002 -0.00013 -0.00021 -0.00034 1.93556 D166 0.67986 -0.00003 0.00018 0.00006 0.00024 0.68009 D167 -2.53677 -0.00003 0.00007 0.00021 0.00027 -2.53649 D168 2.69780 -0.00004 -0.00003 0.00014 0.00010 2.69790 D169 -0.51883 -0.00004 -0.00015 0.00029 0.00014 -0.51869 D170 -1.49348 -0.00003 0.00003 0.00017 0.00020 -1.49328 D171 1.57308 -0.00003 -0.00008 0.00032 0.00024 1.57331 D172 -0.88139 0.00001 0.00019 0.00008 0.00027 -0.88112 D173 -3.03070 -0.00001 0.00041 0.00004 0.00044 -3.03026 D174 1.21326 -0.00001 0.00037 -0.00002 0.00035 1.21361 D175 -3.01091 0.00003 -0.00035 -0.00018 -0.00053 -3.01144 D176 -0.34959 -0.00004 0.00178 -0.00016 0.00162 -0.34797 D177 0.15550 0.00001 -0.00077 0.00034 -0.00044 0.15506 D178 2.81683 -0.00005 0.00136 0.00035 0.00171 2.81853 D179 -2.80296 -0.00003 -0.00036 -0.00091 -0.00127 -2.80423 D180 1.20538 -0.00010 -0.00053 -0.00080 -0.00133 1.20405 D181 -0.58302 0.00003 -0.00036 -0.00085 -0.00121 -0.58423 D182 -0.45917 -0.00004 -0.00359 -0.00247 -0.00605 -0.46523 D183 -2.72325 -0.00005 -0.00359 -0.00254 -0.00613 -2.72938 D184 1.74424 -0.00005 -0.00363 -0.00254 -0.00616 1.73808 D185 1.84173 0.00006 0.00014 0.00026 0.00040 1.84213 D186 -0.37934 0.00004 0.00005 0.00043 0.00048 -0.37885 D187 -2.62239 0.00004 0.00006 0.00024 0.00029 -2.62209 D188 2.17017 -0.00004 -0.00122 -0.00035 -0.00157 2.16860 D189 -0.10557 -0.00002 -0.00123 -0.00041 -0.00165 -0.10722 D190 -2.31751 -0.00010 -0.00113 -0.00030 -0.00143 -2.31894 D191 -1.98015 0.00005 0.00125 0.00090 0.00215 -1.97800 D192 0.16311 0.00009 0.00133 0.00084 0.00217 0.16527 D193 2.39280 0.00013 0.00150 0.00098 0.00247 2.39527 D194 3.06503 0.00007 -0.00067 -0.00043 -0.00110 3.06393 D195 -0.98759 0.00005 -0.00062 -0.00035 -0.00097 -0.98856 D196 1.23845 0.00015 -0.00064 -0.00032 -0.00096 1.23749 Item Value Threshold Converged? Maximum Force 0.000248 0.002500 YES RMS Force 0.000040 0.001667 YES Maximum Displacement 0.010625 0.010000 NO RMS Displacement 0.002425 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H28N7O14P2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.375317 -4.106447 0.146108 2 6 0 1.851286 -3.382198 1.238626 3 6 0 0.174426 -3.744608 -0.437239 4 6 0 -0.071845 -1.954790 1.096173 5 6 0 4.924876 -1.501647 1.298994 6 6 0 2.962823 0.499932 -2.034478 7 6 0 -0.183972 3.613198 -0.974156 8 6 0 -4.922440 -1.045483 0.613840 9 6 0 1.134408 -2.271868 1.703039 10 6 0 3.920999 -1.179527 -1.155529 11 6 0 4.509969 -2.407292 -0.790242 12 6 0 3.916040 -0.190592 -0.166745 13 6 0 1.211481 3.632776 -0.388434 14 6 0 -3.851461 -1.456951 -0.376231 15 6 0 2.292327 4.051876 -1.394550 16 6 0 -4.088210 -2.775630 -1.153725 17 6 0 3.555761 3.424036 -0.759743 18 6 0 -2.674446 -3.462369 -1.121597 19 6 0 3.010896 2.150919 -0.075478 20 6 0 -1.797214 -2.299578 -0.613507 21 6 0 1.703170 -1.507750 2.883930 22 7 0 4.545485 -3.484815 -1.628851 23 7 0 1.270313 -0.228565 3.048436 24 7 0 5.000419 -2.546117 0.454528 25 7 0 4.398519 -0.292520 1.075185 26 7 0 3.316067 -0.728333 -2.318044 27 7 0 3.299405 0.902787 -0.750870 28 7 0 -0.531839 -2.698461 0.059831 29 8 0 2.357697 5.466227 -1.464139 30 8 0 -4.524652 -2.597840 -2.489997 31 8 0 4.035752 4.270786 0.260004 32 8 0 -2.279450 -3.978640 -2.358164 33 8 0 -1.051195 1.372222 1.709665 34 8 0 -5.615662 2.436405 1.446389 35 8 0 2.486726 -2.072046 3.630559 36 8 0 -1.582153 0.883458 -0.756127 37 8 0 -5.014850 1.514971 -0.947371 38 8 0 1.584909 2.311228 0.011104 39 8 0 -2.612836 -1.658256 0.327658 40 8 0 -1.180829 3.349010 0.047392 41 8 0 -4.558551 0.189217 1.270611 42 8 0 -3.218791 2.266519 0.834263 43 15 0 -1.723836 1.877122 0.325222 44 15 0 -4.668624 1.581799 0.484561 45 1 0 1.934134 -4.939516 -0.262921 46 1 0 2.782490 -3.644158 1.728979 47 1 0 -0.254540 -4.247942 -1.296567 48 1 0 -0.709923 -1.136693 1.403369 49 1 0 5.334048 -1.670087 2.291322 50 1 0 2.444199 1.162275 -2.714792 51 1 0 -0.428624 4.601600 -1.369044 52 1 0 -0.269590 2.862459 -1.764630 53 1 0 -5.019350 -1.776664 1.418759 54 1 0 -5.880085 -0.941434 0.095449 55 1 0 1.245308 4.318760 0.468475 56 1 0 -3.704745 -0.639535 -1.096961 57 1 0 2.087362 3.611726 -2.380817 58 1 0 -4.830495 -3.418144 -0.672679 59 1 0 4.339171 3.187028 -1.493367 60 1 0 -2.668989 -4.254695 -0.361805 61 1 0 3.450802 2.061740 0.920939 62 1 0 -1.517148 -1.618876 -1.429193 63 1 0 5.213759 -4.205103 -1.383650 64 1 0 4.437412 -3.298945 -2.617778 65 1 0 1.750310 0.296877 3.769146 66 1 0 0.849895 0.309583 2.299352 67 1 0 2.745322 5.728282 -2.314050 68 1 0 -4.300788 -1.703786 -2.798659 69 1 0 3.866623 5.184505 -0.036898 70 1 0 -2.977105 -3.722472 -2.997120 71 1 0 -1.380491 1.851331 2.490714 72 1 0 -6.074718 3.148130 0.967053 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0880776 0.0601741 0.0438316 724 basis functions, 1392 primitive gaussians, 724 cartesian basis functions 172 alpha electrons 172 beta electrons nuclear repulsion energy 6711.6577797172 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -2936.12149218 A.U. after 8 cycles Convg = 0.5624D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000342841 RMS 0.000051044 Step number 67 out of a maximum of 413 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.80D+00 RLast= 1.53D-02 DXMaxT set to 6.17D-01 Eigenvalues --- 0.00107 0.00160 0.00244 0.00345 0.00387 Eigenvalues --- 0.00425 0.00493 0.00719 0.00749 0.00853 Eigenvalues --- 0.00997 0.01119 0.01336 0.01396 0.01479 Eigenvalues --- 0.01549 0.01695 0.01901 0.01981 0.02012 Eigenvalues --- 0.02048 0.02100 0.02114 0.02164 0.02212 Eigenvalues --- 0.02239 0.02282 0.02325 0.02346 0.02536 Eigenvalues --- 0.02627 0.02731 0.02852 0.02963 0.03101 Eigenvalues --- 0.03147 0.03199 0.03306 0.03542 0.03644 Eigenvalues --- 0.03759 0.03795 0.03933 0.04131 0.04280 Eigenvalues --- 0.04458 0.04590 0.04684 0.04816 0.04983 Eigenvalues --- 0.05067 0.05303 0.05420 0.05542 0.05590 Eigenvalues --- 0.05748 0.05802 0.05877 0.05942 0.06021 Eigenvalues --- 0.06148 0.06316 0.06387 0.06732 0.06991 Eigenvalues --- 0.07048 0.07947 0.08225 0.08482 0.08513 Eigenvalues --- 0.08804 0.09101 0.10092 0.10536 0.11676 Eigenvalues --- 0.11964 0.12127 0.13359 0.13976 0.14080 Eigenvalues --- 0.14138 0.14599 0.14707 0.15132 0.15330 Eigenvalues --- 0.15673 0.15918 0.15955 0.15978 0.15991 Eigenvalues --- 0.16003 0.16019 0.16024 0.16048 0.16059 Eigenvalues --- 0.16089 0.16190 0.16254 0.16323 0.16998 Eigenvalues --- 0.17106 0.17517 0.18310 0.18776 0.19036 Eigenvalues --- 0.19289 0.19528 0.19792 0.20198 0.20813 Eigenvalues --- 0.21042 0.22064 0.22119 0.22835 0.23211 Eigenvalues --- 0.23635 0.23698 0.23754 0.24112 0.24232 Eigenvalues --- 0.24858 0.24906 0.25084 0.25192 0.25230 Eigenvalues --- 0.25427 0.25710 0.25927 0.26262 0.27759 Eigenvalues --- 0.27791 0.28142 0.28858 0.29049 0.30242 Eigenvalues --- 0.31313 0.33350 0.33867 0.34002 0.34112 Eigenvalues --- 0.34185 0.34203 0.34232 0.34234 0.34271 Eigenvalues --- 0.34339 0.34380 0.34881 0.35442 0.35980 Eigenvalues --- 0.37167 0.38125 0.38666 0.39186 0.39562 Eigenvalues --- 0.40001 0.40326 0.40815 0.41124 0.41458 Eigenvalues --- 0.41789 0.43207 0.43614 0.43679 0.43772 Eigenvalues --- 0.43987 0.44007 0.44225 0.44574 0.44764 Eigenvalues --- 0.45068 0.45789 0.47663 0.49196 0.49466 Eigenvalues --- 0.50449 0.50906 0.51190 0.51198 0.51344 Eigenvalues --- 0.51625 0.52002 0.52769 0.53474 0.53579 Eigenvalues --- 0.54464 0.55281 0.55898 0.57323 0.60841 Eigenvalues --- 0.61011 0.61295 0.61839 0.63396 0.65399 Eigenvalues --- 0.65898 0.72783 0.76859 0.78380 0.79650 Eigenvalues --- 0.89638 0.92683 0.95034 0.95871 0.98770 Eigenvalues --- 0.99771 1.00630 1.28925 1.87910 7.77585 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.181 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.54510 -0.99448 -0.64863 -0.49098 0.69291 DIIS coeff's: 0.12457 -0.11709 -0.21498 0.10431 -0.01077 DIIS coeff's: 0.00256 -0.03029 0.04044 -0.01144 0.03585 DIIS coeff's: -0.02599 -0.02256 0.00163 0.00889 0.03355 DIIS coeff's: -0.01865 -0.00701 -0.00189 0.00994 -0.00234 DIIS coeff's: -0.00264 Cosine: 0.926 > 0.500 Length: 1.259 GDIIS step was calculated using 26 of the last 34 vectors. Iteration 1 RMS(Cart)= 0.00486150 RMS(Int)= 0.00000651 Iteration 2 RMS(Cart)= 0.00001137 RMS(Int)= 0.00000117 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63526 -0.00001 -0.00018 0.00008 -0.00010 2.63515 R2 2.61395 -0.00001 0.00004 0.00000 0.00004 2.61399 R3 2.04718 0.00001 -0.00000 0.00002 0.00002 2.04720 R4 2.64725 0.00000 0.00011 -0.00006 0.00005 2.64730 R5 2.04947 -0.00001 -0.00003 0.00001 -0.00002 2.04945 R6 2.56357 -0.00001 -0.00011 0.00004 -0.00007 2.56350 R7 2.04911 -0.00001 -0.00002 -0.00000 -0.00002 2.04910 R8 2.62112 -0.00000 -0.00001 0.00002 0.00000 2.62112 R9 2.56241 0.00001 0.00019 -0.00004 0.00016 2.56256 R10 2.04475 0.00001 0.00006 0.00002 0.00007 2.04482 R11 2.54219 -0.00004 -0.00004 -0.00003 -0.00007 2.54212 R12 2.52767 0.00001 -0.00002 0.00003 0.00001 2.52768 R13 2.05321 0.00001 0.00000 0.00002 0.00003 2.05324 R14 2.47390 -0.00001 0.00011 -0.00004 0.00007 2.47397 R15 2.62068 0.00003 -0.00014 0.00006 -0.00008 2.62060 R16 2.04448 -0.00000 -0.00004 0.00002 -0.00002 2.04447 R17 2.86014 0.00003 -0.00021 0.00002 -0.00019 2.85994 R18 2.74309 0.00008 0.00068 -0.00013 0.00056 2.74364 R19 2.06381 0.00000 -0.00004 0.00002 -0.00002 2.06379 R20 2.06645 -0.00001 -0.00000 -0.00002 -0.00002 2.06643 R21 2.86376 -0.00003 0.00006 -0.00012 -0.00005 2.86371 R22 2.73080 -0.00001 0.00037 -0.00003 0.00034 2.73114 R23 2.06310 0.00000 -0.00003 0.00001 -0.00002 2.06308 R24 2.06719 -0.00000 -0.00003 -0.00000 -0.00004 2.06715 R25 2.86708 -0.00000 -0.00008 0.00002 -0.00006 2.86702 R26 2.66426 0.00000 0.00004 -0.00001 0.00003 2.66429 R27 2.64272 -0.00001 0.00007 -0.00001 0.00007 2.64279 R28 2.61914 0.00000 -0.00010 0.00003 -0.00007 2.61907 R29 2.58111 -0.00004 0.00004 -0.00003 0.00001 2.58111 R30 2.54185 -0.00001 0.00009 -0.00006 0.00003 2.54188 R31 2.52515 -0.00000 -0.00010 0.00003 -0.00007 2.52507 R32 2.61638 -0.00003 -0.00003 0.00001 -0.00002 2.61636 R33 2.90068 0.00001 -0.00002 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-0.28665 D101 -2.38123 -0.00003 -0.00041 -0.00021 -0.00062 -2.38185 D102 1.78321 -0.00001 0.00020 -0.00018 0.00002 1.78323 D103 1.72923 0.00002 0.00030 -0.00004 0.00026 1.72949 D104 -0.36538 -0.00002 -0.00016 -0.00016 -0.00032 -0.36570 D105 -2.48413 0.00001 0.00044 -0.00013 0.00032 -2.48381 D106 2.92805 -0.00011 -0.00042 0.00002 -0.00040 2.92766 D107 0.73077 -0.00002 -0.00037 0.00013 -0.00024 0.73053 D108 -1.29561 -0.00004 -0.00050 0.00008 -0.00042 -1.29603 D109 0.56132 0.00001 0.00000 0.00026 0.00026 0.56158 D110 -1.42433 0.00001 0.00053 0.00022 0.00075 -1.42358 D111 2.67205 0.00001 0.00050 0.00014 0.00064 2.67269 D112 2.60613 -0.00000 0.00022 0.00025 0.00046 2.60659 D113 0.62048 -0.00001 0.00075 0.00021 0.00095 0.62143 D114 -1.56633 0.00000 0.00072 0.00013 0.00084 -1.56548 D115 -1.48268 -0.00001 0.00028 0.00028 0.00056 -1.48212 D116 2.81486 -0.00001 0.00081 0.00023 0.00104 2.81590 D117 0.62805 -0.00000 0.00078 0.00015 0.00094 0.62899 D118 -2.73995 0.00001 -0.00001 -0.00013 -0.00014 -2.74009 D119 1.58757 0.00001 -0.00023 -0.00009 -0.00031 1.58726 D120 -0.60326 -0.00000 -0.00026 -0.00010 -0.00037 -0.60363 D121 -0.20874 -0.00000 0.00025 0.00003 0.00029 -0.20845 D122 -2.34712 0.00001 0.00025 0.00019 0.00044 -2.34668 D123 1.78072 -0.00001 -0.00001 0.00008 0.00006 1.78078 D124 1.93193 0.00001 0.00047 0.00005 0.00053 1.93245 D125 -0.20646 0.00002 0.00047 0.00022 0.00068 -0.20577 D126 -2.36180 0.00001 0.00021 0.00010 0.00031 -2.36150 D127 -2.30713 -0.00000 0.00015 0.00004 0.00019 -2.30694 D128 1.83767 0.00001 0.00014 0.00020 0.00034 1.83802 D129 -0.31767 -0.00001 -0.00012 0.00009 -0.00004 -0.31771 D130 0.35656 0.00000 0.00406 0.00164 0.00569 0.36225 D131 -1.66240 -0.00000 0.00374 0.00159 0.00533 -1.65706 D132 2.53469 0.00000 0.00375 0.00164 0.00539 2.54008 D133 1.82681 0.00005 0.00035 -0.00052 -0.00017 1.82665 D134 -0.28542 0.00001 0.00030 -0.00037 -0.00006 -0.28548 D135 -2.37291 0.00001 0.00019 -0.00045 -0.00026 -2.37317 D136 -2.44308 0.00003 0.00007 -0.00042 -0.00035 -2.44343 D137 1.72787 -0.00000 0.00001 -0.00026 -0.00025 1.72762 D138 -0.35962 -0.00001 -0.00010 -0.00035 -0.00045 -0.36007 D139 -0.30319 0.00003 0.00008 -0.00045 -0.00038 -0.30357 D140 -2.41542 -0.00001 0.00002 -0.00030 -0.00028 -2.41570 D141 1.78027 -0.00001 -0.00009 -0.00039 -0.00047 1.77980 D142 -0.61244 0.00001 -0.00246 0.00031 -0.00215 -0.61459 D143 -2.55290 -0.00000 -0.00230 0.00031 -0.00199 -2.55489 D144 1.59059 0.00001 -0.00247 0.00039 -0.00208 1.58851 D145 2.72329 -0.00003 -0.00084 0.00016 -0.00068 2.72262 D146 0.65947 -0.00000 -0.00059 0.00008 -0.00051 0.65896 D147 -1.43243 -0.00002 -0.00072 0.00012 -0.00060 -1.43303 D148 -1.43043 -0.00001 -0.00082 0.00012 -0.00070 -1.43113 D149 2.78893 0.00002 -0.00057 0.00004 -0.00053 2.78840 D150 0.69703 -0.00000 -0.00070 0.00008 -0.00062 0.69641 D151 0.71742 -0.00002 -0.00072 0.00023 -0.00049 0.71693 D152 -1.34640 0.00001 -0.00047 0.00014 -0.00033 -1.34673 D153 2.84488 -0.00001 -0.00060 0.00019 -0.00041 2.84447 D154 0.07394 0.00000 -0.00255 -0.00134 -0.00389 0.07005 D155 -1.93028 -0.00002 -0.00272 -0.00124 -0.00396 -1.93424 D156 2.22312 -0.00000 -0.00250 -0.00132 -0.00383 2.21929 D157 -1.02869 -0.00003 -0.00250 -0.00092 -0.00342 -1.03211 D158 2.19613 -0.00009 -0.00371 -0.00146 -0.00517 2.19096 D159 1.06241 -0.00003 -0.00236 -0.00104 -0.00339 1.05901 D160 -1.99596 -0.00009 -0.00356 -0.00158 -0.00514 -2.00110 D161 3.13999 0.00002 -0.00218 -0.00097 -0.00315 3.13684 D162 0.08162 -0.00004 -0.00339 -0.00151 -0.00489 0.07673 D163 -0.13508 -0.00002 -0.00045 0.00032 -0.00013 -0.13521 D164 -2.32281 0.00004 -0.00078 0.00042 -0.00036 -2.32317 D165 1.93556 -0.00002 -0.00074 0.00037 -0.00037 1.93519 D166 0.68009 -0.00004 -0.00061 -0.00020 -0.00080 0.67929 D167 -2.53649 -0.00002 -0.00076 -0.00007 -0.00083 -2.53732 D168 2.69790 -0.00006 -0.00081 -0.00014 -0.00095 2.69695 D169 -0.51869 -0.00005 -0.00096 -0.00001 -0.00097 -0.51966 D170 -1.49328 -0.00002 -0.00073 -0.00009 -0.00082 -1.49410 D171 1.57331 -0.00001 -0.00089 0.00004 -0.00084 1.57247 D172 -0.88112 0.00002 0.00065 -0.00014 0.00051 -0.88061 D173 -3.03026 0.00006 0.00096 -0.00018 0.00078 -3.02948 D174 1.21361 0.00002 0.00084 -0.00026 0.00057 1.21419 D175 -3.01144 0.00003 -0.00056 0.00044 -0.00013 -3.01157 D176 -0.34797 -0.00004 0.00226 -0.00001 0.00225 -0.34572 D177 0.15506 0.00001 -0.00070 0.00006 -0.00064 0.15442 D178 2.81853 -0.00007 0.00212 -0.00038 0.00174 2.82027 D179 -2.80423 -0.00004 -0.00272 -0.00151 -0.00423 -2.80846 D180 1.20405 -0.00012 -0.00286 -0.00120 -0.00406 1.19999 D181 -0.58423 0.00007 -0.00267 -0.00134 -0.00401 -0.58824 D182 -0.46523 -0.00003 -0.00957 -0.00352 -0.01309 -0.47831 D183 -2.72938 0.00002 -0.00954 -0.00354 -0.01308 -2.74246 D184 1.73808 -0.00010 -0.00971 -0.00351 -0.01322 1.72486 D185 1.84213 0.00005 0.00088 0.00013 0.00101 1.84314 D186 -0.37885 0.00002 0.00096 0.00053 0.00149 -0.37736 D187 -2.62209 0.00007 0.00079 0.00046 0.00125 -2.62084 D188 2.16860 -0.00006 -0.00246 -0.00007 -0.00252 2.16607 D189 -0.10722 0.00002 -0.00240 -0.00015 -0.00256 -0.10978 D190 -2.31894 -0.00014 -0.00218 0.00003 -0.00215 -2.32109 D191 -1.97800 0.00003 0.00354 0.00131 0.00485 -1.97315 D192 0.16527 0.00010 0.00360 0.00134 0.00495 0.17022 D193 2.39527 0.00007 0.00403 0.00132 0.00535 2.40062 D194 3.06393 0.00010 -0.00192 -0.00055 -0.00247 3.06146 D195 -0.98856 0.00004 -0.00175 -0.00033 -0.00208 -0.99064 D196 1.23749 0.00022 -0.00164 -0.00036 -0.00200 1.23549 Item Value Threshold Converged? Maximum Force 0.000343 0.002500 YES RMS Force 0.000051 0.001667 YES Maximum Displacement 0.022946 0.010000 NO RMS Displacement 0.004864 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H28N7O14P2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.381374 -4.101949 0.153718 2 6 0 1.857138 -3.373555 1.243496 3 6 0 0.179801 -3.743249 -0.430215 4 6 0 -0.067563 -1.948617 1.097449 5 6 0 4.933055 -1.497716 1.294545 6 6 0 2.953868 0.496429 -2.033243 7 6 0 -0.186996 3.614061 -0.974678 8 6 0 -4.920381 -1.050144 0.616192 9 6 0 1.139414 -2.262363 1.704608 10 6 0 3.918941 -1.180235 -1.156433 11 6 0 4.511705 -2.406460 -0.792052 12 6 0 3.915724 -0.190356 -0.168537 13 6 0 1.208340 3.632694 -0.388912 14 6 0 -3.849413 -1.461770 -0.373785 15 6 0 2.289125 4.050675 -1.395576 16 6 0 -4.084057 -2.782985 -1.147574 17 6 0 3.552274 3.422366 -0.760978 18 6 0 -2.668914 -3.466700 -1.114881 19 6 0 3.007020 2.149707 -0.076297 20 6 0 -1.793453 -2.301034 -0.610218 21 6 0 1.708184 -1.494050 2.882729 22 7 0 4.545747 -3.485025 -1.629387 23 7 0 1.275321 -0.214351 3.042892 24 7 0 5.007464 -2.542880 0.450896 25 7 0 4.403265 -0.289930 1.071564 26 7 0 3.308540 -0.731426 -2.316966 27 7 0 3.294370 0.901075 -0.751279 28 7 0 -0.527328 -2.696270 0.063765 29 8 0 2.355233 5.464917 -1.466153 30 8 0 -4.522719 -2.609636 -2.483692 31 8 0 4.032576 4.268873 0.258971 32 8 0 -2.273732 -3.984902 -2.350555 33 8 0 -1.057033 1.371861 1.707588 34 8 0 -5.622541 2.429901 1.440982 35 8 0 2.492238 -2.055613 3.630906 36 8 0 -1.585772 0.884640 -0.759051 37 8 0 -5.016740 1.506836 -0.951002 38 8 0 1.581155 2.310744 0.010706 39 8 0 -2.609796 -1.658599 0.329625 40 8 0 -1.184394 3.349786 0.046739 41 8 0 -4.558036 0.186861 1.269867 42 8 0 -3.224134 2.267511 0.830100 43 15 0 -1.728489 1.877763 0.322584 44 15 0 -4.671968 1.577286 0.481106 45 1 0 1.940866 -4.935774 -0.252862 46 1 0 2.788733 -3.633085 1.734380 47 1 0 -0.248901 -4.249838 -1.287749 48 1 0 -0.706318 -1.130111 1.402282 49 1 0 5.346551 -1.664186 2.285430 50 1 0 2.430930 1.156878 -2.712080 51 1 0 -0.431205 4.602769 -1.369048 52 1 0 -0.273018 2.863733 -1.765480 53 1 0 -5.015144 -1.779561 1.422949 54 1 0 -5.878668 -0.948972 0.098460 55 1 0 1.243018 4.318593 0.467965 56 1 0 -3.705285 -0.645861 -1.096764 57 1 0 2.083437 3.609960 -2.381459 58 1 0 -4.824597 -3.425784 -0.664285 59 1 0 4.335544 3.185130 -1.494656 60 1 0 -2.661360 -4.257047 -0.352976 61 1 0 3.447554 2.060724 0.919876 62 1 0 -1.514812 -1.622036 -1.427813 63 1 0 5.215974 -4.203975 -1.385555 64 1 0 4.434026 -3.300656 -2.618185 65 1 0 1.755160 0.313711 3.761748 66 1 0 0.853029 0.320881 2.292785 67 1 0 2.742901 5.726133 -2.316308 68 1 0 -4.296729 -1.717528 -2.796468 69 1 0 3.865531 5.182710 -0.038651 70 1 0 -2.974062 -3.734790 -2.988977 71 1 0 -1.384359 1.853178 2.488088 72 1 0 -6.075160 3.146779 0.963211 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0881655 0.0601783 0.0438358 724 basis functions, 1392 primitive gaussians, 724 cartesian basis functions 172 alpha electrons 172 beta electrons nuclear repulsion energy 6712.6434377763 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2936.12149515 A.U. after 10 cycles Convg = 0.4903D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000558382 RMS 0.000077168 Step number 68 out of a maximum of 413 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.92D+00 RLast= 3.17D-02 DXMaxT set to 6.17D-01 Eigenvalues --- 0.00113 0.00159 0.00195 0.00343 0.00386 Eigenvalues --- 0.00421 0.00492 0.00707 0.00746 0.00852 Eigenvalues --- 0.00883 0.01096 0.01329 0.01365 0.01407 Eigenvalues --- 0.01481 0.01692 0.01904 0.01981 0.02009 Eigenvalues --- 0.02048 0.02097 0.02114 0.02163 0.02212 Eigenvalues --- 0.02235 0.02276 0.02325 0.02347 0.02532 Eigenvalues --- 0.02633 0.02733 0.02843 0.02936 0.03115 Eigenvalues --- 0.03138 0.03197 0.03281 0.03495 0.03654 Eigenvalues --- 0.03775 0.03791 0.03897 0.04152 0.04302 Eigenvalues --- 0.04405 0.04571 0.04682 0.04831 0.04976 Eigenvalues --- 0.05061 0.05301 0.05435 0.05545 0.05586 Eigenvalues --- 0.05748 0.05797 0.05874 0.05933 0.06032 Eigenvalues --- 0.06163 0.06311 0.06389 0.06740 0.06973 Eigenvalues --- 0.07055 0.07946 0.08222 0.08408 0.08517 Eigenvalues --- 0.08857 0.09099 0.10113 0.10573 0.11679 Eigenvalues --- 0.11964 0.12101 0.13334 0.13874 0.14112 Eigenvalues --- 0.14151 0.14632 0.14693 0.15214 0.15335 Eigenvalues --- 0.15702 0.15898 0.15944 0.15978 0.15994 Eigenvalues --- 0.16016 0.16020 0.16025 0.16052 0.16059 Eigenvalues --- 0.16116 0.16198 0.16256 0.16326 0.16935 Eigenvalues --- 0.17064 0.17483 0.18338 0.18805 0.19029 Eigenvalues --- 0.19242 0.19562 0.19777 0.20145 0.20818 Eigenvalues --- 0.21035 0.22083 0.22213 0.22805 0.23209 Eigenvalues --- 0.23617 0.23737 0.23761 0.24145 0.24236 Eigenvalues --- 0.24854 0.24940 0.25078 0.25197 0.25243 Eigenvalues --- 0.25438 0.25716 0.25909 0.26254 0.27761 Eigenvalues --- 0.27849 0.28131 0.28864 0.28964 0.30234 Eigenvalues --- 0.31454 0.33070 0.33867 0.34003 0.34115 Eigenvalues --- 0.34186 0.34206 0.34233 0.34237 0.34271 Eigenvalues --- 0.34340 0.34367 0.34860 0.35420 0.35970 Eigenvalues --- 0.37279 0.38003 0.38880 0.39204 0.39375 Eigenvalues --- 0.39974 0.40314 0.40823 0.41127 0.41453 Eigenvalues --- 0.41850 0.43165 0.43596 0.43681 0.43772 Eigenvalues --- 0.43954 0.44001 0.44193 0.44581 0.44782 Eigenvalues --- 0.45040 0.45799 0.47725 0.49233 0.49463 Eigenvalues --- 0.50461 0.50860 0.51191 0.51208 0.51344 Eigenvalues --- 0.51629 0.51972 0.52816 0.53455 0.53991 Eigenvalues --- 0.54772 0.55290 0.55952 0.57379 0.60924 Eigenvalues --- 0.61078 0.61296 0.62252 0.63410 0.65079 Eigenvalues --- 0.65827 0.72266 0.76858 0.78486 0.79595 Eigenvalues --- 0.88480 0.93760 0.95049 0.97246 0.98735 Eigenvalues --- 0.99936 1.00636 1.27753 1.89518 8.06686 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.177 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.09327 -1.48956 -0.15801 0.26802 0.67631 DIIS coeff's: -0.34287 -0.17869 -0.02122 0.26983 -0.18588 DIIS coeff's: 0.06552 0.00373 0.01515 -0.05553 0.02617 DIIS coeff's: 0.02649 0.01695 -0.03073 0.00902 -0.01544 DIIS coeff's: 0.03010 -0.02075 0.01199 -0.01714 0.00482 DIIS coeff's: -0.00122 -0.00035 Cosine: 0.899 > 0.500 Length: 1.503 GDIIS step was calculated using 27 of the last 35 vectors. Iteration 1 RMS(Cart)= 0.00359767 RMS(Int)= 0.00000418 Iteration 2 RMS(Cart)= 0.00000827 RMS(Int)= 0.00000107 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000107 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63515 0.00001 -0.00004 0.00001 -0.00003 2.63512 R2 2.61399 -0.00003 0.00005 -0.00004 0.00001 2.61400 R3 2.04720 0.00001 0.00001 -0.00000 0.00001 2.04721 R4 2.64730 -0.00001 -0.00001 -0.00001 -0.00002 2.64729 R5 2.04945 -0.00001 -0.00005 0.00004 -0.00001 2.04944 R6 2.56350 0.00001 -0.00006 0.00004 -0.00001 2.56349 R7 2.04910 -0.00001 -0.00001 -0.00000 -0.00002 2.04908 R8 2.62112 0.00000 0.00001 0.00001 0.00002 2.62114 R9 2.56256 -0.00002 0.00010 -0.00005 0.00005 2.56262 R10 2.04482 0.00001 0.00005 0.00001 0.00006 2.04488 R11 2.54212 -0.00002 -0.00007 -0.00000 -0.00007 2.54205 R12 2.52768 0.00001 0.00003 0.00001 0.00004 2.52772 R13 2.05324 0.00000 0.00004 -0.00001 0.00004 2.05328 R14 2.47397 -0.00002 0.00000 0.00000 0.00000 2.47397 R15 2.62060 0.00005 0.00003 0.00002 0.00005 2.62065 R16 2.04447 0.00000 0.00001 -0.00001 -0.00000 2.04447 R17 2.85994 0.00008 -0.00012 0.00018 0.00006 2.86001 R18 2.74364 -0.00004 0.00037 -0.00014 0.00022 2.74387 R19 2.06379 0.00001 -0.00001 0.00000 -0.00001 2.06378 R20 2.06643 -0.00001 -0.00003 -0.00001 -0.00003 2.06640 R21 2.86371 -0.00004 -0.00011 0.00006 -0.00005 2.86366 R22 2.73114 -0.00006 0.00009 -0.00007 0.00002 2.73115 R23 2.06308 0.00001 0.00001 -0.00000 0.00000 2.06309 R24 2.06715 0.00000 -0.00002 0.00001 -0.00001 2.06715 R25 2.86702 0.00003 -0.00009 0.00006 -0.00003 2.86699 R26 2.66429 -0.00000 0.00001 0.00000 0.00002 2.66431 R27 2.64279 -0.00002 0.00004 -0.00003 0.00000 2.64279 R28 2.61907 0.00003 -0.00004 0.00003 -0.00001 2.61905 R29 2.58111 -0.00004 -0.00010 0.00000 -0.00010 2.58102 R30 2.54188 -0.00002 0.00004 -0.00005 -0.00001 2.54187 R31 2.52507 0.00001 0.00001 -0.00002 -0.00001 2.52506 R32 2.61636 -0.00002 -0.00005 -0.00000 -0.00005 2.61631 R33 2.90070 0.00002 0.00009 0.00005 0.00014 2.90084 R34 2.70319 0.00002 0.00013 -0.00007 0.00007 2.70326 R35 2.07517 0.00002 -0.00005 0.00002 -0.00003 2.07514 R36 2.92720 0.00001 -0.00003 -0.00004 -0.00006 2.92713 R37 2.71896 0.00000 -0.00001 0.00002 0.00002 2.71897 R38 2.07799 -0.00000 -0.00001 -0.00000 -0.00001 2.07798 R39 2.92330 -0.00008 -0.00019 0.00005 -0.00014 2.92316 R40 2.67877 0.00002 0.00003 -0.00001 0.00002 2.67879 R41 2.07741 -0.00001 0.00000 -0.00001 -0.00001 2.07740 R42 2.97064 -0.00001 0.00000 0.00003 0.00003 2.97067 R43 2.67761 -0.00004 0.00003 -0.00012 -0.00010 2.67751 R44 2.06591 0.00000 -0.00002 -0.00001 -0.00002 2.06589 R45 2.91885 -0.00005 -0.00005 0.00003 -0.00002 2.91883 R46 2.66415 -0.00004 0.00007 -0.00006 0.00001 2.66416 R47 2.07705 0.00000 -0.00001 0.00001 0.00000 2.07705 R48 2.91526 -0.00005 -0.00005 -0.00005 -0.00009 2.91517 R49 2.63994 0.00003 -0.00001 0.00005 0.00004 2.63998 R50 2.07458 -0.00000 0.00007 0.00000 0.00007 2.07465 R51 2.73668 -0.00005 -0.00012 0.00002 -0.00011 2.73657 R52 2.71660 0.00015 0.00017 0.00001 0.00018 2.71678 R53 2.06521 -0.00000 0.00000 0.00000 0.00000 2.06522 R54 2.81153 0.00001 -0.00008 0.00006 -0.00002 2.81151 R55 2.64727 -0.00004 0.00010 -0.00002 0.00007 2.64734 R56 2.07624 0.00001 -0.00001 0.00002 0.00001 2.07625 R57 2.57076 0.00009 0.00010 0.00006 0.00015 2.57091 R58 2.30660 -0.00005 -0.00004 -0.00004 -0.00007 2.30653 R59 1.91371 -0.00001 -0.00001 -0.00000 -0.00001 1.91370 R60 1.91245 -0.00001 -0.00001 -0.00000 -0.00002 1.91243 R61 1.91399 0.00002 -0.00002 0.00003 0.00001 1.91401 R62 1.91550 0.00000 -0.00004 0.00001 -0.00003 1.91547 R63 1.83341 -0.00000 0.00000 0.00000 0.00000 1.83341 R64 1.83679 -0.00000 0.00002 -0.00001 0.00002 1.83681 R65 1.84341 0.00002 -0.00002 0.00003 0.00000 1.84341 R66 1.85213 -0.00002 -0.00000 -0.00003 -0.00003 1.85209 R67 3.06172 -0.00011 0.00030 -0.00014 0.00016 3.06188 R68 1.83993 0.00003 0.00000 0.00001 0.00001 1.83994 R69 3.01878 -0.00001 -0.00031 0.00001 -0.00030 3.01848 R70 1.83901 0.00000 -0.00003 0.00001 -0.00002 1.83899 R71 2.78797 0.00006 -0.00001 0.00003 0.00002 2.78799 R72 2.78679 -0.00000 0.00001 -0.00002 -0.00001 2.78678 R73 3.01112 0.00008 0.00030 0.00000 0.00030 3.01142 R74 3.02852 0.00012 -0.00028 -0.00002 -0.00030 3.02822 R75 3.07418 -0.00007 0.00011 -0.00018 -0.00007 3.07410 R76 3.10193 -0.00019 0.00003 0.00003 0.00006 3.10199 A1 2.08383 -0.00001 -0.00004 -0.00001 -0.00005 2.08378 A2 2.11664 0.00000 0.00004 0.00000 0.00004 2.11668 A3 2.08263 0.00001 -0.00000 0.00001 0.00001 2.08264 A4 2.09066 0.00001 -0.00001 0.00003 0.00002 2.09069 A5 2.11976 -0.00002 -0.00009 0.00002 -0.00007 2.11969 A6 2.07250 0.00001 0.00010 -0.00005 0.00005 2.07255 A7 2.09349 -0.00000 0.00004 -0.00000 0.00003 2.09353 A8 2.16051 0.00000 -0.00011 0.00003 -0.00008 2.16043 A9 2.02914 -0.00000 0.00007 -0.00002 0.00005 2.02919 A10 2.09902 -0.00002 -0.00010 0.00002 -0.00008 2.09894 A11 2.16695 -0.00000 -0.00005 -0.00001 -0.00006 2.16689 A12 2.01712 0.00002 0.00014 -0.00001 0.00014 2.01725 A13 2.23814 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0.07005 0.00001 -0.00324 -0.00076 -0.00401 0.06604 D155 -1.93424 -0.00002 -0.00325 -0.00067 -0.00392 -1.93817 D156 2.21929 -0.00000 -0.00323 -0.00079 -0.00402 2.21527 D157 -1.03211 -0.00004 -0.00057 -0.00127 -0.00184 -1.03395 D158 2.19096 -0.00011 -0.00299 -0.00124 -0.00422 2.18674 D159 1.05901 -0.00005 -0.00060 -0.00121 -0.00181 1.05720 D160 -2.00110 -0.00011 -0.00302 -0.00118 -0.00419 -2.00529 D161 3.13684 0.00002 -0.00047 -0.00134 -0.00180 3.13504 D162 0.07673 -0.00005 -0.00288 -0.00130 -0.00419 0.07254 D163 -0.13521 -0.00002 0.00037 0.00046 0.00084 -0.13437 D164 -2.32317 0.00009 0.00026 0.00041 0.00066 -2.32250 D165 1.93519 -0.00001 0.00014 0.00050 0.00063 1.93582 D166 0.67929 -0.00003 -0.00069 -0.00052 -0.00121 0.67809 D167 -2.53732 0.00000 -0.00064 -0.00045 -0.00109 -2.53842 D168 2.69695 -0.00006 -0.00061 -0.00039 -0.00100 2.69596 D169 -0.51966 -0.00003 -0.00057 -0.00032 -0.00089 -0.52055 D170 -1.49410 -0.00002 -0.00056 -0.00042 -0.00098 -1.49508 D171 1.57247 0.00001 -0.00052 -0.00035 -0.00087 1.57160 D172 -0.88061 0.00003 0.00038 0.00002 0.00040 -0.88021 D173 -3.02948 0.00012 0.00043 -0.00008 0.00035 -3.02913 D174 1.21419 0.00004 0.00029 -0.00000 0.00029 1.21447 D175 -3.01157 0.00002 0.00041 0.00006 0.00048 -3.01109 D176 -0.34572 -0.00005 0.00013 -0.00045 -0.00032 -0.34604 D177 0.15442 0.00002 0.00025 0.00039 0.00064 0.15507 D178 2.82027 -0.00006 -0.00004 -0.00012 -0.00015 2.82012 D179 -2.80846 -0.00002 -0.00597 -0.00081 -0.00678 -2.81525 D180 1.19999 -0.00017 -0.00561 -0.00087 -0.00649 1.19350 D181 -0.58824 0.00015 -0.00569 -0.00091 -0.00660 -0.59484 D182 -0.47831 -0.00001 -0.00676 -0.00275 -0.00951 -0.48782 D183 -2.74246 0.00012 -0.00667 -0.00275 -0.00942 -2.75188 D184 1.72486 -0.00017 -0.00687 -0.00270 -0.00957 1.71529 D185 1.84314 0.00008 0.00051 0.00016 0.00067 1.84381 D186 -0.37736 -0.00000 0.00113 0.00026 0.00139 -0.37597 D187 -2.62084 0.00013 0.00108 0.00029 0.00136 -2.61948 D188 2.16607 -0.00005 -0.00066 -0.00004 -0.00070 2.16537 D189 -0.10978 0.00009 -0.00067 0.00000 -0.00067 -0.11044 D190 -2.32109 -0.00015 -0.00045 0.00008 -0.00037 -2.32146 D191 -1.97315 0.00001 0.00341 0.00125 0.00466 -1.96849 D192 0.17022 0.00012 0.00354 0.00108 0.00462 0.17484 D193 2.40062 -0.00001 0.00363 0.00118 0.00481 2.40543 D194 3.06146 0.00015 -0.00191 -0.00030 -0.00221 3.05925 D195 -0.99064 0.00004 -0.00166 -0.00017 -0.00184 -0.99248 D196 1.23549 0.00033 -0.00162 -0.00012 -0.00174 1.23375 Item Value Threshold Converged? Maximum Force 0.000558 0.002500 YES RMS Force 0.000077 0.001667 YES Maximum Displacement 0.017659 0.010000 NO RMS Displacement 0.003598 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H28N7O14P2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.385074 -4.099379 0.158273 2 6 0 1.860876 -3.368694 1.246478 3 6 0 0.183145 -3.742268 -0.425912 4 6 0 -0.064593 -1.944941 1.098566 5 6 0 4.941335 -1.494664 1.290333 6 6 0 2.947095 0.494527 -2.031422 7 6 0 -0.188942 3.613723 -0.974389 8 6 0 -4.919205 -1.053318 0.618677 9 6 0 1.142892 -2.256885 1.705664 10 6 0 3.918111 -1.180081 -1.157191 11 6 0 4.514184 -2.405153 -0.794299 12 6 0 3.916477 -0.189807 -0.169685 13 6 0 1.206306 3.632480 -0.388330 14 6 0 -3.848196 -1.465009 -0.371188 15 6 0 2.286898 4.049748 -1.395608 16 6 0 -4.081596 -2.787770 -1.142641 17 6 0 3.550190 3.421437 -0.761478 18 6 0 -2.665213 -3.468994 -1.110939 19 6 0 3.005036 2.149211 -0.075938 20 6 0 -1.791153 -2.301779 -0.607577 21 6 0 1.711994 -1.485827 2.881808 22 7 0 4.546858 -3.484086 -1.631131 23 7 0 1.279831 -0.205361 3.038374 24 7 0 5.014658 -2.540047 0.446920 25 7 0 4.408504 -0.287934 1.068751 26 7 0 3.302995 -0.732820 -2.315822 27 7 0 3.290936 0.900157 -0.750631 28 7 0 -0.524393 -2.694821 0.066473 29 8 0 2.353295 5.463958 -1.466758 30 8 0 -4.523070 -2.617298 -2.478148 31 8 0 4.031235 4.268250 0.257875 32 8 0 -2.270066 -3.986552 -2.346919 33 8 0 -1.062166 1.369893 1.705595 34 8 0 -5.627555 2.426071 1.436730 35 8 0 2.495427 -2.045841 3.631732 36 8 0 -1.588906 0.885026 -0.761614 37 8 0 -5.018930 1.500857 -0.953773 38 8 0 1.579224 2.310844 0.012359 39 8 0 -2.607955 -1.659248 0.331859 40 8 0 -1.186844 3.349555 0.046731 41 8 0 -4.558786 0.185685 1.269643 42 8 0 -3.228428 2.267924 0.826224 43 15 0 -1.732385 1.877512 0.320522 44 15 0 -4.674954 1.574313 0.478369 45 1 0 1.944793 -4.933716 -0.246957 46 1 0 2.792614 -3.627096 1.737672 47 1 0 -0.245499 -4.250587 -1.282440 48 1 0 -0.703631 -1.126204 1.402285 49 1 0 5.358821 -1.659830 2.279781 50 1 0 2.420434 1.153732 -2.708587 51 1 0 -0.432923 4.602450 -1.368838 52 1 0 -0.274776 2.863392 -1.765186 53 1 0 -5.011962 -1.781272 1.426991 54 1 0 -5.878071 -0.954962 0.101483 55 1 0 1.241089 4.319027 0.468000 56 1 0 -3.705467 -0.650117 -1.095583 57 1 0 2.080662 3.608714 -2.381225 58 1 0 -4.820227 -3.431165 -0.657253 59 1 0 4.333014 3.183647 -1.495452 60 1 0 -2.655809 -4.259101 -0.348752 61 1 0 3.446546 2.060535 0.919834 62 1 0 -1.513597 -1.623359 -1.426028 63 1 0 5.218580 -4.202221 -1.389050 64 1 0 4.431440 -3.300555 -2.619651 65 1 0 1.760190 0.324469 3.755588 66 1 0 0.858265 0.327991 2.286544 67 1 0 2.740398 5.724768 -2.317295 68 1 0 -4.297097 -1.726022 -2.793328 69 1 0 3.864205 5.182012 -0.039990 70 1 0 -2.973094 -3.740942 -2.984094 71 1 0 -1.385194 1.854383 2.485930 72 1 0 -6.075439 3.146718 0.960191 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0882369 0.0601638 0.0438305 724 basis functions, 1392 primitive gaussians, 724 cartesian basis functions 172 alpha electrons 172 beta electrons nuclear repulsion energy 6713.0598824082 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -2936.12149773 A.U. after 8 cycles Convg = 0.7531D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000475826 RMS 0.000054404 Step number 69 out of a maximum of 413 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.78D+00 RLast= 2.70D-02 DXMaxT set to 6.17D-01 Eigenvalues --- 0.00113 0.00152 0.00166 0.00340 0.00385 Eigenvalues --- 0.00422 0.00484 0.00613 0.00726 0.00839 Eigenvalues --- 0.00871 0.01086 0.01250 0.01341 0.01399 Eigenvalues --- 0.01485 0.01685 0.01902 0.01981 0.02006 Eigenvalues --- 0.02046 0.02095 0.02112 0.02160 0.02211 Eigenvalues --- 0.02244 0.02268 0.02326 0.02345 0.02531 Eigenvalues --- 0.02640 0.02748 0.02834 0.02875 0.03060 Eigenvalues --- 0.03130 0.03205 0.03274 0.03446 0.03640 Eigenvalues --- 0.03766 0.03823 0.03870 0.04178 0.04296 Eigenvalues --- 0.04352 0.04542 0.04710 0.04828 0.04970 Eigenvalues --- 0.05063 0.05301 0.05434 0.05549 0.05592 Eigenvalues --- 0.05747 0.05787 0.05875 0.05934 0.06033 Eigenvalues --- 0.06178 0.06316 0.06391 0.06733 0.06992 Eigenvalues --- 0.07054 0.07948 0.08221 0.08349 0.08521 Eigenvalues --- 0.08769 0.09103 0.10116 0.10594 0.11683 Eigenvalues --- 0.11965 0.12049 0.13351 0.13821 0.14099 Eigenvalues --- 0.14154 0.14563 0.14690 0.14991 0.15342 Eigenvalues --- 0.15709 0.15889 0.15945 0.15978 0.15993 Eigenvalues --- 0.16013 0.16017 0.16028 0.16048 0.16062 Eigenvalues --- 0.16120 0.16183 0.16257 0.16330 0.16906 Eigenvalues --- 0.17151 0.17388 0.18226 0.18789 0.19090 Eigenvalues --- 0.19230 0.19600 0.19767 0.20194 0.20826 Eigenvalues --- 0.21016 0.22057 0.22131 0.22774 0.23188 Eigenvalues --- 0.23600 0.23709 0.23754 0.24143 0.24245 Eigenvalues --- 0.24799 0.24942 0.25019 0.25111 0.25247 Eigenvalues --- 0.25443 0.25702 0.25909 0.26302 0.27726 Eigenvalues --- 0.27803 0.28153 0.28928 0.29038 0.30231 Eigenvalues --- 0.31483 0.33199 0.33867 0.33997 0.34122 Eigenvalues --- 0.34187 0.34205 0.34232 0.34236 0.34275 Eigenvalues --- 0.34341 0.34355 0.34881 0.35510 0.35943 Eigenvalues --- 0.37174 0.38153 0.38761 0.39056 0.39390 Eigenvalues --- 0.39965 0.40309 0.40815 0.41147 0.41452 Eigenvalues --- 0.41754 0.43158 0.43590 0.43694 0.43779 Eigenvalues --- 0.43912 0.44003 0.44181 0.44583 0.44779 Eigenvalues --- 0.45036 0.45797 0.47777 0.49190 0.49468 Eigenvalues --- 0.50463 0.50861 0.51193 0.51236 0.51344 Eigenvalues --- 0.51617 0.51926 0.52845 0.53473 0.54334 Eigenvalues --- 0.54909 0.55636 0.56010 0.57447 0.60897 Eigenvalues --- 0.61037 0.61302 0.62399 0.63226 0.65057 Eigenvalues --- 0.65826 0.71940 0.76861 0.78380 0.79500 Eigenvalues --- 0.84651 0.93984 0.94743 0.98462 0.99030 Eigenvalues --- 0.99746 1.03114 1.27485 1.88504 6.95530 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.196 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.45954 -1.39776 -1.33481 0.99757 0.71973 DIIS coeff's: -0.34363 -0.23728 0.16082 -0.06839 0.10129 DIIS coeff's: -0.08112 0.06811 0.00451 -0.03797 -0.02028 DIIS coeff's: 0.01462 0.00409 0.03056 -0.04285 0.00460 DIIS coeff's: -0.00830 0.01795 -0.01509 0.01659 -0.02142 DIIS coeff's: 0.00553 0.00069 0.00268 Cosine: 0.874 > 0.500 Length: 1.372 GDIIS step was calculated using 28 of the last 36 vectors. Iteration 1 RMS(Cart)= 0.00427833 RMS(Int)= 0.00000606 Iteration 2 RMS(Cart)= 0.00001557 RMS(Int)= 0.00000159 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000159 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63512 0.00001 0.00003 -0.00002 0.00001 2.63513 R2 2.61400 -0.00002 -0.00001 -0.00001 -0.00002 2.61398 R3 2.04721 0.00000 0.00001 0.00001 0.00002 2.04722 R4 2.64729 -0.00001 -0.00008 0.00001 -0.00007 2.64722 R5 2.04944 0.00000 0.00001 0.00001 0.00002 2.04947 R6 2.56349 0.00001 0.00007 -0.00003 0.00004 2.56353 R7 2.04908 -0.00000 -0.00002 -0.00001 -0.00002 2.04906 R8 2.62114 0.00001 0.00006 -0.00001 0.00006 2.62119 R9 2.56262 -0.00003 0.00001 -0.00004 -0.00003 2.56259 R10 2.04488 0.00001 0.00004 0.00003 0.00007 2.04495 R11 2.54205 -0.00001 -0.00005 -0.00001 -0.00007 2.54198 R12 2.52772 -0.00000 0.00006 -0.00003 0.00004 2.52776 R13 2.05328 -0.00000 0.00003 -0.00001 0.00002 2.05330 R14 2.47397 -0.00001 -0.00004 0.00002 -0.00003 2.47395 R15 2.62065 0.00004 0.00011 0.00002 0.00013 2.62078 R16 2.04447 0.00000 0.00001 -0.00002 -0.00000 2.04446 R17 2.86001 0.00005 0.00021 -0.00006 0.00015 2.86015 R18 2.74387 -0.00012 -0.00010 -0.00012 -0.00022 2.74364 R19 2.06378 0.00001 0.00001 0.00002 0.00004 2.06382 R20 2.06640 -0.00000 -0.00004 0.00002 -0.00002 2.06638 R21 2.86366 -0.00003 -0.00011 0.00010 -0.00001 2.86365 R22 2.73115 -0.00008 -0.00014 -0.00004 -0.00019 2.73097 R23 2.06309 0.00000 0.00001 -0.00001 0.00001 2.06309 R24 2.06715 0.00000 0.00002 -0.00000 0.00001 2.06716 R25 2.86699 0.00003 0.00002 0.00006 0.00007 2.86706 R26 2.66431 0.00000 -0.00001 0.00005 0.00004 2.66435 R27 2.64279 -0.00003 -0.00004 -0.00002 -0.00006 2.64273 R28 2.61905 0.00004 0.00004 0.00004 0.00007 2.61913 R29 2.58102 -0.00002 -0.00008 -0.00002 -0.00010 2.58092 R30 2.54187 -0.00002 -0.00007 0.00001 -0.00006 2.54181 R31 2.52506 0.00001 0.00002 -0.00002 0.00001 2.52507 R32 2.61631 -0.00001 -0.00005 0.00002 -0.00003 2.61628 R33 2.90084 -0.00000 0.00019 -0.00010 0.00009 2.90093 R34 2.70326 -0.00001 -0.00017 0.00002 -0.00015 2.70311 R35 2.07514 0.00002 -0.00001 0.00005 0.00005 2.07519 R36 2.92713 0.00001 -0.00014 0.00007 -0.00008 2.92705 R37 2.71897 0.00001 0.00002 0.00008 0.00010 2.71907 R38 2.07798 -0.00000 -0.00004 0.00002 -0.00002 2.07797 R39 2.92316 -0.00004 -0.00006 0.00000 -0.00006 2.92310 R40 2.67879 0.00001 0.00005 0.00001 0.00006 2.67885 R41 2.07740 -0.00001 -0.00004 0.00000 -0.00004 2.07736 R42 2.97067 0.00000 0.00018 -0.00001 0.00017 2.97084 R43 2.67751 -0.00002 -0.00011 -0.00000 -0.00012 2.67739 R44 2.06589 0.00000 0.00001 0.00001 0.00002 2.06591 R45 2.91883 -0.00003 0.00001 0.00005 0.00006 2.91889 R46 2.66416 -0.00004 -0.00015 0.00001 -0.00014 2.66402 R47 2.07705 -0.00000 0.00002 -0.00002 -0.00000 2.07704 R48 2.91517 -0.00004 -0.00015 -0.00007 -0.00022 2.91495 R49 2.63998 0.00003 0.00013 -0.00002 0.00011 2.64008 R50 2.07465 -0.00001 0.00007 -0.00004 0.00003 2.07468 R51 2.73657 -0.00003 -0.00015 0.00005 -0.00011 2.73647 R52 2.71678 0.00008 0.00030 -0.00010 0.00020 2.71698 R53 2.06522 -0.00000 -0.00000 -0.00000 -0.00001 2.06521 R54 2.81151 0.00003 -0.00004 0.00018 0.00014 2.81165 R55 2.64734 -0.00004 0.00002 -0.00003 -0.00001 2.64733 R56 2.07625 0.00000 0.00005 -0.00003 0.00002 2.07627 R57 2.57091 0.00007 0.00019 0.00010 0.00029 2.57120 R58 2.30653 -0.00004 -0.00010 -0.00003 -0.00013 2.30640 R59 1.91370 -0.00001 -0.00001 -0.00001 -0.00002 1.91368 R60 1.91243 -0.00001 -0.00000 -0.00002 -0.00002 1.91241 R61 1.91401 0.00002 0.00006 0.00000 0.00006 1.91407 R62 1.91547 0.00001 -0.00005 0.00004 -0.00001 1.91546 R63 1.83341 -0.00000 0.00001 -0.00000 0.00001 1.83341 R64 1.83681 -0.00000 0.00001 0.00001 0.00002 1.83682 R65 1.84341 0.00001 0.00002 0.00002 0.00004 1.84346 R66 1.85209 -0.00001 -0.00001 -0.00003 -0.00004 1.85205 R67 3.06188 -0.00020 -0.00013 -0.00016 -0.00029 3.06159 R68 1.83994 0.00002 0.00003 0.00001 0.00004 1.83998 R69 3.01848 0.00008 -0.00028 0.00014 -0.00015 3.01833 R70 1.83899 0.00001 -0.00003 0.00003 -0.00000 1.83899 R71 2.78799 0.00004 0.00012 -0.00004 0.00009 2.78808 R72 2.78678 -0.00001 -0.00004 0.00000 -0.00004 2.78674 R73 3.01142 -0.00000 0.00026 0.00003 0.00029 3.01171 R74 3.02822 0.00016 -0.00021 0.00013 -0.00007 3.02815 R75 3.07410 -0.00008 -0.00044 -0.00001 -0.00045 3.07366 R76 3.10199 -0.00012 -0.00024 0.00005 -0.00019 3.10180 A1 2.08378 -0.00001 -0.00005 -0.00002 -0.00007 2.08371 A2 2.11668 -0.00000 0.00002 -0.00001 0.00001 2.11669 A3 2.08264 0.00001 0.00003 0.00003 0.00006 2.08270 A4 2.09069 0.00001 0.00002 0.00001 0.00002 2.09071 A5 2.11969 -0.00001 -0.00006 0.00000 -0.00006 2.11963 A6 2.07255 0.00000 0.00005 -0.00001 0.00004 2.07259 A7 2.09353 -0.00000 0.00001 0.00003 0.00004 2.09356 A8 2.16043 0.00001 -0.00005 0.00001 -0.00005 2.16039 A9 2.02919 -0.00000 0.00005 -0.00004 0.00001 2.02920 A10 2.09894 -0.00001 -0.00012 0.00002 -0.00010 2.09884 A11 2.16689 -0.00000 -0.00003 -0.00009 -0.00012 2.16677 A12 2.01725 0.00001 0.00014 0.00007 0.00022 2.01747 A13 2.23818 -0.00000 0.00002 0.00001 0.00003 2.23821 A14 2.01737 0.00000 0.00004 -0.00001 0.00003 2.01740 A15 2.02756 0.00000 -0.00006 0.00000 -0.00006 2.02750 A16 1.99045 -0.00001 -0.00003 -0.00003 -0.00006 1.99039 A17 2.17438 0.00001 0.00019 -0.00003 0.00016 2.17454 A18 2.11829 -0.00001 -0.00016 0.00006 -0.00011 2.11818 A19 1.94284 0.00013 -0.00006 -0.00000 -0.00006 1.94278 A20 1.91197 -0.00013 -0.00026 -0.00003 -0.00029 1.91168 A21 1.94004 0.00005 0.00002 0.00002 0.00003 1.94007 A22 1.83919 -0.00006 0.00013 0.00023 0.00035 1.83954 A23 1.90688 -0.00002 0.00013 -0.00012 0.00001 1.90690 A24 1.92036 0.00001 0.00006 -0.00009 -0.00003 1.92033 A25 1.92929 0.00019 0.00014 0.00014 0.00027 1.92957 A26 1.94178 -0.00010 -0.00014 -0.00000 -0.00015 1.94163 A27 1.91252 0.00001 0.00006 -0.00013 -0.00007 1.91245 A28 1.83312 -0.00002 0.00002 0.00003 0.00005 1.83317 A29 1.93315 -0.00009 -0.00010 0.00004 -0.00006 1.93309 A30 1.91297 0.00002 0.00001 -0.00006 -0.00005 1.91292 A31 2.07282 -0.00000 0.00008 -0.00002 0.00006 2.07288 A32 2.05467 -0.00001 -0.00001 -0.00004 -0.00004 2.05463 A33 2.15504 0.00001 -0.00007 0.00005 -0.00001 2.15502 A34 2.01975 0.00000 0.00006 -0.00003 0.00003 2.01977 A35 2.32296 -0.00000 -0.00007 0.00004 -0.00003 2.32294 A36 1.94043 0.00000 0.00001 -0.00001 0.00000 1.94043 A37 2.13982 -0.00002 -0.00008 -0.00001 -0.00009 2.13973 A38 2.07368 -0.00000 -0.00005 0.00001 -0.00004 2.07364 A39 2.06833 0.00002 0.00014 0.00001 0.00014 2.06847 A40 2.21682 -0.00000 -0.00000 0.00002 0.00001 2.21684 A41 1.83557 0.00001 0.00001 0.00001 0.00002 1.83560 A42 2.23077 -0.00001 -0.00001 -0.00003 -0.00004 2.23073 A43 1.98039 -0.00008 -0.00045 0.00004 -0.00041 1.97998 A44 1.91489 0.00011 0.00042 -0.00006 0.00036 1.91525 A45 1.91657 -0.00003 -0.00009 -0.00009 -0.00018 1.91639 A46 1.82495 -0.00000 0.00022 0.00008 0.00031 1.82526 A47 1.89595 0.00001 -0.00004 -0.00001 -0.00005 1.89590 A48 1.92937 -0.00000 -0.00004 0.00003 -0.00001 1.92936 A49 2.03849 -0.00005 -0.00015 -0.00001 -0.00015 2.03834 A50 1.90362 -0.00002 0.00011 0.00004 0.00015 1.90377 A51 1.89729 0.00005 0.00017 -0.00001 0.00015 1.89744 A52 1.83170 0.00000 -0.00011 0.00004 -0.00008 1.83162 A53 1.90107 -0.00000 -0.00001 -0.00006 -0.00006 1.90101 A54 1.88604 0.00002 -0.00001 0.00001 -0.00000 1.88604 A55 1.76755 0.00002 0.00023 -0.00011 0.00012 1.76767 A56 1.91462 -0.00000 -0.00018 -0.00003 -0.00021 1.91441 A57 1.92538 0.00000 0.00006 0.00013 0.00019 1.92557 A58 1.96877 -0.00005 -0.00007 -0.00000 -0.00007 1.96870 A59 1.93671 0.00003 -0.00000 0.00000 -0.00000 1.93671 A60 1.94339 0.00000 -0.00002 0.00001 -0.00002 1.94337 A61 1.79697 -0.00002 0.00000 -0.00003 -0.00004 1.79693 A62 1.99725 -0.00000 0.00002 0.00003 0.00005 1.99730 A63 1.96412 0.00001 -0.00007 -0.00010 -0.00016 1.96395 A64 1.93038 0.00003 0.00039 -0.00008 0.00031 1.93069 A65 1.92279 -0.00001 -0.00024 0.00008 -0.00015 1.92263 A66 1.85333 -0.00001 -0.00010 0.00010 -0.00000 1.85333 A67 1.80109 0.00000 -0.00005 -0.00001 -0.00006 1.80104 A68 1.90826 -0.00002 0.00009 -0.00009 -0.00000 1.90825 A69 1.97771 0.00002 0.00006 0.00001 0.00007 1.97778 A70 1.86948 0.00002 0.00015 0.00012 0.00028 1.86975 A71 1.94934 -0.00002 -0.00025 -0.00005 -0.00031 1.94903 A72 1.94955 -0.00000 0.00001 0.00002 0.00003 1.94957 A73 1.76115 0.00001 0.00009 0.00010 0.00019 1.76134 A74 1.97964 0.00003 -0.00002 0.00005 0.00004 1.97968 A75 1.91091 -0.00002 -0.00026 0.00017 -0.00009 1.91082 A76 1.99186 -0.00002 -0.00043 -0.00022 -0.00064 1.99122 A77 1.88930 0.00000 0.00032 0.00001 0.00033 1.88964 A78 1.92322 0.00000 0.00027 -0.00009 0.00018 1.92341 A79 2.01969 -0.00011 0.00012 0.00008 0.00020 2.01990 A80 1.85948 -0.00000 0.00003 -0.00003 0.00000 1.85949 A81 1.90567 0.00002 -0.00011 0.00003 -0.00008 1.90559 A82 1.89799 0.00010 -0.00027 0.00015 -0.00012 1.89787 A83 1.84914 0.00001 0.00020 -0.00013 0.00006 1.84921 A84 1.93245 -0.00001 0.00003 -0.00011 -0.00009 1.93237 A85 2.01570 -0.00005 0.00010 -0.00014 -0.00004 2.01566 A86 1.80852 0.00002 0.00024 0.00011 0.00035 1.80887 A87 1.94687 -0.00000 -0.00034 0.00005 -0.00030 1.94657 A88 1.88997 -0.00001 -0.00003 0.00008 0.00004 1.89002 A89 1.86035 0.00003 0.00003 -0.00009 -0.00006 1.86029 A90 1.94295 0.00001 0.00001 0.00000 0.00002 1.94297 A91 2.03577 -0.00002 -0.00020 0.00002 -0.00018 2.03559 A92 2.07590 0.00002 0.00019 -0.00005 0.00014 2.07604 A93 2.17126 0.00000 0.00001 0.00003 0.00004 2.17130 A94 2.01484 0.00001 0.00015 0.00004 0.00019 2.01503 A95 2.04035 -0.00001 0.00012 0.00002 0.00015 2.04049 A96 2.02389 0.00001 0.00012 0.00008 0.00021 2.02410 A97 2.00776 -0.00002 -0.00022 -0.00013 -0.00036 2.00740 A98 2.14361 -0.00000 -0.00034 -0.00014 -0.00050 2.14311 A99 2.03445 -0.00000 -0.00028 -0.00008 -0.00037 2.03409 A100 2.07184 0.00001 0.00005 -0.00001 0.00003 2.07188 A101 1.94601 -0.00000 -0.00006 0.00001 -0.00005 1.94595 A102 1.81480 -0.00000 0.00000 0.00002 0.00002 1.81482 A103 1.84345 -0.00000 0.00001 0.00001 0.00002 1.84347 A104 2.25703 0.00001 -0.00020 0.00009 -0.00012 2.25692 A105 2.18064 -0.00000 0.00035 -0.00012 0.00022 2.18086 A106 2.12514 0.00001 0.00004 -0.00001 0.00003 2.12517 A107 2.07559 -0.00001 -0.00003 0.00003 0.00001 2.07560 A108 2.07993 -0.00000 -0.00001 -0.00003 -0.00004 2.07990 A109 1.90803 0.00001 -0.00001 0.00006 0.00005 1.90808 A110 1.92146 -0.00000 -0.00013 0.00003 -0.00010 1.92136 A111 1.85818 -0.00000 -0.00004 0.00003 -0.00001 1.85817 A112 1.85402 -0.00000 0.00012 -0.00010 0.00002 1.85404 A113 1.97358 0.00004 0.00085 0.00011 0.00095 1.97453 A114 1.95580 -0.00000 0.00077 -0.00010 0.00067 1.95646 A115 1.92326 -0.00003 0.00019 -0.00003 0.00017 1.92343 A116 1.80990 0.00000 -0.00015 0.00004 -0.00011 1.80979 A117 2.12253 0.00035 -0.00049 -0.00003 -0.00052 2.12200 A118 2.09717 -0.00002 0.00032 -0.00011 0.00021 2.09738 A119 2.26938 0.00048 -0.00009 -0.00001 -0.00010 2.26928 A120 1.95630 -0.00003 -0.00060 -0.00007 -0.00067 1.95563 A121 1.86990 0.00004 -0.00032 0.00006 -0.00026 1.86963 A122 1.76181 0.00010 0.00114 -0.00008 0.00106 1.76288 A123 2.05116 0.00006 0.00015 -0.00002 0.00013 2.05129 A124 2.07020 0.00006 -0.00019 0.00012 -0.00007 2.07013 A125 1.71788 -0.00025 -0.00001 -0.00000 -0.00001 1.71786 A126 2.06023 0.00002 0.00028 0.00008 0.00036 2.06059 A127 1.78141 -0.00016 -0.00062 -0.00016 -0.00078 1.78063 A128 1.74475 -0.00010 0.00048 0.00005 0.00053 1.74527 A129 2.04124 0.00002 0.00015 0.00001 0.00016 2.04140 A130 2.01794 -0.00003 -0.00043 -0.00005 -0.00048 2.01746 A131 1.76974 0.00024 0.00015 0.00006 0.00021 1.76995 D1 -0.03836 -0.00000 0.00006 -0.00022 -0.00016 -0.03852 D2 3.12796 0.00000 -0.00012 -0.00014 -0.00026 3.12770 D3 3.08921 0.00000 -0.00024 0.00012 -0.00012 3.08909 D4 -0.02765 0.00000 -0.00042 0.00020 -0.00022 -0.02787 D5 -0.00719 -0.00001 -0.00042 0.00039 -0.00003 -0.00723 D6 3.12531 0.00001 -0.00033 0.00012 -0.00021 3.12510 D7 -3.13504 -0.00001 -0.00013 0.00006 -0.00007 -3.13511 D8 -0.00254 0.00001 -0.00004 -0.00021 -0.00025 -0.00279 D9 0.05059 0.00001 0.00023 0.00002 0.00025 0.05084 D10 -3.12873 0.00000 0.00042 -0.00007 0.00034 -3.12838 D11 -3.11507 0.00000 0.00040 -0.00006 0.00035 -3.11472 D12 -0.01120 0.00000 0.00059 -0.00015 0.00044 -0.01076 D13 0.04128 0.00001 0.00051 -0.00036 0.00014 0.04142 D14 3.10594 0.00003 0.00071 -0.00048 0.00023 3.10617 D15 -3.09189 -0.00000 0.00042 -0.00011 0.00031 -3.09158 D16 -0.02723 0.00002 0.00063 -0.00023 0.00039 -0.02684 D17 -0.01782 -0.00000 -0.00016 0.00001 -0.00015 -0.01797 D18 -3.11938 -0.00000 -0.00036 0.00011 -0.00025 -3.11963 D19 3.10766 -0.00001 -0.00040 0.00002 -0.00039 3.10727 D20 0.00610 -0.00001 -0.00060 0.00012 -0.00048 0.00562 D21 -0.02849 -0.00001 -0.00021 0.00016 -0.00005 -0.02854 D22 -3.09297 -0.00002 -0.00041 0.00028 -0.00013 -3.09310 D23 3.12788 0.00001 0.00002 0.00016 0.00017 3.12806 D24 0.06341 -0.00001 -0.00019 0.00027 0.00008 0.06349 D25 0.01143 -0.00001 -0.00017 -0.00012 -0.00028 0.01115 D26 3.13939 -0.00000 0.00016 -0.00011 0.00005 3.13944 D27 -0.00637 0.00000 -0.00012 0.00025 0.00013 -0.00624 D28 -3.13426 -0.00000 -0.00045 0.00024 -0.00020 -3.13446 D29 0.00352 -0.00000 -0.00040 0.00016 -0.00024 0.00328 D30 -3.12544 -0.00001 0.00028 0.00022 0.00050 -3.12494 D31 -0.00963 -0.00000 0.00054 -0.00004 0.00051 -0.00912 D32 -3.08392 -0.00003 -0.00166 0.00015 -0.00151 -3.08543 D33 3.11978 0.00001 -0.00011 -0.00009 -0.00020 3.11958 D34 0.04549 -0.00002 -0.00231 0.00009 -0.00222 0.04327 D35 -3.03799 0.00012 -0.00023 -0.00012 -0.00035 -3.03834 D36 1.21128 0.00010 -0.00051 -0.00022 -0.00073 1.21055 D37 -0.91263 0.00005 -0.00067 -0.00016 -0.00083 -0.91346 D38 -1.01091 0.00004 -0.00027 0.00014 -0.00014 -1.01105 D39 -3.04483 0.00003 -0.00055 0.00004 -0.00051 -3.04534 D40 1.11445 -0.00002 -0.00071 0.00009 -0.00062 1.11383 D41 1.11508 0.00001 -0.00037 0.00002 -0.00035 1.11473 D42 -0.91884 -0.00001 -0.00065 -0.00008 -0.00072 -0.91956 D43 -3.04274 -0.00005 -0.00081 -0.00003 -0.00083 -3.04357 D44 -1.65911 -0.00020 -0.00231 -0.00045 -0.00276 -1.66187 D45 2.55282 -0.00009 -0.00204 -0.00054 -0.00258 2.55024 D46 0.49009 -0.00006 -0.00224 -0.00051 -0.00274 0.48735 D47 3.13022 0.00002 0.00139 -0.00011 0.00128 3.13150 D48 1.05835 0.00006 0.00155 -0.00018 0.00137 1.05972 D49 -0.99428 0.00002 0.00141 -0.00021 0.00120 -0.99308 D50 1.10059 -0.00001 0.00137 -0.00023 0.00114 1.10173 D51 -0.97128 0.00003 0.00153 -0.00030 0.00123 -0.97005 D52 -3.02391 -0.00001 0.00138 -0.00032 0.00106 -3.02285 D53 -1.01762 0.00003 0.00141 -0.00006 0.00134 -1.01628 D54 -3.08949 0.00007 0.00157 -0.00013 0.00143 -3.08806 D55 1.14107 0.00003 0.00142 -0.00016 0.00127 1.14233 D56 1.30566 0.00014 -0.00117 -0.00008 -0.00125 1.30441 D57 -2.88143 0.00010 -0.00125 0.00000 -0.00125 -2.88268 D58 -0.81756 0.00006 -0.00128 -0.00003 -0.00131 -0.81887 D59 2.77592 -0.00001 -0.00145 -0.00019 -0.00164 2.77428 D60 -0.38884 0.00000 -0.00142 -0.00002 -0.00143 -0.39027 D61 -0.40532 -0.00001 -0.00125 -0.00029 -0.00154 -0.40687 D62 2.71311 0.00000 -0.00122 -0.00012 -0.00134 2.71177 D63 3.09648 0.00001 -0.00028 0.00019 -0.00008 3.09640 D64 0.01163 -0.00000 -0.00033 0.00012 -0.00021 0.01142 D65 -0.03395 -0.00000 -0.00011 0.00030 0.00019 -0.03376 D66 -3.11880 -0.00002 -0.00016 0.00022 0.00006 -3.11873 D67 -0.00755 -0.00000 0.00003 0.00004 0.00007 -0.00747 D68 3.14057 -0.00002 0.00035 0.00029 0.00064 3.14121 D69 3.12530 0.00001 -0.00010 -0.00004 -0.00014 3.12516 D70 -0.00977 -0.00001 0.00021 0.00021 0.00043 -0.00934 D71 3.13485 0.00002 -0.00006 -0.00033 -0.00039 3.13446 D72 0.00404 0.00001 0.00010 -0.00023 -0.00013 0.00392 D73 2.84123 0.00000 0.00093 0.00004 0.00097 2.84220 D74 0.36778 -0.00001 0.00030 -0.00020 0.00010 0.36788 D75 -0.35694 0.00001 0.00097 0.00012 0.00109 -0.35585 D76 -2.83039 -0.00000 0.00034 -0.00012 0.00022 -2.83017 D77 -0.01345 0.00001 0.00039 -0.00009 0.00031 -0.01315 D78 -3.10065 -0.00000 0.00035 -0.00016 0.00019 -3.10046 D79 0.00452 0.00000 0.00018 -0.00021 -0.00003 0.00449 D80 3.13814 0.00002 -0.00021 -0.00051 -0.00072 3.13742 D81 0.01112 0.00001 -0.00043 -0.00011 -0.00053 0.01058 D82 3.08919 0.00003 0.00163 -0.00027 0.00136 3.09055 D83 -3.12388 -0.00001 -0.00011 0.00015 0.00004 -3.12384 D84 -0.04581 0.00002 0.00195 -0.00001 0.00193 -0.04388 D85 -2.74211 -0.00011 0.00050 -0.00009 0.00041 -2.74170 D86 1.45692 -0.00007 0.00053 -0.00001 0.00052 1.45744 D87 -0.69012 -0.00007 0.00064 -0.00009 0.00055 -0.68956 D88 -0.65607 -0.00003 0.00091 -0.00008 0.00083 -0.65524 D89 -2.74022 0.00002 0.00094 -0.00001 0.00093 -2.73929 D90 1.39593 0.00001 0.00105 -0.00008 0.00097 1.39690 D91 1.40426 -0.00003 0.00095 -0.00000 0.00095 1.40521 D92 -0.67990 0.00002 0.00099 0.00007 0.00106 -0.67884 D93 -2.82693 0.00001 0.00110 -0.00000 0.00109 -2.82584 D94 2.63530 -0.00002 -0.00176 -0.00002 -0.00178 2.63351 D95 0.50571 0.00001 -0.00158 -0.00009 -0.00167 0.50404 D96 -1.53167 0.00001 -0.00163 -0.00014 -0.00177 -1.53344 D97 -2.39797 0.00005 -0.00141 -0.00012 -0.00153 -2.39950 D98 1.78949 0.00003 -0.00190 -0.00001 -0.00191 1.78759 D99 -0.32822 0.00003 -0.00172 -0.00009 -0.00181 -0.33003 D100 -0.28769 0.00001 -0.00144 -0.00005 -0.00149 -0.28918 D101 -2.38341 -0.00002 -0.00193 0.00006 -0.00187 -2.38528 D102 1.78206 -0.00001 -0.00175 -0.00002 -0.00178 1.78029 D103 1.72847 0.00003 -0.00152 -0.00005 -0.00156 1.72690 D104 -0.36726 -0.00000 -0.00200 0.00006 -0.00194 -0.36920 D105 -2.48497 0.00001 -0.00183 -0.00002 -0.00185 -2.48682 D106 2.92786 -0.00008 0.00062 -0.00010 0.00052 2.92837 D107 0.73093 -0.00002 0.00080 -0.00014 0.00067 0.73159 D108 -1.29562 -0.00002 0.00087 -0.00010 0.00078 -1.29484 D109 0.56150 0.00002 -0.00007 0.00021 0.00014 0.56164 D110 -1.42362 0.00000 -0.00025 0.00011 -0.00014 -1.42377 D111 2.67258 0.00001 -0.00037 0.00015 -0.00023 2.67236 D112 2.60653 0.00000 -0.00017 0.00011 -0.00006 2.60647 D113 0.62141 -0.00002 -0.00036 0.00001 -0.00035 0.62106 D114 -1.56557 -0.00001 -0.00048 0.00005 -0.00043 -1.56600 D115 -1.48224 -0.00000 -0.00026 0.00012 -0.00014 -1.48238 D116 2.81582 -0.00002 -0.00044 0.00001 -0.00043 2.81540 D117 0.62884 -0.00001 -0.00057 0.00005 -0.00051 0.62833 D118 -2.73971 0.00000 0.00010 -0.00003 0.00007 -2.73964 D119 1.58746 0.00001 -0.00003 0.00012 0.00009 1.58755 D120 -0.60335 0.00000 0.00004 0.00012 0.00016 -0.60318 D121 -0.20725 0.00001 0.00144 0.00019 0.00163 -0.20562 D122 -2.34507 0.00001 0.00190 0.00036 0.00226 -2.34281 D123 1.78213 0.00001 0.00175 0.00031 0.00206 1.78420 D124 1.93394 0.00001 0.00166 0.00017 0.00183 1.93577 D125 -0.20388 0.00002 0.00213 0.00033 0.00246 -0.20142 D126 -2.35986 0.00001 0.00198 0.00028 0.00226 -2.35760 D127 -2.30567 0.00001 0.00163 0.00029 0.00192 -2.30375 D128 1.83969 0.00001 0.00209 0.00046 0.00255 1.84225 D129 -0.31629 0.00001 0.00194 0.00041 0.00235 -0.31393 D130 0.36510 -0.00001 0.00162 0.00008 0.00169 0.36679 D131 -1.65456 -0.00001 0.00134 0.00016 0.00150 -1.65306 D132 2.54269 -0.00001 0.00147 0.00005 0.00151 2.54420 D133 1.82611 0.00005 -0.00108 -0.00007 -0.00115 1.82496 D134 -0.28591 0.00000 -0.00083 -0.00030 -0.00113 -0.28704 D135 -2.37357 0.00001 -0.00082 -0.00016 -0.00099 -2.37455 D136 -2.44399 0.00004 -0.00094 -0.00012 -0.00106 -2.44505 D137 1.72718 -0.00002 -0.00069 -0.00035 -0.00104 1.72613 D138 -0.36048 -0.00001 -0.00068 -0.00022 -0.00090 -0.36138 D139 -0.30415 0.00004 -0.00098 -0.00005 -0.00103 -0.30519 D140 -2.41617 -0.00002 -0.00073 -0.00028 -0.00101 -2.41719 D141 1.77936 -0.00001 -0.00073 -0.00015 -0.00087 1.77848 D142 -0.61455 0.00002 0.00151 0.00072 0.00223 -0.61232 D143 -2.55484 0.00001 0.00146 0.00070 0.00216 -2.55269 D144 1.58864 0.00002 0.00166 0.00068 0.00234 1.59097 D145 2.72166 -0.00003 -0.00082 -0.00016 -0.00098 2.72068 D146 0.65793 -0.00001 -0.00100 -0.00026 -0.00126 0.65668 D147 -1.43408 -0.00003 -0.00098 -0.00035 -0.00133 -1.43541 D148 -1.43224 -0.00001 -0.00100 -0.00014 -0.00114 -1.43338 D149 2.78722 0.00002 -0.00117 -0.00024 -0.00141 2.78581 D150 0.69521 0.00000 -0.00116 -0.00033 -0.00149 0.69372 D151 0.71604 -0.00002 -0.00070 -0.00040 -0.00109 0.71494 D152 -1.34769 0.00001 -0.00087 -0.00049 -0.00136 -1.34906 D153 2.84348 -0.00001 -0.00086 -0.00058 -0.00144 2.84204 D154 0.06604 0.00001 -0.00362 -0.00058 -0.00421 0.06184 D155 -1.93817 -0.00001 -0.00344 -0.00060 -0.00404 -1.94220 D156 2.21527 0.00001 -0.00376 -0.00039 -0.00416 2.21111 D157 -1.03395 -0.00003 -0.00208 -0.00114 -0.00322 -1.03717 D158 2.18674 -0.00007 -0.00465 -0.00093 -0.00558 2.18116 D159 1.05720 -0.00003 -0.00216 -0.00101 -0.00317 1.05404 D160 -2.00529 -0.00007 -0.00473 -0.00080 -0.00553 -2.01082 D161 3.13504 0.00001 -0.00216 -0.00114 -0.00330 3.13174 D162 0.07254 -0.00003 -0.00473 -0.00093 -0.00566 0.06689 D163 -0.13437 -0.00001 0.00149 0.00027 0.00176 -0.13261 D164 -2.32250 0.00006 0.00149 0.00009 0.00158 -2.32092 D165 1.93582 0.00000 0.00139 0.00023 0.00162 1.93744 D166 0.67809 -0.00002 -0.00153 -0.00032 -0.00185 0.67624 D167 -2.53842 -0.00000 -0.00133 -0.00043 -0.00176 -2.54017 D168 2.69596 -0.00004 -0.00119 -0.00021 -0.00139 2.69456 D169 -0.52055 -0.00002 -0.00098 -0.00032 -0.00131 -0.52185 D170 -1.49508 -0.00001 -0.00117 -0.00021 -0.00138 -1.49646 D171 1.57160 0.00001 -0.00097 -0.00033 -0.00130 1.57031 D172 -0.88021 0.00001 0.00012 0.00027 0.00039 -0.87982 D173 -3.02913 0.00007 -0.00012 0.00033 0.00021 -3.02891 D174 1.21447 0.00003 -0.00014 0.00039 0.00025 1.21472 D175 -3.01109 0.00002 0.00102 0.00024 0.00126 -3.00983 D176 -0.34604 -0.00004 -0.00105 -0.00057 -0.00161 -0.34765 D177 0.15507 0.00001 0.00099 0.00006 0.00104 0.15611 D178 2.82012 -0.00005 -0.00108 -0.00075 -0.00183 2.81828 D179 -2.81525 -0.00001 -0.00790 -0.00056 -0.00847 -2.82371 D180 1.19350 -0.00010 -0.00740 -0.00053 -0.00793 1.18557 D181 -0.59484 0.00011 -0.00771 -0.00051 -0.00822 -0.60306 D182 -0.48782 -0.00001 -0.00928 -0.00177 -0.01105 -0.49887 D183 -2.75188 0.00009 -0.00915 -0.00170 -0.01085 -2.76273 D184 1.71529 -0.00011 -0.00929 -0.00174 -0.01103 1.70426 D185 1.84381 0.00004 0.00087 0.00027 0.00114 1.84495 D186 -0.37597 0.00000 0.00186 0.00033 0.00219 -0.37378 D187 -2.61948 0.00007 0.00202 0.00020 0.00221 -2.61727 D188 2.16537 -0.00003 -0.00017 0.00037 0.00020 2.16557 D189 -0.11044 0.00007 -0.00013 0.00040 0.00027 -0.11018 D190 -2.32146 -0.00010 0.00021 0.00040 0.00061 -2.32085 D191 -1.96849 0.00002 0.00480 0.00103 0.00583 -1.96266 D192 0.17484 0.00010 0.00481 0.00095 0.00576 0.18060 D193 2.40543 0.00002 0.00488 0.00099 0.00587 2.41130 D194 3.05925 0.00009 -0.00261 -0.00042 -0.00303 3.05622 D195 -0.99248 0.00003 -0.00215 -0.00031 -0.00246 -0.99494 D196 1.23375 0.00023 -0.00212 -0.00028 -0.00240 1.23135 Item Value Threshold Converged? Maximum Force 0.000476 0.002500 YES RMS Force 0.000054 0.001667 YES Maximum Displacement 0.024772 0.010000 NO RMS Displacement 0.004278 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H28N7O14P2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.388380 -4.096878 0.161560 2 6 0 1.864902 -3.363795 1.247843 3 6 0 0.185689 -3.741459 -0.422067 4 6 0 -0.061383 -1.941171 1.099063 5 6 0 4.952942 -1.490081 1.285773 6 6 0 2.938889 0.491842 -2.028398 7 6 0 -0.191110 3.612102 -0.974700 8 6 0 -4.918462 -1.056338 0.622819 9 6 0 1.146959 -2.251346 1.705430 10 6 0 3.917936 -1.179758 -1.157275 11 6 0 4.518238 -2.403289 -0.796067 12 6 0 3.918648 -0.188669 -0.170631 13 6 0 1.204004 3.631766 -0.388153 14 6 0 -3.847679 -1.468291 -0.367173 15 6 0 2.284467 4.048124 -1.396018 16 6 0 -4.080223 -2.792556 -1.136215 17 6 0 3.547941 3.420476 -0.761670 18 6 0 -2.662397 -3.471074 -1.106505 19 6 0 3.002994 2.148712 -0.075037 20 6 0 -1.789731 -2.302440 -0.604373 21 6 0 1.717173 -1.477452 2.879222 22 7 0 4.549270 -3.482769 -1.632171 23 7 0 1.285937 -0.196078 3.032194 24 7 0 5.024783 -2.535953 0.442893 25 7 0 4.416520 -0.284657 1.065638 26 7 0 3.296400 -0.734872 -2.313439 27 7 0 3.287442 0.899188 -0.749353 28 7 0 -0.521883 -2.693393 0.069008 29 8 0 2.350734 5.462323 -1.468170 30 8 0 -4.525284 -2.624913 -2.470822 31 8 0 4.029283 4.268281 0.256616 32 8 0 -2.267561 -3.987158 -2.343263 33 8 0 -1.068011 1.367244 1.703110 34 8 0 -5.632455 2.423059 1.432756 35 8 0 2.500575 -2.035771 3.630330 36 8 0 -1.592025 0.884583 -0.764415 37 8 0 -5.022516 1.494059 -0.956162 38 8 0 1.577244 2.310991 0.014784 39 8 0 -2.606574 -1.660074 0.335131 40 8 0 -1.189135 3.348497 0.046278 41 8 0 -4.560255 0.184928 1.270469 42 8 0 -3.232994 2.267995 0.821105 43 15 0 -1.736566 1.876618 0.318056 44 15 0 -4.678556 1.571366 0.475759 45 1 0 1.948092 -4.931766 -0.242562 46 1 0 2.797158 -3.620955 1.738733 47 1 0 -0.243473 -4.251550 -1.277266 48 1 0 -0.700500 -1.122197 1.402110 49 1 0 5.375462 -1.653415 2.273402 50 1 0 2.407159 1.149207 -2.703384 51 1 0 -0.434887 4.600495 -1.370166 52 1 0 -0.276485 2.861103 -1.764900 53 1 0 -5.008829 -1.782624 1.432907 54 1 0 -5.878072 -0.961327 0.106366 55 1 0 1.238315 4.319736 0.467086 56 1 0 -3.706416 -0.654507 -1.093084 57 1 0 2.078171 3.606404 -2.381294 58 1 0 -4.816434 -3.436645 -0.648057 59 1 0 4.330540 3.181843 -1.495608 60 1 0 -2.650627 -4.261471 -0.344629 61 1 0 3.445497 2.060369 0.920320 62 1 0 -1.513596 -1.624401 -1.423636 63 1 0 5.222904 -4.199835 -1.392290 64 1 0 4.429021 -3.300392 -2.620317 65 1 0 1.767912 0.335590 3.747005 66 1 0 0.865802 0.335439 2.278272 67 1 0 2.737588 5.722621 -2.318980 68 1 0 -4.300534 -1.734117 -2.788255 69 1 0 3.860274 5.181716 -0.041214 70 1 0 -2.973628 -3.745955 -2.978729 71 1 0 -1.385434 1.855599 2.483361 72 1 0 -6.074696 3.148122 0.957650 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0883384 0.0601356 0.0438173 724 basis functions, 1392 primitive gaussians, 724 cartesian basis functions 172 alpha electrons 172 beta electrons nuclear repulsion energy 6713.4941152285 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2936.12149991 A.U. after 10 cycles Convg = 0.4561D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000224892 RMS 0.000024094 Step number 70 out of a maximum of 413 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.14D+00 RLast= 3.35D-02 DXMaxT set to 6.17D-01 Eigenvalues --- 0.00116 0.00147 0.00165 0.00339 0.00377 Eigenvalues --- 0.00414 0.00478 0.00575 0.00719 0.00843 Eigenvalues --- 0.00904 0.01100 0.01184 0.01340 0.01394 Eigenvalues --- 0.01476 0.01677 0.01896 0.01981 0.02005 Eigenvalues --- 0.02043 0.02094 0.02109 0.02158 0.02209 Eigenvalues --- 0.02250 0.02262 0.02325 0.02347 0.02523 Eigenvalues --- 0.02604 0.02717 0.02796 0.02858 0.03025 Eigenvalues --- 0.03130 0.03202 0.03286 0.03432 0.03620 Eigenvalues --- 0.03762 0.03833 0.03863 0.04142 0.04261 Eigenvalues --- 0.04351 0.04518 0.04733 0.04812 0.04964 Eigenvalues --- 0.05065 0.05304 0.05429 0.05546 0.05599 Eigenvalues --- 0.05753 0.05778 0.05879 0.05936 0.06031 Eigenvalues --- 0.06169 0.06318 0.06391 0.06728 0.06992 Eigenvalues --- 0.07058 0.07942 0.08222 0.08306 0.08514 Eigenvalues --- 0.08757 0.09098 0.10142 0.10622 0.11687 Eigenvalues --- 0.11965 0.12014 0.13383 0.13817 0.14091 Eigenvalues --- 0.14152 0.14419 0.14666 0.14923 0.15322 Eigenvalues --- 0.15695 0.15898 0.15945 0.15977 0.15990 Eigenvalues --- 0.15999 0.16017 0.16024 0.16044 0.16058 Eigenvalues --- 0.16106 0.16181 0.16253 0.16334 0.16914 Eigenvalues --- 0.17134 0.17360 0.18187 0.18777 0.19105 Eigenvalues --- 0.19253 0.19593 0.19796 0.20221 0.20837 Eigenvalues --- 0.21006 0.22056 0.22118 0.22720 0.23187 Eigenvalues --- 0.23606 0.23694 0.23756 0.24113 0.24229 Eigenvalues --- 0.24669 0.24874 0.25028 0.25101 0.25243 Eigenvalues --- 0.25433 0.25703 0.25908 0.26284 0.27753 Eigenvalues --- 0.27798 0.28156 0.28895 0.29121 0.30162 Eigenvalues --- 0.31436 0.33415 0.33870 0.33976 0.34122 Eigenvalues --- 0.34186 0.34205 0.34229 0.34235 0.34272 Eigenvalues --- 0.34339 0.34354 0.34894 0.35532 0.35997 Eigenvalues --- 0.37073 0.38282 0.38499 0.39067 0.39530 Eigenvalues --- 0.39966 0.40298 0.40798 0.41134 0.41451 Eigenvalues --- 0.41626 0.43162 0.43592 0.43691 0.43780 Eigenvalues --- 0.43901 0.44006 0.44183 0.44573 0.44766 Eigenvalues --- 0.45044 0.45803 0.47768 0.49102 0.49457 Eigenvalues --- 0.50456 0.50858 0.51181 0.51197 0.51347 Eigenvalues --- 0.51574 0.51801 0.52792 0.53126 0.53537 Eigenvalues --- 0.54689 0.55545 0.55746 0.57147 0.60647 Eigenvalues --- 0.60995 0.61304 0.61916 0.63239 0.65202 Eigenvalues --- 0.65977 0.71636 0.76864 0.78193 0.79431 Eigenvalues --- 0.83686 0.93725 0.94567 0.97286 0.98839 Eigenvalues --- 0.99946 1.03098 1.27009 1.89685 6.31128 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.131 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.58491 -0.49491 -0.73558 0.79375 0.13282 DIIS coeff's: 0.07800 -0.73125 0.20937 0.44203 -0.20175 DIIS coeff's: -0.15619 0.09393 0.01440 -0.01225 -0.03709 DIIS coeff's: 0.04649 -0.01770 -0.01286 0.03364 -0.03020 DIIS coeff's: -0.00904 -0.01138 0.02520 0.00320 0.00387 DIIS coeff's: -0.01983 0.00296 0.00237 0.00308 Cosine: 0.678 > 0.500 Length: 1.611 GDIIS step was calculated using 29 of the last 37 vectors. Iteration 1 RMS(Cart)= 0.00145782 RMS(Int)= 0.00000193 Iteration 2 RMS(Cart)= 0.00000286 RMS(Int)= 0.00000184 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000184 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63513 0.00001 0.00002 0.00000 0.00002 2.63515 R2 2.61398 0.00000 -0.00002 0.00001 -0.00000 2.61398 R3 2.04722 -0.00000 -0.00001 0.00001 -0.00000 2.04722 R4 2.64722 0.00000 -0.00003 0.00002 -0.00001 2.64720 R5 2.04947 0.00001 0.00006 -0.00004 0.00002 2.04949 R6 2.56353 -0.00001 0.00006 -0.00005 0.00001 2.56354 R7 2.04906 -0.00000 -0.00001 -0.00000 -0.00001 2.04905 R8 2.62119 -0.00001 0.00003 -0.00002 0.00001 2.62121 R9 2.56259 -0.00001 -0.00006 0.00002 -0.00004 2.56255 R10 2.04495 0.00001 0.00002 0.00001 0.00003 2.04497 R11 2.54198 -0.00000 0.00001 0.00000 0.00001 2.54199 R12 2.52776 -0.00000 0.00000 -0.00001 -0.00001 2.52775 R13 2.05330 -0.00000 -0.00003 0.00002 -0.00001 2.05329 R14 2.47395 0.00000 -0.00002 0.00002 -0.00000 2.47394 R15 2.62078 0.00001 0.00004 0.00000 0.00004 2.62083 R16 2.04446 0.00000 -0.00001 0.00001 -0.00000 2.04446 R17 2.86015 0.00002 0.00010 0.00003 0.00013 2.86028 R18 2.74364 -0.00009 -0.00026 -0.00005 -0.00031 2.74333 R19 2.06382 0.00001 0.00004 -0.00001 0.00003 2.06385 R20 2.06638 0.00000 -0.00001 0.00002 0.00002 2.06640 R21 2.86365 -0.00002 0.00002 -0.00002 0.00001 2.86365 R22 2.73097 -0.00005 -0.00016 -0.00001 -0.00018 2.73079 R23 2.06309 0.00000 -0.00000 0.00001 0.00001 2.06310 R24 2.06716 0.00000 0.00002 -0.00001 0.00002 2.06718 R25 2.86706 0.00001 0.00008 -0.00003 0.00005 2.86711 R26 2.66435 0.00000 0.00002 0.00001 0.00003 2.66438 R27 2.64273 -0.00001 -0.00007 0.00002 -0.00004 2.64269 R28 2.61913 0.00002 0.00005 -0.00000 0.00005 2.61917 R29 2.58092 -0.00001 -0.00002 -0.00002 -0.00004 2.58088 R30 2.54181 -0.00001 -0.00005 0.00003 -0.00003 2.54178 R31 2.52507 -0.00000 0.00000 0.00000 0.00000 2.52507 R32 2.61628 0.00001 0.00001 0.00002 0.00003 2.61631 R33 2.90093 -0.00001 0.00001 -0.00003 -0.00002 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-2.73993 D119 1.58755 0.00000 -0.00029 0.00003 -0.00026 1.58729 D120 -0.60318 0.00000 -0.00030 0.00007 -0.00023 -0.60342 D121 -0.20562 -0.00000 0.00077 -0.00000 0.00077 -0.20485 D122 -2.34281 0.00000 0.00105 0.00003 0.00108 -2.34172 D123 1.78420 -0.00000 0.00105 -0.00002 0.00103 1.78523 D124 1.93577 0.00001 0.00086 0.00007 0.00093 1.93670 D125 -0.20142 0.00001 0.00115 0.00010 0.00125 -0.20018 D126 -2.35760 0.00001 0.00115 0.00005 0.00119 -2.35641 D127 -2.30375 -0.00000 0.00100 -0.00003 0.00097 -2.30278 D128 1.84225 0.00001 0.00128 0.00001 0.00129 1.84353 D129 -0.31393 0.00000 0.00128 -0.00005 0.00123 -0.31270 D130 0.36679 -0.00001 -0.00091 -0.00023 -0.00114 0.36565 D131 -1.65306 -0.00001 -0.00098 -0.00026 -0.00124 -1.65431 D132 2.54420 -0.00001 -0.00097 -0.00027 -0.00124 2.54296 D133 1.82496 0.00002 -0.00046 -0.00013 -0.00058 1.82438 D134 -0.28704 -0.00000 -0.00050 -0.00000 -0.00050 -0.28754 D135 -2.37455 -0.00000 -0.00044 -0.00016 -0.00059 -2.37515 D136 -2.44505 0.00001 -0.00039 -0.00008 -0.00046 -2.44551 D137 1.72613 -0.00000 -0.00043 0.00005 -0.00038 1.72575 D138 -0.36138 -0.00000 -0.00036 -0.00011 -0.00047 -0.36185 D139 -0.30519 0.00001 -0.00037 -0.00011 -0.00048 -0.30566 D140 -2.41719 -0.00000 -0.00041 0.00001 -0.00040 -2.41758 D141 1.77848 -0.00000 -0.00035 -0.00014 -0.00049 1.77800 D142 -0.61232 -0.00000 0.00148 -0.00007 0.00141 -0.61091 D143 -2.55269 0.00000 0.00141 -0.00006 0.00135 -2.55134 D144 1.59097 0.00001 0.00151 -0.00004 0.00147 1.59244 D145 2.72068 -0.00001 -0.00046 -0.00002 -0.00048 2.72019 D146 0.65668 0.00001 -0.00056 -0.00001 -0.00057 0.65611 D147 -1.43541 -0.00001 -0.00062 -0.00005 -0.00068 -1.43609 D148 -1.43338 -0.00000 -0.00054 -0.00003 -0.00057 -1.43395 D149 2.78581 0.00001 -0.00063 -0.00002 -0.00065 2.78515 D150 0.69372 -0.00000 -0.00070 -0.00006 -0.00076 0.69296 D151 0.71494 -0.00001 -0.00053 -0.00003 -0.00056 0.71438 D152 -1.34906 0.00001 -0.00063 -0.00002 -0.00065 -1.34970 D153 2.84204 -0.00000 -0.00069 -0.00006 -0.00075 2.84129 D154 0.06184 0.00000 -0.00060 -0.00028 -0.00088 0.06096 D155 -1.94220 0.00001 -0.00048 -0.00027 -0.00075 -1.94296 D156 2.21111 0.00001 -0.00062 -0.00024 -0.00086 2.21025 D157 -1.03717 -0.00001 -0.00075 -0.00054 -0.00129 -1.03846 D158 2.18116 -0.00001 -0.00101 -0.00019 -0.00121 2.17995 D159 1.05404 -0.00001 -0.00072 -0.00062 -0.00134 1.05270 D160 -2.01082 -0.00001 -0.00098 -0.00027 -0.00125 -2.01208 D161 3.13174 0.00000 -0.00084 -0.00050 -0.00134 3.13041 D162 0.06689 0.00000 -0.00111 -0.00015 -0.00125 0.06563 D163 -0.13261 -0.00000 0.00086 0.00005 0.00090 -0.13171 D164 -2.32092 0.00003 0.00083 0.00021 0.00104 -2.31988 D165 1.93744 0.00001 0.00092 0.00013 0.00105 1.93850 D166 0.67624 -0.00001 -0.00102 0.00017 -0.00085 0.67539 D167 -2.54017 -0.00001 -0.00102 0.00008 -0.00094 -2.54112 D168 2.69456 -0.00000 -0.00080 0.00017 -0.00063 2.69393 D169 -0.52185 -0.00001 -0.00080 0.00008 -0.00072 -0.52257 D170 -1.49646 -0.00001 -0.00083 0.00016 -0.00067 -1.49713 D171 1.57031 -0.00001 -0.00083 0.00006 -0.00076 1.56955 D172 -0.87982 -0.00000 0.00013 0.00004 0.00017 -0.87965 D173 -3.02891 -0.00002 0.00001 0.00011 0.00012 -3.02880 D174 1.21472 0.00000 0.00009 0.00013 0.00022 1.21494 D175 -3.00983 0.00000 0.00068 -0.00012 0.00055 -3.00928 D176 -0.34765 -0.00002 -0.00098 -0.00053 -0.00150 -0.34915 D177 0.15611 0.00001 0.00069 0.00010 0.00079 0.15690 D178 2.81828 -0.00002 -0.00097 -0.00030 -0.00127 2.81702 D179 -2.82371 0.00000 -0.00264 -0.00006 -0.00270 -2.82641 D180 1.18557 -0.00001 -0.00257 0.00005 -0.00252 1.18306 D181 -0.60306 0.00004 -0.00264 0.00002 -0.00262 -0.60568 D182 -0.49887 0.00001 -0.00264 -0.00061 -0.00326 -0.50213 D183 -2.76273 0.00002 -0.00246 -0.00062 -0.00308 -2.76581 D184 1.70426 -0.00001 -0.00259 -0.00063 -0.00322 1.70105 D185 1.84495 0.00001 0.00016 0.00027 0.00043 1.84539 D186 -0.37378 0.00001 0.00041 0.00029 0.00070 -0.37308 D187 -2.61727 0.00001 0.00059 0.00024 0.00083 -2.61644 D188 2.16557 0.00002 0.00088 0.00036 0.00124 2.16682 D189 -0.11018 0.00004 0.00100 0.00029 0.00129 -0.10889 D190 -2.32085 -0.00002 0.00105 0.00027 0.00132 -2.31953 D191 -1.96266 0.00005 0.00173 0.00059 0.00232 -1.96034 D192 0.18060 0.00009 0.00171 0.00069 0.00241 0.18300 D193 2.41130 0.00010 0.00168 0.00065 0.00233 2.41363 D194 3.05622 0.00004 -0.00076 -0.00030 -0.00105 3.05517 D195 -0.99494 0.00003 -0.00058 -0.00024 -0.00082 -0.99576 D196 1.23135 0.00010 -0.00057 -0.00021 -0.00079 1.23056 Item Value Threshold Converged? Maximum Force 0.000225 0.002500 YES RMS Force 0.000024 0.001667 YES Maximum Displacement 0.006814 0.010000 YES RMS Displacement 0.001459 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3945 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3833 -DE/DX = 0.0 ! ! R3 R(1,45) 1.0833 -DE/DX = 0.0 ! ! R4 R(2,9) 1.4008 -DE/DX = 0.0 ! ! R5 R(2,46) 1.0845 -DE/DX = 0.0 ! ! R6 R(3,28) 1.3566 -DE/DX = 0.0 ! ! R7 R(3,47) 1.0843 -DE/DX = 0.0 ! ! R8 R(4,9) 1.3871 -DE/DX = 0.0 ! ! R9 R(4,28) 1.3561 -DE/DX = 0.0 ! ! R10 R(4,48) 1.0821 -DE/DX = 0.0 ! ! R11 R(5,24) 1.3452 -DE/DX = 0.0 ! ! R12 R(5,25) 1.3376 -DE/DX = 0.0 ! ! R13 R(5,49) 1.0866 -DE/DX = 0.0 ! ! R14 R(6,26) 1.3092 -DE/DX = 0.0 ! ! R15 R(6,27) 1.3869 -DE/DX = 0.0 ! ! R16 R(6,50) 1.0819 -DE/DX = 0.0 ! ! R17 R(7,13) 1.5135 -DE/DX = 0.0 ! ! R18 R(7,40) 1.4519 -DE/DX = -0.0001 ! ! R19 R(7,51) 1.0921 -DE/DX = 0.0 ! ! R20 R(7,52) 1.0935 -DE/DX = 0.0 ! ! R21 R(8,14) 1.5154 -DE/DX = 0.0 ! ! R22 R(8,41) 1.4452 -DE/DX = -0.0001 ! ! R23 R(8,53) 1.0917 -DE/DX = 0.0 ! ! R24 R(8,54) 1.0939 -DE/DX = 0.0 ! ! R25 R(9,21) 1.5172 -DE/DX = 0.0 ! ! R26 R(10,11) 1.4099 -DE/DX = 0.0 ! ! R27 R(10,12) 1.3985 -DE/DX = 0.0 ! ! R28 R(10,26) 1.386 -DE/DX = 0.0 ! ! R29 R(11,22) 1.3658 -DE/DX = 0.0 ! ! R30 R(11,24) 1.3451 -DE/DX = 0.0 ! ! R31 R(12,25) 1.3362 -DE/DX = 0.0 ! ! R32 R(12,27) 1.3845 -DE/DX = 0.0 ! ! R33 R(13,15) 1.5351 -DE/DX = 0.0 ! ! R34 R(13,38) 1.4304 -DE/DX = 0.0 ! ! R35 R(13,55) 1.0981 -DE/DX = 0.0 ! ! R36 R(14,16) 1.5489 -DE/DX = 0.0 ! ! R37 R(14,39) 1.4389 -DE/DX = 0.0 ! ! R38 R(14,56) 1.0996 -DE/DX = 0.0 ! ! R39 R(15,17) 1.5468 -DE/DX = 0.0 ! ! R40 R(15,29) 1.4176 -DE/DX = 0.0 ! ! R41 R(15,57) 1.0993 -DE/DX = 0.0 ! ! R42 R(16,18) 1.5721 -DE/DX = 0.0 ! ! R43 R(16,30) 1.4168 -DE/DX = 0.0 ! ! R44 R(16,58) 1.0932 -DE/DX = 0.0 ! ! R45 R(17,19) 1.5446 -DE/DX = 0.0 ! ! R46 R(17,31) 1.4097 -DE/DX = 0.0 ! ! R47 R(17,59) 1.0991 -DE/DX = 0.0 ! ! R48 R(18,20) 1.5425 -DE/DX = 0.0 ! ! R49 R(18,32) 1.3971 -DE/DX = 0.0 ! ! R50 R(18,60) 1.0979 -DE/DX = 0.0 ! ! R51 R(19,27) 1.4481 -DE/DX = 0.0 ! ! R52 R(19,38) 1.4378 -DE/DX = 0.0 ! ! R53 R(19,61) 1.0929 -DE/DX = 0.0 ! ! R54 R(20,28) 1.4879 -DE/DX = 0.0 ! ! R55 R(20,39) 1.4009 -DE/DX = 0.0 ! ! R56 R(20,62) 1.0987 -DE/DX = 0.0 ! ! R57 R(21,23) 1.3606 -DE/DX = 0.0 ! ! R58 R(21,35) 1.2205 -DE/DX = 0.0 ! ! R59 R(22,63) 1.0127 -DE/DX = 0.0 ! ! R60 R(22,64) 1.012 -DE/DX = 0.0 ! ! R61 R(23,65) 1.0129 -DE/DX = 0.0 ! ! R62 R(23,66) 1.0136 -DE/DX = 0.0 ! ! R63 R(29,67) 0.9702 -DE/DX = 0.0 ! ! R64 R(30,68) 0.972 -DE/DX = 0.0 ! ! R65 R(31,69) 0.9755 -DE/DX = 0.0 ! ! R66 R(32,70) 0.9801 -DE/DX = 0.0 ! ! R67 R(33,43) 1.6201 -DE/DX = -0.0002 ! ! R68 R(33,71) 0.9737 -DE/DX = 0.0 ! ! R69 R(34,44) 1.5972 -DE/DX = 0.0001 ! ! R70 R(34,72) 0.9731 -DE/DX = 0.0 ! ! R71 R(36,43) 1.4754 -DE/DX = 0.0 ! ! R72 R(37,44) 1.4747 -DE/DX = 0.0 ! ! R73 R(40,43) 1.5937 -DE/DX = -0.0001 ! ! R74 R(41,44) 1.6024 -DE/DX = 0.0001 ! ! R75 R(42,43) 1.6265 -DE/DX = 0.0 ! ! R76 R(42,44) 1.6414 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.3878 -DE/DX = 0.0 ! ! A2 A(2,1,45) 121.2777 -DE/DX = 0.0 ! ! A3 A(3,1,45) 119.3297 -DE/DX = 0.0 ! ! A4 A(1,2,9) 119.789 -DE/DX = 0.0 ! ! A5 A(1,2,46) 121.4457 -DE/DX = 0.0 ! ! A6 A(9,2,46) 118.7505 -DE/DX = 0.0 ! ! A7 A(1,3,28) 119.9524 -DE/DX = 0.0 ! ! A8 A(1,3,47) 123.7811 -DE/DX = 0.0 ! ! A9 A(28,3,47) 116.2645 -DE/DX = 0.0 ! ! A10 A(9,4,28) 120.2546 -DE/DX = 0.0 ! ! A11 A(9,4,48) 124.1468 -DE/DX = 0.0 ! ! A12 A(28,4,48) 115.5926 -DE/DX = 0.0 ! ! A13 A(24,5,25) 128.2401 -DE/DX = 0.0 ! ! A14 A(24,5,49) 115.5886 -DE/DX = 0.0 ! ! A15 A(25,5,49) 116.1673 -DE/DX = 0.0 ! ! A16 A(26,6,27) 114.041 -DE/DX = 0.0 ! ! A17 A(26,6,50) 124.5917 -DE/DX = 0.0 ! ! A18 A(27,6,50) 121.3627 -DE/DX = 0.0 ! ! A19 A(13,7,40) 111.313 -DE/DX = 0.0 ! ! A20 A(13,7,51) 109.5312 -DE/DX = 0.0 ! ! A21 A(13,7,52) 111.1581 -DE/DX = 0.0 ! ! A22 A(40,7,51) 105.3977 -DE/DX = 0.0 ! ! A23 A(40,7,52) 109.2571 -DE/DX = 0.0 ! ! A24 A(51,7,52) 110.0268 -DE/DX = 0.0 ! ! A25 A(14,8,41) 110.556 -DE/DX = 0.0 ! ! A26 A(14,8,53) 111.2474 -DE/DX = 0.0 ! ! A27 A(14,8,54) 109.5753 -DE/DX = 0.0 ! ! A28 A(41,8,53) 105.0331 -DE/DX = 0.0 ! ! A29 A(41,8,54) 110.7579 -DE/DX = 0.0 ! ! A30 A(53,8,54) 109.6024 -DE/DX = 0.0 ! ! A31 A(2,9,4) 118.7671 -DE/DX = 0.0 ! ! A32 A(2,9,21) 117.7213 -DE/DX = 0.0 ! ! A33 A(4,9,21) 123.4738 -DE/DX = 0.0 ! ! A34 A(11,10,12) 115.7245 -DE/DX = 0.0 ! ! A35 A(11,10,26) 133.0944 -DE/DX = 0.0 ! ! A36 A(12,10,26) 111.1785 -DE/DX = 0.0 ! ! A37 A(10,11,22) 122.5977 -DE/DX = 0.0 ! ! A38 A(10,11,24) 118.8106 -DE/DX = 0.0 ! ! A39 A(22,11,24) 118.5145 -DE/DX = 0.0 ! ! A40 A(10,12,25) 127.0153 -DE/DX = 0.0 ! ! A41 A(10,12,27) 105.1719 -DE/DX = 0.0 ! ! A42 A(25,12,27) 127.8114 -DE/DX = 0.0 ! ! A43 A(7,13,15) 113.4445 -DE/DX = 0.0 ! ! A44 A(7,13,38) 109.7359 -DE/DX = 0.0 ! ! A45 A(7,13,55) 109.8011 -DE/DX = 0.0 ! ! A46 A(15,13,38) 104.5796 -DE/DX = 0.0 ! ! A47 A(15,13,55) 108.6273 -DE/DX = 0.0 ! ! A48 A(38,13,55) 110.5441 -DE/DX = 0.0 ! ! A49 A(8,14,16) 116.7883 -DE/DX = 0.0 ! ! A50 A(8,14,39) 109.078 -DE/DX = 0.0 ! ! A51 A(8,14,56) 108.7153 -DE/DX = 0.0 ! ! A52 A(16,14,39) 104.9444 -DE/DX = 0.0 ! ! A53 A(16,14,56) 108.9198 -DE/DX = 0.0 ! ! A54 A(39,14,56) 108.0621 -DE/DX = 0.0 ! ! A55 A(13,15,17) 101.28 -DE/DX = 0.0 ! ! A56 A(13,15,29) 109.6878 -DE/DX = 0.0 ! ! A57 A(13,15,57) 110.3272 -DE/DX = 0.0 ! ! A58 A(17,15,29) 112.7979 -DE/DX = 0.0 ! ! A59 A(17,15,57) 110.9652 -DE/DX = 0.0 ! ! A60 A(29,15,57) 111.347 -DE/DX = 0.0 ! ! A61 A(14,16,18) 102.9568 -DE/DX = 0.0 ! ! A62 A(14,16,30) 114.4369 -DE/DX = 0.0 ! ! A63 A(14,16,58) 112.5263 -DE/DX = 0.0 ! ! A64 A(18,16,30) 110.6203 -DE/DX = 0.0 ! ! A65 A(18,16,58) 110.1587 -DE/DX = 0.0 ! ! A66 A(30,16,58) 106.1879 -DE/DX = 0.0 ! ! A67 A(15,17,19) 103.1919 -DE/DX = 0.0 ! ! A68 A(15,17,31) 109.3349 -DE/DX = 0.0 ! ! A69 A(15,17,59) 113.3186 -DE/DX = 0.0 ! ! A70 A(19,17,31) 107.129 -DE/DX = 0.0 ! ! A71 A(19,17,59) 111.6714 -DE/DX = 0.0 ! ! A72 A(31,17,59) 111.7024 -DE/DX = 0.0 ! ! A73 A(16,18,20) 100.9171 -DE/DX = 0.0 ! ! A74 A(16,18,32) 113.4274 -DE/DX = 0.0 ! ! A75 A(16,18,60) 109.4818 -DE/DX = 0.0 ! ! A76 A(20,18,32) 114.0886 -DE/DX = 0.0 ! ! A77 A(20,18,60) 108.2682 -DE/DX = 0.0 ! ! A78 A(32,18,60) 110.2031 -DE/DX = 0.0 ! ! A79 A(17,19,27) 115.7317 -DE/DX = 0.0 ! ! A80 A(17,19,38) 106.5408 -DE/DX = 0.0 ! ! A81 A(17,19,61) 109.1825 -DE/DX = 0.0 ! ! A82 A(27,19,38) 108.74 -DE/DX = 0.0 ! ! A83 A(27,19,61) 105.9518 -DE/DX = 0.0 ! ! A84 A(38,19,61) 110.7165 -DE/DX = 0.0 ! ! A85 A(18,20,28) 115.489 -DE/DX = 0.0 ! ! A86 A(18,20,39) 103.6406 -DE/DX = 0.0 ! ! A87 A(18,20,62) 111.5301 -DE/DX = 0.0 ! ! A88 A(28,20,39) 108.29 -DE/DX = 0.0 ! ! A89 A(28,20,62) 106.5866 -DE/DX = 0.0 ! ! A90 A(39,20,62) 111.3238 -DE/DX = 0.0 ! ! A91 A(9,21,23) 116.6309 -DE/DX = 0.0 ! ! A92 A(9,21,35) 118.9485 -DE/DX = 0.0 ! ! A93 A(23,21,35) 124.4063 -DE/DX = 0.0 ! ! A94 A(11,22,63) 115.4527 -DE/DX = 0.0 ! ! A95 A(11,22,64) 116.9117 -DE/DX = 0.0 ! ! A96 A(63,22,64) 115.9726 -DE/DX = 0.0 ! ! A97 A(21,23,65) 115.0155 -DE/DX = 0.0 ! ! A98 A(21,23,66) 122.7914 -DE/DX = 0.0 ! ! A99 A(65,23,66) 116.5447 -DE/DX = 0.0 ! ! A100 A(5,24,11) 118.7098 -DE/DX = 0.0 ! ! A101 A(5,25,12) 111.495 -DE/DX = 0.0 ! ! A102 A(6,26,10) 103.9818 -DE/DX = 0.0 ! ! A103 A(6,27,12) 105.623 -DE/DX = 0.0 ! ! A104 A(6,27,19) 129.3118 -DE/DX = 0.0 ! ! A105 A(12,27,19) 124.9542 -DE/DX = 0.0 ! ! A106 A(3,28,4) 121.7633 -DE/DX = 0.0 ! ! A107 A(3,28,20) 118.9232 -DE/DX = 0.0 ! ! A108 A(4,28,20) 119.1693 -DE/DX = 0.0 ! ! A109 A(15,29,67) 109.3249 -DE/DX = 0.0 ! ! A110 A(16,30,68) 110.0861 -DE/DX = 0.0 ! ! A111 A(17,31,69) 106.4653 -DE/DX = 0.0 ! ! A112 A(18,32,70) 106.2286 -DE/DX = 0.0 ! ! A113 A(43,33,71) 113.1324 -DE/DX = 0.0 ! ! A114 A(44,34,72) 112.0971 -DE/DX = 0.0 ! ! A115 A(13,38,19) 110.2043 -DE/DX = 0.0 ! ! A116 A(14,39,20) 103.6931 -DE/DX = 0.0 ! ! A117 A(7,40,43) 121.5819 -DE/DX = 0.0001 ! ! A118 A(8,41,44) 120.1711 -DE/DX = 0.0 ! ! A119 A(43,42,44) 130.0203 -DE/DX = 0.0002 ! ! A120 A(33,43,36) 112.0492 -DE/DX = 0.0 ! ! A121 A(33,43,40) 107.1221 -DE/DX = 0.0 ! ! A122 A(33,43,42) 101.0053 -DE/DX = 0.0 ! ! A123 A(36,43,40) 117.5301 -DE/DX = 0.0 ! ! A124 A(36,43,42) 118.6097 -DE/DX = 0.0 ! ! A125 A(40,43,42) 98.4262 -DE/DX = 0.0 ! ! A126 A(34,44,37) 118.063 -DE/DX = 0.0 ! ! A127 A(34,44,41) 102.0227 -DE/DX = -0.0001 ! ! A128 A(34,44,42) 99.9969 -DE/DX = 0.0 ! ! A129 A(37,44,41) 116.9635 -DE/DX = 0.0 ! ! A130 A(37,44,42) 115.592 -DE/DX = 0.0 ! ! A131 A(41,44,42) 101.4108 -DE/DX = 0.0 ! ! D1 D(3,1,2,9) -2.2071 -DE/DX = 0.0 ! ! D2 D(3,1,2,46) 179.2041 -DE/DX = 0.0 ! ! D3 D(45,1,2,9) 176.9917 -DE/DX = 0.0 ! ! D4 D(45,1,2,46) -1.597 -DE/DX = 0.0 ! ! D5 D(2,1,3,28) -0.414 -DE/DX = 0.0 ! ! D6 D(2,1,3,47) 179.0549 -DE/DX = 0.0 ! ! D7 D(45,1,3,28) -179.6286 -DE/DX = 0.0 ! ! D8 D(45,1,3,47) -0.1597 -DE/DX = 0.0 ! ! D9 D(1,2,9,4) 2.913 -DE/DX = 0.0 ! ! D10 D(1,2,9,21) -179.2432 -DE/DX = 0.0 ! ! D11 D(46,2,9,4) -178.4603 -DE/DX = 0.0 ! ! D12 D(46,2,9,21) -0.6165 -DE/DX = 0.0 ! ! D13 D(1,3,28,4) 2.3731 -DE/DX = 0.0 ! ! D14 D(1,3,28,20) 177.9701 -DE/DX = 0.0 ! ! D15 D(47,3,28,4) -177.1347 -DE/DX = 0.0 ! ! D16 D(47,3,28,20) -1.5377 -DE/DX = 0.0 ! ! D17 D(28,4,9,2) -1.0298 -DE/DX = 0.0 ! ! D18 D(28,4,9,21) -178.7415 -DE/DX = 0.0 ! ! D19 D(48,4,9,2) 178.0334 -DE/DX = 0.0 ! ! D20 D(48,4,9,21) 0.3217 -DE/DX = 0.0 ! ! D21 D(9,4,28,3) -1.6352 -DE/DX = 0.0 ! ! D22 D(9,4,28,20) -177.2217 -DE/DX = 0.0 ! ! D23 D(48,4,28,3) 179.2244 -DE/DX = 0.0 ! ! D24 D(48,4,28,20) 3.6379 -DE/DX = 0.0 ! ! D25 D(25,5,24,11) 0.639 -DE/DX = 0.0 ! ! D26 D(49,5,24,11) 179.8768 -DE/DX = 0.0 ! ! D27 D(24,5,25,12) -0.3575 -DE/DX = 0.0 ! ! D28 D(49,5,25,12) -179.5916 -DE/DX = 0.0 ! ! D29 D(27,6,26,10) 0.188 -DE/DX = 0.0 ! ! D30 D(50,6,26,10) -179.0459 -DE/DX = 0.0 ! ! D31 D(26,6,27,12) -0.5227 -DE/DX = 0.0 ! ! D32 D(26,6,27,19) -176.782 -DE/DX = 0.0 ! ! D33 D(50,6,27,12) 178.7387 -DE/DX = 0.0 ! ! D34 D(50,6,27,19) 2.4794 -DE/DX = 0.0 ! ! D35 D(40,7,13,15) -174.0842 -DE/DX = 0.0 ! ! D36 D(40,7,13,38) 69.3595 -DE/DX = 0.0 ! ! D37 D(40,7,13,55) -52.3373 -DE/DX = 0.0 ! ! D38 D(51,7,13,15) -57.9288 -DE/DX = 0.0 ! ! D39 D(51,7,13,38) -174.4851 -DE/DX = 0.0 ! ! D40 D(51,7,13,55) 63.818 -DE/DX = 0.0 ! ! D41 D(52,7,13,15) 63.8692 -DE/DX = 0.0 ! ! D42 D(52,7,13,38) -52.6871 -DE/DX = 0.0 ! ! D43 D(52,7,13,55) -174.3839 -DE/DX = 0.0 ! ! D44 D(13,7,40,43) -95.2181 -DE/DX = -0.0001 ! ! D45 D(51,7,40,43) 146.118 -DE/DX = 0.0 ! ! D46 D(52,7,40,43) 27.923 -DE/DX = 0.0 ! ! D47 D(41,8,14,16) 179.4215 -DE/DX = 0.0 ! ! D48 D(41,8,14,39) 60.7173 -DE/DX = 0.0 ! ! D49 D(41,8,14,56) -56.899 -DE/DX = 0.0 ! ! D50 D(53,8,14,16) 63.1242 -DE/DX = 0.0 ! ! D51 D(53,8,14,39) -55.5799 -DE/DX = 0.0 ! ! D52 D(53,8,14,56) -173.1963 -DE/DX = 0.0 ! ! D53 D(54,8,14,16) -58.2286 -DE/DX = 0.0 ! ! D54 D(54,8,14,39) -176.9328 -DE/DX = 0.0 ! ! D55 D(54,8,14,56) 65.4509 -DE/DX = 0.0 ! ! D56 D(14,8,41,44) 74.7373 -DE/DX = 0.0 ! ! D57 D(53,8,41,44) -165.1656 -DE/DX = 0.0 ! ! D58 D(54,8,41,44) -46.9176 -DE/DX = 0.0 ! ! D59 D(2,9,21,23) 158.9543 -DE/DX = 0.0 ! ! D60 D(2,9,21,35) -22.3609 -DE/DX = 0.0 ! ! D61 D(4,9,21,23) -23.3117 -DE/DX = 0.0 ! ! D62 D(4,9,21,35) 155.3731 -DE/DX = 0.0 ! ! D63 D(12,10,11,22) 177.4105 -DE/DX = 0.0 ! ! D64 D(12,10,11,24) 0.6543 -DE/DX = 0.0 ! ! D65 D(26,10,11,22) -1.9342 -DE/DX = 0.0 ! ! D66 D(26,10,11,24) -178.6903 -DE/DX = 0.0 ! ! D67 D(11,10,12,25) -0.4283 -DE/DX = 0.0 ! ! D68 D(11,10,12,27) 179.9781 -DE/DX = 0.0 ! ! D69 D(26,10,12,25) 179.0585 -DE/DX = 0.0 ! ! D70 D(26,10,12,27) -0.5351 -DE/DX = 0.0 ! ! D71 D(11,10,26,6) 179.5913 -DE/DX = 0.0 ! ! D72 D(12,10,26,6) 0.2244 -DE/DX = 0.0 ! ! D73 D(10,11,22,63) 162.8462 -DE/DX = 0.0 ! ! D74 D(10,11,22,64) 21.078 -DE/DX = 0.0 ! ! D75 D(24,11,22,63) -20.3885 -DE/DX = 0.0 ! ! D76 D(24,11,22,64) -162.1567 -DE/DX = 0.0 ! ! D77 D(10,11,24,5) -0.7533 -DE/DX = 0.0 ! ! D78 D(22,11,24,5) -177.6433 -DE/DX = 0.0 ! ! D79 D(10,12,25,5) 0.2575 -DE/DX = 0.0 ! ! D80 D(27,12,25,5) 179.761 -DE/DX = 0.0 ! ! D81 D(10,12,27,6) 0.6063 -DE/DX = 0.0 ! ! D82 D(10,12,27,19) 177.0754 -DE/DX = 0.0 ! ! D83 D(25,12,27,6) -178.9829 -DE/DX = 0.0 ! ! D84 D(25,12,27,19) -2.5139 -DE/DX = 0.0 ! ! D85 D(7,13,15,17) -157.0877 -DE/DX = 0.0 ! ! D86 D(7,13,15,29) 83.505 -DE/DX = 0.0 ! ! D87 D(7,13,15,57) -39.509 -DE/DX = 0.0 ! ! D88 D(38,13,15,17) -37.5424 -DE/DX = 0.0 ! ! D89 D(38,13,15,29) -156.9497 -DE/DX = 0.0 ! ! D90 D(38,13,15,57) 80.0364 -DE/DX = 0.0 ! ! D91 D(55,13,15,17) 80.5127 -DE/DX = 0.0 ! ! D92 D(55,13,15,29) -38.8946 -DE/DX = 0.0 ! ! D93 D(55,13,15,57) -161.9086 -DE/DX = 0.0 ! ! D94 D(7,13,38,19) 150.8892 -DE/DX = 0.0 ! ! D95 D(15,13,38,19) 28.8793 -DE/DX = 0.0 ! ! D96 D(55,13,38,19) -87.8598 -DE/DX = 0.0 ! ! D97 D(8,14,16,18) -137.4811 -DE/DX = 0.0 ! ! D98 D(8,14,16,30) 102.4212 -DE/DX = 0.0 ! ! D99 D(8,14,16,58) -18.9095 -DE/DX = 0.0 ! ! D100 D(39,14,16,18) -16.5688 -DE/DX = 0.0 ! ! D101 D(39,14,16,30) -136.6665 -DE/DX = 0.0 ! ! D102 D(39,14,16,58) 102.0029 -DE/DX = 0.0 ! ! D103 D(56,14,16,18) 98.9442 -DE/DX = 0.0 ! ! D104 D(56,14,16,30) -21.1535 -DE/DX = 0.0 ! ! D105 D(56,14,16,58) -142.4842 -DE/DX = 0.0 ! ! D106 D(8,14,39,20) 167.7834 -DE/DX = 0.0 ! ! D107 D(16,14,39,20) 41.9173 -DE/DX = 0.0 ! ! D108 D(56,14,39,20) -74.1888 -DE/DX = 0.0 ! ! D109 D(13,15,17,19) 32.1797 -DE/DX = 0.0 ! ! D110 D(13,15,17,31) -81.5758 -DE/DX = 0.0 ! ! D111 D(13,15,17,59) 153.1147 -DE/DX = 0.0 ! ! D112 D(29,15,17,19) 149.3398 -DE/DX = 0.0 ! ! D113 D(29,15,17,31) 35.5843 -DE/DX = 0.0 ! ! D114 D(29,15,17,59) -89.7252 -DE/DX = 0.0 ! ! D115 D(57,15,17,19) -84.9343 -DE/DX = 0.0 ! ! D116 D(57,15,17,31) 161.3103 -DE/DX = 0.0 ! ! D117 D(57,15,17,59) 36.0008 -DE/DX = 0.0 ! ! D118 D(13,15,29,67) -156.9696 -DE/DX = 0.0 ! ! D119 D(17,15,29,67) 90.9598 -DE/DX = 0.0 ! ! D120 D(57,15,29,67) -34.5599 -DE/DX = 0.0 ! ! D121 D(14,16,18,20) -11.7809 -DE/DX = 0.0 ! ! D122 D(14,16,18,32) -134.2329 -DE/DX = 0.0 ! ! D123 D(14,16,18,60) 102.227 -DE/DX = 0.0 ! ! D124 D(30,16,18,20) 110.9114 -DE/DX = 0.0 ! ! D125 D(30,16,18,32) -11.5406 -DE/DX = 0.0 ! ! D126 D(30,16,18,60) -135.0807 -DE/DX = 0.0 ! ! D127 D(58,16,18,20) -131.995 -DE/DX = 0.0 ! ! D128 D(58,16,18,32) 105.553 -DE/DX = 0.0 ! ! D129 D(58,16,18,60) -17.9871 -DE/DX = 0.0 ! ! D130 D(14,16,30,68) 21.0155 -DE/DX = 0.0 ! ! D131 D(18,16,30,68) -94.7136 -DE/DX = 0.0 ! ! D132 D(58,16,30,68) 145.7718 -DE/DX = 0.0 ! ! D133 D(15,17,19,27) 104.5627 -DE/DX = 0.0 ! ! D134 D(15,17,19,38) -16.4461 -DE/DX = 0.0 ! ! D135 D(15,17,19,61) -136.0518 -DE/DX = 0.0 ! ! D136 D(31,17,19,27) -140.091 -DE/DX = 0.0 ! ! D137 D(31,17,19,38) 98.9002 -DE/DX = 0.0 ! ! D138 D(31,17,19,61) -20.7055 -DE/DX = 0.0 ! ! D139 D(59,17,19,27) -17.4859 -DE/DX = 0.0 ! ! D140 D(59,17,19,38) -138.4946 -DE/DX = 0.0 ! ! D141 D(59,17,19,61) 101.8997 -DE/DX = 0.0 ! ! D142 D(15,17,31,69) -35.0831 -DE/DX = 0.0 ! ! D143 D(19,17,31,69) -146.2581 -DE/DX = 0.0 ! ! D144 D(59,17,31,69) 91.156 -DE/DX = 0.0 ! ! D145 D(16,18,20,28) 155.8832 -DE/DX = 0.0 ! ! D146 D(16,18,20,39) 37.6247 -DE/DX = 0.0 ! ! D147 D(16,18,20,62) -82.243 -DE/DX = 0.0 ! ! D148 D(32,18,20,28) -82.1266 -DE/DX = 0.0 ! ! D149 D(32,18,20,39) 159.6149 -DE/DX = 0.0 ! ! D150 D(32,18,20,62) 39.7471 -DE/DX = 0.0 ! ! D151 D(60,18,20,28) 40.9633 -DE/DX = 0.0 ! ! D152 D(60,18,20,39) -77.2952 -DE/DX = 0.0 ! ! D153 D(60,18,20,62) 162.837 -DE/DX = 0.0 ! ! D154 D(16,18,32,70) 3.5429 -DE/DX = 0.0 ! ! D155 D(20,18,32,70) -111.2801 -DE/DX = 0.0 ! ! D156 D(60,18,32,70) 126.6873 -DE/DX = 0.0 ! ! D157 D(17,19,27,6) -59.4254 -DE/DX = 0.0 ! ! D158 D(17,19,27,12) 124.9711 -DE/DX = 0.0 ! ! D159 D(38,19,27,6) 60.3918 -DE/DX = 0.0 ! ! D160 D(38,19,27,12) -115.2116 -DE/DX = 0.0 ! ! D161 D(61,19,27,6) 179.4358 -DE/DX = 0.0 ! ! D162 D(61,19,27,12) 3.8323 -DE/DX = 0.0 ! ! D163 D(17,19,38,13) -7.5982 -DE/DX = 0.0 ! ! D164 D(27,19,38,13) -132.9791 -DE/DX = 0.0 ! ! D165 D(61,19,38,13) 111.0074 -DE/DX = 0.0 ! ! D166 D(18,20,28,3) 38.7457 -DE/DX = 0.0 ! ! D167 D(18,20,28,4) -145.5413 -DE/DX = 0.0 ! ! D168 D(39,20,28,3) 154.387 -DE/DX = 0.0 ! ! D169 D(39,20,28,4) -29.9 -DE/DX = 0.0 ! ! D170 D(62,20,28,3) -85.741 -DE/DX = 0.0 ! ! D171 D(62,20,28,4) 89.972 -DE/DX = 0.0 ! ! D172 D(18,20,39,14) -50.4099 -DE/DX = 0.0 ! ! D173 D(28,20,39,14) -173.544 -DE/DX = 0.0 ! ! D174 D(62,20,39,14) 69.5985 -DE/DX = 0.0 ! ! D175 D(9,21,23,65) -172.4507 -DE/DX = 0.0 ! ! D176 D(9,21,23,66) -19.919 -DE/DX = 0.0 ! ! D177 D(35,21,23,65) 8.9442 -DE/DX = 0.0 ! ! D178 D(35,21,23,66) 161.4758 -DE/DX = 0.0 ! ! D179 D(71,33,43,36) -161.7867 -DE/DX = 0.0 ! ! D180 D(71,33,43,40) 67.9283 -DE/DX = 0.0 ! ! D181 D(71,33,43,42) -34.5526 -DE/DX = 0.0 ! ! D182 D(72,34,44,37) -28.5832 -DE/DX = 0.0 ! ! D183 D(72,34,44,41) -158.2929 -DE/DX = 0.0 ! ! D184 D(72,34,44,42) 97.647 -DE/DX = 0.0 ! ! D185 D(7,40,43,33) 105.7081 -DE/DX = 0.0 ! ! D186 D(7,40,43,36) -21.4161 -DE/DX = 0.0 ! ! D187 D(7,40,43,42) -149.9583 -DE/DX = 0.0 ! ! D188 D(8,41,44,34) 124.0783 -DE/DX = 0.0 ! ! D189 D(8,41,44,37) -6.3127 -DE/DX = 0.0 ! ! D190 D(8,41,44,42) -132.9747 -DE/DX = 0.0 ! ! D191 D(44,42,43,33) -112.452 -DE/DX = 0.0 ! ! D192 D(44,42,43,36) 10.3475 -DE/DX = 0.0001 ! ! D193 D(44,42,43,40) 138.1573 -DE/DX = 0.0001 ! ! D194 D(43,42,44,34) 175.1087 -DE/DX = 0.0 ! ! D195 D(43,42,44,37) -57.006 -DE/DX = 0.0 ! ! D196 D(43,42,44,41) 70.5511 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H28N7O14P2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.388380 -4.096878 0.161560 2 6 0 1.864902 -3.363795 1.247843 3 6 0 0.185689 -3.741459 -0.422067 4 6 0 -0.061383 -1.941171 1.099063 5 6 0 4.952942 -1.490081 1.285773 6 6 0 2.938889 0.491842 -2.028398 7 6 0 -0.191110 3.612102 -0.974700 8 6 0 -4.918462 -1.056338 0.622819 9 6 0 1.146959 -2.251346 1.705430 10 6 0 3.917936 -1.179758 -1.157275 11 6 0 4.518238 -2.403289 -0.796067 12 6 0 3.918648 -0.188669 -0.170631 13 6 0 1.204004 3.631766 -0.388153 14 6 0 -3.847679 -1.468291 -0.367173 15 6 0 2.284467 4.048124 -1.396018 16 6 0 -4.080223 -2.792556 -1.136215 17 6 0 3.547941 3.420476 -0.761670 18 6 0 -2.662397 -3.471074 -1.106505 19 6 0 3.002994 2.148712 -0.075037 20 6 0 -1.789731 -2.302440 -0.604373 21 6 0 1.717173 -1.477452 2.879222 22 7 0 4.549270 -3.482769 -1.632171 23 7 0 1.285937 -0.196078 3.032194 24 7 0 5.024783 -2.535953 0.442893 25 7 0 4.416520 -0.284657 1.065638 26 7 0 3.296400 -0.734872 -2.313439 27 7 0 3.287442 0.899188 -0.749353 28 7 0 -0.521883 -2.693393 0.069008 29 8 0 2.350734 5.462323 -1.468170 30 8 0 -4.525284 -2.624913 -2.470822 31 8 0 4.029283 4.268281 0.256616 32 8 0 -2.267561 -3.987158 -2.343263 33 8 0 -1.068011 1.367244 1.703110 34 8 0 -5.632455 2.423059 1.432756 35 8 0 2.500575 -2.035771 3.630330 36 8 0 -1.592025 0.884583 -0.764415 37 8 0 -5.022516 1.494059 -0.956162 38 8 0 1.577244 2.310991 0.014784 39 8 0 -2.606574 -1.660074 0.335131 40 8 0 -1.189135 3.348497 0.046278 41 8 0 -4.560255 0.184928 1.270469 42 8 0 -3.232994 2.267995 0.821105 43 15 0 -1.736566 1.876618 0.318056 44 15 0 -4.678556 1.571366 0.475759 45 1 0 1.948092 -4.931766 -0.242562 46 1 0 2.797158 -3.620955 1.738733 47 1 0 -0.243473 -4.251550 -1.277266 48 1 0 -0.700500 -1.122197 1.402110 49 1 0 5.375462 -1.653415 2.273402 50 1 0 2.407159 1.149207 -2.703384 51 1 0 -0.434887 4.600495 -1.370166 52 1 0 -0.276485 2.861103 -1.764900 53 1 0 -5.008829 -1.782624 1.432907 54 1 0 -5.878072 -0.961327 0.106366 55 1 0 1.238315 4.319736 0.467086 56 1 0 -3.706416 -0.654507 -1.093084 57 1 0 2.078171 3.606404 -2.381294 58 1 0 -4.816434 -3.436645 -0.648057 59 1 0 4.330540 3.181843 -1.495608 60 1 0 -2.650627 -4.261471 -0.344629 61 1 0 3.445497 2.060369 0.920320 62 1 0 -1.513596 -1.624401 -1.423636 63 1 0 5.222904 -4.199835 -1.392290 64 1 0 4.429021 -3.300392 -2.620317 65 1 0 1.767912 0.335590 3.747005 66 1 0 0.865802 0.335439 2.278272 67 1 0 2.737588 5.722621 -2.318980 68 1 0 -4.300534 -1.734117 -2.788255 69 1 0 3.860274 5.181716 -0.041214 70 1 0 -2.973628 -3.745955 -2.978729 71 1 0 -1.385434 1.855599 2.483361 72 1 0 -6.074696 3.148122 0.957650 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0883384 0.0601356 0.0438173 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.37121 -77.36438 -19.30883 -19.30851 -19.29795 Alpha occ. eigenvalues -- -19.29786 -19.29656 -19.29649 -19.28437 -19.27500 Alpha occ. eigenvalues -- -19.26870 -19.26446 -19.23963 -19.23296 -19.22477 Alpha occ. eigenvalues -- -19.22184 -14.57901 -14.49001 -14.45908 -14.44449 Alpha occ. eigenvalues -- -14.42202 -14.41501 -14.40946 -10.41493 -10.40474 Alpha occ. eigenvalues -- -10.39412 -10.39236 -10.38141 -10.37197 -10.37085 Alpha occ. eigenvalues -- -10.37026 -10.36811 -10.36204 -10.35941 -10.35812 Alpha occ. eigenvalues -- -10.35353 -10.35280 -10.35091 -10.35009 -10.34832 Alpha occ. eigenvalues -- -10.34574 -10.34412 -10.33325 -10.30179 -6.81492 Alpha occ. eigenvalues -- -6.80872 -4.97943 -4.97830 -4.97705 -4.97300 Alpha occ. eigenvalues -- -4.97208 -4.97081 -1.22652 -1.21078 -1.19766 Alpha occ. eigenvalues -- -1.17205 -1.16499 -1.15434 -1.15383 -1.14749 Alpha occ. eigenvalues -- -1.14706 -1.14342 -1.14100 -1.13384 -1.12041 Alpha occ. eigenvalues -- -1.11202 -1.08411 -1.07563 -1.06448 -1.02228 Alpha occ. eigenvalues -- -1.01074 -0.98773 -0.97481 -0.94627 -0.93578 Alpha occ. eigenvalues -- -0.90523 -0.89357 -0.88786 -0.86649 -0.85019 Alpha occ. eigenvalues -- -0.83473 -0.81587 -0.81540 -0.78811 -0.76898 Alpha occ. eigenvalues -- -0.75167 -0.74838 -0.74173 -0.73552 -0.73065 Alpha occ. eigenvalues -- -0.71840 -0.70895 -0.70505 -0.69189 -0.68269 Alpha occ. eigenvalues -- -0.67670 -0.66474 -0.66230 -0.65613 -0.65456 Alpha occ. eigenvalues -- -0.64775 -0.64300 -0.63837 -0.63480 -0.62975 Alpha occ. eigenvalues -- -0.62260 -0.61651 -0.61493 -0.60478 -0.60208 Alpha occ. eigenvalues -- -0.59761 -0.59483 -0.58879 -0.58520 -0.58138 Alpha occ. eigenvalues -- -0.57574 -0.57248 -0.57047 -0.56874 -0.56153 Alpha occ. eigenvalues -- -0.55844 -0.55631 -0.55188 -0.54516 -0.53741 Alpha occ. eigenvalues -- -0.53652 -0.53519 -0.53225 -0.52387 -0.52148 Alpha occ. eigenvalues -- -0.51892 -0.51523 -0.51324 -0.50749 -0.50541 Alpha occ. eigenvalues -- -0.50291 -0.50043 -0.49457 -0.49016 -0.48569 Alpha occ. eigenvalues -- -0.48348 -0.47705 -0.47201 -0.46377 -0.46037 Alpha occ. eigenvalues -- -0.45910 -0.45533 -0.44833 -0.44462 -0.43955 Alpha occ. eigenvalues -- -0.43728 -0.43323 -0.42972 -0.42024 -0.41844 Alpha occ. eigenvalues -- -0.41467 -0.41085 -0.40827 -0.40597 -0.40534 Alpha occ. eigenvalues -- -0.40033 -0.39785 -0.38371 -0.38279 -0.37684 Alpha occ. eigenvalues -- -0.37052 -0.36902 -0.36602 -0.36074 -0.35081 Alpha occ. eigenvalues -- -0.33683 -0.31104 Alpha virt. eigenvalues -- -0.19991 -0.17365 -0.11172 -0.08593 -0.08386 Alpha virt. eigenvalues -- -0.07316 -0.06087 -0.05699 -0.05447 -0.04851 Alpha virt. eigenvalues -- -0.03647 -0.03286 -0.02411 -0.02299 -0.01672 Alpha virt. eigenvalues -- -0.01226 -0.00452 0.00056 0.00353 0.00465 Alpha virt. eigenvalues -- 0.00760 0.01350 0.01617 0.01983 0.02221 Alpha virt. eigenvalues -- 0.02978 0.03052 0.03232 0.03674 0.03965 Alpha virt. eigenvalues -- 0.04012 0.04523 0.04778 0.04866 0.05430 Alpha virt. eigenvalues -- 0.05525 0.06117 0.06317 0.06517 0.06683 Alpha virt. eigenvalues -- 0.07027 0.07065 0.07785 0.08037 0.08316 Alpha virt. eigenvalues -- 0.08650 0.08808 0.09393 0.09674 0.10539 Alpha virt. eigenvalues -- 0.11088 0.11654 0.11876 0.12170 0.12577 Alpha virt. eigenvalues -- 0.12974 0.13240 0.13811 0.14102 0.14374 Alpha virt. eigenvalues -- 0.14719 0.15496 0.15999 0.16484 0.17219 Alpha virt. eigenvalues -- 0.17687 0.17887 0.18254 0.18820 0.19659 Alpha virt. eigenvalues -- 0.20273 0.21036 0.21968 0.22236 0.22691 Alpha virt. eigenvalues -- 0.23712 0.24234 0.25077 0.25550 0.26064 Alpha virt. eigenvalues -- 0.27978 0.28975 0.30130 0.30434 0.30495 Alpha virt. eigenvalues -- 0.31170 0.32051 0.32836 0.33150 0.33967 Alpha virt. eigenvalues -- 0.36206 0.37010 0.37099 0.37910 0.39029 Alpha virt. eigenvalues -- 0.39457 0.39957 0.40538 0.41099 0.41309 Alpha virt. eigenvalues -- 0.42073 0.42484 0.43100 0.43258 0.44101 Alpha virt. eigenvalues -- 0.44445 0.44710 0.45620 0.45994 0.46334 Alpha virt. eigenvalues -- 0.46957 0.47022 0.47456 0.47716 0.48225 Alpha virt. eigenvalues -- 0.48468 0.48828 0.49363 0.50156 0.50427 Alpha virt. eigenvalues -- 0.50670 0.50942 0.51435 0.51996 0.52424 Alpha virt. eigenvalues -- 0.53121 0.53655 0.54156 0.55010 0.55741 Alpha virt. eigenvalues -- 0.56217 0.56797 0.57096 0.57248 0.57633 Alpha virt. eigenvalues -- 0.58329 0.58862 0.59243 0.59844 0.60088 Alpha virt. eigenvalues -- 0.61357 0.62046 0.62580 0.63171 0.63852 Alpha virt. eigenvalues -- 0.64109 0.64511 0.65174 0.65644 0.66497 Alpha virt. eigenvalues -- 0.66669 0.67068 0.67288 0.67419 0.67650 Alpha virt. eigenvalues -- 0.67695 0.68349 0.69138 0.69210 0.69657 Alpha virt. eigenvalues -- 0.70304 0.70637 0.71352 0.71655 0.71754 Alpha virt. eigenvalues -- 0.72150 0.72613 0.73021 0.73597 0.73783 Alpha virt. eigenvalues -- 0.74003 0.74439 0.74676 0.74993 0.75711 Alpha virt. eigenvalues -- 0.76026 0.76226 0.77006 0.77082 0.77457 Alpha virt. eigenvalues -- 0.77989 0.78293 0.78834 0.79112 0.79124 Alpha virt. eigenvalues -- 0.79428 0.80013 0.80430 0.80725 0.80934 Alpha virt. eigenvalues -- 0.81620 0.81745 0.82232 0.82867 0.83477 Alpha virt. eigenvalues -- 0.83903 0.84567 0.85010 0.85345 0.85538 Alpha virt. eigenvalues -- 0.85808 0.86168 0.86867 0.87226 0.87597 Alpha virt. eigenvalues -- 0.87781 0.88457 0.88922 0.89114 0.89750 Alpha virt. eigenvalues -- 0.90222 0.90797 0.91107 0.91405 0.92025 Alpha virt. eigenvalues -- 0.92169 0.93090 0.94204 0.94334 0.94925 Alpha virt. eigenvalues -- 0.95563 0.96151 0.96317 0.96988 0.97403 Alpha virt. eigenvalues -- 0.97881 0.98825 0.99130 0.99541 1.00243 Alpha virt. eigenvalues -- 1.00862 1.00906 1.01614 1.02497 1.02972 Alpha virt. eigenvalues -- 1.03142 1.03762 1.04157 1.04576 1.05253 Alpha virt. eigenvalues -- 1.05946 1.06284 1.07200 1.07409 1.08620 Alpha virt. eigenvalues -- 1.09522 1.10092 1.10244 1.10795 1.12102 Alpha virt. eigenvalues -- 1.12488 1.13441 1.13821 1.14628 1.15914 Alpha virt. eigenvalues -- 1.16544 1.17205 1.17438 1.19740 1.20019 Alpha virt. eigenvalues -- 1.20388 1.20577 1.21153 1.22112 1.23298 Alpha virt. eigenvalues -- 1.23905 1.24914 1.25086 1.25668 1.26426 Alpha virt. eigenvalues -- 1.26711 1.27176 1.28173 1.28565 1.29893 Alpha virt. eigenvalues -- 1.30654 1.31286 1.31719 1.31931 1.32332 Alpha virt. eigenvalues -- 1.32823 1.33097 1.33525 1.34606 1.34923 Alpha virt. eigenvalues -- 1.36303 1.36855 1.37545 1.38117 1.38231 Alpha virt. eigenvalues -- 1.39886 1.40646 1.40837 1.41678 1.41985 Alpha virt. eigenvalues -- 1.42980 1.43261 1.44111 1.44724 1.45399 Alpha virt. eigenvalues -- 1.45815 1.46782 1.47972 1.48410 1.50218 Alpha virt. eigenvalues -- 1.51366 1.51984 1.52067 1.52958 1.53523 Alpha virt. eigenvalues -- 1.54400 1.55656 1.55886 1.57756 1.58413 Alpha virt. eigenvalues -- 1.59169 1.59260 1.59972 1.60276 1.61016 Alpha virt. eigenvalues -- 1.61408 1.61607 1.62222 1.62658 1.62928 Alpha virt. eigenvalues -- 1.63051 1.64204 1.64660 1.65279 1.65729 Alpha virt. eigenvalues -- 1.66177 1.66987 1.67064 1.67296 1.67976 Alpha virt. eigenvalues -- 1.68325 1.69901 1.70005 1.70468 1.71093 Alpha virt. eigenvalues -- 1.71490 1.71856 1.72264 1.72869 1.73137 Alpha virt. eigenvalues -- 1.73765 1.74167 1.74812 1.75499 1.76080 Alpha virt. eigenvalues -- 1.76785 1.77353 1.77862 1.78659 1.78796 Alpha virt. eigenvalues -- 1.79657 1.79763 1.80033 1.80766 1.81634 Alpha virt. eigenvalues -- 1.82184 1.83146 1.83310 1.83509 1.83692 Alpha virt. eigenvalues -- 1.84315 1.85218 1.86982 1.87516 1.88584 Alpha virt. eigenvalues -- 1.88812 1.89955 1.90876 1.91117 1.91578 Alpha virt. eigenvalues -- 1.91850 1.92547 1.92827 1.93797 1.94399 Alpha virt. eigenvalues -- 1.95905 1.96271 1.97332 1.97520 1.97778 Alpha virt. eigenvalues -- 1.98755 1.99173 1.99896 2.00426 2.01002 Alpha virt. eigenvalues -- 2.01865 2.02105 2.02832 2.03554 2.03851 Alpha virt. eigenvalues -- 2.04326 2.05269 2.05922 2.06276 2.07293 Alpha virt. eigenvalues -- 2.07693 2.09585 2.10111 2.10394 2.11006 Alpha virt. eigenvalues -- 2.11552 2.12285 2.12944 2.13462 2.13658 Alpha virt. eigenvalues -- 2.14182 2.15197 2.15754 2.16469 2.17257 Alpha virt. eigenvalues -- 2.17996 2.18986 2.19251 2.19990 2.21161 Alpha virt. eigenvalues -- 2.21667 2.21894 2.23964 2.24831 2.25310 Alpha virt. eigenvalues -- 2.26106 2.27752 2.28273 2.28766 2.29081 Alpha virt. eigenvalues -- 2.29301 2.30506 2.31074 2.32606 2.32729 Alpha virt. eigenvalues -- 2.34292 2.34532 2.34932 2.35233 2.36128 Alpha virt. eigenvalues -- 2.36637 2.37529 2.38546 2.39380 2.40451 Alpha virt. eigenvalues -- 2.40792 2.40927 2.41806 2.44407 2.45273 Alpha virt. eigenvalues -- 2.46964 2.47406 2.47814 2.49457 2.49602 Alpha virt. eigenvalues -- 2.50832 2.51265 2.51465 2.52014 2.53210 Alpha virt. eigenvalues -- 2.53404 2.53650 2.54549 2.55514 2.55773 Alpha virt. eigenvalues -- 2.56920 2.57827 2.58484 2.58882 2.59828 Alpha virt. eigenvalues -- 2.61671 2.61858 2.62729 2.63801 2.64310 Alpha virt. eigenvalues -- 2.65723 2.66481 2.66874 2.67673 2.68380 Alpha virt. eigenvalues -- 2.68697 2.69888 2.70761 2.71817 2.72976 Alpha virt. eigenvalues -- 2.73824 2.75159 2.75689 2.79469 2.80197 Alpha virt. eigenvalues -- 2.82584 2.83167 2.84511 2.85177 2.86357 Alpha virt. eigenvalues -- 2.88546 2.88897 2.93155 2.94152 2.95126 Alpha virt. eigenvalues -- 2.95301 2.97469 2.97779 3.04450 3.11508 Alpha virt. eigenvalues -- 3.17871 3.29171 3.35837 3.40059 3.40814 Alpha virt. eigenvalues -- 3.61675 3.64192 3.65856 3.69035 3.71010 Alpha virt. eigenvalues -- 3.76639 3.77784 3.79653 3.80319 3.86687 Alpha virt. eigenvalues -- 3.88453 3.89460 3.91319 3.91729 3.94668 Alpha virt. eigenvalues -- 3.97677 4.00187 4.00639 4.03693 4.04789 Alpha virt. eigenvalues -- 4.06710 4.09272 4.12720 4.14786 4.17171 Alpha virt. eigenvalues -- 4.18037 4.21007 4.22809 4.23582 4.24714 Alpha virt. eigenvalues -- 4.30639 4.32892 4.34590 4.38086 4.39884 Alpha virt. eigenvalues -- 4.40890 4.47392 4.54923 4.58318 4.60336 Alpha virt. eigenvalues -- 4.64353 4.69426 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.173156 2 C -0.075493 3 C 0.115394 4 C 0.091055 5 C 0.163414 6 C 0.224230 7 C -0.076280 8 C -0.067205 9 C 0.000246 10 C 0.185057 11 C 0.458699 12 C 0.518198 13 C 0.151912 14 C 0.085475 15 C 0.056824 16 C 0.052846 17 C 0.071707 18 C 0.098516 19 C 0.244385 20 C 0.299943 21 C 0.584534 22 N -0.776485 23 N -0.778275 24 N -0.505266 25 N -0.502693 26 N -0.518377 27 N -0.508813 28 N -0.484207 29 O -0.624051 30 O -0.622193 31 O -0.627131 32 O -0.642343 33 O -0.657905 34 O -0.595238 35 O -0.478285 36 O -0.583620 37 O -0.556382 38 O -0.523811 39 O -0.511306 40 O -0.506608 41 O -0.527450 42 O -0.586576 43 P 1.266734 44 P 1.224205 45 H 0.213227 46 H 0.240990 47 H 0.263509 48 H 0.268904 49 H 0.177956 50 H 0.168307 51 H 0.197331 52 H 0.183563 53 H 0.192809 54 H 0.200963 55 H 0.175451 56 H 0.197493 57 H 0.142235 58 H 0.187815 59 H 0.157418 60 H 0.163924 61 H 0.212639 62 H 0.206173 63 H 0.353726 64 H 0.358601 65 H 0.365237 66 H 0.379616 67 H 0.421922 68 H 0.420925 69 H 0.416869 70 H 0.429975 71 H 0.454063 72 H 0.464139 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.040071 2 C 0.165497 3 C 0.378903 4 C 0.359958 5 C 0.341370 6 C 0.392537 7 C 0.304613 8 C 0.326567 9 C 0.000246 10 C 0.185057 11 C 0.458699 12 C 0.518198 13 C 0.327362 14 C 0.282968 15 C 0.199059 16 C 0.240661 17 C 0.229125 18 C 0.262439 19 C 0.457024 20 C 0.506116 21 C 0.584534 22 N -0.064159 23 N -0.033422 24 N -0.505266 25 N -0.502693 26 N -0.518377 27 N -0.508813 28 N -0.484207 29 O -0.202129 30 O -0.201268 31 O -0.210262 32 O -0.212368 33 O -0.203842 34 O -0.131099 35 O -0.478285 36 O -0.583620 37 O -0.556382 38 O -0.523811 39 O -0.511306 40 O -0.506608 41 O -0.527450 42 O -0.586576 43 P 1.266734 44 P 1.224205 45 H 0.000000 46 H 0.000000 47 H 0.000000 48 H 0.000000 49 H 0.000000 50 H 0.000000 51 H 0.000000 52 H 0.000000 53 H 0.000000 54 H 0.000000 55 H 0.000000 56 H 0.000000 57 H 0.000000 58 H 0.000000 59 H 0.000000 60 H 0.000000 61 H 0.000000 62 H 0.000000 63 H 0.000000 64 H 0.000000 65 H 0.000000 66 H 0.000000 67 H 0.000000 68 H 0.000000 69 H 0.000000 70 H 0.000000 71 H 0.000000 72 H 0.000000 Sum of Mulliken charges= 1.00000 Electronic spatial extent (au): = 24600.4690 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.1076 Y= -0.4410 Z= -3.8371 Tot= 4.9573 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C21H28N7O14P2(1+)\MILO\22-Dec- 2006\0\\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\NAD_3305\\1,1\C,-1.89165920 59,-0.0333259705,3.8934077404\C,-0.6954843157,-0.7497850068,3.91205955 99\C,-2.0417650669,1.0140034652,3.0023537243\C,0.1308911711,0.63477971 04,2.135362936\C,-0.3794359611,-4.2701045236,3.166610444\C,-2.08555943 49,-2.8798876658,-0.5916607436\C,0.7538839707,-0.924771322,-3.55109830 47\C,0.9429797682,4.979198168,-0.1157468699\C,0.3198716571,-0.43285173 36,3.0004807937\C,-2.2188236301,-3.3099065793,1.4841429644\C,-2.539978 4344,-3.5057232642,2.8429575762\C,-0.9148723284,-3.6530292742,1.113058 3901\C,1.0372078398,-2.2727470684,-2.9238385828\C,-0.2969428484,4.1236 846358,0.0487393966\C,0.1422696096,-3.3974745354,-3.4629311541\C,-1.51 43746208,4.7848067319,0.74152938\C,0.207429183,-4.4184029781,-2.302687 281\C,-2.0317376521,3.6522299836,1.7012710058\C,0.3515143084,-3.522639 4555,-1.0526220048\C,-1.2292429375,2.4410673178,1.1831248495\C,1.59480 24906,-1.2537551473,3.0506014267\N,-3.7553222082,-3.1695853856,3.36760 99869\N,2.3654596259,-1.2525053406,1.9292768495\N,-1.5931524652,-3.983 0459884,3.6705401831\N,0.0471366372,-4.1335779749,1.9061931447\N,-2.93 59844189,-2.8242869115,0.402108749\N,-0.8395957088,-3.3784526909,-0.24 18269853\N,-1.0268420907,1.3403122116,2.1634810191\O,0.6858844339,-3.9 030058509,-4.6706045737\O,-2.5409722764,5.1957661751,-0.1442307154\O,1 .3929761048,-5.173413937,-2.4113490402\O,-3.4173149766,3.4784250741,1. 6591159375\O,2.2865470511,0.530195872,-0.6333904886\O,3.3041716493,4.5 367994721,-2.8545495186\O,1.876828092,-1.8446706109,4.0805934668\O,-0. 0103167216,1.2558399936,-1.5245069904\O,0.6840631807,4.3246197813,-3.0 334549159\O,0.7498212325,-2.2238507193,-1.5234340504\O,0.0227761547,2. 9847441362,0.8678523622\O,1.712885933,0.0732821398,-3.1127587238\O,1.9 951389702,4.2287403007,-0.7624900185\O,2.2792537816,2.3281768363,-2.37 79945177\P,1.4038578918,1.0472459268,-1.889702515\P,1.9212810339,3.929 492273,-2.3349934208\H,-2.710870085,-0.2891250163,4.5545371619\H,-0.53 71453647,-1.5685805969,4.6053913323\H,-2.9447458874,1.6081996058,2.916 9390621\H,0.8677855419,0.9740571226,1.4191898217\H,0.3468657764,-4.650 2548492,3.8797606866\H,-2.3008798139,-2.5612626916,-1.6028905485\H,0.8 799003023,-0.9921569014,-4.6338359167\H,-0.2569808641,-0.5829616574,-3 .3123017158\H,1.3555649632,5.2682522396,0.8528198226\H,0.6958980561,5. 8757503976,-0.6917220178\H,2.086754896,-2.5483029826,-3.0924619033\H,- 0.6058377509,3.7562038719,-0.9405472148\H,-0.8843239194,-3.0321834485, -3.6082323094\H,-1.2374601891,5.670725996,1.3191285167\H,-0.6806255757 ,-5.0629923596,-2.2399556303\H,-1.7075077121,3.8660521629,2.7281477409 \H,1.1139700741,-3.9455797771,-0.3937358075\H,-1.7033549291,1.99123531 87,0.2999215087\H,-3.9746628809,-3.5905374811,4.2621485528\H,-4.526339 3143,-3.0821804542,2.7179580675\H,3.1448435218,-1.8992318393,1.9444937 545\H,2.006020629,-0.9977090488,1.0164221933\H,-0.0181086765,-4.325477 3381,-5.1875199267\H,-2.4703372088,4.7121605461,-0.9844273531\H,1.5593 185608,-5.2911845132,-3.3653355897\H,-3.7495338381,4.0921421563,0.9709 964292\H,3.2437933223,0.6534638672,-0.7619360306\H,3.2792366352,4.7430 17005,-3.8052714631\\Version=IA64L-G03RevC.02\State=1-A\HF=-2936.12149 99\RMSD=4.561e-09\RMSF=3.333e-05\Dipole=-1.1949933,1.2614199,-0.885854 4\PG=C01 [X(C21H28N7O14P2)]\\@ WE'RE IN THE POSITION OF A VISITOR FROM ANOTHER DIMENSION WHO COMES TO EARTH AND SEES A CHESS MATCH. ASSUMING HE KNOWS IT'S A GAME, HE'S GOT TWO PROBLEMS: FIRST, FIGURE OUT THE RULES, AND SECOND, FIGURE OUT HOW TO WIN. NINETY PERCENT OF SCIENCE (INCLUDING VIRTUALLY ALL OF CHEMISRY) IS IN THAT SECOND CATEGORY. THEY'RE TRYING TO APPLY THE LAWS THAT ARE ALREADY KNOWN. -- SHELDON GLASHOW, 1979 Job cpu time: 0 days 11 hours 17 minutes 1.7 seconds. File lengths (MBytes): RWF= 337 Int= 0 D2E= 0 Chk= 48 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 22 04:47:35 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-32328.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 24645. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 22-Dec-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- -------- NAD_3305 -------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 1 Multiplicity = 1 C,0,-1.8916592059,-0.0333259705,3.8934077404 C,0,-0.6954843157,-0.7497850068,3.9120595599 C,0,-2.0417650669,1.0140034652,3.0023537243 C,0,0.1308911711,0.6347797104,2.135362936 C,0,-0.3794359611,-4.2701045236,3.166610444 C,0,-2.0855594349,-2.8798876658,-0.5916607436 C,0,0.7538839707,-0.924771322,-3.5510983047 C,0,0.9429797682,4.979198168,-0.1157468699 C,0,0.3198716571,-0.4328517336,3.0004807937 C,0,-2.2188236301,-3.3099065793,1.4841429644 C,0,-2.5399784344,-3.5057232642,2.8429575762 C,0,-0.9148723284,-3.6530292742,1.1130583901 C,0,1.0372078398,-2.2727470684,-2.9238385828 C,0,-0.2969428484,4.1236846358,0.0487393966 C,0,0.1422696096,-3.3974745354,-3.4629311541 C,0,-1.5143746208,4.7848067319,0.74152938 C,0,0.207429183,-4.4184029781,-2.302687281 C,0,-2.0317376521,3.6522299836,1.7012710058 C,0,0.3515143084,-3.5226394555,-1.0526220048 C,0,-1.2292429375,2.4410673178,1.1831248495 C,0,1.5948024906,-1.2537551473,3.0506014267 N,0,-3.7553222082,-3.1695853856,3.3676099869 N,0,2.3654596259,-1.2525053406,1.9292768495 N,0,-1.5931524652,-3.9830459884,3.6705401831 N,0,0.0471366372,-4.1335779749,1.9061931447 N,0,-2.9359844189,-2.8242869115,0.402108749 N,0,-0.8395957088,-3.3784526909,-0.2418269853 N,0,-1.0268420907,1.3403122116,2.1634810191 O,0,0.6858844339,-3.9030058509,-4.6706045737 O,0,-2.5409722764,5.1957661751,-0.1442307154 O,0,1.3929761048,-5.173413937,-2.4113490402 O,0,-3.4173149766,3.4784250741,1.6591159375 O,0,2.2865470511,0.530195872,-0.6333904886 O,0,3.3041716493,4.5367994721,-2.8545495186 O,0,1.876828092,-1.8446706109,4.0805934668 O,0,-0.0103167216,1.2558399936,-1.5245069904 O,0,0.6840631807,4.3246197813,-3.0334549159 O,0,0.7498212325,-2.2238507193,-1.5234340504 O,0,0.0227761547,2.9847441362,0.8678523622 O,0,1.712885933,0.0732821398,-3.1127587238 O,0,1.9951389702,4.2287403007,-0.7624900185 O,0,2.2792537816,2.3281768363,-2.3779945177 P,0,1.4038578918,1.0472459268,-1.889702515 P,0,1.9212810339,3.929492273,-2.3349934208 H,0,-2.710870085,-0.2891250163,4.5545371619 H,0,-0.5371453647,-1.5685805969,4.6053913323 H,0,-2.9447458874,1.6081996058,2.9169390621 H,0,0.8677855419,0.9740571226,1.4191898217 H,0,0.3468657764,-4.6502548492,3.8797606866 H,0,-2.3008798139,-2.5612626916,-1.6028905485 H,0,0.8799003023,-0.9921569014,-4.6338359167 H,0,-0.2569808641,-0.5829616574,-3.3123017158 H,0,1.3555649632,5.2682522396,0.8528198226 H,0,0.6958980561,5.8757503976,-0.6917220178 H,0,2.086754896,-2.5483029826,-3.0924619033 H,0,-0.6058377509,3.7562038719,-0.9405472148 H,0,-0.8843239194,-3.0321834485,-3.6082323094 H,0,-1.2374601891,5.670725996,1.3191285167 H,0,-0.6806255757,-5.0629923596,-2.2399556303 H,0,-1.7075077121,3.8660521629,2.7281477409 H,0,1.1139700741,-3.9455797771,-0.3937358075 H,0,-1.7033549291,1.9912353187,0.2999215087 H,0,-3.9746628809,-3.5905374811,4.2621485528 H,0,-4.5263393143,-3.0821804542,2.7179580675 H,0,3.1448435218,-1.8992318393,1.9444937545 H,0,2.006020629,-0.9977090488,1.0164221933 H,0,-0.0181086765,-4.3254773381,-5.1875199267 H,0,-2.4703372088,4.7121605461,-0.9844273531 H,0,1.5593185608,-5.2911845132,-3.3653355897 H,0,-3.7495338381,4.0921421563,0.9709964292 H,0,3.2437933223,0.6534638672,-0.7619360306 H,0,3.2792366352,4.743017005,-3.8052714631 Recover connectivity data from disk. Framework group C1[X(C21H28N7O14P2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.388380 -4.096878 0.161560 2 6 0 1.864902 -3.363795 1.247843 3 6 0 0.185689 -3.741459 -0.422067 4 6 0 -0.061383 -1.941171 1.099063 5 6 0 4.952942 -1.490081 1.285773 6 6 0 2.938889 0.491842 -2.028398 7 6 0 -0.191110 3.612102 -0.974700 8 6 0 -4.918462 -1.056338 0.622819 9 6 0 1.146959 -2.251346 1.705430 10 6 0 3.917936 -1.179758 -1.157275 11 6 0 4.518238 -2.403289 -0.796067 12 6 0 3.918648 -0.188669 -0.170631 13 6 0 1.204004 3.631766 -0.388153 14 6 0 -3.847679 -1.468291 -0.367173 15 6 0 2.284467 4.048124 -1.396018 16 6 0 -4.080223 -2.792556 -1.136215 17 6 0 3.547941 3.420476 -0.761670 18 6 0 -2.662397 -3.471074 -1.106505 19 6 0 3.002994 2.148712 -0.075037 20 6 0 -1.789731 -2.302440 -0.604373 21 6 0 1.717173 -1.477452 2.879222 22 7 0 4.549270 -3.482769 -1.632171 23 7 0 1.285937 -0.196078 3.032194 24 7 0 5.024783 -2.535953 0.442893 25 7 0 4.416520 -0.284657 1.065638 26 7 0 3.296400 -0.734872 -2.313439 27 7 0 3.287442 0.899188 -0.749353 28 7 0 -0.521883 -2.693393 0.069008 29 8 0 2.350734 5.462323 -1.468170 30 8 0 -4.525284 -2.624913 -2.470822 31 8 0 4.029283 4.268281 0.256616 32 8 0 -2.267561 -3.987158 -2.343263 33 8 0 -1.068011 1.367244 1.703110 34 8 0 -5.632455 2.423059 1.432756 35 8 0 2.500575 -2.035771 3.630330 36 8 0 -1.592025 0.884583 -0.764415 37 8 0 -5.022516 1.494059 -0.956162 38 8 0 1.577244 2.310991 0.014784 39 8 0 -2.606574 -1.660074 0.335131 40 8 0 -1.189135 3.348497 0.046278 41 8 0 -4.560255 0.184928 1.270469 42 8 0 -3.232994 2.267995 0.821105 43 15 0 -1.736566 1.876618 0.318056 44 15 0 -4.678556 1.571366 0.475759 45 1 0 1.948092 -4.931766 -0.242562 46 1 0 2.797158 -3.620955 1.738733 47 1 0 -0.243473 -4.251550 -1.277266 48 1 0 -0.700500 -1.122197 1.402110 49 1 0 5.375462 -1.653415 2.273402 50 1 0 2.407159 1.149207 -2.703384 51 1 0 -0.434887 4.600495 -1.370166 52 1 0 -0.276485 2.861103 -1.764900 53 1 0 -5.008829 -1.782624 1.432907 54 1 0 -5.878072 -0.961327 0.106366 55 1 0 1.238315 4.319736 0.467086 56 1 0 -3.706416 -0.654507 -1.093084 57 1 0 2.078171 3.606404 -2.381294 58 1 0 -4.816434 -3.436645 -0.648057 59 1 0 4.330540 3.181843 -1.495608 60 1 0 -2.650627 -4.261471 -0.344629 61 1 0 3.445497 2.060369 0.920320 62 1 0 -1.513596 -1.624401 -1.423636 63 1 0 5.222904 -4.199835 -1.392290 64 1 0 4.429021 -3.300392 -2.620317 65 1 0 1.767912 0.335590 3.747005 66 1 0 0.865802 0.335439 2.278272 67 1 0 2.737588 5.722621 -2.318980 68 1 0 -4.300534 -1.734117 -2.788255 69 1 0 3.860274 5.181716 -0.041214 70 1 0 -2.973628 -3.745955 -2.978729 71 1 0 -1.385434 1.855599 2.483361 72 1 0 -6.074696 3.148122 0.957650 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0883384 0.0601356 0.0438173 556 basis functions, 864 primitive gaussians, 556 cartesian basis functions 172 alpha electrons 172 beta electrons nuclear repulsion energy 6713.4941152285 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the checkpoint file: temp.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RPBE+HF-PBE) = -2918.03642735 A.U. after 13 cycles Convg = 0.2661D-08 -V/T = 2.0088 S**2 = 0.0000 NROrb= 556 NOA= 172 NOB= 172 NVA= 384 NVB= 384 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 8193 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T. Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 PrismC: NFx= 2048 NFxT= 4 NFxU= 4. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 91.2240 Anisotropy = 165.7143 XX= 81.8890 YX= 73.2002 ZX= -24.8153 XY= 65.8537 YY= 80.5118 ZY= -67.7620 XZ= -26.9958 YZ= -67.7932 ZZ= 111.2712 Eigenvalues: 0.6724 71.2994 201.7002 2 C Isotropic = 73.4051 Anisotropy = 205.0965 XX= 36.9138 YX= 68.8878 ZX= -76.3069 XY= 61.5609 YY= 90.3355 ZY= -61.9794 XZ= -71.8676 YZ= -62.6883 ZZ= 92.9658 Eigenvalues: -19.6091 29.6882 210.1360 3 C Isotropic = 80.3480 Anisotropy = 149.8040 XX= 91.8193 YX= 34.0578 ZX= -36.5809 XY= 35.5081 YY= 76.8176 ZY= -75.4967 XZ= -37.1126 YZ= -77.6505 ZZ= 72.4070 Eigenvalues: -2.0551 62.8817 180.2173 4 C Isotropic = 80.3169 Anisotropy = 150.1450 XX= 84.3941 YX= 36.6964 ZX= -37.0860 XY= 48.2805 YY= 69.6924 ZY= -71.6054 XZ= -30.9800 YZ= -71.3682 ZZ= 86.8641 Eigenvalues: 4.8608 55.6763 180.4136 5 C Isotropic = 67.9441 Anisotropy = 128.8781 XX= 124.8519 YX= 29.9088 ZX= -48.6205 XY= 28.2057 YY= 66.5901 ZY= -9.8390 XZ= -51.3340 YZ= -3.5584 ZZ= 12.3905 Eigenvalues: -6.8534 56.8230 153.8629 6 C Isotropic = 84.9415 Anisotropy = 83.2254 XX= 113.6642 YX= 16.6214 ZX= -47.6858 XY= 23.1001 YY= 100.0801 ZY= 15.0567 XZ= -41.7669 YZ= 1.1439 ZZ= 41.0801 Eigenvalues: 16.6943 97.7050 140.4251 7 C Isotropic = 140.8950 Anisotropy = 59.0266 XX= 163.8216 YX= 7.0781 ZX= -20.5033 XY= 7.8956 YY= 111.7587 ZY= -12.9718 XZ= -20.9991 YZ= -10.5623 ZZ= 147.1047 Eigenvalues: 108.1693 134.2696 180.2461 8 C Isotropic = 144.0226 Anisotropy = 56.3059 XX= 132.4959 YX= 10.4485 ZX= -6.2184 XY= 8.6248 YY= 167.9575 ZY= 22.9793 XZ= -6.6274 YZ= 27.5557 ZZ= 131.6144 Eigenvalues: 113.2657 137.2422 181.5598 9 C Isotropic = 85.7394 Anisotropy = 151.0381 XX= 76.8603 YX= 26.0023 ZX= -58.0948 XY= 11.7619 YY= 100.0783 ZY= -68.7985 XZ= -40.1720 YZ= -81.4834 ZZ= 80.2796 Eigenvalues: 4.2528 66.5339 186.4315 10 C Isotropic = 100.5406 Anisotropy = 98.7523 XX= 143.1730 YX= 29.6538 ZX= -29.7241 XY= 25.9654 YY= 81.3795 ZY= -14.8395 XZ= -33.6697 YZ= -6.6843 ZZ= 77.0693 Eigenvalues: 64.3065 70.9399 166.3755 11 C Isotropic = 69.5386 Anisotropy = 136.7196 XX= 132.8406 YX= 31.1167 ZX= -42.9113 XY= 44.6430 YY= 36.4387 ZY= -7.5821 XZ= -31.8766 YZ= -34.5115 ZZ= 39.3366 Eigenvalues: 16.6953 31.2356 160.6850 12 C Isotropic = 74.7515 Anisotropy = 121.5647 XX= 125.2416 YX= 53.1741 ZX= -26.3089 XY= 42.3481 YY= 36.5438 ZY= -8.3075 XZ= -41.5272 YZ= 14.7030 ZZ= 62.4691 Eigenvalues: 9.8217 58.6380 155.7946 13 C Isotropic = 133.8557 Anisotropy = 50.2411 XX= 128.5173 YX= 1.7646 ZX= -3.3091 XY= -18.4029 YY= 155.6868 ZY= -22.2625 XZ= -10.8926 YZ= -24.6469 ZZ= 117.3631 Eigenvalues: 102.3806 131.8368 167.3498 14 C Isotropic = 127.4120 Anisotropy = 39.8425 XX= 137.8959 YX= -4.8120 ZX= 16.4999 XY= 3.6983 YY= 123.5970 ZY= 15.4151 XZ= 27.4818 YZ= 5.6716 ZZ= 120.7433 Eigenvalues: 101.8675 126.3949 153.9737 15 C Isotropic = 138.1582 Anisotropy = 46.6890 XX= 140.0025 YX= 6.6571 ZX= -4.5531 XY= 2.3730 YY= 163.1987 ZY= -14.0922 XZ= -4.4229 YZ= -19.6766 ZZ= 111.2734 Eigenvalues: 105.9940 139.1964 169.2842 16 C Isotropic = 143.0282 Anisotropy = 36.7921 XX= 140.4426 YX= -11.6441 ZX= 15.6800 XY= -11.3521 YY= 128.6694 ZY= 11.6515 XZ= 12.6405 YZ= 5.4206 ZZ= 159.9726 Eigenvalues: 116.4690 145.0593 167.5563 17 C Isotropic = 136.5407 Anisotropy = 22.9142 XX= 131.1905 YX= 6.3311 ZX= -2.1520 XY= 13.7673 YY= 146.4247 ZY= 6.6800 XZ= 4.4320 YZ= -1.5304 ZZ= 132.0070 Eigenvalues: 126.1949 131.6104 151.8169 18 C Isotropic = 138.7713 Anisotropy = 39.0529 XX= 136.6191 YX= 8.5470 ZX= -3.3069 XY= 2.7546 YY= 140.6298 ZY= 27.4966 XZ= -4.4968 YZ= 22.2649 ZZ= 139.0651 Eigenvalues: 113.0291 138.4783 164.8066 19 C Isotropic = 125.2187 Anisotropy = 40.7918 XX= 149.1550 YX= 5.9184 ZX= -8.7857 XY= 2.1492 YY= 123.4703 ZY= -6.7514 XZ= -12.8247 YZ= -2.5213 ZZ= 103.0308 Eigenvalues: 100.0449 123.1980 152.4133 20 C Isotropic = 118.6555 Anisotropy = 31.4555 XX= 128.7954 YX= -8.9066 ZX= 2.2180 XY= -6.9884 YY= 120.9498 ZY= 10.5165 XZ= -13.0273 YZ= 21.2710 ZZ= 106.2215 Eigenvalues: 96.0661 120.2746 139.6259 21 C Isotropic = 64.4050 Anisotropy = 95.8040 XX= 114.2314 YX= -11.7764 ZX= -24.8940 XY= -5.5342 YY= 22.3007 ZY= -60.0233 XZ= -30.1491 YZ= -58.2047 ZZ= 56.6830 Eigenvalues: -26.0521 90.9928 128.2744 22 N Isotropic = 201.8645 Anisotropy = 64.1876 XX= 200.0760 YX= 13.7204 ZX= -11.0014 XY= 3.3032 YY= 222.8527 ZY= 32.9346 XZ= -27.8427 YZ= 40.2131 ZZ= 182.6649 Eigenvalues: 151.8307 209.1066 244.6562 23 N Isotropic = 181.2214 Anisotropy = 96.5118 XX= 171.9935 YX= -16.4778 ZX= -59.5106 XY= 13.2851 YY= 237.5365 ZY= 36.4662 XZ= -49.2384 YZ= 8.8950 ZZ= 134.1342 Eigenvalues: 93.3232 204.7784 245.5626 24 N Isotropic = 39.5431 Anisotropy = 361.1038 XX= 214.6719 YX= 80.3373 ZX= -102.3422 XY= 77.7988 YY= -24.8692 ZY= -79.9257 XZ= -100.8090 YZ= -78.9843 ZZ= -71.1733 Eigenvalues: -135.1911 -26.4585 280.2790 25 N Isotropic = 50.5217 Anisotropy = 375.8040 XX= 206.2521 YX= 126.3909 ZX= -127.4698 XY= 121.8416 YY= -18.5664 ZY= 1.2319 XZ= -128.5986 YZ= 12.6786 ZZ= -36.1206 Eigenvalues: -129.8440 -19.6486 301.0577 26 N Isotropic = 32.5042 Anisotropy = 365.9835 XX= 170.8700 YX= 138.4186 ZX= -131.5842 XY= 142.2509 YY= -58.2935 ZY= 35.9692 XZ= -129.7647 YZ= 33.6576 ZZ= -15.0639 Eigenvalues: -179.8212 0.8406 276.4932 27 N Isotropic = 117.0820 Anisotropy = 111.4194 XX= 172.0593 YX= 34.6874 ZX= -18.4531 XY= 43.5033 YY= 77.8722 ZY= 4.2846 XZ= -22.3226 YZ= -18.6558 ZZ= 101.3143 Eigenvalues: 63.7583 96.1259 191.3616 28 N Isotropic = 83.0745 Anisotropy = 223.6911 XX= 36.4653 YX= 63.9944 ZX= -85.0614 XY= 71.7055 YY= 104.3231 ZY= -66.2753 XZ= -89.6444 YZ= -61.2916 ZZ= 108.4350 Eigenvalues: -26.9402 43.9617 232.2019 29 O Isotropic = 332.4757 Anisotropy = 84.1479 XX= 315.4691 YX= 43.9182 ZX= -32.7057 XY= 4.1085 YY= 314.0785 ZY= 7.2308 XZ= -30.3175 YZ= -30.0589 ZZ= 367.8794 Eigenvalues: 287.6882 321.1645 388.5742 30 O Isotropic = 312.6705 Anisotropy = 87.4395 XX= 266.7391 YX= 29.8282 ZX= -5.4577 XY= 17.1313 YY= 365.5720 ZY= -17.8168 XZ= 19.9763 YZ= 19.6832 ZZ= 305.7003 Eigenvalues: 260.3996 306.6484 370.9635 31 O Isotropic = 321.0221 Anisotropy = 74.8359 XX= 289.9579 YX= -15.2759 ZX= -15.8051 XY= 0.6103 YY= 344.6374 ZY= -29.7798 XZ= 14.5602 YZ= -36.2679 ZZ= 328.4711 Eigenvalues: 287.8910 304.2626 370.9127 32 O Isotropic = 334.6029 Anisotropy = 53.6618 XX= 353.8376 YX= 1.4014 ZX= 39.7887 XY= -14.9177 YY= 333.0064 ZY= 16.5882 XZ= 19.4864 YZ= 1.1297 ZZ= 316.9646 Eigenvalues: 297.1071 336.3241 370.3774 33 O Isotropic = 256.1129 Anisotropy = 94.7322 XX= 249.7112 YX= -8.9460 ZX= 37.4493 XY= -6.6142 YY= 224.3439 ZY= -19.7851 XZ= 33.2458 YZ= -23.7018 ZZ= 294.2837 Eigenvalues: 217.8279 231.2431 319.2677 34 O Isotropic = 255.6481 Anisotropy = 104.1654 XX= 254.2450 YX= -18.2568 ZX= -22.9393 XY= -24.5466 YY= 249.3611 ZY= 33.0333 XZ= -47.7021 YZ= 56.2196 ZZ= 263.3382 Eigenvalues: 209.4979 232.3547 325.0916 35 O Isotropic = -68.5151 Anisotropy = 624.8450 XX= 64.8092 YX= 189.2676 ZX= -291.4597 XY= 196.4856 YY= -200.0948 ZY= -17.0375 XZ= -299.4166 YZ= -9.1205 ZZ= -70.2597 Eigenvalues: -386.6067 -166.9869 348.0483 36 O Isotropic = 230.1169 Anisotropy = 52.6039 XX= 227.0421 YX= -10.8522 ZX= 4.4224 XY= -8.7925 YY= 231.7840 ZY= 32.4119 XZ= 11.9531 YZ= 34.5735 ZZ= 231.5244 Eigenvalues: 193.3470 231.8174 265.1861 37 O Isotropic = 195.3069 Anisotropy = 63.2629 XX= 187.0814 YX= -11.4865 ZX= 14.5012 XY= 6.9603 YY= 164.1075 ZY= -2.9196 XZ= 8.5660 YZ= 9.6596 ZZ= 234.7319 Eigenvalues: 163.5829 184.8556 237.4822 38 O Isotropic = 277.9999 Anisotropy = 90.0004 XX= 336.4753 YX= -4.6065 ZX= -16.3235 XY= -1.3174 YY= 297.5116 ZY= -26.2321 XZ= -11.5900 YZ= 9.7309 ZZ= 200.0127 Eigenvalues: 197.8733 298.1261 338.0001 39 O Isotropic = 273.2466 Anisotropy = 66.1177 XX= 308.1126 YX= -18.3540 ZX= 16.4627 XY= -27.5678 YY= 239.4567 ZY= 19.6354 XZ= 21.5431 YZ= 52.9133 ZZ= 272.1705 Eigenvalues: 207.3185 295.0963 317.3251 40 O Isotropic = 261.0513 Anisotropy = 88.0905 XX= 254.5492 YX= 16.0448 ZX= 21.7169 XY= 28.4196 YY= 306.8016 ZY= -1.2277 XZ= 31.1540 YZ= 26.6192 ZZ= 221.8031 Eigenvalues: 207.0801 256.2955 319.7783 41 O Isotropic = 268.3473 Anisotropy = 100.1168 XX= 255.6971 YX= -24.2116 ZX= -10.9136 XY= -4.0812 YY= 281.0833 ZY= -33.5186 XZ= -16.3873 YZ= -86.5868 ZZ= 268.2615 Eigenvalues: 206.4658 263.4843 335.0919 42 O Isotropic = 195.8930 Anisotropy = 101.0890 XX= 262.7180 YX= 12.2263 ZX= -1.6544 XY= 2.3104 YY= 161.8867 ZY= 0.3567 XZ= -3.3954 YZ= 9.8371 ZZ= 163.0742 Eigenvalues: 156.8682 167.5251 263.2856 43 P Isotropic = 443.5600 Anisotropy = 201.8787 XX= 367.9488 YX= 11.0375 ZX= -8.5219 XY= 10.1043 YY= 492.0215 ZY= 109.8920 XZ= 7.1458 YZ= 81.9642 ZZ= 470.7095 Eigenvalues: 364.8328 387.7012 578.1458 44 P Isotropic = 445.0768 Anisotropy = 215.9503 XX= 376.6127 YX= 8.9732 ZX= 32.6076 XY= -19.8562 YY= 374.7859 ZY= 3.8154 XZ= 33.9382 YZ= -1.6451 ZZ= 583.8319 Eigenvalues: 367.2970 378.8898 589.0437 45 H Isotropic = 23.6821 Anisotropy = 3.2380 XX= 25.0355 YX= 1.0109 ZX= 2.0780 XY= -0.8496 YY= 24.4481 ZY= 1.5023 XZ= 0.8230 YZ= 1.2442 ZZ= 21.5627 Eigenvalues: 20.6137 24.5919 25.8408 46 H Isotropic = 23.0724 Anisotropy = 2.4445 XX= 22.0025 YX= 1.9864 ZX= -1.9759 XY= -0.8572 YY= 24.2303 ZY= 0.8208 XZ= 0.1976 YZ= 0.9709 ZZ= 22.9845 Eigenvalues: 21.1775 23.3377 24.7021 47 H Isotropic = 22.6627 Anisotropy = 9.8251 XX= 27.5354 YX= -3.1448 ZX= 3.6397 XY= -3.6385 YY= 21.1299 ZY= 2.9593 XZ= 2.0321 YZ= 3.5130 ZZ= 19.3228 Eigenvalues: 15.3300 23.4454 29.2128 48 H Isotropic = 22.5714 Anisotropy = 9.9657 XX= 25.7336 YX= -1.3229 ZX= 5.5400 XY= 0.4621 YY= 22.7367 ZY= 2.6551 XZ= 5.8629 YZ= 2.7927 ZZ= 19.2438 Eigenvalues: 15.0594 23.4396 29.2152 49 H Isotropic = 22.8973 Anisotropy = 5.4251 XX= 21.9058 YX= -2.6047 ZX= 3.5091 XY= -2.1647 YY= 22.8315 ZY= 0.0950 XZ= 2.4586 YZ= 0.5147 ZZ= 23.9548 Eigenvalues: 18.6547 23.5232 26.5141 50 H Isotropic = 25.0047 Anisotropy = 3.8290 XX= 21.9710 YX= -1.1963 ZX= 1.1057 XY= -1.8913 YY= 26.5200 ZY= 0.1727 XZ= 0.2631 YZ= 1.7293 ZZ= 26.5230 Eigenvalues: 21.3260 26.1307 27.5573 51 H Isotropic = 27.1583 Anisotropy = 8.6085 XX= 28.7724 YX= 0.0475 ZX= -1.4823 XY= -1.3833 YY= 28.9012 ZY= -5.4151 XZ= -0.4796 YZ= -6.6427 ZZ= 23.8014 Eigenvalues: 19.6510 28.9267 32.8973 52 H Isotropic = 27.5324 Anisotropy = 5.7352 XX= 28.7479 YX= 2.1784 ZX= -1.9984 XY= 3.9530 YY= 24.7438 ZY= -1.1079 XZ= -0.9171 YZ= 0.3789 ZZ= 29.1054 Eigenvalues: 23.0601 28.1811 31.3559 53 H Isotropic = 27.3912 Anisotropy = 9.1542 XX= 25.2161 YX= 2.8017 ZX= -4.1598 XY= 2.5501 YY= 30.1414 ZY= -2.9940 XZ= -4.3186 YZ= -0.9620 ZZ= 26.8162 Eigenvalues: 21.6153 27.0644 33.4940 54 H Isotropic = 27.4135 Anisotropy = 8.2964 XX= 32.1083 YX= 0.6743 ZX= 0.5064 XY= 2.5261 YY= 27.4733 ZY= 3.4690 XZ= 1.4051 YZ= 2.2840 ZZ= 22.6590 Eigenvalues: 21.3119 27.9843 32.9444 55 H Isotropic = 27.4072 Anisotropy = 5.8596 XX= 27.3325 YX= 0.3646 ZX= -0.8261 XY= 0.5874 YY= 29.6020 ZY= 3.4758 XZ= -1.5715 YZ= 2.9345 ZZ= 25.2872 Eigenvalues: 23.1846 27.7235 31.3136 56 H Isotropic = 27.8407 Anisotropy = 6.8706 XX= 26.6838 YX= -1.5724 ZX= 2.4932 XY= -1.4990 YY= 32.0045 ZY= 0.6032 XZ= 1.1586 YZ= -0.0187 ZZ= 24.8337 Eigenvalues: 23.5753 27.5257 32.4211 57 H Isotropic = 28.4426 Anisotropy = 3.3381 XX= 25.2854 YX= 0.3318 ZX= 0.0830 XY= 1.8715 YY= 29.3790 ZY= 1.1134 XZ= 0.2307 YZ= -1.1661 ZZ= 30.6633 Eigenvalues: 25.0033 29.6565 30.6679 58 H Isotropic = 28.0646 Anisotropy = 9.5275 XX= 29.9991 YX= 4.0003 ZX= -0.8547 XY= 4.2453 YY= 28.2772 ZY= -1.4501 XZ= -3.8294 YZ= -2.3332 ZZ= 25.9177 Eigenvalues: 24.8502 24.9274 34.4163 59 H Isotropic = 28.3221 Anisotropy = 6.6937 XX= 28.9054 YX= 2.8261 ZX= -3.9516 XY= -1.0041 YY= 28.4400 ZY= 2.0324 XZ= -4.8569 YZ= 1.6780 ZZ= 27.6210 Eigenvalues: 23.0648 29.1170 32.7846 60 H Isotropic = 28.1867 Anisotropy = 6.3485 XX= 26.7881 YX= 1.0328 ZX= 0.4575 XY= 0.5911 YY= 31.4488 ZY= -0.7857 XZ= -0.1730 YZ= -3.8150 ZZ= 26.3232 Eigenvalues: 25.3144 26.8266 32.4190 61 H Isotropic = 25.4314 Anisotropy = 7.8880 XX= 23.3209 YX= -1.0374 ZX= 5.3635 XY= -2.1130 YY= 26.9759 ZY= -1.4426 XZ= 3.9983 YZ= -1.3759 ZZ= 25.9974 Eigenvalues: 19.7660 25.8381 30.6901 62 H Isotropic = 27.0121 Anisotropy = 3.4320 XX= 27.8286 YX= 1.3294 ZX= -1.1505 XY= 0.9651 YY= 28.2105 ZY= -1.1347 XZ= 0.8496 YZ= -0.4601 ZZ= 24.9972 Eigenvalues: 24.8052 26.9311 29.3001 63 H Isotropic = 27.5974 Anisotropy = 15.4520 XX= 27.5279 YX= -8.9811 ZX= 0.4365 XY= -7.1586 YY= 31.6127 ZY= -1.4381 XZ= -0.9515 YZ= 1.6514 ZZ= 23.6517 Eigenvalues: 21.2381 23.6554 37.8987 64 H Isotropic = 27.2356 Anisotropy = 12.9960 XX= 21.2791 YX= -3.8097 ZX= 0.4121 XY= -2.5668 YY= 24.7629 ZY= 0.9866 XZ= 1.3417 YZ= 2.1548 ZZ= 35.6648 Eigenvalues: 19.2397 26.5676 35.8996 65 H Isotropic = 27.2081 Anisotropy = 12.6320 XX= 23.5561 YX= 1.0360 ZX= 1.3732 XY= 3.4739 YY= 28.4051 ZY= 7.2355 XZ= 2.9088 YZ= 4.2946 ZZ= 29.6632 Eigenvalues: 22.6590 23.3359 35.6294 66 H Isotropic = 25.7412 Anisotropy = 13.7495 XX= 25.7888 YX= -4.7639 ZX= 2.9905 XY= -4.5418 YY= 27.4777 ZY= -4.2656 XZ= 5.2593 YZ= -5.0791 ZZ= 23.9571 Eigenvalues: 20.3974 21.9187 34.9076 67 H Isotropic = 31.7226 Anisotropy = 23.6001 XX= 25.3165 YX= 4.6077 ZX= -7.5850 XY= 3.3255 YY= 31.5368 ZY= -7.8076 XZ= -6.7062 YZ= -10.0235 ZZ= 38.3145 Eigenvalues: 22.1564 25.5554 47.4560 68 H Isotropic = 31.9496 Anisotropy = 15.8870 XX= 24.9387 YX= 2.7014 ZX= 1.7142 XY= 1.1243 YY= 39.3554 ZY= -6.9679 XZ= 2.6512 YZ= -4.8037 ZZ= 31.5545 Eigenvalues: 23.3356 29.9722 42.5409 69 H Isotropic = 29.7699 Anisotropy = 19.6352 XX= 24.1819 YX= 1.5268 ZX= 7.3465 XY= 0.5981 YY= 42.3391 ZY= -1.8279 XZ= 4.7351 YZ= -4.6368 ZZ= 22.7889 Eigenvalues: 17.0179 29.4318 42.8601 70 H Isotropic = 28.9583 Anisotropy = 18.6119 XX= 31.8026 YX= -6.4278 ZX= 9.0208 XY= -5.1513 YY= 21.8346 ZY= 1.2555 XZ= 7.8005 YZ= 2.0774 ZZ= 33.2377 Eigenvalues: 17.2642 28.2444 41.3663 71 H Isotropic = 28.1048 Anisotropy = 16.9542 XX= 24.3410 YX= -1.9489 ZX= -1.7368 XY= -2.0235 YY= 22.8589 ZY= 5.5150 XZ= -1.9985 YZ= 5.5816 ZZ= 37.1145 Eigenvalues: 20.4957 24.4110 39.4076 72 H Isotropic = 28.1024 Anisotropy = 19.7106 XX= 29.3707 YX= -9.4173 ZX= 0.6326 XY= -9.7122 YY= 33.1089 ZY= -2.2061 XZ= 0.8861 YZ= -2.3288 ZZ= 21.8276 Eigenvalues: 20.6817 22.3827 41.2428 End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.05406 -77.04682 -19.27815 -19.27704 -19.27310 Alpha occ. eigenvalues -- -19.26809 -19.26799 -19.25802 -19.25314 -19.24231 Alpha occ. eigenvalues -- -19.23960 -19.22941 -19.19934 -19.19287 -19.19027 Alpha occ. eigenvalues -- -19.18574 -14.58046 -14.48870 -14.43613 -14.42882 Alpha occ. eigenvalues -- -14.41371 -14.40937 -14.40226 -10.41112 -10.39233 Alpha occ. eigenvalues -- -10.39130 -10.38929 -10.37648 -10.36796 -10.36701 Alpha occ. eigenvalues -- -10.36460 -10.36096 -10.35932 -10.35232 -10.35031 Alpha occ. eigenvalues -- -10.34875 -10.34757 -10.34607 -10.34530 -10.34249 Alpha occ. eigenvalues -- -10.34201 -10.33416 -10.33002 -10.30158 -6.84407 Alpha occ. eigenvalues -- -6.83752 -4.97725 -4.97631 -4.97589 -4.97027 Alpha occ. eigenvalues -- -4.96985 -4.96930 -1.25802 -1.25192 -1.22594 Alpha occ. eigenvalues -- -1.21133 -1.20066 -1.19255 -1.18516 -1.18106 Alpha occ. eigenvalues -- -1.18045 -1.17772 -1.16850 -1.16577 -1.16541 Alpha occ. eigenvalues -- -1.13977 -1.11427 -1.10872 -1.10203 -1.06315 Alpha occ. eigenvalues -- -1.03501 -1.02868 -1.01038 -0.98776 -0.96724 Alpha occ. eigenvalues -- -0.93780 -0.92311 -0.91968 -0.89816 -0.88324 Alpha occ. eigenvalues -- -0.86192 -0.84470 -0.84059 -0.81165 -0.78903 Alpha occ. eigenvalues -- -0.78030 -0.77083 -0.76694 -0.76379 -0.75215 Alpha occ. eigenvalues -- -0.73412 -0.72883 -0.71883 -0.70903 -0.70101 Alpha occ. eigenvalues -- -0.69347 -0.68777 -0.68563 -0.67815 -0.67340 Alpha occ. eigenvalues -- -0.66689 -0.65789 -0.65692 -0.65261 -0.64473 Alpha occ. eigenvalues -- -0.63937 -0.63489 -0.63186 -0.62296 -0.61923 Alpha occ. eigenvalues -- -0.61480 -0.61135 -0.60472 -0.60103 -0.59351 Alpha occ. eigenvalues -- -0.58998 -0.58608 -0.58345 -0.57933 -0.57805 Alpha occ. eigenvalues -- -0.57514 -0.56746 -0.56083 -0.55485 -0.55223 Alpha occ. eigenvalues -- -0.54921 -0.54529 -0.54131 -0.53970 -0.53611 Alpha occ. eigenvalues -- -0.52873 -0.52311 -0.52086 -0.51847 -0.51464 Alpha occ. eigenvalues -- -0.50975 -0.50708 -0.50367 -0.49886 -0.49493 Alpha occ. eigenvalues -- -0.48469 -0.47878 -0.47228 -0.46439 -0.46305 Alpha occ. eigenvalues -- -0.46109 -0.45953 -0.45656 -0.45220 -0.44704 Alpha occ. eigenvalues -- -0.43680 -0.43631 -0.43277 -0.43002 -0.42088 Alpha occ. eigenvalues -- -0.41849 -0.41267 -0.41192 -0.40779 -0.40665 Alpha occ. eigenvalues -- -0.40297 -0.40235 -0.38871 -0.38448 -0.37947 Alpha occ. eigenvalues -- -0.37367 -0.37278 -0.36375 -0.36304 -0.36129 Alpha occ. eigenvalues -- -0.33958 -0.31952 Alpha virt. eigenvalues -- -0.19349 -0.16488 -0.10408 -0.07615 -0.06235 Alpha virt. eigenvalues -- -0.05749 -0.04523 -0.03636 -0.02512 -0.02049 Alpha virt. eigenvalues -- -0.01918 -0.00604 0.00207 0.00306 0.00800 Alpha virt. eigenvalues -- 0.01471 0.02293 0.02522 0.02834 0.03254 Alpha virt. eigenvalues -- 0.03490 0.04215 0.04235 0.04652 0.05257 Alpha virt. eigenvalues -- 0.05641 0.05763 0.06064 0.06495 0.06959 Alpha virt. eigenvalues -- 0.07096 0.07638 0.07792 0.08026 0.08470 Alpha virt. eigenvalues -- 0.08655 0.08828 0.09223 0.09423 0.09607 Alpha virt. eigenvalues -- 0.10033 0.10172 0.10353 0.10711 0.11143 Alpha virt. eigenvalues -- 0.11745 0.12055 0.12540 0.12582 0.13031 Alpha virt. eigenvalues -- 0.13730 0.14488 0.14724 0.15124 0.15580 Alpha virt. eigenvalues -- 0.15823 0.16421 0.16623 0.17172 0.17797 Alpha virt. eigenvalues -- 0.18342 0.18605 0.19253 0.19587 0.20147 Alpha virt. eigenvalues -- 0.21137 0.21504 0.22047 0.23339 0.24051 Alpha virt. eigenvalues -- 0.24697 0.25418 0.26556 0.27097 0.29049 Alpha virt. eigenvalues -- 0.29565 0.31089 0.32548 0.33671 0.35894 Alpha virt. eigenvalues -- 0.36571 0.37298 0.37731 0.39128 0.41286 Alpha virt. eigenvalues -- 0.41654 0.42183 0.44320 0.45705 0.47698 Alpha virt. eigenvalues -- 0.47802 0.48268 0.52028 0.52178 0.54800 Alpha virt. eigenvalues -- 0.55467 0.55509 0.56045 0.56322 0.56683 Alpha virt. eigenvalues -- 0.57815 0.58246 0.59002 0.59475 0.59883 Alpha virt. eigenvalues -- 0.60467 0.61789 0.62298 0.62550 0.62864 Alpha virt. eigenvalues -- 0.63373 0.64520 0.64756 0.64980 0.65656 Alpha virt. eigenvalues -- 0.65786 0.66167 0.66390 0.66781 0.67502 Alpha virt. eigenvalues -- 0.68117 0.68655 0.68948 0.69598 0.70544 Alpha virt. eigenvalues -- 0.71217 0.71871 0.72558 0.73076 0.73468 Alpha virt. eigenvalues -- 0.73998 0.75101 0.75195 0.76014 0.76511 Alpha virt. eigenvalues -- 0.76647 0.78232 0.78360 0.79467 0.80125 Alpha virt. eigenvalues -- 0.80740 0.81293 0.82102 0.82488 0.83073 Alpha virt. eigenvalues -- 0.83814 0.83912 0.84049 0.84970 0.85817 Alpha virt. eigenvalues -- 0.86865 0.87089 0.88019 0.88417 0.89126 Alpha virt. eigenvalues -- 0.89654 0.90030 0.90318 0.91383 0.91418 Alpha virt. eigenvalues -- 0.92245 0.92796 0.93498 0.93763 0.94476 Alpha virt. eigenvalues -- 0.94648 0.95279 0.96167 0.96326 0.97415 Alpha virt. eigenvalues -- 0.97941 0.98500 0.99476 0.99922 1.00148 Alpha virt. eigenvalues -- 1.00505 1.00981 1.01504 1.02184 1.03134 Alpha virt. eigenvalues -- 1.03601 1.04272 1.04891 1.05556 1.05853 Alpha virt. eigenvalues -- 1.06494 1.07803 1.08274 1.09875 1.12004 Alpha virt. eigenvalues -- 1.12902 1.14113 1.14546 1.15375 1.17290 Alpha virt. eigenvalues -- 1.19146 1.20060 1.20399 1.22663 1.23775 Alpha virt. eigenvalues -- 1.25605 1.26010 1.26554 1.28545 1.30476 Alpha virt. eigenvalues -- 1.31219 1.31905 1.32908 1.33970 1.34926 Alpha virt. eigenvalues -- 1.36729 1.38344 1.38859 1.40022 1.40334 Alpha virt. eigenvalues -- 1.41370 1.41839 1.42923 1.43821 1.44075 Alpha virt. eigenvalues -- 1.44667 1.46114 1.47099 1.47707 1.48259 Alpha virt. eigenvalues -- 1.48561 1.50221 1.50434 1.51359 1.51803 Alpha virt. eigenvalues -- 1.51956 1.52291 1.52613 1.52909 1.53179 Alpha virt. eigenvalues -- 1.54511 1.55422 1.55595 1.56525 1.57425 Alpha virt. eigenvalues -- 1.57563 1.57828 1.58716 1.59735 1.60358 Alpha virt. eigenvalues -- 1.60644 1.61897 1.62400 1.63865 1.64113 Alpha virt. eigenvalues -- 1.64721 1.65525 1.65897 1.67502 1.68533 Alpha virt. eigenvalues -- 1.71156 1.71714 1.72470 1.73930 1.75215 Alpha virt. eigenvalues -- 1.76326 1.77894 1.80190 1.81083 1.83513 Alpha virt. eigenvalues -- 1.84682 1.85945 1.86211 1.88208 1.89796 Alpha virt. eigenvalues -- 1.90783 1.91053 1.93056 1.93287 1.94547 Alpha virt. eigenvalues -- 1.95532 1.96653 1.96936 1.97573 1.97910 Alpha virt. eigenvalues -- 1.98524 1.98807 1.99412 2.00313 2.00831 Alpha virt. eigenvalues -- 2.00984 2.02756 2.05011 2.05798 2.06550 Alpha virt. eigenvalues -- 2.07782 2.09402 2.09917 2.10651 2.11021 Alpha virt. eigenvalues -- 2.11438 2.12170 2.12794 2.13220 2.13628 Alpha virt. eigenvalues -- 2.14536 2.15743 2.16007 2.16573 2.17677 Alpha virt. eigenvalues -- 2.18481 2.21163 2.21261 2.22224 2.23382 Alpha virt. eigenvalues -- 2.24512 2.25811 2.28813 2.29372 2.31839 Alpha virt. eigenvalues -- 2.32111 2.32709 2.32817 2.33499 2.34328 Alpha virt. eigenvalues -- 2.34472 2.35185 2.36972 2.38705 2.39045 Alpha virt. eigenvalues -- 2.40059 2.41331 2.41469 2.45942 2.46302 Alpha virt. eigenvalues -- 2.49746 2.51018 2.51057 2.51973 2.52496 Alpha virt. eigenvalues -- 2.53797 2.54193 2.54337 2.56383 2.57602 Alpha virt. eigenvalues -- 2.59787 2.60686 2.61204 2.63238 2.63545 Alpha virt. eigenvalues -- 2.64095 2.64979 2.66613 2.66816 2.67079 Alpha virt. eigenvalues -- 2.67207 2.69052 2.70211 2.70627 2.71597 Alpha virt. eigenvalues -- 2.71781 2.73027 2.73406 2.73706 2.77538 Alpha virt. eigenvalues -- 2.78356 2.79570 2.81501 2.83020 2.89646 Alpha virt. eigenvalues -- 2.90744 2.90934 2.94293 3.02292 3.05843 Alpha virt. eigenvalues -- 3.09417 3.09912 3.11042 3.12617 3.19134 Alpha virt. eigenvalues -- 3.22261 3.22522 3.24516 3.28882 3.33185 Alpha virt. eigenvalues -- 3.39473 3.40723 3.55385 3.60593 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.202816 2 C -0.007793 3 C 0.256291 4 C 0.308987 5 C 0.283433 6 C 0.402578 7 C -0.036896 8 C -0.038285 9 C -0.231562 10 C 0.143583 11 C 0.588471 12 C 0.686208 13 C 0.063010 14 C -0.012850 15 C 0.012778 16 C 0.030916 17 C 0.030928 18 C 0.055072 19 C 0.326394 20 C 0.336266 21 C 0.703272 22 N -0.603448 23 N -0.615237 24 N -0.639089 25 N -0.628499 26 N -0.600326 27 N -0.844037 28 N -0.835648 29 O -0.463990 30 O -0.458204 31 O -0.469020 32 O -0.491338 33 O -0.501545 34 O -0.474270 35 O -0.486387 36 O -0.521037 37 O -0.497630 38 O -0.527649 39 O -0.514764 40 O -0.553722 41 O -0.562468 42 O -0.639578 43 P 1.285965 44 P 1.255204 45 H 0.223810 46 H 0.247830 47 H 0.271341 48 H 0.267813 49 H 0.206911 50 H 0.182188 51 H 0.211942 52 H 0.183924 53 H 0.214388 54 H 0.202291 55 H 0.215225 56 H 0.213500 57 H 0.165347 58 H 0.224658 59 H 0.178649 60 H 0.203448 61 H 0.247469 62 H 0.243399 63 H 0.256065 64 H 0.256045 65 H 0.270208 66 H 0.252746 67 H 0.284342 68 H 0.281591 69 H 0.269574 70 H 0.280416 71 H 0.315390 72 H 0.318222 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.020994 2 C 0.240036 3 C 0.527632 4 C 0.576800 5 C 0.490344 6 C 0.584766 7 C 0.358969 8 C 0.378393 9 C -0.231562 10 C 0.143583 11 C 0.588471 12 C 0.686208 13 C 0.278236 14 C 0.200650 15 C 0.178125 16 C 0.255574 17 C 0.209577 18 C 0.258520 19 C 0.573862 20 C 0.579664 21 C 0.703272 22 N -0.091338 23 N -0.092284 24 N -0.639089 25 N -0.628499 26 N -0.600326 27 N -0.844037 28 N -0.835648 29 O -0.179648 30 O -0.176613 31 O -0.199445 32 O -0.210922 33 O -0.186155 34 O -0.156048 35 O -0.486387 36 O -0.521037 37 O -0.497630 38 O -0.527649 39 O -0.514764 40 O -0.553722 41 O -0.562468 42 O -0.639578 43 P 1.285965 44 P 1.255204 45 H 0.000000 46 H 0.000000 47 H 0.000000 48 H 0.000000 49 H 0.000000 50 H 0.000000 51 H 0.000000 52 H 0.000000 53 H 0.000000 54 H 0.000000 55 H 0.000000 56 H 0.000000 57 H 0.000000 58 H 0.000000 59 H 0.000000 60 H 0.000000 61 H 0.000000 62 H 0.000000 63 H 0.000000 64 H 0.000000 65 H 0.000000 66 H 0.000000 67 H 0.000000 68 H 0.000000 69 H 0.000000 70 H 0.000000 71 H 0.000000 72 H 0.000000 Sum of Mulliken charges= 1.00000 Electronic spatial extent (au): = 24599.5949 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.5338 Y= -0.2702 Z= -4.5792 Tot= 5.7905 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C21H28N7O14P2(1+)\MILO\22-Dec-2 006\0\\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\NAD_3305\\1, 1\C,0,-1.8916592059,-0.0333259705,3.8934077404\C,0,-0.6954843157,-0.74 97850068,3.9120595599\C,0,-2.0417650669,1.0140034652,3.0023537243\C,0, 0.1308911711,0.6347797104,2.135362936\C,0,-0.3794359611,-4.2701045236, 3.166610444\C,0,-2.0855594349,-2.8798876658,-0.5916607436\C,0,0.753883 9707,-0.924771322,-3.5510983047\C,0,0.9429797682,4.979198168,-0.115746 8699\C,0,0.3198716571,-0.4328517336,3.0004807937\C,0,-2.2188236301,-3. 3099065793,1.4841429644\C,0,-2.5399784344,-3.5057232642,2.8429575762\C ,0,-0.9148723284,-3.6530292742,1.1130583901\C,0,1.0372078398,-2.272747 0684,-2.9238385828\C,0,-0.2969428484,4.1236846358,0.0487393966\C,0,0.1 422696096,-3.3974745354,-3.4629311541\C,0,-1.5143746208,4.7848067319,0 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504\O,0,0.0227761547,2.9847441362,0.8678523622\O,0,1.712885933,0.07328 21398,-3.1127587238\O,0,1.9951389702,4.2287403007,-0.7624900185\O,0,2. 2792537816,2.3281768363,-2.3779945177\P,0,1.4038578918,1.0472459268,-1 .889702515\P,0,1.9212810339,3.929492273,-2.3349934208\H,0,-2.710870085 ,-0.2891250163,4.5545371619\H,0,-0.5371453647,-1.5685805969,4.60539133 23\H,0,-2.9447458874,1.6081996058,2.9169390621\H,0,0.8677855419,0.9740 571226,1.4191898217\H,0,0.3468657764,-4.6502548492,3.8797606866\H,0,-2 .3008798139,-2.5612626916,-1.6028905485\H,0,0.8799003023,-0.9921569014 ,-4.6338359167\H,0,-0.2569808641,-0.5829616574,-3.3123017158\H,0,1.355 5649632,5.2682522396,0.8528198226\H,0,0.6958980561,5.8757503976,-0.691 7220178\H,0,2.086754896,-2.5483029826,-3.0924619033\H,0,-0.6058377509, 3.7562038719,-0.9405472148\H,0,-0.8843239194,-3.0321834485,-3.60823230 94\H,0,-1.2374601891,5.670725996,1.3191285167\H,0,-0.6806255757,-5.062 9923596,-2.2399556303\H,0,-1.7075077121,3.8660521629,2.7281477409\H,0, 1.1139700741,-3.9455797771,-0.3937358075\H,0,-1.7033549291,1.991235318 7,0.2999215087\H,0,-3.9746628809,-3.5905374811,4.2621485528\H,0,-4.526 3393143,-3.0821804542,2.7179580675\H,0,3.1448435218,-1.8992318393,1.94 44937545\H,0,2.006020629,-0.9977090488,1.0164221933\H,0,-0.0181086765, -4.3254773381,-5.1875199267\H,0,-2.4703372088,4.7121605461,-0.98442735 31\H,0,1.5593185608,-5.2911845132,-3.3653355897\H,0,-3.7495338381,4.09 21421563,0.9709964292\H,0,3.2437933223,0.6534638672,-0.7619360306\H,0, 3.2792366352,4.743017005,-3.8052714631\\Version=IA64L-G03RevC.02\State =1-A\HF=-2918.0364273\RMSD=2.661e-09\Dipole=-1.3939885,1.4084195,-1.12 39318\PG=C01 [X(C21H28N7O14P2)]\\@ IT IS A QUALITY OF REVOLUTIONS NOT TO GO BY OLD LINES OR OLD LAWS, BUT TO BREAK UP BOTH, AND MAKE NEW ONES. -- A. LINCOLN (1848) Job cpu time: 0 days 0 hours 9 minutes 37.6 seconds. File lengths (MBytes): RWF= 185 Int= 0 D2E= 0 Chk= 48 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 22 04:57:30 2006.