Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-1916.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 1917. 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 20-Oct-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- --------- cAMP_3854 --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.5693 -4.0776 0.5605 C -2.4317 0.2653 0.1521 C 2.0708 3.1647 0.9806 C -3.0677 -1.7755 0.3127 C -3.7046 -3.0269 0.41 C -1.6744 -1.7325 0.3691 C 1.5257 1.7258 0.75 C 0.8333 0.1517 -0.9435 C 1.6364 1.4614 -0.773 C 0.0531 0.0454 0.3956 N -5.0063 -3.1599 0.4084 N -2.9274 -4.1398 0.5222 N -0.9461 -2.8733 0.4906 N -3.5231 -0.5229 0.1685 N -1.2917 -0.4445 0.2987 O 1.6452 -0.9898 -1.2017 O 5.1493 2.4889 -0.8815 O 3.4547 3.7963 -1.8517 O 3.3137 3.2695 0.4487 O 0.1716 1.3451 1.0163 O 2.9283 1.5769 -1.1607 P 3.7374 2.7775 -0.8736 H -1.0192 -4.9333 0.6463 H -2.4803 1.2809 0.0497 H 2.1185 3.3797 2.0496 H 1.4064 3.9097 0.5325 H 2.2047 1.0772 1.3245 H 0.1438 0.2444 -1.7891 H 1.0559 2.2209 -1.3181 H 0.5818 -0.6505 1.0623 H -5.3885 -4.0136 0.3769 H -5.5589 -2.4061 0.448 H 1.0048 -1.7197 -1.3447 H 5.5541 2.2846 -1.6363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,12) 1.3601 estimate D2E/DX2 ! ! R2 R(1,13) 1.3578 estimate D2E/DX2 ! ! R3 R(1,23) 1.0209 estimate D2E/DX2 ! ! R4 R(2,14) 1.3464 estimate D2E/DX2 ! ! R5 R(2,15) 1.3509 estimate D2E/DX2 ! ! R6 R(2,24) 1.0219 estimate D2E/DX2 ! ! R7 R(3,7) 1.5559 estimate D2E/DX2 ! ! R8 R(3,19) 1.356 estimate D2E/DX2 ! ! R9 R(3,25) 1.0914 estimate D2E/DX2 ! ! R10 R(3,26) 1.0942 estimate D2E/DX2 ! ! R11 R(4,5) 1.4075 estimate D2E/DX2 ! ! R12 R(4,6) 1.3951 estimate D2E/DX2 ! ! R13 R(4,14) 1.3406 estimate D2E/DX2 ! ! R14 R(5,11) 1.3085 estimate D2E/DX2 ! ! R15 R(5,12) 1.362 estimate D2E/DX2 ! ! R16 R(6,13) 1.3589 estimate D2E/DX2 ! ! R17 R(6,15) 1.3455 estimate D2E/DX2 ! ! R18 R(7,9) 1.5497 estimate D2E/DX2 ! ! R19 R(7,20) 1.4316 estimate D2E/DX2 ! ! R20 R(7,27) 1.1008 estimate D2E/DX2 ! ! R21 R(8,9) 1.5458 estimate D2E/DX2 ! ! R22 R(8,10) 1.5534 estimate D2E/DX2 ! ! R23 R(8,16) 1.4244 estimate D2E/DX2 ! ! R24 R(8,28) 1.095 estimate D2E/DX2 ! ! R25 R(9,21) 1.3538 estimate D2E/DX2 ! ! R26 R(9,29) 1.1004 estimate D2E/DX2 ! ! R27 R(10,15) 1.4345 estimate D2E/DX2 ! ! R28 R(10,20) 1.4452 estimate D2E/DX2 ! ! R29 R(10,30) 1.0992 estimate D2E/DX2 ! ! R30 R(11,31) 0.9359 estimate D2E/DX2 ! ! R31 R(11,32) 0.9355 estimate D2E/DX2 ! ! R32 R(16,33) 0.9815 estimate D2E/DX2 ! ! R33 R(17,22) 1.4411 estimate D2E/DX2 ! ! R34 R(17,34) 0.8805 estimate D2E/DX2 ! ! R35 R(18,22) 1.4403 estimate D2E/DX2 ! ! R36 R(19,22) 1.4731 estimate D2E/DX2 ! ! R37 R(21,22) 1.476 estimate D2E/DX2 ! ! A1 A(12,1,13) 119.8302 estimate D2E/DX2 ! ! A2 A(12,1,23) 120.1394 estimate D2E/DX2 ! ! A3 A(13,1,23) 120.0297 estimate D2E/DX2 ! ! A4 A(14,2,15) 112.0339 estimate D2E/DX2 ! ! A5 A(14,2,24) 122.9896 estimate D2E/DX2 ! ! A6 A(15,2,24) 124.9734 estimate D2E/DX2 ! ! A7 A(7,3,19) 109.5403 estimate D2E/DX2 ! ! A8 A(7,3,25) 110.0385 estimate D2E/DX2 ! ! A9 A(7,3,26) 110.87 estimate D2E/DX2 ! ! A10 A(19,3,25) 109.2026 estimate D2E/DX2 ! ! A11 A(19,3,26) 110.0783 estimate D2E/DX2 ! ! A12 A(25,3,26) 107.0688 estimate D2E/DX2 ! ! A13 A(5,4,6) 118.4585 estimate D2E/DX2 ! ! A14 A(5,4,14) 133.1921 estimate D2E/DX2 ! ! A15 A(6,4,14) 108.3494 estimate D2E/DX2 ! ! A16 A(4,5,11) 122.7136 estimate D2E/DX2 ! ! A17 A(4,5,12) 118.2906 estimate D2E/DX2 ! ! A18 A(11,5,12) 118.9931 estimate D2E/DX2 ! ! A19 A(4,6,13) 120.8635 estimate D2E/DX2 ! ! A20 A(4,6,15) 108.1468 estimate D2E/DX2 ! ! A21 A(13,6,15) 130.9854 estimate D2E/DX2 ! ! A22 A(3,7,9) 106.1654 estimate D2E/DX2 ! ! A23 A(3,7,20) 123.3501 estimate D2E/DX2 ! ! A24 A(3,7,27) 104.5635 estimate D2E/DX2 ! ! A25 A(9,7,20) 101.8297 estimate D2E/DX2 ! ! A26 A(9,7,27) 111.6109 estimate D2E/DX2 ! ! A27 A(20,7,27) 109.2486 estimate D2E/DX2 ! ! A28 A(9,8,10) 102.9344 estimate D2E/DX2 ! ! A29 A(9,8,16) 113.7575 estimate D2E/DX2 ! ! A30 A(9,8,28) 109.9134 estimate D2E/DX2 ! ! A31 A(10,8,16) 112.8112 estimate D2E/DX2 ! ! A32 A(10,8,28) 110.8072 estimate D2E/DX2 ! ! A33 A(16,8,28) 106.665 estimate D2E/DX2 ! ! A34 A(7,9,8) 102.4649 estimate D2E/DX2 ! ! A35 A(7,9,21) 109.5761 estimate D2E/DX2 ! ! A36 A(7,9,29) 109.352 estimate D2E/DX2 ! ! A37 A(8,9,21) 122.4466 estimate D2E/DX2 ! ! A38 A(8,9,29) 104.8371 estimate D2E/DX2 ! ! A39 A(21,9,29) 107.6179 estimate D2E/DX2 ! ! A40 A(8,10,15) 115.8466 estimate D2E/DX2 ! ! A41 A(8,10,20) 105.5163 estimate D2E/DX2 ! ! A42 A(8,10,30) 108.9406 estimate D2E/DX2 ! ! A43 A(15,10,20) 114.394 estimate D2E/DX2 ! ! A44 A(15,10,30) 106.0013 estimate D2E/DX2 ! ! A45 A(20,10,30) 105.6297 estimate D2E/DX2 ! ! A46 A(5,11,31) 119.9359 estimate D2E/DX2 ! ! A47 A(5,11,32) 120.3771 estimate D2E/DX2 ! ! A48 A(31,11,32) 119.6837 estimate D2E/DX2 ! ! A49 A(1,12,5) 122.3263 estimate D2E/DX2 ! ! A50 A(1,13,6) 120.2128 estimate D2E/DX2 ! ! A51 A(2,14,4) 105.8395 estimate D2E/DX2 ! ! A52 A(2,15,6) 105.5827 estimate D2E/DX2 ! ! A53 A(2,15,10) 128.2427 estimate D2E/DX2 ! ! A54 A(6,15,10) 126.1582 estimate D2E/DX2 ! ! A55 A(8,16,33) 104.5054 estimate D2E/DX2 ! ! A56 A(22,17,34) 120.1039 estimate D2E/DX2 ! ! A57 A(3,19,22) 126.1516 estimate D2E/DX2 ! ! A58 A(7,20,10) 103.6992 estimate D2E/DX2 ! ! A59 A(9,21,22) 122.4677 estimate D2E/DX2 ! ! A60 A(17,22,18) 109.2824 estimate D2E/DX2 ! ! A61 A(17,22,19) 110.7075 estimate D2E/DX2 ! ! A62 A(17,22,21) 111.907 estimate D2E/DX2 ! ! A63 A(18,22,19) 108.4734 estimate D2E/DX2 ! ! A64 A(18,22,21) 109.6141 estimate D2E/DX2 ! ! A65 A(19,22,21) 106.7745 estimate D2E/DX2 ! ! D1 D(13,1,12,5) 0.2399 estimate D2E/DX2 ! ! D2 D(23,1,12,5) 179.9327 estimate D2E/DX2 ! ! D3 D(12,1,13,6) -0.6617 estimate D2E/DX2 ! ! D4 D(23,1,13,6) 179.6452 estimate D2E/DX2 ! ! D5 D(15,2,14,4) -0.7873 estimate D2E/DX2 ! ! D6 D(24,2,14,4) 179.8152 estimate D2E/DX2 ! ! D7 D(14,2,15,6) 1.904 estimate D2E/DX2 ! ! D8 D(14,2,15,10) -176.6819 estimate D2E/DX2 ! ! D9 D(24,2,15,6) -178.7127 estimate D2E/DX2 ! ! D10 D(24,2,15,10) 2.7014 estimate D2E/DX2 ! ! D11 D(19,3,7,9) -54.0884 estimate D2E/DX2 ! ! D12 D(19,3,7,20) -170.5945 estimate D2E/DX2 ! ! D13 D(19,3,7,27) 64.0435 estimate D2E/DX2 ! ! D14 D(25,3,7,9) -174.151 estimate D2E/DX2 ! ! D15 D(25,3,7,20) 69.3429 estimate D2E/DX2 ! ! D16 D(25,3,7,27) -56.0192 estimate D2E/DX2 ! ! D17 D(26,3,7,9) 67.5918 estimate D2E/DX2 ! ! D18 D(26,3,7,20) -48.9143 estimate D2E/DX2 ! ! D19 D(26,3,7,27) -174.2763 estimate D2E/DX2 ! ! D20 D(7,3,19,22) 44.9592 estimate D2E/DX2 ! ! D21 D(25,3,19,22) 165.5315 estimate D2E/DX2 ! ! D22 D(26,3,19,22) -77.1955 estimate D2E/DX2 ! ! D23 D(6,4,5,11) 177.836 estimate D2E/DX2 ! ! D24 D(6,4,5,12) -1.5609 estimate D2E/DX2 ! ! D25 D(14,4,5,11) -2.1171 estimate D2E/DX2 ! ! D26 D(14,4,5,12) 178.486 estimate D2E/DX2 ! ! D27 D(5,4,6,13) 1.1828 estimate D2E/DX2 ! ! D28 D(5,4,6,15) -178.1451 estimate D2E/DX2 ! ! D29 D(14,4,6,13) -178.8532 estimate D2E/DX2 ! ! D30 D(14,4,6,15) 1.8189 estimate D2E/DX2 ! ! D31 D(5,4,14,2) 179.3261 estimate D2E/DX2 ! ! D32 D(6,4,14,2) -0.6305 estimate D2E/DX2 ! ! D33 D(4,5,11,31) 173.0565 estimate D2E/DX2 ! ! D34 D(4,5,11,32) -7.6115 estimate D2E/DX2 ! ! D35 D(12,5,11,31) -7.5506 estimate D2E/DX2 ! ! D36 D(12,5,11,32) 171.7814 estimate D2E/DX2 ! ! D37 D(4,5,12,1) 0.8837 estimate D2E/DX2 ! ! D38 D(11,5,12,1) -178.5362 estimate D2E/DX2 ! ! D39 D(4,6,13,1) -0.0673 estimate D2E/DX2 ! ! D40 D(15,6,13,1) 179.0866 estimate D2E/DX2 ! ! D41 D(4,6,15,2) -2.209 estimate D2E/DX2 ! ! D42 D(4,6,15,10) 176.4155 estimate D2E/DX2 ! ! D43 D(13,6,15,2) 178.5553 estimate D2E/DX2 ! ! D44 D(13,6,15,10) -2.8202 estimate D2E/DX2 ! ! D45 D(3,7,9,8) -169.4166 estimate D2E/DX2 ! ! D46 D(3,7,9,21) 59.1475 estimate D2E/DX2 ! ! D47 D(3,7,9,29) -58.5867 estimate D2E/DX2 ! ! D48 D(20,7,9,8) -39.212 estimate D2E/DX2 ! ! D49 D(20,7,9,21) -170.648 estimate D2E/DX2 ! ! D50 D(20,7,9,29) 71.6179 estimate D2E/DX2 ! ! D51 D(27,7,9,8) 77.2281 estimate D2E/DX2 ! ! D52 D(27,7,9,21) -54.2079 estimate D2E/DX2 ! ! D53 D(27,7,9,29) -171.942 estimate D2E/DX2 ! ! D54 D(3,7,20,10) 168.0283 estimate D2E/DX2 ! ! D55 D(9,7,20,10) 49.449 estimate D2E/DX2 ! ! D56 D(27,7,20,10) -68.6966 estimate D2E/DX2 ! ! D57 D(10,8,9,7) 14.8991 estimate D2E/DX2 ! ! D58 D(10,8,9,21) 138.0716 estimate D2E/DX2 ! ! D59 D(10,8,9,29) -99.2827 estimate D2E/DX2 ! ! D60 D(16,8,9,7) -107.4929 estimate D2E/DX2 ! ! D61 D(16,8,9,21) 15.6795 estimate D2E/DX2 ! ! D62 D(16,8,9,29) 138.3253 estimate D2E/DX2 ! ! D63 D(28,8,9,7) 132.9884 estimate D2E/DX2 ! ! D64 D(28,8,9,21) -103.8392 estimate D2E/DX2 ! ! D65 D(28,8,9,29) 18.8066 estimate D2E/DX2 ! ! D66 D(9,8,10,15) 141.4817 estimate D2E/DX2 ! ! D67 D(9,8,10,20) 13.8369 estimate D2E/DX2 ! ! D68 D(9,8,10,30) -99.173 estimate D2E/DX2 ! ! D69 D(16,8,10,15) -95.4922 estimate D2E/DX2 ! ! D70 D(16,8,10,20) 136.8629 estimate D2E/DX2 ! ! D71 D(16,8,10,30) 23.8531 estimate D2E/DX2 ! ! D72 D(28,8,10,15) 24.0222 estimate D2E/DX2 ! ! D73 D(28,8,10,20) -103.6227 estimate D2E/DX2 ! ! D74 D(28,8,10,30) 143.3675 estimate D2E/DX2 ! ! D75 D(9,8,16,33) -176.3265 estimate D2E/DX2 ! ! D76 D(10,8,16,33) 66.9015 estimate D2E/DX2 ! ! D77 D(28,8,16,33) -54.9799 estimate D2E/DX2 ! ! D78 D(7,9,21,22) -53.6963 estimate D2E/DX2 ! ! D79 D(8,9,21,22) -173.5341 estimate D2E/DX2 ! ! D80 D(29,9,21,22) 65.1157 estimate D2E/DX2 ! ! D81 D(8,10,15,2) -91.9841 estimate D2E/DX2 ! ! D82 D(8,10,15,6) 89.703 estimate D2E/DX2 ! ! D83 D(20,10,15,2) 31.1136 estimate D2E/DX2 ! ! D84 D(20,10,15,6) -147.1993 estimate D2E/DX2 ! ! D85 D(30,10,15,2) 147.0772 estimate D2E/DX2 ! ! D86 D(30,10,15,6) -31.2358 estimate D2E/DX2 ! ! D87 D(8,10,20,7) -40.0164 estimate D2E/DX2 ! ! D88 D(15,10,20,7) -168.5306 estimate D2E/DX2 ! ! D89 D(30,10,20,7) 75.2907 estimate D2E/DX2 ! ! D90 D(34,17,22,18) -52.8271 estimate D2E/DX2 ! ! D91 D(34,17,22,19) -172.2419 estimate D2E/DX2 ! ! D92 D(34,17,22,21) 68.7739 estimate D2E/DX2 ! ! D93 D(3,19,22,17) -153.5268 estimate D2E/DX2 ! ! D94 D(3,19,22,18) 86.5725 estimate D2E/DX2 ! ! D95 D(3,19,22,21) -31.4846 estimate D2E/DX2 ! ! D96 D(9,21,22,17) 156.741 estimate D2E/DX2 ! ! D97 D(9,21,22,18) -81.849 estimate D2E/DX2 ! ! D98 D(9,21,22,19) 35.4575 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 204 maximum allowed number of steps= 204. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.446494 0.000000 3 C 8.116509 5.418989 0.000000 4 C 2.757947 2.143631 7.159319 0.000000 5 C 2.384560 3.539120 8.486268 1.407519 0.000000 6 C 2.355244 2.147510 6.195403 1.395104 2.408081 7 C 6.579847 4.260465 1.555874 5.792207 7.075295 8 C 5.091314 3.445790 3.783086 4.528790 5.703332 9 C 6.537221 4.340035 2.482951 5.812471 7.076059 10 C 4.433791 2.506368 3.760767 3.614131 4.853817 11 N 3.560657 4.292581 9.508592 2.384091 1.308478 12 N 1.360063 4.448325 8.862723 2.377707 1.362048 13 N 1.357793 3.488897 6.767513 2.395412 2.763949 14 N 4.075155 1.346359 6.749046 1.340593 2.522158 15 N 3.653083 1.350891 4.979731 2.219444 3.535995 16 O 4.793002 4.475395 4.712053 5.012201 5.947076 17 O 9.504624 7.967703 3.660776 9.334362 10.511116 18 O 9.646636 7.150726 3.214968 8.847106 10.145291 19 O 8.822475 6.490209 1.355987 8.135895 9.428822 20 O 5.713507 2.947877 2.630433 4.552610 5.874258 21 O 7.427268 5.672155 2.800282 7.025775 8.225414 22 P 8.786928 6.739511 2.523002 8.273240 9.524812 23 H 1.020879 5.409698 8.673953 3.778802 3.301753 24 H 5.459337 1.021906 5.012763 3.123426 4.492869 25 H 8.451545 5.831322 1.091449 7.515955 8.811430 26 H 8.523646 5.306352 1.094187 7.237913 8.617061 27 H 6.434185 4.850764 2.119871 6.079460 7.252570 28 H 5.209128 3.225197 4.462367 4.337199 5.508868 29 H 7.077564 4.260189 2.684176 5.969489 7.293017 30 H 4.077260 3.278465 4.096285 3.891834 4.944289 31 H 3.824146 5.205976 10.369841 3.224799 1.951971 32 H 4.327063 4.123508 9.462019 2.573332 1.955829 33 H 3.976867 4.241482 5.513687 4.397197 5.192898 34 H 9.800324 8.429054 4.444786 9.727201 10.868436 6 7 8 9 10 6 C 0.000000 7 C 4.727109 0.000000 8 C 3.400248 2.413535 0.000000 9 C 4.739914 1.549739 1.545754 0.000000 10 C 2.479090 2.262276 1.553448 2.424360 0.000000 11 N 3.624993 8.164177 6.848011 8.177872 5.989294 12 N 2.718187 7.367989 5.891359 7.340249 5.139582 13 N 1.358899 5.227696 3.791244 5.201501 3.086460 14 N 2.218347 5.557443 4.546411 5.607523 3.628188 15 N 1.345496 3.584915 2.532615 3.654417 1.434531 16 O 3.746833 3.346326 1.424384 2.488422 2.481489 17 O 8.120782 4.046553 4.908585 3.661693 5.794215 18 O 7.861759 3.844067 4.580357 3.149852 5.539900 19 O 7.064523 2.381331 4.220341 2.752292 4.585755 20 O 3.646670 1.431585 2.388068 2.315331 1.445175 21 O 5.871734 2.374917 2.543108 1.353757 3.610310 22 P 7.153459 2.938327 3.915802 2.481218 4.759129 23 H 3.278910 7.129578 5.640607 7.068155 5.099032 24 H 3.135613 4.091014 3.638885 4.201980 2.839757 25 H 6.583674 2.185351 4.585888 3.446646 4.256659 26 H 6.430587 2.197944 4.077939 2.784134 4.096703 27 H 4.884119 1.100806 2.807332 2.206826 2.560634 28 H 3.445550 3.248265 1.095008 2.177476 2.195619 29 H 5.092205 2.177814 2.114584 1.100434 2.945365 30 H 2.596476 2.575904 2.174859 2.990088 1.099222 31 H 4.358671 8.993669 7.602893 8.980374 6.788729 32 H 3.943260 8.207031 7.024161 8.259585 6.124307 33 H 3.180470 4.065781 1.921591 3.293199 2.655175 34 H 8.509403 4.715368 5.226393 4.095280 6.277231 11 12 13 14 15 11 N 0.000000 12 N 2.301082 0.000000 13 N 4.071133 2.351717 0.000000 14 N 3.034996 3.682652 3.502721 0.000000 15 N 4.602574 4.047309 2.460759 2.236570 0.000000 16 O 7.179430 5.814035 3.623022 5.367194 3.342743 17 O 11.692262 10.542444 8.233453 9.240344 7.175248 18 O 11.184154 10.456973 8.326883 8.451413 6.718401 19 O 10.514809 9.687851 7.475403 7.823212 5.918277 20 O 6.890226 6.319182 4.395510 4.225991 2.420509 21 O 9.373219 8.354761 6.127157 6.913501 4.901460 22 P 10.646527 9.706537 7.465102 8.043225 6.086659 23 H 4.370184 2.070331 2.067169 5.094059 4.510478 24 H 5.121528 5.459592 4.450342 2.086921 2.109923 25 H 9.809316 9.183514 7.135984 7.113120 5.414760 26 H 9.545542 9.142012 7.179492 6.639308 5.127715 27 H 8.413725 7.362012 5.121463 6.058411 3.948753 28 H 6.552999 5.830573 4.013099 4.226950 2.625672 29 H 8.287586 7.727347 5.764571 5.541269 3.902515 30 H 6.160482 4.978093 2.757201 4.203018 2.033599 31 H 0.935881 2.468613 4.587824 3.963349 5.434000 32 H 0.935494 3.152144 4.636595 2.787301 4.698847 33 H 6.425018 4.980401 2.916356 4.921787 3.098518 34 H 12.055929 10.856697 8.566226 9.671345 7.619527 16 17 18 19 20 16 O 0.000000 17 O 4.947989 0.000000 18 O 5.157862 2.349947 0.000000 19 O 4.863060 2.397540 2.364157 0.000000 20 O 3.541579 5.448616 5.001255 3.728039 0.000000 21 O 2.869839 2.417134 2.383341 2.367192 3.520292 22 P 4.321747 1.441116 1.440331 1.473113 4.282338 23 H 5.105421 9.771060 10.122337 9.278954 6.401032 24 H 4.872559 7.780565 6.720624 6.138743 2.823298 25 H 5.466946 4.309364 4.144771 2.000882 2.999621 26 H 5.202843 4.245865 3.145283 2.013622 2.887207 27 H 3.311679 3.940812 4.363972 2.608273 2.073705 28 H 2.030392 5.560265 4.856127 4.920086 3.013732 29 H 3.266407 4.125332 2.919050 3.052672 2.645456 30 H 2.524211 5.873351 6.043094 4.817280 2.037842 31 H 7.817179 12.446337 12.006806 11.347995 7.748497 32 H 7.525056 11.848803 11.180491 10.532591 6.872634 33 H 0.981486 5.924842 6.056840 5.782683 3.957467 34 H 5.117624 0.880525 2.595980 3.215065 6.073735 21 22 23 24 25 21 O 0.000000 22 P 1.475977 0.000000 23 H 7.825005 9.186500 0.000000 24 H 5.550283 6.461586 6.411476 0.000000 25 H 3.769866 3.395376 8.995576 5.436315 0.000000 26 H 3.259611 2.948314 9.170340 4.717004 1.757720 27 H 2.636193 3.173615 6.854166 4.859613 2.415514 28 H 3.150220 4.490957 5.838863 3.367702 5.335275 29 H 1.986301 2.774496 7.703732 3.906301 3.716630 30 H 3.925443 5.045464 4.591147 3.759271 4.424785 31 H 10.138396 11.443987 4.473165 6.049497 10.668358 32 H 9.512348 10.725555 5.199513 4.819791 9.745926 33 H 3.821162 5.283356 4.288109 4.805609 6.226193 34 H 2.760772 2.031025 10.025798 8.270526 5.156399 26 27 28 29 30 26 H 0.000000 27 H 3.047557 0.000000 28 H 4.518673 3.825620 0.000000 29 H 2.529746 3.100182 2.227178 0.000000 30 H 4.664341 2.384848 3.020459 3.759789 0.000000 31 H 10.439040 9.190804 7.309478 9.125366 6.886559 32 H 9.402759 8.554246 6.674620 8.263402 6.416205 33 H 5.947714 4.048091 2.190092 3.941021 2.667539 34 H 4.954600 4.630619 5.784212 4.509890 6.373462 31 32 33 34 31 H 0.000000 32 H 1.618069 0.000000 33 H 7.007151 6.838646 0.000000 34 H 12.785179 12.241150 6.067584 0.000000 Framework group C1[X(C10H12N5O6P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.229246 1.965240 0.728663 2 6 0 2.096117 -1.728496 -0.527272 3 6 0 -3.082247 -1.543431 1.058837 4 6 0 3.891879 -0.591363 -0.249209 5 6 0 5.181912 -0.037799 -0.146773 6 6 0 2.804866 0.172802 0.175962 7 6 0 -1.783810 -0.700777 0.901546 8 6 0 -0.464648 0.572852 -0.667794 9 6 0 -1.886268 -0.003917 -0.478881 10 6 0 0.362266 -0.180349 0.410214 11 7 0 6.262306 -0.695516 -0.481840 12 7 0 5.303637 1.231106 0.333059 13 7 0 2.982783 1.431786 0.655452 14 7 0 3.431645 -1.769824 -0.692611 15 7 0 1.689584 -0.564540 0.024855 16 8 0 -0.396353 1.988594 -0.526788 17 8 0 -5.238018 1.294018 0.220497 18 8 0 -4.884365 -0.415369 -1.352773 19 8 0 -4.164527 -0.747575 0.874492 20 8 0 -0.474304 -1.276308 0.843291 21 8 0 -2.995329 0.771573 -0.514306 22 15 0 -4.338469 0.248364 -0.196915 23 1 0 4.359135 2.913322 1.084280 24 1 0 1.479250 -2.501032 -0.786030 25 1 0 -3.124921 -1.981795 2.057475 26 1 0 -3.098640 -2.371395 0.343678 27 1 0 -1.824166 0.026547 1.726861 28 1 0 -0.097925 0.339319 -1.672791 29 1 0 -1.987821 -0.766522 -1.265694 30 1 0 0.478045 0.469206 1.289397 31 1 0 7.090455 -0.259672 -0.490903 32 1 0 6.213924 -1.602969 -0.703961 33 1 0 0.537728 2.211109 -0.730003 34 1 0 -5.510415 1.899312 -0.358073 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9211812 0.1128412 0.1065537 358 basis functions, 688 primitive gaussians, 358 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2077.6862277294 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) The electronic state of the initial guess is 1-A. 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) = -1454.65213536 A.U. after 15 cycles Convg = 0.7690D-08 -V/T = 2.0061 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.21440 -19.19990 -19.19945 -19.19917 -19.19475 Alpha occ. eigenvalues -- -19.16881 -19.04912 -14.42519 -14.35799 -14.33427 Alpha occ. eigenvalues -- -14.32873 -14.32250 -10.31226 -10.28144 -10.28056 Alpha occ. eigenvalues -- -10.27998 -10.27594 -10.27213 -10.26436 -10.26264 Alpha occ. eigenvalues -- -10.25472 -10.21570 -6.67373 -4.83788 -4.83688 Alpha occ. eigenvalues -- -4.83305 -1.18605 -1.12303 -1.10507 -1.09332 Alpha occ. eigenvalues -- -1.05720 -1.03913 -0.99264 -0.94331 -0.93570 Alpha occ. eigenvalues -- -0.91774 -0.85343 -0.82260 -0.79031 -0.77439 Alpha occ. eigenvalues -- -0.74557 -0.70691 -0.68671 -0.66964 -0.65886 Alpha occ. eigenvalues -- -0.64559 -0.61424 -0.60155 -0.58889 -0.57873 Alpha occ. eigenvalues -- -0.56123 -0.54415 -0.53639 -0.53151 -0.52036 Alpha occ. eigenvalues -- -0.51789 -0.50029 -0.48377 -0.47562 -0.47330 Alpha occ. eigenvalues -- -0.46133 -0.45691 -0.45560 -0.45264 -0.44099 Alpha occ. eigenvalues -- -0.42597 -0.41813 -0.40716 -0.40260 -0.37220 Alpha occ. eigenvalues -- -0.36814 -0.35941 -0.35649 -0.32304 -0.32110 Alpha occ. eigenvalues -- -0.31211 -0.30983 -0.30086 -0.28271 -0.28108 Alpha occ. eigenvalues -- -0.26944 -0.25301 -0.24838 -0.23491 -0.22099 Alpha virt. eigenvalues -- -0.03283 -0.00428 0.01455 0.04150 0.05636 Alpha virt. eigenvalues -- 0.06946 0.08651 0.08950 0.09838 0.11440 Alpha virt. eigenvalues -- 0.11700 0.13018 0.13743 0.14311 0.14419 Alpha virt. eigenvalues -- 0.15382 0.15788 0.16357 0.16591 0.17928 Alpha virt. eigenvalues -- 0.18580 0.19108 0.19832 0.20815 0.21763 Alpha virt. eigenvalues -- 0.21997 0.23481 0.24330 0.25130 0.26448 Alpha virt. eigenvalues -- 0.26748 0.28345 0.28502 0.32048 0.33026 Alpha virt. eigenvalues -- 0.33539 0.35256 0.35925 0.36841 0.37733 Alpha virt. eigenvalues -- 0.39321 0.41636 0.42746 0.44550 0.45774 Alpha virt. eigenvalues -- 0.47798 0.48556 0.50947 0.52001 0.52463 Alpha virt. eigenvalues -- 0.54550 0.54825 0.55793 0.56498 0.56862 Alpha virt. eigenvalues -- 0.57448 0.58533 0.58829 0.59506 0.60431 Alpha virt. eigenvalues -- 0.61185 0.61999 0.62474 0.63965 0.64995 Alpha virt. eigenvalues -- 0.66471 0.67489 0.67841 0.68631 0.69173 Alpha virt. eigenvalues -- 0.70622 0.71862 0.72225 0.73994 0.74161 Alpha virt. eigenvalues -- 0.76526 0.77360 0.78547 0.79864 0.80042 Alpha virt. eigenvalues -- 0.81815 0.82704 0.82930 0.83414 0.84028 Alpha virt. eigenvalues -- 0.84804 0.86145 0.86798 0.87302 0.88298 Alpha virt. eigenvalues -- 0.88557 0.89536 0.90385 0.91825 0.92549 Alpha virt. eigenvalues -- 0.93415 0.93489 0.94017 0.95186 0.95925 Alpha virt. eigenvalues -- 0.96820 0.99293 0.99505 0.99663 1.01534 Alpha virt. eigenvalues -- 1.02113 1.02824 1.04548 1.06115 1.06894 Alpha virt. eigenvalues -- 1.07347 1.08636 1.09378 1.11356 1.12279 Alpha virt. eigenvalues -- 1.14575 1.16762 1.18533 1.18892 1.21101 Alpha virt. eigenvalues -- 1.21720 1.23820 1.25483 1.26916 1.27547 Alpha virt. eigenvalues -- 1.28118 1.28462 1.30377 1.30976 1.32632 Alpha virt. eigenvalues -- 1.33621 1.34625 1.35079 1.36081 1.36559 Alpha virt. eigenvalues -- 1.38777 1.38999 1.39838 1.43312 1.46173 Alpha virt. eigenvalues -- 1.46581 1.46810 1.48078 1.49510 1.52604 Alpha virt. eigenvalues -- 1.53015 1.54555 1.57355 1.58008 1.59725 Alpha virt. eigenvalues -- 1.61240 1.61674 1.61998 1.62495 1.63427 Alpha virt. eigenvalues -- 1.66291 1.69600 1.69842 1.71722 1.74369 Alpha virt. eigenvalues -- 1.75276 1.75766 1.77197 1.78173 1.79500 Alpha virt. eigenvalues -- 1.79578 1.81470 1.82670 1.83450 1.84264 Alpha virt. eigenvalues -- 1.86527 1.87884 1.88807 1.89326 1.90717 Alpha virt. eigenvalues -- 1.92597 1.94005 1.94363 1.95293 1.96507 Alpha virt. eigenvalues -- 1.99764 2.00714 2.00971 2.03362 2.05235 Alpha virt. eigenvalues -- 2.06452 2.08196 2.08598 2.11082 2.11569 Alpha virt. eigenvalues -- 2.12148 2.14906 2.15537 2.17272 2.17510 Alpha virt. eigenvalues -- 2.18292 2.19089 2.20228 2.21794 2.23595 Alpha virt. eigenvalues -- 2.25990 2.26608 2.28090 2.30278 2.31512 Alpha virt. eigenvalues -- 2.32673 2.34572 2.35346 2.36347 2.39047 Alpha virt. eigenvalues -- 2.39054 2.41556 2.42629 2.43386 2.44400 Alpha virt. eigenvalues -- 2.46734 2.49112 2.50446 2.51713 2.52879 Alpha virt. eigenvalues -- 2.55593 2.56317 2.57317 2.60367 2.63329 Alpha virt. eigenvalues -- 2.63420 2.66015 2.67456 2.68439 2.68982 Alpha virt. eigenvalues -- 2.71903 2.74334 2.75315 2.78006 2.78507 Alpha virt. eigenvalues -- 2.81866 2.83616 2.84729 2.88251 2.89753 Alpha virt. eigenvalues -- 2.91407 2.95048 2.96672 2.97269 2.99709 Alpha virt. eigenvalues -- 3.01691 3.03676 3.09486 3.22896 3.33377 Alpha virt. eigenvalues -- 3.45551 3.47793 3.73309 3.77210 3.88809 Alpha virt. eigenvalues -- 3.93633 4.02363 4.06636 4.08855 4.12541 Alpha virt. eigenvalues -- 4.14698 4.17431 4.20264 4.23021 4.26000 Alpha virt. eigenvalues -- 4.30245 4.34311 4.38777 4.46105 4.46670 Alpha virt. eigenvalues -- 4.56618 4.71240 4.77147 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.182625 2 C 0.201954 3 C -0.068936 4 C 0.227595 5 C 0.478271 6 C 0.502369 7 C 0.082421 8 C 0.058547 9 C 0.122886 10 C 0.280793 11 N -0.726958 12 N -0.535651 13 N -0.561171 14 N -0.546135 15 N -0.504078 16 O -0.614651 17 O -0.484006 18 O -0.562967 19 O -0.384239 20 O -0.527216 21 O -0.410800 22 P 0.848586 23 H 0.166067 24 H 0.180034 25 H 0.173014 26 H 0.177078 27 H 0.160550 28 H 0.152196 29 H 0.172177 30 H 0.190187 31 H 0.343977 32 H 0.353225 33 H 0.411267 34 H 0.460990 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.348693 2 C 0.381988 3 C 0.281155 4 C 0.227595 5 C 0.478271 6 C 0.502369 7 C 0.242971 8 C 0.210743 9 C 0.295063 10 C 0.470980 11 N -0.029756 12 N -0.535651 13 N -0.561171 14 N -0.546135 15 N -0.504078 16 O -0.203384 17 O -0.023016 18 O -0.562967 19 O -0.384239 20 O -0.527216 21 O -0.410800 22 P 0.848586 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 9372.5139 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.1403 Y= 0.1408 Z= 1.1769 Tot= 3.3566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.172236418 RMS 0.025742442 Step number 1 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00397 0.00914 0.01235 0.01369 0.01785 Eigenvalues --- 0.01830 0.02096 0.02167 0.02226 0.02235 Eigenvalues --- 0.02262 0.02304 0.02362 0.02385 0.02396 Eigenvalues --- 0.02877 0.02902 0.02903 0.03556 0.04186 Eigenvalues --- 0.04410 0.04723 0.04910 0.05065 0.05154 Eigenvalues --- 0.05488 0.05515 0.05702 0.06044 0.06113 Eigenvalues --- 0.06455 0.06809 0.08487 0.10348 0.11654 Eigenvalues --- 0.11703 0.12786 0.14064 0.14831 0.15898 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16301 0.17036 0.19029 0.20434 Eigenvalues --- 0.20698 0.21626 0.23225 0.23328 0.23649 Eigenvalues --- 0.24984 0.24994 0.24996 0.24998 0.24999 Eigenvalues --- 0.26558 0.26747 0.27226 0.33593 0.33634 Eigenvalues --- 0.33768 0.34240 0.34333 0.34646 0.36647 Eigenvalues --- 0.37973 0.39869 0.40345 0.41807 0.43187 Eigenvalues --- 0.44035 0.44198 0.49321 0.49874 0.50067 Eigenvalues --- 0.51097 0.51100 0.51943 0.52815 0.53183 Eigenvalues --- 0.53982 0.55668 0.56475 0.61002 0.61097 Eigenvalues --- 0.64893 0.76788 0.79130 0.83033 1.00018 Eigenvalues --- 1.003901000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Quadratic step=1.563D+00 exceeds max=3.000D-01 adjusted using Lamda=-5.854D-01. Angle between NR and scaled steps= 57.58 degrees. Angle between quadratic step and forces= 13.93 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03251986 RMS(Int)= 0.00043678 Iteration 2 RMS(Cart)= 0.00070692 RMS(Int)= 0.00015303 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00015303 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57015 -0.01204 0.00000 -0.01145 -0.01139 2.55875 R2 2.56586 -0.02601 0.00000 -0.02400 -0.02391 2.54194 R3 1.92918 0.05246 0.00000 0.05106 0.05106 1.98024 R4 2.54425 -0.02621 0.00000 -0.02353 -0.02355 2.52070 R5 2.55281 0.03501 0.00000 0.03060 0.03059 2.58341 R6 1.93112 0.04921 0.00000 0.04798 0.04798 1.97910 R7 2.94018 0.00273 0.00000 -0.00372 -0.00397 2.93621 R8 2.56244 0.05215 0.00000 0.04784 0.04784 2.61028 R9 2.06254 0.00218 0.00000 0.00234 0.00234 2.06488 R10 2.06771 0.00314 0.00000 0.00338 0.00338 2.07110 R11 2.65983 0.00432 0.00000 0.00502 0.00493 2.66476 R12 2.63636 0.00420 0.00000 0.00527 0.00523 2.64160 R13 2.53335 0.03846 0.00000 0.03315 0.03314 2.56649 R14 2.47266 0.04861 0.00000 0.03938 0.03938 2.51205 R15 2.57390 -0.02221 0.00000 -0.01992 -0.01995 2.55395 R16 2.56795 -0.02883 0.00000 -0.02591 -0.02589 2.54206 R17 2.54262 0.02211 0.00000 0.01976 0.01977 2.56239 R18 2.92858 0.01798 0.00000 0.00890 0.00849 2.93707 R19 2.70530 -0.00746 0.00000 -0.00837 -0.00842 2.69688 R20 2.08022 0.00078 0.00000 0.00084 0.00084 2.08106 R21 2.92105 -0.00793 0.00000 -0.00786 -0.00783 2.91322 R22 2.93559 -0.00509 0.00000 -0.00304 -0.00290 2.93269 R23 2.69170 -0.00327 0.00000 -0.00325 -0.00325 2.68844 R24 2.06927 0.00229 0.00000 0.00246 0.00246 2.07173 R25 2.55823 0.04530 0.00000 0.03951 0.03954 2.59777 R26 2.07952 -0.00038 0.00000 -0.00041 -0.00041 2.07911 R27 2.71087 0.00174 0.00000 0.00176 0.00176 2.71263 R28 2.73098 -0.00523 0.00000 -0.00576 -0.00574 2.72524 R29 2.07723 -0.00080 0.00000 -0.00087 -0.00087 2.07636 R30 1.76856 0.08393 0.00000 0.07021 0.07021 1.83876 R31 1.76783 0.08433 0.00000 0.07049 0.07049 1.83832 R32 1.85474 -0.00805 0.00000 -0.00734 -0.00734 1.84740 R33 2.72331 0.17224 0.00000 0.10863 0.10863 2.83194 R34 1.66395 0.11451 0.00000 0.08462 0.08462 1.74857 R35 2.72183 0.07645 0.00000 0.04810 0.04810 2.76993 R36 2.78378 0.12807 0.00000 0.09381 0.09407 2.87785 R37 2.78919 0.12848 0.00000 0.09347 0.09372 2.88292 A1 2.09143 0.04496 0.00000 0.05389 0.05401 2.14544 A2 2.09683 -0.02239 0.00000 -0.02682 -0.02688 2.06994 A3 2.09491 -0.02257 0.00000 -0.02706 -0.02712 2.06779 A4 1.95536 0.00541 0.00000 0.00595 0.00592 1.96128 A5 2.14657 0.00209 0.00000 0.00346 0.00348 2.15005 A6 2.18120 -0.00750 0.00000 -0.00941 -0.00939 2.17181 A7 1.91184 0.00276 0.00000 -0.00595 -0.00614 1.90570 A8 1.92053 0.00053 0.00000 0.00219 0.00222 1.92276 A9 1.93505 -0.00128 0.00000 0.00144 0.00149 1.93654 A10 1.90594 -0.00547 0.00000 -0.00221 -0.00203 1.90392 A11 1.92123 0.00245 0.00000 0.00411 0.00406 1.92529 A12 1.86870 0.00087 0.00000 0.00056 0.00054 1.86925 A13 2.06749 -0.01430 0.00000 -0.01558 -0.01572 2.05177 A14 2.32464 -0.00352 0.00000 -0.00557 -0.00549 2.31915 A15 1.89105 0.01782 0.00000 0.02115 0.02121 1.91226 A16 2.14176 0.00054 0.00000 0.00006 0.00012 2.14188 A17 2.06456 -0.00198 0.00000 -0.00120 -0.00132 2.06324 A18 2.07682 0.00145 0.00000 0.00115 0.00121 2.07803 A19 2.10947 0.03034 0.00000 0.03631 0.03626 2.14573 A20 1.88752 -0.02111 0.00000 -0.02414 -0.02411 1.86341 A21 2.28613 -0.00921 0.00000 -0.01213 -0.01212 2.27401 A22 1.85294 0.02944 0.00000 0.02727 0.02718 1.88012 A23 2.15286 -0.02334 0.00000 -0.02565 -0.02565 2.12721 A24 1.82498 0.00122 0.00000 0.00384 0.00388 1.82886 A25 1.77726 -0.00069 0.00000 0.00363 0.00388 1.78114 A26 1.94798 -0.01040 0.00000 -0.01296 -0.01308 1.93490 A27 1.90675 0.00376 0.00000 0.00333 0.00327 1.91002 A28 1.79654 -0.00649 0.00000 -0.00938 -0.00938 1.78716 A29 1.98544 0.00119 0.00000 0.00112 0.00111 1.98655 A30 1.91835 -0.00072 0.00000 -0.00076 -0.00077 1.91758 A31 1.96893 0.00312 0.00000 0.00235 0.00226 1.97119 A32 1.93395 -0.00223 0.00000 -0.00160 -0.00155 1.93240 A33 1.86166 0.00464 0.00000 0.00763 0.00762 1.86928 A34 1.78835 0.00026 0.00000 0.00069 0.00063 1.78898 A35 1.91246 0.01294 0.00000 0.01056 0.01045 1.92291 A36 1.90855 -0.00403 0.00000 -0.00457 -0.00455 1.90401 A37 2.13710 -0.01300 0.00000 -0.01292 -0.01283 2.12426 A38 1.82975 0.00094 0.00000 0.00189 0.00194 1.83169 A39 1.87829 0.00245 0.00000 0.00386 0.00389 1.88218 A40 2.02190 -0.00111 0.00000 0.00009 0.00018 2.02208 A41 1.84161 0.01275 0.00000 0.01482 0.01482 1.85643 A42 1.90137 -0.00583 0.00000 -0.00857 -0.00866 1.89272 A43 1.99655 -0.01491 0.00000 -0.01991 -0.01993 1.97662 A44 1.85007 0.00586 0.00000 0.00763 0.00766 1.85773 A45 1.84359 0.00341 0.00000 0.00622 0.00627 1.84985 A46 2.09328 -0.00158 0.00000 -0.00212 -0.00212 2.09116 A47 2.10098 0.00055 0.00000 0.00074 0.00074 2.10171 A48 2.08887 0.00103 0.00000 0.00138 0.00138 2.09026 A49 2.13500 -0.01621 0.00000 -0.02047 -0.02044 2.11456 A50 2.09811 -0.04281 0.00000 -0.05295 -0.05280 2.04531 A51 1.84725 -0.00877 0.00000 -0.01143 -0.01149 1.83576 A52 1.84277 0.00672 0.00000 0.00858 0.00858 1.85134 A53 2.23826 0.00074 0.00000 0.00062 0.00062 2.23888 A54 2.20188 -0.00745 0.00000 -0.00919 -0.00919 2.19268 A55 1.82396 0.00998 0.00000 0.01338 0.01338 1.83735 A56 2.09621 -0.00078 0.00000 -0.00105 -0.00105 2.09516 A57 2.20176 -0.00825 0.00000 -0.00315 -0.00312 2.19864 A58 1.80989 -0.00741 0.00000 -0.01183 -0.01194 1.79796 A59 2.13747 -0.02416 0.00000 -0.02563 -0.02517 2.11229 A60 1.90734 0.01976 0.00000 0.02831 0.02856 1.93589 A61 1.93221 -0.01842 0.00000 -0.03009 -0.03081 1.90139 A62 1.95315 -0.01149 0.00000 -0.02154 -0.02248 1.93067 A63 1.89322 0.02013 0.00000 0.02519 0.02521 1.91843 A64 1.91313 0.01215 0.00000 0.01526 0.01534 1.92847 A65 1.86357 -0.02179 0.00000 -0.01645 -0.01678 1.84679 D1 0.00419 0.00052 0.00000 0.00080 0.00080 0.00499 D2 3.14042 0.00060 0.00000 0.00098 0.00097 3.14139 D3 -0.01155 0.00020 0.00000 0.00041 0.00039 -0.01116 D4 3.13540 0.00013 0.00000 0.00023 0.00022 3.13562 D5 -0.01374 0.00039 0.00000 0.00062 0.00061 -0.01313 D6 3.13837 0.00035 0.00000 0.00045 0.00044 3.13881 D7 0.03323 -0.00098 0.00000 -0.00173 -0.00174 0.03149 D8 -3.08368 -0.00104 0.00000 -0.00187 -0.00188 -3.08556 D9 -3.11912 -0.00087 0.00000 -0.00146 -0.00147 -3.12060 D10 0.04715 -0.00093 0.00000 -0.00160 -0.00161 0.04554 D11 -0.94402 -0.00272 0.00000 0.00033 0.00038 -0.94364 D12 -2.97744 -0.01245 0.00000 -0.01189 -0.01151 -2.98895 D13 1.11777 -0.00071 0.00000 -0.00032 -0.00018 1.11759 D14 -3.03951 0.00198 0.00000 0.00542 0.00535 -3.03416 D15 1.21026 -0.00776 0.00000 -0.00680 -0.00655 1.20371 D16 -0.97772 0.00398 0.00000 0.00477 0.00479 -0.97293 D17 1.17970 0.00136 0.00000 0.00245 0.00234 1.18204 D18 -0.85372 -0.00838 0.00000 -0.00977 -0.00956 -0.86327 D19 -3.04170 0.00336 0.00000 0.00181 0.00178 -3.03991 D20 0.78469 0.00168 0.00000 0.00443 0.00443 0.78912 D21 2.88907 0.00063 0.00000 0.00210 0.00216 2.89123 D22 -1.34732 -0.00012 0.00000 0.00387 0.00397 -1.34334 D23 3.10382 0.00077 0.00000 0.00119 0.00120 3.10502 D24 -0.02724 0.00016 0.00000 0.00017 0.00019 -0.02705 D25 -0.03695 0.00090 0.00000 0.00146 0.00146 -0.03549 D26 3.11517 0.00028 0.00000 0.00045 0.00045 3.11562 D27 0.02064 0.00065 0.00000 0.00109 0.00113 0.02178 D28 -3.10922 -0.00137 0.00000 -0.00219 -0.00219 -3.11141 D29 -3.12158 0.00055 0.00000 0.00087 0.00092 -3.12066 D30 0.03175 -0.00147 0.00000 -0.00241 -0.00240 0.02935 D31 3.12983 0.00032 0.00000 0.00058 0.00061 3.13044 D32 -0.01100 0.00044 0.00000 0.00084 0.00086 -0.01014 D33 3.02041 0.00183 0.00000 0.00296 0.00297 3.02337 D34 -0.13285 0.00186 0.00000 0.00302 0.00302 -0.12982 D35 -0.13178 0.00243 0.00000 0.00397 0.00397 -0.12782 D36 2.99815 0.00246 0.00000 0.00402 0.00402 3.00217 D37 0.01542 -0.00034 0.00000 -0.00066 -0.00065 0.01477 D38 -3.11605 -0.00093 0.00000 -0.00163 -0.00162 -3.11766 D39 -0.00118 -0.00102 0.00000 -0.00161 -0.00164 -0.00281 D40 3.12565 0.00154 0.00000 0.00255 0.00257 3.12822 D41 -0.03855 0.00189 0.00000 0.00294 0.00291 -0.03564 D42 3.07903 0.00209 0.00000 0.00325 0.00321 3.08224 D43 3.11638 -0.00076 0.00000 -0.00122 -0.00117 3.11521 D44 -0.04922 -0.00056 0.00000 -0.00091 -0.00087 -0.05009 D45 -2.95688 0.00919 0.00000 0.00867 0.00849 -2.94839 D46 1.03232 0.01704 0.00000 0.01759 0.01742 1.04974 D47 -1.02253 0.00887 0.00000 0.00942 0.00927 -1.01326 D48 -0.68438 -0.00307 0.00000 -0.00499 -0.00496 -0.68934 D49 -2.97837 0.00478 0.00000 0.00393 0.00397 -2.97440 D50 1.24997 -0.00338 0.00000 -0.00424 -0.00418 1.24578 D51 1.34789 -0.00357 0.00000 -0.00474 -0.00471 1.34318 D52 -0.94611 0.00428 0.00000 0.00418 0.00423 -0.94188 D53 -3.00095 -0.00388 0.00000 -0.00399 -0.00393 -3.00488 D54 2.93265 0.02211 0.00000 0.02217 0.02189 2.95454 D55 0.86305 -0.00274 0.00000 -0.00213 -0.00216 0.86088 D56 -1.19898 0.00789 0.00000 0.00940 0.00941 -1.18958 D57 0.26004 -0.00027 0.00000 -0.00043 -0.00049 0.25955 D58 2.40980 0.00882 0.00000 0.00584 0.00560 2.41540 D59 -1.73281 0.00371 0.00000 0.00362 0.00355 -1.72926 D60 -1.87610 -0.00041 0.00000 0.00234 0.00237 -1.87373 D61 0.27366 0.00867 0.00000 0.00860 0.00846 0.28212 D62 2.41423 0.00357 0.00000 0.00639 0.00641 2.42064 D63 2.32109 -0.00663 0.00000 -0.00763 -0.00758 2.31350 D64 -1.81234 0.00246 0.00000 -0.00136 -0.00149 -1.81383 D65 0.32824 -0.00265 0.00000 -0.00357 -0.00355 0.32469 D66 2.46932 -0.00879 0.00000 -0.01183 -0.01178 2.45754 D67 0.24150 0.00126 0.00000 0.00228 0.00231 0.24381 D68 -1.73089 -0.00630 0.00000 -0.00830 -0.00823 -1.73912 D69 -1.66665 -0.00986 0.00000 -0.01529 -0.01530 -1.68195 D70 2.38871 0.00019 0.00000 -0.00118 -0.00120 2.38751 D71 0.41632 -0.00737 0.00000 -0.01176 -0.01174 0.40457 D72 0.41927 -0.00338 0.00000 -0.00508 -0.00510 0.41417 D73 -1.80856 0.00667 0.00000 0.00903 0.00900 -1.79956 D74 2.50224 -0.00089 0.00000 -0.00155 -0.00154 2.50069 D75 -3.07748 -0.00455 0.00000 -0.00783 -0.00786 -3.08534 D76 1.16765 0.00082 0.00000 0.00188 0.00192 1.16957 D77 -0.95958 -0.00149 0.00000 -0.00277 -0.00278 -0.96236 D78 -0.93718 -0.00807 0.00000 -0.01160 -0.01169 -0.94887 D79 -3.02874 -0.01049 0.00000 -0.01246 -0.01233 -3.04107 D80 1.13648 -0.00426 0.00000 -0.00894 -0.00897 1.12751 D81 -1.60543 -0.00356 0.00000 -0.00457 -0.00462 -1.61005 D82 1.56561 -0.00384 0.00000 -0.00501 -0.00505 1.56057 D83 0.54303 0.00035 0.00000 -0.00111 -0.00108 0.54196 D84 -2.56911 0.00006 0.00000 -0.00154 -0.00150 -2.57062 D85 2.56698 0.00025 0.00000 0.00067 0.00067 2.56765 D86 -0.54517 -0.00004 0.00000 0.00023 0.00024 -0.54492 D87 -0.69842 -0.00358 0.00000 -0.00256 -0.00248 -0.70089 D88 -2.94141 -0.00166 0.00000 -0.00028 -0.00017 -2.94158 D89 1.31407 -0.00304 0.00000 -0.00296 -0.00282 1.31125 D90 -0.92201 0.00359 0.00000 0.00517 0.00512 -0.91689 D91 -3.00619 -0.02237 0.00000 -0.02526 -0.02457 -3.03076 D92 1.20033 0.02496 0.00000 0.02973 0.02909 1.22943 D93 -2.67955 0.02246 0.00000 0.02998 0.02943 -2.65012 D94 1.51098 -0.00333 0.00000 -0.00244 -0.00243 1.50855 D95 -0.54951 -0.01632 0.00000 -0.02460 -0.02441 -0.57392 D96 2.73565 -0.02914 0.00000 -0.04002 -0.03976 2.69588 D97 -1.42854 -0.00338 0.00000 -0.00796 -0.00815 -1.43668 D98 0.61885 0.01466 0.00000 0.02067 0.02031 0.63916 Item Value Threshold Converged? Maximum Force 0.172236 0.002500 NO RMS Force 0.025742 0.001667 NO Maximum Displacement 0.200554 0.010000 NO RMS Displacement 0.032430 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.411787 0.000000 3 C 8.060343 5.378366 0.000000 4 C 2.720042 2.138368 7.110206 0.000000 5 C 2.356572 3.535262 8.441672 1.410130 0.000000 6 C 2.296191 2.175788 6.170483 1.397872 2.401338 7 C 6.533857 4.242814 1.553776 5.761361 7.048635 8 C 5.050832 3.460681 3.794971 4.518693 5.693228 9 C 6.492685 4.332882 2.510003 5.788298 7.054625 10 C 4.394849 2.522059 3.738455 3.606475 4.847693 11 N 3.558461 4.298470 9.475759 2.404593 1.329319 12 N 1.354033 4.439747 8.821285 2.370027 1.351493 13 N 1.345139 3.500872 6.726163 2.410119 2.784513 14 N 4.055164 1.333897 6.695391 1.358131 2.537567 15 N 3.608729 1.367081 4.945149 2.210469 3.528964 16 O 4.774966 4.500169 4.725452 5.017108 5.952120 17 O 9.538568 8.028902 3.742902 9.382847 10.563356 18 O 9.678742 7.195696 3.314605 8.886611 10.189758 19 O 8.803960 6.483447 1.381302 8.122485 9.421051 20 O 5.663952 2.933077 2.606371 4.523624 5.848961 21 O 7.400898 5.685944 2.865441 7.020514 8.221634 22 P 8.803472 6.766078 2.588145 8.294460 9.552178 23 H 1.047899 5.403279 8.641957 3.767852 3.292346 24 H 5.448279 1.047294 4.951248 3.147098 4.517758 25 H 8.378873 5.780204 1.092688 7.451930 8.750017 26 H 8.460614 5.256773 1.095977 7.182396 8.565590 27 H 6.393541 4.838478 2.121403 6.051840 7.228883 28 H 5.159674 3.236817 4.475068 4.322177 5.492507 29 H 7.023702 4.243860 2.709479 5.938149 7.264102 30 H 4.051689 3.299544 4.074207 3.893395 4.947092 31 H 3.845039 5.248045 10.372010 3.277462 2.000022 32 H 4.351622 4.127360 9.426219 2.610574 2.005726 33 H 3.962665 4.287486 5.524237 4.420863 5.212584 34 H 9.866096 8.534926 4.573740 9.815911 10.958577 6 7 8 9 10 6 C 0.000000 7 C 4.713613 0.000000 8 C 3.399467 2.414428 0.000000 9 C 4.730567 1.554232 1.541611 0.000000 10 C 2.483351 2.245766 1.551913 2.410854 0.000000 11 N 3.641364 8.153589 6.857255 8.173529 6.002531 12 N 2.696438 7.340907 5.874834 7.316148 5.127370 13 N 1.345199 5.194252 3.763834 5.168846 3.065835 14 N 2.251678 5.529489 4.550787 5.589541 3.634119 15 N 1.355959 3.563331 2.532209 3.639367 1.435460 16 O 3.752372 3.345128 1.422662 2.484371 2.480636 17 O 8.178120 4.103055 4.977171 3.736915 5.842747 18 O 7.923140 3.915511 4.648091 3.223024 5.597483 19 O 7.071341 2.394377 4.250343 2.789571 4.588226 20 O 3.638409 1.427127 2.397794 2.319181 1.442136 21 O 5.877392 2.403980 2.548371 1.374678 3.614147 22 P 7.192459 2.981447 3.958467 2.525662 4.790871 23 H 3.245493 7.104346 5.615078 7.041810 5.079241 24 H 3.185151 4.062424 3.657926 4.187230 2.861015 25 H 6.543780 2.186041 4.590603 3.469964 4.226435 26 H 6.404720 2.198510 4.096428 2.818080 4.077258 27 H 4.867798 1.101251 2.797139 2.201688 2.540551 28 H 3.442030 3.247613 1.096313 2.174233 2.194113 29 H 5.080272 2.178238 2.112354 1.100218 2.931774 30 H 2.602289 2.562106 2.166729 2.975642 1.098764 31 H 4.400507 9.015858 7.640615 9.007423 6.832157 32 H 3.982714 8.200408 7.045756 8.261524 6.148783 33 H 3.198098 4.065326 1.926750 3.291955 2.664718 34 H 8.603500 4.813534 5.328991 4.207832 6.364585 11 12 13 14 15 11 N 0.000000 12 N 2.310634 0.000000 13 N 4.112632 2.371236 0.000000 14 N 3.055515 3.690319 3.532539 0.000000 15 N 4.614108 4.033092 2.450977 2.244194 0.000000 16 O 7.205013 5.814555 3.605076 5.388163 3.350666 17 O 11.763336 10.592929 8.265360 9.293868 7.228313 18 O 11.240286 10.504321 8.369002 8.484364 6.769876 19 O 10.520343 9.683694 7.464457 7.805696 5.915105 20 O 6.880399 6.291687 4.368079 4.200081 2.403079 21 O 9.387706 8.347262 6.106466 6.916635 4.905442 22 P 10.688246 9.737415 7.485817 8.060928 6.115614 23 H 4.380884 2.071202 2.061944 5.101458 4.491076 24 H 5.154092 5.477775 4.480195 2.098933 2.141252 25 H 9.759138 9.124432 7.079318 7.046593 5.368944 26 H 9.502748 9.093994 7.137883 6.574396 5.090976 27 H 8.408086 7.338176 5.085289 6.037665 3.927880 28 H 6.554710 5.806166 3.984461 4.226673 2.622633 29 H 8.273581 7.695114 5.729623 5.512297 3.883124 30 H 6.183812 4.976053 2.739903 4.219714 2.039750 31 H 0.973032 2.495768 4.651216 4.020889 5.477131 32 H 0.972796 3.194427 4.702092 2.802988 4.721326 33 H 6.466652 4.989559 2.904797 4.967044 3.123316 34 H 12.166638 10.941004 8.630016 9.769345 7.713133 16 17 18 19 20 16 O 0.000000 17 O 5.008059 0.000000 18 O 5.225497 2.441902 0.000000 19 O 4.894573 2.458992 2.447172 0.000000 20 O 3.547952 5.505103 5.066657 3.731150 0.000000 21 O 2.862941 2.486639 2.457973 2.431618 3.546290 22 P 4.365795 1.498598 1.465784 1.522892 4.320843 23 H 5.093199 9.814373 10.174115 9.281194 6.375104 24 H 4.901920 7.826078 6.739903 6.109257 2.803353 25 H 5.469515 4.381688 4.248064 2.022138 2.972095 26 H 5.223712 4.342251 3.248566 2.039641 2.861989 27 H 3.296528 3.977573 4.432558 2.618772 2.072530 28 H 2.035480 5.639209 4.918976 4.953257 3.018913 29 H 3.265292 4.206629 2.982988 3.086932 2.644886 30 H 2.512906 5.908234 6.101522 4.817126 2.039601 31 H 7.867314 12.547787 12.096903 11.388046 7.772172 32 H 7.568077 11.926895 11.233588 10.536709 6.865958 33 H 0.977603 5.980199 6.124998 5.811974 3.969115 34 H 5.204034 0.925302 2.712610 3.323055 6.173731 21 22 23 24 25 21 O 0.000000 22 P 1.525574 0.000000 23 H 7.811157 9.220942 0.000000 24 H 5.555726 6.465608 6.427572 0.000000 25 H 3.830510 3.461903 8.946416 5.368212 0.000000 26 H 3.332183 3.009977 9.134372 4.640594 1.760509 27 H 2.649628 3.215459 6.830086 4.840774 2.418087 28 H 3.156537 4.530656 5.806164 3.387482 5.341440 29 H 2.006730 2.805672 7.670984 3.878459 3.742232 30 H 3.923124 5.077976 4.578704 3.785824 4.392211 31 H 10.182167 11.518938 4.493961 6.119040 10.652186 32 H 9.535680 10.768206 5.242624 4.842839 9.693111 33 H 3.814054 5.325923 4.271714 4.861335 6.223504 34 H 2.856583 2.119075 10.095538 8.363909 5.275214 26 27 28 29 30 26 H 0.000000 27 H 3.050940 0.000000 28 H 4.538366 3.816111 0.000000 29 H 2.567248 3.094935 2.224140 0.000000 30 H 4.645770 2.364007 3.013884 3.746368 0.000000 31 H 10.432783 9.215608 7.339764 9.144285 6.937092 32 H 9.351985 8.556942 6.687358 8.251362 6.455018 33 H 5.967950 4.030555 2.206342 3.945809 2.660577 34 H 5.101091 4.704540 5.897759 4.631494 6.443473 31 32 33 34 31 H 0.000000 32 H 1.683121 0.000000 33 H 7.069621 6.902647 0.000000 34 H 12.923922 12.362236 6.147666 0.000000 Framework group C1[X(C10H12N5O6P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.218042 1.937068 0.713083 2 6 0 2.102410 -1.730445 -0.526803 3 6 0 -3.028801 -1.572896 1.077150 4 6 0 3.887226 -0.586660 -0.246077 5 6 0 5.181046 -0.034946 -0.145531 6 6 0 2.813954 0.198933 0.184012 7 6 0 -1.758874 -0.696286 0.895333 8 6 0 -0.452549 0.599482 -0.667986 9 6 0 -1.865264 0.010153 -0.484980 10 6 0 0.366892 -0.158538 0.410141 11 7 0 6.276828 -0.706029 -0.486118 12 7 0 5.303382 1.225014 0.327827 13 7 0 2.965965 1.448482 0.658441 14 7 0 3.424828 -1.782736 -0.693413 15 7 0 1.694090 -0.549459 0.027685 16 8 0 -0.395435 2.012838 -0.515895 17 8 0 -5.289145 1.300414 0.274495 18 8 0 -4.923429 -0.442298 -1.396460 19 8 0 -4.151492 -0.787947 0.899904 20 8 0 -0.451592 -1.265919 0.838565 21 8 0 -2.989082 0.800695 -0.527607 22 15 0 -4.367319 0.225541 -0.216098 23 1 0 4.359153 2.910578 1.074272 24 1 0 1.460390 -2.516139 -0.786264 25 1 0 -3.048737 -2.003435 2.081244 26 1 0 -3.033060 -2.408558 0.368054 27 1 0 -1.803755 0.037038 1.715684 28 1 0 -0.079513 0.367995 -1.672555 29 1 0 -1.959124 -0.751913 -1.272968 30 1 0 0.475615 0.494510 1.287061 31 1 0 7.138290 -0.253688 -0.494007 32 1 0 6.224525 -1.649257 -0.718321 33 1 0 0.532219 2.255105 -0.706872 34 1 0 -5.594973 1.950283 -0.308877 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9067571 0.1123935 0.1061149 358 basis functions, 688 primitive gaussians, 358 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2063.8293473576 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -1454.73325199 A.U. after 13 cycles Convg = 0.2931D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.086900276 RMS 0.013798606 Step number 2 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 3.01D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00395 0.00907 0.01235 0.01369 0.01776 Eigenvalues --- 0.01833 0.02095 0.02169 0.02227 0.02235 Eigenvalues --- 0.02261 0.02304 0.02362 0.02386 0.02396 Eigenvalues --- 0.02869 0.02902 0.02903 0.03578 0.04192 Eigenvalues --- 0.04446 0.04755 0.04936 0.05039 0.05149 Eigenvalues --- 0.05510 0.05515 0.05730 0.06000 0.06091 Eigenvalues --- 0.06436 0.06914 0.08493 0.10490 0.11590 Eigenvalues --- 0.11642 0.13066 0.14094 0.14681 0.15687 Eigenvalues --- 0.15965 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16025 0.16274 0.17155 0.19056 0.20247 Eigenvalues --- 0.20549 0.21549 0.23133 0.23540 0.23635 Eigenvalues --- 0.24951 0.24987 0.24996 0.24999 0.25420 Eigenvalues --- 0.26553 0.26747 0.27219 0.33593 0.33634 Eigenvalues --- 0.33768 0.34240 0.34335 0.34647 0.36623 Eigenvalues --- 0.37974 0.39851 0.40343 0.41778 0.43207 Eigenvalues --- 0.44106 0.44594 0.49229 0.49983 0.50065 Eigenvalues --- 0.51058 0.51087 0.51682 0.52940 0.53118 Eigenvalues --- 0.53334 0.55612 0.56255 0.61048 0.63345 Eigenvalues --- 0.65072 0.70609 0.79114 0.83043 0.95150 Eigenvalues --- 1.010151000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 2.18829 -1.18829 Cosine: 0.981 > 0.970 Length: 1.019 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.312 Iteration 1 RMS(Cart)= 0.09279179 RMS(Int)= 0.00180214 Iteration 2 RMS(Cart)= 0.00384646 RMS(Int)= 0.00032077 Iteration 3 RMS(Cart)= 0.00000267 RMS(Int)= 0.00032076 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032076 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.55875 -0.00872 -0.00422 -0.00326 -0.00745 2.55131 R2 2.54194 -0.01219 -0.00886 0.00189 -0.00690 2.53504 R3 1.98024 0.02834 0.01891 0.00076 0.01967 1.99991 R4 2.52070 -0.01747 -0.00872 -0.00481 -0.01356 2.50714 R5 2.58341 0.01829 0.01133 -0.00042 0.01091 2.59432 R6 1.97910 0.02576 0.01777 -0.00057 0.01720 1.99630 R7 2.93621 -0.00416 -0.00147 -0.01421 -0.01602 2.92019 R8 2.61028 0.03132 0.01772 0.00476 0.02253 2.63281 R9 2.06488 0.00070 0.00087 -0.00092 -0.00005 2.06483 R10 2.07110 0.00148 0.00125 -0.00038 0.00088 2.07197 R11 2.66476 0.00179 0.00183 -0.00062 0.00114 2.66590 R12 2.64160 0.00104 0.00194 -0.00110 0.00083 2.64242 R13 2.56649 0.02123 0.01228 0.00092 0.01319 2.57968 R14 2.51205 0.02353 0.01459 -0.00225 0.01234 2.52439 R15 2.55395 -0.01061 -0.00739 0.00138 -0.00604 2.54791 R16 2.54206 -0.01329 -0.00959 0.00265 -0.00691 2.53515 R17 2.56239 0.01537 0.00732 0.00482 0.01216 2.57455 R18 2.93707 0.00543 0.00315 -0.01597 -0.01336 2.92371 R19 2.69688 -0.00500 -0.00312 -0.00355 -0.00661 2.69027 R20 2.08106 0.00054 0.00031 0.00027 0.00058 2.08164 R21 2.91322 -0.00444 -0.00290 0.00139 -0.00152 2.91170 R22 2.93269 -0.00154 -0.00107 0.00721 0.00618 2.93887 R23 2.68844 -0.00402 -0.00121 -0.00373 -0.00494 2.68350 R24 2.07173 0.00141 0.00091 0.00038 0.00129 2.07302 R25 2.59777 0.02771 0.01465 0.00478 0.01940 2.61717 R26 2.07911 -0.00061 -0.00015 -0.00083 -0.00098 2.07813 R27 2.71263 0.00158 0.00065 0.00111 0.00176 2.71439 R28 2.72524 -0.00372 -0.00213 -0.00170 -0.00383 2.72141 R29 2.07636 -0.00035 -0.00032 0.00015 -0.00017 2.07620 R30 1.83876 0.03614 0.02601 -0.00919 0.01682 1.85559 R31 1.83832 0.03623 0.02611 -0.00931 0.01680 1.85512 R32 1.84740 -0.00482 -0.00272 -0.00075 -0.00346 1.84394 R33 2.83194 0.08690 0.04024 -0.00242 0.03782 2.86976 R34 1.74857 0.04641 0.03135 -0.01238 0.01897 1.76754 R35 2.76993 0.02937 0.01782 -0.00732 0.01050 2.78043 R36 2.87785 0.06915 0.03485 0.00197 0.03724 2.91509 R37 2.88292 0.07234 0.03472 0.00396 0.03901 2.92193 A1 2.14544 0.02871 0.02001 0.01356 0.03366 2.17911 A2 2.06994 -0.01487 -0.00996 -0.00919 -0.01919 2.05075 A3 2.06779 -0.01384 -0.01005 -0.00437 -0.01446 2.05333 A4 1.96128 0.00456 0.00219 0.00429 0.00643 1.96771 A5 2.15005 0.00279 0.00129 0.00849 0.00980 2.15985 A6 2.17181 -0.00734 -0.00348 -0.01276 -0.01622 2.15559 A7 1.90570 0.00028 -0.00227 -0.00906 -0.01145 1.89425 A8 1.92276 0.00152 0.00082 0.00876 0.00947 1.93223 A9 1.93654 0.00010 0.00055 0.00503 0.00557 1.94211 A10 1.90392 -0.00438 -0.00075 -0.01209 -0.01257 1.89134 A11 1.92529 0.00148 0.00150 -0.00313 -0.00177 1.92352 A12 1.86925 0.00093 0.00020 0.01058 0.01066 1.87991 A13 2.05177 -0.00943 -0.00582 -0.00441 -0.01032 2.04145 A14 2.31915 -0.00078 -0.00203 0.00238 0.00040 2.31955 A15 1.91226 0.01021 0.00786 0.00203 0.00992 1.92218 A16 2.14188 -0.00088 0.00005 -0.00317 -0.00308 2.13880 A17 2.06324 0.00024 -0.00049 0.00357 0.00297 2.06621 A18 2.07803 0.00064 0.00045 -0.00035 0.00014 2.07817 A19 2.14573 0.01983 0.01343 0.00980 0.02313 2.16887 A20 1.86341 -0.01223 -0.00893 -0.00128 -0.01031 1.85310 A21 2.27401 -0.00758 -0.00449 -0.00832 -0.01291 2.26110 A22 1.88012 0.01863 0.01007 0.00596 0.01583 1.89595 A23 2.12721 -0.01701 -0.00950 -0.02538 -0.03466 2.09255 A24 1.82886 0.00237 0.00144 0.01791 0.01950 1.84836 A25 1.78114 0.00147 0.00144 0.00211 0.00358 1.78472 A26 1.93490 -0.00783 -0.00485 -0.00885 -0.01396 1.92094 A27 1.91002 0.00220 0.00121 0.00704 0.00844 1.91846 A28 1.78716 -0.00488 -0.00348 -0.00409 -0.00825 1.77891 A29 1.98655 0.00062 0.00041 -0.01403 -0.01364 1.97291 A30 1.91758 -0.00066 -0.00029 0.00460 0.00448 1.92206 A31 1.97119 0.00146 0.00084 -0.01179 -0.01117 1.96002 A32 1.93240 -0.00156 -0.00058 -0.00255 -0.00278 1.92962 A33 1.86928 0.00453 0.00282 0.02634 0.02913 1.89840 A34 1.78898 0.00025 0.00023 -0.00235 -0.00263 1.78635 A35 1.92291 0.00812 0.00387 -0.00272 0.00091 1.92382 A36 1.90401 -0.00273 -0.00168 -0.00335 -0.00501 1.89899 A37 2.12426 -0.00921 -0.00475 -0.01940 -0.02395 2.10031 A38 1.83169 0.00118 0.00072 0.01811 0.01906 1.85075 A39 1.88218 0.00214 0.00144 0.01044 0.01204 1.89421 A40 2.02208 0.00067 0.00006 -0.00410 -0.00372 2.01836 A41 1.85643 0.00766 0.00549 0.00695 0.01182 1.86825 A42 1.89272 -0.00505 -0.00321 -0.00862 -0.01209 1.88063 A43 1.97662 -0.01098 -0.00738 -0.02379 -0.03098 1.94564 A44 1.85773 0.00416 0.00284 0.00655 0.00946 1.86719 A45 1.84985 0.00375 0.00232 0.02614 0.02870 1.87856 A46 2.09116 -0.00133 -0.00079 -0.00207 -0.00286 2.08830 A47 2.10171 0.00034 0.00027 0.00018 0.00045 2.10216 A48 2.09026 0.00100 0.00051 0.00189 0.00241 2.09267 A49 2.11456 -0.01101 -0.00757 -0.00748 -0.01506 2.09950 A50 2.04531 -0.02835 -0.01956 -0.01503 -0.03443 2.01088 A51 1.83576 -0.00488 -0.00426 -0.00187 -0.00620 1.82956 A52 1.85134 0.00240 0.00318 -0.00248 0.00068 1.85203 A53 2.23888 0.00130 0.00023 0.00212 0.00235 2.24123 A54 2.19268 -0.00370 -0.00341 0.00043 -0.00298 2.18971 A55 1.83735 0.00724 0.00496 0.00801 0.01297 1.85032 A56 2.09516 -0.00843 -0.00039 -0.03417 -0.03456 2.06061 A57 2.19864 -0.00757 -0.00115 -0.00861 -0.00956 2.18908 A58 1.79796 -0.00570 -0.00442 0.00715 0.00225 1.80021 A59 2.11229 -0.02043 -0.00932 -0.02168 -0.03029 2.08200 A60 1.93589 0.01631 0.01058 0.02186 0.03314 1.96903 A61 1.90139 -0.02035 -0.01142 -0.04288 -0.05554 1.84586 A62 1.93067 -0.01384 -0.00833 -0.03072 -0.04065 1.89002 A63 1.91843 0.01518 0.00934 0.02597 0.03521 1.95364 A64 1.92847 0.00978 0.00568 0.02132 0.02691 1.95537 A65 1.84679 -0.00855 -0.00622 0.00281 -0.00476 1.84202 D1 0.00499 0.00041 0.00030 0.00359 0.00386 0.00885 D2 3.14139 0.00053 0.00036 0.00644 0.00676 -3.13503 D3 -0.01116 0.00025 0.00015 0.00509 0.00517 -0.00598 D4 3.13562 0.00014 0.00008 0.00224 0.00228 3.13790 D5 -0.01313 0.00028 0.00023 0.00273 0.00293 -0.01019 D6 3.13881 0.00023 0.00016 0.00122 0.00134 3.14015 D7 0.03149 -0.00097 -0.00065 -0.01261 -0.01328 0.01821 D8 -3.08556 -0.00108 -0.00070 -0.01534 -0.01602 -3.10158 D9 -3.12060 -0.00085 -0.00055 -0.01092 -0.01151 -3.13210 D10 0.04554 -0.00096 -0.00060 -0.01365 -0.01425 0.03129 D11 -0.94364 -0.00170 0.00014 -0.01119 -0.01097 -0.95461 D12 -2.98895 -0.00824 -0.00427 -0.00198 -0.00571 -2.99466 D13 1.11759 -0.00075 -0.00007 -0.00956 -0.00932 1.10827 D14 -3.03416 0.00258 0.00198 0.00394 0.00583 -3.02834 D15 1.20371 -0.00396 -0.00243 0.01315 0.01108 1.21479 D16 -0.97293 0.00352 0.00177 0.00557 0.00747 -0.96546 D17 1.18204 0.00040 0.00087 -0.01789 -0.01722 1.16482 D18 -0.86327 -0.00614 -0.00354 -0.00868 -0.01196 -0.87523 D19 -3.03991 0.00135 0.00066 -0.01626 -0.01557 -3.05549 D20 0.78912 0.00190 0.00164 0.01398 0.01563 0.80475 D21 2.89123 0.00126 0.00080 0.01185 0.01284 2.90407 D22 -1.34334 0.00064 0.00147 0.01568 0.01729 -1.32606 D23 3.10502 0.00072 0.00044 0.00870 0.00918 3.11420 D24 -0.02705 0.00015 0.00007 0.00161 0.00172 -0.02533 D25 -0.03549 0.00082 0.00054 0.01013 0.01066 -0.02483 D26 3.11562 0.00024 0.00017 0.00304 0.00320 3.11883 D27 0.02178 0.00062 0.00042 0.00722 0.00789 0.02967 D28 -3.11141 -0.00125 -0.00081 -0.01473 -0.01559 -3.12699 D29 -3.12066 0.00054 0.00034 0.00611 0.00673 -3.11393 D30 0.02935 -0.00132 -0.00089 -0.01585 -0.01675 0.01260 D31 3.13044 0.00040 0.00022 0.00667 0.00703 3.13747 D32 -0.01014 0.00050 0.00032 0.00802 0.00845 -0.00169 D33 3.02337 0.00173 0.00110 0.01684 0.01795 3.04132 D34 -0.12982 0.00177 0.00112 0.01723 0.01836 -0.11146 D35 -0.12782 0.00231 0.00147 0.02401 0.02547 -0.10235 D36 3.00217 0.00235 0.00149 0.02440 0.02589 3.02806 D37 0.01477 -0.00036 -0.00024 -0.00668 -0.00691 0.00786 D38 -3.11766 -0.00091 -0.00060 -0.01349 -0.01408 -3.13174 D39 -0.00281 -0.00093 -0.00061 -0.01055 -0.01125 -0.01406 D40 3.12822 0.00143 0.00095 0.01708 0.01807 -3.13689 D41 -0.03564 0.00159 0.00108 0.01680 0.01778 -0.01786 D42 3.08224 0.00178 0.00119 0.01947 0.02051 3.10276 D43 3.11521 -0.00063 -0.00043 -0.00748 -0.00762 3.10758 D44 -0.05009 -0.00044 -0.00032 -0.00481 -0.00489 -0.05498 D45 -2.94839 0.00645 0.00314 -0.00513 -0.00216 -2.95055 D46 1.04974 0.01263 0.00645 0.02196 0.02830 1.07804 D47 -1.01326 0.00688 0.00343 0.01286 0.01614 -0.99713 D48 -0.68934 -0.00271 -0.00184 -0.03062 -0.03250 -0.72185 D49 -2.97440 0.00347 0.00147 -0.00354 -0.00203 -2.97643 D50 1.24578 -0.00228 -0.00155 -0.01263 -0.01420 1.23158 D51 1.34318 -0.00274 -0.00174 -0.02518 -0.02690 1.31628 D52 -0.94188 0.00344 0.00157 0.00191 0.00357 -0.93831 D53 -3.00488 -0.00231 -0.00146 -0.00719 -0.00860 -3.01348 D54 2.95454 0.01464 0.00811 -0.01421 -0.00648 2.94806 D55 0.86088 -0.00097 -0.00080 -0.00852 -0.00950 0.85139 D56 -1.18958 0.00628 0.00348 -0.00247 0.00105 -1.18853 D57 0.25955 0.00004 -0.00018 0.05389 0.05348 0.31303 D58 2.41540 0.00505 0.00207 0.03502 0.03676 2.45217 D59 -1.72926 0.00251 0.00131 0.05193 0.05311 -1.67616 D60 -1.87373 0.00116 0.00088 0.07851 0.07931 -1.79442 D61 0.28212 0.00616 0.00313 0.05964 0.06259 0.34471 D62 2.42064 0.00363 0.00237 0.07655 0.07893 2.49958 D63 2.31350 -0.00459 -0.00281 0.05083 0.04792 2.36142 D64 -1.81383 0.00041 -0.00055 0.03196 0.03120 -1.78263 D65 0.32469 -0.00213 -0.00131 0.04887 0.04754 0.37223 D66 2.45754 -0.00688 -0.00436 -0.09133 -0.09568 2.36186 D67 0.24381 0.00089 0.00086 -0.06246 -0.06162 0.18220 D68 -1.73912 -0.00484 -0.00305 -0.09200 -0.09487 -1.83400 D69 -1.68195 -0.00851 -0.00567 -0.11726 -0.12297 -1.80492 D70 2.38751 -0.00073 -0.00045 -0.08838 -0.08890 2.29860 D71 0.40457 -0.00646 -0.00435 -0.11793 -0.12216 0.28241 D72 0.41417 -0.00281 -0.00189 -0.09333 -0.09525 0.31892 D73 -1.79956 0.00496 0.00333 -0.06445 -0.06118 -1.86074 D74 2.50069 -0.00077 -0.00057 -0.09400 -0.09444 2.40625 D75 -3.08534 -0.00417 -0.00291 -0.04688 -0.04997 -3.13531 D76 1.16957 0.00069 0.00071 -0.02367 -0.02275 1.14683 D77 -0.96236 -0.00140 -0.00103 -0.03131 -0.03237 -0.99473 D78 -0.94887 -0.00711 -0.00433 -0.02229 -0.02668 -0.97555 D79 -3.04107 -0.00778 -0.00457 -0.00136 -0.00565 -3.04673 D80 1.12751 -0.00449 -0.00332 -0.02164 -0.02498 1.10254 D81 -1.61005 -0.00254 -0.00171 -0.02278 -0.02458 -1.63462 D82 1.56057 -0.00277 -0.00187 -0.02597 -0.02788 1.53269 D83 0.54196 -0.00081 -0.00040 -0.03704 -0.03744 0.50452 D84 -2.57062 -0.00103 -0.00056 -0.04023 -0.04075 -2.61136 D85 2.56765 0.00042 0.00025 -0.01402 -0.01375 2.55390 D86 -0.54492 0.00020 0.00009 -0.01722 -0.01705 -0.56198 D87 -0.70089 -0.00151 -0.00092 0.04749 0.04693 -0.65397 D88 -2.94158 -0.00052 -0.00006 0.06440 0.06451 -2.87708 D89 1.31125 -0.00205 -0.00104 0.05288 0.05235 1.36361 D90 -0.91689 0.00223 0.00190 0.00578 0.00758 -0.90930 D91 -3.03076 -0.01365 -0.00910 -0.01228 -0.01959 -3.05035 D92 1.22943 0.01640 0.01078 0.02674 0.03582 1.26524 D93 -2.65012 0.01667 0.01090 0.02757 0.03741 -2.61271 D94 1.50855 -0.00001 -0.00090 0.01165 0.01111 1.51965 D95 -0.57392 -0.01474 -0.00904 -0.02901 -0.03792 -0.61185 D96 2.69588 -0.02316 -0.01473 -0.03691 -0.05111 2.64477 D97 -1.43668 -0.00519 -0.00302 -0.01555 -0.01908 -1.45577 D98 0.63916 0.01311 0.00752 0.02835 0.03546 0.67462 Item Value Threshold Converged? Maximum Force 0.086900 0.002500 NO RMS Force 0.013799 0.001667 NO Maximum Displacement 0.401197 0.010000 NO RMS Displacement 0.093270 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.390100 0.000000 3 C 8.053888 5.257990 0.000000 4 C 2.701025 2.133211 7.034931 0.000000 5 C 2.340308 3.530650 8.383544 1.410733 0.000000 6 C 2.265541 2.186102 6.137868 1.398310 2.394682 7 C 6.548606 4.188594 1.545297 5.739067 7.039146 8 C 4.999774 3.477218 3.788963 4.501572 5.664891 9 C 6.462462 4.267461 2.511803 5.729501 6.998254 10 C 4.375114 2.529505 3.715603 3.604976 4.845214 11 N 3.552170 4.295299 9.404006 2.408782 1.335850 12 N 1.350093 4.435648 8.799695 2.369929 1.348296 13 N 1.341485 3.504915 6.724064 2.422281 2.797558 14 N 4.043024 1.326723 6.575184 1.365110 2.544720 15 N 3.585784 1.372854 4.880147 2.207434 3.525282 16 O 4.813864 4.571873 4.670914 5.090904 6.023061 17 O 9.589883 7.948187 3.731251 9.349536 10.549836 18 O 9.682796 7.111567 3.376701 8.819567 10.125156 19 O 8.838896 6.386243 1.393223 8.075328 9.393285 20 O 5.648191 2.891813 2.570516 4.498611 5.831750 21 O 7.410397 5.635991 2.895037 6.986602 8.192851 22 P 8.838484 6.679901 2.610019 8.247890 9.519564 23 H 1.058309 5.393466 8.670729 3.759135 3.281300 24 H 5.433428 1.056397 4.771085 3.154709 4.527086 25 H 8.399819 5.676730 1.092661 7.402548 8.723175 26 H 8.400604 5.096182 1.096442 7.055060 8.448780 27 H 6.468846 4.823040 2.129376 6.083633 7.280666 28 H 5.010271 3.262542 4.492048 4.251283 5.391160 29 H 6.930805 4.125537 2.703835 5.813720 7.136493 30 H 4.055454 3.310006 4.110005 3.907315 4.963207 31 H 3.844490 5.254204 10.315551 3.289534 2.011600 32 H 4.351239 4.121757 9.334791 2.617155 2.019207 33 H 3.967554 4.419468 5.472550 4.536181 5.311695 34 H 9.913199 8.464524 4.570802 9.785169 10.944075 6 7 8 9 10 6 C 0.000000 7 C 4.717637 0.000000 8 C 3.389307 2.405731 0.000000 9 C 4.704789 1.547160 1.540808 0.000000 10 C 2.487962 2.243451 1.555185 2.404764 0.000000 11 N 3.641934 8.140174 6.833315 8.108354 6.006255 12 N 2.686646 7.353527 5.839853 7.279268 5.124367 13 N 1.341543 5.211660 3.722751 5.149699 3.053580 14 N 2.265577 5.480113 4.551745 5.514726 3.637900 15 N 1.362392 3.539590 2.532845 3.598854 1.436392 16 O 3.818134 3.280320 1.420049 2.470474 2.472089 17 O 8.183834 4.061297 4.953699 3.727218 5.823931 18 O 7.916226 3.953066 4.685112 3.262807 5.629367 19 O 7.069491 2.386967 4.249557 2.796074 4.584287 20 O 3.630133 1.423629 2.409422 2.314223 1.440107 21 O 5.879035 2.406956 2.539276 1.384947 3.621197 22 P 7.195731 2.982174 3.960044 2.530648 4.799031 23 H 3.226020 7.142723 5.567192 7.033276 5.068271 24 H 3.200460 3.964752 3.678158 4.096960 2.859130 25 H 6.530399 2.185404 4.583543 3.472293 4.208800 26 H 6.331101 2.195376 4.097377 2.819758 4.045772 27 H 4.916459 1.101557 2.763161 2.185496 2.545061 28 H 3.371168 3.258363 1.096994 2.177306 2.195498 29 H 5.001352 2.167925 2.125981 1.099698 2.908972 30 H 2.617787 2.610945 2.160465 3.010980 1.098675 31 H 4.405640 9.014407 7.620528 8.952470 6.841660 32 H 3.989597 8.177258 7.026441 8.186061 6.156022 33 H 3.277244 4.004980 1.932161 3.286986 2.652424 34 H 8.610495 4.776610 5.304787 4.198612 6.349229 11 12 13 14 15 11 N 0.000000 12 N 2.313585 0.000000 13 N 4.132468 2.385872 0.000000 14 N 3.061336 3.696623 3.549049 0.000000 15 N 4.615707 4.028972 2.446122 2.247919 0.000000 16 O 7.284240 5.877222 3.636106 5.470306 3.401064 17 O 11.733956 10.623020 8.304771 9.215952 7.193336 18 O 11.146545 10.479649 8.388483 8.377060 6.745327 19 O 10.475667 9.698625 7.497909 7.708802 5.875627 20 O 6.865534 6.284536 4.361091 4.161820 2.377359 21 O 9.346684 8.344255 6.120740 6.859370 4.886466 22 P 10.634426 9.747796 7.522473 7.968801 6.085492 23 H 4.377182 2.064521 2.058434 5.099990 4.478982 24 H 5.166622 5.484597 4.485860 2.105587 2.145199 25 H 9.722819 9.134224 7.098143 6.949198 5.319114 26 H 9.365835 9.014044 7.093877 6.401757 4.995595 27 H 8.460397 7.413800 5.150615 6.038359 3.938063 28 H 6.462454 5.679754 3.859744 4.210011 2.601904 29 H 8.130604 7.589109 5.659698 5.371801 3.799430 30 H 6.207597 4.993832 2.743372 4.234225 2.047481 31 H 0.981933 2.500092 4.674528 4.036923 5.485610 32 H 0.981686 3.206085 4.727685 2.803629 4.725348 33 H 6.585126 5.049866 2.897439 5.114124 3.202911 34 H 12.135955 10.967280 8.665929 9.699070 7.683539 16 17 18 19 20 16 O 0.000000 17 O 4.949589 0.000000 18 O 5.255503 2.490782 0.000000 19 O 4.847600 2.440970 2.498041 0.000000 20 O 3.515623 5.464843 5.096282 3.710958 0.000000 21 O 2.830983 2.484106 2.502532 2.459362 3.551250 22 P 4.348596 1.518612 1.471341 1.542601 4.314724 23 H 5.122871 9.904981 10.213436 9.355142 6.376251 24 H 4.959668 7.690909 6.611433 5.949568 2.733778 25 H 5.397646 4.352117 4.305188 2.023436 2.943568 26 H 5.190785 4.342797 3.308123 2.049066 2.826247 27 H 3.179499 3.919030 4.467118 2.619608 2.075746 28 H 2.054862 5.620895 4.955700 4.966784 3.056267 29 H 3.286174 4.211431 3.021543 3.089087 2.629126 30 H 2.465904 5.946551 6.190996 4.878445 2.059023 31 H 7.953535 12.537225 12.015508 11.360687 7.766058 32 H 7.648974 11.872360 11.112745 10.467734 6.849135 33 H 0.975770 5.917329 6.167202 5.767136 3.943442 34 H 5.152662 0.935340 2.746319 3.313446 6.140832 21 22 23 24 25 21 O 0.000000 22 P 1.546219 0.000000 23 H 7.845353 9.294165 0.000000 24 H 5.472436 6.324950 6.423538 0.000000 25 H 3.853944 3.480659 9.002943 5.201045 0.000000 26 H 3.362458 3.019994 9.109993 4.421980 1.767771 27 H 2.635944 3.222600 6.928236 4.776595 2.433774 28 H 3.140113 4.528111 5.652921 3.458106 5.360873 29 H 2.023729 2.800195 7.602577 3.742662 3.739381 30 H 3.978716 5.153682 4.589388 3.782875 4.429424 31 H 10.152752 11.481455 4.490547 6.141321 10.631996 32 H 9.480090 10.688554 5.247701 4.852222 9.638503 33 H 3.786043 5.312275 4.236942 4.991394 6.149487 34 H 2.842564 2.125451 10.179132 8.244957 5.255885 26 27 28 29 30 26 H 0.000000 27 H 3.059891 0.000000 28 H 4.567814 3.795584 0.000000 29 H 2.560968 3.080115 2.255582 0.000000 30 H 4.666329 2.429654 2.986869 3.759426 0.000000 31 H 10.309611 9.281239 7.244551 9.010819 6.965656 32 H 9.193001 8.600277 6.611535 8.095358 6.483681 33 H 5.945257 3.907716 2.251207 3.984853 2.556907 34 H 5.111058 4.646443 5.873638 4.641005 6.480237 31 32 33 34 31 H 0.000000 32 H 1.699695 0.000000 33 H 7.188245 7.034893 0.000000 34 H 12.910885 12.307391 6.091808 0.000000 Framework group C1[X(C10H12N5O6P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.262280 1.910533 0.618905 2 6 0 2.046995 -1.731873 -0.429125 3 6 0 -2.986451 -1.568879 1.082268 4 6 0 3.855478 -0.615161 -0.247650 5 6 0 5.161201 -0.081936 -0.217188 6 6 0 2.822946 0.209524 0.209561 7 6 0 -1.761527 -0.639281 0.929447 8 6 0 -0.438837 0.695268 -0.572888 9 6 0 -1.831810 0.047289 -0.455250 10 6 0 0.369830 -0.083722 0.503138 11 7 0 6.232682 -0.782691 -0.598454 12 7 0 5.326704 1.183798 0.216897 13 7 0 2.995579 1.469272 0.637310 14 7 0 3.353275 -1.821341 -0.643183 15 7 0 1.677948 -0.520901 0.101985 16 8 0 -0.454021 2.093917 -0.327753 17 8 0 -5.296171 1.236387 0.234969 18 8 0 -4.873288 -0.495708 -1.504287 19 8 0 -4.140651 -0.820376 0.861731 20 8 0 -0.448730 -1.189989 0.927452 21 8 0 -2.974713 0.824087 -0.547094 22 15 0 -4.354623 0.171726 -0.299977 23 1 0 4.442047 2.901045 0.945385 24 1 0 1.363621 -2.510345 -0.636384 25 1 0 -3.032949 -1.983908 2.091969 26 1 0 -2.939120 -2.408282 0.378459 27 1 0 -1.851775 0.112867 1.729170 28 1 0 -0.022533 0.516499 -1.571952 29 1 0 -1.872879 -0.728296 -1.233785 30 1 0 0.504692 0.581194 1.367305 31 1 0 7.110182 -0.344047 -0.640631 32 1 0 6.149495 -1.733751 -0.827085 33 1 0 0.467804 2.395818 -0.433682 34 1 0 -5.602603 1.891222 -0.358454 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8960605 0.1131082 0.1067073 358 basis functions, 688 primitive gaussians, 358 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2062.8417654878 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -1454.76271243 A.U. after 12 cycles Convg = 0.8898D-08 -V/T = 2.0071 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.066927229 RMS 0.010111870 Step number 3 out of a maximum of 204 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 --- 0.00388 0.00888 0.01214 0.01366 0.01766 Eigenvalues --- 0.01831 0.02093 0.02170 0.02227 0.02235 Eigenvalues --- 0.02259 0.02318 0.02361 0.02385 0.02397 Eigenvalues --- 0.02886 0.02903 0.02923 0.03670 0.04274 Eigenvalues --- 0.04513 0.04827 0.04996 0.05037 0.05226 Eigenvalues --- 0.05501 0.05539 0.05906 0.05938 0.06056 Eigenvalues --- 0.06465 0.07002 0.08435 0.10549 0.11347 Eigenvalues --- 0.11630 0.13590 0.14020 0.14532 0.15191 Eigenvalues --- 0.15855 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16063 0.16183 0.17323 0.18910 0.19982 Eigenvalues --- 0.20296 0.21290 0.23083 0.23592 0.23855 Eigenvalues --- 0.24769 0.24998 0.25000 0.25045 0.25716 Eigenvalues --- 0.26495 0.26850 0.27170 0.33594 0.33634 Eigenvalues --- 0.33769 0.34243 0.34336 0.34647 0.36646 Eigenvalues --- 0.38002 0.39882 0.40325 0.41592 0.43213 Eigenvalues --- 0.44104 0.44480 0.48999 0.49823 0.50108 Eigenvalues --- 0.50623 0.51073 0.51170 0.52288 0.53191 Eigenvalues --- 0.53576 0.55724 0.56372 0.61048 0.63130 Eigenvalues --- 0.64703 0.67614 0.78915 0.83046 0.94577 Eigenvalues --- 1.020201000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.735 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 3.52591 -2.52591 Cosine: 0.735 > 0.500 Length: 1.359 GDIIS step was calculated using 2 of the last 3 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.430 Iteration 1 RMS(Cart)= 0.13253429 RMS(Int)= 0.00357250 Iteration 2 RMS(Cart)= 0.00806222 RMS(Int)= 0.00064539 Iteration 3 RMS(Cart)= 0.00001276 RMS(Int)= 0.00064529 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00064529 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.55131 -0.00611 -0.00808 -0.00028 -0.00835 2.54295 R2 2.53504 -0.00675 -0.00750 0.00491 -0.00251 2.53252 R3 1.99991 0.02035 0.02135 0.00273 0.02409 2.02400 R4 2.50714 -0.01180 -0.01472 0.00054 -0.01420 2.49295 R5 2.59432 0.01236 0.01184 -0.00041 0.01144 2.60575 R6 1.99630 0.01815 0.01867 0.00121 0.01988 2.01618 R7 2.92019 -0.00389 -0.01739 -0.00730 -0.02526 2.89493 R8 2.63281 0.02507 0.02445 0.01078 0.03539 2.66820 R9 2.06483 0.00036 -0.00006 -0.00063 -0.00069 2.06415 R10 2.07197 0.00096 0.00095 -0.00037 0.00059 2.07256 R11 2.66590 0.00131 0.00124 -0.00001 0.00115 2.66705 R12 2.64242 -0.00025 0.00090 -0.00382 -0.00293 2.63949 R13 2.57968 0.01519 0.01432 0.00183 0.01612 2.59581 R14 2.52439 0.01622 0.01340 0.00027 0.01366 2.53805 R15 2.54791 -0.00541 -0.00656 0.00554 -0.00108 2.54683 R16 2.53515 -0.00679 -0.00750 0.00675 -0.00069 2.53446 R17 2.57455 0.01052 0.01320 -0.00004 0.01319 2.58773 R18 2.92371 0.00377 -0.01451 -0.00221 -0.01771 2.90600 R19 2.69027 -0.00285 -0.00718 0.00371 -0.00312 2.68715 R20 2.08164 0.00015 0.00063 -0.00099 -0.00037 2.08128 R21 2.91170 -0.00368 -0.00165 -0.00413 -0.00577 2.90594 R22 2.93887 0.00112 0.00671 0.01151 0.01807 2.95694 R23 2.68350 -0.00483 -0.00536 -0.00769 -0.01305 2.67046 R24 2.07302 0.00078 0.00140 -0.00083 0.00057 2.07359 R25 2.61717 0.02192 0.02107 0.00795 0.02890 2.64607 R26 2.07813 -0.00035 -0.00107 0.00029 -0.00078 2.07735 R27 2.71439 0.00177 0.00191 0.00262 0.00453 2.71891 R28 2.72141 -0.00405 -0.00416 -0.00584 -0.01013 2.71128 R29 2.07620 -0.00044 -0.00018 -0.00086 -0.00104 2.07516 R30 1.85559 0.02627 0.01826 0.00340 0.02166 1.87724 R31 1.85512 0.02627 0.01824 0.00324 0.02147 1.87659 R32 1.84394 -0.00258 -0.00376 0.00213 -0.00163 1.84231 R33 2.86976 0.06693 0.04106 0.01260 0.05366 2.92342 R34 1.76754 0.03494 0.02059 0.00625 0.02684 1.79438 R35 2.78043 0.01639 0.01140 -0.00535 0.00605 2.78648 R36 2.91509 0.05125 0.04043 0.00841 0.04973 2.96482 R37 2.92193 0.05584 0.04235 0.01264 0.05553 2.97746 A1 2.17911 0.01886 0.03654 -0.00682 0.02979 2.20890 A2 2.05075 -0.00982 -0.02083 0.00294 -0.01794 2.03281 A3 2.05333 -0.00904 -0.01570 0.00388 -0.01185 2.04147 A4 1.96771 0.00259 0.00698 -0.00318 0.00372 1.97144 A5 2.15985 0.00264 0.01064 0.00591 0.01646 2.17632 A6 2.15559 -0.00523 -0.01761 -0.00292 -0.02059 2.13499 A7 1.89425 0.00100 -0.01243 0.00330 -0.00930 1.88495 A8 1.93223 0.00127 0.01028 0.00389 0.01398 1.94621 A9 1.94211 -0.00083 0.00605 -0.00890 -0.00287 1.93924 A10 1.89134 -0.00344 -0.01365 -0.00105 -0.01409 1.87725 A11 1.92352 0.00125 -0.00192 0.00541 0.00309 1.92660 A12 1.87991 0.00067 0.01158 -0.00245 0.00894 1.88885 A13 2.04145 -0.00675 -0.01121 -0.00196 -0.01327 2.02818 A14 2.31955 0.00011 0.00044 0.00507 0.00553 2.32509 A15 1.92218 0.00664 0.01077 -0.00308 0.00769 1.92987 A16 2.13880 -0.00054 -0.00334 0.00038 -0.00291 2.13589 A17 2.06621 0.00030 0.00323 0.00066 0.00374 2.06995 A18 2.07817 0.00025 0.00015 -0.00104 -0.00083 2.07734 A19 2.16887 0.01408 0.02511 0.00215 0.02716 2.19602 A20 1.85310 -0.00800 -0.01119 0.00237 -0.00893 1.84417 A21 2.26110 -0.00609 -0.01401 -0.00429 -0.01844 2.24266 A22 1.89595 0.01351 0.01719 0.00031 0.01718 1.91313 A23 2.09255 -0.01227 -0.03763 -0.00657 -0.04364 2.04891 A24 1.84836 0.00182 0.02117 0.00226 0.02374 1.87210 A25 1.78472 0.00114 0.00388 0.00307 0.00666 1.79139 A26 1.92094 -0.00567 -0.01515 0.00190 -0.01392 1.90702 A27 1.91846 0.00150 0.00916 -0.00047 0.00929 1.92775 A28 1.77891 -0.00350 -0.00896 -0.00145 -0.01274 1.76617 A29 1.97291 0.00014 -0.01481 -0.00471 -0.01958 1.95333 A30 1.92206 0.00005 0.00487 0.01213 0.01767 1.93973 A31 1.96002 0.00103 -0.01212 -0.00479 -0.01745 1.94257 A32 1.92962 -0.00099 -0.00302 0.00774 0.00584 1.93546 A33 1.89840 0.00285 0.03162 -0.00766 0.02381 1.92221 A34 1.78635 0.00034 -0.00286 0.00383 -0.00038 1.78597 A35 1.92382 0.00603 0.00099 0.00610 0.00679 1.93061 A36 1.89899 -0.00178 -0.00544 0.00334 -0.00212 1.89688 A37 2.10031 -0.00665 -0.02600 -0.00125 -0.02672 2.07359 A38 1.85075 0.00033 0.02069 -0.00992 0.01139 1.86214 A39 1.89421 0.00164 0.01307 -0.00170 0.01158 1.90579 A40 2.01836 0.00028 -0.00404 0.00208 -0.00088 2.01748 A41 1.86825 0.00510 0.01283 0.00368 0.01454 1.88279 A42 1.88063 -0.00351 -0.01312 -0.00471 -0.01821 1.86242 A43 1.94564 -0.00664 -0.03364 0.01486 -0.01809 1.92755 A44 1.86719 0.00272 0.01027 -0.00640 0.00371 1.87090 A45 1.87856 0.00220 0.03116 -0.01136 0.02044 1.89900 A46 2.08830 -0.00092 -0.00310 0.00001 -0.00309 2.08521 A47 2.10216 0.00015 0.00049 -0.00085 -0.00036 2.10180 A48 2.09267 0.00077 0.00261 0.00083 0.00345 2.09611 A49 2.09950 -0.00707 -0.01635 0.00409 -0.01234 2.08716 A50 2.01088 -0.01942 -0.03738 0.00194 -0.03524 1.97564 A51 1.82956 -0.00306 -0.00673 0.00292 -0.00386 1.82569 A52 1.85203 0.00185 0.00074 0.00031 0.00099 1.85302 A53 2.24123 0.00263 0.00255 0.01108 0.01351 2.25474 A54 2.18971 -0.00448 -0.00323 -0.01094 -0.01429 2.17542 A55 1.85032 0.00377 0.01408 -0.01193 0.00214 1.85246 A56 2.06061 -0.00669 -0.03751 -0.01037 -0.04789 2.01272 A57 2.18908 -0.00587 -0.01038 -0.00397 -0.01421 2.17487 A58 1.80021 -0.00352 0.00245 0.00898 0.00973 1.80994 A59 2.08200 -0.01471 -0.03288 -0.00887 -0.04071 2.04129 A60 1.96903 0.01162 0.03597 0.00023 0.03740 2.00643 A61 1.84586 -0.01433 -0.06029 0.00352 -0.05864 1.78721 A62 1.89002 -0.00986 -0.04413 0.00311 -0.04352 1.84650 A63 1.95364 0.01079 0.03823 0.00017 0.03814 1.99178 A64 1.95537 0.00610 0.02921 -0.00744 0.02151 1.97688 A65 1.84202 -0.00705 -0.00517 0.00113 -0.00657 1.83545 D1 0.00885 0.00025 0.00419 -0.00189 0.00219 0.01104 D2 -3.13503 0.00030 0.00734 -0.00348 0.00372 -3.13131 D3 -0.00598 0.00021 0.00561 0.00416 0.00962 0.00363 D4 3.13790 0.00016 0.00248 0.00575 0.00809 -3.13720 D5 -0.01019 0.00003 0.00319 -0.01143 -0.00832 -0.01852 D6 3.14015 0.00036 0.00145 0.01264 0.01434 -3.12870 D7 0.01821 -0.00030 -0.01441 0.02810 0.01375 0.03196 D8 -3.10158 -0.00060 -0.01739 0.00597 -0.01160 -3.11318 D9 -3.13210 -0.00059 -0.01249 0.00415 -0.00809 -3.14020 D10 0.03129 -0.00088 -0.01547 -0.01798 -0.03344 -0.00215 D11 -0.95461 -0.00144 -0.01191 0.00049 -0.01115 -0.96576 D12 -2.99466 -0.00576 -0.00620 0.00055 -0.00451 -2.99917 D13 1.10827 -0.00028 -0.01012 0.00408 -0.00540 1.10286 D14 -3.02834 0.00139 0.00632 -0.00256 0.00363 -3.02471 D15 1.21479 -0.00293 0.01203 -0.00250 0.01027 1.22506 D16 -0.96546 0.00255 0.00811 0.00103 0.00937 -0.95609 D17 1.16482 0.00025 -0.01869 0.00379 -0.01520 1.14962 D18 -0.87523 -0.00407 -0.01298 0.00385 -0.00856 -0.88379 D19 -3.05549 0.00141 -0.01690 0.00738 -0.00945 -3.06494 D20 0.80475 0.00103 0.01697 -0.00025 0.01671 0.82146 D21 2.90407 0.00114 0.01394 0.00574 0.02009 2.92416 D22 -1.32606 0.00063 0.01877 0.00523 0.02430 -1.30176 D23 3.11420 0.00054 0.00996 0.00151 0.01154 3.12574 D24 -0.02533 0.00018 0.00186 0.00327 0.00524 -0.02009 D25 -0.02483 0.00037 0.01158 -0.01424 -0.00262 -0.02745 D26 3.11883 0.00000 0.00348 -0.01249 -0.00892 3.10991 D27 0.02967 0.00056 0.00857 -0.00089 0.00813 0.03780 D28 -3.12699 -0.00067 -0.01692 0.01426 -0.00271 -3.12971 D29 -3.11393 0.00069 0.00730 0.01141 0.01916 -3.09477 D30 0.01260 -0.00054 -0.01818 0.02656 0.00832 0.02091 D31 3.13747 0.00044 0.00763 0.00540 0.01332 -3.13240 D32 -0.00169 0.00029 0.00918 -0.00956 -0.00023 -0.00192 D33 3.04132 0.00148 0.01948 0.01412 0.03364 3.07496 D34 -0.11146 0.00148 0.01993 0.01281 0.03278 -0.07868 D35 -0.10235 0.00184 0.02765 0.01235 0.03996 -0.06238 D36 3.02806 0.00184 0.02810 0.01104 0.03910 3.06716 D37 0.00786 -0.00028 -0.00750 -0.00204 -0.00953 -0.00167 D38 -3.13174 -0.00063 -0.01529 -0.00035 -0.01561 3.13583 D39 -0.01406 -0.00075 -0.01222 -0.00268 -0.01502 -0.02909 D40 -3.13689 0.00072 0.01962 -0.02164 -0.00191 -3.13880 D41 -0.01786 0.00058 0.01930 -0.03186 -0.01260 -0.03046 D42 3.10276 0.00097 0.02227 -0.01022 0.01171 3.11447 D43 3.10758 -0.00050 -0.00828 -0.01554 -0.02329 3.08429 D44 -0.05498 -0.00011 -0.00531 0.00610 0.00102 -0.05396 D45 -2.95055 0.00505 -0.00235 0.00855 0.00589 -2.94466 D46 1.07804 0.00940 0.03073 0.00401 0.03461 1.11265 D47 -0.99713 0.00492 0.01752 0.00043 0.01769 -0.97944 D48 -0.72185 -0.00155 -0.03528 0.00277 -0.03270 -0.75455 D49 -2.97643 0.00279 -0.00221 -0.00178 -0.00398 -2.98041 D50 1.23158 -0.00169 -0.01542 -0.00535 -0.02090 1.21068 D51 1.31628 -0.00166 -0.02920 0.00463 -0.02462 1.29167 D52 -0.93831 0.00268 0.00388 0.00008 0.00410 -0.93420 D53 -3.01348 -0.00180 -0.00933 -0.00349 -0.01282 -3.02630 D54 2.94806 0.01040 -0.00703 -0.02003 -0.02817 2.91989 D55 0.85139 -0.00081 -0.01031 -0.01901 -0.03013 0.82125 D56 -1.18853 0.00446 0.00114 -0.02257 -0.02162 -1.21015 D57 0.31303 -0.00013 0.05806 0.01448 0.07196 0.38499 D58 2.45217 0.00390 0.03991 0.02495 0.06400 2.51616 D59 -1.67616 0.00158 0.05765 0.01286 0.07024 -1.60592 D60 -1.79442 0.00074 0.08609 0.02346 0.10933 -1.68509 D61 0.34471 0.00477 0.06795 0.03393 0.10137 0.44609 D62 2.49958 0.00245 0.08569 0.02184 0.10762 2.60719 D63 2.36142 -0.00306 0.05202 0.02779 0.07946 2.44088 D64 -1.78263 0.00096 0.03387 0.03826 0.07150 -1.71113 D65 0.37223 -0.00136 0.05161 0.02617 0.07774 0.44998 D66 2.36186 -0.00404 -0.10387 -0.00215 -0.10600 2.25586 D67 0.18220 0.00043 -0.06689 -0.02613 -0.09316 0.08904 D68 -1.83400 -0.00295 -0.10299 -0.01248 -0.11502 -1.94902 D69 -1.80492 -0.00549 -0.13349 -0.01102 -0.14459 -1.94951 D70 2.29860 -0.00102 -0.09651 -0.03500 -0.13174 2.16686 D71 0.28241 -0.00440 -0.13261 -0.02135 -0.15361 0.12880 D72 0.31892 -0.00182 -0.10340 -0.01867 -0.12206 0.19686 D73 -1.86074 0.00265 -0.06642 -0.04265 -0.10921 -1.96996 D74 2.40625 -0.00073 -0.10252 -0.02900 -0.13108 2.27517 D75 -3.13531 -0.00323 -0.05424 -0.02005 -0.07491 3.07297 D76 1.14683 0.00043 -0.02469 -0.01202 -0.03605 1.11077 D77 -0.99473 -0.00101 -0.03514 -0.01325 -0.04844 -1.04317 D78 -0.97555 -0.00502 -0.02896 -0.00193 -0.03094 -1.00649 D79 -3.04673 -0.00579 -0.00614 -0.01158 -0.01672 -3.06344 D80 1.10254 -0.00264 -0.02711 0.00469 -0.02230 1.08024 D81 -1.63462 -0.00239 -0.02668 -0.06162 -0.08806 -1.72268 D82 1.53269 -0.00284 -0.03027 -0.08793 -0.11791 1.41477 D83 0.50452 -0.00073 -0.04064 -0.04283 -0.08390 0.42061 D84 -2.61136 -0.00118 -0.04423 -0.06914 -0.11376 -2.72512 D85 2.55390 -0.00008 -0.01493 -0.05224 -0.06703 2.48686 D86 -0.56198 -0.00052 -0.01851 -0.07855 -0.09689 -0.65887 D87 -0.65397 -0.00062 0.05094 0.02922 0.08115 -0.57281 D88 -2.87708 -0.00013 0.07003 0.01368 0.08421 -2.79287 D89 1.36361 -0.00106 0.05683 0.02001 0.07771 1.44132 D90 -0.90930 0.00233 0.00823 0.01635 0.02444 -0.88486 D91 -3.05035 -0.00835 -0.02126 0.01360 -0.00436 -3.05471 D92 1.26524 0.01093 0.03888 0.00923 0.04495 1.31019 D93 -2.61271 0.01074 0.04061 -0.00712 0.03159 -2.58113 D94 1.51965 -0.00054 0.01206 -0.00985 0.00286 1.52252 D95 -0.61185 -0.00969 -0.04117 -0.00157 -0.04266 -0.65451 D96 2.64477 -0.01534 -0.05549 0.00701 -0.04755 2.59722 D97 -1.45577 -0.00344 -0.02071 0.00445 -0.01714 -1.47290 D98 0.67462 0.00873 0.03850 0.00107 0.03884 0.71346 Item Value Threshold Converged? Maximum Force 0.066927 0.002500 NO RMS Force 0.010112 0.001667 NO Maximum Displacement 0.720727 0.010000 NO RMS Displacement 0.134266 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.374890 0.000000 3 C 8.021821 5.131474 0.000000 4 C 2.688581 2.130974 6.948412 0.000000 5 C 2.327666 3.529431 8.310654 1.411343 0.000000 6 C 2.238450 2.197335 6.090973 1.396759 2.384089 7 C 6.546642 4.151937 1.531933 5.721713 7.028304 8 C 4.859627 3.536432 3.775893 4.472817 5.603263 9 C 6.345059 4.226541 2.508627 5.647401 6.899774 10 C 4.342510 2.545314 3.684632 3.601190 4.835395 11 N 3.548624 4.298006 9.322967 2.413681 1.343079 12 N 1.345674 4.435632 8.756026 2.372604 1.347725 13 N 1.340154 3.511449 6.696125 2.437727 2.811018 14 N 4.038010 1.319211 6.447952 1.373642 2.556147 15 N 3.565445 1.378906 4.801502 2.204289 3.520177 16 O 4.777300 4.672176 4.587153 5.158548 6.069879 17 O 9.582168 7.893011 3.730199 9.308878 10.510327 18 O 9.554729 7.018517 3.442713 8.690023 9.972478 19 O 8.836294 6.295229 1.411950 8.017996 9.346149 20 O 5.645083 2.868597 2.524557 4.492943 5.833047 21 O 7.321163 5.614501 2.933326 6.928822 8.116097 22 P 8.787606 6.605322 2.640379 8.172339 9.437819 23 H 1.071057 5.392412 8.671476 3.759295 3.276082 24 H 5.425011 1.066918 4.583660 3.167684 4.543209 25 H 8.437129 5.565728 1.092299 7.360415 8.707684 26 H 8.283048 4.906585 1.096752 6.889420 8.289276 27 H 6.553983 4.829454 2.135704 6.133820 7.346541 28 H 4.718292 3.370160 4.517807 4.168528 5.241858 29 H 6.722340 4.019843 2.696540 5.644060 6.943253 30 H 4.067130 3.311042 4.148935 3.912618 4.969098 31 H 3.845653 5.268757 10.249392 3.304763 2.025736 32 H 4.356239 4.122082 9.239608 2.624489 2.034903 33 H 3.904104 4.570459 5.380898 4.647211 5.393220 34 H 9.887358 8.422366 4.577928 9.742848 10.895226 6 7 8 9 10 6 C 0.000000 7 C 4.720945 0.000000 8 C 3.337205 2.395687 0.000000 9 C 4.634129 1.537790 1.537755 0.000000 10 C 2.487015 2.246555 1.564746 2.397370 0.000000 11 N 3.639734 8.131555 6.792820 8.015503 6.006513 12 N 2.674307 7.354585 5.738498 7.171994 5.108695 13 N 1.341177 5.211520 3.586285 5.044274 3.025624 14 N 2.277344 5.444151 4.578210 5.449144 3.644386 15 N 1.369370 3.521127 2.542359 3.551152 1.438787 16 O 3.854768 3.186569 1.413144 2.446214 2.460069 17 O 8.174936 4.030042 4.940558 3.725201 5.830323 18 O 7.832757 3.987516 4.710630 3.295796 5.649120 19 O 7.053489 2.382689 4.250276 2.803788 4.587619 20 O 3.638126 1.421978 2.425936 2.311653 1.434745 21 O 5.837936 2.416986 2.529928 1.400242 3.639623 22 P 7.159419 2.989312 3.964226 2.538408 4.816363 23 H 3.213470 7.160134 5.414480 6.923251 5.044824 24 H 3.216612 3.887894 3.771566 4.065939 2.866500 25 H 6.528956 2.183349 4.572820 3.471445 4.189593 26 H 6.212922 2.181731 4.081173 2.811103 3.985071 27 H 4.986251 1.101364 2.729072 2.166882 2.569213 28 H 3.235008 3.281896 1.097297 2.187638 2.208432 29 H 4.850979 2.157835 2.131721 1.099287 2.869194 30 H 2.638503 2.671368 2.154612 3.049845 1.098125 31 H 4.409525 9.016533 7.577641 8.864060 6.847962 32 H 3.994976 8.165547 7.009190 8.100300 6.163487 33 H 3.326735 3.906140 1.926989 3.267580 2.619933 34 H 8.597383 4.752480 5.293470 4.197414 6.362878 11 12 13 14 15 11 N 0.000000 12 N 2.318749 0.000000 13 N 4.153224 2.399027 0.000000 14 N 3.074212 3.708474 3.567866 0.000000 15 N 4.617682 4.023689 2.441361 2.249577 0.000000 16 O 7.353025 5.886237 3.586608 5.571491 3.459557 17 O 11.685918 10.603768 8.296137 9.150747 7.171253 18 O 10.976129 10.335362 8.289096 8.241675 6.687768 19 O 10.417408 9.681441 7.497737 7.611690 5.833421 20 O 6.873417 6.292021 4.362574 4.143328 2.360182 21 O 9.271135 8.260166 6.044172 6.812931 4.868192 22 P 10.540720 9.683485 7.483122 7.873084 6.048746 23 H 4.377715 2.059837 2.060349 5.107943 4.472255 24 H 5.190454 5.497508 4.492398 2.116810 2.147808 25 H 9.698869 9.158410 7.130442 6.849432 5.265495 26 H 9.194208 8.881560 6.992149 6.199287 4.860462 27 H 8.528439 7.499102 5.227439 6.057846 3.967859 28 H 6.350884 5.449572 3.586729 4.249424 2.601859 29 H 7.940143 7.385711 5.476107 5.226952 3.687664 30 H 6.217973 5.006963 2.761157 4.234475 2.051859 31 H 0.993393 2.506212 4.699083 4.062667 5.496549 32 H 0.993049 3.222404 4.756194 2.811056 4.730261 33 H 6.699908 5.065903 2.807004 5.276221 3.284086 34 H 12.078742 10.931533 8.643015 9.641516 7.668410 16 17 18 19 20 16 O 0.000000 17 O 4.901145 0.000000 18 O 5.283724 2.548079 0.000000 19 O 4.786793 2.428394 2.554719 0.000000 20 O 3.458232 5.436692 5.119323 3.692034 0.000000 21 O 2.798104 2.490547 2.548001 2.497454 3.566134 22 P 4.335061 1.547007 1.474544 1.568916 4.314457 23 H 5.059356 9.921309 10.101736 9.385025 6.389334 24 H 5.062140 7.598969 6.514757 5.803191 2.672514 25 H 5.294573 4.334374 4.366619 2.029103 2.906553 26 H 5.124558 4.354331 3.372572 2.067690 2.768550 27 H 3.028254 3.877796 4.504373 2.627316 2.080741 28 H 2.066056 5.602310 4.978667 4.988461 3.121963 29 H 3.297357 4.219953 3.048798 3.093634 2.614572 30 H 2.413184 6.033831 6.285576 4.963938 2.068839 31 H 8.024814 12.501735 11.848279 11.317325 7.783314 32 H 7.733741 11.812095 10.934820 10.393076 6.858125 33 H 0.974907 5.864927 6.206136 5.702372 3.877121 34 H 5.125875 0.949546 2.775366 3.308984 6.122737 21 22 23 24 25 21 O 0.000000 22 P 1.575607 0.000000 23 H 7.760687 9.266106 0.000000 24 H 5.452070 6.222438 6.427714 0.000000 25 H 3.887028 3.508375 9.079578 5.006507 0.000000 26 H 3.399505 3.037854 9.024696 4.180879 1.773486 27 H 2.628820 3.241549 7.034892 4.726946 2.451615 28 H 3.115587 4.524713 5.330563 3.663129 5.392235 29 H 2.044803 2.794019 7.403603 3.672866 3.735445 30 H 4.057072 5.256756 4.614917 3.763382 4.477286 31 H 10.080624 11.397378 4.489324 6.177602 10.626745 32 H 9.409160 10.584017 5.259815 4.873811 9.595234 33 H 3.756616 5.301130 4.116302 5.150551 6.030828 34 H 2.835262 2.133391 10.170948 8.176881 5.249917 26 27 28 29 30 26 H 0.000000 27 H 3.062425 0.000000 28 H 4.600547 3.780142 0.000000 29 H 2.546914 3.064925 2.296609 0.000000 30 H 4.667455 2.527845 2.952050 3.760345 0.000000 31 H 10.150823 9.362440 7.117849 8.823275 6.982545 32 H 9.007496 8.661753 6.548885 7.913424 6.497031 33 H 5.876817 3.741501 2.284313 4.008662 2.416216 34 H 5.127840 4.611633 5.844541 4.649731 6.572755 31 32 33 34 31 H 0.000000 32 H 1.721162 0.000000 33 H 7.301016 7.175016 0.000000 34 H 12.863376 12.241057 6.063849 0.000000 Framework group C1[X(C10H12N5O6P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.244733 1.914566 -0.451245 2 6 0 -2.007664 -1.771986 0.286674 3 6 0 2.946419 -1.591415 -1.038651 4 6 0 -3.817228 -0.647434 0.242920 5 6 0 -5.118258 -0.104479 0.309306 6 6 0 -2.814533 0.208359 -0.218773 7 6 0 1.774379 -0.607352 -0.969653 8 6 0 0.409661 0.806763 0.400435 9 6 0 1.777830 0.104798 0.393295 10 6 0 -0.377978 -0.052307 -0.643621 11 7 0 -6.177239 -0.822469 0.717855 12 7 0 -5.299033 1.182790 -0.046530 13 7 0 -2.976441 1.495376 -0.559546 14 7 0 -3.294834 -1.878900 0.555154 15 7 0 -1.663083 -0.532764 -0.210292 16 8 0 0.506288 2.154830 -0.012304 17 8 0 5.304000 1.165771 -0.170250 18 8 0 4.751728 -0.496279 1.680505 19 8 0 4.133375 -0.875849 -0.769016 20 8 0 0.461016 -1.148535 -1.034604 21 8 0 2.934586 0.879757 0.541720 22 15 0 4.315958 0.131804 0.419594 23 1 0 -4.443374 2.933997 -0.712901 24 1 0 -1.295339 -2.557411 0.405056 25 1 0 3.044253 -2.028517 -2.034887 26 1 0 2.819997 -2.407520 -0.316947 27 1 0 1.924251 0.135970 -1.768410 28 1 0 -0.060317 0.747539 1.390220 29 1 0 1.747226 -0.654640 1.187493 30 1 0 -0.549519 0.591118 -1.516809 31 1 0 -7.063413 -0.381595 0.802444 32 1 0 -6.080068 -1.788911 0.924480 33 1 0 -0.406435 2.496482 -0.037885 34 1 0 5.602473 1.833565 0.435227 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8668383 0.1148633 0.1080690 358 basis functions, 688 primitive gaussians, 358 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2062.5416366674 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -1454.78656011 A.U. after 16 cycles Convg = 0.5763D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.042013111 RMS 0.005938390 Step number 4 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 6.00D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00391 0.00867 0.01155 0.01373 0.01744 Eigenvalues --- 0.01832 0.02092 0.02172 0.02227 0.02235 Eigenvalues --- 0.02261 0.02318 0.02365 0.02386 0.02406 Eigenvalues --- 0.02880 0.02903 0.02955 0.03714 0.04295 Eigenvalues --- 0.04584 0.04876 0.05007 0.05059 0.05281 Eigenvalues --- 0.05469 0.05596 0.05854 0.05991 0.06154 Eigenvalues --- 0.06516 0.07098 0.08361 0.10614 0.11033 Eigenvalues --- 0.11615 0.13894 0.13956 0.14399 0.15090 Eigenvalues --- 0.15734 0.15998 0.16000 0.16001 0.16001 Eigenvalues --- 0.16052 0.16307 0.17656 0.18810 0.19825 Eigenvalues --- 0.20036 0.21167 0.23006 0.23594 0.23770 Eigenvalues --- 0.24595 0.24998 0.24999 0.25071 0.26081 Eigenvalues --- 0.26502 0.26978 0.27091 0.33595 0.33636 Eigenvalues --- 0.33769 0.34243 0.34336 0.34647 0.36665 Eigenvalues --- 0.38075 0.39876 0.40327 0.41696 0.43219 Eigenvalues --- 0.44102 0.44600 0.48977 0.49689 0.50228 Eigenvalues --- 0.50351 0.51063 0.51186 0.52182 0.53186 Eigenvalues --- 0.53670 0.55753 0.56526 0.61047 0.63093 Eigenvalues --- 0.64285 0.66618 0.79091 0.83034 0.94366 Eigenvalues --- 1.024311000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.650 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.38162 -1.38162 Cosine: 0.650 > 0.500 Length: 1.538 GDIIS step was calculated using 2 of the last 4 vectors. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.881 Iteration 1 RMS(Cart)= 0.21030618 RMS(Int)= 0.00893487 Iteration 2 RMS(Cart)= 0.03460818 RMS(Int)= 0.00093725 Iteration 3 RMS(Cart)= 0.00038642 RMS(Int)= 0.00092567 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00092567 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.54295 -0.00330 -0.01017 -0.00004 -0.01022 2.53274 R2 2.53252 -0.00312 -0.00306 0.00224 -0.00073 2.53180 R3 2.02400 0.01108 0.02933 -0.00019 0.02914 2.05315 R4 2.49295 -0.00547 -0.01729 0.00354 -0.01376 2.47919 R5 2.60575 0.00642 0.01393 -0.00117 0.01275 2.61851 R6 2.01618 0.00979 0.02421 -0.00069 0.02352 2.03970 R7 2.89493 -0.00136 -0.03075 0.00449 -0.02691 2.86802 R8 2.66820 0.01468 0.04309 0.00443 0.04775 2.71594 R9 2.06415 0.00013 -0.00083 -0.00048 -0.00131 2.06283 R10 2.07256 0.00051 0.00072 -0.00011 0.00060 2.07316 R11 2.66705 0.00080 0.00140 0.00032 0.00162 2.66867 R12 2.63949 -0.00001 -0.00357 0.00035 -0.00319 2.63630 R13 2.59581 0.00831 0.01963 0.00050 0.02013 2.61594 R14 2.53805 0.00813 0.01664 -0.00215 0.01449 2.55254 R15 2.54683 -0.00265 -0.00132 0.00119 -0.00023 2.54660 R16 2.53446 -0.00305 -0.00084 0.00258 0.00185 2.53630 R17 2.58773 0.00460 0.01606 -0.00423 0.01184 2.59957 R18 2.90600 0.00236 -0.02156 0.00106 -0.02182 2.88418 R19 2.68715 -0.00108 -0.00380 0.00368 0.00065 2.68780 R20 2.08128 -0.00005 -0.00045 -0.00080 -0.00125 2.08003 R21 2.90594 -0.00242 -0.00702 -0.00335 -0.01040 2.89554 R22 2.95694 0.00115 0.02200 0.00321 0.02470 2.98165 R23 2.67046 -0.00191 -0.01589 0.00352 -0.01237 2.65809 R24 2.07359 0.00032 0.00070 -0.00065 0.00004 2.07363 R25 2.64607 0.01263 0.03519 0.00279 0.03779 2.68387 R26 2.07735 0.00006 -0.00095 0.00152 0.00058 2.07793 R27 2.71891 0.00097 0.00551 0.00006 0.00557 2.72449 R28 2.71128 -0.00333 -0.01234 -0.00627 -0.01881 2.69246 R29 2.07516 -0.00006 -0.00127 0.00115 -0.00012 2.07504 R30 1.87724 0.01438 0.02637 0.00006 0.02643 1.90368 R31 1.87659 0.01436 0.02615 0.00003 0.02617 1.90276 R32 1.84231 -0.00051 -0.00199 0.00361 0.00162 1.84393 R33 2.92342 0.04201 0.06534 0.01301 0.07835 3.00177 R34 1.79438 0.02013 0.03269 0.00314 0.03583 1.83021 R35 2.78648 0.00726 0.00737 -0.00312 0.00425 2.79073 R36 2.96482 0.03071 0.06055 0.00827 0.07007 3.03489 R37 2.97746 0.03528 0.06762 0.01348 0.08170 3.05917 A1 2.20890 0.01027 0.03628 -0.00109 0.03523 2.24413 A2 2.03281 -0.00519 -0.02184 0.00245 -0.01948 2.01333 A3 2.04147 -0.00508 -0.01443 -0.00135 -0.01587 2.02560 A4 1.97144 0.00147 0.00453 0.00171 0.00599 1.97742 A5 2.17632 0.00141 0.02005 0.00000 0.01993 2.19624 A6 2.13499 -0.00288 -0.02508 -0.00029 -0.02550 2.10949 A7 1.88495 0.00111 -0.01133 0.00004 -0.01162 1.87333 A8 1.94621 0.00092 0.01703 0.00639 0.02321 1.96942 A9 1.93924 -0.00047 -0.00350 0.00342 -0.00013 1.93911 A10 1.87725 -0.00235 -0.01716 -0.00702 -0.02307 1.85418 A11 1.92660 0.00033 0.00376 -0.00586 -0.00281 1.92380 A12 1.88885 0.00039 0.01089 0.00253 0.01308 1.90193 A13 2.02818 -0.00368 -0.01616 0.00001 -0.01624 2.01194 A14 2.32509 0.00016 0.00674 0.00089 0.00766 2.33274 A15 1.92987 0.00353 0.00937 -0.00083 0.00849 1.93837 A16 2.13589 0.00014 -0.00355 0.00350 0.00005 2.13594 A17 2.06995 0.00005 0.00455 -0.00066 0.00367 2.07362 A18 2.07734 -0.00020 -0.00101 -0.00281 -0.00372 2.07362 A19 2.19602 0.00780 0.03307 0.00085 0.03374 2.22977 A20 1.84417 -0.00392 -0.01088 0.00330 -0.00793 1.83624 A21 2.24266 -0.00390 -0.02246 -0.00478 -0.02745 2.21520 A22 1.91313 0.00786 0.02092 0.00048 0.02068 1.93381 A23 2.04891 -0.00684 -0.05314 -0.00464 -0.05684 1.99206 A24 1.87210 0.00110 0.02891 0.00783 0.03708 1.90918 A25 1.79139 0.00018 0.00811 -0.00692 0.00048 1.79187 A26 1.90702 -0.00302 -0.01695 0.00790 -0.01043 1.89660 A27 1.92775 0.00084 0.01131 -0.00423 0.00824 1.93599 A28 1.76617 -0.00219 -0.01551 -0.00308 -0.02254 1.74364 A29 1.95333 0.00046 -0.02384 0.01226 -0.01179 1.94154 A30 1.93973 -0.00001 0.02152 -0.00568 0.01705 1.95678 A31 1.94257 0.00064 -0.02125 0.00411 -0.01785 1.92472 A32 1.93546 -0.00057 0.00711 -0.00501 0.00416 1.93962 A33 1.92221 0.00138 0.02899 -0.00261 0.02595 1.94816 A34 1.78597 0.00043 -0.00046 0.00510 0.00248 1.78845 A35 1.93061 0.00344 0.00827 -0.00019 0.00796 1.93857 A36 1.89688 -0.00113 -0.00258 -0.00130 -0.00401 1.89287 A37 2.07359 -0.00395 -0.03254 -0.00129 -0.03288 2.04071 A38 1.86214 0.00027 0.01387 0.00189 0.01676 1.87889 A39 1.90579 0.00091 0.01410 -0.00378 0.01049 1.91628 A40 2.01748 -0.00074 -0.00107 -0.01175 -0.01084 2.00664 A41 1.88279 0.00298 0.01771 -0.00047 0.01385 1.89664 A42 1.86242 -0.00168 -0.02217 0.00522 -0.01729 1.84514 A43 1.92755 -0.00316 -0.02202 0.00692 -0.01391 1.91364 A44 1.87090 0.00163 0.00451 0.00013 0.00394 1.87484 A45 1.89900 0.00111 0.02489 0.00040 0.02637 1.92537 A46 2.08521 -0.00049 -0.00377 0.00023 -0.00354 2.08167 A47 2.10180 0.00006 -0.00044 -0.00030 -0.00074 2.10106 A48 2.09611 0.00043 0.00420 0.00008 0.00428 2.10039 A49 2.08716 -0.00367 -0.01502 0.00181 -0.01338 2.07378 A50 1.97564 -0.01077 -0.04291 -0.00070 -0.04327 1.93237 A51 1.82569 -0.00213 -0.00470 -0.00177 -0.00660 1.81909 A52 1.85302 0.00108 0.00121 -0.00035 0.00059 1.85361 A53 2.25474 0.00416 0.01645 0.02322 0.03946 2.29420 A54 2.17542 -0.00525 -0.01740 -0.02285 -0.04040 2.13502 A55 1.85246 0.00203 0.00261 -0.00058 0.00203 1.85449 A56 2.01272 -0.00404 -0.05831 -0.00691 -0.06521 1.94751 A57 2.17487 -0.00418 -0.01731 -0.01077 -0.02874 2.14613 A58 1.80994 -0.00172 0.01184 0.00276 0.01154 1.82147 A59 2.04129 -0.00852 -0.04957 -0.00873 -0.05746 1.98383 A60 2.00643 0.00575 0.04554 -0.00951 0.03724 2.04367 A61 1.78721 -0.00764 -0.07141 0.00732 -0.06574 1.72148 A62 1.84650 -0.00519 -0.05300 0.00692 -0.04850 1.79800 A63 1.99178 0.00596 0.04644 -0.00162 0.04442 2.03620 A64 1.97688 0.00297 0.02619 -0.00630 0.01954 1.99643 A65 1.83545 -0.00407 -0.00800 0.00597 -0.00505 1.83040 D1 0.01104 0.00006 0.00267 -0.00476 -0.00224 0.00880 D2 -3.13131 0.00026 0.00453 0.01160 0.01592 -3.11540 D3 0.00363 0.00011 0.01171 0.00139 0.01288 0.01652 D4 -3.13720 -0.00010 0.00985 -0.01503 -0.00538 3.14061 D5 -0.01852 0.00037 -0.01014 0.03123 0.02086 0.00235 D6 -3.12870 0.00003 0.01746 -0.01921 -0.00215 -3.13085 D7 0.03196 -0.00076 0.01674 -0.05607 -0.03927 -0.00732 D8 -3.11318 -0.00092 -0.01413 -0.04979 -0.06468 3.10532 D9 -3.14020 -0.00034 -0.00985 -0.00699 -0.01664 3.12635 D10 -0.00215 -0.00051 -0.04072 -0.00071 -0.04205 -0.04420 D11 -0.96576 -0.00125 -0.01358 -0.01009 -0.02324 -0.98901 D12 -2.99917 -0.00295 -0.00549 0.00161 -0.00207 -3.00124 D13 1.10286 0.00007 -0.00658 0.00411 -0.00135 1.10152 D14 -3.02471 0.00039 0.00441 -0.00524 -0.00104 -3.02575 D15 1.22506 -0.00130 0.01251 0.00646 0.02013 1.24519 D16 -0.95609 0.00171 0.01141 0.00896 0.02085 -0.93523 D17 1.14962 -0.00042 -0.01851 -0.01521 -0.03422 1.11540 D18 -0.88379 -0.00211 -0.01042 -0.00350 -0.01305 -0.89684 D19 -3.06494 0.00090 -0.01151 -0.00101 -0.01233 -3.07726 D20 0.82146 0.00054 0.02035 0.00732 0.02762 0.84908 D21 2.92416 0.00094 0.02446 0.01100 0.03603 2.96019 D22 -1.30176 0.00021 0.02959 0.00667 0.03677 -1.26499 D23 3.12574 0.00024 0.01405 -0.00594 0.00808 3.13381 D24 -0.02009 0.00016 0.00639 0.00349 0.00986 -0.01023 D25 -0.02745 0.00025 -0.00319 0.00319 -0.00003 -0.02748 D26 3.10991 0.00017 -0.01086 0.01262 0.00176 3.11167 D27 0.03780 0.00030 0.00990 -0.00730 0.00332 0.04112 D28 -3.12971 -0.00071 -0.00330 -0.03165 -0.03507 3.11841 D29 -3.09477 0.00030 0.02333 -0.01442 0.00957 -3.08520 D30 0.02091 -0.00071 0.01013 -0.03877 -0.02882 -0.00791 D31 -3.13240 0.00023 0.01621 -0.00332 0.01345 -3.11895 D32 -0.00192 0.00021 -0.00028 0.00544 0.00547 0.00355 D33 3.07496 0.00104 0.04096 0.01654 0.05752 3.13248 D34 -0.07868 0.00104 0.03991 0.01694 0.05687 -0.02181 D35 -0.06238 0.00112 0.04866 0.00706 0.05571 -0.00667 D36 3.06716 0.00112 0.04761 0.00747 0.05507 3.12223 D37 -0.00167 -0.00014 -0.01161 0.00190 -0.00982 -0.01149 D38 3.13583 -0.00021 -0.01901 0.01102 -0.00809 3.12775 D39 -0.02909 -0.00037 -0.01829 0.00487 -0.01357 -0.04266 D40 -3.13880 0.00081 -0.00233 0.03468 0.03220 -3.10661 D41 -0.03046 0.00093 -0.01534 0.05468 0.03925 0.00879 D42 3.11447 0.00106 0.01426 0.04864 0.06160 -3.10711 D43 3.08429 0.00012 -0.02836 0.02957 0.00250 3.08679 D44 -0.05396 0.00025 0.00124 0.02353 0.02485 -0.02911 D45 -2.94466 0.00296 0.00717 0.00981 0.01658 -2.92809 D46 1.11265 0.00552 0.04215 0.00820 0.05023 1.16288 D47 -0.97944 0.00303 0.02154 0.01377 0.03499 -0.94446 D48 -0.75455 -0.00088 -0.03982 0.00042 -0.03977 -0.79431 D49 -2.98041 0.00167 -0.00485 -0.00119 -0.00612 -2.98653 D50 1.21068 -0.00082 -0.02545 0.00438 -0.02136 1.18932 D51 1.29167 -0.00114 -0.02998 -0.00453 -0.03461 1.25706 D52 -0.93420 0.00141 0.00500 -0.00613 -0.00096 -0.93516 D53 -3.02630 -0.00107 -0.01561 -0.00057 -0.01620 -3.04249 D54 2.91989 0.00577 -0.03430 -0.00471 -0.04093 2.87896 D55 0.82125 -0.00042 -0.03669 0.00235 -0.03614 0.78511 D56 -1.21015 0.00261 -0.02633 -0.00126 -0.02795 -1.23811 D57 0.38499 0.00002 0.08762 -0.00089 0.08573 0.47072 D58 2.51616 0.00242 0.07793 0.00210 0.07843 2.59459 D59 -1.60592 0.00099 0.08553 -0.00233 0.08275 -1.52316 D60 -1.68509 0.00030 0.13313 -0.00940 0.12346 -1.56163 D61 0.44609 0.00270 0.12344 -0.00641 0.11616 0.56224 D62 2.60719 0.00127 0.13104 -0.01084 0.12048 2.72767 D63 2.44088 -0.00183 0.09676 -0.01077 0.08538 2.52626 D64 -1.71113 0.00057 0.08707 -0.00778 0.07807 -1.63305 D65 0.44998 -0.00085 0.09467 -0.01221 0.08240 0.53238 D66 2.25586 -0.00220 -0.12908 0.00490 -0.12408 2.13178 D67 0.08904 0.00012 -0.11343 0.00454 -0.10898 -0.01994 D68 -1.94902 -0.00179 -0.14006 0.00164 -0.13760 -2.08661 D69 -1.94951 -0.00259 -0.17607 0.01925 -0.15694 -2.10645 D70 2.16686 -0.00027 -0.16042 0.01889 -0.14184 2.02502 D71 0.12880 -0.00219 -0.18705 0.01598 -0.17045 -0.04165 D72 0.19686 -0.00077 -0.14863 0.01524 -0.13335 0.06352 D73 -1.96996 0.00155 -0.13299 0.01488 -0.11824 -2.08820 D74 2.27517 -0.00037 -0.15961 0.01197 -0.14686 2.12831 D75 3.07297 -0.00166 -0.09121 0.02652 -0.06602 3.00695 D76 1.11077 0.00037 -0.04390 0.02064 -0.02189 1.08888 D77 -1.04317 -0.00033 -0.05899 0.02604 -0.03298 -1.07616 D78 -1.00649 -0.00264 -0.03768 -0.00242 -0.04001 -1.04651 D79 -3.06344 -0.00322 -0.02036 -0.00821 -0.02648 -3.08993 D80 1.08024 -0.00136 -0.02715 -0.00651 -0.03328 1.04696 D81 -1.72268 -0.00199 -0.10723 -0.10544 -0.21195 -1.93463 D82 1.41477 -0.00217 -0.14358 -0.09803 -0.24072 1.17405 D83 0.42061 -0.00112 -0.10217 -0.10930 -0.21262 0.20800 D84 -2.72512 -0.00130 -0.13852 -0.10189 -0.24139 -2.96651 D85 2.48686 -0.00057 -0.08163 -0.10491 -0.18636 2.30050 D86 -0.65887 -0.00075 -0.11798 -0.09750 -0.21513 -0.87400 D87 -0.57281 -0.00040 0.09882 -0.00632 0.09417 -0.47864 D88 -2.79287 0.00060 0.10254 0.00417 0.10770 -2.68517 D89 1.44132 -0.00022 0.09462 -0.00022 0.09535 1.53667 D90 -0.88486 0.00208 0.02977 0.02685 0.05655 -0.82831 D91 -3.05471 -0.00327 -0.00531 0.02920 0.02756 -3.02715 D92 1.31019 0.00583 0.05473 0.01756 0.06869 1.37888 D93 -2.58113 0.00471 0.03847 -0.02046 0.01584 -2.56528 D94 1.52252 -0.00054 0.00349 -0.01285 -0.00863 1.51388 D95 -0.65451 -0.00514 -0.05195 -0.00820 -0.06028 -0.71479 D96 2.59722 -0.00731 -0.05790 0.01881 -0.03820 2.55902 D97 -1.47290 -0.00183 -0.02087 0.00756 -0.01419 -1.48710 D98 0.71346 0.00466 0.04729 0.00581 0.05211 0.76556 Item Value Threshold Converged? Maximum Force 0.042013 0.002500 NO RMS Force 0.005938 0.001667 NO Maximum Displacement 1.112538 0.010000 NO RMS Displacement 0.237098 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.355631 0.000000 3 C 7.881807 5.016038 0.000000 4 C 2.674988 2.128390 6.823219 0.000000 5 C 2.313789 3.528454 8.179148 1.412199 0.000000 6 C 2.206480 2.208230 5.988000 1.395072 2.371268 7 C 6.455826 4.147125 1.517692 5.683870 6.977077 8 C 4.529485 3.651429 3.760474 4.370293 5.418156 9 C 6.019200 4.232793 2.505565 5.473979 6.657881 10 C 4.271097 2.577482 3.641170 3.589954 4.809512 11 N 3.543016 4.305844 9.198654 2.421141 1.350745 12 N 1.340267 4.434651 8.624073 2.375822 1.347601 13 N 1.339770 3.517189 6.567345 2.457754 2.828504 14 N 4.033657 1.311929 6.318400 1.384294 2.570921 15 N 3.537952 1.385654 4.695767 2.201252 3.513803 16 O 4.601351 4.797930 4.501421 5.167966 6.019077 17 O 9.371117 7.880589 3.740909 9.187786 10.330060 18 O 9.110203 6.947235 3.510249 8.395480 9.569826 19 O 8.684322 6.230951 1.437216 7.904001 9.205880 20 O 5.623632 2.864584 2.468160 4.504407 5.849715 21 O 6.981659 5.643193 2.985335 6.764932 7.864974 22 P 8.490821 6.559685 2.675183 7.980991 9.175173 23 H 1.086479 5.389421 8.545456 3.760815 3.271598 24 H 5.412525 1.079364 4.446057 3.182970 4.562923 25 H 8.433981 5.458241 1.091604 7.321623 8.694017 26 H 8.026798 4.728608 1.097071 6.663777 8.043046 27 H 6.581196 4.855087 2.150361 6.178577 7.395435 28 H 4.140442 3.558443 4.538302 3.973059 4.901970 29 H 6.269879 3.969579 2.681341 5.355522 6.569637 30 H 4.109501 3.294079 4.189144 3.932461 4.999150 31 H 3.844790 5.290146 10.131397 3.323901 2.042042 32 H 4.361296 4.130323 9.123555 2.636361 2.052825 33 H 3.770887 4.734580 5.284839 4.721755 5.411836 34 H 9.633942 8.429993 4.595677 9.606980 10.679995 6 7 8 9 10 6 C 0.000000 7 C 4.685309 0.000000 8 C 3.193351 2.384785 0.000000 9 C 4.456672 1.526244 1.532253 0.000000 10 C 2.468226 2.249091 1.577819 2.380943 0.000000 11 N 3.637345 8.096929 6.643757 7.793649 5.998698 12 N 2.658524 7.286497 5.466289 6.872134 5.064362 13 N 1.342153 5.126258 3.277883 4.758351 2.956635 14 N 2.291383 5.424125 4.605734 5.372182 3.659991 15 N 1.375635 3.495554 2.547323 3.476794 1.441736 16 O 3.833356 3.086670 1.406599 2.426531 2.450801 17 O 8.082591 4.006488 4.939820 3.733006 5.849987 18 O 7.585846 4.015988 4.726548 3.322836 5.646628 19 O 6.968314 2.380908 4.258364 2.820635 4.590354 20 O 3.644157 1.422324 2.441059 2.303137 1.424789 21 O 5.680632 2.430064 2.517072 1.420241 3.656204 22 P 7.002639 2.995087 3.968569 2.546263 4.826196 23 H 3.198695 7.070956 5.044070 6.572711 4.978352 24 H 3.232416 3.878130 3.976002 4.164631 2.898169 25 H 6.511255 2.186571 4.565273 3.473660 4.168081 26 H 6.017552 2.169308 4.057837 2.797134 3.904889 27 H 5.035156 1.100705 2.691527 2.148574 2.595984 28 H 2.962208 3.302085 1.097320 2.194971 2.223063 29 H 4.568858 2.144985 2.139803 1.099592 2.815267 30 H 2.676989 2.742755 2.152670 3.089345 1.098064 31 H 4.413310 8.983857 7.407337 8.626141 6.842332 32 H 4.003495 8.149197 6.915925 7.920716 6.174095 33 H 3.355550 3.803381 1.923274 3.250110 2.596237 34 H 8.494821 4.742560 5.305085 4.210395 6.400140 11 12 13 14 15 11 N 0.000000 12 N 2.322697 0.000000 13 N 4.178191 2.414709 0.000000 14 N 3.094470 3.723599 3.591604 0.000000 15 N 4.622294 4.014617 2.431460 2.253703 0.000000 16 O 7.329711 5.763588 3.421262 5.660861 3.515610 17 O 11.502338 10.390079 8.129416 9.076312 7.138612 18 O 10.558514 9.875491 7.938877 8.045383 6.570414 19 O 10.278147 9.531341 7.369888 7.510236 5.770974 20 O 6.909724 6.300021 4.336480 4.153021 2.343015 21 O 9.032056 7.939971 5.762588 6.750825 4.826875 22 P 10.273180 9.382215 7.244872 7.744116 5.974918 23 H 4.377026 2.055216 2.062596 5.119021 4.459860 24 H 5.224869 5.511404 4.495955 2.131727 2.149331 25 H 9.693366 9.165537 7.115295 6.764347 5.200236 26 H 8.952275 8.628481 6.765309 5.985168 4.685896 27 H 8.591491 7.545379 5.244760 6.092938 3.996653 28 H 6.070553 4.958404 3.062717 4.290052 2.598640 29 H 7.584441 6.949244 5.086754 5.061175 3.536548 30 H 6.252608 5.050606 2.804668 4.233253 2.057243 31 H 1.007381 2.510944 4.727604 4.097993 5.510217 32 H 1.006900 3.239891 4.791420 2.827098 4.742063 33 H 6.749913 5.004142 2.670524 5.424840 3.374866 34 H 11.855220 10.670444 8.451215 9.570176 7.647878 16 17 18 19 20 16 O 0.000000 17 O 4.887971 0.000000 18 O 5.325941 2.615523 0.000000 19 O 4.740954 2.422470 2.624677 0.000000 20 O 3.388692 5.416383 5.125777 3.671745 0.000000 21 O 2.778881 2.510449 2.603030 2.556292 3.582288 22 P 4.344733 1.588470 1.476792 1.605996 4.307718 23 H 4.829619 9.688743 9.621639 9.236311 6.377385 24 H 5.218749 7.617428 6.555572 5.738858 2.631899 25 H 5.192933 4.328980 4.428647 2.033350 2.868274 26 H 5.050172 4.364928 3.422305 2.087905 2.701042 27 H 2.869018 3.861312 4.550260 2.648375 2.086328 28 H 2.078487 5.588696 4.985207 5.014389 3.184157 29 H 3.312748 4.226503 3.055586 3.098929 2.591395 30 H 2.377839 6.160697 6.375333 5.066452 2.078974 31 H 7.986640 12.302905 11.397785 11.177170 7.827151 32 H 7.750394 11.651905 10.554579 10.265469 6.907610 33 H 0.975766 5.850844 6.252969 5.652011 3.798354 34 H 5.158210 0.968507 2.790878 3.309266 6.118664 21 22 23 24 25 21 O 0.000000 22 P 1.618841 0.000000 23 H 7.378138 8.948146 0.000000 24 H 5.568853 6.236419 6.429265 0.000000 25 H 3.934727 3.540768 9.105049 4.817999 0.000000 26 H 3.442662 3.045981 8.779512 4.013774 1.781533 27 H 2.628879 3.275040 7.069531 4.709930 2.484202 28 H 3.081765 4.515410 4.685255 4.018732 5.422243 29 H 2.069764 2.774808 6.927780 3.775730 3.725471 30 H 4.147058 5.372616 4.677267 3.709917 4.538386 31 H 9.815935 11.111541 4.485536 6.226236 10.638663 32 H 9.216108 10.343749 5.273113 4.909959 9.585135 33 H 3.739305 5.311846 3.911002 5.331511 5.912985 34 H 2.844326 2.143156 9.882965 8.233560 5.257592 26 27 28 29 30 26 H 0.000000 27 H 3.071837 0.000000 28 H 4.623291 3.756954 0.000000 29 H 2.517907 3.049241 2.342820 0.000000 30 H 4.659045 2.645182 2.909749 3.752589 0.000000 31 H 9.911174 9.432450 6.795581 8.447893 7.025192 32 H 8.777876 8.734698 6.363705 7.605933 6.534748 33 H 5.794769 3.573695 2.313906 4.030085 2.295678 34 H 5.135575 4.614419 5.827096 4.653711 6.720228 31 32 33 34 31 H 0.000000 32 H 1.747429 0.000000 33 H 7.336543 7.264488 0.000000 34 H 12.615882 12.046650 6.099363 0.000000 Framework group C1[X(C10H12N5O6P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.064270 1.940165 -0.261400 2 6 0 -2.016322 -1.892990 0.029038 3 6 0 2.913849 -1.673683 -0.868715 4 6 0 -3.741341 -0.665779 0.248826 5 6 0 -4.983093 -0.042021 0.500390 6 6 0 -2.755169 0.164142 -0.284952 7 6 0 1.802089 -0.649808 -1.006762 8 6 0 0.333399 0.901860 0.052707 9 6 0 1.667061 0.178771 0.267853 10 6 0 -0.383487 -0.129477 -0.902244 11 7 0 -6.039976 -0.712905 1.007759 12 7 0 -5.117651 1.270666 0.226939 13 7 0 -2.838060 1.478884 -0.541779 14 7 0 -3.262097 -1.950869 0.436287 15 7 0 -1.643199 -0.635011 -0.416277 16 8 0 0.520105 2.129572 -0.607887 17 8 0 5.267762 1.113797 -0.042006 18 8 0 4.466823 -0.337062 1.981472 19 8 0 4.117302 -0.957955 -0.544643 20 8 0 0.504956 -1.215455 -1.149922 21 8 0 2.813617 0.991585 0.472376 22 15 0 4.189341 0.150402 0.615347 23 1 0 -4.227413 2.999784 -0.437547 24 1 0 -1.317140 -2.715171 0.015285 25 1 0 3.116966 -2.206678 -1.799446 26 1 0 2.683316 -2.403527 -0.082746 27 1 0 2.030472 0.026879 -1.844309 28 1 0 -0.224260 1.027415 0.989385 29 1 0 1.540894 -0.507714 1.117514 30 1 0 -0.585686 0.417483 -1.832671 31 1 0 -6.901873 -0.219378 1.176235 32 1 0 -5.970838 -1.697839 1.205170 33 1 0 -0.371772 2.465349 -0.817476 34 1 0 5.533285 1.819093 0.566321 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7896595 0.1198246 0.1127546 358 basis functions, 688 primitive gaussians, 358 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2067.2319603824 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -1454.79998453 A.U. after 14 cycles Convg = 0.3350D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.012072418 RMS 0.001400226 Step number 5 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.00D+00 RLast= 8.48D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00411 0.00846 0.01120 0.01394 0.01714 Eigenvalues --- 0.01830 0.02090 0.02175 0.02228 0.02237 Eigenvalues --- 0.02264 0.02352 0.02364 0.02385 0.02437 Eigenvalues --- 0.02876 0.02903 0.02997 0.03774 0.04275 Eigenvalues --- 0.04665 0.04849 0.05100 0.05168 0.05289 Eigenvalues --- 0.05411 0.05650 0.05724 0.05981 0.06320 Eigenvalues --- 0.06719 0.07262 0.08227 0.10399 0.10784 Eigenvalues --- 0.11642 0.13751 0.13941 0.14319 0.14925 Eigenvalues --- 0.15630 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16094 0.16465 0.17967 0.18755 0.19625 Eigenvalues --- 0.19975 0.21027 0.22923 0.23591 0.23812 Eigenvalues --- 0.24567 0.24980 0.25000 0.25039 0.26221 Eigenvalues --- 0.26503 0.26961 0.27256 0.33595 0.33636 Eigenvalues --- 0.33769 0.34246 0.34337 0.34646 0.36619 Eigenvalues --- 0.38158 0.39854 0.40260 0.41571 0.43222 Eigenvalues --- 0.44087 0.44532 0.47624 0.49495 0.50130 Eigenvalues --- 0.50283 0.51059 0.51172 0.52142 0.53180 Eigenvalues --- 0.53707 0.55835 0.56612 0.61047 0.61920 Eigenvalues --- 0.63768 0.66474 0.79311 0.82988 0.94053 Eigenvalues --- 1.025851000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.892 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.13294 -0.13294 Cosine: 0.892 > 0.500 Length: 1.120 GDIIS step was calculated using 2 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.03793922 RMS(Int)= 0.00056208 Iteration 2 RMS(Cart)= 0.00109308 RMS(Int)= 0.00010244 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00010244 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53274 -0.00005 -0.00136 -0.00042 -0.00178 2.53096 R2 2.53180 0.00040 -0.00010 0.00103 0.00095 2.53275 R3 2.05315 0.00092 0.00387 0.00233 0.00620 2.05935 R4 2.47919 0.00079 -0.00183 0.00100 -0.00087 2.47832 R5 2.61851 -0.00042 0.00170 -0.00060 0.00104 2.61955 R6 2.03970 0.00064 0.00313 0.00147 0.00460 2.04430 R7 2.86802 0.00152 -0.00358 0.00251 -0.00111 2.86691 R8 2.71594 0.00368 0.00635 0.00892 0.01528 2.73123 R9 2.06283 -0.00002 -0.00017 -0.00019 -0.00036 2.06247 R10 2.07316 -0.00016 0.00008 -0.00063 -0.00055 2.07262 R11 2.66867 0.00022 0.00022 0.00035 0.00055 2.66922 R12 2.63630 0.00033 -0.00042 0.00043 0.00007 2.63637 R13 2.61594 0.00031 0.00268 0.00102 0.00373 2.61966 R14 2.55254 -0.00015 0.00193 0.00006 0.00199 2.55453 R15 2.54660 0.00052 -0.00003 0.00116 0.00110 2.54770 R16 2.53630 0.00091 0.00025 0.00207 0.00234 2.53864 R17 2.59957 0.00104 0.00157 0.00273 0.00430 2.60388 R18 2.88418 0.00186 -0.00290 0.00317 0.00011 2.88429 R19 2.68780 0.00182 0.00009 0.00546 0.00561 2.69341 R20 2.08003 -0.00051 -0.00017 -0.00171 -0.00188 2.07815 R21 2.89554 0.00009 -0.00138 0.00059 -0.00082 2.89471 R22 2.98165 0.00059 0.00328 0.00314 0.00643 2.98808 R23 2.65809 -0.00088 -0.00164 -0.00281 -0.00445 2.65363 R24 2.07363 -0.00054 0.00001 -0.00177 -0.00177 2.07187 R25 2.68387 0.00263 0.00502 0.00592 0.01093 2.69480 R26 2.07793 -0.00006 0.00008 -0.00029 -0.00021 2.07772 R27 2.72449 0.00161 0.00074 0.00463 0.00537 2.72986 R28 2.69246 -0.00056 -0.00250 -0.00172 -0.00419 2.68827 R29 2.07504 0.00032 -0.00002 0.00110 0.00109 2.07613 R30 1.90368 0.00098 0.00351 0.00168 0.00519 1.90887 R31 1.90276 0.00098 0.00348 0.00167 0.00515 1.90792 R32 1.84393 -0.00066 0.00022 -0.00160 -0.00139 1.84254 R33 3.00177 0.01207 0.01042 0.01616 0.02657 3.02834 R34 1.83021 0.00274 0.00476 0.00435 0.00911 1.83933 R35 2.79073 0.00020 0.00056 0.00070 0.00126 2.79200 R36 3.03489 0.00695 0.00932 0.01219 0.02160 3.05650 R37 3.05917 0.00974 0.01086 0.01614 0.02704 3.08620 A1 2.24413 0.00008 0.00468 -0.00047 0.00406 2.24819 A2 2.01333 0.00009 -0.00259 0.00110 -0.00170 2.01163 A3 2.02560 -0.00016 -0.00211 -0.00008 -0.00240 2.02321 A4 1.97742 -0.00001 0.00080 0.00025 0.00071 1.97813 A5 2.19624 -0.00010 0.00265 -0.00042 0.00211 2.19835 A6 2.10949 0.00010 -0.00339 -0.00011 -0.00363 2.10587 A7 1.87333 0.00111 -0.00155 -0.00199 -0.00361 1.86971 A8 1.96942 -0.00027 0.00309 0.00026 0.00334 1.97276 A9 1.93911 -0.00036 -0.00002 -0.00004 -0.00007 1.93903 A10 1.85418 -0.00055 -0.00307 -0.00254 -0.00548 1.84869 A11 1.92380 -0.00012 -0.00037 0.00248 0.00205 1.92585 A12 1.90193 0.00020 0.00174 0.00176 0.00345 1.90538 A13 2.01194 0.00039 -0.00216 0.00162 -0.00053 2.01141 A14 2.33274 -0.00028 0.00102 -0.00036 0.00065 2.33340 A15 1.93837 -0.00011 0.00113 -0.00127 -0.00015 1.93822 A16 2.13594 0.00028 0.00001 0.00105 0.00106 2.13700 A17 2.07362 -0.00002 0.00049 0.00006 0.00053 2.07415 A18 2.07362 -0.00026 -0.00049 -0.00113 -0.00162 2.07200 A19 2.22977 -0.00062 0.00449 -0.00220 0.00195 2.23172 A20 1.83624 -0.00006 -0.00105 0.00103 -0.00046 1.83578 A21 2.21520 0.00074 -0.00365 0.00440 0.00035 2.21555 A22 1.93381 0.00105 0.00275 -0.00216 0.00045 1.93426 A23 1.99206 0.00011 -0.00756 0.00380 -0.00364 1.98842 A24 1.90918 -0.00025 0.00493 0.00053 0.00549 1.91467 A25 1.79187 -0.00115 0.00006 -0.00242 -0.00245 1.78942 A26 1.89660 0.00025 -0.00139 0.00422 0.00273 1.89933 A27 1.93599 -0.00002 0.00110 -0.00403 -0.00283 1.93316 A28 1.74364 0.00020 -0.00300 0.00575 0.00244 1.74608 A29 1.94154 -0.00017 -0.00157 0.00352 0.00191 1.94345 A30 1.95678 -0.00020 0.00227 -0.00965 -0.00729 1.94949 A31 1.92472 0.00077 -0.00237 0.01070 0.00825 1.93298 A32 1.93962 -0.00030 0.00055 -0.00339 -0.00265 1.93697 A33 1.94816 -0.00024 0.00345 -0.00540 -0.00199 1.94617 A34 1.78845 0.00031 0.00033 0.00679 0.00693 1.79538 A35 1.93857 0.00057 0.00106 -0.00025 0.00080 1.93937 A36 1.89287 -0.00029 -0.00053 -0.00180 -0.00235 1.89051 A37 2.04071 -0.00050 -0.00437 0.00243 -0.00185 2.03886 A38 1.87889 -0.00024 0.00223 -0.00486 -0.00255 1.87635 A39 1.91628 0.00014 0.00139 -0.00222 -0.00081 1.91547 A40 2.00664 -0.00192 -0.00144 -0.01539 -0.01675 1.98989 A41 1.89664 -0.00006 0.00184 -0.00592 -0.00445 1.89219 A42 1.84514 0.00119 -0.00230 0.01785 0.01557 1.86071 A43 1.91364 0.00067 -0.00185 -0.00210 -0.00406 1.90959 A44 1.87484 0.00069 0.00052 0.01173 0.01230 1.88713 A45 1.92537 -0.00055 0.00351 -0.00533 -0.00174 1.92363 A46 2.08167 -0.00006 -0.00047 -0.00048 -0.00095 2.08072 A47 2.10106 0.00012 -0.00010 0.00082 0.00072 2.10178 A48 2.10039 -0.00006 0.00057 -0.00032 0.00025 2.10064 A49 2.07378 -0.00005 -0.00178 0.00001 -0.00177 2.07201 A50 1.93237 0.00024 -0.00575 0.00203 -0.00363 1.92874 A51 1.81909 0.00011 -0.00088 0.00102 0.00001 1.81910 A52 1.85361 0.00007 0.00008 -0.00060 -0.00067 1.85294 A53 2.29420 0.00114 0.00525 0.00527 0.01053 2.30472 A54 2.13502 -0.00122 -0.00537 -0.00493 -0.01028 2.12474 A55 1.85449 -0.00178 0.00027 -0.01302 -0.01275 1.84174 A56 1.94751 0.00027 -0.00867 -0.00157 -0.01024 1.93727 A57 2.14613 -0.00146 -0.00382 -0.00827 -0.01229 2.13384 A58 1.82147 0.00069 0.00153 0.00479 0.00613 1.82760 A59 1.98383 -0.00093 -0.00764 -0.00884 -0.01649 1.96734 A60 2.04367 -0.00042 0.00495 -0.00186 0.00317 2.04684 A61 1.72148 0.00042 -0.00874 0.00177 -0.00705 1.71443 A62 1.79800 0.00059 -0.00645 0.00189 -0.00470 1.79330 A63 2.03620 0.00054 0.00591 0.00162 0.00751 2.04371 A64 1.99643 -0.00024 0.00260 -0.00271 -0.00012 1.99631 A65 1.83040 -0.00085 -0.00067 -0.00001 -0.00096 1.82944 D1 0.00880 0.00012 -0.00030 0.00624 0.00596 0.01476 D2 -3.11540 -0.00066 0.00212 -0.03385 -0.03173 3.13606 D3 0.01652 -0.00048 0.00171 -0.02399 -0.02229 -0.00578 D4 3.14061 0.00031 -0.00072 0.01634 0.01562 -3.12696 D5 0.00235 -0.00058 0.00277 -0.02900 -0.02627 -0.02392 D6 -3.13085 0.00020 -0.00029 0.00967 0.00932 -3.12154 D7 -0.00732 0.00093 -0.00522 0.04707 0.04184 0.03452 D8 3.10532 0.00073 -0.00860 0.03643 0.02766 3.13298 D9 3.12635 0.00020 -0.00221 0.01054 0.00838 3.13473 D10 -0.04420 0.00000 -0.00559 -0.00009 -0.00580 -0.05000 D11 -0.98901 -0.00071 -0.00309 -0.01171 -0.01475 -1.00376 D12 -3.00124 -0.00004 -0.00028 -0.00959 -0.00967 -3.01092 D13 1.10152 0.00010 -0.00018 -0.00749 -0.00756 1.09396 D14 -3.02575 -0.00058 -0.00014 -0.00750 -0.00766 -3.03341 D15 1.24519 0.00010 0.00268 -0.00538 -0.00258 1.24262 D16 -0.93523 0.00023 0.00277 -0.00328 -0.00046 -0.93569 D17 1.11540 -0.00038 -0.00455 -0.00996 -0.01457 1.10083 D18 -0.89684 0.00030 -0.00173 -0.00784 -0.00949 -0.90633 D19 -3.07726 0.00043 -0.00164 -0.00574 -0.00737 -3.08463 D20 0.84908 0.00038 0.00367 0.01249 0.01612 0.86520 D21 2.96019 0.00035 0.00479 0.01038 0.01521 2.97539 D22 -1.26499 0.00020 0.00489 0.01231 0.01724 -1.24775 D23 3.13381 0.00019 0.00107 0.00968 0.01074 -3.13863 D24 -0.01023 0.00005 0.00131 0.00311 0.00439 -0.00583 D25 -0.02748 0.00020 -0.00000 0.00928 0.00927 -0.01821 D26 3.11167 0.00007 0.00023 0.00271 0.00292 3.11459 D27 0.04112 -0.00052 0.00044 -0.02544 -0.02498 0.01614 D28 3.11841 0.00055 -0.00466 0.02736 0.02266 3.14107 D29 -3.08520 -0.00053 0.00127 -0.02513 -0.02385 -3.10905 D30 -0.00791 0.00054 -0.00383 0.02766 0.02379 0.01588 D31 -3.11895 -0.00001 0.00179 0.00045 0.00229 -3.11666 D32 0.00355 0.00001 0.00073 0.00009 0.00086 0.00441 D33 3.13248 0.00006 0.00765 0.00125 0.00889 3.14137 D34 -0.02181 0.00013 0.00756 0.00398 0.01153 -0.01028 D35 -0.00667 0.00019 0.00741 0.00782 0.01523 0.00856 D36 3.12223 0.00026 0.00732 0.01054 0.01787 3.14010 D37 -0.01149 0.00011 -0.00131 0.00526 0.00395 -0.00754 D38 3.12775 -0.00002 -0.00108 -0.00107 -0.00215 3.12560 D39 -0.04266 0.00070 -0.00180 0.03396 0.03214 -0.01052 D40 -3.10661 -0.00055 0.00428 -0.02959 -0.02538 -3.13199 D41 0.00879 -0.00084 0.00522 -0.04269 -0.03747 -0.02867 D42 -3.10711 -0.00071 0.00819 -0.03346 -0.02549 -3.13260 D43 3.08679 0.00016 0.00033 0.00919 0.00966 3.09646 D44 -0.02911 0.00029 0.00330 0.01843 0.02164 -0.00747 D45 -2.92809 0.00045 0.00220 0.01903 0.02122 -2.90686 D46 1.16288 0.00055 0.00668 0.01194 0.01860 1.18148 D47 -0.94446 0.00022 0.00465 0.01600 0.02064 -0.92382 D48 -0.79431 0.00044 -0.00529 0.02101 0.01570 -0.77861 D49 -2.98653 0.00054 -0.00081 0.01392 0.01308 -2.97345 D50 1.18932 0.00020 -0.00284 0.01798 0.01511 1.20443 D51 1.25706 -0.00005 -0.00460 0.01702 0.01242 1.26948 D52 -0.93516 0.00005 -0.00013 0.00993 0.00980 -0.92536 D53 -3.04249 -0.00028 -0.00215 0.01399 0.01184 -3.03066 D54 2.87896 0.00053 -0.00544 0.00064 -0.00497 2.87399 D55 0.78511 -0.00006 -0.00480 0.00285 -0.00207 0.78304 D56 -1.23811 0.00028 -0.00372 0.00103 -0.00269 -1.24080 D57 0.47072 0.00004 0.01140 -0.02831 -0.01702 0.45370 D58 2.59459 0.00069 0.01043 -0.02224 -0.01199 2.58260 D59 -1.52316 0.00032 0.01100 -0.02746 -0.01651 -1.53967 D60 -1.56163 -0.00088 0.01641 -0.04488 -0.02849 -1.59012 D61 0.56224 -0.00022 0.01544 -0.03881 -0.02346 0.53879 D62 2.72767 -0.00060 0.01602 -0.04403 -0.02797 2.69970 D63 2.52626 -0.00028 0.01135 -0.03302 -0.02173 2.50453 D64 -1.63305 0.00038 0.01038 -0.02696 -0.01670 -1.64975 D65 0.53238 0.00000 0.01095 -0.03218 -0.02122 0.51116 D66 2.13178 -0.00029 -0.01650 0.01421 -0.00223 2.12955 D67 -0.01994 0.00024 -0.01449 0.03251 0.01798 -0.00196 D68 -2.08661 0.00028 -0.01829 0.03215 0.01390 -2.07271 D69 -2.10645 -0.00009 -0.02086 0.02524 0.00442 -2.10202 D70 2.02502 0.00045 -0.01886 0.04354 0.02463 2.04966 D71 -0.04165 0.00049 -0.02266 0.04318 0.02055 -0.02110 D72 0.06352 -0.00006 -0.01773 0.02359 0.00591 0.06943 D73 -2.08820 0.00048 -0.01572 0.04189 0.02612 -2.06208 D74 2.12831 0.00052 -0.01952 0.04153 0.02204 2.15035 D75 3.00695 0.00146 -0.00878 0.09932 0.09043 3.09738 D76 1.08888 0.00088 -0.00291 0.08469 0.08190 1.17078 D77 -1.07616 0.00088 -0.00439 0.08513 0.08074 -0.99542 D78 -1.04651 0.00001 -0.00532 -0.00789 -0.01315 -1.05965 D79 -3.08993 -0.00049 -0.00352 -0.01834 -0.02162 -3.11154 D80 1.04696 0.00010 -0.00442 -0.01174 -0.01610 1.03086 D81 -1.93463 0.00038 -0.02818 -0.00767 -0.03585 -1.97048 D82 1.17405 0.00018 -0.03200 -0.01966 -0.05166 1.12239 D83 0.20800 -0.00057 -0.02827 -0.02828 -0.05657 0.15143 D84 -2.96651 -0.00077 -0.03209 -0.04027 -0.07238 -3.03889 D85 2.30050 -0.00045 -0.02478 -0.02894 -0.05369 2.24681 D86 -0.87400 -0.00065 -0.02860 -0.04093 -0.06950 -0.94350 D87 -0.47864 -0.00049 0.01252 -0.02348 -0.01080 -0.48944 D88 -2.68517 0.00152 0.01432 0.00150 0.01592 -2.66926 D89 1.53667 0.00060 0.01268 -0.00838 0.00439 1.54106 D90 -0.82831 0.00163 0.00752 0.02880 0.03632 -0.79199 D91 -3.02715 0.00088 0.00366 0.02650 0.03037 -2.99678 D92 1.37888 0.00151 0.00913 0.02555 0.03447 1.41335 D93 -2.56528 -0.00083 0.00211 -0.01527 -0.01330 -2.57858 D94 1.51388 -0.00090 -0.00115 -0.01514 -0.01625 1.49764 D95 -0.71479 -0.00026 -0.00801 -0.01270 -0.02074 -0.73553 D96 2.55902 0.00080 -0.00508 0.01171 0.00668 2.56569 D97 -1.48710 0.00055 -0.00189 0.00901 0.00708 -1.48002 D98 0.76556 0.00041 0.00693 0.00919 0.01605 0.78162 Item Value Threshold Converged? Maximum Force 0.012072 0.002500 NO RMS Force 0.001400 0.001667 YES Maximum Displacement 0.154394 0.010000 NO RMS Displacement 0.038114 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.356108 0.000000 3 C 7.856756 5.015566 0.000000 4 C 2.673807 2.129627 6.812681 0.000000 5 C 2.312274 3.529954 8.165368 1.412492 0.000000 6 C 2.205142 2.209935 5.970917 1.395107 2.371151 7 C 6.440332 4.158875 1.517104 5.684470 6.974436 8 C 4.464747 3.660890 3.761964 4.348336 5.387230 9 C 5.956999 4.252682 2.505518 5.460049 6.633628 10 C 4.264294 2.586672 3.642197 3.591140 4.808858 11 N 3.542025 4.308916 9.189824 2.423022 1.351797 12 N 1.339326 4.437063 8.604349 2.376944 1.348185 13 N 1.340272 3.520349 6.544031 2.460067 2.830567 14 N 4.034460 1.311471 6.316417 1.386266 2.573360 15 N 3.539612 1.386207 4.687058 2.202694 3.515763 16 O 4.531594 4.804858 4.525980 5.141929 5.980354 17 O 9.330890 7.913667 3.760726 9.193318 10.324483 18 O 9.008701 6.959667 3.516195 8.361461 9.518018 19 O 8.653420 6.246636 1.445304 7.901531 9.197017 20 O 5.621451 2.868442 2.467201 4.506223 5.851201 21 O 6.905042 5.668869 3.000306 6.750854 7.836568 22 P 8.424851 6.578710 2.683376 7.966261 9.147881 23 H 1.089762 5.393372 8.521186 3.763013 3.273036 24 H 5.414931 1.081797 4.453918 3.187068 4.567522 25 H 8.433939 5.450038 1.091413 7.317492 8.690961 26 H 7.981151 4.726715 1.096782 6.642988 8.016319 27 H 6.587361 4.864231 2.153114 6.186607 7.403135 28 H 4.050539 3.558349 4.522666 3.935885 4.855247 29 H 6.199301 4.001395 2.670174 5.344318 6.545647 30 H 4.145638 3.296192 4.193326 3.946083 5.015795 31 H 3.843708 5.295651 10.122806 3.327686 2.044684 32 H 4.363278 4.134485 9.120255 2.640430 2.056438 33 H 3.691661 4.746139 5.331231 4.690613 5.360797 34 H 9.599316 8.474812 4.617052 9.622413 10.682915 6 7 8 9 10 6 C 0.000000 7 C 4.678170 0.000000 8 C 3.147085 2.391107 0.000000 9 C 4.418149 1.526301 1.531817 0.000000 10 C 2.465689 2.255021 1.581222 2.385688 0.000000 11 N 3.638728 8.099537 6.623087 7.781390 6.001228 12 N 2.659057 7.277387 5.417525 6.826849 5.061166 13 N 1.343390 5.110909 3.210315 4.697612 2.949284 14 N 2.292917 5.433818 4.609676 5.387585 3.666048 15 N 1.377912 3.497232 2.538921 3.472997 1.444579 16 O 3.792966 3.111008 1.404242 2.425837 2.458782 17 O 8.069971 4.021354 4.966412 3.749815 5.873161 18 O 7.524528 4.016635 4.719960 3.320470 5.648191 19 O 6.953283 2.383677 4.270710 2.828968 4.600319 20 O 3.644541 1.425290 2.438254 2.303193 1.422571 21 O 5.639409 2.435468 2.520129 1.426027 3.662063 22 P 6.966324 2.998835 3.975669 2.549457 4.835452 23 H 3.200282 7.055010 4.979595 6.507223 4.972350 24 H 3.235696 3.897265 4.005804 4.211107 2.909284 25 H 6.509826 2.188231 4.571138 3.475169 4.170121 26 H 5.985400 2.168519 4.046797 2.790130 3.902378 27 H 5.043034 1.099711 2.707279 2.149907 2.602015 28 H 2.890782 3.297538 1.096384 2.188683 2.223453 29 H 4.526652 2.143204 2.137428 1.099480 2.827442 30 H 2.707982 2.750022 2.168061 3.096368 1.098640 31 H 4.415830 8.986349 7.384147 8.610570 6.845267 32 H 4.007591 8.157724 6.906358 7.921673 6.180748 33 H 3.320922 3.854952 1.911931 3.246129 2.634323 34 H 8.490914 4.768030 5.347591 4.238063 6.438731 11 12 13 14 15 11 N 0.000000 12 N 2.322993 0.000000 13 N 4.181243 2.416667 0.000000 14 N 3.098442 3.726798 3.595405 0.000000 15 N 4.625675 4.017718 2.434819 2.254317 0.000000 16 O 7.298064 5.706880 3.354027 5.658099 3.511701 17 O 11.506776 10.363571 8.095724 9.106678 7.154979 18 O 10.521238 9.792480 7.849545 8.052608 6.555834 19 O 10.276977 9.509952 7.341997 7.524071 5.773263 20 O 6.914088 6.300709 4.333840 4.155928 2.340185 21 O 9.017510 7.883719 5.691117 6.771709 4.826520 22 P 10.257430 9.331676 7.185963 7.759336 5.973187 23 H 4.378292 2.055951 2.064182 5.123409 4.464471 24 H 5.231590 5.516419 4.500150 2.134556 2.149685 25 H 9.690993 9.165221 7.115294 6.755989 5.193876 26 H 8.933052 8.590964 6.723442 5.980807 4.669688 27 H 8.601132 7.552895 5.250225 6.101172 4.003493 28 H 6.037568 4.889134 2.970221 4.286543 2.579917 29 H 7.575640 6.898824 5.020004 5.088503 3.537372 30 H 6.265283 5.077463 2.845636 4.234401 2.069118 31 H 1.010130 2.510722 4.730824 4.104670 5.515435 32 H 1.009626 3.243300 4.797478 2.831747 4.747134 33 H 6.702119 4.933993 2.603665 5.417991 3.385738 34 H 11.868233 10.650145 8.425340 9.612389 7.677269 16 17 18 19 20 16 O 0.000000 17 O 4.925795 0.000000 18 O 5.321360 2.630787 0.000000 19 O 4.770873 2.434381 2.641191 0.000000 20 O 3.401604 5.434137 5.126639 3.677998 0.000000 21 O 2.773055 2.527914 2.615740 2.575748 3.588007 22 P 4.360088 1.602531 1.477461 1.617428 4.313391 23 H 4.754336 9.641390 9.512786 9.203132 6.376045 24 H 5.242775 7.670518 6.607154 5.769158 2.634584 25 H 5.229348 4.350430 4.435650 2.036067 2.867744 26 H 5.057200 4.377610 3.417951 2.096181 2.701914 27 H 2.912835 3.878335 4.554681 2.649367 2.086158 28 H 2.074329 5.612214 4.964201 5.015335 3.169391 29 H 3.305191 4.230606 3.037016 3.096564 2.596461 30 H 2.407080 6.187947 6.381539 5.077652 2.076261 31 H 7.950249 12.303146 11.353715 11.174541 7.832720 32 H 7.730145 11.669023 10.536052 10.273122 6.915198 33 H 0.975032 5.889532 6.226728 5.696296 3.844274 34 H 5.212768 0.973330 2.789643 3.321398 6.146966 21 22 23 24 25 21 O 0.000000 22 P 1.633149 0.000000 23 H 7.292647 8.876389 0.000000 24 H 5.623915 6.282610 6.434938 0.000000 25 H 3.950260 3.550438 9.108114 4.803242 0.000000 26 H 3.451788 3.044810 8.733967 4.031714 1.783330 27 H 2.631106 3.282274 7.076129 4.716354 2.491060 28 H 3.085611 4.513225 4.601329 4.044473 5.410199 29 H 2.074114 2.762972 6.853969 3.845581 3.715389 30 H 4.153291 5.386303 4.714372 3.700209 4.544455 31 H 9.795730 11.091315 4.485358 6.235579 10.638651 32 H 9.218170 10.342212 5.277615 4.917592 9.583292 33 H 3.722808 5.320972 3.823750 5.360459 5.984044 34 H 2.872806 2.152511 9.840846 8.299611 5.281380 26 27 28 29 30 26 H 0.000000 27 H 3.073257 0.000000 28 H 4.589472 3.766895 0.000000 29 H 2.498691 3.048048 2.327517 0.000000 30 H 4.659931 2.654273 2.927627 3.765198 0.000000 31 H 9.891115 9.443059 6.760719 8.434975 7.040029 32 H 8.767197 8.746996 6.343080 7.613340 6.545564 33 H 5.813709 3.659895 2.270088 4.008521 2.388773 34 H 5.144086 4.647854 5.867278 4.662800 6.767142 31 32 33 34 31 H 0.000000 32 H 1.752306 0.000000 33 H 7.281081 7.229068 0.000000 34 H 12.624104 12.072726 6.145544 0.000000 Framework group C1[X(C10H12N5O6P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.012724 1.954233 -0.248137 2 6 0 -2.033059 -1.915347 0.039876 3 6 0 2.910375 -1.721479 -0.785214 4 6 0 -3.737564 -0.657112 0.256250 5 6 0 -4.968928 -0.011552 0.505508 6 6 0 -2.732908 0.158561 -0.264968 7 6 0 1.808134 -0.699640 -0.991401 8 6 0 0.317067 0.891173 -0.009857 9 6 0 1.656271 0.190465 0.239147 10 6 0 -0.385178 -0.178337 -0.938978 11 7 0 -6.039407 -0.662689 1.012904 12 7 0 -5.078976 1.305058 0.237121 13 7 0 -2.795823 1.472593 -0.537104 14 7 0 -3.282213 -1.953856 0.437477 15 7 0 -1.642678 -0.668874 -0.424317 16 8 0 0.494379 2.104632 -0.693943 17 8 0 5.278259 1.111023 -0.068894 18 8 0 4.424887 -0.239935 2.021012 19 8 0 4.121323 -0.988327 -0.493674 20 8 0 0.508479 -1.269801 -1.122799 21 8 0 2.797910 1.027335 0.411954 22 15 0 4.176202 0.177777 0.625819 23 1 0 -4.165749 3.014190 -0.449769 24 1 0 -1.347862 -2.752149 0.016357 25 1 0 3.123153 -2.306754 -1.681518 26 1 0 2.668543 -2.401943 0.040264 27 1 0 2.046121 -0.067608 -1.859309 28 1 0 -0.245502 1.032704 0.920489 29 1 0 1.532651 -0.455820 1.119993 30 1 0 -0.579538 0.319044 -1.899106 31 1 0 -6.896716 -0.152766 1.172157 32 1 0 -5.985924 -1.648937 1.222184 33 1 0 -0.403667 2.454150 -0.842399 34 1 0 5.554319 1.828403 0.528206 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7799752 0.1204994 0.1131819 358 basis functions, 688 primitive gaussians, 358 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2065.9698320031 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -1454.80114503 A.U. after 12 cycles Convg = 0.9531D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002052479 RMS 0.000551523 Step number 6 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.10D+00 RLast= 2.75D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00400 0.00838 0.00910 0.01322 0.01706 Eigenvalues --- 0.01854 0.02088 0.02173 0.02210 0.02238 Eigenvalues --- 0.02282 0.02341 0.02367 0.02386 0.02861 Eigenvalues --- 0.02903 0.03018 0.03154 0.03735 0.04024 Eigenvalues --- 0.04690 0.04734 0.05057 0.05177 0.05356 Eigenvalues --- 0.05421 0.05633 0.05784 0.05980 0.06339 Eigenvalues --- 0.06681 0.07335 0.08209 0.10378 0.10782 Eigenvalues --- 0.11636 0.13714 0.13956 0.14335 0.14988 Eigenvalues --- 0.15774 0.15991 0.15999 0.16000 0.16003 Eigenvalues --- 0.16103 0.16453 0.17706 0.18691 0.19743 Eigenvalues --- 0.20049 0.21144 0.22822 0.23593 0.23932 Eigenvalues --- 0.24942 0.24990 0.24998 0.25040 0.26142 Eigenvalues --- 0.26503 0.27054 0.27203 0.33595 0.33636 Eigenvalues --- 0.33783 0.34233 0.34331 0.34644 0.36867 Eigenvalues --- 0.38045 0.39865 0.40059 0.41745 0.43214 Eigenvalues --- 0.44097 0.44950 0.47273 0.49436 0.50220 Eigenvalues --- 0.50283 0.51064 0.51237 0.52113 0.53173 Eigenvalues --- 0.53711 0.55747 0.56769 0.60989 0.61057 Eigenvalues --- 0.63668 0.66285 0.79621 0.82969 0.93621 Eigenvalues --- 1.027091000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.282 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.03224 0.01452 -0.04676 Cosine: 0.961 > 0.500 Length: 0.977 GDIIS step was calculated using 3 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.03311483 RMS(Int)= 0.00033880 Iteration 2 RMS(Cart)= 0.00051596 RMS(Int)= 0.00006254 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00006254 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53096 0.00033 -0.00054 0.00026 -0.00023 2.53073 R2 2.53275 0.00029 -0.00000 0.00052 0.00056 2.53331 R3 2.05935 -0.00122 0.00156 -0.00108 0.00048 2.05983 R4 2.47832 0.00092 -0.00067 0.00146 0.00081 2.47913 R5 2.61955 -0.00120 0.00063 -0.00198 -0.00134 2.61821 R6 2.04430 -0.00106 0.00125 -0.00108 0.00017 2.04447 R7 2.86691 0.00070 -0.00129 0.00292 0.00161 2.86852 R8 2.73123 -0.00001 0.00273 0.00380 0.00652 2.73775 R9 2.06247 -0.00006 -0.00007 -0.00019 -0.00026 2.06221 R10 2.07262 -0.00023 0.00001 -0.00083 -0.00082 2.07179 R11 2.66922 -0.00026 0.00009 -0.00045 -0.00040 2.66882 R12 2.63637 0.00017 -0.00015 0.00065 0.00044 2.63682 R13 2.61966 -0.00121 0.00106 -0.00125 -0.00018 2.61948 R14 2.55453 -0.00138 0.00074 -0.00156 -0.00082 2.55371 R15 2.54770 0.00038 0.00002 0.00077 0.00080 2.54850 R16 2.53864 0.00039 0.00016 0.00102 0.00118 2.53982 R17 2.60388 -0.00050 0.00069 0.00050 0.00117 2.60505 R18 2.88429 0.00067 -0.00102 0.00393 0.00286 2.88715 R19 2.69341 0.00053 0.00021 0.00317 0.00340 2.69681 R20 2.07815 -0.00000 -0.00012 -0.00055 -0.00067 2.07748 R21 2.89471 0.00076 -0.00051 0.00286 0.00235 2.89706 R22 2.98808 -0.00118 0.00136 -0.00376 -0.00239 2.98568 R23 2.65363 0.00037 -0.00072 -0.00022 -0.00094 2.65269 R24 2.07187 -0.00019 -0.00005 -0.00109 -0.00115 2.07072 R25 2.69480 -0.00052 0.00212 0.00170 0.00382 2.69862 R26 2.07772 -0.00004 0.00002 -0.00027 -0.00025 2.07746 R27 2.72986 0.00077 0.00043 0.00360 0.00403 2.73389 R28 2.68827 0.00073 -0.00102 0.00126 0.00025 2.68851 R29 2.07613 -0.00026 0.00003 -0.00045 -0.00042 2.07571 R30 1.90887 -0.00151 0.00140 -0.00103 0.00038 1.90925 R31 1.90792 -0.00151 0.00139 -0.00103 0.00036 1.90828 R32 1.84254 0.00049 0.00003 0.00024 0.00027 1.84282 R33 3.02834 0.00205 0.00452 0.00877 0.01329 3.04163 R34 1.83933 -0.00153 0.00197 0.00036 0.00233 1.84166 R35 2.79200 -0.00116 0.00024 -0.00038 -0.00014 2.79186 R36 3.05650 0.00028 0.00397 0.00561 0.00961 3.06610 R37 3.08620 0.00186 0.00469 0.00892 0.01362 3.09982 A1 2.24819 -0.00092 0.00178 -0.00231 -0.00082 2.24737 A2 2.01163 0.00060 -0.00097 0.00253 0.00117 2.01280 A3 2.02321 0.00034 -0.00082 0.00062 -0.00059 2.02261 A4 1.97813 0.00004 0.00030 0.00079 0.00084 1.97897 A5 2.19835 -0.00041 0.00100 -0.00197 -0.00112 2.19723 A6 2.10587 0.00041 -0.00131 0.00255 0.00109 2.10696 A7 1.86971 0.00050 -0.00066 -0.00042 -0.00114 1.86857 A8 1.97276 -0.00020 0.00119 -0.00007 0.00113 1.97389 A9 1.93903 0.00000 -0.00001 0.00036 0.00034 1.93937 A10 1.84869 -0.00011 -0.00126 -0.00104 -0.00224 1.84645 A11 1.92585 -0.00026 -0.00007 0.00009 0.00002 1.92587 A12 1.90538 0.00006 0.00072 0.00099 0.00169 1.90707 A13 2.01141 0.00070 -0.00078 0.00280 0.00197 2.01338 A14 2.33340 -0.00056 0.00038 -0.00267 -0.00219 2.33120 A15 1.93822 -0.00015 0.00039 -0.00013 0.00021 1.93843 A16 2.13700 0.00013 0.00004 0.00079 0.00084 2.13784 A17 2.07415 -0.00010 0.00019 -0.00034 -0.00020 2.07394 A18 2.07200 -0.00003 -0.00023 -0.00039 -0.00060 2.07140 A19 2.23172 -0.00115 0.00164 -0.00475 -0.00310 2.22862 A20 1.83578 0.00022 -0.00039 0.00032 -0.00015 1.83563 A21 2.21555 0.00093 -0.00127 0.00441 0.00323 2.21878 A22 1.93426 -0.00015 0.00098 -0.00139 -0.00047 1.93379 A23 1.98842 0.00043 -0.00278 0.00407 0.00134 1.98976 A24 1.91467 -0.00030 0.00191 -0.00293 -0.00101 1.91366 A25 1.78942 -0.00033 -0.00006 -0.00191 -0.00198 1.78744 A26 1.89933 0.00040 -0.00040 0.00498 0.00453 1.90386 A27 1.93316 -0.00003 0.00029 -0.00252 -0.00219 1.93097 A28 1.74608 0.00021 -0.00098 0.00234 0.00125 1.74733 A29 1.94345 0.00046 -0.00049 0.00920 0.00870 1.95215 A30 1.94949 -0.00010 0.00056 -0.00545 -0.00487 1.94462 A31 1.93298 -0.00018 -0.00057 0.00351 0.00290 1.93588 A32 1.93697 -0.00036 0.00011 -0.00855 -0.00840 1.92857 A33 1.94617 -0.00002 0.00115 -0.00079 0.00036 1.94653 A34 1.79538 -0.00017 0.00034 0.00213 0.00242 1.79779 A35 1.93937 0.00009 0.00040 0.00032 0.00071 1.94008 A36 1.89051 0.00007 -0.00026 -0.00049 -0.00077 1.88974 A37 2.03886 -0.00003 -0.00160 0.00119 -0.00038 2.03848 A38 1.87635 0.00018 0.00070 -0.00083 -0.00010 1.87625 A39 1.91547 -0.00012 0.00046 -0.00219 -0.00172 1.91374 A40 1.98989 -0.00052 -0.00105 -0.00762 -0.00862 1.98127 A41 1.89219 0.00022 0.00050 -0.00059 -0.00020 1.89199 A42 1.86071 0.00014 -0.00031 0.00594 0.00564 1.86635 A43 1.90959 0.00031 -0.00078 0.00229 0.00152 1.91110 A44 1.88713 -0.00009 0.00058 0.00170 0.00228 1.88941 A45 1.92363 -0.00007 0.00118 -0.00164 -0.00045 1.92318 A46 2.08072 0.00002 -0.00020 -0.00015 -0.00034 2.08037 A47 2.10178 0.00006 -0.00001 0.00068 0.00067 2.10245 A48 2.10064 -0.00008 0.00021 -0.00052 -0.00031 2.10033 A49 2.07201 0.00029 -0.00068 0.00062 0.00000 2.07201 A50 1.92874 0.00118 -0.00214 0.00426 0.00217 1.93091 A51 1.81910 -0.00005 -0.00031 0.00006 -0.00034 1.81876 A52 1.85294 -0.00003 0.00001 0.00018 0.00002 1.85296 A53 2.30472 -0.00062 0.00218 -0.00092 0.00124 2.30597 A54 2.12474 0.00067 -0.00222 0.00155 -0.00069 2.12405 A55 1.84174 -0.00019 -0.00032 -0.00501 -0.00532 1.83642 A56 1.93727 0.00006 -0.00338 -0.00071 -0.00409 1.93318 A57 2.13384 -0.00056 -0.00174 -0.00727 -0.00914 2.12470 A58 1.82760 -0.00007 0.00074 -0.00144 -0.00078 1.82682 A59 1.96734 -0.00018 -0.00322 -0.00615 -0.00942 1.95792 A60 2.04684 -0.00072 0.00184 -0.00298 -0.00111 2.04573 A61 1.71443 0.00066 -0.00330 0.00339 0.00007 1.71450 A62 1.79330 0.00069 -0.00242 0.00337 0.00090 1.79420 A63 2.04371 -0.00023 0.00232 -0.00011 0.00222 2.04593 A64 1.99631 -0.00026 0.00091 -0.00162 -0.00070 1.99560 A65 1.82944 0.00011 -0.00027 -0.00102 -0.00145 1.82799 D1 0.01476 -0.00058 0.00009 -0.02453 -0.02443 -0.00967 D2 3.13606 0.00086 -0.00028 0.02836 0.02810 -3.11902 D3 -0.00578 0.00070 -0.00012 0.02388 0.02376 0.01798 D4 -3.12696 -0.00076 0.00025 -0.02932 -0.02904 3.12719 D5 -0.02392 0.00088 0.00013 0.02911 0.02925 0.00533 D6 -3.12154 -0.00028 0.00020 -0.00691 -0.00668 -3.12822 D7 0.03452 -0.00115 -0.00049 -0.03611 -0.03661 -0.00209 D8 3.13298 -0.00067 -0.00213 -0.01356 -0.01575 3.11723 D9 3.13473 -0.00008 -0.00051 -0.00234 -0.00281 3.13192 D10 -0.05000 0.00040 -0.00215 0.02022 0.01805 -0.03195 D11 -1.00376 -0.00010 -0.00156 -0.00457 -0.00611 -1.00987 D12 -3.01092 0.00015 -0.00041 -0.00379 -0.00413 -3.01504 D13 1.09396 0.00010 -0.00031 -0.00116 -0.00143 1.09253 D14 -3.03341 -0.00017 -0.00030 -0.00299 -0.00329 -3.03670 D15 1.24262 0.00008 0.00086 -0.00221 -0.00131 1.24131 D16 -0.93569 0.00003 0.00096 0.00042 0.00140 -0.93429 D17 1.10083 -0.00010 -0.00207 -0.00451 -0.00660 1.09423 D18 -0.90633 0.00015 -0.00092 -0.00373 -0.00462 -0.91095 D19 -3.08463 0.00010 -0.00081 -0.00110 -0.00192 -3.08656 D20 0.86520 0.00032 0.00181 0.01236 0.01413 0.87934 D21 2.97539 0.00029 0.00218 0.01151 0.01368 2.98908 D22 -1.24775 0.00016 0.00228 0.01213 0.01441 -1.23333 D23 -3.13863 -0.00007 0.00072 0.00138 0.00210 -3.13653 D24 -0.00583 0.00017 0.00060 0.00902 0.00962 0.00379 D25 -0.01821 -0.00008 0.00030 0.00113 0.00144 -0.01678 D26 3.11459 0.00016 0.00018 0.00877 0.00896 3.12354 D27 0.01614 -0.00002 -0.00065 -0.00888 -0.00955 0.00659 D28 3.14107 -0.00040 -0.00091 -0.01000 -0.01090 3.13016 D29 -3.10905 -0.00000 -0.00032 -0.00865 -0.00900 -3.11805 D30 0.01588 -0.00039 -0.00058 -0.00977 -0.01035 0.00552 D31 -3.11666 -0.00029 0.00070 -0.01118 -0.01046 -3.12712 D32 0.00441 -0.00029 0.00028 -0.01139 -0.01108 -0.00667 D33 3.14137 0.00010 0.00298 0.00539 0.00836 -3.13345 D34 -0.01028 0.00010 0.00303 0.00636 0.00939 -0.00089 D35 0.00856 -0.00014 0.00310 -0.00225 0.00085 0.00941 D36 3.14010 -0.00014 0.00315 -0.00128 0.00188 -3.14121 D37 -0.00754 0.00007 -0.00033 0.00527 0.00496 -0.00258 D38 3.12560 0.00030 -0.00045 0.01263 0.01220 3.13779 D39 -0.01052 -0.00037 0.00040 -0.00604 -0.00563 -0.01615 D40 -3.13199 0.00011 0.00069 -0.00462 -0.00394 -3.13593 D41 -0.02867 0.00086 0.00063 0.02590 0.02654 -0.00214 D42 -3.13260 0.00048 0.00206 0.00628 0.00829 -3.12431 D43 3.09646 0.00046 0.00043 0.02468 0.02511 3.12157 D44 -0.00747 0.00007 0.00186 0.00506 0.00687 -0.00061 D45 -2.90686 -0.00027 0.00146 0.00545 0.00690 -2.89996 D46 1.18148 -0.00017 0.00295 0.00247 0.00541 1.18689 D47 -0.92382 -0.00012 0.00230 0.00530 0.00760 -0.91622 D48 -0.77861 -0.00003 -0.00135 0.00844 0.00708 -0.77153 D49 -2.97345 0.00007 0.00014 0.00547 0.00559 -2.96787 D50 1.20443 0.00012 -0.00051 0.00829 0.00778 1.21221 D51 1.26948 -0.00006 -0.00122 0.00674 0.00552 1.27500 D52 -0.92536 0.00004 0.00027 0.00376 0.00403 -0.92133 D53 -3.03066 0.00009 -0.00038 0.00659 0.00622 -3.02444 D54 2.87399 -0.00017 -0.00207 0.00488 0.00272 2.87670 D55 0.78304 0.00001 -0.00176 0.00570 0.00388 0.78692 D56 -1.24080 -0.00027 -0.00139 0.00206 0.00065 -1.24015 D57 0.45370 0.00018 0.00346 -0.01606 -0.01262 0.44107 D58 2.58260 0.00015 0.00328 -0.01338 -0.01016 2.57244 D59 -1.53967 0.00011 0.00334 -0.01613 -0.01281 -1.55248 D60 -1.59012 0.00009 0.00485 -0.02499 -0.02015 -1.61027 D61 0.53879 0.00006 0.00468 -0.02232 -0.01768 0.52111 D62 2.69970 0.00002 0.00473 -0.02507 -0.02033 2.67937 D63 2.50453 -0.00016 0.00329 -0.02684 -0.02356 2.48097 D64 -1.64975 -0.00019 0.00311 -0.02417 -0.02110 -1.67085 D65 0.51116 -0.00023 0.00317 -0.02692 -0.02374 0.48742 D66 2.12955 0.00014 -0.00587 0.01841 0.01256 2.14211 D67 -0.00196 -0.00008 -0.00452 0.02103 0.01652 0.01456 D68 -2.07271 -0.00019 -0.00599 0.02005 0.01409 -2.05863 D69 -2.10202 0.00070 -0.00720 0.03152 0.02433 -2.07770 D70 2.04966 0.00049 -0.00584 0.03414 0.02829 2.07794 D71 -0.02110 0.00038 -0.00731 0.03316 0.02585 0.00475 D72 0.06943 0.00028 -0.00605 0.02687 0.02083 0.09026 D73 -2.06208 0.00007 -0.00469 0.02949 0.02480 -2.03728 D74 2.15035 -0.00004 -0.00616 0.02851 0.02236 2.17271 D75 3.09738 0.00047 -0.00017 0.06209 0.06188 -3.12392 D76 1.17078 0.00006 0.00162 0.05225 0.05389 1.22468 D77 -0.99542 0.00067 0.00106 0.06133 0.06239 -0.93302 D78 -1.05965 0.00002 -0.00230 -0.00612 -0.00837 -1.06802 D79 -3.11154 0.00019 -0.00194 -0.01001 -0.01185 -3.12339 D80 1.03086 0.00008 -0.00208 -0.00795 -0.01000 1.02086 D81 -1.97048 -0.00072 -0.01107 -0.04687 -0.05793 -2.02841 D82 1.12239 -0.00020 -0.01292 -0.02144 -0.03435 1.08804 D83 0.15143 -0.00056 -0.01177 -0.05118 -0.06296 0.08846 D84 -3.03889 -0.00004 -0.01362 -0.02575 -0.03939 -3.07828 D85 2.24681 -0.00052 -0.01045 -0.05082 -0.06126 2.18555 D86 -0.94350 0.00000 -0.01230 -0.02538 -0.03768 -0.98118 D87 -0.48944 -0.00010 0.00406 -0.01788 -0.01379 -0.50323 D88 -2.66926 0.00020 0.00555 -0.00950 -0.00392 -2.67318 D89 1.54106 0.00016 0.00460 -0.01200 -0.00738 1.53367 D90 -0.79199 0.00127 0.00382 0.03314 0.03696 -0.75504 D91 -2.99678 0.00146 0.00227 0.03241 0.03473 -2.96204 D92 1.41335 0.00101 0.00432 0.03177 0.03604 1.44938 D93 -2.57858 -0.00119 0.00031 -0.02100 -0.02074 -2.59932 D94 1.49764 -0.00065 -0.00093 -0.01972 -0.02064 1.47700 D95 -0.73553 -0.00023 -0.00349 -0.01659 -0.02009 -0.75562 D96 2.56569 0.00130 -0.00157 0.01725 0.01569 2.58138 D97 -1.48002 0.00074 -0.00044 0.01495 0.01450 -1.46552 D98 0.78162 0.00034 0.00295 0.01282 0.01575 0.79736 Item Value Threshold Converged? Maximum Force 0.002052 0.002500 YES RMS Force 0.000552 0.001667 YES Maximum Displacement 0.190321 0.010000 NO RMS Displacement 0.033055 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.358123 0.000000 3 C 7.852046 5.038356 0.000000 4 C 2.673808 2.129599 6.817668 0.000000 5 C 2.312538 3.529522 8.164838 1.412280 0.000000 6 C 2.207554 2.209876 5.971631 1.395343 2.372650 7 C 6.436192 4.174168 1.517957 5.686270 6.972562 8 C 4.430190 3.675475 3.765364 4.327821 5.357026 9 C 5.926526 4.285347 2.507058 5.451052 6.611881 10 C 4.269606 2.588697 3.644793 3.593497 4.811985 11 N 3.541595 4.307907 9.190337 2.423014 1.351363 12 N 1.339207 4.437912 8.599597 2.376980 1.348610 13 N 1.340570 3.521896 6.540160 2.458967 2.829927 14 N 4.034962 1.311898 6.331833 1.386171 2.571870 15 N 3.543183 1.385496 4.695083 2.203249 3.516955 16 O 4.474277 4.804949 4.549545 5.106425 5.932783 17 O 9.310470 7.958185 3.775801 9.198409 10.314283 18 O 8.948426 6.991254 3.508140 8.333509 9.467893 19 O 8.639203 6.279184 1.448755 7.905680 9.191597 20 O 5.629509 2.869907 2.470485 4.511206 5.857144 21 O 6.861493 5.703745 3.006602 6.738258 7.807337 22 P 8.387677 6.614425 2.684091 7.956138 9.121241 23 H 1.090017 5.395236 8.509157 3.763191 3.273997 24 H 5.417468 1.081886 4.490470 3.186965 4.566667 25 H 8.442209 5.460372 1.091274 7.326881 8.700054 26 H 7.972100 4.763156 1.096347 6.649884 8.014070 27 H 6.591072 4.866177 2.152860 6.188302 7.405493 28 H 4.002573 3.565857 4.513507 3.897050 4.804154 29 H 6.169347 4.055787 2.667412 5.342266 6.526234 30 H 4.176794 3.283214 4.191245 3.959077 5.037647 31 H 3.842587 5.294866 10.121082 3.327573 2.044254 32 H 4.363627 4.133741 9.124870 2.641452 2.056584 33 H 3.623736 4.742810 5.366907 4.647414 5.301893 34 H 9.591053 8.530549 4.630798 9.636624 10.680222 6 7 8 9 10 6 C 0.000000 7 C 4.676869 0.000000 8 C 3.121775 2.395566 0.000000 9 C 4.402929 1.527815 1.533060 0.000000 10 C 2.467631 2.255870 1.579956 2.386898 0.000000 11 N 3.639774 8.098187 6.594618 7.761903 6.003691 12 N 2.661345 7.272958 5.380957 6.795422 5.065580 13 N 1.344013 5.107090 3.175568 4.669390 2.954234 14 N 2.293201 5.443190 4.606299 5.399889 3.668698 15 N 1.378533 3.502115 2.532483 3.477140 1.446712 16 O 3.754584 3.134233 1.403743 2.433644 2.459758 17 O 8.070594 4.040642 4.987349 3.763041 5.891133 18 O 7.491107 4.009011 4.710704 3.310827 5.638389 19 O 6.951246 2.386109 4.278143 2.833937 4.604271 20 O 3.648949 1.427088 2.437127 2.303938 1.422700 21 O 5.619340 2.438970 2.522608 1.428051 3.661703 22 P 6.950364 3.000895 3.979394 2.549280 4.836875 23 H 3.202315 7.045589 4.933837 6.461128 4.977090 24 H 3.236121 3.922186 4.035674 4.266063 2.912183 25 H 6.516640 2.189670 4.576145 3.477340 4.172680 26 H 5.986260 2.169184 4.045537 2.788354 3.907266 27 H 5.043713 1.099358 2.718243 2.154313 2.600606 28 H 2.849321 3.292365 1.095778 2.185843 2.215747 29 H 4.517083 2.143856 2.138337 1.099346 2.836056 30 H 2.725654 2.746368 2.171114 3.094136 1.098417 31 H 4.416899 8.983524 7.352380 8.586174 6.847924 32 H 4.009158 8.159268 6.883555 7.909852 6.183477 33 H 3.281262 3.894220 1.907922 3.249905 2.658315 34 H 8.503648 4.796458 5.385983 4.262365 6.471896 11 12 13 14 15 11 N 0.000000 12 N 2.322568 0.000000 13 N 4.180160 2.416352 0.000000 14 N 3.096547 3.726311 3.595528 0.000000 15 N 4.626157 4.020297 2.437891 2.254690 0.000000 16 O 7.251802 5.649952 3.300163 5.640872 3.497874 17 O 11.497536 10.341285 8.082102 9.133323 7.174509 18 O 10.472376 9.727052 7.797791 8.056101 6.547744 19 O 10.273658 9.496152 7.330158 7.544934 5.783620 20 O 6.919247 6.308213 4.341313 4.160069 2.343294 21 O 8.991287 7.840208 5.652417 6.785073 4.829508 22 P 10.232541 9.292391 7.154596 7.773953 5.977765 23 H 4.378634 2.056802 2.064275 5.123902 4.467788 24 H 5.229653 5.517224 4.502722 2.134419 2.149770 25 H 9.700345 9.174047 7.122874 6.767574 5.201134 26 H 8.932638 8.581735 6.715963 6.004232 4.681679 27 H 8.603056 7.556200 5.253598 6.103898 4.004749 28 H 5.988165 4.833287 2.922184 4.268599 2.560820 29 H 7.559018 6.866925 4.993601 5.114696 3.551602 30 H 6.284172 5.107070 2.877616 4.235034 2.072457 31 H 1.010329 2.509633 4.729396 4.102970 5.516137 32 H 1.009816 3.243465 4.797232 2.830398 4.747861 33 H 6.642619 4.865054 2.545438 5.393371 3.378497 34 H 11.864430 10.636455 8.425451 9.647396 7.709100 16 17 18 19 20 16 O 0.000000 17 O 4.965271 0.000000 18 O 5.324104 2.635932 0.000000 19 O 4.796247 2.443607 2.647333 0.000000 20 O 3.415164 5.454252 5.115576 3.683533 0.000000 21 O 2.779901 2.539952 2.621273 2.584047 3.590978 22 P 4.378383 1.609562 1.477389 1.622512 4.315383 23 H 4.684975 9.600958 9.427171 9.176017 6.384159 24 H 5.259225 7.736726 6.672600 5.820676 2.635332 25 H 5.259026 4.369864 4.429870 2.037250 2.871231 26 H 5.071423 4.381932 3.397533 2.098872 2.707123 27 H 2.950431 3.905983 4.554904 2.649220 2.085910 28 H 2.073672 5.632511 4.948717 5.016705 3.153393 29 H 3.306909 4.231662 3.013634 3.097569 2.600058 30 H 2.415147 6.202719 6.369754 5.074142 2.075886 31 H 7.899001 12.286789 11.295423 11.166971 7.838306 32 H 7.690977 11.668619 10.499086 10.276661 6.920322 33 H 0.975178 5.927436 6.211264 5.728542 3.878903 34 H 5.274276 0.974564 2.780834 3.327654 6.175875 21 22 23 24 25 21 O 0.000000 22 P 1.640356 0.000000 23 H 7.227299 8.818683 0.000000 24 H 5.683935 6.344687 6.437461 0.000000 25 H 3.957247 3.553479 9.114771 4.816444 0.000000 26 H 3.454193 3.036777 8.714084 4.091517 1.783932 27 H 2.636739 3.289994 7.079471 4.720316 2.491219 28 H 3.092924 4.513956 4.540526 4.069158 5.401559 29 H 2.074537 2.752680 6.804207 3.930721 3.712926 30 H 4.146861 5.383672 4.753128 3.678642 4.543086 31 H 9.762327 11.059268 4.485120 6.233900 10.647888 32 H 9.202295 10.326965 5.278523 4.915503 9.593928 33 H 3.720471 5.332102 3.745611 5.373069 6.034318 34 H 2.900230 2.156997 9.810889 8.376082 5.299315 26 27 28 29 30 26 H 0.000000 27 H 3.072869 0.000000 28 H 4.571581 3.773125 0.000000 29 H 2.492533 3.050410 2.318347 0.000000 30 H 4.661268 2.646885 2.931538 3.770231 0.000000 31 H 9.887097 9.445076 6.708431 8.411931 7.061683 32 H 8.772960 8.749502 6.299306 7.606440 6.560454 33 H 5.833420 3.723802 2.243537 3.998563 2.446148 34 H 5.141419 4.691416 5.905545 4.667226 6.802022 31 32 33 34 31 H 0.000000 32 H 1.752485 0.000000 33 H 7.215449 7.176910 0.000000 34 H 12.612692 12.076744 6.199785 0.000000 Framework group C1[X(C10H12N5O6P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.985091 1.959996 -0.271578 2 6 0 -2.059702 -1.939368 0.013142 3 6 0 2.920970 -1.749083 -0.722886 4 6 0 -3.734717 -0.648029 0.262059 5 6 0 -4.951767 0.017279 0.527934 6 6 0 -2.723563 0.148418 -0.276664 7 6 0 1.814745 -0.740494 -0.974301 8 6 0 0.304366 0.874176 -0.052166 9 6 0 1.650695 0.194448 0.222859 10 6 0 -0.381193 -0.224236 -0.957572 11 7 0 -6.023988 -0.613997 1.055204 12 7 0 -5.048673 1.332709 0.246860 13 7 0 -2.774811 1.461119 -0.560494 14 7 0 -3.299516 -1.951773 0.441842 15 7 0 -1.645413 -0.695775 -0.435679 16 8 0 0.461224 2.078037 -0.756870 17 8 0 5.285497 1.122202 -0.073730 18 8 0 4.392259 -0.170181 2.042873 19 8 0 4.130340 -0.996465 -0.458531 20 8 0 0.515979 -1.320307 -1.090940 21 8 0 2.785454 1.049064 0.368748 22 15 0 4.166959 0.204627 0.631690 23 1 0 -4.117008 3.026039 -0.456749 24 1 0 -1.389843 -2.788466 -0.015151 25 1 0 3.141199 -2.368856 -1.593667 26 1 0 2.680164 -2.395223 0.129459 27 1 0 2.054227 -0.143896 -1.866100 28 1 0 -0.266143 1.020544 0.871860 29 1 0 1.532209 -0.420212 1.126582 30 1 0 -0.564086 0.237359 -1.937368 31 1 0 -6.872770 -0.090896 1.218599 32 1 0 -5.980943 -1.598386 1.276239 33 1 0 -0.441278 2.431733 -0.863459 34 1 0 5.572212 1.837439 0.522933 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7716592 0.1209172 0.1134857 358 basis functions, 688 primitive gaussians, 358 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2065.2857284259 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -1454.80154296 A.U. after 12 cycles Convg = 0.8705D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003073319 RMS 0.000596037 Step number 7 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.51D-01 RLast= 2.24D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00355 0.00615 0.00858 0.01379 0.01714 Eigenvalues --- 0.01837 0.02092 0.02177 0.02231 0.02270 Eigenvalues --- 0.02328 0.02339 0.02383 0.02443 0.02871 Eigenvalues --- 0.02902 0.03018 0.03390 0.03848 0.04463 Eigenvalues --- 0.04670 0.04720 0.05005 0.05241 0.05365 Eigenvalues --- 0.05440 0.05645 0.05766 0.05978 0.06331 Eigenvalues --- 0.06670 0.07323 0.08197 0.10323 0.10829 Eigenvalues --- 0.11636 0.13683 0.13957 0.14353 0.15044 Eigenvalues --- 0.15812 0.15980 0.15999 0.16000 0.16003 Eigenvalues --- 0.16112 0.16392 0.17609 0.18724 0.19819 Eigenvalues --- 0.20031 0.21343 0.22735 0.23594 0.23933 Eigenvalues --- 0.24767 0.24999 0.25005 0.25181 0.26123 Eigenvalues --- 0.26504 0.27017 0.27457 0.33607 0.33636 Eigenvalues --- 0.33782 0.34249 0.34336 0.34646 0.36897 Eigenvalues --- 0.38217 0.39868 0.40179 0.41812 0.43224 Eigenvalues --- 0.44112 0.44928 0.49409 0.49825 0.50281 Eigenvalues --- 0.50961 0.51107 0.51943 0.53047 0.53209 Eigenvalues --- 0.53736 0.55708 0.56830 0.61048 0.63377 Eigenvalues --- 0.65041 0.67687 0.79994 0.82872 0.94628 Eigenvalues --- 1.027191000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.206 < 0.670 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.98400 0.24793 -0.25765 0.02572 Cosine: 0.916 > 0.710 Length: 0.940 GDIIS step was calculated using 4 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.03498411 RMS(Int)= 0.00033267 Iteration 2 RMS(Cart)= 0.00062158 RMS(Int)= 0.00003402 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00003402 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53073 0.00025 -0.00015 0.00028 0.00013 2.53087 R2 2.53331 -0.00002 0.00023 -0.00024 -0.00000 2.53331 R3 2.05983 -0.00142 0.00068 -0.00218 -0.00149 2.05834 R4 2.47913 0.00054 0.00014 0.00106 0.00117 2.48030 R5 2.61821 -0.00102 -0.00006 -0.00200 -0.00207 2.61613 R6 2.04447 -0.00112 0.00046 -0.00165 -0.00119 2.04327 R7 2.86852 -0.00008 0.00041 0.00123 0.00165 2.87018 R8 2.73775 -0.00143 0.00221 0.00035 0.00256 2.74031 R9 2.06221 -0.00005 -0.00005 -0.00016 -0.00021 2.06200 R10 2.07179 -0.00003 -0.00013 -0.00041 -0.00054 2.07126 R11 2.66882 -0.00027 0.00009 -0.00072 -0.00064 2.66819 R12 2.63682 0.00003 0.00009 0.00039 0.00050 2.63732 R13 2.61948 -0.00125 0.00035 -0.00187 -0.00153 2.61796 R14 2.55371 -0.00110 0.00010 -0.00164 -0.00154 2.55217 R15 2.54850 0.00003 0.00025 0.00003 0.00027 2.54877 R16 2.53982 0.00001 0.00048 -0.00003 0.00045 2.54027 R17 2.60505 -0.00096 0.00068 -0.00105 -0.00035 2.60470 R18 2.88715 -0.00030 0.00054 0.00183 0.00236 2.88951 R19 2.69681 -0.00019 0.00123 0.00047 0.00170 2.69850 R20 2.07748 0.00018 -0.00039 0.00031 -0.00008 2.07740 R21 2.89706 0.00032 0.00004 0.00242 0.00245 2.89951 R22 2.98568 -0.00106 0.00089 -0.00548 -0.00457 2.98111 R23 2.65269 -0.00001 -0.00070 -0.00004 -0.00074 2.65195 R24 2.07072 0.00008 -0.00039 -0.00019 -0.00058 2.07014 R25 2.69862 -0.00146 0.00150 -0.00060 0.00091 2.69953 R26 2.07746 -0.00010 -0.00006 -0.00038 -0.00044 2.07703 R27 2.73389 0.00020 0.00104 0.00217 0.00321 2.73710 R28 2.68851 0.00037 -0.00049 0.00123 0.00075 2.68927 R29 2.07571 -0.00009 0.00026 -0.00063 -0.00037 2.07534 R30 1.90925 -0.00167 0.00052 -0.00173 -0.00122 1.90803 R31 1.90828 -0.00167 0.00052 -0.00173 -0.00121 1.90706 R32 1.84282 0.00064 -0.00037 0.00131 0.00094 1.84376 R33 3.04163 -0.00307 0.00394 0.00296 0.00690 3.04853 R34 1.84166 -0.00258 0.00116 -0.00164 -0.00049 1.84117 R35 2.79186 -0.00109 0.00019 -0.00075 -0.00057 2.79129 R36 3.06610 -0.00265 0.00306 0.00111 0.00416 3.07026 R37 3.09982 -0.00210 0.00395 0.00349 0.00743 3.10726 A1 2.24737 -0.00060 0.00005 -0.00078 -0.00084 2.24652 A2 2.01280 0.00036 0.00009 0.00150 0.00144 2.01424 A3 2.02261 0.00028 -0.00014 0.00006 -0.00022 2.02239 A4 1.97897 -0.00001 -0.00000 0.00052 0.00058 1.97954 A5 2.19723 -0.00025 -0.00000 -0.00219 -0.00215 2.19508 A6 2.10696 0.00025 -0.00020 0.00173 0.00157 2.10852 A7 1.86857 -0.00006 -0.00052 -0.00096 -0.00155 1.86702 A8 1.97389 -0.00013 0.00016 0.00018 0.00037 1.97426 A9 1.93937 0.00024 -0.00002 0.00148 0.00146 1.94083 A10 1.84645 0.00011 -0.00064 -0.00054 -0.00116 1.84529 A11 1.92587 -0.00012 0.00055 -0.00109 -0.00052 1.92535 A12 1.90707 -0.00004 0.00044 0.00074 0.00118 1.90824 A13 2.01338 0.00041 0.00026 0.00205 0.00229 2.01568 A14 2.33120 -0.00036 -0.00001 -0.00268 -0.00274 2.32846 A15 1.93843 -0.00005 -0.00026 0.00080 0.00057 1.93900 A16 2.13784 -0.00004 0.00023 0.00025 0.00048 2.13833 A17 2.07394 -0.00008 0.00003 -0.00055 -0.00051 2.07343 A18 2.07140 0.00012 -0.00027 0.00030 0.00003 2.07143 A19 2.22862 -0.00066 -0.00036 -0.00289 -0.00335 2.22526 A20 1.83563 0.00015 0.00010 -0.00058 -0.00050 1.83513 A21 2.21878 0.00052 0.00074 0.00330 0.00389 2.22267 A22 1.93379 -0.00047 -0.00042 0.00003 -0.00041 1.93338 A23 1.98976 0.00021 0.00060 0.00155 0.00216 1.99192 A24 1.91366 -0.00012 0.00033 -0.00294 -0.00259 1.91106 A25 1.78744 0.00024 -0.00055 -0.00017 -0.00074 1.78670 A26 1.90386 0.00016 0.00083 0.00238 0.00323 1.90709 A27 1.93097 0.00000 -0.00083 -0.00050 -0.00134 1.92962 A28 1.74733 0.00001 0.00113 -0.00065 0.00040 1.74773 A29 1.95215 0.00028 0.00061 0.00747 0.00807 1.96021 A30 1.94462 0.00002 -0.00205 -0.00144 -0.00349 1.94113 A31 1.93588 -0.00030 0.00233 -0.00159 0.00071 1.93659 A32 1.92857 -0.00001 -0.00059 -0.00656 -0.00713 1.92143 A33 1.94653 -0.00001 -0.00114 0.00221 0.00108 1.94761 A34 1.79779 -0.00024 0.00150 -0.00102 0.00045 1.79824 A35 1.94008 -0.00014 -0.00003 0.00014 0.00012 1.94020 A36 1.88974 0.00014 -0.00043 0.00002 -0.00041 1.88933 A37 2.03848 0.00017 0.00042 -0.00040 0.00004 2.03852 A38 1.87625 0.00015 -0.00102 0.00144 0.00043 1.87668 A39 1.91374 -0.00008 -0.00043 -0.00015 -0.00060 1.91315 A40 1.98127 -0.00001 -0.00347 -0.00251 -0.00598 1.97529 A41 1.89199 0.00035 -0.00138 0.00294 0.00148 1.89347 A42 1.86635 -0.00033 0.00397 -0.00283 0.00117 1.86752 A43 1.91110 -0.00009 -0.00061 0.00165 0.00098 1.91208 A44 1.88941 0.00008 0.00271 -0.00010 0.00265 1.89206 A45 1.92318 0.00000 -0.00107 0.00081 -0.00025 1.92293 A46 2.08037 0.00005 -0.00012 0.00008 -0.00005 2.08033 A47 2.10245 -0.00002 0.00018 0.00023 0.00041 2.10286 A48 2.10033 -0.00003 -0.00005 -0.00030 -0.00034 2.09998 A49 2.07201 0.00020 -0.00007 0.00012 0.00006 2.07207 A50 1.93091 0.00074 0.00024 0.00214 0.00243 1.93334 A51 1.81876 -0.00012 0.00018 -0.00100 -0.00081 1.81795 A52 1.85296 0.00003 -0.00017 0.00030 0.00018 1.85314 A53 2.30597 -0.00111 0.00141 -0.00414 -0.00277 2.30320 A54 2.12405 0.00108 -0.00133 0.00413 0.00276 2.12681 A55 1.83642 0.00013 -0.00292 0.00002 -0.00291 1.83351 A56 1.93318 -0.00030 -0.00063 -0.00294 -0.00357 1.92961 A57 2.12470 -0.00004 -0.00196 -0.00668 -0.00877 2.11593 A58 1.82682 -0.00047 0.00114 -0.00568 -0.00458 1.82224 A59 1.95792 0.00000 -0.00220 -0.00522 -0.00753 1.95040 A60 2.04573 -0.00040 -0.00021 -0.00142 -0.00165 2.04408 A61 1.71450 0.00038 0.00005 0.00155 0.00164 1.71613 A62 1.79420 0.00023 0.00014 0.00138 0.00157 1.79577 A63 2.04593 -0.00037 0.00056 0.00038 0.00098 2.04692 A64 1.99560 -0.00011 -0.00052 0.00043 -0.00005 1.99555 A65 1.82799 0.00044 -0.00007 -0.00220 -0.00233 1.82566 D1 -0.00967 0.00079 0.00183 0.01568 0.01751 0.00784 D2 -3.11902 -0.00094 -0.00822 -0.01492 -0.02316 3.14100 D3 0.01798 -0.00073 -0.00588 -0.01109 -0.01698 0.00100 D4 3.12719 0.00101 0.00422 0.01967 0.02388 -3.13212 D5 0.00533 -0.00061 -0.00710 -0.00086 -0.00797 -0.00264 D6 -3.12822 -0.00009 0.00232 -0.00878 -0.00646 -3.13468 D7 -0.00209 0.00064 0.01130 -0.00527 0.00604 0.00395 D8 3.11723 0.00069 0.00833 0.01050 0.01884 3.13607 D9 3.13192 0.00015 0.00242 0.00218 0.00459 3.13651 D10 -0.03195 0.00020 -0.00055 0.01794 0.01739 -0.01455 D11 -1.00987 0.00014 -0.00273 -0.00158 -0.00429 -1.01416 D12 -3.01504 0.00002 -0.00212 -0.00234 -0.00443 -3.01948 D13 1.09253 -0.00004 -0.00169 -0.00051 -0.00221 1.09032 D14 -3.03670 0.00012 -0.00170 -0.00042 -0.00211 -3.03881 D15 1.24131 0.00000 -0.00109 -0.00118 -0.00225 1.23906 D16 -0.93429 -0.00006 -0.00066 0.00065 -0.00004 -0.93433 D17 1.09423 0.00009 -0.00239 -0.00265 -0.00506 1.08917 D18 -0.91095 -0.00003 -0.00179 -0.00342 -0.00520 -0.91615 D19 -3.08656 -0.00009 -0.00136 -0.00159 -0.00298 -3.08954 D20 0.87934 0.00034 0.00280 0.01346 0.01621 0.89555 D21 2.98908 0.00022 0.00238 0.01289 0.01524 3.00432 D22 -1.23333 0.00016 0.00282 0.01290 0.01570 -1.21763 D23 -3.13653 -0.00017 0.00225 -0.00652 -0.00427 -3.14080 D24 0.00379 -0.00023 0.00061 -0.00375 -0.00315 0.00064 D25 -0.01678 0.00011 0.00213 0.00465 0.00676 -0.01001 D26 3.12354 0.00005 0.00049 0.00741 0.00788 3.13143 D27 0.00659 0.00026 -0.00573 0.00840 0.00271 0.00930 D28 3.13016 0.00023 0.00633 -0.00134 0.00499 3.13515 D29 -3.11805 0.00005 -0.00563 -0.00022 -0.00583 -3.12388 D30 0.00552 0.00002 0.00642 -0.00996 -0.00355 0.00197 D31 -3.12712 0.00008 0.00035 -0.00405 -0.00367 -3.13079 D32 -0.00667 0.00035 0.00024 0.00678 0.00702 0.00035 D33 -3.13345 -0.00011 0.00045 0.00149 0.00194 -3.13152 D34 -0.00089 -0.00006 0.00106 0.00330 0.00436 0.00347 D35 0.00941 -0.00005 0.00209 -0.00127 0.00082 0.01023 D36 -3.14121 0.00000 0.00270 0.00054 0.00324 -3.13797 D37 -0.00258 -0.00023 0.00109 -0.00667 -0.00559 -0.00816 D38 3.13779 -0.00028 -0.00049 -0.00401 -0.00451 3.13328 D39 -0.01615 0.00017 0.00789 -0.00162 0.00625 -0.00990 D40 -3.13593 0.00020 -0.00665 0.01022 0.00354 -3.13238 D41 -0.00214 -0.00037 -0.01012 0.00888 -0.00123 -0.00337 D42 -3.12431 -0.00038 -0.00763 -0.00474 -0.01236 -3.13667 D43 3.12157 -0.00041 0.00178 -0.00087 0.00094 3.12251 D44 -0.00061 -0.00042 0.00427 -0.01449 -0.01018 -0.01079 D45 -2.89996 -0.00034 0.00439 -0.00294 0.00144 -2.89852 D46 1.18689 -0.00032 0.00294 -0.00188 0.00104 1.18793 D47 -0.91622 -0.00022 0.00376 -0.00179 0.00197 -0.91425 D48 -0.77153 -0.00018 0.00455 -0.00120 0.00336 -0.76817 D49 -2.96787 -0.00016 0.00310 -0.00014 0.00296 -2.96491 D50 1.21221 -0.00007 0.00393 -0.00005 0.00389 1.21609 D51 1.27500 0.00001 0.00368 -0.00086 0.00282 1.27783 D52 -0.92133 0.00003 0.00223 0.00021 0.00242 -0.91891 D53 -3.02444 0.00012 0.00306 0.00030 0.00335 -3.02109 D54 2.87670 -0.00025 -0.00014 0.00745 0.00724 2.88395 D55 0.78692 0.00006 0.00039 0.00674 0.00711 0.79403 D56 -1.24015 -0.00025 0.00008 0.00431 0.00436 -1.23579 D57 0.44107 0.00003 -0.00595 -0.00584 -0.01181 0.42926 D58 2.57244 -0.00022 -0.00463 -0.00666 -0.01131 2.56113 D59 -1.55248 -0.00008 -0.00575 -0.00598 -0.01172 -1.56420 D60 -1.61027 0.00026 -0.00946 -0.00672 -0.01620 -1.62646 D61 0.52111 0.00001 -0.00814 -0.00754 -0.01570 0.50541 D62 2.67937 0.00015 -0.00926 -0.00685 -0.01611 2.66326 D63 2.48097 0.00003 -0.00686 -0.01427 -0.02114 2.45983 D64 -1.67085 -0.00021 -0.00554 -0.01509 -0.02064 -1.69149 D65 0.48742 -0.00007 -0.00666 -0.01441 -0.02105 0.46636 D66 2.14211 0.00013 0.00247 0.01318 0.01568 2.15779 D67 0.01456 0.00001 0.00671 0.01064 0.01734 0.03190 D68 -2.05863 -0.00000 0.00654 0.00967 0.01621 -2.04242 D69 -2.07770 0.00033 0.00467 0.02075 0.02544 -2.05225 D70 2.07794 0.00021 0.00891 0.01820 0.02709 2.10504 D71 0.00475 0.00020 0.00874 0.01723 0.02596 0.03072 D72 0.09026 0.00010 0.00447 0.01776 0.02225 0.11251 D73 -2.03728 -0.00002 0.00870 0.01521 0.02390 -2.01338 D74 2.17271 -0.00003 0.00853 0.01425 0.02277 2.19548 D75 -3.12392 -0.00022 0.02168 0.01279 0.03447 -3.08945 D76 1.22468 -0.00021 0.01870 0.01030 0.02900 1.25368 D77 -0.93302 0.00002 0.01858 0.01835 0.03693 -0.89609 D78 -1.06802 -0.00006 -0.00189 -0.00548 -0.00732 -1.07534 D79 -3.12339 0.00024 -0.00414 -0.00395 -0.00802 -3.13141 D80 1.02086 -0.00003 -0.00272 -0.00546 -0.00814 1.01272 D81 -2.02841 -0.00061 -0.00194 -0.05963 -0.06157 -2.08998 D82 1.08804 -0.00057 -0.00524 -0.04189 -0.04714 1.04090 D83 0.08846 -0.00024 -0.00665 -0.05637 -0.06302 0.02544 D84 -3.07828 -0.00020 -0.00995 -0.03864 -0.04859 -3.12686 D85 2.18555 -0.00024 -0.00668 -0.05448 -0.06115 2.12440 D86 -0.98118 -0.00020 -0.00998 -0.03674 -0.04672 -1.02790 D87 -0.50323 0.00001 -0.00471 -0.01129 -0.01599 -0.51922 D88 -2.67318 -0.00014 0.00098 -0.01115 -0.01016 -2.68334 D89 1.53367 -0.00018 -0.00132 -0.01254 -0.01387 1.51981 D90 -0.75504 0.00113 0.00638 0.03625 0.04263 -0.71241 D91 -2.96204 0.00153 0.00578 0.03542 0.04110 -2.92095 D92 1.44938 0.00090 0.00565 0.03698 0.04273 1.49212 D93 -2.59932 -0.00097 -0.00316 -0.02212 -0.02525 -2.62457 D94 1.47700 -0.00054 -0.00322 -0.02171 -0.02495 1.45205 D95 -0.75562 -0.00050 -0.00294 -0.02067 -0.02360 -0.77922 D96 2.58138 0.00103 0.00228 0.01727 0.01954 2.60091 D97 -1.46552 0.00062 0.00177 0.01678 0.01858 -1.44693 D98 0.79736 0.00042 0.00213 0.01581 0.01796 0.81532 Item Value Threshold Converged? Maximum Force 0.003073 0.002500 NO RMS Force 0.000596 0.001667 YES Maximum Displacement 0.169288 0.010000 NO RMS Displacement 0.035017 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.358430 0.000000 3 C 7.842041 5.063385 0.000000 4 C 2.673273 2.128759 6.826276 0.000000 5 C 2.312761 3.528084 8.169281 1.411944 0.000000 6 C 2.209604 2.208997 5.971547 1.395609 2.374309 7 C 6.427114 4.185817 1.518833 5.687195 6.971429 8 C 4.385710 3.689709 3.768049 4.316902 5.340619 9 C 5.883772 4.318092 2.508455 5.451287 6.603656 10 C 4.277954 2.587663 3.645590 3.595843 4.816229 11 N 3.541029 4.305264 9.198427 2.422330 1.350549 12 N 1.339278 4.437252 8.596176 2.376449 1.348752 13 N 1.340568 3.522080 6.531653 2.457395 2.829217 14 N 4.034154 1.312518 6.355093 1.385362 2.569305 15 N 3.545723 1.384398 4.704906 2.202893 3.517288 16 O 4.414733 4.801842 4.567550 5.077954 5.897510 17 O 9.272859 7.998945 3.786793 9.207682 10.313357 18 O 8.866162 7.022392 3.492840 8.318445 9.438399 19 O 8.613170 6.310895 1.450107 7.912999 9.192163 20 O 5.638734 2.867544 2.473703 4.512765 5.860020 21 O 6.804019 5.736961 3.008758 6.735578 7.794144 22 P 8.333483 6.649280 2.680641 7.954667 9.108848 23 H 1.089227 5.394850 8.494945 3.762036 3.274194 24 H 5.417737 1.081254 4.530079 3.185128 4.563831 25 H 8.448305 5.470956 1.091164 7.334360 8.706997 26 H 7.958312 4.808647 1.096061 6.668001 8.024833 27 H 6.592922 4.861109 2.151702 6.184012 7.402773 28 H 3.933094 3.577691 4.506816 3.875956 4.776175 29 H 6.120657 4.112381 2.667278 5.352891 6.524256 30 H 4.224176 3.267508 4.183046 3.969358 5.056710 31 H 3.841648 5.291698 10.126179 3.326222 2.042967 32 H 4.362779 4.130980 9.138490 2.641080 2.055549 33 H 3.558091 4.731834 5.389595 4.609442 5.255664 34 H 9.565854 8.583168 4.638061 9.658792 10.692330 6 7 8 9 10 6 C 0.000000 7 C 4.672278 0.000000 8 C 3.095039 2.397983 0.000000 9 C 4.385362 1.529064 1.534357 0.000000 10 C 2.470861 2.252903 1.577536 2.386410 0.000000 11 N 3.640439 8.098658 6.585208 7.762784 6.006084 12 N 2.663424 7.267711 5.351258 6.769338 5.072230 13 N 1.344254 5.098701 3.128669 4.628433 2.962785 14 N 2.293206 5.453486 4.616644 5.427843 3.669850 15 N 1.378346 3.504805 2.526853 3.482383 1.448410 16 O 3.716149 3.152344 1.403352 2.441025 2.457998 17 O 8.064300 4.058402 5.002828 3.772254 5.903059 18 O 7.452168 3.996053 4.699108 3.297261 5.622525 19 O 6.944555 2.386526 4.281425 2.836357 4.602662 20 O 3.652773 1.427986 2.436719 2.304930 1.423099 21 O 5.596176 2.440504 2.524162 1.428532 3.658054 22 P 6.929516 3.000427 3.980191 2.546601 4.833137 23 H 3.203107 7.034364 4.886918 6.411865 4.985193 24 H 3.235138 3.942995 4.063456 4.319733 2.910507 25 H 6.521831 2.190624 4.579203 3.478982 4.172313 26 H 5.990491 2.170781 4.047484 2.788240 3.914384 27 H 5.039771 1.099315 2.724557 2.157753 2.593666 28 H 2.805163 3.286771 1.095470 2.184256 2.208143 29 H 4.503773 2.144471 2.139624 1.099115 2.842714 30 H 2.749530 2.735608 2.169751 3.086905 1.098220 31 H 4.417265 8.982237 7.339156 8.581451 6.850613 32 H 4.009447 8.162583 6.881873 7.921866 6.184378 33 H 3.239116 3.919070 1.905916 3.253944 2.669302 34 H 8.511165 4.823035 5.421308 4.283507 6.500502 11 12 13 14 15 11 N 0.000000 12 N 2.322011 0.000000 13 N 4.178658 2.415926 0.000000 14 N 3.092851 3.724416 3.594776 0.000000 15 N 4.625129 4.021795 2.440289 2.254700 0.000000 16 O 7.221337 5.602552 3.241218 5.631002 3.482310 17 O 11.505964 10.319941 8.051886 9.170726 7.190285 18 O 10.458501 9.668190 7.724804 8.083617 6.538594 19 O 10.281681 9.482266 7.306997 7.574866 5.792313 20 O 6.919253 6.314504 4.351054 4.159279 2.345821 21 O 8.989799 7.803800 5.599255 6.814507 4.831983 22 P 10.231760 9.257218 7.106549 7.805410 5.981119 23 H 4.378470 2.057150 2.063490 5.122529 4.469514 24 H 5.224909 5.515734 4.503522 2.133275 2.149192 25 H 9.706704 9.180566 7.129025 6.778609 5.208262 26 H 8.950349 8.578907 6.704662 6.046249 4.701107 27 H 8.598489 7.556047 5.255301 6.099691 4.000737 28 H 5.971745 4.786324 2.849123 4.277069 2.545346 29 H 7.570161 6.839986 4.948694 5.164497 3.567941 30 H 6.295214 5.140646 2.927369 4.226805 2.075705 31 H 1.009686 2.508656 4.727579 4.098658 5.514867 32 H 1.009174 3.242519 4.795524 2.826870 4.746282 33 H 6.598969 4.808703 2.482297 5.371938 3.362860 34 H 11.885829 10.628006 8.409180 9.697195 7.738531 16 17 18 19 20 16 O 0.000000 17 O 4.997380 0.000000 18 O 5.325021 2.637518 0.000000 19 O 4.812692 2.449761 2.649784 0.000000 20 O 3.427099 5.471755 5.097753 3.686481 0.000000 21 O 2.786590 2.547471 2.624359 2.586581 3.592317 22 P 4.392037 1.613211 1.477089 1.624713 4.314014 23 H 4.621107 9.552456 9.333285 9.142513 6.393612 24 H 5.269947 7.798863 6.736298 5.871938 2.631189 25 H 5.280825 4.386638 4.417420 2.037461 2.873924 26 H 5.084552 4.380029 3.367610 2.099463 2.713981 27 H 2.978469 3.933093 4.550526 2.645837 2.085712 28 H 2.073839 5.647787 4.934155 5.017089 3.139086 29 H 3.309235 4.229972 2.988019 3.100063 2.602437 30 H 2.414944 6.206312 6.347921 5.059393 2.075901 31 H 7.864431 12.288202 11.271922 11.170141 7.838713 32 H 7.667442 11.689953 10.505172 10.294525 6.918170 33 H 0.975675 5.958288 6.200554 5.747351 3.900259 34 H 5.333698 0.974308 2.766778 3.328283 6.201883 21 22 23 24 25 21 O 0.000000 22 P 1.644290 0.000000 23 H 7.159130 8.754174 0.000000 24 H 5.740388 6.405231 6.437222 0.000000 25 H 3.960100 3.552945 9.119196 4.831319 0.000000 26 H 3.453296 3.023926 8.694057 4.161643 1.784354 27 H 2.640208 3.294957 7.081783 4.716796 2.489965 28 H 3.100383 4.514153 4.471969 4.096745 5.394106 29 H 2.074353 2.742695 6.747030 4.017092 3.712620 30 H 4.132765 5.370788 4.802304 3.652009 4.534346 31 H 9.753723 11.051064 4.484996 6.228624 10.653533 32 H 9.215032 10.341072 5.277844 4.910216 9.600780 33 H 3.721991 5.340748 3.677940 5.374659 6.065251 34 H 2.926419 2.157690 9.775801 8.448181 5.311695 26 27 28 29 30 26 H 0.000000 27 H 3.072647 0.000000 28 H 4.561036 3.775639 0.000000 29 H 2.490907 3.052389 2.311952 0.000000 30 H 4.661298 2.628671 2.932675 3.771113 0.000000 31 H 9.899933 9.440777 6.687438 8.415097 7.076495 32 H 8.800375 8.743608 6.293765 7.633747 6.562925 33 H 5.847794 3.764488 2.229162 3.993066 2.477442 34 H 5.129271 4.735027 5.940387 4.668087 6.828092 31 32 33 34 31 H 0.000000 32 H 1.751198 0.000000 33 H 7.167792 7.138962 0.000000 34 H 12.627148 12.110670 6.255662 0.000000 Framework group C1[X(C10H12N5O6P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.940296 1.979632 -0.252241 2 6 0 -2.087469 -1.956391 0.013584 3 6 0 2.930034 -1.781096 -0.643536 4 6 0 -3.737928 -0.635475 0.264139 5 6 0 -4.945574 0.047622 0.525972 6 6 0 -2.710175 0.144179 -0.268392 7 6 0 1.817526 -0.791351 -0.942844 8 6 0 0.296555 0.857588 -0.095513 9 6 0 1.648735 0.199618 0.209339 10 6 0 -0.375946 -0.277590 -0.960230 11 7 0 -6.030935 -0.568436 1.042156 12 7 0 -5.019247 1.365912 0.250626 13 7 0 -2.740476 1.459024 -0.546387 14 7 0 -3.330789 -1.948712 0.434061 15 7 0 -1.648704 -0.720266 -0.429177 16 8 0 0.434842 2.039673 -0.839118 17 8 0 5.292073 1.127944 -0.097587 18 8 0 4.367584 -0.088364 2.052395 19 8 0 4.136473 -1.007621 -0.422056 20 8 0 0.519986 -1.380945 -1.031809 21 8 0 2.778602 1.067602 0.312816 22 15 0 4.160824 0.233811 0.625774 23 1 0 -4.059594 3.043177 -0.454861 24 1 0 -1.434461 -2.817788 -0.012606 25 1 0 3.152446 -2.442253 -1.482608 26 1 0 2.696699 -2.383987 0.241579 27 1 0 2.054970 -0.239934 -1.863742 28 1 0 -0.279454 1.023257 0.821450 29 1 0 1.536028 -0.372035 1.141308 30 1 0 -0.544349 0.139211 -1.962230 31 1 0 -6.872021 -0.032970 1.201265 32 1 0 -6.004832 -1.553193 1.261259 33 1 0 -0.471368 2.389826 -0.929214 34 1 0 5.595382 1.840148 0.494057 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7688653 0.1213111 0.1135814 358 basis functions, 688 primitive gaussians, 358 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2065.5670720996 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -1454.80185414 A.U. after 11 cycles Convg = 0.7765D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005845182 RMS 0.000704816 Step number 8 out of a maximum of 204 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 1.00D+00 Eigenvalues --- 0.00226 0.00611 0.00869 0.01387 0.01730 Eigenvalues --- 0.01804 0.02092 0.02173 0.02233 0.02283 Eigenvalues --- 0.02313 0.02370 0.02383 0.02707 0.02879 Eigenvalues --- 0.02901 0.02986 0.03044 0.03847 0.04561 Eigenvalues --- 0.04702 0.04987 0.05100 0.05263 0.05372 Eigenvalues --- 0.05422 0.05643 0.05798 0.05976 0.06317 Eigenvalues --- 0.06667 0.07344 0.08201 0.10351 0.10959 Eigenvalues --- 0.11640 0.13637 0.13953 0.14346 0.15001 Eigenvalues --- 0.15734 0.15969 0.16000 0.16001 0.16003 Eigenvalues --- 0.16165 0.16292 0.17771 0.18714 0.19774 Eigenvalues --- 0.19946 0.21184 0.23064 0.23615 0.23823 Eigenvalues --- 0.24502 0.25000 0.25003 0.25174 0.26431 Eigenvalues --- 0.26505 0.27079 0.27398 0.33607 0.33636 Eigenvalues --- 0.33800 0.34251 0.34350 0.34649 0.36825 Eigenvalues --- 0.38234 0.39866 0.40292 0.41809 0.43249 Eigenvalues --- 0.44113 0.44762 0.49373 0.49962 0.50282 Eigenvalues --- 0.51020 0.51148 0.51892 0.53068 0.53351 Eigenvalues --- 0.53851 0.55788 0.56530 0.61048 0.63481 Eigenvalues --- 0.65594 0.75648 0.78978 0.82632 0.98251 Eigenvalues --- 1.023631000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.579 < 0.620 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.52295 -0.16154 -0.38805 -0.04458 0.07122 Cosine: 0.901 > 0.670 Length: 1.019 GDIIS step was calculated using 5 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.05535497 RMS(Int)= 0.00089276 Iteration 2 RMS(Cart)= 0.00162868 RMS(Int)= 0.00010626 Iteration 3 RMS(Cart)= 0.00000141 RMS(Int)= 0.00010626 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010626 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53087 0.00002 0.00076 -0.00046 0.00030 2.53117 R2 2.53331 -0.00009 0.00023 -0.00068 -0.00046 2.53285 R3 2.05834 -0.00094 -0.00285 -0.00087 -0.00372 2.05462 R4 2.48030 0.00015 0.00191 0.00018 0.00208 2.48238 R5 2.61613 -0.00041 -0.00251 -0.00083 -0.00330 2.61283 R6 2.04327 -0.00067 -0.00236 -0.00029 -0.00265 2.04063 R7 2.87018 -0.00055 0.00339 -0.00133 0.00209 2.87227 R8 2.74031 -0.00171 -0.00011 -0.00026 -0.00038 2.73993 R9 2.06200 -0.00000 -0.00010 -0.00004 -0.00014 2.06186 R10 2.07126 0.00012 -0.00061 0.00034 -0.00026 2.07099 R11 2.66819 -0.00007 -0.00061 -0.00013 -0.00074 2.66745 R12 2.63732 -0.00012 0.00065 0.00003 0.00067 2.63799 R13 2.61796 -0.00072 -0.00240 -0.00090 -0.00335 2.61461 R14 2.55217 -0.00043 -0.00219 -0.00038 -0.00257 2.54960 R15 2.54877 -0.00004 0.00042 -0.00035 0.00006 2.54884 R16 2.54027 0.00005 0.00047 -0.00001 0.00046 2.54073 R17 2.60470 -0.00071 -0.00072 -0.00085 -0.00152 2.60317 R18 2.88951 -0.00092 0.00382 -0.00166 0.00221 2.89172 R19 2.69850 -0.00045 0.00192 -0.00112 0.00085 2.69936 R20 2.07740 0.00021 -0.00014 0.00055 0.00040 2.07781 R21 2.89951 0.00004 0.00289 0.00133 0.00424 2.90375 R22 2.98111 0.00008 -0.00519 0.00007 -0.00517 2.97594 R23 2.65195 -0.00057 0.00027 -0.00271 -0.00243 2.64952 R24 2.07014 0.00009 -0.00067 0.00001 -0.00066 2.06948 R25 2.69953 -0.00145 -0.00113 -0.00049 -0.00160 2.69793 R26 2.07703 -0.00009 -0.00035 -0.00053 -0.00089 2.07614 R27 2.73710 -0.00016 0.00260 0.00135 0.00395 2.74105 R28 2.68927 -0.00003 0.00193 -0.00112 0.00077 2.69003 R29 2.07534 0.00015 -0.00037 0.00058 0.00021 2.07554 R30 1.90803 -0.00108 -0.00252 -0.00052 -0.00304 1.90499 R31 1.90706 -0.00107 -0.00251 -0.00050 -0.00301 1.90406 R32 1.84376 0.00058 0.00051 0.00152 0.00203 1.84579 R33 3.04853 -0.00585 0.00212 -0.00037 0.00175 3.05028 R34 1.84117 -0.00228 -0.00221 -0.00141 -0.00362 1.83755 R35 2.79129 -0.00057 -0.00068 -0.00030 -0.00098 2.79032 R36 3.07026 -0.00382 0.00008 -0.00060 -0.00053 3.06974 R37 3.10726 -0.00428 0.00227 0.00072 0.00296 3.11022 A1 2.24652 -0.00033 -0.00336 0.00170 -0.00173 2.24479 A2 2.01424 0.00012 0.00261 -0.00078 0.00174 2.01598 A3 2.02239 0.00021 0.00086 -0.00079 -0.00002 2.02238 A4 1.97954 -0.00014 0.00016 -0.00010 0.00006 1.97961 A5 2.19508 0.00004 -0.00301 0.00011 -0.00300 2.19208 A6 2.10852 0.00010 0.00313 -0.00005 0.00297 2.11149 A7 1.86702 -0.00048 -0.00030 -0.00439 -0.00487 1.86215 A8 1.97426 -0.00005 -0.00114 0.00066 -0.00036 1.97390 A9 1.94083 0.00030 0.00090 0.00252 0.00341 1.94424 A10 1.84529 0.00025 0.00037 0.00007 0.00049 1.84578 A11 1.92535 0.00008 -0.00012 0.00016 0.00010 1.92544 A12 1.90824 -0.00011 0.00020 0.00073 0.00094 1.90919 A13 2.01568 0.00004 0.00308 0.00010 0.00320 2.01888 A14 2.32846 0.00001 -0.00279 -0.00118 -0.00400 2.32447 A15 1.93900 -0.00005 -0.00022 0.00110 0.00084 1.93984 A16 2.13833 -0.00018 0.00052 -0.00057 -0.00006 2.13827 A17 2.07343 0.00003 -0.00062 0.00000 -0.00060 2.07282 A18 2.07143 0.00015 0.00011 0.00057 0.00067 2.07209 A19 2.22526 -0.00020 -0.00533 0.00021 -0.00517 2.22010 A20 1.83513 0.00010 0.00026 -0.00116 -0.00086 1.83428 A21 2.22267 0.00010 0.00515 0.00107 0.00613 2.22879 A22 1.93338 -0.00049 -0.00187 0.00099 -0.00083 1.93254 A23 1.99192 0.00011 0.00576 0.00083 0.00665 1.99857 A24 1.91106 -0.00002 -0.00451 -0.00163 -0.00609 1.90498 A25 1.78670 0.00042 -0.00107 0.00160 0.00043 1.78713 A26 1.90709 -0.00003 0.00400 -0.00216 0.00185 1.90893 A27 1.92962 0.00001 -0.00201 0.00044 -0.00157 1.92805 A28 1.74773 -0.00012 0.00220 -0.00091 0.00080 1.74853 A29 1.96021 -0.00000 0.00815 0.00152 0.00974 1.96996 A30 1.94113 0.00008 -0.00461 -0.00175 -0.00622 1.93490 A31 1.93659 -0.00006 0.00247 0.00007 0.00261 1.93920 A32 1.92143 0.00031 -0.00699 0.00205 -0.00486 1.91657 A33 1.94761 -0.00018 -0.00110 -0.00088 -0.00203 1.94558 A34 1.79824 -0.00007 0.00075 0.00052 0.00102 1.79926 A35 1.94020 -0.00030 -0.00027 -0.00107 -0.00129 1.93890 A36 1.88933 0.00011 -0.00014 -0.00118 -0.00129 1.88804 A37 2.03852 0.00027 0.00227 0.00043 0.00282 2.04134 A38 1.87668 0.00000 -0.00094 -0.00031 -0.00116 1.87552 A39 1.91315 -0.00001 -0.00166 0.00141 -0.00031 1.91283 A40 1.97529 0.00066 -0.00503 0.00236 -0.00249 1.97280 A41 1.89347 -0.00003 -0.00017 0.00064 0.00010 1.89357 A42 1.86752 -0.00023 0.00347 -0.00110 0.00245 1.86997 A43 1.91208 -0.00019 0.00216 -0.00062 0.00165 1.91373 A44 1.89206 -0.00016 0.00160 0.00184 0.00338 1.89545 A45 1.92293 -0.00006 -0.00213 -0.00330 -0.00530 1.91763 A46 2.08033 0.00006 0.00013 0.00019 0.00032 2.08065 A47 2.10286 -0.00008 0.00049 -0.00033 0.00015 2.10301 A48 2.09998 0.00001 -0.00060 0.00015 -0.00046 2.09953 A49 2.07207 0.00013 0.00103 -0.00082 0.00022 2.07229 A50 1.93334 0.00034 0.00523 -0.00116 0.00411 1.93745 A51 1.81795 0.00002 -0.00008 -0.00075 -0.00084 1.81711 A52 1.85314 0.00007 0.00008 0.00089 0.00081 1.85395 A53 2.30320 -0.00111 -0.00409 -0.00490 -0.00933 2.29387 A54 2.12681 0.00105 0.00435 0.00420 0.00818 2.13499 A55 1.83351 -0.00030 -0.00325 -0.00401 -0.00726 1.82625 A56 1.92961 -0.00040 0.00157 -0.00602 -0.00445 1.92516 A57 2.11593 0.00028 -0.00552 -0.00758 -0.01337 2.10256 A58 1.82224 -0.00022 -0.00366 -0.00777 -0.01181 1.81043 A59 1.95040 0.00021 -0.00281 -0.00667 -0.00976 1.94063 A60 2.04408 -0.00011 -0.00400 0.00123 -0.00283 2.04125 A61 1.71613 0.00020 0.00575 -0.00070 0.00515 1.72128 A62 1.79577 -0.00014 0.00472 -0.00203 0.00283 1.79860 A63 2.04692 -0.00037 -0.00205 0.00187 -0.00007 2.04685 A64 1.99555 -0.00001 -0.00167 0.00209 0.00052 1.99607 A65 1.82566 0.00052 -0.00136 -0.00359 -0.00509 1.82057 D1 0.00784 -0.00023 0.00033 -0.00786 -0.00751 0.00033 D2 3.14100 0.00037 -0.00224 0.01251 0.01026 -3.13193 D3 0.00100 0.00022 -0.00062 0.00605 0.00539 0.00640 D4 -3.13212 -0.00038 0.00196 -0.01440 -0.01244 3.13862 D5 -0.00264 0.00002 0.00562 -0.00176 0.00383 0.00118 D6 -3.13468 0.00007 -0.00589 0.00359 -0.00231 -3.13699 D7 0.00395 0.00004 -0.00839 0.00451 -0.00388 0.00007 D8 3.13607 0.00033 0.00803 0.02757 0.03540 -3.11172 D9 3.13651 -0.00001 0.00235 -0.00055 0.00190 3.13841 D10 -0.01455 0.00028 0.01877 0.02252 0.04118 0.02663 D11 -1.01416 0.00022 -0.00240 -0.00479 -0.00713 -1.02129 D12 -3.01948 -0.00006 -0.00341 -0.00799 -0.01129 -3.03077 D13 1.09032 -0.00014 -0.00138 -0.00790 -0.00930 1.08102 D14 -3.03881 0.00023 -0.00201 -0.00250 -0.00450 -3.04331 D15 1.23906 -0.00004 -0.00302 -0.00570 -0.00866 1.23040 D16 -0.93433 -0.00013 -0.00099 -0.00561 -0.00667 -0.94100 D17 1.08917 0.00019 -0.00221 -0.00589 -0.00810 1.08107 D18 -0.91615 -0.00009 -0.00321 -0.00909 -0.01226 -0.92841 D19 -3.08954 -0.00018 -0.00118 -0.00900 -0.01027 -3.09981 D20 0.89555 0.00031 0.01119 0.01847 0.02952 0.92507 D21 3.00432 0.00015 0.00994 0.01704 0.02688 3.03120 D22 -1.21763 0.00020 0.01034 0.01802 0.02833 -1.18930 D23 -3.14080 0.00003 -0.00233 0.00271 0.00038 -3.14042 D24 0.00064 -0.00001 0.00101 -0.00012 0.00089 0.00153 D25 -0.01001 0.00001 0.00381 0.00518 0.00900 -0.00101 D26 3.13143 -0.00004 0.00716 0.00235 0.00951 3.14094 D27 0.00930 0.00001 -0.00161 -0.00142 -0.00299 0.00631 D28 3.13515 0.00008 0.00056 0.00625 0.00681 -3.14122 D29 -3.12388 0.00003 -0.00635 -0.00334 -0.00970 -3.13358 D30 0.00197 0.00010 -0.00418 0.00434 0.00011 0.00208 D31 -3.13079 -0.00005 -0.00672 -0.00406 -0.01070 -3.14150 D32 0.00035 -0.00008 -0.00075 -0.00167 -0.00236 -0.00202 D33 -3.13152 -0.00015 -0.00030 -0.00321 -0.00351 -3.13503 D34 0.00347 -0.00013 0.00132 -0.00098 0.00033 0.00381 D35 0.01023 -0.00011 -0.00364 -0.00039 -0.00402 0.00621 D36 -3.13797 -0.00009 -0.00202 0.00185 -0.00017 -3.13814 D37 -0.00816 0.00010 -0.00054 0.00417 0.00366 -0.00450 D38 3.13328 0.00006 0.00268 0.00145 0.00415 3.13744 D39 -0.00990 -0.00011 0.00134 -0.00116 0.00016 -0.00974 D40 -3.13238 -0.00019 -0.00119 -0.01046 -0.01171 3.13909 D41 -0.00337 -0.00009 0.00715 -0.00509 0.00210 -0.00128 D42 -3.13667 -0.00032 -0.00718 -0.02523 -0.03265 3.11387 D43 3.12251 -0.00002 0.00913 0.00256 0.01183 3.13434 D44 -0.01079 -0.00026 -0.00519 -0.01758 -0.02291 -0.03370 D45 -2.89852 -0.00027 0.00150 0.00058 0.00206 -2.89645 D46 1.18793 -0.00038 -0.00157 0.00033 -0.00128 1.18665 D47 -0.91425 -0.00025 0.00074 -0.00000 0.00072 -0.91353 D48 -0.76817 -0.00013 0.00673 0.00298 0.00974 -0.75843 D49 -2.96491 -0.00024 0.00365 0.00273 0.00640 -2.95851 D50 1.21609 -0.00011 0.00596 0.00240 0.00839 1.22449 D51 1.27783 0.00008 0.00561 0.00337 0.00895 1.28678 D52 -0.91891 -0.00003 0.00253 0.00313 0.00561 -0.91330 D53 -3.02109 0.00010 0.00484 0.00280 0.00760 -3.01349 D54 2.88395 -0.00015 0.00782 0.01538 0.02292 2.90687 D55 0.79403 0.00011 0.00775 0.01273 0.02025 0.81428 D56 -1.23579 -0.00007 0.00458 0.01418 0.01858 -1.21721 D57 0.42926 -0.00007 -0.01639 -0.01776 -0.03413 0.39513 D58 2.56113 -0.00034 -0.01485 -0.01847 -0.03334 2.52779 D59 -1.56420 -0.00016 -0.01621 -0.01654 -0.03269 -1.59689 D60 -1.62646 0.00007 -0.02379 -0.01796 -0.04175 -1.66821 D61 0.50541 -0.00020 -0.02225 -0.01868 -0.04096 0.46445 D62 2.66326 -0.00003 -0.02361 -0.01675 -0.04031 2.62295 D63 2.45983 0.00025 -0.02507 -0.01658 -0.04168 2.41815 D64 -1.69149 -0.00002 -0.02353 -0.01730 -0.04088 -1.73237 D65 0.46636 0.00015 -0.02489 -0.01537 -0.04023 0.42613 D66 2.15779 0.00022 0.02164 0.02753 0.04921 2.20700 D67 0.03190 0.00005 0.02232 0.02631 0.04867 0.08057 D68 -2.04242 0.00027 0.02299 0.03048 0.05354 -1.98888 D69 -2.05225 0.00013 0.03316 0.02881 0.06194 -1.99031 D70 2.10504 -0.00004 0.03384 0.02759 0.06141 2.16645 D71 0.03072 0.00017 0.03451 0.03175 0.06628 0.09700 D72 0.11251 0.00008 0.02850 0.02918 0.05772 0.17023 D73 -2.01338 -0.00009 0.02918 0.02796 0.05719 -1.95619 D74 2.19548 0.00012 0.02986 0.03212 0.06206 2.25754 D75 -3.08945 -0.00029 0.04268 -0.00325 0.03927 -3.05018 D76 1.25368 -0.00011 0.03402 -0.00304 0.03112 1.28480 D77 -0.89609 -0.00034 0.04206 -0.00510 0.03697 -0.85911 D78 -1.07534 -0.00005 -0.00365 -0.00679 -0.01036 -1.08570 D79 -3.13141 0.00008 -0.00602 -0.00694 -0.01269 3.13908 D80 1.01272 -0.00011 -0.00507 -0.00801 -0.01297 0.99975 D81 -2.08998 -0.00033 -0.03708 -0.05272 -0.08963 -2.17961 D82 1.04090 -0.00001 -0.01854 -0.02666 -0.04505 0.99585 D83 0.02544 -0.00006 -0.03906 -0.05076 -0.09000 -0.06456 D84 -3.12686 0.00026 -0.02052 -0.02470 -0.04542 3.11091 D85 2.12440 -0.00034 -0.03942 -0.05402 -0.09342 2.03098 D86 -1.02790 -0.00003 -0.02088 -0.02796 -0.04883 -1.07674 D87 -0.51922 0.00009 -0.01977 -0.02408 -0.04379 -0.56300 D88 -2.68334 -0.00059 -0.01483 -0.02702 -0.04182 -2.72517 D89 1.51981 -0.00023 -0.01683 -0.02688 -0.04375 1.47606 D90 -0.71241 0.00107 0.03065 0.04759 0.07824 -0.63417 D91 -2.92095 0.00145 0.03127 0.04507 0.07608 -2.84486 D92 1.49212 0.00087 0.02956 0.04949 0.07931 1.57143 D93 -2.62457 -0.00066 -0.02147 -0.02395 -0.04531 -2.66988 D94 1.45205 -0.00047 -0.01946 -0.02603 -0.04557 1.40648 D95 -0.77922 -0.00063 -0.01476 -0.02713 -0.04187 -0.82110 D96 2.60091 0.00072 0.01843 0.01685 0.03525 2.63616 D97 -1.44693 0.00047 0.01578 0.01824 0.03411 -1.41282 D98 0.81532 0.00040 0.01094 0.01929 0.03032 0.84564 Item Value Threshold Converged? Maximum Force 0.005845 0.002500 NO RMS Force 0.000705 0.001667 YES Maximum Displacement 0.219758 0.010000 NO RMS Displacement 0.055730 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.359076 0.000000 3 C 7.848190 5.117246 0.000000 4 C 2.672694 2.127493 6.860609 0.000000 5 C 2.313077 3.526045 8.200423 1.411552 0.000000 6 C 2.212734 2.207624 5.986886 1.395966 2.376671 7 C 6.425224 4.205120 1.519940 5.695928 6.979391 8 C 4.363205 3.712562 3.771838 4.322126 5.344503 9 C 5.870458 4.384671 2.509606 5.488776 6.636064 10 C 4.294272 2.582588 3.645498 3.599386 4.823449 11 N 3.540333 4.300664 9.236987 2.420761 1.349191 12 N 1.339435 4.436262 8.614336 2.375713 1.348786 13 N 1.340326 3.522250 6.533426 2.454797 2.827611 14 N 4.032598 1.313617 6.410507 1.383591 2.565106 15 N 3.549104 1.382652 4.730530 2.201816 3.517201 16 O 4.339252 4.788404 4.599605 5.033107 5.845414 17 O 9.252243 8.069948 3.798700 9.247441 10.347008 18 O 8.822722 7.101213 3.459281 8.359581 9.474990 19 O 8.599625 6.371825 1.449907 7.947037 9.221629 20 O 5.652424 2.861252 2.480326 4.512980 5.862483 21 O 6.772865 5.800709 3.007016 6.768301 7.821787 22 P 8.305648 6.722244 2.670118 7.994241 9.143163 23 H 1.087259 5.393439 8.488000 3.759521 3.273363 24 H 5.417882 1.079853 4.603445 3.181853 4.559201 25 H 8.457329 5.491597 1.091091 7.348788 8.720724 26 H 7.979870 4.913059 1.095922 6.739696 8.090453 27 H 6.584430 4.840831 2.148369 6.164355 7.385254 28 H 3.919739 3.605130 4.492355 3.893955 4.797096 29 H 6.123070 4.234277 2.666389 5.432559 6.595124 30 H 4.282377 3.239135 4.151196 3.977255 5.076120 31 H 3.840788 5.285866 10.160544 3.323406 2.040616 32 H 4.360696 4.125275 9.185066 2.638923 2.053094 33 H 3.461392 4.693844 5.421914 4.535264 5.172358 34 H 9.584254 8.677762 4.639761 9.730902 10.762531 6 7 8 9 10 6 C 0.000000 7 C 4.671225 0.000000 8 C 3.078795 2.401629 0.000000 9 C 4.391284 1.530233 1.536600 0.000000 10 C 2.477601 2.243218 1.574799 2.386793 0.000000 11 N 3.640907 8.108628 6.596064 7.808541 6.009217 12 N 2.666455 7.270693 5.342827 6.778836 5.084573 13 N 1.344499 5.094116 3.094734 4.604697 2.980034 14 N 2.292703 5.473238 4.639808 5.495636 3.669108 15 N 1.377541 3.510326 2.524166 3.506498 1.450500 16 O 3.658628 3.187547 1.402065 2.449802 2.456839 17 O 8.071227 4.081728 5.021752 3.780255 5.910316 18 O 7.440406 3.967997 4.676282 3.270587 5.594779 19 O 6.949225 2.382962 4.282215 2.835730 4.591868 20 O 3.657630 1.428439 2.434850 2.306603 1.423505 21 O 5.591224 2.439717 2.527568 1.427684 3.648207 22 P 6.928654 2.995278 3.978511 2.538863 4.821699 23 H 3.203637 7.025668 4.851341 6.376256 5.001349 24 H 3.233216 3.972920 4.097029 4.406293 2.902901 25 H 6.530141 2.191299 4.583011 3.480262 4.166696 26 H 6.030574 2.174090 4.051350 2.788144 3.932208 27 H 5.021853 1.099529 2.734395 2.160296 2.571540 28 H 2.792955 3.274504 1.095121 2.181502 2.201887 29 H 4.537113 2.144187 2.140366 1.098645 2.860964 30 H 2.779946 2.698749 2.169301 3.063900 1.098330 31 H 4.417284 8.990078 7.346682 8.620973 6.854593 32 H 4.008249 8.174991 6.898549 7.980305 6.183225 33 H 3.161406 3.955951 1.900501 3.256882 2.679316 34 H 8.550642 4.859702 5.475514 4.312542 6.537423 11 12 13 14 15 11 N 0.000000 12 N 2.321330 0.000000 13 N 4.175739 2.414845 0.000000 14 N 3.086250 3.721033 3.592913 0.000000 15 N 4.622445 4.023410 2.443470 2.254178 0.000000 16 O 7.173869 5.537824 3.162123 5.607452 3.452959 17 O 11.557411 10.325233 8.026076 9.245652 7.217400 18 O 10.525585 9.664413 7.666955 8.174956 6.546741 19 O 10.325561 9.489518 7.286966 7.639922 5.811818 20 O 6.916295 6.322865 4.366218 4.155319 2.349235 21 O 9.036012 7.802235 5.556954 6.882809 4.846950 22 P 10.287594 9.259969 7.068572 7.884981 5.999557 23 H 4.377363 2.056810 2.061670 5.118972 4.470966 24 H 5.216631 5.513010 4.504298 2.131444 2.148224 25 H 9.720483 9.191834 7.137122 6.800776 5.220376 26 H 9.030402 8.621471 6.718685 6.152768 4.756192 27 H 8.577126 7.543207 5.247675 6.080016 3.983335 28 H 6.002853 4.792869 2.815459 4.312133 2.539714 29 H 7.661989 6.875800 4.937392 5.289131 3.624598 30 H 6.302406 5.180953 2.994538 4.209202 2.080052 31 H 1.008079 2.507734 4.724446 4.090569 5.511635 32 H 1.007583 3.240397 4.791233 2.819784 4.741761 33 H 6.517162 4.717368 2.384184 5.317007 3.320888 34 H 11.974271 10.672522 8.419537 9.799538 7.792627 16 17 18 19 20 16 O 0.000000 17 O 5.038491 0.000000 18 O 5.314383 2.635609 0.000000 19 O 4.834596 2.455691 2.649053 0.000000 20 O 3.452812 5.493742 5.063524 3.688074 0.000000 21 O 2.791927 2.552300 2.625713 2.582508 3.591759 22 P 4.405231 1.614138 1.476572 1.624435 4.308258 23 H 4.535105 9.503411 9.253069 9.108211 6.407939 24 H 5.274902 7.895443 6.848778 5.958128 2.621787 25 H 5.321698 4.410445 4.389170 2.037601 2.877468 26 H 5.107637 4.369405 3.308705 2.099251 2.730058 27 H 3.032566 3.967873 4.533287 2.631908 2.085160 28 H 2.071045 5.667784 4.907408 5.012561 3.110909 29 H 3.306430 4.220852 2.942763 3.101946 2.607278 30 H 2.419946 6.176942 6.292736 5.005167 2.072584 31 H 7.812258 12.332346 11.330403 11.208038 7.836295 32 H 7.626788 11.758771 10.598926 10.352706 6.910433 33 H 0.976750 5.998896 6.175849 5.769125 3.929488 34 H 5.421308 0.972392 2.738446 3.321289 6.236819 21 22 23 24 25 21 O 0.000000 22 P 1.645856 0.000000 23 H 7.099062 8.696352 0.000000 24 H 5.827776 6.506754 6.435653 0.000000 25 H 3.960018 3.548211 9.123568 4.860396 0.000000 26 H 3.447172 2.998272 8.695010 4.298368 1.784777 27 H 2.638838 3.294087 7.075306 4.699951 2.487523 28 H 3.116127 4.512778 4.441916 4.129708 5.377266 29 H 2.073038 2.725157 6.717932 4.166397 3.710919 30 H 4.088676 5.323701 4.871508 3.608060 4.498069 31 H 9.792967 11.099382 4.484717 6.219002 10.665590 32 H 9.278006 10.416695 5.274992 4.900316 9.615623 33 H 3.723408 5.347874 3.579683 5.354757 6.110672 34 H 2.966772 2.154127 9.766298 8.562013 5.322988 26 27 28 29 30 26 H 0.000000 27 H 3.072169 0.000000 28 H 4.540860 3.777575 0.000000 29 H 2.488521 3.052952 2.298465 0.000000 30 H 4.653619 2.568358 2.947147 3.770026 0.000000 31 H 9.973137 9.419750 6.715887 8.497317 7.089461 32 H 8.895505 8.718977 6.330702 7.745869 6.556404 33 H 5.867462 3.827697 2.207986 3.978898 2.529429 34 H 5.096770 4.796209 5.995804 4.663352 6.839148 31 32 33 34 31 H 0.000000 32 H 1.748196 0.000000 33 H 7.082199 7.061851 0.000000 34 H 12.710385 12.214191 6.342008 0.000000 Framework group C1[X(C10H12N5O6P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.902451 -2.003600 -0.245125 2 6 0 2.136021 1.972419 0.024213 3 6 0 -2.946964 1.815976 -0.545864 4 6 0 3.760809 0.618306 0.253716 5 6 0 4.963424 -0.082986 0.486928 6 6 0 2.701225 -0.145318 -0.239115 7 6 0 -1.816458 0.855911 -0.878204 8 6 0 -0.296983 -0.829400 -0.091600 9 6 0 -1.666022 -0.203127 0.216064 10 6 0 0.366462 0.340344 -0.911070 11 7 0 6.073095 0.518700 0.963289 12 7 0 5.005401 -1.405076 0.223230 13 7 0 2.703779 -1.463218 -0.505215 14 7 0 3.389967 1.941550 0.414415 15 7 0 1.657067 0.741397 -0.384339 16 8 0 -0.392485 -1.995851 -0.863647 17 8 0 -5.308722 -1.135805 -0.172755 18 8 0 -4.386247 -0.002683 2.020761 19 8 0 -4.148236 1.014955 -0.413421 20 8 0 -0.519721 1.454355 -0.906060 21 8 0 -2.790169 -1.082963 0.237534 22 15 0 -4.177371 -0.267481 0.583222 23 1 0 3.991960 -3.071171 -0.430629 24 1 0 1.505268 2.848685 0.004453 25 1 0 -3.152681 2.528405 -1.346242 26 1 0 -2.748422 2.360841 0.384054 27 1 0 -2.032691 0.362061 -1.836494 28 1 0 0.268070 -1.003860 0.830120 29 1 0 -1.582969 0.312291 1.182742 30 1 0 0.504717 -0.022117 -1.938609 31 1 0 6.907134 -0.029246 1.105970 32 1 0 6.070611 1.504387 1.172187 33 1 0 0.522348 -2.334432 -0.913475 34 1 0 -5.657087 -1.824313 0.418976 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7797327 0.1210298 0.1127248 358 basis functions, 688 primitive gaussians, 358 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2065.3297057448 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -1454.80230458 A.U. after 16 cycles Convg = 0.6720D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007126776 RMS 0.000744218 Step number 9 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.37D+00 RLast= 3.52D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00149 0.00621 0.00882 0.01457 0.01695 Eigenvalues --- 0.01760 0.02094 0.02188 0.02232 0.02275 Eigenvalues --- 0.02304 0.02372 0.02391 0.02750 0.02834 Eigenvalues --- 0.02905 0.02910 0.03036 0.03851 0.04485 Eigenvalues --- 0.04713 0.04922 0.05059 0.05287 0.05357 Eigenvalues --- 0.05445 0.05624 0.05795 0.05987 0.06283 Eigenvalues --- 0.06635 0.07358 0.08235 0.10370 0.10981 Eigenvalues --- 0.11626 0.13562 0.13966 0.14321 0.14933 Eigenvalues --- 0.15709 0.16000 0.16001 0.16003 0.16066 Eigenvalues --- 0.16180 0.16221 0.17971 0.18738 0.19704 Eigenvalues --- 0.19952 0.21012 0.23144 0.23649 0.23782 Eigenvalues --- 0.24832 0.25000 0.25002 0.25240 0.26491 Eigenvalues --- 0.26607 0.27128 0.27391 0.33603 0.33640 Eigenvalues --- 0.33819 0.34269 0.34353 0.34650 0.36716 Eigenvalues --- 0.38175 0.39863 0.40673 0.41764 0.43265 Eigenvalues --- 0.44110 0.44960 0.49294 0.49927 0.50288 Eigenvalues --- 0.50932 0.51148 0.51193 0.52364 0.53195 Eigenvalues --- 0.53758 0.55866 0.56593 0.61048 0.63355 Eigenvalues --- 0.64972 0.73548 0.80641 0.84494 0.98626 Eigenvalues --- 1.060221000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.696 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.94024 -0.94024 Cosine: 0.696 > 0.500 Length: 1.438 GDIIS step was calculated using 2 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.09640464 RMS(Int)= 0.00259946 Iteration 2 RMS(Cart)= 0.00468900 RMS(Int)= 0.00034800 Iteration 3 RMS(Cart)= 0.00001045 RMS(Int)= 0.00034798 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034798 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53117 -0.00020 0.00028 -0.00025 0.00003 2.53119 R2 2.53285 -0.00002 -0.00043 0.00012 -0.00030 2.53254 R3 2.05462 0.00032 -0.00350 0.00012 -0.00337 2.05125 R4 2.48238 -0.00054 0.00195 -0.00001 0.00190 2.48428 R5 2.61283 0.00074 -0.00310 0.00040 -0.00255 2.61028 R6 2.04063 0.00032 -0.00249 0.00028 -0.00221 2.03842 R7 2.87227 -0.00088 0.00197 -0.00059 0.00142 2.87370 R8 2.73993 -0.00097 -0.00036 -0.00075 -0.00112 2.73881 R9 2.06186 0.00006 -0.00013 0.00019 0.00006 2.06193 R10 2.07099 0.00015 -0.00025 0.00006 -0.00019 2.07080 R11 2.66745 0.00026 -0.00070 0.00066 -0.00005 2.66740 R12 2.63799 -0.00023 0.00063 -0.00006 0.00052 2.63851 R13 2.61461 0.00046 -0.00315 -0.00024 -0.00357 2.61104 R14 2.54960 0.00076 -0.00241 0.00034 -0.00207 2.54753 R15 2.54884 -0.00011 0.00006 0.00009 0.00013 2.54896 R16 2.54073 0.00014 0.00044 0.00106 0.00152 2.54225 R17 2.60317 -0.00009 -0.00143 -0.00029 -0.00157 2.60161 R18 2.89172 -0.00092 0.00208 0.00061 0.00272 2.89444 R19 2.69936 -0.00060 0.00080 -0.00073 0.00025 2.69961 R20 2.07781 0.00021 0.00038 0.00068 0.00106 2.07887 R21 2.90375 0.00004 0.00399 0.00390 0.00787 2.91162 R22 2.97594 0.00064 -0.00486 -0.00036 -0.00540 2.97054 R23 2.64952 -0.00031 -0.00229 -0.00099 -0.00328 2.64624 R24 2.06948 0.00036 -0.00062 0.00104 0.00042 2.06990 R25 2.69793 -0.00050 -0.00151 -0.00054 -0.00202 2.69591 R26 2.07614 0.00004 -0.00083 -0.00003 -0.00087 2.07527 R27 2.74105 -0.00119 0.00371 -0.00209 0.00162 2.74267 R28 2.69003 -0.00015 0.00072 0.00022 0.00086 2.69089 R29 2.07554 0.00033 0.00020 0.00129 0.00149 2.07703 R30 1.90499 0.00039 -0.00285 0.00001 -0.00284 1.90215 R31 1.90406 0.00041 -0.00283 0.00006 -0.00277 1.90129 R32 1.84579 0.00058 0.00191 0.00233 0.00424 1.85003 R33 3.05028 -0.00713 0.00165 -0.00643 -0.00478 3.04550 R34 1.83755 -0.00045 -0.00340 -0.00131 -0.00472 1.83284 R35 2.79032 0.00049 -0.00092 0.00024 -0.00067 2.78964 R36 3.06974 -0.00330 -0.00049 -0.00384 -0.00427 3.06547 R37 3.11022 -0.00527 0.00278 -0.00500 -0.00227 3.10795 A1 2.24479 0.00012 -0.00163 -0.00023 -0.00204 2.24276 A2 2.01598 -0.00019 0.00164 -0.00011 0.00128 2.01726 A3 2.02238 0.00007 -0.00001 0.00074 0.00048 2.02286 A4 1.97961 -0.00020 0.00006 -0.00088 -0.00064 1.97897 A5 2.19208 0.00042 -0.00282 0.00152 -0.00151 2.19058 A6 2.11149 -0.00022 0.00279 -0.00059 0.00200 2.11350 A7 1.86215 -0.00079 -0.00458 -0.00566 -0.01080 1.85135 A8 1.97390 0.00010 -0.00034 0.00052 0.00049 1.97439 A9 1.94424 0.00023 0.00321 0.00142 0.00454 1.94878 A10 1.84578 0.00036 0.00046 0.00271 0.00344 1.84922 A11 1.92544 0.00026 0.00009 0.00137 0.00156 1.92700 A12 1.90919 -0.00015 0.00089 -0.00036 0.00046 1.90965 A13 2.01888 -0.00049 0.00301 -0.00059 0.00243 2.02131 A14 2.32447 0.00051 -0.00376 0.00057 -0.00322 2.32125 A15 1.93984 -0.00003 0.00079 0.00003 0.00073 1.94057 A16 2.13827 -0.00027 -0.00006 -0.00106 -0.00112 2.13714 A17 2.07282 0.00017 -0.00057 0.00059 0.00003 2.07286 A18 2.07209 0.00010 0.00063 0.00047 0.00109 2.07318 A19 2.22010 0.00054 -0.00486 -0.00005 -0.00499 2.21510 A20 1.83428 0.00002 -0.00081 -0.00028 -0.00086 1.83341 A21 2.22879 -0.00057 0.00576 0.00029 0.00587 2.23467 A22 1.93254 -0.00032 -0.00078 -0.00017 -0.00112 1.93142 A23 1.99857 0.00006 0.00625 0.00661 0.01318 2.01174 A24 1.90498 0.00011 -0.00572 -0.00315 -0.00873 1.89624 A25 1.78713 0.00040 0.00040 0.00114 0.00125 1.78838 A26 1.90893 -0.00025 0.00174 -0.00390 -0.00233 1.90661 A27 1.92805 -0.00001 -0.00148 -0.00069 -0.00212 1.92593 A28 1.74853 -0.00021 0.00075 -0.00005 -0.00089 1.74764 A29 1.96996 -0.00002 0.00916 0.00475 0.01426 1.98422 A30 1.93490 0.00004 -0.00585 -0.00391 -0.00929 1.92562 A31 1.93920 -0.00008 0.00245 0.00018 0.00308 1.94228 A32 1.91657 0.00039 -0.00457 0.00028 -0.00393 1.91265 A33 1.94558 -0.00011 -0.00191 -0.00119 -0.00337 1.94221 A34 1.79926 0.00007 0.00096 0.00229 0.00242 1.80168 A35 1.93890 -0.00036 -0.00121 -0.00294 -0.00410 1.93480 A36 1.88804 0.00010 -0.00121 -0.00022 -0.00131 1.88673 A37 2.04134 0.00026 0.00265 0.00276 0.00590 2.04724 A38 1.87552 -0.00005 -0.00109 -0.00029 -0.00112 1.87440 A39 1.91283 -0.00001 -0.00029 -0.00152 -0.00197 1.91087 A40 1.97280 0.00078 -0.00234 0.00132 -0.00039 1.97241 A41 1.89357 -0.00020 0.00010 -0.00144 -0.00270 1.89087 A42 1.86997 -0.00042 0.00230 -0.00378 -0.00134 1.86863 A43 1.91373 -0.00017 0.00155 0.00262 0.00460 1.91833 A44 1.89545 -0.00012 0.00318 0.00201 0.00495 1.90039 A45 1.91763 0.00012 -0.00499 -0.00093 -0.00553 1.91209 A46 2.08065 0.00005 0.00030 0.00044 0.00074 2.08138 A47 2.10301 -0.00012 0.00014 -0.00066 -0.00053 2.10248 A48 2.09953 0.00007 -0.00043 0.00022 -0.00021 2.09932 A49 2.07229 0.00001 0.00021 -0.00001 0.00022 2.07251 A50 1.93745 -0.00036 0.00386 0.00035 0.00431 1.94176 A51 1.81711 0.00016 -0.00079 0.00052 -0.00032 1.81678 A52 1.85395 0.00004 0.00076 0.00062 0.00088 1.85483 A53 2.29387 -0.00037 -0.00877 -0.00472 -0.01454 2.27932 A54 2.13499 0.00032 0.00770 0.00321 0.00965 2.14464 A55 1.82625 0.00020 -0.00683 -0.00064 -0.00747 1.81878 A56 1.92516 -0.00034 -0.00419 -0.00266 -0.00684 1.91832 A57 2.10256 0.00051 -0.01257 -0.00708 -0.02072 2.08185 A58 1.81043 0.00005 -0.01111 -0.00686 -0.01925 1.79118 A59 1.94063 0.00034 -0.00918 -0.00506 -0.01504 1.92559 A60 2.04125 0.00027 -0.00266 -0.00006 -0.00278 2.03847 A61 1.72128 -0.00002 0.00484 0.00405 0.00906 1.73034 A62 1.79860 -0.00058 0.00266 -0.00066 0.00217 1.80077 A63 2.04685 -0.00027 -0.00006 -0.00039 -0.00020 2.04664 A64 1.99607 0.00014 0.00049 0.00135 0.00208 1.99815 A65 1.82057 0.00042 -0.00479 -0.00447 -0.01015 1.81042 D1 0.00033 0.00019 -0.00706 0.02129 0.01420 0.01453 D2 -3.13193 -0.00027 0.00965 -0.03290 -0.02329 3.12797 D3 0.00640 -0.00020 0.00507 -0.02260 -0.01758 -0.01119 D4 3.13862 0.00026 -0.01170 0.03175 0.02001 -3.12455 D5 0.00118 0.00006 0.00360 0.01086 0.01441 0.01559 D6 -3.13699 0.00002 -0.00217 -0.00482 -0.00724 3.13896 D7 0.00007 -0.00008 -0.00365 -0.01733 -0.02101 -0.02094 D8 -3.11172 0.00014 0.03328 0.01724 0.04976 -3.06196 D9 3.13841 -0.00004 0.00179 -0.00246 -0.00043 3.13798 D10 0.02663 0.00019 0.03872 0.03212 0.07033 0.09696 D11 -1.02129 0.00026 -0.00671 -0.00519 -0.01167 -1.03296 D12 -3.03077 -0.00006 -0.01062 -0.01071 -0.02090 -3.05167 D13 1.08102 -0.00018 -0.00875 -0.01215 -0.02079 1.06023 D14 -3.04331 0.00026 -0.00423 -0.00525 -0.00945 -3.05276 D15 1.23040 -0.00006 -0.00815 -0.01076 -0.01868 1.21172 D16 -0.94100 -0.00017 -0.00627 -0.01221 -0.01857 -0.95957 D17 1.08107 0.00021 -0.00762 -0.00627 -0.01397 1.06710 D18 -0.92841 -0.00011 -0.01153 -0.01178 -0.02320 -0.95161 D19 -3.09981 -0.00023 -0.00966 -0.01322 -0.02309 -3.12290 D20 0.92507 0.00016 0.02776 0.01997 0.04726 0.97233 D21 3.03120 0.00006 0.02527 0.01911 0.04414 3.07534 D22 -1.18930 0.00022 0.02663 0.02094 0.04748 -1.14182 D23 -3.14042 -0.00004 0.00036 -0.00585 -0.00550 3.13726 D24 0.00153 -0.00006 0.00084 -0.00398 -0.00313 -0.00160 D25 -0.00101 -0.00005 0.00846 0.00072 0.00925 0.00823 D26 3.14094 -0.00008 0.00894 0.00260 0.01162 -3.13063 D27 0.00631 0.00005 -0.00282 0.00122 -0.00164 0.00466 D28 -3.14122 -0.00004 0.00641 -0.00473 0.00170 -3.13952 D29 -3.13358 0.00006 -0.00912 -0.00392 -0.01321 3.13640 D30 0.00208 -0.00003 0.00010 -0.00987 -0.00986 -0.00778 D31 -3.14150 -0.00000 -0.01007 -0.00666 -0.01668 3.12501 D32 -0.00202 -0.00002 -0.00222 -0.00031 -0.00244 -0.00445 D33 -3.13503 -0.00009 -0.00330 -0.00162 -0.00491 -3.13994 D34 0.00381 -0.00008 0.00031 0.00070 0.00102 0.00483 D35 0.00621 -0.00006 -0.00378 -0.00350 -0.00729 -0.00108 D36 -3.13814 -0.00005 -0.00016 -0.00118 -0.00135 -3.13950 D37 -0.00450 -0.00004 0.00344 -0.00574 -0.00227 -0.00677 D38 3.13744 -0.00006 0.00390 -0.00393 0.00001 3.13745 D39 -0.00974 0.00007 0.00015 0.01058 0.01081 0.00107 D40 3.13909 0.00018 -0.01101 0.01784 0.00674 -3.13735 D41 -0.00128 0.00006 0.00197 0.01553 0.01758 0.01630 D42 3.11387 -0.00015 -0.03069 -0.01531 -0.04688 3.06699 D43 3.13434 -0.00002 0.01113 0.00954 0.02092 -3.12792 D44 -0.03370 -0.00023 -0.02154 -0.02130 -0.04353 -0.07723 D45 -2.89645 -0.00016 0.00194 0.00281 0.00474 -2.89172 D46 1.18665 -0.00031 -0.00120 -0.00035 -0.00165 1.18501 D47 -0.91353 -0.00014 0.00067 0.00344 0.00407 -0.90946 D48 -0.75843 -0.00002 0.00916 0.01120 0.02050 -0.73793 D49 -2.95851 -0.00017 0.00602 0.00805 0.01412 -2.94439 D50 1.22449 -0.00000 0.00789 0.01184 0.01984 1.24433 D51 1.28678 0.00007 0.00842 0.00933 0.01772 1.30450 D52 -0.91330 -0.00009 0.00527 0.00617 0.01133 -0.90196 D53 -3.01349 0.00008 0.00715 0.00997 0.01705 -2.99643 D54 2.90687 -0.00006 0.02155 0.01682 0.03751 2.94439 D55 0.81428 0.00005 0.01904 0.01287 0.03115 0.84544 D56 -1.21721 0.00013 0.01747 0.01705 0.03409 -1.18312 D57 0.39513 -0.00011 -0.03209 -0.02892 -0.06097 0.33416 D58 2.52779 -0.00036 -0.03135 -0.02930 -0.06084 2.46696 D59 -1.59689 -0.00023 -0.03073 -0.02958 -0.06014 -1.65703 D60 -1.66821 0.00012 -0.03926 -0.03115 -0.07030 -1.73852 D61 0.46445 -0.00014 -0.03851 -0.03152 -0.07017 0.39428 D62 2.62295 -0.00000 -0.03790 -0.03181 -0.06947 2.55348 D63 2.41815 0.00024 -0.03919 -0.03013 -0.06939 2.34876 D64 -1.73237 -0.00001 -0.03844 -0.03051 -0.06926 -1.80163 D65 0.42613 0.00012 -0.03783 -0.03079 -0.06856 0.35757 D66 2.20700 0.00015 0.04627 0.04143 0.08777 2.29477 D67 0.08057 -0.00001 0.04577 0.03826 0.08410 0.16467 D68 -1.98888 0.00018 0.05034 0.04220 0.09278 -1.89610 D69 -1.99031 -0.00002 0.05824 0.04696 0.10510 -1.88521 D70 2.16645 -0.00018 0.05774 0.04378 0.10143 2.26787 D71 0.09700 0.00001 0.06232 0.04772 0.11011 0.20710 D72 0.17023 0.00006 0.05427 0.04577 0.10016 0.27039 D73 -1.95619 -0.00010 0.05377 0.04259 0.09649 -1.85971 D74 2.25754 0.00009 0.05835 0.04653 0.10517 2.36270 D75 -3.05018 -0.00064 0.03692 -0.02135 0.01494 -3.03524 D76 1.28480 -0.00032 0.02926 -0.02416 0.00571 1.29051 D77 -0.85911 -0.00069 0.03476 -0.02381 0.01097 -0.84815 D78 -1.08570 -0.00009 -0.00974 -0.00749 -0.01697 -1.10266 D79 3.13908 -0.00008 -0.01193 -0.01018 -0.02114 3.11794 D80 0.99975 -0.00020 -0.01220 -0.01059 -0.02241 0.97734 D81 -2.17961 -0.00027 -0.08427 -0.06917 -0.15290 -2.33251 D82 0.99585 -0.00001 -0.04235 -0.02981 -0.07176 0.92410 D83 -0.06456 -0.00012 -0.08462 -0.06825 -0.15334 -0.21790 D84 3.11091 0.00014 -0.04270 -0.02889 -0.07219 3.03871 D85 2.03098 -0.00015 -0.08784 -0.06660 -0.15430 1.87668 D86 -1.07674 0.00011 -0.04592 -0.02724 -0.07316 -1.14989 D87 -0.56300 0.00017 -0.04117 -0.03236 -0.07318 -0.63618 D88 -2.72517 -0.00056 -0.03932 -0.03474 -0.07388 -2.79904 D89 1.47606 -0.00038 -0.04113 -0.03825 -0.07937 1.39669 D90 -0.63417 0.00100 0.07356 0.06518 0.13875 -0.49542 D91 -2.84486 0.00120 0.07153 0.06268 0.13380 -2.71106 D92 1.57143 0.00089 0.07457 0.06637 0.14135 1.71278 D93 -2.66988 -0.00011 -0.04260 -0.02810 -0.07061 -2.74049 D94 1.40648 -0.00028 -0.04284 -0.03085 -0.07385 1.33264 D95 -0.82110 -0.00063 -0.03937 -0.02858 -0.06793 -0.88903 D96 2.63616 0.00024 0.03314 0.02360 0.05667 2.69283 D97 -1.41282 0.00023 0.03207 0.02390 0.05613 -1.35669 D98 0.84564 0.00032 0.02851 0.02078 0.04929 0.89492 Item Value Threshold Converged? Maximum Force 0.007127 0.002500 NO RMS Force 0.000744 0.001667 YES Maximum Displacement 0.351215 0.010000 NO RMS Displacement 0.097215 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.360758 0.000000 3 C 7.844587 5.208527 0.000000 4 C 2.673064 2.126494 6.915519 0.000000 5 C 2.313300 3.524636 8.247870 1.411525 0.000000 6 C 2.216537 2.206608 6.008833 1.396239 2.378696 7 C 6.410515 4.236558 1.520694 5.706805 6.986581 8 C 4.313821 3.751997 3.777627 4.327651 5.342926 9 C 5.835045 4.496200 2.510439 5.548534 6.683291 10 C 4.312043 2.573614 3.643698 3.601072 4.829093 11 N 3.539955 4.296150 9.300484 2.419040 1.348097 12 N 1.339450 4.436097 8.635464 2.375770 1.348854 13 N 1.340165 3.523172 6.524941 2.452709 2.825655 14 N 4.031760 1.314623 6.502497 1.381702 2.561562 15 N 3.552974 1.381301 4.769423 2.200650 3.517056 16 O 4.200401 4.759085 4.650189 4.948322 5.743336 17 O 9.192985 8.173135 3.811326 9.296492 10.381268 18 O 8.737298 7.238782 3.403076 8.430796 9.534151 19 O 8.558576 6.463974 1.449314 7.992649 9.256750 20 O 5.663681 2.861585 2.491523 4.515300 5.866222 21 O 6.707933 5.900026 3.001818 6.815082 7.855758 22 P 8.242866 6.839811 2.651739 8.053842 9.189786 23 H 1.085473 5.393215 8.466044 3.758058 3.272426 24 H 5.419037 1.078685 4.726492 3.179296 4.555826 25 H 8.460192 5.525531 1.091124 7.369672 8.739299 26 H 7.999625 5.096354 1.095823 6.861780 8.199990 27 H 6.558516 4.797441 2.143004 6.121616 7.343842 28 H 3.891988 3.665730 4.467391 3.933635 4.834985 29 H 6.115372 4.447921 2.663711 5.571446 6.715078 30 H 4.369309 3.187568 4.094231 3.983947 5.099615 31 H 3.840917 5.280396 10.216843 3.320905 2.038830 32 H 4.358534 4.118458 9.264612 2.635531 2.050596 33 H 3.291019 4.613589 5.461612 4.397249 5.018145 34 H 9.594204 8.823790 4.628058 9.838787 10.863185 6 7 8 9 10 6 C 0.000000 7 C 4.666178 0.000000 8 C 3.054231 2.408333 0.000000 9 C 4.402644 1.531671 1.540764 0.000000 10 C 2.484183 2.226622 1.571942 2.386866 0.000000 11 N 3.640993 8.121421 6.606646 7.879295 6.009942 12 N 2.669641 7.266579 5.318647 6.784920 5.096732 13 N 1.345302 5.076956 3.035062 4.560044 2.999057 14 N 2.291947 5.503019 4.674708 5.605033 3.664697 15 N 1.376711 3.516283 2.522119 3.546676 1.451357 16 O 3.559828 3.244584 1.400329 2.463426 2.455608 17 O 8.071154 4.109880 5.043698 3.784549 5.909951 18 O 7.427257 3.919458 4.637187 3.225644 5.548278 19 O 6.949041 2.373506 4.280165 2.830587 4.567929 20 O 3.662101 1.428571 2.430472 2.309007 1.423959 21 O 5.583139 2.436621 2.534825 1.426614 3.629648 22 P 6.925891 2.983836 3.973643 2.523949 4.798978 23 H 3.205121 7.002633 4.790105 6.313726 5.019699 24 H 3.231554 4.020817 4.152814 4.548551 2.889975 25 H 6.538446 2.192335 4.589639 3.481980 4.156299 26 H 6.095803 2.177916 4.055621 2.785900 3.959855 27 H 4.984304 1.100089 2.748907 2.160261 2.532876 28 H 2.790103 3.254060 1.095342 2.178620 2.196630 29 H 4.601069 2.144125 2.142822 1.098185 2.894093 30 H 2.821528 2.634989 2.166349 3.018727 1.099117 31 H 4.417518 8.999333 7.351375 8.681030 6.857005 32 H 4.005730 8.193477 6.920102 8.073732 6.177964 33 H 3.021591 4.001210 1.895341 3.265016 2.677042 34 H 8.609211 4.905025 5.556237 4.352079 6.584981 11 12 13 14 15 11 N 0.000000 12 N 2.321194 0.000000 13 N 4.172754 2.413529 0.000000 14 N 3.079764 3.718382 3.591333 0.000000 15 N 4.619497 4.025224 2.446953 2.253397 0.000000 16 O 7.078392 5.414674 3.024855 5.556267 3.402205 17 O 11.621059 10.310339 7.966845 9.351005 7.249266 18 O 10.637260 9.651735 7.568963 8.328886 6.563455 19 O 10.385889 9.485272 7.240403 7.735766 5.835187 20 O 6.915702 6.330515 4.378278 4.156476 2.354111 21 O 9.099809 7.787125 5.483691 6.984896 4.869200 22 P 10.370623 9.251332 6.998196 8.009204 6.026665 23 H 4.376558 2.056195 2.060385 5.116241 4.473217 24 H 5.209323 5.511437 4.505546 2.130535 2.147222 25 H 9.742938 9.202153 7.138096 6.836493 5.235419 26 H 9.170119 8.684845 6.729422 6.337957 4.846363 27 H 8.529776 7.508853 5.223730 6.035603 3.947448 28 H 6.058217 4.803010 2.769029 4.379846 2.544591 29 H 7.820012 6.931570 4.916679 5.503533 3.725312 30 H 6.306929 5.237311 3.090204 4.174454 2.084971 31 H 1.006577 2.507988 4.721900 4.082764 5.508607 32 H 1.006120 3.238606 4.786225 2.811684 4.735914 33 H 6.365295 4.553228 2.211873 5.207218 3.237203 34 H 12.105642 10.728429 8.425347 9.955194 7.871677 16 17 18 19 20 16 O 0.000000 17 O 5.094861 0.000000 18 O 5.292568 2.630878 0.000000 19 O 4.866392 2.461587 2.646627 0.000000 20 O 3.490863 5.519280 5.007689 3.688077 0.000000 21 O 2.802517 2.551583 2.626140 2.569575 3.589284 22 P 4.423009 1.611608 1.476215 1.622176 4.296996 23 H 4.386824 9.407042 9.121286 9.039518 6.419117 24 H 5.274360 8.037896 7.039053 6.089196 2.621066 25 H 5.388111 4.443745 4.341003 2.039686 2.883211 26 H 5.141190 4.345824 3.212178 2.099764 2.757601 27 H 3.117968 4.008972 4.497585 2.603279 2.084204 28 H 2.067377 5.692342 4.862343 5.001738 3.063528 29 H 3.300265 4.196419 2.866310 3.100428 2.619030 30 H 2.428284 6.106692 6.192406 4.903315 2.069645 31 H 7.708793 12.383280 11.427036 11.258377 7.836046 32 H 7.542971 11.852243 10.757069 10.437926 6.905374 33 H 0.978991 6.059996 6.146502 5.795641 3.952957 34 H 5.555556 0.969895 2.692997 3.299921 6.279242 21 22 23 24 25 21 O 0.000000 22 P 1.644655 0.000000 23 H 6.998891 8.595283 0.000000 24 H 5.962111 6.668241 6.435155 0.000000 25 H 3.958287 3.539725 9.118727 4.908076 0.000000 26 H 3.434727 2.955966 8.685106 4.536110 1.785014 27 H 2.628480 3.284390 7.052898 4.660091 2.487418 28 H 3.145082 4.509059 4.401617 4.196772 5.348166 29 H 2.070358 2.693373 6.669432 4.422962 3.707212 30 H 4.003958 5.233335 4.969516 3.530906 4.437245 31 H 9.845102 11.169486 4.485371 6.210516 10.685279 32 H 9.369668 10.533833 5.272202 4.890400 9.642213 33 H 3.738630 5.363570 3.418780 5.301724 6.166076 34 H 3.029342 2.145380 9.742757 8.736128 5.325310 26 27 28 29 30 26 H 0.000000 27 H 3.070925 0.000000 28 H 4.505482 3.777724 0.000000 29 H 2.482064 3.051377 2.279784 0.000000 30 H 4.636238 2.463676 2.971113 3.764482 0.000000 31 H 10.100670 9.373336 6.765732 8.638590 7.103860 32 H 9.065125 8.666453 6.397736 7.940666 6.538936 33 H 5.889134 3.906497 2.194361 3.964835 2.582480 34 H 5.029728 4.874167 6.079784 4.647094 6.832740 31 32 33 34 31 H 0.000000 32 H 1.745517 0.000000 33 H 6.925995 6.916658 0.000000 34 H 12.832806 12.371727 6.485682 0.000000 Framework group C1[X(C10H12N5O6P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.827807 -2.043500 -0.204098 2 6 0 2.215658 2.002105 0.020110 3 6 0 -2.974812 1.858783 -0.388822 4 6 0 3.796333 0.594579 0.225811 5 6 0 4.986681 -0.139823 0.415887 6 6 0 2.687497 -0.142808 -0.193983 7 6 0 -1.813339 0.950272 -0.760438 8 6 0 -0.295683 -0.784280 -0.061784 9 6 0 -1.693787 -0.208377 0.234176 10 6 0 0.352168 0.434889 -0.813394 11 7 0 6.137456 0.438313 0.814435 12 7 0 4.972813 -1.469080 0.187217 13 7 0 2.638927 -1.466767 -0.427674 14 7 0 3.484163 1.934000 0.358478 15 7 0 1.669610 0.776905 -0.309600 16 8 0 -0.317670 -1.926892 -0.871028 17 8 0 -5.320487 -1.144137 -0.308241 18 8 0 -4.422825 -0.141795 1.952518 19 8 0 -4.159493 1.024131 -0.408818 20 8 0 -0.520289 1.553292 -0.688288 21 8 0 -2.805015 -1.095284 0.116718 22 15 0 -4.200988 -0.316502 0.503561 23 1 0 3.878005 -3.112413 -0.386184 24 1 0 1.618653 2.900386 0.004711 25 1 0 -3.152085 2.648657 -1.120413 26 1 0 -2.838224 2.304712 0.602802 27 1 0 -1.991276 0.546192 -1.768036 28 1 0 0.245299 -0.969202 0.872515 29 1 0 -1.667299 0.213404 1.247788 30 1 0 0.438475 0.152241 -1.872035 31 1 0 6.958683 -0.131422 0.933537 32 1 0 6.175885 1.427558 0.993863 33 1 0 0.613623 -2.228352 -0.886489 34 1 0 -5.750601 -1.783391 0.280871 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7986760 0.1208105 0.1115609 358 basis functions, 688 primitive gaussians, 358 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2066.2720571025 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -1454.80267753 A.U. after 13 cycles Convg = 0.3671D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006393048 RMS 0.000799340 Step number 10 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.22D-01 RLast= 5.89D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00193 0.00618 0.00905 0.01442 0.01602 Eigenvalues --- 0.01774 0.02093 0.02188 0.02233 0.02282 Eigenvalues --- 0.02302 0.02374 0.02416 0.02659 0.02879 Eigenvalues --- 0.02904 0.03017 0.03099 0.03848 0.04452 Eigenvalues --- 0.04731 0.04930 0.05177 0.05285 0.05379 Eigenvalues --- 0.05487 0.05611 0.05811 0.06044 0.06244 Eigenvalues --- 0.06626 0.07352 0.08248 0.10329 0.11083 Eigenvalues --- 0.11582 0.13433 0.13994 0.14273 0.14901 Eigenvalues --- 0.15708 0.16000 0.16000 0.16003 0.16061 Eigenvalues --- 0.16128 0.16223 0.17966 0.18810 0.19620 Eigenvalues --- 0.19993 0.20933 0.23101 0.23660 0.23724 Eigenvalues --- 0.24876 0.24995 0.25018 0.25218 0.26481 Eigenvalues --- 0.26553 0.27128 0.27496 0.33600 0.33640 Eigenvalues --- 0.33816 0.34258 0.34350 0.34649 0.36613 Eigenvalues --- 0.38096 0.39864 0.40537 0.41794 0.43258 Eigenvalues --- 0.44110 0.45074 0.49392 0.49703 0.50284 Eigenvalues --- 0.50778 0.51045 0.51171 0.52248 0.53187 Eigenvalues --- 0.53751 0.55846 0.56761 0.61047 0.62992 Eigenvalues --- 0.64346 0.69990 0.80401 0.84372 0.95922 Eigenvalues --- 1.045351000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.783 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.84703 0.15297 Cosine: 0.783 > 0.500 Length: 1.279 GDIIS step was calculated using 2 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.01671932 RMS(Int)= 0.00008090 Iteration 2 RMS(Cart)= 0.00012464 RMS(Int)= 0.00003944 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003944 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53119 -0.00067 -0.00000 -0.00061 -0.00061 2.53059 R2 2.53254 -0.00001 0.00005 0.00012 0.00017 2.53272 R3 2.05125 0.00145 0.00052 0.00056 0.00108 2.05232 R4 2.48428 -0.00149 -0.00029 -0.00122 -0.00151 2.48277 R5 2.61028 0.00198 0.00039 0.00168 0.00206 2.61234 R6 2.03842 0.00120 0.00034 0.00054 0.00087 2.03929 R7 2.87370 -0.00071 -0.00022 0.00007 -0.00015 2.87354 R8 2.73881 0.00013 0.00017 -0.00152 -0.00135 2.73746 R9 2.06193 0.00006 -0.00001 0.00014 0.00013 2.06205 R10 2.07080 0.00014 0.00003 0.00010 0.00013 2.07094 R11 2.66740 0.00045 0.00001 0.00065 0.00065 2.66804 R12 2.63851 -0.00004 -0.00008 0.00030 0.00022 2.63873 R13 2.61104 0.00135 0.00055 0.00005 0.00062 2.61166 R14 2.54753 0.00156 0.00032 0.00060 0.00092 2.54845 R15 2.54896 -0.00044 -0.00002 -0.00051 -0.00053 2.54844 R16 2.54225 0.00003 -0.00023 0.00048 0.00024 2.54249 R17 2.60161 0.00155 0.00024 0.00142 0.00164 2.60325 R18 2.89444 -0.00051 -0.00042 0.00058 0.00017 2.89461 R19 2.69961 -0.00055 -0.00004 -0.00131 -0.00137 2.69824 R20 2.07887 0.00011 -0.00016 0.00052 0.00035 2.07922 R21 2.91162 -0.00020 -0.00120 0.00140 0.00020 2.91182 R22 2.97054 0.00140 0.00083 0.00129 0.00213 2.97267 R23 2.64624 -0.00055 0.00050 -0.00073 -0.00023 2.64601 R24 2.06990 0.00045 -0.00006 0.00119 0.00113 2.07102 R25 2.69591 0.00124 0.00031 0.00022 0.00053 2.69644 R26 2.07527 0.00008 0.00013 0.00006 0.00020 2.07547 R27 2.74267 -0.00116 -0.00025 -0.00207 -0.00232 2.74035 R28 2.69089 -0.00030 -0.00013 0.00067 0.00054 2.69143 R29 2.07703 0.00034 -0.00023 0.00080 0.00058 2.07761 R30 1.90215 0.00180 0.00043 0.00050 0.00093 1.90309 R31 1.90129 0.00180 0.00042 0.00052 0.00094 1.90223 R32 1.85003 0.00061 -0.00065 0.00205 0.00140 1.85142 R33 3.04550 -0.00639 0.00073 -0.00821 -0.00747 3.03802 R34 1.83284 0.00192 0.00072 -0.00035 0.00037 1.83321 R35 2.78964 0.00162 0.00010 0.00054 0.00064 2.79028 R36 3.06547 -0.00109 0.00065 -0.00409 -0.00344 3.06203 R37 3.10795 -0.00495 0.00035 -0.00752 -0.00717 3.10078 A1 2.24276 0.00060 0.00031 -0.00009 0.00016 2.24292 A2 2.01726 -0.00039 -0.00020 0.00010 -0.00018 2.01708 A3 2.02286 -0.00018 -0.00007 0.00049 0.00033 2.02319 A4 1.97897 0.00038 0.00010 0.00128 0.00132 1.98029 A5 2.19058 0.00034 0.00023 0.00068 0.00093 2.19150 A6 2.11350 -0.00072 -0.00031 -0.00183 -0.00212 2.11137 A7 1.85135 -0.00083 0.00165 -0.00228 -0.00056 1.85079 A8 1.97439 0.00029 -0.00008 0.00048 0.00037 1.97476 A9 1.94878 0.00014 -0.00070 0.00087 0.00019 1.94897 A10 1.84922 0.00025 -0.00053 0.00163 0.00107 1.85029 A11 1.92700 0.00030 -0.00024 0.00009 -0.00016 1.92684 A12 1.90965 -0.00016 -0.00007 -0.00079 -0.00085 1.90880 A13 2.02131 -0.00051 -0.00037 0.00010 -0.00028 2.02103 A14 2.32125 0.00038 0.00049 -0.00016 0.00035 2.32159 A15 1.94057 0.00013 -0.00011 0.00006 -0.00005 1.94052 A16 2.13714 -0.00024 0.00017 -0.00079 -0.00061 2.13653 A17 2.07286 0.00033 -0.00000 0.00087 0.00086 2.07371 A18 2.07318 -0.00009 -0.00017 -0.00008 -0.00025 2.07294 A19 2.21510 0.00033 0.00076 -0.00157 -0.00080 2.21430 A20 1.83341 -0.00007 0.00013 0.00053 0.00062 1.83403 A21 2.23467 -0.00026 -0.00090 0.00105 0.00018 2.23485 A22 1.93142 -0.00011 0.00017 0.00009 0.00029 1.93171 A23 2.01174 0.00005 -0.00202 0.00344 0.00138 2.01313 A24 1.89624 0.00017 0.00134 -0.00147 -0.00015 1.89610 A25 1.78838 0.00022 -0.00019 0.00050 0.00034 1.78872 A26 1.90661 -0.00029 0.00036 -0.00291 -0.00254 1.90407 A27 1.92593 -0.00006 0.00032 0.00014 0.00046 1.92638 A28 1.74764 -0.00009 0.00014 0.00014 0.00045 1.74809 A29 1.98422 -0.00035 -0.00218 -0.00155 -0.00378 1.98044 A30 1.92562 -0.00024 0.00142 -0.00285 -0.00147 1.92414 A31 1.94228 0.00022 -0.00047 0.00161 0.00109 1.94337 A32 1.91265 0.00025 0.00060 0.00051 0.00107 1.91371 A33 1.94221 0.00020 0.00052 0.00197 0.00251 1.94471 A34 1.80168 0.00018 -0.00037 0.00005 -0.00024 1.80145 A35 1.93480 -0.00030 0.00063 -0.00251 -0.00189 1.93291 A36 1.88673 0.00006 0.00020 0.00207 0.00226 1.88899 A37 2.04724 0.00024 -0.00090 0.00111 0.00015 2.04739 A38 1.87440 -0.00016 0.00017 0.00088 0.00103 1.87543 A39 1.91087 -0.00002 0.00030 -0.00129 -0.00097 1.90990 A40 1.97241 0.00163 0.00006 0.00672 0.00672 1.97913 A41 1.89087 -0.00053 0.00041 -0.00101 -0.00045 1.89041 A42 1.86863 -0.00044 0.00020 -0.00337 -0.00318 1.86544 A43 1.91833 -0.00076 -0.00070 -0.00406 -0.00480 1.91353 A44 1.90039 -0.00010 -0.00076 0.00197 0.00124 1.90163 A45 1.91209 0.00020 0.00085 -0.00036 0.00044 1.91254 A46 2.08138 0.00002 -0.00011 0.00034 0.00023 2.08161 A47 2.10248 -0.00011 0.00008 -0.00059 -0.00051 2.10197 A48 2.09932 0.00010 0.00003 0.00025 0.00028 2.09960 A49 2.07251 -0.00028 -0.00003 -0.00052 -0.00054 2.07197 A50 1.94176 -0.00048 -0.00066 0.00133 0.00068 1.94244 A51 1.81678 0.00021 0.00005 -0.00004 -0.00000 1.81678 A52 1.85483 -0.00065 -0.00013 -0.00166 -0.00174 1.85308 A53 2.27932 -0.00081 0.00222 -0.00674 -0.00438 2.27494 A54 2.14464 0.00146 -0.00148 0.00736 0.00604 2.15068 A55 1.81878 -0.00009 0.00114 -0.00057 0.00057 1.81935 A56 1.91832 -0.00001 0.00105 0.00062 0.00167 1.91998 A57 2.08185 0.00070 0.00317 -0.00117 0.00212 2.08396 A58 1.79118 0.00052 0.00294 0.00058 0.00366 1.79483 A59 1.92559 0.00053 0.00230 0.00067 0.00306 1.92865 A60 2.03847 0.00045 0.00042 -0.00036 0.00008 2.03855 A61 1.73034 0.00014 -0.00139 0.00462 0.00321 1.73355 A62 1.80077 -0.00083 -0.00033 -0.00046 -0.00081 1.79996 A63 2.04664 -0.00043 0.00003 -0.00274 -0.00274 2.04391 A64 1.99815 0.00039 -0.00032 0.00140 0.00105 1.99920 A65 1.81042 0.00019 0.00155 -0.00215 -0.00049 1.80993 D1 0.01453 -0.00076 -0.00217 -0.01126 -0.01343 0.00110 D2 3.12797 0.00088 0.00356 0.01119 0.01476 -3.14046 D3 -0.01119 0.00064 0.00269 0.00852 0.01122 0.00004 D4 -3.12455 -0.00099 -0.00306 -0.01398 -0.01704 -3.14158 D5 0.01559 -0.00018 -0.00220 -0.00994 -0.01215 0.00344 D6 3.13896 0.00006 0.00111 -0.00175 -0.00061 3.13835 D7 -0.02094 0.00023 0.00321 0.00857 0.01179 -0.00915 D8 -3.06196 0.00015 -0.00761 0.01988 0.01235 -3.04961 D9 3.13798 -0.00002 0.00007 0.00076 0.00080 3.13878 D10 0.09696 -0.00010 -0.01076 0.01207 0.00137 0.09833 D11 -1.03296 0.00016 0.00179 -0.00048 0.00128 -1.03168 D12 -3.05167 -0.00006 0.00320 -0.00340 -0.00025 -3.05192 D13 1.06023 -0.00016 0.00318 -0.00492 -0.00176 1.05848 D14 -3.05276 0.00022 0.00145 -0.00130 0.00014 -3.05262 D15 1.21172 -0.00001 0.00286 -0.00423 -0.00140 1.21032 D16 -0.95957 -0.00010 0.00284 -0.00575 -0.00290 -0.96247 D17 1.06710 0.00009 0.00214 -0.00131 0.00084 1.06793 D18 -0.95161 -0.00013 0.00355 -0.00424 -0.00070 -0.95231 D19 -3.12290 -0.00022 0.00353 -0.00576 -0.00220 -3.12510 D20 0.97233 -0.00017 -0.00723 0.00597 -0.00120 0.97112 D21 3.07534 -0.00013 -0.00675 0.00621 -0.00052 3.07482 D22 -1.14182 -0.00002 -0.00726 0.00626 -0.00099 -1.14282 D23 3.13726 0.00018 0.00084 0.00165 0.00249 3.13976 D24 -0.00160 0.00018 0.00048 0.00262 0.00309 0.00149 D25 0.00823 -0.00000 -0.00141 0.00212 0.00069 0.00893 D26 -3.13063 -0.00001 -0.00178 0.00309 0.00129 -3.12933 D27 0.00466 -0.00028 0.00025 -0.00529 -0.00502 -0.00036 D28 -3.13952 -0.00010 -0.00026 -0.00242 -0.00268 3.14099 D29 3.13640 -0.00013 0.00202 -0.00566 -0.00361 3.13279 D30 -0.00778 0.00005 0.00151 -0.00279 -0.00127 -0.00905 D31 3.12501 0.00025 0.00255 0.00726 0.00982 3.13482 D32 -0.00445 0.00008 0.00037 0.00771 0.00808 0.00362 D33 -3.13994 -0.00004 0.00075 -0.00245 -0.00170 3.14155 D34 0.00483 -0.00005 -0.00016 -0.00160 -0.00176 0.00307 D35 -0.00108 -0.00003 0.00111 -0.00341 -0.00230 -0.00338 D36 -3.13950 -0.00005 0.00021 -0.00257 -0.00236 3.14133 D37 -0.00677 0.00027 0.00035 0.00459 0.00494 -0.00184 D38 3.13745 0.00027 -0.00000 0.00552 0.00551 -3.14022 D39 0.00107 -0.00010 -0.00165 0.00021 -0.00146 -0.00039 D40 -3.13735 -0.00032 -0.00103 -0.00331 -0.00433 3.14150 D41 0.01630 -0.00017 -0.00269 -0.00314 -0.00583 0.01048 D42 3.06699 -0.00025 0.00717 -0.01431 -0.00704 3.05995 D43 -3.12792 0.00002 -0.00320 -0.00023 -0.00345 -3.13137 D44 -0.07723 -0.00006 0.00666 -0.01140 -0.00466 -0.08189 D45 -2.89172 0.00005 -0.00072 -0.00257 -0.00330 -2.89502 D46 1.18501 -0.00019 0.00025 -0.00251 -0.00225 1.18276 D47 -0.90946 -0.00002 -0.00062 -0.00073 -0.00135 -0.91081 D48 -0.73793 0.00017 -0.00314 0.00185 -0.00130 -0.73923 D49 -2.94439 -0.00006 -0.00216 0.00191 -0.00026 -2.94465 D50 1.24433 0.00010 -0.00303 0.00369 0.00064 1.24497 D51 1.30450 0.00009 -0.00271 0.00102 -0.00169 1.30281 D52 -0.90196 -0.00015 -0.00173 0.00108 -0.00064 -0.90260 D53 -2.99643 0.00002 -0.00261 0.00286 0.00026 -2.99617 D54 2.94439 -0.00004 -0.00574 0.00275 -0.00290 2.94149 D55 0.84544 -0.00007 -0.00477 0.00047 -0.00422 0.84121 D56 -1.18312 0.00018 -0.00521 0.00349 -0.00168 -1.18480 D57 0.33416 -0.00005 0.00933 -0.00292 0.00641 0.34057 D58 2.46696 -0.00015 0.00931 -0.00542 0.00391 2.47086 D59 -1.65703 -0.00013 0.00920 -0.00561 0.00357 -1.65345 D60 -1.73852 -0.00010 0.01075 -0.00421 0.00653 -1.73198 D61 0.39428 -0.00020 0.01073 -0.00671 0.00404 0.39831 D62 2.55348 -0.00019 0.01063 -0.00690 0.00370 2.55718 D63 2.34876 0.00010 0.01061 -0.00334 0.00728 2.35604 D64 -1.80163 -0.00000 0.01059 -0.00584 0.00478 -1.79684 D65 0.35757 0.00001 0.01049 -0.00603 0.00445 0.36202 D66 2.29477 -0.00052 -0.01343 0.00129 -0.01214 2.28264 D67 0.16467 -0.00024 -0.01287 0.00274 -0.01013 0.15455 D68 -1.89610 0.00004 -0.01419 0.00552 -0.00870 -1.90480 D69 -1.88521 -0.00088 -0.01608 0.00028 -0.01579 -1.90100 D70 2.26787 -0.00060 -0.01552 0.00173 -0.01378 2.25410 D71 0.20710 -0.00032 -0.01684 0.00450 -0.01235 0.19475 D72 0.27039 -0.00030 -0.01532 0.00424 -0.01109 0.25930 D73 -1.85971 -0.00002 -0.01476 0.00569 -0.00908 -1.86879 D74 2.36270 0.00026 -0.01609 0.00846 -0.00766 2.35505 D75 -3.03524 -0.00039 -0.00229 -0.02495 -0.02717 -3.06241 D76 1.29051 -0.00021 -0.00087 -0.02522 -0.02616 1.26435 D77 -0.84815 -0.00083 -0.00168 -0.02841 -0.03010 -0.87824 D78 -1.10266 -0.00004 0.00260 -0.00204 0.00052 -1.10214 D79 3.11794 -0.00022 0.00323 -0.00091 0.00222 3.12016 D80 0.97734 -0.00017 0.00343 -0.00186 0.00153 0.97887 D81 -2.33251 0.00043 0.02339 -0.01291 0.01043 -2.32208 D82 0.92410 0.00047 0.01098 0.00064 0.01159 0.93569 D83 -0.21790 0.00030 0.02346 -0.01253 0.01096 -0.20694 D84 3.03871 0.00035 0.01104 0.00102 0.01212 3.05084 D85 1.87668 0.00003 0.02360 -0.01421 0.00937 1.88605 D86 -1.14989 0.00008 0.01119 -0.00066 0.01053 -1.13936 D87 -0.63618 0.00035 0.01119 -0.00201 0.00915 -0.62703 D88 -2.79904 -0.00083 0.01130 -0.00709 0.00420 -2.79485 D89 1.39669 -0.00037 0.01214 -0.00680 0.00534 1.40203 D90 -0.49542 0.00071 -0.02122 0.03729 0.01607 -0.47936 D91 -2.71106 0.00089 -0.02047 0.03748 0.01706 -2.69400 D92 1.71278 0.00085 -0.02162 0.03851 0.01684 1.72962 D93 -2.74049 0.00061 0.01080 -0.00971 0.00108 -2.73941 D94 1.33264 0.00019 0.01130 -0.01117 0.00014 1.33278 D95 -0.88903 -0.00019 0.01039 -0.00932 0.00107 -0.88796 D96 2.69283 -0.00024 -0.00867 0.01145 0.00279 2.69562 D97 -1.35669 -0.00004 -0.00859 0.01155 0.00295 -1.35374 D98 0.89492 -0.00019 -0.00754 0.00728 -0.00026 0.89467 Item Value Threshold Converged? Maximum Force 0.006393 0.002500 NO RMS Force 0.000799 0.001667 YES Maximum Displacement 0.073884 0.010000 NO RMS Displacement 0.016729 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.361268 0.000000 3 C 7.860946 5.189072 0.000000 4 C 2.673199 2.126137 6.909950 0.000000 5 C 2.312411 3.524666 8.246089 1.411866 0.000000 6 C 2.217235 2.206729 6.012169 1.396353 2.378870 7 C 6.428562 4.223569 1.520613 5.706757 6.990440 8 C 4.344061 3.753687 3.778140 4.345388 5.364861 9 C 5.863138 4.484938 2.510694 5.555900 6.696025 10 C 4.319230 2.570881 3.646137 3.602526 4.832068 11 N 3.539551 4.295939 9.293284 2.419356 1.348583 12 N 1.339129 4.436656 8.643468 2.376430 1.348574 13 N 1.340256 3.523678 6.541227 2.452434 2.824748 14 N 4.032274 1.313826 6.485405 1.382030 2.562369 15 N 3.554479 1.382390 4.764448 2.201952 3.518511 16 O 4.254183 4.770207 4.643245 4.981845 5.785490 17 O 9.228195 8.156917 3.809541 9.301975 10.395103 18 O 8.770627 7.218145 3.400593 8.433973 9.544589 19 O 8.582446 6.445307 1.448599 7.990969 9.260491 20 O 5.668786 2.848935 2.491937 4.509386 5.862159 21 O 6.748267 5.890953 2.999078 6.828594 7.877156 22 P 8.276507 6.823695 2.651168 8.059361 9.202484 23 H 1.086043 5.394517 8.487601 3.758859 3.272153 24 H 5.419834 1.079147 4.694190 3.179635 4.556643 25 H 8.472110 5.506711 1.091192 7.360918 8.733452 26 H 8.013324 5.072132 1.095892 6.852660 8.194133 27 H 6.579535 4.791886 2.142962 6.126463 7.352871 28 H 3.921170 3.673039 4.470579 3.957079 4.861026 29 H 6.137703 4.431028 2.666776 5.573404 6.721515 30 H 4.371545 3.189437 4.100891 3.984098 5.100931 31 H 3.841040 5.280801 10.212692 3.321868 2.039801 32 H 4.358239 4.117306 9.250447 2.635286 2.051156 33 H 3.350079 4.624688 5.451631 4.434189 5.066262 34 H 9.643826 8.812800 4.625371 9.853899 10.888495 6 7 8 9 10 6 C 0.000000 7 C 4.672838 0.000000 8 C 3.073236 2.408260 0.000000 9 C 4.414455 1.531760 1.540870 0.000000 10 C 2.487924 2.229532 1.573069 2.388265 0.000000 11 N 3.641433 8.121622 6.627542 7.889146 6.012121 12 N 2.670584 7.278450 5.345506 6.806228 5.102481 13 N 1.345430 5.094842 3.062437 4.584763 3.006713 14 N 2.292274 5.493275 4.685226 5.602245 3.662891 15 N 1.377579 3.513904 2.527649 3.545203 1.450132 16 O 3.593587 3.237938 1.400207 2.460384 2.457372 17 O 8.082442 4.107093 5.037545 3.780514 5.909172 18 O 7.436731 3.917720 4.637618 3.225179 5.548653 19 O 6.955638 2.372373 4.278099 2.829143 4.569467 20 O 3.661677 1.427845 2.431239 2.308841 1.424245 21 O 5.601057 2.435336 2.535270 1.426894 3.632653 22 P 6.937579 2.983018 3.972445 2.523613 4.800522 23 H 3.206400 7.025164 4.818883 6.343824 5.028710 24 H 3.231757 3.996957 4.145766 4.525574 2.883878 25 H 6.539769 2.192575 4.590132 3.482402 4.159310 26 H 6.096174 2.178030 4.057852 2.786769 3.961517 27 H 4.995001 1.100276 2.746016 2.158605 2.537563 28 H 2.810631 3.256253 1.095939 2.178089 2.198855 29 H 4.607352 2.145961 2.143763 1.098290 2.894119 30 H 2.823340 2.641665 2.165122 3.022707 1.099422 31 H 4.418666 9.002447 7.374631 8.694204 6.860605 32 H 4.005665 8.188109 6.937594 8.078113 6.178058 33 H 3.054930 3.989067 1.896153 3.264978 2.666470 34 H 8.630226 4.906131 5.559197 4.354612 6.591046 11 12 13 14 15 11 N 0.000000 12 N 2.321203 0.000000 13 N 4.172343 2.413417 0.000000 14 N 3.080282 3.719304 3.591572 0.000000 15 N 4.621122 4.027125 2.447960 2.254636 0.000000 16 O 7.119968 5.464960 3.073481 5.578650 3.415504 17 O 11.630983 10.337278 7.995406 9.342478 7.245206 18 O 10.642862 9.674941 7.595494 8.318170 6.558296 19 O 10.384363 9.500357 7.262083 7.721244 5.830605 20 O 6.909045 6.331437 4.384731 4.144596 2.349367 21 O 9.118183 7.819829 5.517917 6.985607 4.870700 22 P 10.379051 9.276123 7.026333 8.001350 6.023894 23 H 4.376645 2.056259 2.061138 5.117451 4.475198 24 H 5.210053 5.512534 4.506132 2.130710 2.147327 25 H 9.731026 9.205889 7.151538 6.816476 5.230754 26 H 9.158129 8.688989 6.742880 6.317092 4.839081 27 H 8.535864 7.525388 5.244738 6.031355 3.949430 28 H 6.084362 4.830650 2.792365 4.398864 2.553096 29 H 7.823225 6.946205 4.935074 5.496181 3.720005 30 H 6.308159 5.240431 3.093981 4.172802 2.085037 31 H 1.007070 2.508437 4.722123 4.083816 5.510882 32 H 1.006618 3.238889 4.785647 2.811292 4.736851 33 H 6.413864 4.609829 2.262827 5.232392 3.245732 34 H 12.126798 10.768894 8.466040 9.954054 7.874655 16 17 18 19 20 16 O 0.000000 17 O 5.081425 0.000000 18 O 5.289600 2.627801 0.000000 19 O 4.856326 2.460549 2.643126 0.000000 20 O 3.486809 5.515747 5.006661 3.686946 0.000000 21 O 2.799114 2.544689 2.624044 2.564657 3.588298 22 P 4.415577 1.607653 1.476554 1.620355 4.296321 23 H 4.442921 9.449617 9.158015 9.069587 6.427333 24 H 5.274138 8.007306 7.002963 6.056873 2.601835 25 H 5.380201 4.442942 4.338288 2.039923 2.883710 26 H 5.137538 4.344186 3.210167 2.099078 2.758970 27 H 3.105850 4.004162 4.494011 2.601289 2.084041 28 H 2.069466 5.683520 4.861911 5.000375 3.069305 29 H 3.299545 4.193113 2.866587 3.101132 2.621215 30 H 2.425940 6.111118 6.196594 4.909982 2.070441 31 H 7.754697 12.398700 11.437250 11.260785 7.831143 32 H 7.579344 11.853810 10.754526 10.428628 6.895146 33 H 0.979732 6.049982 6.153447 5.784824 3.940676 34 H 5.555021 0.970091 2.687669 3.296164 6.279994 21 22 23 24 25 21 O 0.000000 22 P 1.640860 0.000000 23 H 7.043722 8.633938 0.000000 24 H 5.939184 6.637530 6.436692 0.000000 25 H 3.955668 3.539078 9.137124 4.877974 0.000000 26 H 3.432832 2.956441 8.702573 4.497982 1.784590 27 H 2.624667 3.280932 7.080011 4.645295 2.488653 28 H 3.142970 4.506775 4.423117 4.196708 5.351980 29 H 2.069989 2.694626 6.691701 4.394594 3.710382 30 H 4.010514 5.238993 4.976326 3.531607 4.444710 31 H 9.868245 11.182564 4.485775 6.211801 10.676151 32 H 9.380998 10.534476 5.272533 4.890240 9.623126 33 H 3.740956 5.361501 3.479290 5.302155 6.151601 34 H 3.031806 2.143079 9.800460 8.708578 5.322213 26 27 28 29 30 26 H 0.000000 27 H 3.071115 0.000000 28 H 4.511063 3.776552 0.000000 29 H 2.485974 3.051574 2.280444 0.000000 30 H 4.641429 2.473670 2.969399 3.766835 0.000000 31 H 10.091403 9.382574 6.792946 8.644580 7.106515 32 H 9.046015 8.667168 6.422331 7.938779 6.538547 33 H 5.885737 3.884579 2.207550 3.971085 2.555818 34 H 5.025976 4.874327 6.079085 4.647787 6.844587 31 32 33 34 31 H 0.000000 32 H 1.746519 0.000000 33 H 6.979414 6.960012 0.000000 34 H 12.860499 12.383288 6.491687 0.000000 Framework group C1[X(C10H12N5O6P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.856621 -2.039496 -0.197389 2 6 0 2.202089 1.989971 0.018426 3 6 0 -2.968104 1.856054 -0.403057 4 6 0 3.797853 0.599874 0.222449 5 6 0 4.994756 -0.122973 0.418108 6 6 0 2.695269 -0.150754 -0.190674 7 6 0 -1.812067 0.938177 -0.768221 8 6 0 -0.305306 -0.802307 -0.061043 9 6 0 -1.698154 -0.213623 0.235107 10 6 0 0.353521 0.410220 -0.816206 11 7 0 6.140071 0.468710 0.814137 12 7 0 4.994108 -1.453359 0.197369 13 7 0 2.660609 -1.476365 -0.418128 14 7 0 3.473412 1.937612 0.345742 15 7 0 1.667254 0.758397 -0.310480 16 8 0 -0.343270 -1.945718 -0.868354 17 8 0 -5.326500 -1.133737 -0.294783 18 8 0 -4.425484 -0.115118 1.953755 19 8 0 -4.156215 1.027379 -0.414432 20 8 0 -0.515588 1.532946 -0.703924 21 8 0 -2.817046 -1.092271 0.125175 22 15 0 -4.205503 -0.305187 0.506104 23 1 0 3.913517 -3.111917 -0.359145 24 1 0 1.594827 2.881861 0.000434 25 1 0 -3.141728 2.641340 -1.140539 26 1 0 -2.828187 2.309648 0.584696 27 1 0 -1.994578 0.524886 -1.771460 28 1 0 0.233597 -0.990531 0.874498 29 1 0 -1.667030 0.213498 1.246463 30 1 0 0.443306 0.117936 -1.872255 31 1 0 6.966654 -0.092822 0.939161 32 1 0 6.168918 1.460166 0.985783 33 1 0 0.589051 -2.244262 -0.907379 34 1 0 -5.770022 -1.755667 0.303187 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8000507 0.1204808 0.1113348 358 basis functions, 688 primitive gaussians, 358 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2065.5598898308 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -1454.80290338 A.U. after 11 cycles Convg = 0.7688D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003931732 RMS 0.000567103 Step number 11 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.26D+00 RLast= 8.73D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00183 0.00649 0.00909 0.01178 0.01539 Eigenvalues --- 0.01766 0.02089 0.02168 0.02232 0.02247 Eigenvalues --- 0.02287 0.02377 0.02439 0.02587 0.02879 Eigenvalues --- 0.02903 0.03021 0.03422 0.03803 0.04342 Eigenvalues --- 0.04720 0.04865 0.05068 0.05237 0.05348 Eigenvalues --- 0.05444 0.05642 0.05805 0.05985 0.06275 Eigenvalues --- 0.06637 0.07327 0.08318 0.10265 0.11042 Eigenvalues --- 0.11583 0.13441 0.13997 0.14255 0.15019 Eigenvalues --- 0.15758 0.15965 0.16000 0.16002 0.16011 Eigenvalues --- 0.16206 0.16532 0.18085 0.18745 0.19823 Eigenvalues --- 0.19998 0.20854 0.22772 0.23656 0.23853 Eigenvalues --- 0.24866 0.25000 0.25023 0.26207 0.26454 Eigenvalues --- 0.27058 0.27366 0.31179 0.33596 0.33648 Eigenvalues --- 0.33796 0.34215 0.34346 0.34647 0.36641 Eigenvalues --- 0.38045 0.39711 0.40371 0.41797 0.43234 Eigenvalues --- 0.44115 0.44934 0.47915 0.49828 0.50488 Eigenvalues --- 0.50679 0.51061 0.51509 0.52404 0.53180 Eigenvalues --- 0.53890 0.55745 0.56566 0.58137 0.61048 Eigenvalues --- 0.63597 0.66000 0.79298 0.82176 0.92151 Eigenvalues --- 1.024391000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.718 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.36875 -0.36875 Cosine: 0.996 > 0.970 Length: 1.004 GDIIS step was calculated using 2 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.03365352 RMS(Int)= 0.00047205 Iteration 2 RMS(Cart)= 0.00066814 RMS(Int)= 0.00002156 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00002155 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53059 -0.00007 -0.00022 -0.00015 -0.00037 2.53021 R2 2.53272 -0.00031 0.00006 -0.00060 -0.00053 2.53219 R3 2.05232 0.00106 0.00040 0.00152 0.00191 2.05424 R4 2.48277 -0.00088 -0.00056 -0.00195 -0.00251 2.48026 R5 2.61234 0.00145 0.00076 0.00343 0.00420 2.61654 R6 2.03929 0.00083 0.00032 0.00118 0.00151 2.04080 R7 2.87354 -0.00054 -0.00006 -0.00099 -0.00104 2.87250 R8 2.73746 0.00032 -0.00050 -0.00109 -0.00159 2.73587 R9 2.06205 0.00003 0.00005 0.00012 0.00017 2.06223 R10 2.07094 0.00012 0.00005 0.00030 0.00035 2.07128 R11 2.66804 0.00005 0.00024 0.00018 0.00041 2.66845 R12 2.63873 -0.00043 0.00008 -0.00108 -0.00100 2.63772 R13 2.61166 0.00147 0.00023 0.00188 0.00209 2.61374 R14 2.54845 0.00124 0.00034 0.00158 0.00192 2.55037 R15 2.54844 -0.00016 -0.00020 -0.00050 -0.00070 2.54774 R16 2.54249 -0.00052 0.00009 -0.00082 -0.00073 2.54177 R17 2.60325 -0.00003 0.00060 -0.00005 0.00058 2.60383 R18 2.89461 -0.00035 0.00006 -0.00023 -0.00016 2.89445 R19 2.69824 -0.00059 -0.00051 -0.00267 -0.00316 2.69507 R20 2.07922 0.00003 0.00013 0.00062 0.00075 2.07998 R21 2.91182 -0.00036 0.00007 0.00117 0.00123 2.91305 R22 2.97267 0.00087 0.00079 0.00234 0.00311 2.97578 R23 2.64601 -0.00022 -0.00008 -0.00132 -0.00141 2.64460 R24 2.07102 0.00015 0.00042 0.00133 0.00174 2.07277 R25 2.69644 0.00113 0.00020 0.00181 0.00200 2.69844 R26 2.07547 -0.00004 0.00007 -0.00037 -0.00030 2.07517 R27 2.74035 -0.00150 -0.00085 -0.00560 -0.00646 2.73390 R28 2.69143 -0.00044 0.00020 -0.00056 -0.00036 2.69108 R29 2.07761 0.00024 0.00021 0.00133 0.00155 2.07915 R30 1.90309 0.00132 0.00034 0.00133 0.00167 1.90476 R31 1.90223 0.00134 0.00035 0.00139 0.00174 1.90397 R32 1.85142 -0.00035 0.00052 0.00130 0.00182 1.85324 R33 3.03802 -0.00393 -0.00276 -0.01206 -0.01481 3.02321 R34 1.83321 0.00165 0.00014 0.00056 0.00070 1.83390 R35 2.79028 0.00139 0.00024 0.00143 0.00167 2.79195 R36 3.06203 0.00002 -0.00127 -0.00414 -0.00540 3.05662 R37 3.10078 -0.00311 -0.00264 -0.01097 -0.01362 3.08715 A1 2.24292 0.00051 0.00006 0.00088 0.00090 2.24382 A2 2.01708 -0.00029 -0.00007 -0.00040 -0.00050 2.01658 A3 2.02319 -0.00022 0.00012 -0.00048 -0.00040 2.02279 A4 1.98029 -0.00031 0.00049 -0.00064 -0.00016 1.98014 A5 2.19150 0.00055 0.00034 0.00305 0.00337 2.19488 A6 2.11137 -0.00024 -0.00078 -0.00248 -0.00328 2.10809 A7 1.85079 -0.00053 -0.00021 -0.00460 -0.00482 1.84597 A8 1.97476 0.00020 0.00014 0.00112 0.00126 1.97603 A9 1.94897 0.00006 0.00007 0.00185 0.00192 1.95089 A10 1.85029 0.00011 0.00040 0.00139 0.00179 1.85208 A11 1.92684 0.00024 -0.00006 0.00045 0.00039 1.92723 A12 1.90880 -0.00007 -0.00031 -0.00034 -0.00065 1.90815 A13 2.02103 -0.00070 -0.00011 -0.00215 -0.00226 2.01877 A14 2.32159 0.00067 0.00013 0.00222 0.00235 2.32395 A15 1.94052 0.00004 -0.00002 -0.00002 -0.00006 1.94047 A16 2.13653 -0.00010 -0.00023 -0.00102 -0.00125 2.13528 A17 2.07371 -0.00001 0.00032 0.00031 0.00061 2.07433 A18 2.07294 0.00011 -0.00009 0.00073 0.00064 2.07357 A19 2.21430 0.00133 -0.00030 0.00347 0.00314 2.21744 A20 1.83403 -0.00004 0.00023 0.00039 0.00063 1.83466 A21 2.23485 -0.00130 0.00007 -0.00385 -0.00381 2.23104 A22 1.93171 0.00003 0.00011 -0.00006 0.00003 1.93175 A23 2.01313 -0.00013 0.00051 0.00466 0.00518 2.01831 A24 1.89610 0.00011 -0.00005 -0.00195 -0.00201 1.89409 A25 1.78872 0.00014 0.00013 0.00175 0.00186 1.79058 A26 1.90407 -0.00018 -0.00094 -0.00460 -0.00555 1.89852 A27 1.92638 0.00003 0.00017 -0.00012 0.00004 1.92643 A28 1.74809 -0.00029 0.00017 -0.00155 -0.00146 1.74663 A29 1.98044 -0.00013 -0.00139 -0.00018 -0.00155 1.97889 A30 1.92414 0.00012 -0.00054 -0.00302 -0.00354 1.92060 A31 1.94337 0.00016 0.00040 0.00202 0.00244 1.94581 A32 1.91371 0.00031 0.00039 0.00380 0.00421 1.91792 A33 1.94471 -0.00015 0.00092 -0.00091 -0.00003 1.94469 A34 1.80145 0.00019 -0.00009 0.00229 0.00216 1.80360 A35 1.93291 -0.00014 -0.00070 -0.00386 -0.00455 1.92836 A36 1.88899 0.00001 0.00083 0.00160 0.00244 1.89143 A37 2.04739 0.00003 0.00006 0.00242 0.00250 2.04989 A38 1.87543 -0.00010 0.00038 -0.00034 0.00004 1.87547 A39 1.90990 0.00002 -0.00036 -0.00181 -0.00218 1.90772 A40 1.97913 -0.00017 0.00248 0.00235 0.00486 1.98398 A41 1.89041 -0.00013 -0.00017 -0.00135 -0.00158 1.88884 A42 1.86544 0.00011 -0.00117 -0.00224 -0.00342 1.86203 A43 1.91353 0.00034 -0.00177 0.00264 0.00089 1.91442 A44 1.90163 -0.00006 0.00046 0.00065 0.00110 1.90273 A45 1.91254 -0.00009 0.00016 -0.00235 -0.00218 1.91036 A46 2.08161 -0.00003 0.00008 0.00014 0.00023 2.08183 A47 2.10197 -0.00004 -0.00019 -0.00064 -0.00082 2.10115 A48 2.09960 0.00007 0.00010 0.00048 0.00059 2.10019 A49 2.07197 -0.00008 -0.00020 -0.00002 -0.00022 2.07175 A50 1.94244 -0.00104 0.00025 -0.00248 -0.00222 1.94022 A51 1.81678 0.00011 -0.00000 0.00054 0.00050 1.81728 A52 1.85308 0.00020 -0.00064 -0.00032 -0.00102 1.85206 A53 2.27494 0.00117 -0.00162 -0.00173 -0.00346 2.27148 A54 2.15068 -0.00138 0.00223 -0.00021 0.00189 2.15257 A55 1.81935 0.00031 0.00021 0.00134 0.00155 1.82090 A56 1.91998 -0.00002 0.00061 -0.00027 0.00035 1.92033 A57 2.08396 0.00032 0.00078 -0.00229 -0.00154 2.08243 A58 1.79483 0.00013 0.00135 -0.00401 -0.00272 1.79211 A59 1.92865 0.00026 0.00113 -0.00103 0.00007 1.92872 A60 2.03855 0.00033 0.00003 -0.00003 -0.00000 2.03854 A61 1.73355 -0.00006 0.00118 0.00545 0.00664 1.74020 A62 1.79996 -0.00064 -0.00030 -0.00239 -0.00268 1.79728 A63 2.04391 -0.00017 -0.00101 -0.00366 -0.00467 2.03924 A64 1.99920 0.00034 0.00039 0.00326 0.00366 2.00286 A65 1.80993 0.00009 -0.00018 -0.00265 -0.00286 1.80707 D1 0.00110 -0.00006 -0.00495 -0.00066 -0.00561 -0.00451 D2 -3.14046 -0.00004 0.00544 -0.00881 -0.00336 3.13936 D3 0.00004 0.00001 0.00414 -0.00407 0.00008 0.00011 D4 -3.14158 -0.00002 -0.00628 0.00410 -0.00218 3.13942 D5 0.00344 0.00049 -0.00448 0.01633 0.01185 0.01529 D6 3.13835 0.00019 -0.00022 0.00500 0.00474 -3.14009 D7 -0.00915 -0.00041 0.00435 -0.01366 -0.00932 -0.01847 D8 -3.04961 -0.00019 0.00456 0.01183 0.01633 -3.03328 D9 3.13878 -0.00013 0.00030 -0.00294 -0.00263 3.13615 D10 0.09833 0.00009 0.00050 0.02256 0.02301 0.12134 D11 -1.03168 0.00003 0.00047 -0.00305 -0.00257 -1.03424 D12 -3.05192 -0.00008 -0.00009 -0.00827 -0.00835 -3.06028 D13 1.05848 -0.00011 -0.00065 -0.00996 -0.01060 1.04788 D14 -3.05262 0.00012 0.00005 -0.00249 -0.00243 -3.05505 D15 1.21032 0.00001 -0.00051 -0.00771 -0.00822 1.20210 D16 -0.96247 -0.00002 -0.00107 -0.00940 -0.01046 -0.97293 D17 1.06793 0.00001 0.00031 -0.00435 -0.00404 1.06389 D18 -0.95231 -0.00009 -0.00026 -0.00957 -0.00982 -0.96214 D19 -3.12510 -0.00012 -0.00081 -0.01126 -0.01207 -3.13717 D20 0.97112 -0.00015 -0.00044 0.00919 0.00874 0.97986 D21 3.07482 -0.00013 -0.00019 0.00887 0.00867 3.08349 D22 -1.14282 -0.00003 -0.00037 0.00950 0.00914 -1.13368 D23 3.13976 0.00013 0.00092 0.00607 0.00699 -3.13644 D24 0.00149 0.00005 0.00114 0.00267 0.00381 0.00530 D25 0.00893 -0.00010 0.00026 -0.00108 -0.00082 0.00811 D26 -3.12933 -0.00018 0.00048 -0.00449 -0.00400 -3.13334 D27 -0.00036 -0.00011 -0.00185 -0.00846 -0.01033 -0.01069 D28 3.14099 -0.00003 -0.00099 -0.00044 -0.00141 3.13958 D29 3.13279 0.00007 -0.00133 -0.00283 -0.00420 3.12858 D30 -0.00905 0.00016 -0.00047 0.00519 0.00472 -0.00433 D31 3.13482 -0.00017 0.00362 -0.00615 -0.00254 3.13228 D32 0.00362 -0.00039 0.00298 -0.01305 -0.01008 -0.00645 D33 3.14155 -0.00003 -0.00063 -0.00436 -0.00498 3.13656 D34 0.00307 -0.00002 -0.00065 -0.00216 -0.00281 0.00026 D35 -0.00338 0.00005 -0.00085 -0.00095 -0.00180 -0.00518 D36 3.14133 0.00006 -0.00087 0.00124 0.00037 -3.14148 D37 -0.00184 0.00003 0.00182 0.00135 0.00317 0.00133 D38 -3.14022 -0.00005 0.00203 -0.00193 0.00010 -3.14012 D39 -0.00039 0.00008 -0.00054 0.00880 0.00828 0.00789 D40 3.14150 -0.00002 -0.00160 -0.00104 -0.00263 3.13887 D41 0.01048 0.00014 -0.00215 0.00452 0.00237 0.01284 D42 3.05995 0.00011 -0.00260 -0.01881 -0.02146 3.03849 D43 -3.13137 0.00022 -0.00127 0.01267 0.01138 -3.11998 D44 -0.08189 0.00020 -0.00172 -0.01066 -0.01244 -0.09434 D45 -2.89502 0.00005 -0.00122 0.00236 0.00116 -2.89386 D46 1.18276 -0.00003 -0.00083 0.00016 -0.00067 1.18209 D47 -0.91081 0.00002 -0.00050 0.00369 0.00319 -0.90762 D48 -0.73923 -0.00002 -0.00048 0.00891 0.00845 -0.73078 D49 -2.94465 -0.00009 -0.00009 0.00671 0.00663 -2.93802 D50 1.24497 -0.00004 0.00024 0.01023 0.01049 1.25546 D51 1.30281 0.00000 -0.00062 0.00769 0.00707 1.30988 D52 -0.90260 -0.00007 -0.00024 0.00549 0.00525 -0.89735 D53 -2.99617 -0.00002 0.00010 0.00902 0.00911 -2.98706 D54 2.94149 0.00011 -0.00107 0.00940 0.00832 2.94980 D55 0.84121 0.00006 -0.00156 0.00580 0.00422 0.84543 D56 -1.18480 0.00019 -0.00062 0.01023 0.00960 -1.17519 D57 0.34057 -0.00010 0.00236 -0.01959 -0.01722 0.32334 D58 2.47086 -0.00012 0.00144 -0.02133 -0.01989 2.45098 D59 -1.65345 -0.00015 0.00132 -0.02229 -0.02096 -1.67441 D60 -1.73198 -0.00005 0.00241 -0.02096 -0.01855 -1.75053 D61 0.39831 -0.00008 0.00149 -0.02270 -0.02121 0.37710 D62 2.55718 -0.00011 0.00137 -0.02366 -0.02228 2.53490 D63 2.35604 0.00016 0.00269 -0.01719 -0.01451 2.34153 D64 -1.79684 0.00013 0.00176 -0.01892 -0.01717 -1.81402 D65 0.36202 0.00010 0.00164 -0.01989 -0.01825 0.34378 D66 2.28264 0.00026 -0.00448 0.02793 0.02345 2.30609 D67 0.15455 0.00003 -0.00373 0.02397 0.02023 0.17478 D68 -1.90480 0.00015 -0.00321 0.02864 0.02542 -1.87938 D69 -1.90100 0.00002 -0.00582 0.02773 0.02190 -1.87910 D70 2.25410 -0.00021 -0.00508 0.02378 0.01869 2.27278 D71 0.19475 -0.00009 -0.00456 0.02844 0.02388 0.21862 D72 0.25930 0.00015 -0.00409 0.03065 0.02658 0.28588 D73 -1.86879 -0.00008 -0.00335 0.02670 0.02336 -1.84543 D74 2.35505 0.00004 -0.00282 0.03136 0.02855 2.38360 D75 -3.06241 -0.00016 -0.01002 -0.01333 -0.02338 -3.08579 D76 1.26435 0.00018 -0.00964 -0.01256 -0.02217 1.24218 D77 -0.87824 -0.00023 -0.01110 -0.01826 -0.02936 -0.90761 D78 -1.10214 -0.00008 0.00019 -0.00460 -0.00441 -1.10655 D79 3.12016 -0.00024 0.00082 -0.00630 -0.00545 3.11471 D80 0.97887 -0.00015 0.00056 -0.00614 -0.00556 0.97331 D81 -2.32208 0.00022 0.00385 -0.01223 -0.00836 -2.33044 D82 0.93569 0.00036 0.00427 0.01709 0.02138 0.95706 D83 -0.20694 0.00018 0.00404 -0.01045 -0.00642 -0.21336 D84 3.05084 0.00032 0.00447 0.01886 0.02331 3.07415 D85 1.88605 0.00024 0.00346 -0.01134 -0.00788 1.87817 D86 -1.13936 0.00038 0.00388 0.01798 0.02186 -1.11751 D87 -0.62703 -0.00000 0.00338 -0.01887 -0.01549 -0.64252 D88 -2.79485 0.00008 0.00155 -0.02261 -0.02105 -2.81590 D89 1.40203 -0.00000 0.00197 -0.02358 -0.02161 1.38042 D90 -0.47936 0.00074 0.00592 0.07017 0.07610 -0.40326 D91 -2.69400 0.00081 0.00629 0.07071 0.07698 -2.61702 D92 1.72962 0.00089 0.00621 0.07249 0.07871 1.80833 D93 -2.73941 0.00052 0.00040 -0.01255 -0.01215 -2.75156 D94 1.33278 0.00025 0.00005 -0.01451 -0.01445 1.31833 D95 -0.88796 -0.00015 0.00039 -0.01408 -0.01369 -0.90165 D96 2.69562 -0.00033 0.00103 0.01511 0.01614 2.71176 D97 -1.35374 -0.00017 0.00109 0.01538 0.01648 -1.33726 D98 0.89467 -0.00009 -0.00009 0.01079 0.01069 0.90536 Item Value Threshold Converged? Maximum Force 0.003932 0.002500 NO RMS Force 0.000567 0.001667 YES Maximum Displacement 0.119354 0.010000 NO RMS Displacement 0.033648 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.360774 0.000000 3 C 7.870828 5.199084 0.000000 4 C 2.673336 2.126406 6.924282 0.000000 5 C 2.311772 3.525354 8.262089 1.412085 0.000000 6 C 2.215002 2.207906 6.022851 1.395823 2.376920 7 C 6.429752 4.222200 1.520062 5.708731 6.993104 8 C 4.363416 3.759480 3.779498 4.361384 5.383283 9 C 5.889237 4.501668 2.510201 5.584060 6.727861 10 C 4.315003 2.567717 3.645479 3.599019 4.827983 11 N 3.540234 4.296889 9.312113 2.419602 1.349597 12 N 1.338931 4.436848 8.657232 2.376737 1.348206 13 N 1.339975 3.523791 6.548013 2.453538 2.824923 14 N 4.033145 1.312497 6.497703 1.383134 2.564890 15 N 3.551861 1.384615 4.770082 2.202301 3.518120 16 O 4.243455 4.766589 4.651383 4.975151 5.776479 17 O 9.232581 8.160991 3.808137 9.312641 10.408987 18 O 8.813224 7.240229 3.385311 8.478511 9.600580 19 O 8.587126 6.452299 1.447759 8.002624 9.274310 20 O 5.666390 2.844651 2.494138 4.506706 5.859548 21 O 6.773629 5.905355 2.994306 6.855504 7.909131 22 P 8.298976 6.838952 2.646757 8.086806 9.235744 23 H 1.087055 5.394982 8.496930 3.759999 3.272273 24 H 5.419301 1.079944 4.698311 3.181413 4.559301 25 H 8.469231 5.504880 1.091284 7.359875 8.732333 26 H 8.044051 5.104011 1.096075 6.892141 8.237275 27 H 6.559997 4.777528 2.141290 6.108520 7.332798 28 H 3.982053 3.688302 4.464469 4.001584 4.913829 29 H 6.189990 4.473317 2.667208 5.632774 6.786738 30 H 4.354023 3.185506 4.085444 3.971903 5.085364 31 H 3.842861 5.282702 10.232835 3.323194 2.041572 32 H 4.358930 4.117151 9.269061 2.634672 2.052362 33 H 3.330198 4.608051 5.454128 4.413788 5.044290 34 H 9.704343 8.840567 4.612982 9.904067 10.949106 6 7 8 9 10 6 C 0.000000 7 C 4.674842 0.000000 8 C 3.088147 2.410763 0.000000 9 C 4.436514 1.531675 1.541521 0.000000 10 C 2.486429 2.225657 1.574715 2.388573 0.000000 11 N 3.640364 8.125327 6.646268 7.923719 6.008676 12 N 2.668334 7.280728 5.365127 6.836818 5.098266 13 N 1.345046 5.094957 3.079508 4.604915 3.003266 14 N 2.292699 5.492440 4.694707 5.624886 3.658466 15 N 1.377885 3.511573 2.530258 3.555133 1.446715 16 O 3.586678 3.249549 1.399463 2.459084 2.460209 17 O 8.085162 4.104514 5.030415 3.771694 5.897143 18 O 7.465006 3.904491 4.628161 3.214807 5.539058 19 O 6.960934 2.366958 4.274163 2.824429 4.560189 20 O 3.661289 1.426171 2.431079 2.309214 1.424056 21 O 5.620146 2.432299 2.538656 1.427955 3.628414 22 P 6.954379 2.977748 3.968151 2.518400 4.792683 23 H 3.205405 7.027073 4.838918 6.369205 5.025560 24 H 3.232769 3.989835 4.143563 4.532518 2.878247 25 H 6.539882 2.193035 4.592759 3.482653 4.157238 26 H 6.125986 2.179046 4.059404 2.786132 3.969784 27 H 4.980565 1.100676 2.748484 2.154725 2.528423 28 H 2.854484 3.252577 1.096862 2.176773 2.204098 29 H 4.654024 2.147589 2.144248 1.098133 2.905900 30 H 2.815032 2.625064 2.164534 3.008778 1.100241 31 H 4.418473 9.007436 7.395085 8.730683 6.858205 32 H 4.004301 8.190716 6.954021 8.111384 6.173834 33 H 3.034926 3.992416 1.897266 3.266480 2.659905 34 H 8.673979 4.915283 5.588164 4.370328 6.607715 11 12 13 14 15 11 N 0.000000 12 N 2.322197 0.000000 13 N 4.173558 2.413510 0.000000 14 N 3.082882 3.721207 3.592590 0.000000 15 N 4.621741 4.025621 2.445617 2.255303 0.000000 16 O 7.111950 5.454543 3.063069 5.572688 3.408480 17 O 11.650142 10.348037 7.993443 9.351512 7.240205 18 O 10.707677 9.729030 7.622607 8.355064 6.566694 19 O 10.402662 9.510724 7.262136 7.731965 5.829906 20 O 6.906649 6.328954 4.382954 4.139376 2.347148 21 O 9.154260 7.850754 5.535328 7.007261 4.876981 22 P 10.418434 9.306605 7.039515 8.024940 6.028446 23 H 4.377974 2.056582 2.061457 5.119320 4.473285 24 H 5.213847 5.513831 4.505268 2.132012 2.148040 25 H 9.730714 9.203911 7.148813 6.813614 5.229644 26 H 9.206638 8.727642 6.766893 6.354919 4.860615 27 H 8.515952 7.504892 5.227450 6.013640 3.936321 28 H 6.134790 4.889538 2.848521 4.425594 2.567436 29 H 7.893309 7.007651 4.977262 5.548963 3.750195 30 H 6.293928 5.223273 3.079425 4.164583 2.083489 31 H 1.007955 2.510478 4.724356 4.087336 5.512269 32 H 1.007537 3.240229 4.786555 2.812567 4.737106 33 H 6.392720 4.588761 2.241380 5.212826 3.226931 34 H 12.191408 10.833722 8.514845 9.992427 7.899762 16 17 18 19 20 16 O 0.000000 17 O 5.073387 0.000000 18 O 5.276294 2.621761 0.000000 19 O 4.854863 2.459313 2.637620 0.000000 20 O 3.494908 5.511286 4.995046 3.683628 0.000000 21 O 2.796431 2.530211 2.621641 2.553853 3.586090 22 P 4.408203 1.599815 1.477438 1.617495 4.292051 23 H 4.432290 9.452523 9.200599 9.072835 6.426120 24 H 5.269358 8.005799 7.012002 6.058775 2.592755 25 H 5.393911 4.447141 4.323744 2.040601 2.884632 26 H 5.142158 4.335444 3.186950 2.098762 2.768353 27 H 3.121550 3.997633 4.477977 2.588381 2.082925 28 H 2.069517 5.676128 4.850311 4.993683 3.062275 29 H 3.293249 4.177868 2.848834 3.097931 2.629459 30 H 2.429506 6.076078 6.168762 4.878567 2.069344 31 H 7.746911 12.419827 11.507022 11.280503 7.829882 32 H 7.571618 11.873695 10.818521 10.447713 6.891434 33 H 0.980694 6.045700 6.149013 5.780866 3.938322 34 H 5.593350 0.970460 2.666396 3.278885 6.288787 21 22 23 24 25 21 O 0.000000 22 P 1.633650 0.000000 23 H 7.068697 8.655294 0.000000 24 H 5.944353 6.644209 6.436792 0.000000 25 H 3.951573 3.536302 9.134656 4.871958 0.000000 26 H 3.427696 2.948442 8.731265 4.522787 1.784402 27 H 2.613097 3.269063 7.061402 4.629601 2.491284 28 H 3.151293 4.502309 4.484855 4.195882 5.346116 29 H 2.069231 2.686317 6.740962 4.423364 3.711154 30 H 3.984683 5.209117 4.959105 3.528695 4.430159 31 H 9.906968 11.224746 4.487958 6.216452 10.676806 32 H 9.416016 10.573929 5.274150 4.893453 9.621968 33 H 3.745504 5.359049 3.463538 5.285477 6.156004 34 H 3.055170 2.136487 9.865149 8.721203 5.309524 26 27 28 29 30 26 H 0.000000 27 H 3.071109 0.000000 28 H 4.502947 3.776108 0.000000 29 H 2.486183 3.049653 2.274853 0.000000 30 H 4.637582 2.446800 2.979623 3.766101 0.000000 31 H 10.141425 9.363200 6.846775 8.716640 7.092789 32 H 9.095274 8.646890 6.466269 8.008044 6.525040 33 H 5.888436 3.888410 2.218989 3.972101 2.552675 34 H 4.999162 4.886290 6.107831 4.645658 6.843206 31 32 33 34 31 H 0.000000 32 H 1.748379 0.000000 33 H 6.959421 6.938496 0.000000 34 H 12.931005 12.443456 6.538624 0.000000 Framework group C1[X(C10H12N5O6P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.865959 -2.039039 -0.205103 2 6 0 2.207923 1.987260 0.031939 3 6 0 -2.970666 1.855635 -0.410063 4 6 0 3.810799 0.601339 0.209737 5 6 0 5.012551 -0.119658 0.382771 6 6 0 2.701708 -0.154973 -0.172666 7 6 0 -1.806723 0.938628 -0.749064 8 6 0 -0.313371 -0.801191 -0.004276 9 6 0 -1.713515 -0.211914 0.257711 10 6 0 0.353337 0.402661 -0.769763 11 7 0 6.164522 0.476021 0.756323 12 7 0 5.009564 -1.450496 0.167081 13 7 0 2.664075 -1.479943 -0.401114 14 7 0 3.483267 1.938975 0.338231 15 7 0 1.667475 0.749796 -0.274261 16 8 0 -0.336190 -1.958855 -0.790270 17 8 0 -5.321786 -1.139008 -0.330978 18 8 0 -4.464622 -0.097118 1.916991 19 8 0 -4.153397 1.021693 -0.451223 20 8 0 -0.511311 1.529478 -0.666804 21 8 0 -2.832681 -1.088078 0.120392 22 15 0 -4.220918 -0.303042 0.474416 23 1 0 3.922365 -3.112473 -0.367106 24 1 0 1.595292 2.876524 0.018816 25 1 0 -3.128541 2.641968 -1.150102 26 1 0 -2.856239 2.308371 0.581561 27 1 0 -1.973319 0.518566 -1.752697 28 1 0 0.206244 -0.972581 0.946373 29 1 0 -1.707681 0.213630 1.270022 30 1 0 0.436270 0.099512 -1.824160 31 1 0 6.994703 -0.084112 0.870444 32 1 0 6.193759 1.469098 0.923877 33 1 0 0.601053 -2.245041 -0.828136 34 1 0 -5.820576 -1.705690 0.278836 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8119085 0.1200479 0.1107422 358 basis functions, 688 primitive gaussians, 358 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2065.8757056052 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -1454.80312251 A.U. after 12 cycles Convg = 0.8221D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002346337 RMS 0.000359862 Step number 12 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.11D+00 RLast= 1.92D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00205 0.00645 0.00859 0.00923 0.01563 Eigenvalues --- 0.01771 0.02067 0.02111 0.02215 0.02234 Eigenvalues --- 0.02290 0.02364 0.02383 0.02690 0.02880 Eigenvalues --- 0.02903 0.03023 0.03364 0.03760 0.04271 Eigenvalues --- 0.04672 0.04783 0.05036 0.05233 0.05320 Eigenvalues --- 0.05428 0.05635 0.05922 0.05965 0.06270 Eigenvalues --- 0.06667 0.07347 0.08347 0.10196 0.11207 Eigenvalues --- 0.11566 0.13404 0.14012 0.14242 0.15171 Eigenvalues --- 0.15767 0.15930 0.16000 0.16002 0.16010 Eigenvalues --- 0.16206 0.16536 0.18093 0.18773 0.19825 Eigenvalues --- 0.19998 0.20952 0.22753 0.23639 0.23852 Eigenvalues --- 0.24894 0.25005 0.25034 0.26427 0.26452 Eigenvalues --- 0.27059 0.27375 0.32224 0.33614 0.33659 Eigenvalues --- 0.33814 0.34344 0.34382 0.34651 0.36777 Eigenvalues --- 0.38044 0.40140 0.40160 0.41793 0.43246 Eigenvalues --- 0.44112 0.44818 0.49256 0.49811 0.50586 Eigenvalues --- 0.50991 0.51209 0.51789 0.53083 0.53583 Eigenvalues --- 0.54301 0.55222 0.56570 0.61048 0.63229 Eigenvalues --- 0.63723 0.65654 0.78551 0.82036 0.92852 Eigenvalues --- 1.020191000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.209 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.11650 0.05245 -0.28114 0.11218 Cosine: 0.659 > 0.500 Length: 1.415 GDIIS step was calculated using 4 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.01670612 RMS(Int)= 0.00011063 Iteration 2 RMS(Cart)= 0.00017135 RMS(Int)= 0.00003415 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003415 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53021 0.00004 -0.00015 -0.00014 -0.00028 2.52993 R2 2.53219 0.00015 0.00000 0.00041 0.00042 2.53260 R3 2.05424 0.00040 0.00078 0.00117 0.00195 2.05619 R4 2.48026 0.00000 -0.00076 -0.00047 -0.00123 2.47903 R5 2.61654 0.00030 0.00112 0.00129 0.00240 2.61894 R6 2.04080 0.00026 0.00057 0.00078 0.00135 2.04215 R7 2.87250 0.00007 -0.00031 -0.00060 -0.00092 2.87158 R8 2.73587 0.00077 -0.00029 0.00130 0.00101 2.73688 R9 2.06223 -0.00000 0.00004 -0.00000 0.00003 2.06226 R10 2.07128 0.00001 0.00008 0.00015 0.00023 2.07151 R11 2.66845 -0.00004 0.00016 0.00003 0.00019 2.66865 R12 2.63772 -0.00015 -0.00014 -0.00068 -0.00081 2.63691 R13 2.61374 0.00069 0.00075 0.00163 0.00241 2.61615 R14 2.55037 0.00029 0.00061 0.00082 0.00143 2.55179 R15 2.54774 0.00015 -0.00018 0.00031 0.00012 2.54786 R16 2.54177 -0.00008 -0.00021 0.00007 -0.00014 2.54162 R17 2.60383 -0.00031 0.00052 -0.00044 0.00006 2.60389 R18 2.89445 0.00019 -0.00030 -0.00113 -0.00144 2.89301 R19 2.69507 0.00007 -0.00063 -0.00028 -0.00092 2.69415 R20 2.07998 -0.00007 0.00003 0.00000 0.00003 2.08000 R21 2.91305 -0.00015 -0.00071 -0.00041 -0.00111 2.91194 R22 2.97578 -0.00012 0.00133 0.00116 0.00250 2.97828 R23 2.64460 0.00008 0.00017 -0.00061 -0.00044 2.64416 R24 2.07277 -0.00014 0.00035 -0.00001 0.00034 2.07311 R25 2.69844 0.00108 0.00055 0.00234 0.00289 2.70133 R26 2.07517 -0.00006 0.00010 -0.00023 -0.00014 2.07503 R27 2.73390 -0.00003 -0.00133 -0.00120 -0.00252 2.73137 R28 2.69108 -0.00034 -0.00005 -0.00112 -0.00117 2.68990 R29 2.07915 -0.00007 0.00011 0.00026 0.00037 2.07952 R30 1.90476 0.00050 0.00067 0.00101 0.00168 1.90644 R31 1.90397 0.00049 0.00067 0.00100 0.00167 1.90564 R32 1.85324 -0.00084 -0.00003 -0.00092 -0.00095 1.85229 R33 3.02321 0.00115 -0.00245 -0.00179 -0.00424 3.01897 R34 1.83390 0.00116 0.00067 0.00146 0.00213 1.83603 R35 2.79195 0.00079 0.00038 0.00094 0.00132 2.79327 R36 3.05662 0.00235 -0.00073 0.00186 0.00113 3.05775 R37 3.08715 0.00042 -0.00254 -0.00201 -0.00455 3.08260 A1 2.24382 0.00010 0.00036 0.00031 0.00062 2.24445 A2 2.01658 -0.00011 -0.00023 -0.00066 -0.00094 2.01563 A3 2.02279 0.00000 -0.00004 0.00035 0.00025 2.02304 A4 1.98014 -0.00022 0.00028 -0.00091 -0.00067 1.97946 A5 2.19488 0.00019 0.00072 0.00195 0.00269 2.19756 A6 2.10809 0.00003 -0.00097 -0.00102 -0.00196 2.10613 A7 1.84597 0.00008 0.00055 0.00029 0.00089 1.84686 A8 1.97603 0.00005 0.00016 0.00026 0.00038 1.97641 A9 1.95089 -0.00014 -0.00025 -0.00052 -0.00076 1.95013 A10 1.85208 -0.00009 0.00000 -0.00012 -0.00014 1.85195 A11 1.92723 0.00005 -0.00016 -0.00001 -0.00017 1.92706 A12 1.90815 0.00006 -0.00027 0.00012 -0.00015 1.90800 A13 2.01877 -0.00022 -0.00058 -0.00148 -0.00208 2.01669 A14 2.32395 0.00034 0.00069 0.00210 0.00279 2.32674 A15 1.94047 -0.00012 -0.00010 -0.00062 -0.00071 1.93976 A16 2.13528 0.00014 -0.00012 0.00018 0.00005 2.13534 A17 2.07433 -0.00006 0.00021 0.00007 0.00028 2.07461 A18 2.07357 -0.00008 -0.00009 -0.00025 -0.00034 2.07324 A19 2.21744 0.00058 0.00079 0.00271 0.00350 2.22094 A20 1.83466 0.00009 0.00028 0.00046 0.00070 1.83536 A21 2.23104 -0.00067 -0.00107 -0.00311 -0.00417 2.22687 A22 1.93175 0.00017 0.00018 0.00075 0.00095 1.93270 A23 2.01831 -0.00017 -0.00064 -0.00141 -0.00208 2.01622 A24 1.89409 0.00001 0.00072 0.00075 0.00146 1.89555 A25 1.79058 -0.00002 0.00013 0.00018 0.00034 1.79091 A26 1.89852 0.00002 -0.00081 -0.00075 -0.00155 1.89697 A27 1.92643 0.00001 0.00032 0.00045 0.00077 1.92720 A28 1.74663 0.00006 0.00001 -0.00027 -0.00013 1.74650 A29 1.97889 -0.00002 -0.00242 -0.00068 -0.00313 1.97576 A30 1.92060 0.00017 0.00038 0.00271 0.00305 1.92366 A31 1.94581 -0.00011 0.00012 -0.00205 -0.00197 1.94384 A32 1.91792 -0.00018 0.00111 -0.00031 0.00077 1.91870 A33 1.94469 0.00007 0.00080 0.00053 0.00134 1.94603 A34 1.80360 -0.00014 -0.00006 -0.00082 -0.00081 1.80279 A35 1.92836 0.00020 -0.00039 -0.00005 -0.00043 1.92793 A36 1.89143 0.00002 0.00081 0.00047 0.00127 1.89270 A37 2.04989 -0.00007 -0.00034 -0.00068 -0.00107 2.04882 A38 1.87547 0.00005 0.00030 0.00110 0.00138 1.87685 A39 1.90772 -0.00005 -0.00020 0.00005 -0.00013 1.90759 A40 1.98398 -0.00076 0.00174 -0.00286 -0.00117 1.98281 A41 1.88884 0.00009 0.00004 0.00048 0.00063 1.88946 A42 1.86203 0.00006 -0.00079 -0.00228 -0.00308 1.85895 A43 1.91442 0.00043 -0.00122 0.00236 0.00110 1.91552 A44 1.90273 0.00019 -0.00022 0.00106 0.00085 1.90358 A45 1.91036 -0.00001 0.00044 0.00125 0.00167 1.91203 A46 2.08183 -0.00003 -0.00002 -0.00009 -0.00011 2.08172 A47 2.10115 0.00004 -0.00012 -0.00007 -0.00019 2.10096 A48 2.10019 -0.00000 0.00014 0.00016 0.00030 2.10049 A49 2.07175 0.00005 -0.00014 0.00037 0.00023 2.07198 A50 1.94022 -0.00045 -0.00063 -0.00194 -0.00256 1.93765 A51 1.81728 0.00001 0.00009 0.00068 0.00078 1.81806 A52 1.85206 0.00024 -0.00051 0.00042 -0.00002 1.85204 A53 2.27148 0.00166 0.00049 0.00596 0.00659 2.27807 A54 2.15257 -0.00187 0.00016 -0.00618 -0.00585 2.14672 A55 1.82090 0.00035 0.00111 0.00155 0.00266 1.82356 A56 1.92033 0.00018 0.00109 -0.00028 0.00081 1.92114 A57 2.08243 -0.00011 0.00250 -0.00007 0.00254 2.08497 A58 1.79211 -0.00007 0.00246 0.00085 0.00341 1.79552 A59 1.92872 0.00001 0.00221 0.00019 0.00249 1.93120 A60 2.03854 -0.00005 0.00032 -0.00022 0.00011 2.03866 A61 1.74020 0.00000 0.00030 0.00048 0.00076 1.74096 A62 1.79728 -0.00014 -0.00069 -0.00218 -0.00289 1.79439 A63 2.03924 0.00011 -0.00098 -0.00014 -0.00114 2.03810 A64 2.00286 0.00024 0.00037 0.00206 0.00241 2.00526 A65 1.80707 -0.00023 0.00072 -0.00044 0.00038 1.80745 D1 -0.00451 0.00011 -0.00452 0.00088 -0.00363 -0.00814 D2 3.13936 0.00000 0.00471 0.00281 0.00753 -3.13630 D3 0.00011 0.00002 0.00388 0.00264 0.00652 0.00663 D4 3.13942 0.00012 -0.00538 0.00070 -0.00468 3.13474 D5 0.01529 -0.00007 -0.00229 -0.00360 -0.00589 0.00940 D6 -3.14009 -0.00002 0.00126 -0.00223 -0.00092 -3.14101 D7 -0.01847 0.00000 0.00326 0.00134 0.00461 -0.01386 D8 -3.03328 0.00000 -0.00159 0.00012 -0.00139 -3.03467 D9 3.13615 -0.00005 -0.00012 0.00002 -0.00012 3.13603 D10 0.12134 -0.00005 -0.00498 -0.00121 -0.00612 0.11522 D11 -1.03424 -0.00009 0.00123 0.00111 0.00231 -1.03193 D12 -3.06028 -0.00008 0.00133 0.00126 0.00256 -3.05771 D13 1.04788 0.00003 0.00080 0.00110 0.00189 1.04976 D14 -3.05505 -0.00006 0.00080 0.00094 0.00173 -3.05332 D15 1.20210 -0.00004 0.00090 0.00109 0.00198 1.20408 D16 -0.97293 0.00007 0.00037 0.00092 0.00130 -0.97163 D17 1.06389 -0.00006 0.00124 0.00099 0.00224 1.06613 D18 -0.96214 -0.00004 0.00134 0.00115 0.00248 -0.95966 D19 -3.13717 0.00007 0.00081 0.00098 0.00181 -3.13537 D20 0.97986 -0.00022 -0.00449 -0.00112 -0.00556 0.97430 D21 3.08349 -0.00017 -0.00403 -0.00073 -0.00474 3.07876 D22 -1.13368 -0.00012 -0.00443 -0.00067 -0.00508 -1.13877 D23 -3.13644 -0.00008 0.00185 -0.00209 -0.00024 -3.13669 D24 0.00530 -0.00001 0.00132 0.00076 0.00207 0.00736 D25 0.00811 -0.00005 -0.00102 -0.00143 -0.00246 0.00565 D26 -3.13334 0.00003 -0.00155 0.00142 -0.00015 -3.13349 D27 -0.01069 0.00014 -0.00187 0.00326 0.00142 -0.00928 D28 3.13958 -0.00009 -0.00081 -0.00334 -0.00414 3.13543 D29 3.12858 0.00012 0.00038 0.00275 0.00315 3.13174 D30 -0.00433 -0.00012 0.00144 -0.00385 -0.00240 -0.00673 D31 3.13228 0.00008 0.00323 0.00393 0.00718 3.13946 D32 -0.00645 0.00011 0.00046 0.00457 0.00504 -0.00141 D33 3.13656 0.00011 -0.00032 0.00308 0.00276 3.13932 D34 0.00026 0.00010 -0.00074 0.00322 0.00248 0.00274 D35 -0.00518 0.00003 0.00022 0.00023 0.00045 -0.00473 D36 -3.14148 0.00002 -0.00020 0.00037 0.00017 -3.14131 D37 0.00133 -0.00011 0.00146 -0.00262 -0.00117 0.00016 D38 -3.14012 -0.00003 0.00094 0.00013 0.00105 -3.13907 D39 0.00789 -0.00015 -0.00049 -0.00473 -0.00524 0.00264 D40 3.13887 0.00014 -0.00179 0.00336 0.00156 3.14044 D41 0.01284 0.00007 -0.00268 0.00155 -0.00113 0.01172 D42 3.03849 0.00037 0.00157 0.00373 0.00540 3.04389 D43 -3.11998 -0.00017 -0.00160 -0.00515 -0.00676 -3.12674 D44 -0.09434 0.00013 0.00265 -0.00297 -0.00024 -0.09457 D45 -2.89386 0.00008 -0.00095 -0.00225 -0.00321 -2.89707 D46 1.18209 0.00015 -0.00027 -0.00088 -0.00114 1.18095 D47 -0.90762 0.00008 -0.00031 -0.00120 -0.00151 -0.90913 D48 -0.73078 -0.00004 -0.00154 -0.00343 -0.00499 -0.73577 D49 -2.93802 0.00003 -0.00086 -0.00206 -0.00292 -2.94094 D50 1.25546 -0.00004 -0.00090 -0.00238 -0.00329 1.25217 D51 1.30988 -0.00004 -0.00145 -0.00314 -0.00460 1.30528 D52 -0.89735 0.00003 -0.00077 -0.00177 -0.00253 -0.89989 D53 -2.98706 -0.00004 -0.00081 -0.00210 -0.00290 -2.98996 D54 2.94980 0.00017 -0.00373 -0.00059 -0.00426 2.94555 D55 0.84543 0.00007 -0.00372 -0.00086 -0.00453 0.84090 D56 -1.17519 0.00006 -0.00299 -0.00029 -0.00325 -1.17845 D57 0.32334 0.00004 0.00592 0.00596 0.01188 0.33522 D58 2.45098 0.00014 0.00517 0.00488 0.01006 2.46104 D59 -1.67441 0.00006 0.00491 0.00536 0.01026 -1.66415 D60 -1.75053 0.00014 0.00683 0.00882 0.01564 -1.73488 D61 0.37710 0.00024 0.00608 0.00774 0.01383 0.39093 D62 2.53490 0.00017 0.00582 0.00822 0.01402 2.54892 D63 2.34153 -0.00008 0.00732 0.00649 0.01382 2.35536 D64 -1.81402 0.00002 0.00658 0.00541 0.01201 -1.80201 D65 0.34378 -0.00005 0.00632 0.00589 0.01220 0.35598 D66 2.30609 0.00013 -0.00917 -0.00557 -0.01474 2.29135 D67 0.17478 0.00002 -0.00879 -0.00703 -0.01582 0.15896 D68 -1.87938 -0.00005 -0.00892 -0.00753 -0.01646 -1.89584 D69 -1.87910 0.00009 -0.01191 -0.00739 -0.01929 -1.89839 D70 2.27278 -0.00002 -0.01153 -0.00885 -0.02037 2.25241 D71 0.21862 -0.00009 -0.01166 -0.00936 -0.02102 0.19761 D72 0.28588 -0.00002 -0.01001 -0.00838 -0.01840 0.26748 D73 -1.84543 -0.00013 -0.00964 -0.00984 -0.01948 -1.86491 D74 2.38360 -0.00020 -0.00977 -0.01034 -0.02013 2.36347 D75 -3.08579 -0.00018 -0.00899 -0.01838 -0.02732 -3.11311 D76 1.24218 -0.00018 -0.00764 -0.01636 -0.02405 1.21813 D77 -0.90761 0.00009 -0.00974 -0.01486 -0.02460 -0.93220 D78 -1.10655 -0.00014 0.00148 -0.00064 0.00082 -1.10573 D79 3.11471 -0.00005 0.00211 0.00096 0.00299 3.11770 D80 0.97331 -0.00003 0.00213 -0.00005 0.00204 0.97535 D81 -2.33044 0.00010 0.01794 0.00107 0.01897 -2.31147 D82 0.95706 -0.00009 0.01250 -0.00096 0.01152 0.96858 D83 -0.21336 0.00001 0.01831 0.00145 0.01978 -0.19358 D84 3.07415 -0.00017 0.01286 -0.00058 0.01233 3.08648 D85 1.87817 0.00037 0.01798 0.00504 0.02300 1.90118 D86 -1.11751 0.00019 0.01253 0.00301 0.01555 -1.10195 D87 -0.64252 -0.00006 0.00795 0.00539 0.01332 -0.62920 D88 -2.81590 0.00054 0.00654 0.00711 0.01364 -2.80226 D89 1.38042 0.00006 0.00729 0.00361 0.01090 1.39132 D90 -0.40326 0.00069 -0.00398 0.03230 0.02831 -0.37494 D91 -2.61702 0.00058 -0.00316 0.03223 0.02912 -2.58790 D92 1.80833 0.00086 -0.00384 0.03309 0.02921 1.83754 D93 -2.75156 0.00044 0.00669 0.00206 0.00874 -2.74282 D94 1.31833 0.00044 0.00663 0.00205 0.00869 1.32702 D95 -0.90165 0.00023 0.00621 -0.00020 0.00600 -0.89565 D96 2.71176 -0.00032 -0.00401 0.00057 -0.00342 2.70834 D97 -1.33726 -0.00033 -0.00388 -0.00003 -0.00392 -1.34119 D98 0.90536 -0.00021 -0.00433 0.00084 -0.00347 0.90188 Item Value Threshold Converged? Maximum Force 0.002346 0.002500 YES RMS Force 0.000360 0.001667 YES Maximum Displacement 0.073107 0.010000 NO RMS Displacement 0.016656 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.360928 0.000000 3 C 7.859932 5.192647 0.000000 4 C 2.673998 2.127563 6.917869 0.000000 5 C 2.311857 3.526902 8.254245 1.412186 0.000000 6 C 2.213173 2.208929 6.016584 1.395395 2.375088 7 C 6.419322 4.223628 1.519576 5.706761 6.988721 8 C 4.355036 3.756482 3.778389 4.356043 5.374485 9 C 5.879325 4.489163 2.510001 5.572426 6.713847 10 C 4.303495 2.571562 3.645175 3.596386 4.822748 11 N 3.540803 4.300026 9.306407 2.420384 1.350351 12 N 1.338782 4.437685 8.647296 2.377077 1.348271 13 N 1.340196 3.523937 6.536816 2.455218 2.825890 14 N 4.034560 1.311846 6.490999 1.384407 2.567698 15 N 3.549336 1.385883 4.763720 2.202575 3.517548 16 O 4.247375 4.772931 4.639277 4.982603 5.781573 17 O 9.217876 8.149714 3.807026 9.299763 10.392267 18 O 8.809860 7.222067 3.392037 8.464909 9.584351 19 O 8.577802 6.446197 1.448295 7.996354 9.265848 20 O 5.657704 2.850631 2.491682 4.508020 5.859076 21 O 6.766704 5.896971 2.994101 6.847079 7.897347 22 P 8.290141 6.826480 2.649698 8.075406 9.221352 23 H 1.088088 5.396248 8.485722 3.761658 3.272870 24 H 5.419460 1.080659 4.690041 3.183802 4.562521 25 H 8.458488 5.507699 1.091302 7.359641 8.730602 26 H 8.032510 5.083532 1.096196 6.877142 8.222071 27 H 6.548112 4.790876 2.141956 6.113453 7.334009 28 H 3.968112 3.681012 4.471324 3.989117 4.896058 29 H 6.178057 4.445293 2.669117 5.610330 6.763091 30 H 4.329754 3.197093 4.093779 3.967786 5.076316 31 H 3.843451 5.286513 10.227083 3.324691 2.042916 32 H 4.360280 4.120894 9.265181 2.635720 2.053666 33 H 3.339330 4.614072 5.438707 4.424378 5.054341 34 H 9.709585 8.835495 4.610846 9.902626 10.945333 6 7 8 9 10 6 C 0.000000 7 C 4.671402 0.000000 8 C 3.085758 2.408931 0.000000 9 C 4.429526 1.530915 1.540934 0.000000 10 C 2.481346 2.227823 1.576038 2.389015 0.000000 11 N 3.639649 8.123740 6.637894 7.909189 6.006208 12 N 2.666030 7.272590 5.355234 6.823705 5.089254 13 N 1.344970 5.084225 3.072668 4.596419 2.991056 14 N 2.292838 5.492433 4.689642 5.611044 3.658978 15 N 1.377919 3.509833 2.529327 3.547456 1.445381 16 O 3.595730 3.236329 1.399228 2.455866 2.459496 17 O 8.076238 4.100046 5.022691 3.767838 5.896112 18 O 7.461295 3.910207 4.634128 3.220977 5.545129 19 O 6.956554 2.367785 4.273006 2.824488 4.563275 20 O 3.658891 1.425684 2.432238 2.308547 1.423436 21 O 5.617234 2.432533 2.538606 1.429482 3.633369 22 P 6.948794 2.979056 3.967553 2.519728 4.795898 23 H 3.205106 7.015512 4.830350 6.360294 5.014127 24 H 3.233829 3.991618 4.139808 4.517537 2.883637 25 H 6.536141 2.192882 4.591272 3.482346 4.157902 26 H 6.114903 2.178166 4.059812 2.786680 3.965579 27 H 4.980484 1.100691 2.742920 2.152920 2.533531 28 H 2.847540 3.257147 1.097043 2.178617 2.205970 29 H 4.640325 2.147817 2.144723 1.098060 2.901374 30 H 2.803672 2.634760 2.163467 3.015785 1.100436 31 H 4.417994 9.005158 7.386172 8.716216 6.854979 32 H 4.004531 8.192004 6.947022 8.097027 6.174286 33 H 3.045512 3.974213 1.898573 3.265398 2.648633 34 H 8.679754 4.917716 5.596905 4.378619 6.618925 11 12 13 14 15 11 N 0.000000 12 N 2.322671 0.000000 13 N 4.175251 2.413937 0.000000 14 N 3.087225 3.723480 3.593837 0.000000 15 N 4.622822 4.023810 2.443079 2.255339 0.000000 16 O 7.117560 5.458125 3.068375 5.579052 3.415200 17 O 11.632692 10.330641 7.980952 9.337660 7.232118 18 O 10.687144 9.717803 7.621667 8.334755 6.560819 19 O 10.395147 9.500918 7.253443 7.724675 5.825664 20 O 6.909998 6.323971 4.372928 4.143878 2.346454 21 O 9.141110 7.839810 5.530826 6.996586 4.873990 22 P 10.402421 9.293564 7.032670 8.010425 6.022375 23 H 4.378602 2.056683 2.062649 5.121779 4.471857 24 H 5.219561 5.515647 4.504607 2.133486 2.148602 25 H 9.733369 9.197202 7.137097 6.816177 5.227244 26 H 9.191504 8.713958 6.755235 6.335335 4.846918 27 H 8.521751 7.498648 5.215257 6.024283 3.941022 28 H 6.116587 4.871514 2.838067 4.414668 2.564800 29 H 7.867058 6.988853 4.967098 5.520453 3.733327 30 H 6.289683 5.205662 3.054225 4.169423 2.083095 31 H 1.008845 2.511131 4.726138 4.092504 5.513583 32 H 1.008422 3.241466 4.789002 2.817140 4.739352 33 H 6.403524 4.598051 2.250439 5.221182 3.231477 34 H 12.184677 10.833173 8.521849 9.985643 7.902992 16 17 18 19 20 16 O 0.000000 17 O 5.058206 0.000000 18 O 5.280270 2.620501 0.000000 19 O 4.844058 2.458853 2.637798 0.000000 20 O 3.486445 5.506455 5.000921 3.682894 0.000000 21 O 2.794284 2.523664 2.622158 2.552809 3.586909 22 P 4.402401 1.597573 1.478136 1.618093 4.292808 23 H 4.435106 9.437378 9.199637 9.063245 6.416515 24 H 5.272690 7.992541 6.987631 6.050312 2.600693 25 H 5.378299 4.444832 4.329488 2.040973 2.883045 26 H 5.134963 4.338052 3.197896 2.099199 2.763872 27 H 3.099656 3.991777 4.482076 2.591412 2.083059 28 H 2.070379 5.667663 4.859006 4.996574 3.072469 29 H 3.294722 4.177330 2.858377 3.098939 2.628138 30 H 2.422556 6.086234 6.183574 4.893299 2.070147 31 H 7.751923 12.401329 11.487015 11.272691 7.832674 32 H 7.578427 11.857215 10.795096 10.441473 6.898146 33 H 0.980191 6.031328 6.160974 5.768132 3.923138 34 H 5.600918 0.971587 2.660914 3.273207 6.291747 21 22 23 24 25 21 O 0.000000 22 P 1.631243 0.000000 23 H 7.062334 8.647226 0.000000 24 H 5.933134 6.628095 6.437817 0.000000 25 H 3.950738 3.538260 9.122280 4.875932 0.000000 26 H 3.428993 2.954041 8.721260 4.496222 1.784422 27 H 2.612426 3.269735 7.046210 4.646135 2.492031 28 H 3.148632 4.502840 4.470546 4.189638 5.353459 29 H 2.070403 2.689813 6.732057 4.390580 3.713257 30 H 3.998932 5.222745 4.933509 3.546070 4.438729 31 H 9.893340 11.208493 4.488043 6.222885 10.678921 32 H 9.402959 10.557542 5.275759 4.900280 9.628413 33 H 3.746417 5.356435 3.471768 5.287797 6.133848 34 H 3.063462 2.135813 9.872370 8.710392 5.303576 26 27 28 29 30 26 H 0.000000 27 H 3.071284 0.000000 28 H 4.513230 3.774394 0.000000 29 H 2.489069 3.049064 2.280790 0.000000 30 H 4.640800 2.461951 2.974373 3.767546 0.000000 31 H 10.127359 9.367163 6.827867 8.691606 7.086131 32 H 9.079516 8.657758 6.449430 7.979631 6.526610 33 H 5.881032 3.856849 2.230582 3.979713 2.519791 34 H 4.999723 4.888388 6.115240 4.654581 6.866096 31 32 33 34 31 H 0.000000 32 H 1.750070 0.000000 33 H 6.970197 6.949984 0.000000 34 H 12.924339 12.435028 6.550058 0.000000 Framework group C1[X(C10H12N5O6P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.862252 -2.034543 -0.215741 2 6 0 2.201497 1.989715 0.039077 3 6 0 -2.967640 1.849198 -0.434068 4 6 0 3.806167 0.603891 0.215292 5 6 0 5.005253 -0.120087 0.395070 6 6 0 2.701158 -0.150730 -0.180473 7 6 0 -1.806207 0.927389 -0.766411 8 6 0 -0.310101 -0.803214 -0.011676 9 6 0 -1.706544 -0.208749 0.254843 10 6 0 0.357591 0.397420 -0.784050 11 7 0 6.155665 0.472013 0.781615 12 7 0 5.002880 -1.449484 0.170275 13 7 0 2.661098 -1.474492 -0.414979 14 7 0 3.475285 1.941504 0.349045 15 7 0 1.665665 0.752638 -0.282168 16 8 0 -0.344290 -1.959754 -0.798495 17 8 0 -5.312389 -1.147298 -0.305173 18 8 0 -4.455581 -0.077329 1.928227 19 8 0 -4.151560 1.015219 -0.453346 20 8 0 -0.511855 1.521231 -0.698717 21 8 0 -2.828459 -1.086690 0.136753 22 15 0 -4.213884 -0.300043 0.487093 23 1 0 3.918552 -3.109090 -0.377342 24 1 0 1.584946 2.877168 0.028238 25 1 0 -3.130863 2.624105 -1.184946 26 1 0 -2.845712 2.317313 0.549623 27 1 0 -1.977359 0.492017 -1.762743 28 1 0 0.215146 -0.976826 0.935677 29 1 0 -1.692983 0.229322 1.261643 30 1 0 0.449073 0.081495 -1.834184 31 1 0 6.985118 -0.090369 0.897817 32 1 0 6.184525 1.464737 0.956491 33 1 0 0.592845 -2.239536 -0.863879 34 1 0 -5.826654 -1.689733 0.315533 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8084595 0.1202661 0.1110588 358 basis functions, 688 primitive gaussians, 358 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2066.4766959487 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -1454.80322880 A.U. after 11 cycles Convg = 0.6382D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002787412 RMS 0.000347803 Step number 13 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.20D+00 RLast= 1.12D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00200 0.00483 0.00665 0.00925 0.01689 Eigenvalues --- 0.01761 0.01945 0.02096 0.02201 0.02234 Eigenvalues --- 0.02292 0.02347 0.02379 0.02757 0.02884 Eigenvalues --- 0.02903 0.03022 0.03691 0.04022 0.04336 Eigenvalues --- 0.04587 0.04760 0.05074 0.05223 0.05368 Eigenvalues --- 0.05424 0.05663 0.05880 0.05982 0.06296 Eigenvalues --- 0.06669 0.07350 0.08678 0.10213 0.11165 Eigenvalues --- 0.11570 0.13423 0.14019 0.14251 0.15170 Eigenvalues --- 0.15766 0.15999 0.16000 0.16008 0.16067 Eigenvalues --- 0.16246 0.16693 0.18163 0.18837 0.19843 Eigenvalues --- 0.19939 0.21043 0.22673 0.23618 0.23826 Eigenvalues --- 0.24984 0.24999 0.25273 0.26451 0.26664 Eigenvalues --- 0.27055 0.27377 0.31000 0.33607 0.33650 Eigenvalues --- 0.33822 0.34317 0.34354 0.34650 0.36651 Eigenvalues --- 0.38150 0.40076 0.41429 0.41785 0.43277 Eigenvalues --- 0.44115 0.45063 0.49587 0.49837 0.50572 Eigenvalues --- 0.50956 0.51186 0.51613 0.52829 0.53301 Eigenvalues --- 0.53971 0.56228 0.56764 0.61048 0.63415 Eigenvalues --- 0.65010 0.72737 0.79564 0.82288 0.97302 Eigenvalues --- 1.027871000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.632 < 0.670 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.34114 -0.08490 -0.31340 0.05717 Cosine: 0.994 > 0.710 Length: 0.886 GDIIS step was calculated using 4 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.02363271 RMS(Int)= 0.00028694 Iteration 2 RMS(Cart)= 0.00039621 RMS(Int)= 0.00000561 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000561 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52993 0.00009 -0.00016 -0.00038 -0.00053 2.52940 R2 2.53260 0.00014 -0.00000 0.00065 0.00064 2.53324 R3 2.05619 -0.00028 0.00109 0.00043 0.00152 2.05771 R4 2.47903 0.00036 -0.00098 -0.00028 -0.00126 2.47777 R5 2.61894 -0.00057 0.00178 0.00017 0.00195 2.62089 R6 2.04215 -0.00024 0.00080 0.00027 0.00107 2.04322 R7 2.87158 0.00027 -0.00057 -0.00007 -0.00064 2.87094 R8 2.73688 0.00032 0.00002 0.00104 0.00105 2.73794 R9 2.06226 -0.00002 0.00005 -0.00002 0.00003 2.06229 R10 2.07151 -0.00004 0.00016 0.00002 0.00018 2.07169 R11 2.66865 -0.00013 0.00013 0.00007 0.00020 2.66885 R12 2.63691 0.00012 -0.00055 0.00025 -0.00029 2.63662 R13 2.61615 -0.00025 0.00132 0.00053 0.00185 2.61800 R14 2.55179 -0.00043 0.00092 0.00013 0.00105 2.55285 R15 2.54786 0.00014 -0.00011 0.00015 0.00004 2.54791 R16 2.54162 0.00003 -0.00025 0.00044 0.00019 2.54182 R17 2.60389 -0.00028 0.00008 0.00039 0.00047 2.60436 R18 2.89301 0.00026 -0.00054 -0.00091 -0.00145 2.89156 R19 2.69415 0.00023 -0.00105 0.00020 -0.00084 2.69332 R20 2.08000 -0.00008 0.00018 -0.00012 0.00007 2.08007 R21 2.91194 -0.00025 -0.00007 -0.00139 -0.00146 2.91048 R22 2.97828 0.00017 0.00153 0.00270 0.00423 2.98251 R23 2.64416 0.00017 -0.00050 -0.00018 -0.00068 2.64348 R24 2.07311 -0.00028 0.00050 -0.00039 0.00010 2.07322 R25 2.70133 0.00021 0.00147 0.00155 0.00302 2.70434 R26 2.07503 -0.00003 -0.00013 -0.00003 -0.00016 2.07487 R27 2.73137 0.00073 -0.00238 0.00108 -0.00130 2.73007 R28 2.68990 -0.00014 -0.00052 -0.00075 -0.00127 2.68863 R29 2.07952 -0.00019 0.00049 -0.00027 0.00022 2.07974 R30 1.90644 -0.00032 0.00095 0.00044 0.00139 1.90783 R31 1.90564 -0.00033 0.00096 0.00040 0.00136 1.90700 R32 1.85229 -0.00059 0.00006 -0.00089 -0.00083 1.85147 R33 3.01897 0.00279 -0.00481 0.00037 -0.00445 3.01453 R34 1.83603 0.00002 0.00088 0.00102 0.00190 1.83793 R35 2.79327 0.00000 0.00084 0.00064 0.00148 2.79475 R36 3.05775 0.00220 -0.00080 0.00294 0.00214 3.05989 R37 3.08260 0.00149 -0.00463 -0.00066 -0.00530 3.07731 A1 2.24445 -0.00010 0.00043 -0.00014 0.00029 2.24474 A2 2.01563 0.00007 -0.00044 -0.00025 -0.00069 2.01494 A3 2.02304 0.00004 -0.00004 0.00047 0.00044 2.02348 A4 1.97946 0.00007 -0.00035 0.00077 0.00043 1.97989 A5 2.19756 -0.00020 0.00173 -0.00012 0.00161 2.19917 A6 2.10613 0.00013 -0.00139 -0.00066 -0.00205 2.10407 A7 1.84686 0.00026 -0.00090 0.00179 0.00089 1.84775 A8 1.97641 -0.00004 0.00043 -0.00027 0.00016 1.97657 A9 1.95013 -0.00014 0.00022 -0.00097 -0.00075 1.94938 A10 1.85195 -0.00014 0.00035 -0.00042 -0.00006 1.85189 A11 1.92706 -0.00002 0.00005 -0.00020 -0.00015 1.92690 A12 1.90800 0.00009 -0.00017 0.00013 -0.00004 1.90796 A13 2.01669 0.00019 -0.00127 0.00008 -0.00120 2.01549 A14 2.32674 -0.00010 0.00154 0.00046 0.00199 2.32873 A15 1.93976 -0.00010 -0.00025 -0.00054 -0.00080 1.93896 A16 2.13534 0.00021 -0.00027 0.00065 0.00039 2.13573 A17 2.07461 -0.00010 0.00020 0.00017 0.00038 2.07499 A18 2.07324 -0.00011 0.00006 -0.00083 -0.00077 2.07247 A19 2.22094 -0.00016 0.00205 -0.00037 0.00167 2.22261 A20 1.83536 0.00008 0.00036 0.00070 0.00107 1.83643 A21 2.22687 0.00008 -0.00241 -0.00032 -0.00273 2.22414 A22 1.93270 0.00015 0.00032 0.00064 0.00096 1.93365 A23 2.01622 -0.00014 0.00054 -0.00256 -0.00202 2.01421 A24 1.89555 -0.00004 -0.00001 0.00152 0.00151 1.89706 A25 1.79091 -0.00009 0.00057 -0.00094 -0.00038 1.79054 A26 1.89697 0.00012 -0.00181 0.00100 -0.00081 1.89615 A27 1.92720 0.00002 0.00025 0.00040 0.00065 1.92785 A28 1.74650 0.00002 -0.00045 -0.00018 -0.00066 1.74584 A29 1.97576 -0.00001 -0.00125 -0.00206 -0.00330 1.97246 A30 1.92366 0.00010 0.00022 0.00176 0.00199 1.92565 A31 1.94384 0.00007 -0.00011 -0.00036 -0.00046 1.94337 A32 1.91870 -0.00010 0.00128 0.00013 0.00142 1.92011 A33 1.94603 -0.00006 0.00031 0.00066 0.00096 1.94699 A34 1.80279 0.00000 0.00029 -0.00068 -0.00041 1.80238 A35 1.92793 0.00021 -0.00120 0.00075 -0.00045 1.92748 A36 1.89270 -0.00006 0.00093 0.00028 0.00121 1.89391 A37 2.04882 -0.00016 0.00027 -0.00109 -0.00081 2.04801 A38 1.87685 0.00003 0.00042 0.00096 0.00139 1.87824 A39 1.90759 -0.00002 -0.00055 -0.00016 -0.00071 1.90688 A40 1.98281 -0.00030 0.00046 0.00161 0.00208 1.98489 A41 1.88946 0.00003 -0.00016 -0.00024 -0.00043 1.88903 A42 1.85895 0.00029 -0.00174 0.00054 -0.00120 1.85775 A43 1.91552 0.00017 0.00088 -0.00141 -0.00052 1.91500 A44 1.90358 -0.00012 0.00050 -0.00062 -0.00012 1.90347 A45 1.91203 -0.00007 -0.00002 0.00016 0.00015 1.91217 A46 2.08172 -0.00003 0.00001 -0.00013 -0.00012 2.08160 A47 2.10096 0.00007 -0.00025 0.00019 -0.00006 2.10091 A48 2.10049 -0.00004 0.00024 -0.00006 0.00018 2.10067 A49 2.07198 0.00007 0.00005 0.00007 0.00011 2.07209 A50 1.93765 0.00011 -0.00148 0.00023 -0.00125 1.93640 A51 1.81806 -0.00010 0.00039 -0.00008 0.00031 1.81837 A52 1.85204 0.00005 -0.00017 -0.00089 -0.00107 1.85097 A53 2.27807 0.00089 0.00161 0.00400 0.00559 2.28367 A54 2.14672 -0.00093 -0.00186 -0.00256 -0.00443 2.14228 A55 1.82356 -0.00027 0.00127 -0.00172 -0.00045 1.82311 A56 1.92114 0.00013 0.00027 0.00057 0.00083 1.92197 A57 2.08497 -0.00022 0.00035 0.00165 0.00200 2.08697 A58 1.79552 -0.00008 0.00026 0.00232 0.00256 1.79809 A59 1.93120 0.00003 0.00069 0.00202 0.00270 1.93390 A60 2.03866 -0.00031 0.00003 -0.00146 -0.00142 2.03723 A61 1.74096 0.00015 0.00178 0.00080 0.00258 1.74354 A62 1.79439 0.00022 -0.00163 -0.00105 -0.00267 1.79172 A63 2.03810 0.00011 -0.00143 -0.00044 -0.00187 2.03623 A64 2.00526 0.00010 0.00170 0.00157 0.00327 2.00853 A65 1.80745 -0.00027 -0.00057 0.00058 0.00000 1.80745 D1 -0.00814 0.00032 -0.00191 0.00397 0.00206 -0.00607 D2 -3.13630 -0.00041 0.00086 -0.00342 -0.00256 -3.13886 D3 0.00663 -0.00030 0.00160 -0.00295 -0.00134 0.00529 D4 3.13474 0.00043 -0.00118 0.00447 0.00329 3.13803 D5 0.00940 0.00026 0.00172 0.00083 0.00255 0.01195 D6 -3.14101 0.00005 0.00094 0.00002 0.00096 -3.14005 D7 -0.01386 -0.00026 -0.00149 -0.00188 -0.00337 -0.01724 D8 -3.03467 -0.00022 0.00300 -0.00681 -0.00380 -3.03846 D9 3.13603 -0.00006 -0.00076 -0.00112 -0.00189 3.13413 D10 0.11522 -0.00002 0.00373 -0.00605 -0.00231 0.11290 D11 -1.03193 -0.00016 0.00006 0.00221 0.00227 -1.02966 D12 -3.05771 -0.00006 -0.00125 0.00464 0.00339 -3.05432 D13 1.04976 0.00005 -0.00197 0.00476 0.00279 1.05255 D14 -3.05332 -0.00013 -0.00004 0.00175 0.00171 -3.05161 D15 1.20408 -0.00002 -0.00135 0.00418 0.00283 1.20691 D16 -0.97163 0.00009 -0.00207 0.00431 0.00223 -0.96939 D17 1.06613 -0.00010 -0.00032 0.00254 0.00222 1.06835 D18 -0.95966 0.00000 -0.00163 0.00497 0.00334 -0.95631 D19 -3.13537 0.00012 -0.00235 0.00510 0.00274 -3.13262 D20 0.97430 -0.00015 0.00041 -0.00530 -0.00489 0.96941 D21 3.07876 -0.00014 0.00064 -0.00492 -0.00429 3.07447 D22 -1.13877 -0.00012 0.00066 -0.00511 -0.00445 -1.14321 D23 -3.13669 -0.00003 0.00156 -0.00114 0.00042 -3.13626 D24 0.00736 -0.00006 0.00150 -0.00060 0.00090 0.00826 D25 0.00565 -0.00001 -0.00109 -0.00052 -0.00162 0.00403 D26 -3.13349 -0.00005 -0.00115 0.00002 -0.00114 -3.13463 D27 -0.00928 0.00007 -0.00188 0.00159 -0.00028 -0.00956 D28 3.13543 0.00003 -0.00162 -0.00118 -0.00280 3.13264 D29 3.13174 0.00005 0.00021 0.00111 0.00131 3.13305 D30 -0.00673 0.00002 0.00046 -0.00167 -0.00121 -0.00794 D31 3.13946 -0.00018 0.00124 -0.00005 0.00120 3.14066 D32 -0.00141 -0.00017 -0.00133 0.00055 -0.00078 -0.00219 D33 3.13932 0.00003 -0.00024 0.00181 0.00157 3.14089 D34 0.00274 0.00004 0.00023 0.00203 0.00226 0.00500 D35 -0.00473 0.00006 -0.00018 0.00128 0.00110 -0.00363 D36 -3.14131 0.00007 0.00029 0.00150 0.00179 -3.13952 D37 0.00016 -0.00010 0.00013 -0.00182 -0.00169 -0.00154 D38 -3.13907 -0.00013 0.00007 -0.00130 -0.00124 -3.14031 D39 0.00264 0.00009 0.00042 0.00001 0.00043 0.00307 D40 3.14044 0.00014 0.00011 0.00339 0.00349 -3.13926 D41 0.01172 0.00013 0.00056 0.00204 0.00259 0.01431 D42 3.04389 0.00025 -0.00326 0.00705 0.00381 3.04769 D43 -3.12674 0.00010 0.00081 -0.00075 0.00006 -3.12668 D44 -0.09457 0.00021 -0.00300 0.00427 0.00128 -0.09329 D45 -2.89707 0.00007 -0.00061 -0.00258 -0.00319 -2.90026 D46 1.18095 0.00014 -0.00043 -0.00127 -0.00170 1.17925 D47 -0.90913 0.00008 0.00038 -0.00170 -0.00132 -0.91045 D48 -0.73577 -0.00008 0.00054 -0.00586 -0.00532 -0.74109 D49 -2.94094 -0.00000 0.00072 -0.00454 -0.00383 -2.94476 D50 1.25217 -0.00007 0.00153 -0.00497 -0.00344 1.24873 D51 1.30528 -0.00006 0.00034 -0.00545 -0.00511 1.30017 D52 -0.89989 0.00002 0.00052 -0.00413 -0.00362 -0.90350 D53 -2.98996 -0.00004 0.00133 -0.00456 -0.00324 -2.99320 D54 2.94555 0.00014 0.00085 -0.00266 -0.00182 2.94372 D55 0.84090 0.00009 -0.00022 -0.00141 -0.00165 0.83924 D56 -1.17845 -0.00001 0.00145 -0.00224 -0.00080 -1.17925 D57 0.33522 0.00003 -0.00073 0.01047 0.00974 0.34496 D58 2.46104 0.00021 -0.00189 0.01027 0.00838 2.46942 D59 -1.66415 0.00008 -0.00208 0.01007 0.00800 -1.65615 D60 -1.73488 -0.00006 0.00021 0.01189 0.01210 -1.72279 D61 0.39093 0.00012 -0.00095 0.01169 0.01073 0.40167 D62 2.54892 -0.00000 -0.00114 0.01149 0.01036 2.55928 D63 2.35536 -0.00004 0.00058 0.01118 0.01176 2.36712 D64 -1.80201 0.00013 -0.00058 0.01098 0.01040 -1.79161 D65 0.35598 0.00001 -0.00077 0.01079 0.01002 0.36600 D66 2.29135 0.00011 0.00168 -0.01304 -0.01136 2.27999 D67 0.15896 0.00007 0.00037 -0.01213 -0.01176 0.14720 D68 -1.89584 -0.00001 0.00140 -0.01248 -0.01108 -1.90692 D69 -1.89839 0.00014 -0.00007 -0.01567 -0.01574 -1.91413 D70 2.25241 0.00010 -0.00137 -0.01476 -0.01614 2.23627 D71 0.19761 0.00002 -0.00035 -0.01511 -0.01546 0.18214 D72 0.26748 0.00003 0.00117 -0.01498 -0.01381 0.25366 D73 -1.86491 -0.00001 -0.00014 -0.01408 -0.01422 -1.87913 D74 2.36347 -0.00009 0.00089 -0.01443 -0.01354 2.34993 D75 -3.11311 0.00025 -0.01376 -0.00381 -0.01758 -3.13069 D76 1.21813 0.00019 -0.01239 -0.00215 -0.01453 1.20360 D77 -0.93220 0.00032 -0.01419 -0.00253 -0.01673 -0.94893 D78 -1.10573 -0.00003 -0.00088 0.00145 0.00057 -1.10516 D79 3.11770 -0.00008 -0.00050 0.00252 0.00203 3.11973 D80 0.97535 0.00002 -0.00082 0.00216 0.00135 0.97670 D81 -2.31147 0.00030 0.00373 0.02865 0.03239 -2.27909 D82 0.96858 0.00026 0.00874 0.02280 0.03155 1.00013 D83 -0.19358 0.00026 0.00447 0.02841 0.03288 -0.16070 D84 3.08648 0.00022 0.00949 0.02256 0.03204 3.11851 D85 1.90118 0.00020 0.00529 0.02737 0.03267 1.93384 D86 -1.10195 0.00016 0.01030 0.02152 0.03183 -1.07013 D87 -0.62920 -0.00013 0.00005 0.00886 0.00892 -0.62028 D88 -2.80226 0.00011 -0.00098 0.00793 0.00695 -2.79530 D89 1.39132 0.00020 -0.00212 0.00946 0.00733 1.39865 D90 -0.37494 0.00066 0.02824 0.02676 0.05500 -0.31995 D91 -2.58790 0.00059 0.02868 0.02757 0.05625 -2.53166 D92 1.83754 0.00077 0.02917 0.02699 0.05617 1.89370 D93 -2.74282 0.00017 -0.00019 0.00721 0.00701 -2.73581 D94 1.32702 0.00037 -0.00075 0.00871 0.00797 1.33499 D95 -0.89565 0.00038 -0.00152 0.00648 0.00496 -0.89069 D96 2.70834 -0.00011 0.00281 -0.00350 -0.00068 2.70765 D97 -1.34119 -0.00026 0.00271 -0.00515 -0.00243 -1.34362 D98 0.90188 -0.00025 0.00157 -0.00421 -0.00264 0.89924 Item Value Threshold Converged? Maximum Force 0.002787 0.002500 NO RMS Force 0.000348 0.001667 YES Maximum Displacement 0.126802 0.010000 NO RMS Displacement 0.023619 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.360974 0.000000 3 C 7.863016 5.182864 0.000000 4 C 2.674543 2.128088 6.915025 0.000000 5 C 2.311712 3.527735 8.253043 1.412294 0.000000 6 C 2.212584 2.209064 6.016489 1.395241 2.374154 7 C 6.419689 4.221709 1.519235 5.707095 6.988997 8 C 4.373863 3.752562 3.777520 4.362435 5.382841 9 C 5.897793 4.474305 2.509918 5.572278 6.717611 10 C 4.296031 2.575170 3.644673 3.595341 4.819730 11 N 3.540784 4.302395 9.305193 2.421222 1.350908 12 N 1.338498 4.438127 8.648706 2.377455 1.348293 13 N 1.340535 3.523727 6.539103 2.456185 2.826260 14 N 4.035753 1.311178 6.482160 1.385384 2.569795 15 N 3.548448 1.386916 4.758679 2.203550 3.517943 16 O 4.271521 4.780040 4.628683 4.998802 5.799499 17 O 9.231727 8.136607 3.807950 9.297513 10.393046 18 O 8.848671 7.200388 3.397751 8.468015 9.595717 19 O 8.587507 6.436655 1.448853 7.995801 9.267587 20 O 5.652493 2.853027 2.489438 4.507989 5.858043 21 O 6.791535 5.886180 2.993678 6.850858 7.905256 22 P 8.312917 6.810875 2.652704 8.075769 9.226523 23 H 1.088892 5.397177 8.492129 3.762995 3.273179 24 H 5.419586 1.081226 4.673170 3.185240 4.564567 25 H 8.452524 5.506680 1.091317 7.357733 8.728011 26 H 8.041986 5.060266 1.096290 6.869889 8.219383 27 H 6.537672 4.799985 2.142802 6.115436 7.332727 28 H 4.000112 3.672813 4.476728 3.997251 4.908183 29 H 6.203769 4.415560 2.670961 5.604916 6.764960 30 H 4.298115 3.210656 4.098076 3.961454 5.063112 31 H 3.843156 5.289387 10.227333 3.326040 2.043945 32 H 4.361116 4.124098 9.262716 2.637003 2.054732 33 H 3.364759 4.622891 5.425423 4.443291 5.075604 34 H 9.765151 8.833993 4.605513 9.924425 10.975387 6 7 8 9 10 6 C 0.000000 7 C 4.672389 0.000000 8 C 3.098935 2.407334 0.000000 9 C 4.437460 1.530147 1.540159 0.000000 10 C 2.477964 2.229224 1.578276 2.389498 0.000000 11 N 3.639612 8.125098 6.644120 7.909803 6.005472 12 N 2.665051 7.272865 5.368906 6.835692 5.083545 13 N 1.345072 5.084157 3.093848 4.615126 2.982696 14 N 2.292890 5.490508 4.687639 5.598779 3.660393 15 N 1.378167 3.508496 2.532384 3.543455 1.444692 16 O 3.614886 3.225131 1.398870 2.452246 2.460719 17 O 8.080466 4.097842 5.015547 3.764593 5.895896 18 O 7.477787 3.915482 4.639795 3.227115 5.551137 19 O 6.960547 2.368744 4.271979 2.824713 4.565769 20 O 3.656731 1.425242 2.433189 2.307249 1.422761 21 O 5.629541 2.432805 2.538653 1.431078 3.638057 22 P 6.958023 2.980575 3.966675 2.520959 4.798778 23 H 3.205661 7.017195 4.853768 6.386261 5.006514 24 H 3.234016 3.986356 4.128975 4.491969 2.888191 25 H 6.533036 2.192704 4.589971 3.482044 4.157864 26 H 6.114517 2.177405 4.060387 2.787355 3.962006 27 H 4.978585 1.100726 2.737961 2.151673 2.536387 28 H 2.867755 3.260532 1.097098 2.179423 2.209033 29 H 4.647627 2.147981 2.145031 1.097975 2.898060 30 H 2.787151 2.640532 2.164580 3.021142 1.100552 31 H 4.418093 9.006875 7.394023 8.719728 6.853556 32 H 4.005387 8.194020 6.950543 8.092896 6.176119 33 H 3.064918 3.959178 1.897644 3.262196 2.641789 34 H 8.712774 4.924857 5.618168 4.395417 6.639314 11 12 13 14 15 11 N 0.000000 12 N 2.322641 0.000000 13 N 4.176140 2.414158 0.000000 14 N 3.090802 3.725278 3.594628 0.000000 15 N 4.624646 4.023444 2.441747 2.255979 0.000000 16 O 7.134675 5.479203 3.093196 5.589277 3.424806 17 O 11.630551 10.338871 7.993613 9.325245 7.227495 18 O 10.691263 9.745727 7.657738 8.315975 6.559529 19 O 10.395595 9.507323 7.262297 7.715973 5.823002 20 O 6.911549 6.320578 4.366842 4.145180 2.344907 21 O 9.145167 7.857146 5.555278 6.987718 4.874337 22 P 10.403416 9.309001 7.054106 7.996623 6.019508 23 H 4.378581 2.056642 2.063881 5.123787 4.471790 24 H 5.223790 5.516824 4.503918 2.134234 2.148773 25 H 9.733231 9.192628 7.130639 6.814505 5.224292 26 H 9.186401 8.718800 6.763384 6.314939 4.836437 27 H 8.523993 7.491867 5.204590 6.031151 3.943337 28 H 6.123805 4.893884 2.874458 4.409017 2.568829 29 H 7.863098 7.004632 4.992339 5.495238 3.722680 30 H 6.282386 5.181801 3.019897 4.176556 2.082500 31 H 1.009578 2.511017 4.726918 4.096744 5.515529 32 H 1.009143 3.242186 4.790744 2.821186 4.742322 33 H 6.424692 4.621586 2.275660 5.234853 3.239689 34 H 12.208629 10.878783 8.573364 9.987678 7.918616 16 17 18 19 20 16 O 0.000000 17 O 5.043484 0.000000 18 O 5.282972 2.617982 0.000000 19 O 4.834104 2.460608 2.637920 0.000000 20 O 3.480244 5.503544 5.005383 3.682304 0.000000 21 O 2.791454 2.516946 2.623117 2.551491 3.587426 22 P 4.395876 1.595220 1.478920 1.619226 4.293275 23 H 4.461829 9.459010 9.253123 9.077917 6.411220 24 H 5.273629 7.970382 6.947233 6.032342 2.603614 25 H 5.364821 4.445445 4.334326 2.041417 2.881860 26 H 5.128522 4.341432 3.207055 2.099648 2.759286 27 H 3.081307 3.990231 4.487035 2.595070 2.083158 28 H 2.070774 5.658609 4.866258 4.998400 3.080432 29 H 3.294949 4.176062 2.866930 3.099901 2.625962 30 H 2.421110 6.094510 6.195824 4.903378 2.069756 31 H 7.769985 12.401695 11.497270 11.275101 7.833953 32 H 7.594228 11.850799 10.788087 10.439260 6.902063 33 H 0.979754 6.016701 6.168158 5.756542 3.911827 34 H 5.624540 0.972593 2.649912 3.262257 6.299459 21 22 23 24 25 21 O 0.000000 22 P 1.628440 0.000000 23 H 7.096226 8.679755 0.000000 24 H 5.911406 6.599827 6.438655 0.000000 25 H 3.949700 3.540532 9.116261 4.874212 0.000000 26 H 3.429932 2.959221 8.737590 4.458254 1.784488 27 H 2.612928 3.271861 7.032764 4.658175 2.492460 28 H 3.145873 4.502126 4.510042 4.172529 5.359254 29 H 2.071214 2.692502 6.769317 4.343997 3.715254 30 H 4.010870 5.233079 4.896871 3.568195 4.442389 31 H 9.900501 11.213180 4.487236 6.227687 10.678680 32 H 9.401581 10.552153 5.276720 4.905679 9.630428 33 H 3.744997 5.351447 3.497968 5.291117 6.115672 34 H 3.083512 2.134972 9.942347 8.691674 5.292904 26 27 28 29 30 26 H 0.000000 27 H 3.071589 0.000000 28 H 4.521709 3.772371 0.000000 29 H 2.491936 3.048842 2.285113 0.000000 30 H 4.641240 2.470823 2.972768 3.768576 0.000000 31 H 10.125675 9.367713 6.838049 8.692740 7.075349 32 H 9.069378 8.664405 6.450896 7.966805 6.527126 33 H 5.873704 3.831690 2.236423 3.982740 2.500351 34 H 4.994305 4.898988 6.134669 4.667854 6.896941 31 32 33 34 31 H 0.000000 32 H 1.751420 0.000000 33 H 6.992160 6.970345 0.000000 34 H 12.954083 12.449075 6.576415 0.000000 Framework group C1[X(C10H12N5O6P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.881080 -2.025477 -0.233114 2 6 0 2.189504 1.983971 0.051484 3 6 0 -2.963618 1.836476 -0.482983 4 6 0 3.805215 0.609280 0.220187 5 6 0 5.008432 -0.108509 0.398015 6 6 0 2.707581 -0.150325 -0.185888 7 6 0 -1.804119 0.903914 -0.789517 8 6 0 -0.313978 -0.811073 0.006446 9 6 0 -1.707067 -0.205232 0.260115 10 6 0 0.361464 0.375068 -0.785893 11 7 0 6.154227 0.487369 0.794292 12 7 0 5.016222 -1.435774 0.160946 13 7 0 2.676376 -1.472263 -0.432306 14 7 0 3.461874 1.943551 0.365537 15 7 0 1.663639 0.744390 -0.280842 16 8 0 -0.357139 -1.978279 -0.763363 17 8 0 -5.309507 -1.156113 -0.278782 18 8 0 -4.464213 -0.029184 1.927875 19 8 0 -4.150168 1.005059 -0.478437 20 8 0 -0.510017 1.498480 -0.733784 21 8 0 -2.833016 -1.083370 0.164745 22 15 0 -4.215843 -0.288566 0.493219 23 1 0 3.947058 -3.098401 -0.406802 24 1 0 1.564014 2.865888 0.045570 25 1 0 -3.125449 2.590765 -1.254884 26 1 0 -2.839968 2.331344 0.487413 27 1 0 -1.973396 0.442457 -1.774403 28 1 0 0.209585 -0.974087 0.956674 29 1 0 -1.691947 0.257358 1.255772 30 1 0 0.463119 0.035630 -1.827845 31 1 0 6.987585 -0.071212 0.907205 32 1 0 6.175812 1.479002 0.980214 33 1 0 0.579144 -2.257234 -0.837357 34 1 0 -5.858766 -1.645225 0.357630 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8092242 0.1200586 0.1110125 358 basis functions, 688 primitive gaussians, 358 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2066.0357684490 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -1454.80333224 A.U. after 11 cycles Convg = 0.8327D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004386580 RMS 0.000497197 Step number 14 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.22D+00 RLast= 1.42D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00212 0.00302 0.00705 0.00930 0.01662 Eigenvalues --- 0.01751 0.01900 0.02096 0.02196 0.02233 Eigenvalues --- 0.02317 0.02342 0.02381 0.02780 0.02885 Eigenvalues --- 0.02904 0.03036 0.03684 0.03982 0.04332 Eigenvalues --- 0.04541 0.04748 0.05057 0.05213 0.05332 Eigenvalues --- 0.05414 0.05657 0.05898 0.05996 0.06302 Eigenvalues --- 0.06665 0.07357 0.08652 0.10256 0.11264 Eigenvalues --- 0.11573 0.13428 0.14004 0.14269 0.15083 Eigenvalues --- 0.15757 0.16000 0.16000 0.16006 0.16107 Eigenvalues --- 0.16402 0.16787 0.18395 0.18873 0.19867 Eigenvalues --- 0.19913 0.20959 0.22957 0.23648 0.23810 Eigenvalues --- 0.24990 0.24995 0.25378 0.26451 0.26595 Eigenvalues --- 0.27038 0.27458 0.30839 0.33605 0.33648 Eigenvalues --- 0.33834 0.34271 0.34350 0.34649 0.36661 Eigenvalues --- 0.38182 0.40031 0.41403 0.41981 0.43277 Eigenvalues --- 0.44116 0.45152 0.49385 0.50027 0.50672 Eigenvalues --- 0.50812 0.51084 0.51508 0.52567 0.53252 Eigenvalues --- 0.53954 0.56280 0.56807 0.61047 0.63274 Eigenvalues --- 0.64893 0.72882 0.80390 0.85424 0.99186 Eigenvalues --- 1.139581000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.300 < 0.560 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.53657 -0.07581 -0.55768 -0.12940 0.29200 DIIS coeff's: -0.06568 Cosine: 0.850 > 0.620 Length: 1.271 GDIIS step was calculated using 6 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.01723081 RMS(Int)= 0.00051557 Iteration 2 RMS(Cart)= 0.00055616 RMS(Int)= 0.00002812 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00002811 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002811 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52940 0.00038 -0.00024 0.00004 -0.00021 2.52919 R2 2.53324 -0.00010 0.00053 -0.00015 0.00037 2.53362 R3 2.05771 -0.00081 0.00106 -0.00045 0.00061 2.05832 R4 2.47777 0.00077 -0.00053 0.00012 -0.00042 2.47735 R5 2.62089 -0.00123 0.00111 -0.00073 0.00039 2.62128 R6 2.04322 -0.00063 0.00071 -0.00024 0.00047 2.04369 R7 2.87094 0.00039 -0.00054 -0.00003 -0.00057 2.87037 R8 2.73794 -0.00013 0.00142 0.00044 0.00187 2.73980 R9 2.06229 -0.00004 -0.00001 -0.00005 -0.00006 2.06223 R10 2.07169 -0.00008 0.00012 -0.00010 0.00002 2.07171 R11 2.66885 -0.00033 0.00001 -0.00034 -0.00033 2.66852 R12 2.63662 0.00008 -0.00045 0.00018 -0.00027 2.63635 R13 2.61800 -0.00072 0.00152 -0.00021 0.00130 2.61929 R14 2.55285 -0.00090 0.00069 -0.00039 0.00030 2.55315 R15 2.54791 0.00020 0.00027 0.00006 0.00033 2.54824 R16 2.54182 -0.00021 0.00015 -0.00019 -0.00004 2.54178 R17 2.60436 -0.00078 -0.00025 -0.00018 -0.00041 2.60395 R18 2.89156 0.00045 -0.00128 0.00032 -0.00097 2.89059 R19 2.69332 0.00039 -0.00024 0.00063 0.00041 2.69373 R20 2.08007 -0.00012 -0.00003 -0.00014 -0.00017 2.07990 R21 2.91048 -0.00015 -0.00095 -0.00070 -0.00166 2.90882 R22 2.98251 -0.00060 0.00228 0.00029 0.00256 2.98506 R23 2.64348 0.00076 -0.00059 0.00091 0.00032 2.64380 R24 2.07322 -0.00021 -0.00018 0.00003 -0.00016 2.07306 R25 2.70434 -0.00064 0.00250 0.00027 0.00277 2.70711 R26 2.07487 -0.00001 -0.00022 -0.00001 -0.00023 2.07464 R27 2.73007 0.00067 -0.00060 0.00048 -0.00012 2.72995 R28 2.68863 0.00021 -0.00126 0.00021 -0.00104 2.68759 R29 2.07974 -0.00031 0.00010 -0.00035 -0.00025 2.07949 R30 1.90783 -0.00099 0.00096 -0.00035 0.00061 1.90843 R31 1.90700 -0.00100 0.00094 -0.00035 0.00059 1.90759 R32 1.85147 -0.00037 -0.00110 0.00026 -0.00083 1.85063 R33 3.01453 0.00439 -0.00152 0.00136 -0.00016 3.01436 R34 1.83793 -0.00102 0.00154 -0.00024 0.00130 1.83924 R35 2.79475 -0.00082 0.00105 0.00004 0.00110 2.79585 R36 3.05989 0.00191 0.00269 0.00269 0.00539 3.06529 R37 3.07731 0.00261 -0.00214 0.00033 -0.00181 3.07549 A1 2.24474 -0.00021 0.00019 0.00011 0.00034 2.24507 A2 2.01494 0.00021 -0.00063 0.00039 -0.00019 2.01475 A3 2.02348 -0.00000 0.00035 -0.00056 -0.00016 2.02332 A4 1.97989 -0.00016 -0.00041 0.00005 -0.00034 1.97955 A5 2.19917 -0.00029 0.00147 -0.00078 0.00067 2.19985 A6 2.10407 0.00045 -0.00108 0.00076 -0.00032 2.10375 A7 1.84775 0.00040 0.00077 -0.00015 0.00059 1.84834 A8 1.97657 -0.00013 0.00009 -0.00019 -0.00009 1.97648 A9 1.94938 -0.00013 -0.00068 0.00000 -0.00069 1.94869 A10 1.85189 -0.00017 -0.00029 -0.00036 -0.00063 1.85126 A11 1.92690 -0.00009 -0.00006 0.00028 0.00022 1.92712 A12 1.90796 0.00011 0.00020 0.00040 0.00060 1.90856 A13 2.01549 0.00032 -0.00116 0.00048 -0.00067 2.01482 A14 2.32873 -0.00026 0.00184 -0.00058 0.00125 2.32999 A15 1.93896 -0.00005 -0.00069 0.00010 -0.00059 1.93837 A16 2.13573 0.00021 0.00042 0.00042 0.00083 2.13656 A17 2.07499 -0.00026 0.00008 -0.00037 -0.00029 2.07470 A18 2.07247 0.00004 -0.00050 -0.00003 -0.00054 2.07193 A19 2.22261 -0.00013 0.00206 -0.00029 0.00176 2.22437 A20 1.83643 -0.00004 0.00064 -0.00028 0.00037 1.83680 A21 2.22414 0.00018 -0.00267 0.00056 -0.00213 2.22201 A22 1.93365 0.00013 0.00081 -0.00014 0.00066 1.93431 A23 2.01421 -0.00006 -0.00199 -0.00034 -0.00231 2.01190 A24 1.89706 -0.00005 0.00114 0.00063 0.00177 1.89883 A25 1.79054 -0.00016 -0.00022 -0.00047 -0.00072 1.78981 A26 1.89615 0.00015 -0.00019 0.00069 0.00048 1.89664 A27 1.92785 0.00000 0.00046 -0.00036 0.00010 1.92795 A28 1.74584 0.00008 -0.00043 -0.00074 -0.00130 1.74454 A29 1.97246 0.00013 -0.00127 0.00072 -0.00053 1.97193 A30 1.92565 0.00012 0.00254 -0.00003 0.00255 1.92819 A31 1.94337 -0.00013 -0.00144 -0.00058 -0.00198 1.94139 A32 1.92011 -0.00015 0.00021 0.00006 0.00030 1.92042 A33 1.94699 -0.00005 0.00035 0.00044 0.00077 1.94776 A34 1.80238 -0.00002 -0.00059 0.00088 0.00022 1.80260 A35 1.92748 0.00025 0.00016 0.00030 0.00046 1.92795 A36 1.89391 -0.00007 0.00040 -0.00020 0.00021 1.89412 A37 2.04801 -0.00022 -0.00082 -0.00049 -0.00127 2.04674 A38 1.87824 0.00005 0.00107 0.00002 0.00112 1.87936 A39 1.90688 0.00001 -0.00014 -0.00044 -0.00059 1.90629 A40 1.98489 -0.00080 -0.00144 -0.00056 -0.00195 1.98294 A41 1.88903 0.00027 0.00013 0.00078 0.00081 1.88985 A42 1.85775 0.00028 -0.00110 0.00029 -0.00080 1.85695 A43 1.91500 0.00035 0.00153 0.00012 0.00168 1.91668 A44 1.90347 -0.00008 0.00027 -0.00194 -0.00170 1.90176 A45 1.91217 -0.00001 0.00060 0.00142 0.00204 1.91421 A46 2.08160 -0.00005 -0.00014 -0.00025 -0.00039 2.08121 A47 2.10091 0.00011 0.00004 0.00040 0.00044 2.10135 A48 2.10067 -0.00007 0.00010 -0.00016 -0.00006 2.10060 A49 2.07209 0.00012 0.00033 0.00007 0.00039 2.07248 A50 1.93640 0.00016 -0.00151 -0.00001 -0.00152 1.93488 A51 1.81837 -0.00014 0.00046 -0.00014 0.00031 1.81868 A52 1.85097 0.00040 -0.00003 0.00035 0.00027 1.85124 A53 2.28367 0.00067 0.00641 0.00104 0.00737 2.29104 A54 2.14228 -0.00104 -0.00599 -0.00111 -0.00720 2.13508 A55 1.82311 0.00043 0.00022 0.00176 0.00198 1.82509 A56 1.92197 -0.00005 -0.00004 -0.00184 -0.00187 1.92010 A57 2.08697 -0.00029 0.00055 -0.00107 -0.00059 2.08638 A58 1.79809 -0.00029 0.00112 -0.00021 0.00082 1.79890 A59 1.93390 -0.00007 0.00091 -0.00026 0.00060 1.93450 A60 2.03723 -0.00040 -0.00091 -0.00184 -0.00276 2.03448 A61 1.74354 0.00027 0.00096 0.00292 0.00390 1.74744 A62 1.79172 0.00033 -0.00218 -0.00108 -0.00325 1.78847 A63 2.03623 0.00012 -0.00047 -0.00097 -0.00143 2.03480 A64 2.00853 0.00001 0.00240 0.00162 0.00404 2.01257 A65 1.80745 -0.00027 -0.00010 -0.00045 -0.00061 1.80684 D1 -0.00607 0.00023 0.00395 -0.00358 0.00037 -0.00571 D2 -3.13886 -0.00023 -0.00245 0.00436 0.00191 -3.13695 D3 0.00529 -0.00018 -0.00142 0.00288 0.00145 0.00674 D4 3.13803 0.00028 0.00499 -0.00509 -0.00010 3.13793 D5 0.01195 0.00004 0.00120 -0.00015 0.00105 0.01300 D6 -3.14005 0.00005 -0.00071 0.00262 0.00187 -3.13818 D7 -0.01724 0.00001 -0.00283 0.00389 0.00106 -0.01618 D8 -3.03846 -0.00008 -0.00379 0.00126 -0.00260 -3.04107 D9 3.13413 0.00001 -0.00103 0.00130 0.00028 3.13442 D10 0.11290 -0.00009 -0.00198 -0.00133 -0.00338 0.10952 D11 -1.02966 -0.00017 0.00148 -0.00095 0.00055 -1.02911 D12 -3.05432 -0.00001 0.00249 -0.00001 0.00251 -3.05181 D13 1.05255 0.00007 0.00243 0.00021 0.00265 1.05520 D14 -3.05161 -0.00015 0.00130 -0.00032 0.00098 -3.05062 D15 1.20691 0.00000 0.00232 0.00062 0.00295 1.20987 D16 -0.96939 0.00009 0.00225 0.00084 0.00308 -0.96631 D17 1.06835 -0.00010 0.00151 -0.00071 0.00079 1.06914 D18 -0.95631 0.00006 0.00252 0.00023 0.00276 -0.95355 D19 -3.13262 0.00014 0.00246 0.00045 0.00289 -3.12973 D20 0.96941 -0.00005 -0.00266 0.00149 -0.00120 0.96821 D21 3.07447 -0.00008 -0.00231 0.00100 -0.00132 3.07315 D22 -1.14321 -0.00009 -0.00227 0.00142 -0.00085 -1.14406 D23 -3.13626 -0.00004 -0.00149 0.00201 0.00052 -3.13574 D24 0.00826 -0.00009 0.00016 -0.00086 -0.00070 0.00756 D25 0.00403 -0.00002 -0.00147 -0.00056 -0.00203 0.00199 D26 -3.13463 -0.00008 0.00017 -0.00343 -0.00325 -3.13789 D27 -0.00956 0.00015 0.00253 0.00037 0.00291 -0.00666 D28 3.13264 0.00011 -0.00256 0.00406 0.00149 3.13412 D29 3.13305 0.00014 0.00251 0.00238 0.00489 3.13794 D30 -0.00794 0.00010 -0.00257 0.00606 0.00347 -0.00447 D31 3.14066 -0.00010 0.00088 -0.00123 -0.00034 3.14032 D32 -0.00219 -0.00009 0.00089 -0.00371 -0.00281 -0.00501 D33 3.14089 -0.00002 0.00266 -0.00179 0.00087 -3.14143 D34 0.00500 -0.00000 0.00309 -0.00049 0.00260 0.00760 D35 -0.00363 0.00004 0.00101 0.00107 0.00208 -0.00154 D36 -3.13952 0.00006 0.00145 0.00237 0.00382 -3.13570 D37 -0.00154 -0.00007 -0.00302 0.00227 -0.00075 -0.00228 D38 -3.14031 -0.00012 -0.00144 -0.00049 -0.00192 3.14096 D39 0.00307 -0.00003 -0.00195 -0.00120 -0.00315 -0.00008 D40 -3.13926 0.00002 0.00427 -0.00568 -0.00143 -3.14069 D41 0.01431 -0.00006 0.00311 -0.00578 -0.00266 0.01165 D42 3.04769 0.00016 0.00512 -0.00324 0.00179 3.04948 D43 -3.12668 -0.00010 -0.00203 -0.00209 -0.00408 -3.13076 D44 -0.09329 0.00012 -0.00002 0.00045 0.00037 -0.09292 D45 -2.90026 0.00004 -0.00225 0.00036 -0.00189 -2.90215 D46 1.17925 0.00017 -0.00097 0.00022 -0.00076 1.17850 D47 -0.91045 0.00006 -0.00114 0.00071 -0.00044 -0.91088 D48 -0.74109 -0.00006 -0.00433 -0.00041 -0.00473 -0.74582 D49 -2.94476 0.00007 -0.00305 -0.00055 -0.00360 -2.94836 D50 1.24873 -0.00004 -0.00322 -0.00006 -0.00328 1.24545 D51 1.30017 -0.00008 -0.00400 -0.00076 -0.00476 1.29541 D52 -0.90350 0.00006 -0.00273 -0.00090 -0.00363 -0.90713 D53 -2.99320 -0.00006 -0.00290 -0.00041 -0.00331 -2.99651 D54 2.94372 -0.00001 -0.00062 -0.00143 -0.00211 2.94161 D55 0.83924 -0.00002 -0.00038 -0.00075 -0.00118 0.83806 D56 -1.17925 -0.00012 -0.00024 -0.00114 -0.00141 -1.18066 D57 0.34496 0.00000 0.00691 0.00080 0.00770 0.35266 D58 2.46942 0.00018 0.00618 0.00155 0.00770 2.47712 D59 -1.65615 0.00007 0.00629 0.00062 0.00692 -1.64924 D60 -1.72279 0.00006 0.00940 0.00159 0.01099 -1.71180 D61 0.40167 0.00023 0.00867 0.00234 0.01099 0.41266 D62 2.55928 0.00013 0.00878 0.00141 0.01021 2.56949 D63 2.36712 -0.00007 0.00788 0.00048 0.00836 2.37547 D64 -1.79161 0.00010 0.00715 0.00123 0.00835 -1.78326 D65 0.36600 -0.00001 0.00726 0.00031 0.00757 0.37357 D66 2.27999 0.00025 -0.00665 -0.00045 -0.00710 2.27289 D67 0.14720 0.00014 -0.00774 -0.00080 -0.00854 0.13866 D68 -1.90692 -0.00013 -0.00793 -0.00300 -0.01091 -1.91784 D69 -1.91413 0.00039 -0.00898 -0.00028 -0.00927 -1.92339 D70 2.23627 0.00028 -0.01008 -0.00062 -0.01071 2.22556 D71 0.18214 0.00001 -0.01027 -0.00282 -0.01308 0.16907 D72 0.25366 0.00013 -0.00938 -0.00008 -0.00945 0.24421 D73 -1.87913 0.00002 -0.01048 -0.00042 -0.01089 -1.89002 D74 2.34993 -0.00025 -0.01066 -0.00262 -0.01326 2.33667 D75 -3.13069 0.00017 -0.01262 0.00061 -0.01206 3.14044 D76 1.20360 0.00008 -0.01044 0.00145 -0.00894 1.19466 D77 -0.94893 0.00040 -0.00993 0.00148 -0.00845 -0.95738 D78 -1.10516 0.00006 -0.00012 -0.00032 -0.00042 -1.10558 D79 3.11973 0.00004 0.00110 -0.00137 -0.00019 3.11954 D80 0.97670 0.00013 0.00038 -0.00066 -0.00025 0.97645 D81 -2.27909 0.00005 0.01452 0.00539 0.01995 -2.25914 D82 1.00013 -0.00017 0.01283 0.00227 0.01513 1.01526 D83 -0.16070 0.00010 0.01482 0.00609 0.02088 -0.13982 D84 3.11851 -0.00012 0.01313 0.00297 0.01606 3.13458 D85 1.93384 0.00025 0.01664 0.00671 0.02335 1.95719 D86 -1.07013 0.00004 0.01494 0.00359 0.01853 -1.05160 D87 -0.62028 -0.00019 0.00554 0.00068 0.00625 -0.61403 D88 -2.79530 0.00040 0.00626 0.00078 0.00705 -2.78825 D89 1.39865 0.00029 0.00463 0.00221 0.00684 1.40550 D90 -0.31995 0.00062 0.04065 0.04764 0.08829 -0.23165 D91 -2.53166 0.00051 0.04106 0.04776 0.08879 -2.44286 D92 1.89370 0.00063 0.04144 0.04767 0.08914 1.98284 D93 -2.73581 0.00006 0.00409 -0.00108 0.00302 -2.73279 D94 1.33499 0.00030 0.00480 -0.00038 0.00441 1.33940 D95 -0.89069 0.00043 0.00205 -0.00146 0.00059 -0.89010 D96 2.70765 0.00006 -0.00042 0.00340 0.00298 2.71063 D97 -1.34362 -0.00019 -0.00169 0.00126 -0.00044 -1.34406 D98 0.89924 -0.00025 -0.00076 0.00074 -0.00002 0.89922 Item Value Threshold Converged? Maximum Force 0.004387 0.002500 NO RMS Force 0.000497 0.001667 YES Maximum Displacement 0.130325 0.010000 NO RMS Displacement 0.017116 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.360686 0.000000 3 C 7.855140 5.183329 0.000000 4 C 2.674689 2.128724 6.914307 0.000000 5 C 2.312036 3.528320 8.251547 1.412120 0.000000 6 C 2.211575 2.209284 6.012683 1.395098 2.373387 7 C 6.409973 4.226509 1.518935 5.707180 6.986948 8 C 4.370382 3.748728 3.776861 4.358495 5.378014 9 C 5.894036 4.465309 2.509815 5.566100 6.711697 10 C 4.285557 2.579620 3.643414 3.593159 4.815086 11 N 3.540896 4.304380 9.306765 2.421763 1.351069 12 N 1.338389 4.438140 8.643775 2.377251 1.348470 13 N 1.340732 3.523463 6.529961 2.457108 2.827171 14 N 4.036292 1.310957 6.483047 1.386071 2.570958 15 N 3.546880 1.387124 4.755781 2.203577 3.517454 16 O 4.265909 4.781528 4.622004 4.997437 5.795627 17 O 9.221625 8.133132 3.813371 9.291380 10.384526 18 O 8.855780 7.186009 3.401514 8.463078 9.593571 19 O 8.580858 6.436635 1.449840 7.994793 9.265518 20 O 5.644882 2.861767 2.487548 4.510830 5.858943 21 O 6.788054 5.880006 2.994585 6.845636 7.899272 22 P 8.309567 6.802701 2.655601 8.070140 9.220885 23 H 1.089216 5.397184 8.482578 3.763451 3.273655 24 H 5.419287 1.081473 4.674979 3.186257 4.565689 25 H 8.441370 5.515196 1.091285 7.360415 8.728546 26 H 8.038173 5.050542 1.096302 6.865879 8.217047 27 H 6.520193 4.811610 2.143781 6.115777 7.328325 28 H 4.002477 3.662668 4.480984 3.990695 4.902455 29 H 6.205380 4.395015 2.671396 5.594971 6.758243 30 H 4.269413 3.220353 4.102586 3.953003 5.048156 31 H 3.842566 5.291411 10.228202 3.326533 2.044124 32 H 4.361991 4.127507 9.267494 2.638503 2.055388 33 H 3.359909 4.625281 5.417405 4.443195 5.073016 34 H 9.809102 8.845239 4.594691 9.949781 11.005382 6 7 8 9 10 6 C 0.000000 7 C 4.669038 0.000000 8 C 3.097318 2.406452 0.000000 9 C 4.433424 1.529634 1.539281 0.000000 10 C 2.472833 2.229687 1.579628 2.388575 0.000000 11 N 3.639453 8.125994 6.638937 7.903586 6.003085 12 N 2.663713 7.266336 5.364129 6.830686 5.075238 13 N 1.345053 5.073753 3.091284 4.611159 2.971589 14 N 2.292872 5.494092 4.682008 5.589201 3.662079 15 N 1.377948 3.508331 2.531871 3.538428 1.444627 16 O 3.614892 3.217593 1.399038 2.451208 2.460345 17 O 8.075553 4.100383 5.011433 3.763715 5.898141 18 O 7.478458 3.919602 4.644044 3.232193 5.554235 19 O 6.958054 2.369805 4.271814 2.825685 4.567327 20 O 3.654720 1.425460 2.434592 2.306341 1.422210 21 O 5.627256 2.433951 2.538147 1.432542 3.640850 22 P 6.954853 2.982449 3.965778 2.521829 4.800242 23 H 3.205172 7.005172 4.850987 6.383742 4.995073 24 H 3.234308 3.994460 4.125049 4.481381 2.895640 25 H 6.529599 2.192351 4.589005 3.481684 4.157135 26 H 6.109666 2.176661 4.060152 2.787258 3.957878 27 H 4.973368 1.100634 2.734939 2.151514 2.537874 28 H 2.867205 3.263532 1.097014 2.180437 2.210390 29 H 4.642606 2.147596 2.145013 1.097852 2.893810 30 H 2.771927 2.646076 2.165054 3.025155 1.100421 31 H 4.417506 9.006316 7.388348 8.713630 6.849715 32 H 4.006484 8.198805 6.945968 8.086632 6.177219 33 H 3.065979 3.949861 1.898863 3.261782 2.637859 34 H 8.745324 4.936108 5.654067 4.421265 6.668572 11 12 13 14 15 11 N 0.000000 12 N 2.322562 0.000000 13 N 4.177170 2.414432 0.000000 14 N 3.093404 3.726130 3.595210 0.000000 15 N 4.625236 4.022095 2.440248 2.255720 0.000000 16 O 7.130682 5.473348 3.089486 5.588544 3.427397 17 O 11.621992 10.328458 7.984982 9.319101 7.225294 18 O 10.686428 9.749015 7.663470 8.301404 6.555696 19 O 10.395527 9.502545 7.255140 7.715521 5.821747 20 O 6.916038 6.316724 4.357857 4.152605 2.345793 21 O 9.138208 7.851823 5.552612 6.979632 4.872475 22 P 10.397130 9.304292 7.050684 7.987293 6.015803 23 H 4.378575 2.056687 2.064216 5.124645 4.470536 24 H 5.226701 5.517166 4.503334 2.134608 2.148971 25 H 9.738839 9.186645 7.118371 6.823213 5.223982 26 H 9.185929 8.716283 6.757363 6.307527 4.828757 27 H 8.523704 7.479488 5.187552 6.039764 3.945603 28 H 6.115904 4.891795 2.878627 4.396918 2.566782 29 H 7.854575 7.002841 4.992668 5.476092 3.712005 30 H 6.271618 5.158207 2.991111 4.179893 2.081117 31 H 1.009899 2.510442 4.727319 4.099570 5.515773 32 H 1.009454 3.242645 4.792757 2.824944 4.744459 33 H 6.421991 4.616791 2.272965 5.235578 3.242643 34 H 12.234697 10.917096 8.614959 10.000313 7.942818 16 17 18 19 20 16 O 0.000000 17 O 5.036883 0.000000 18 O 5.289066 2.616171 0.000000 19 O 4.829097 2.466766 2.639713 0.000000 20 O 3.475952 5.505624 5.007861 3.682450 0.000000 21 O 2.791702 2.512846 2.626123 2.552361 3.588759 22 P 4.394284 1.595133 1.479501 1.622080 4.294037 23 H 4.455199 9.447729 9.264422 9.069809 6.401569 24 H 5.275742 7.967943 6.926256 6.032982 2.616817 25 H 5.355567 4.451926 4.337495 2.041775 2.880704 26 H 5.124387 4.346610 3.211565 2.100672 2.755088 27 H 3.068759 3.996151 4.492984 2.598784 2.083350 28 H 2.071388 5.652328 4.871979 5.000952 3.086533 29 H 3.296935 4.175161 2.872452 3.101045 2.623303 30 H 2.417899 6.106282 6.205929 4.912774 2.070631 31 H 7.764406 12.391645 11.494379 11.274232 7.837104 32 H 7.592064 11.843950 10.779402 10.441693 6.910813 33 H 0.979313 6.009717 6.176837 5.750609 3.905248 34 H 5.673073 0.973282 2.634287 3.243609 6.311963 21 22 23 24 25 21 O 0.000000 22 P 1.627480 0.000000 23 H 7.093679 8.677474 0.000000 24 H 5.904156 6.589630 6.438554 0.000000 25 H 3.950197 3.543302 9.101464 4.888092 0.000000 26 H 3.430991 2.962168 8.734265 4.444664 1.784850 27 H 2.615736 3.276430 7.010437 4.676839 2.492572 28 H 3.143687 4.501413 4.515201 4.161066 5.363656 29 H 2.071964 2.693163 6.774728 4.317392 3.715704 30 H 4.020784 5.242717 4.864985 3.586321 4.446724 31 H 9.893120 11.206929 4.486248 6.230747 10.682625 32 H 9.394632 10.545569 5.277454 4.910213 9.641791 33 H 3.745866 5.350582 3.491832 5.293872 6.103806 34 H 3.118089 2.134104 9.992949 8.692816 5.274981 26 27 28 29 30 26 H 0.000000 27 H 3.071903 0.000000 28 H 4.527656 3.771494 0.000000 29 H 2.492480 3.048811 2.289159 0.000000 30 H 4.641983 2.478897 2.969826 3.768610 0.000000 31 H 10.126041 9.364384 6.830817 8.686143 7.060996 32 H 9.069561 8.670506 6.441224 7.955236 6.523517 33 H 5.869418 3.815104 2.241632 3.986953 2.485538 34 H 4.979083 4.918482 6.169882 4.685270 6.938941 31 32 33 34 31 H 0.000000 32 H 1.751937 0.000000 33 H 6.987797 6.969530 0.000000 34 H 12.982945 12.469606 6.627299 0.000000 Framework group C1[X(C10H12N5O6P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.879520 -2.020675 -0.246074 2 6 0 2.185240 1.985314 0.065454 3 6 0 -2.963176 1.827562 -0.514051 4 6 0 3.802935 0.610961 0.225720 5 6 0 5.006026 -0.107665 0.399596 6 6 0 2.706836 -0.146510 -0.187926 7 6 0 -1.803136 0.891590 -0.806327 8 6 0 -0.311874 -0.810152 0.012954 9 6 0 -1.703575 -0.200611 0.259960 10 6 0 0.364667 0.370193 -0.789730 11 7 0 6.151527 0.484469 0.802822 12 7 0 5.014103 -1.433313 0.152691 13 7 0 2.674350 -1.466908 -0.442213 14 7 0 3.456433 1.943753 0.383181 15 7 0 1.662443 0.747683 -0.279606 16 8 0 -0.356308 -1.981814 -0.750289 17 8 0 -5.303005 -1.172424 -0.255049 18 8 0 -4.464227 -0.002065 1.929227 19 8 0 -4.150068 0.995128 -0.494612 20 8 0 -0.510609 1.490703 -0.757634 21 8 0 -2.829822 -1.082325 0.180433 22 15 0 -4.212609 -0.285421 0.499081 23 1 0 3.945895 -3.092913 -0.425774 24 1 0 1.558064 2.866355 0.064503 25 1 0 -3.126768 2.568611 -1.298262 26 1 0 -2.838414 2.338206 0.448007 27 1 0 -1.969759 0.415016 -1.784340 28 1 0 0.212567 -0.967143 0.963616 29 1 0 -1.687666 0.277180 1.248262 30 1 0 0.476631 0.017053 -1.825917 31 1 0 6.984768 -0.075715 0.911459 32 1 0 6.173046 1.474325 0.999591 33 1 0 0.579570 -2.258566 -0.831503 34 1 0 -5.899267 -1.588536 0.391945 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8082998 0.1201243 0.1111585 358 basis functions, 688 primitive gaussians, 358 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2066.1437990962 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -1454.80346843 A.U. after 11 cycles Convg = 0.6063D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004352425 RMS 0.000509244 Step number 15 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.69D+00 RLast= 1.69D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00206 0.00231 0.00703 0.00930 0.01586 Eigenvalues --- 0.01744 0.01837 0.02096 0.02192 0.02233 Eigenvalues --- 0.02323 0.02339 0.02383 0.02856 0.02890 Eigenvalues --- 0.02905 0.03050 0.03689 0.03976 0.04368 Eigenvalues --- 0.04528 0.04744 0.05080 0.05206 0.05355 Eigenvalues --- 0.05416 0.05646 0.05853 0.05999 0.06318 Eigenvalues --- 0.06665 0.07364 0.08593 0.10248 0.11127 Eigenvalues --- 0.11573 0.13431 0.13990 0.14285 0.15065 Eigenvalues --- 0.15753 0.15997 0.16000 0.16008 0.16098 Eigenvalues --- 0.16446 0.16917 0.18294 0.18859 0.19837 Eigenvalues --- 0.19940 0.20995 0.23065 0.23732 0.23822 Eigenvalues --- 0.24946 0.25004 0.25171 0.26319 0.26474 Eigenvalues --- 0.27070 0.27823 0.31245 0.33601 0.33654 Eigenvalues --- 0.33859 0.34256 0.34352 0.34648 0.36666 Eigenvalues --- 0.38245 0.39944 0.41980 0.42103 0.43266 Eigenvalues --- 0.44121 0.45337 0.48439 0.49942 0.50365 Eigenvalues --- 0.50808 0.51063 0.51435 0.52429 0.53210 Eigenvalues --- 0.53900 0.56499 0.57130 0.61047 0.62417 Eigenvalues --- 0.64232 0.69742 0.80176 0.86143 0.97453 Eigenvalues --- 1.157341000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 2.26245 -0.79677 -0.94843 0.19554 0.38110 DIIS coeff's: -0.15403 0.22287 0.15531 -0.28175 -0.09018 DIIS coeff's: 0.05884 0.00079 -0.02008 0.00994 0.00439 Cosine: 0.421 > 0.000 Length: 3.427 GDIIS step was calculated using 15 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.02051544 RMS(Int)= 0.00127771 Iteration 2 RMS(Cart)= 0.00129954 RMS(Int)= 0.00012150 Iteration 3 RMS(Cart)= 0.00000625 RMS(Int)= 0.00012142 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012142 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52919 0.00033 -0.00009 0.00035 0.00026 2.52944 R2 2.53362 -0.00009 0.00083 -0.00074 0.00009 2.53370 R3 2.05832 -0.00102 -0.00133 -0.00023 -0.00156 2.05676 R4 2.47735 0.00091 0.00088 0.00067 0.00154 2.47889 R5 2.62128 -0.00149 -0.00208 -0.00084 -0.00286 2.61843 R6 2.04369 -0.00077 -0.00106 0.00003 -0.00103 2.04266 R7 2.87037 0.00043 0.00058 -0.00041 0.00022 2.87059 R8 2.73980 -0.00067 0.00283 -0.00142 0.00139 2.74119 R9 2.06223 -0.00003 -0.00022 0.00010 -0.00012 2.06211 R10 2.07171 -0.00009 -0.00031 0.00014 -0.00017 2.07154 R11 2.66852 -0.00023 -0.00086 0.00004 -0.00082 2.66770 R12 2.63635 0.00020 0.00041 -0.00014 0.00024 2.63659 R13 2.61929 -0.00121 -0.00037 -0.00044 -0.00088 2.61842 R14 2.55315 -0.00109 -0.00140 0.00003 -0.00136 2.55179 R15 2.54824 0.00014 0.00076 -0.00008 0.00067 2.54891 R16 2.54178 -0.00011 0.00061 -0.00085 -0.00024 2.54154 R17 2.60395 -0.00044 -0.00093 -0.00027 -0.00115 2.60279 R18 2.89059 0.00035 -0.00016 -0.00004 -0.00015 2.89044 R19 2.69373 0.00048 0.00196 0.00074 0.00273 2.69646 R20 2.07990 -0.00012 -0.00035 -0.00032 -0.00068 2.07922 R21 2.90882 -0.00006 -0.00148 -0.00082 -0.00229 2.90653 R22 2.98506 -0.00069 0.00104 -0.00128 -0.00028 2.98479 R23 2.64380 0.00050 0.00040 0.00015 0.00055 2.64435 R24 2.07306 -0.00017 -0.00100 0.00022 -0.00078 2.07228 R25 2.70711 -0.00128 0.00258 -0.00184 0.00076 2.70787 R26 2.07464 0.00005 -0.00041 0.00022 -0.00019 2.07445 R27 2.72995 0.00092 0.00354 -0.00042 0.00312 2.73306 R28 2.68759 0.00035 -0.00071 0.00018 -0.00056 2.68702 R29 2.07949 -0.00030 -0.00103 -0.00004 -0.00106 2.07843 R30 1.90843 -0.00127 -0.00106 -0.00021 -0.00127 1.90716 R31 1.90759 -0.00129 -0.00111 -0.00021 -0.00132 1.90627 R32 1.85063 -0.00004 -0.00083 0.00006 -0.00077 1.84986 R33 3.01436 0.00435 0.00482 0.00141 0.00622 3.02059 R34 1.83924 -0.00169 0.00016 -0.00095 -0.00079 1.83845 R35 2.79585 -0.00142 0.00034 -0.00056 -0.00022 2.79563 R36 3.06529 0.00082 0.00886 0.00011 0.00894 3.07422 R37 3.07549 0.00248 0.00245 0.00010 0.00251 3.07800 A1 2.24507 -0.00031 -0.00103 0.00077 -0.00031 2.24476 A2 2.01475 0.00026 0.00101 -0.00018 0.00078 2.01553 A3 2.02332 0.00005 0.00021 -0.00059 -0.00043 2.02289 A4 1.97955 0.00001 0.00042 -0.00107 -0.00058 1.97896 A5 2.19985 -0.00044 -0.00178 -0.00026 -0.00213 2.19772 A6 2.10375 0.00042 0.00145 0.00135 0.00272 2.10647 A7 1.84834 0.00036 0.00166 -0.00087 0.00057 1.84891 A8 1.97648 -0.00016 -0.00060 -0.00051 -0.00098 1.97550 A9 1.94869 -0.00005 -0.00072 0.00031 -0.00044 1.94825 A10 1.85126 -0.00009 -0.00146 0.00056 -0.00081 1.85045 A11 1.92712 -0.00012 -0.00018 0.00086 0.00075 1.92787 A12 1.90856 0.00007 0.00125 -0.00031 0.00093 1.90949 A13 2.01482 0.00048 0.00149 -0.00032 0.00119 2.01601 A14 2.32999 -0.00048 -0.00084 -0.00015 -0.00099 2.32899 A15 1.93837 0.00000 -0.00062 0.00047 -0.00019 1.93818 A16 2.13656 0.00012 0.00172 -0.00042 0.00129 2.13785 A17 2.07470 -0.00018 -0.00072 -0.00030 -0.00102 2.07368 A18 2.07193 0.00006 -0.00099 0.00072 -0.00028 2.07165 A19 2.22437 -0.00059 -0.00166 0.00106 -0.00061 2.22376 A20 1.83680 -0.00006 0.00045 -0.00099 -0.00045 1.83635 A21 2.22201 0.00066 0.00113 -0.00007 0.00104 2.22305 A22 1.93431 0.00000 0.00045 -0.00084 -0.00047 1.93384 A23 2.01190 0.00009 -0.00291 0.00093 -0.00190 2.01000 A24 1.89883 -0.00006 0.00120 0.00016 0.00141 1.90024 A25 1.78981 -0.00017 -0.00196 0.00067 -0.00137 1.78844 A26 1.89664 0.00017 0.00395 -0.00094 0.00297 1.89961 A27 1.92795 -0.00003 -0.00043 -0.00009 -0.00051 1.92744 A28 1.74454 0.00022 -0.00122 0.00126 -0.00036 1.74419 A29 1.97193 0.00001 0.00292 -0.00180 0.00121 1.97314 A30 1.92819 0.00002 0.00232 0.00008 0.00252 1.93071 A31 1.94139 -0.00007 -0.00227 0.00015 -0.00197 1.93942 A32 1.92042 -0.00016 -0.00333 0.00264 -0.00062 1.91980 A33 1.94776 -0.00001 0.00117 -0.00186 -0.00076 1.94700 A34 1.80260 -0.00005 -0.00024 0.00062 0.00019 1.80279 A35 1.92795 0.00023 0.00179 0.00135 0.00316 1.93110 A36 1.89412 -0.00009 -0.00038 -0.00140 -0.00175 1.89237 A37 2.04674 -0.00013 -0.00188 0.00063 -0.00113 2.04561 A38 1.87936 0.00000 0.00149 -0.00242 -0.00086 1.87850 A39 1.90629 0.00002 -0.00069 0.00095 0.00020 1.90649 A40 1.98294 -0.00026 -0.00340 -0.00039 -0.00364 1.97930 A41 1.88985 0.00012 0.00173 -0.00017 0.00124 1.89109 A42 1.85695 0.00022 0.00084 0.00090 0.00179 1.85874 A43 1.91668 0.00008 0.00158 0.00064 0.00234 1.91902 A44 1.90176 -0.00014 -0.00243 -0.00093 -0.00344 1.89832 A45 1.91421 -0.00000 0.00178 -0.00004 0.00185 1.91606 A46 2.08121 -0.00002 -0.00050 -0.00004 -0.00055 2.08066 A47 2.10135 0.00008 0.00097 0.00002 0.00098 2.10233 A48 2.10060 -0.00006 -0.00048 0.00002 -0.00047 2.10014 A49 2.07248 0.00007 0.00075 -0.00024 0.00052 2.07300 A50 1.93488 0.00054 0.00120 -0.00096 0.00026 1.93514 A51 1.81868 -0.00014 -0.00029 0.00021 -0.00009 1.81860 A52 1.85124 0.00018 0.00012 0.00140 0.00133 1.85257 A53 2.29104 -0.00041 0.00750 -0.00162 0.00550 2.29654 A54 2.13508 0.00025 -0.00635 0.00091 -0.00592 2.12916 A55 1.82509 -0.00004 -0.00077 0.00031 -0.00046 1.82462 A56 1.92010 -0.00020 -0.00346 -0.00286 -0.00631 1.91379 A57 2.08638 -0.00013 -0.00386 0.00135 -0.00293 2.08345 A58 1.79890 -0.00017 -0.00074 0.00124 0.00018 1.79908 A59 1.93450 -0.00003 -0.00143 0.00106 -0.00074 1.93376 A60 2.03448 -0.00033 -0.00542 0.00058 -0.00490 2.02958 A61 1.74744 0.00050 0.00561 0.00349 0.00924 1.75668 A62 1.78847 0.00017 -0.00195 -0.00411 -0.00590 1.78257 A63 2.03480 -0.00009 -0.00123 -0.00201 -0.00311 2.03169 A64 2.01257 0.00003 0.00420 0.00168 0.00597 2.01854 A65 1.80684 -0.00019 -0.00106 0.00029 -0.00107 1.80577 D1 -0.00571 0.00024 0.00576 -0.00009 0.00566 -0.00005 D2 -3.13695 -0.00028 -0.00163 -0.00089 -0.00254 -3.13949 D3 0.00674 -0.00022 -0.00227 -0.00071 -0.00301 0.00373 D4 3.13793 0.00030 0.00515 0.00010 0.00523 -3.14002 D5 0.01300 -0.00005 0.00052 -0.00282 -0.00231 0.01068 D6 -3.13818 -0.00004 -0.00086 -0.00076 -0.00174 -3.13992 D7 -0.01618 0.00003 0.00038 0.00080 0.00118 -0.01499 D8 -3.04107 -0.00016 -0.00136 -0.00615 -0.00790 -3.04896 D9 3.13442 0.00002 0.00165 -0.00112 0.00067 3.13508 D10 0.10952 -0.00017 -0.00009 -0.00807 -0.00841 0.10111 D11 -1.02911 -0.00010 0.00021 -0.00152 -0.00124 -1.03035 D12 -3.05181 0.00005 0.00437 -0.00238 0.00208 -3.04973 D13 1.05520 0.00007 0.00609 -0.00308 0.00303 1.05823 D14 -3.05062 -0.00013 0.00128 -0.00140 -0.00009 -3.05072 D15 1.20987 0.00003 0.00544 -0.00226 0.00323 1.21309 D16 -0.96631 0.00005 0.00716 -0.00296 0.00417 -0.96214 D17 1.06914 -0.00006 0.00063 -0.00083 -0.00022 1.06892 D18 -0.95355 0.00010 0.00479 -0.00170 0.00310 -0.95045 D19 -3.12973 0.00012 0.00651 -0.00239 0.00404 -3.12569 D20 0.96821 0.00004 0.00302 0.00078 0.00361 0.97182 D21 3.07315 -0.00001 0.00243 0.00004 0.00235 3.07550 D22 -1.14406 -0.00004 0.00299 0.00045 0.00338 -1.14068 D23 -3.13574 -0.00008 -0.00230 -0.00230 -0.00459 -3.14033 D24 0.00756 -0.00008 -0.00277 -0.00068 -0.00343 0.00414 D25 0.00199 0.00002 0.00061 -0.00151 -0.00085 0.00114 D26 -3.13789 0.00002 0.00014 0.00011 0.00032 -3.13757 D27 -0.00666 0.00010 0.00677 -0.00020 0.00651 -0.00014 D28 3.13412 0.00004 0.00375 -0.00279 0.00097 3.13509 D29 3.13794 0.00002 0.00451 -0.00081 0.00360 3.14154 D30 -0.00447 -0.00004 0.00149 -0.00340 -0.00194 -0.00641 D31 3.14032 -0.00004 -0.00406 0.00307 -0.00101 3.13931 D32 -0.00501 0.00006 -0.00125 0.00383 0.00261 -0.00239 D33 -3.14143 -0.00003 0.00214 -0.00161 0.00054 -3.14089 D34 0.00760 -0.00001 0.00507 -0.00089 0.00419 0.01180 D35 -0.00154 -0.00003 0.00261 -0.00322 -0.00063 -0.00217 D36 -3.13570 -0.00001 0.00554 -0.00251 0.00303 -3.13267 D37 -0.00228 -0.00006 -0.00269 0.00081 -0.00185 -0.00413 D38 3.14096 -0.00006 -0.00314 0.00237 -0.00073 3.14023 D39 -0.00008 0.00004 -0.00432 0.00084 -0.00343 -0.00351 D40 -3.14069 0.00011 -0.00067 0.00398 0.00330 -3.13739 D41 0.01165 0.00001 -0.00110 0.00159 0.00051 0.01216 D42 3.04948 0.00013 0.00224 0.00756 0.00940 3.05888 D43 -3.13076 -0.00005 -0.00410 -0.00099 -0.00503 -3.13578 D44 -0.09292 0.00007 -0.00075 0.00497 0.00386 -0.08907 D45 -2.90215 0.00004 -0.00324 0.00268 -0.00056 -2.90271 D46 1.17850 0.00010 -0.00183 0.00076 -0.00111 1.17739 D47 -0.91088 -0.00002 -0.00181 -0.00034 -0.00215 -0.91304 D48 -0.74582 0.00005 -0.00766 0.00374 -0.00388 -0.74970 D49 -2.94836 0.00010 -0.00625 0.00183 -0.00443 -2.95279 D50 1.24545 -0.00001 -0.00623 0.00073 -0.00548 1.23997 D51 1.29541 0.00000 -0.00745 0.00358 -0.00389 1.29152 D52 -0.90713 0.00006 -0.00605 0.00166 -0.00443 -0.91157 D53 -2.99651 -0.00005 -0.00603 0.00056 -0.00548 -3.00199 D54 2.94161 -0.00014 -0.00034 -0.00350 -0.00412 2.93749 D55 0.83806 -0.00008 0.00205 -0.00342 -0.00161 0.83645 D56 -1.18066 -0.00017 -0.00129 -0.00265 -0.00409 -1.18475 D57 0.35266 -0.00000 0.00896 -0.00197 0.00702 0.35969 D58 2.47712 0.00018 0.00996 0.00059 0.01051 2.48763 D59 -1.64924 0.00011 0.00889 0.00030 0.00926 -1.63998 D60 -1.71180 -0.00006 0.01108 -0.00211 0.00902 -1.70278 D61 0.41266 0.00012 0.01208 0.00045 0.01250 0.42516 D62 2.56949 0.00006 0.01101 0.00017 0.01125 2.58073 D63 2.37547 -0.00007 0.00542 0.00168 0.00709 2.38257 D64 -1.78326 0.00011 0.00641 0.00424 0.01058 -1.77268 D65 0.37357 0.00005 0.00534 0.00396 0.00932 0.38290 D66 2.27289 0.00010 -0.00653 0.00054 -0.00596 2.26693 D67 0.13866 0.00009 -0.00758 0.00011 -0.00742 0.13124 D68 -1.91784 -0.00008 -0.01101 -0.00024 -0.01117 -1.92901 D69 -1.92339 0.00021 -0.00477 -0.00078 -0.00559 -1.92898 D70 2.22556 0.00020 -0.00583 -0.00122 -0.00705 2.21851 D71 0.16907 0.00002 -0.00926 -0.00156 -0.01080 0.15827 D72 0.24421 0.00003 -0.00725 -0.00117 -0.00839 0.23582 D73 -1.89002 0.00002 -0.00831 -0.00160 -0.00985 -1.89988 D74 2.33667 -0.00015 -0.01173 -0.00194 -0.01360 2.32307 D75 3.14044 0.00032 0.00776 -0.00027 0.00733 -3.13542 D76 1.19466 0.00007 0.00897 -0.00086 0.00826 1.20292 D77 -0.95738 0.00034 0.01408 -0.00305 0.01104 -0.94633 D78 -1.10558 0.00018 -0.00187 0.00261 0.00086 -1.10472 D79 3.11954 0.00015 -0.00167 0.00029 -0.00107 3.11847 D80 0.97645 0.00023 -0.00168 0.00230 0.00075 0.97720 D81 -2.25914 0.00011 0.00815 0.00803 0.01636 -2.24278 D82 1.01526 -0.00009 0.00525 0.00013 0.00551 1.02077 D83 -0.13982 0.00014 0.00930 0.00801 0.01716 -0.12266 D84 3.13458 -0.00006 0.00640 0.00011 0.00632 3.14089 D85 1.95719 0.00010 0.01091 0.00778 0.01872 1.97591 D86 -1.05160 -0.00011 0.00801 -0.00012 0.00787 -1.04372 D87 -0.61403 -0.00009 0.00346 0.00204 0.00556 -0.60848 D88 -2.78825 0.00011 0.00549 0.00223 0.00774 -2.78051 D89 1.40550 0.00023 0.00642 0.00299 0.00938 1.41488 D90 -0.23165 0.00045 0.12068 0.02529 0.14595 -0.08570 D91 -2.44286 0.00039 0.12125 0.02485 0.14583 -2.29704 D92 1.98284 0.00040 0.12097 0.02459 0.14586 2.12870 D93 -2.73279 0.00014 -0.00515 0.00571 0.00067 -2.73212 D94 1.33940 0.00024 -0.00172 0.00353 0.00174 1.34114 D95 -0.89010 0.00042 -0.00556 0.00247 -0.00308 -0.89318 D96 2.71063 0.00021 0.00992 -0.00215 0.00770 2.71833 D97 -1.34406 -0.00007 0.00413 -0.00349 0.00073 -1.34333 D98 0.89922 -0.00032 0.00460 -0.00472 -0.00008 0.89914 Item Value Threshold Converged? Maximum Force 0.004352 0.002500 NO RMS Force 0.000509 0.001667 YES Maximum Displacement 0.195450 0.010000 NO RMS Displacement 0.020131 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.360223 0.000000 3 C 7.848960 5.185924 0.000000 4 C 2.674265 2.128913 6.913771 0.000000 5 C 2.312812 3.527991 8.249918 1.411686 0.000000 6 C 2.211703 2.208690 6.009728 1.395223 2.374013 7 C 6.403634 4.232206 1.519052 5.708073 6.986234 8 C 4.362365 3.742438 3.775815 4.349204 5.368241 9 C 5.884890 4.456192 2.509442 5.555053 6.700189 10 C 4.280436 2.582960 3.643108 3.592708 4.813509 11 N 3.540712 4.304493 9.306579 2.421610 1.350347 12 N 1.338524 4.437514 8.639474 2.376463 1.348825 13 N 1.340779 3.522791 6.523876 2.456736 2.827770 14 N 4.035450 1.311772 6.486002 1.385607 2.569585 15 N 3.546663 1.385611 4.755822 2.202817 3.516785 16 O 4.256072 4.778848 4.617998 4.990312 5.787047 17 O 9.207608 8.133564 3.826920 9.283264 10.372358 18 O 8.851542 7.169865 3.401263 8.448238 9.578809 19 O 8.574051 6.438085 1.450577 7.992572 9.261811 20 O 5.641841 2.870478 2.487358 4.515118 5.861919 21 O 6.776751 5.872349 2.996877 6.833569 7.885393 22 P 8.299854 6.794360 2.658121 8.058701 9.207952 23 H 1.088392 5.395745 8.474135 3.762219 3.273907 24 H 5.418763 1.080928 4.682832 3.185454 4.564116 25 H 8.436035 5.525538 1.091223 7.365756 8.732263 26 H 8.031382 5.043756 1.096213 6.859475 8.210691 27 H 6.512456 4.823043 2.144660 6.119971 7.329875 28 H 3.991416 3.648827 4.483704 3.973000 4.884785 29 H 6.194843 4.372008 2.670165 5.574572 6.739162 30 H 4.254012 3.225893 4.109120 3.949040 5.041071 31 H 3.841161 5.290637 10.226311 3.325321 2.042606 32 H 4.361980 4.129311 9.270311 2.639568 2.054721 33 H 3.349809 4.625573 5.415632 4.437896 5.065426 34 H 9.870881 8.862130 4.570694 9.983551 11.045948 6 7 8 9 10 6 C 0.000000 7 C 4.666940 0.000000 8 C 3.091066 2.405617 0.000000 9 C 4.425689 1.529553 1.538071 0.000000 10 C 2.469722 2.230743 1.579482 2.387188 0.000000 11 N 3.639700 8.126657 6.628214 7.890954 6.002131 12 N 2.663741 7.262230 5.354668 6.819893 5.071344 13 N 1.344925 5.067456 3.085847 4.604493 2.965876 14 N 2.292442 5.499252 4.673485 5.578340 3.664534 15 N 1.377340 3.510762 2.530087 3.533986 1.446276 16 O 3.609296 3.212556 1.399329 2.451392 2.458801 17 O 8.069962 4.110071 5.008815 3.764616 5.904727 18 O 7.472671 3.923194 4.649237 3.238000 5.556599 19 O 6.955197 2.370990 4.271782 2.826955 4.569358 20 O 3.654527 1.426905 2.435323 2.306111 1.421912 21 O 5.619619 2.436869 2.536568 1.432945 3.643015 22 P 6.947907 2.985557 3.965168 2.522635 4.802083 23 H 3.204302 6.995999 4.843987 6.375663 4.988005 24 H 3.233848 4.006308 4.122213 4.475573 2.902992 25 H 6.528928 2.191726 4.587557 3.480930 4.157302 26 H 6.103588 2.176381 4.058611 2.786287 3.954318 27 H 4.972250 1.100276 2.734309 2.153380 2.540658 28 H 2.856838 3.265894 1.096602 2.180884 2.209498 29 H 4.629387 2.146151 2.143240 1.097751 2.886647 30 H 2.761382 2.652953 2.165899 3.030030 1.099858 31 H 4.416618 9.004910 7.376304 8.699785 6.847003 32 H 4.007688 8.202786 6.935900 8.074408 6.178823 33 H 3.062587 3.947935 1.898505 3.260916 2.639613 34 H 8.790510 4.948857 5.708578 4.457993 6.708772 11 12 13 14 15 11 N 0.000000 12 N 2.322053 0.000000 13 N 4.177020 2.414416 0.000000 14 N 3.092647 3.724807 3.594484 0.000000 15 N 4.624335 4.021322 2.440213 2.254680 0.000000 16 O 7.121253 5.463266 3.082113 5.583392 3.427302 17 O 11.608498 10.313546 7.976070 9.315086 7.227507 18 O 10.667365 9.739297 7.663325 8.282092 6.551045 19 O 10.392317 9.496661 7.249663 7.716216 5.822801 20 O 6.920803 6.316292 4.353651 4.161298 2.348832 21 O 9.122389 7.838199 5.545418 6.968488 4.870026 22 P 10.382145 9.292149 7.044629 7.976037 6.012898 23 H 4.378014 2.056639 2.063314 5.122966 4.469495 24 H 5.225120 5.515839 4.503115 2.133735 2.148786 25 H 9.745732 9.185309 7.111995 6.834817 5.226805 26 H 9.180020 8.709721 6.751013 6.301643 4.823521 27 H 8.527334 7.475449 5.179509 6.050348 3.950881 28 H 6.096476 4.876880 2.872455 4.378980 2.561163 29 H 7.833013 6.988119 4.985042 5.451943 3.698817 30 H 6.266122 5.145772 2.973907 4.182824 2.079629 31 H 1.009227 2.508861 4.725960 4.098057 5.513875 32 H 1.008756 3.241956 4.793211 2.825924 4.744768 33 H 6.413422 4.606785 2.266416 5.232729 3.245673 34 H 12.268565 10.970300 8.675992 10.019359 7.978637 16 17 18 19 20 16 O 0.000000 17 O 5.034653 0.000000 18 O 5.299881 2.614954 0.000000 19 O 4.827388 2.482467 2.641178 0.000000 20 O 3.472615 5.515221 5.009333 3.684006 0.000000 21 O 2.793932 2.510472 2.632111 2.556037 3.591428 22 P 4.396741 1.598426 1.479386 1.626809 4.296214 23 H 4.444701 9.431650 9.264753 9.061147 6.395656 24 H 5.276835 7.975174 6.909568 6.039393 2.631629 25 H 5.349370 4.469283 4.336561 2.041758 2.880515 26 H 5.121370 4.356804 3.209081 2.101777 2.752495 27 H 3.062288 4.012600 4.500932 2.602462 2.083971 28 H 2.070796 5.645236 4.877950 5.003082 3.090724 29 H 3.298921 4.176291 2.879127 3.103171 2.618344 30 H 2.416259 6.125845 6.217614 4.923991 2.071259 31 H 7.752949 12.374780 11.474911 11.269099 7.840032 32 H 7.584105 11.832838 10.757305 10.440913 6.919064 33 H 0.978905 6.005975 6.184258 5.750165 3.905399 34 H 5.750892 0.972865 2.614864 3.208930 6.327369 21 22 23 24 25 21 O 0.000000 22 P 1.628809 0.000000 23 H 7.083213 8.668782 0.000000 24 H 5.900651 6.584672 6.437202 0.000000 25 H 3.952827 3.546576 9.091876 4.906006 0.000000 26 H 3.431461 2.962447 8.727237 4.439821 1.785312 27 H 2.623793 3.284917 6.997743 4.695962 2.491465 28 H 3.139321 4.499795 4.508164 4.150546 5.366260 29 H 2.072381 2.694033 6.768245 4.294729 3.713965 30 H 4.032825 5.255362 4.845560 3.599151 4.453037 31 H 9.875377 11.190264 4.484731 6.228419 10.687350 32 H 9.379313 10.530714 5.276784 4.910059 9.653644 33 H 3.745516 5.351249 3.480203 5.297630 6.101127 34 H 3.172333 2.132457 10.065005 8.699491 5.240072 26 27 28 29 30 26 H 0.000000 27 H 3.072118 0.000000 28 H 4.530919 3.772286 0.000000 29 H 2.490415 3.049258 2.291050 0.000000 30 H 4.643989 2.489673 2.966077 3.766961 0.000000 31 H 10.119294 9.365188 6.810686 8.664623 7.052620 32 H 9.064899 8.678876 6.421102 7.931727 6.522767 33 H 5.867295 3.812953 2.236610 3.985944 2.485458 34 H 4.946845 4.944645 6.224919 4.710954 6.996388 31 32 33 34 31 H 0.000000 32 H 1.750515 0.000000 33 H 6.976801 6.962736 0.000000 34 H 13.020011 12.495132 6.705704 0.000000 Framework group C1[X(C10H12N5O6P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.875023 -2.017747 -0.254206 2 6 0 2.181971 1.987031 0.072703 3 6 0 -2.965591 1.820687 -0.534540 4 6 0 3.797897 0.610435 0.234063 5 6 0 4.999634 -0.109073 0.410108 6 6 0 2.704452 -0.142122 -0.195686 7 6 0 -1.804637 0.884640 -0.823542 8 6 0 -0.307717 -0.806308 0.005263 9 6 0 -1.698127 -0.197026 0.252648 10 6 0 0.366261 0.371831 -0.802515 11 7 0 6.143136 0.478694 0.822870 12 7 0 5.008057 -1.433239 0.153511 13 7 0 2.672245 -1.461041 -0.456911 14 7 0 3.451754 1.941953 0.398842 15 7 0 1.662438 0.753931 -0.287114 16 8 0 -0.351170 -1.979520 -0.756186 17 8 0 -5.296016 -1.198608 -0.221017 18 8 0 -4.456088 0.018914 1.935403 19 8 0 -4.151708 0.986226 -0.503344 20 8 0 -0.512830 1.489236 -0.781633 21 8 0 -2.822248 -1.083521 0.190922 22 15 0 -4.206088 -0.285690 0.509465 23 1 0 3.941885 -3.087418 -0.443759 24 1 0 1.557317 2.869189 0.076093 25 1 0 -3.133677 2.553638 -1.325298 26 1 0 -2.837255 2.340102 0.422236 27 1 0 -1.971128 0.401297 -1.797846 28 1 0 0.220519 -0.960922 0.953734 29 1 0 -1.676790 0.292037 1.235205 30 1 0 0.487807 0.013067 -1.835086 31 1 0 6.974378 -0.083226 0.931606 32 1 0 6.164915 1.465795 1.029617 33 1 0 0.584095 -2.258621 -0.831262 34 1 0 -5.958683 -1.497600 0.425466 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8047500 0.1202798 0.1113964 358 basis functions, 688 primitive gaussians, 358 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2066.0971301484 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -1454.80364350 A.U. after 11 cycles Convg = 0.8610D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001888160 RMS 0.000340283 Step number 16 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.24D+00 RLast= 2.61D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00204 0.00224 0.00712 0.00933 0.01451 Eigenvalues --- 0.01740 0.01816 0.02096 0.02188 0.02233 Eigenvalues --- 0.02324 0.02337 0.02384 0.02854 0.02898 Eigenvalues --- 0.02908 0.03051 0.03687 0.03934 0.04364 Eigenvalues --- 0.04530 0.04747 0.05084 0.05188 0.05326 Eigenvalues --- 0.05414 0.05650 0.05854 0.05992 0.06320 Eigenvalues --- 0.06667 0.07368 0.08513 0.10237 0.11111 Eigenvalues --- 0.11572 0.13417 0.13989 0.14311 0.15211 Eigenvalues --- 0.15745 0.15977 0.16000 0.16008 0.16031 Eigenvalues --- 0.16449 0.16930 0.18075 0.18939 0.19834 Eigenvalues --- 0.19951 0.21213 0.23082 0.23732 0.23914 Eigenvalues --- 0.24880 0.25021 0.25045 0.26326 0.26473 Eigenvalues --- 0.27078 0.27982 0.33235 0.33597 0.33714 Eigenvalues --- 0.34146 0.34244 0.34375 0.34648 0.36802 Eigenvalues --- 0.38229 0.39843 0.42064 0.42156 0.43251 Eigenvalues --- 0.44124 0.45177 0.47688 0.49883 0.50550 Eigenvalues --- 0.50926 0.51050 0.51382 0.52442 0.53188 Eigenvalues --- 0.53867 0.56513 0.57307 0.60721 0.61050 Eigenvalues --- 0.63887 0.67296 0.79929 0.85527 0.94648 Eigenvalues --- 1.078101000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.317 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.42857 -0.57114 0.00307 -0.12341 0.28586 DIIS coeff's: 0.11066 -0.26012 0.12652 Cosine: 0.751 > 0.500 Length: 1.671 GDIIS step was calculated using 8 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.01859093 RMS(Int)= 0.00010448 Iteration 2 RMS(Cart)= 0.00017394 RMS(Int)= 0.00002064 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002064 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52944 0.00010 0.00019 0.00023 0.00043 2.52987 R2 2.53370 -0.00003 -0.00016 0.00004 -0.00012 2.53358 R3 2.05676 -0.00047 -0.00087 -0.00015 -0.00101 2.05575 R4 2.47889 0.00044 0.00072 0.00047 0.00120 2.48009 R5 2.61843 -0.00075 -0.00149 -0.00043 -0.00193 2.61650 R6 2.04266 -0.00037 -0.00058 -0.00020 -0.00078 2.04188 R7 2.87059 0.00023 0.00028 0.00022 0.00050 2.87109 R8 2.74119 -0.00100 -0.00016 -0.00153 -0.00168 2.73952 R9 2.06211 0.00002 -0.00004 0.00014 0.00009 2.06221 R10 2.07154 -0.00004 -0.00011 0.00005 -0.00006 2.07148 R11 2.66770 0.00010 -0.00028 0.00035 0.00007 2.66777 R12 2.63659 0.00022 0.00033 0.00007 0.00040 2.63699 R13 2.61842 -0.00094 -0.00087 -0.00054 -0.00140 2.61702 R14 2.55179 -0.00048 -0.00072 -0.00002 -0.00074 2.55104 R15 2.54891 -0.00006 0.00010 -0.00002 0.00008 2.54899 R16 2.54154 0.00004 -0.00026 -0.00006 -0.00033 2.54121 R17 2.60279 0.00018 -0.00009 -0.00020 -0.00030 2.60249 R18 2.89044 0.00006 0.00033 0.00014 0.00046 2.89090 R19 2.69646 0.00005 0.00118 -0.00044 0.00073 2.69719 R20 2.07922 -0.00002 -0.00035 0.00002 -0.00033 2.07889 R21 2.90653 0.00015 -0.00119 0.00022 -0.00096 2.90557 R22 2.98479 -0.00051 -0.00069 -0.00154 -0.00223 2.98255 R23 2.64435 0.00038 0.00075 0.00093 0.00169 2.64603 R24 2.07228 0.00003 -0.00028 0.00011 -0.00017 2.07211 R25 2.70787 -0.00147 -0.00088 -0.00181 -0.00269 2.70519 R26 2.07445 0.00013 0.00014 0.00032 0.00046 2.07491 R27 2.73306 0.00046 0.00154 -0.00011 0.00143 2.73449 R28 2.68702 0.00035 0.00035 0.00029 0.00063 2.68766 R29 2.07843 -0.00010 -0.00062 -0.00002 -0.00064 2.07779 R30 1.90716 -0.00065 -0.00074 -0.00023 -0.00098 1.90619 R31 1.90627 -0.00066 -0.00076 -0.00025 -0.00101 1.90526 R32 1.84986 0.00032 -0.00015 -0.00015 -0.00030 1.84956 R33 3.02059 0.00189 0.00369 0.00015 0.00384 3.02443 R34 1.83845 -0.00120 -0.00069 -0.00062 -0.00130 1.83714 R35 2.79563 -0.00125 -0.00059 -0.00060 -0.00120 2.79444 R36 3.07422 -0.00107 0.00242 -0.00117 0.00126 3.07548 R37 3.07800 0.00073 0.00229 -0.00090 0.00139 3.07939 A1 2.24476 -0.00018 -0.00009 -0.00029 -0.00041 2.24436 A2 2.01553 0.00009 0.00051 -0.00026 0.00021 2.01574 A3 2.02289 0.00008 -0.00032 0.00055 0.00020 2.02308 A4 1.97896 0.00022 0.00017 -0.00004 0.00011 1.97907 A5 2.19772 -0.00031 -0.00155 -0.00022 -0.00176 2.19596 A6 2.10647 0.00009 0.00140 0.00025 0.00166 2.10813 A7 1.84891 -0.00002 0.00098 -0.00000 0.00103 1.84994 A8 1.97550 -0.00005 -0.00051 0.00006 -0.00048 1.97502 A9 1.94825 0.00008 -0.00029 -0.00023 -0.00052 1.94773 A10 1.85045 0.00010 -0.00046 0.00077 0.00029 1.85074 A11 1.92787 -0.00007 0.00015 0.00000 0.00013 1.92800 A12 1.90949 -0.00004 0.00017 -0.00053 -0.00035 1.90914 A13 2.01601 0.00024 0.00092 -0.00035 0.00055 2.01656 A14 2.32899 -0.00035 -0.00111 0.00017 -0.00093 2.32806 A15 1.93818 0.00010 0.00020 0.00018 0.00037 1.93855 A16 2.13785 -0.00009 0.00040 -0.00037 0.00003 2.13788 A17 2.07368 0.00005 -0.00040 0.00024 -0.00016 2.07352 A18 2.07165 0.00004 -0.00000 0.00014 0.00013 2.07178 A19 2.22376 -0.00059 -0.00107 0.00014 -0.00091 2.22285 A20 1.83635 -0.00007 -0.00037 -0.00010 -0.00049 1.83587 A21 2.22305 0.00066 0.00142 -0.00004 0.00140 2.22445 A22 1.93384 -0.00011 -0.00050 0.00004 -0.00043 1.93341 A23 2.01000 0.00016 -0.00102 -0.00020 -0.00124 2.00876 A24 1.90024 -0.00002 0.00080 -0.00022 0.00058 1.90082 A25 1.78844 -0.00007 -0.00059 -0.00031 -0.00089 1.78756 A26 1.89961 0.00007 0.00155 0.00054 0.00210 1.90171 A27 1.92744 -0.00004 -0.00020 0.00021 0.00001 1.92745 A28 1.74419 0.00015 0.00030 0.00030 0.00065 1.74483 A29 1.97314 -0.00007 -0.00047 -0.00100 -0.00148 1.97166 A30 1.93071 -0.00010 0.00053 0.00075 0.00126 1.93198 A31 1.93942 0.00003 -0.00017 -0.00028 -0.00047 1.93895 A32 1.91980 -0.00006 0.00003 0.00012 0.00013 1.91993 A33 1.94700 0.00006 -0.00016 0.00015 -0.00001 1.94700 A34 1.80279 -0.00002 0.00003 -0.00090 -0.00084 1.80195 A35 1.93110 0.00009 0.00163 0.00142 0.00304 1.93415 A36 1.89237 -0.00009 -0.00076 -0.00058 -0.00135 1.89102 A37 2.04561 -0.00001 -0.00057 -0.00051 -0.00111 2.04449 A38 1.87850 -0.00001 -0.00080 -0.00009 -0.00091 1.87760 A39 1.90649 0.00004 0.00037 0.00055 0.00093 1.90742 A40 1.97930 0.00041 -0.00021 0.00026 0.00004 1.97934 A41 1.89109 -0.00002 0.00056 0.00052 0.00111 1.89220 A42 1.85874 -0.00003 0.00152 -0.00054 0.00098 1.85972 A43 1.91902 -0.00033 -0.00066 -0.00068 -0.00135 1.91767 A44 1.89832 -0.00007 -0.00188 0.00035 -0.00151 1.89681 A45 1.91606 0.00004 0.00075 0.00010 0.00084 1.91690 A46 2.08066 0.00004 -0.00019 0.00026 0.00007 2.08073 A47 2.10233 -0.00003 0.00040 -0.00033 0.00007 2.10240 A48 2.10014 -0.00001 -0.00022 0.00006 -0.00016 2.09998 A49 2.07300 -0.00004 -0.00002 0.00002 0.00002 2.07302 A50 1.93514 0.00051 0.00067 0.00024 0.00091 1.93605 A51 1.81860 -0.00009 -0.00028 -0.00016 -0.00043 1.81816 A52 1.85257 -0.00017 0.00032 0.00011 0.00046 1.85303 A53 2.29654 -0.00129 -0.00003 -0.00100 -0.00095 2.29559 A54 2.12916 0.00147 0.00028 0.00160 0.00197 2.13114 A55 1.82462 -0.00004 -0.00006 0.00167 0.00161 1.82623 A56 1.91379 -0.00011 -0.00167 0.00018 -0.00149 1.91230 A57 2.08345 0.00023 0.00075 0.00194 0.00278 2.08623 A58 1.79908 0.00004 0.00157 0.00125 0.00286 1.80194 A59 1.93376 0.00003 0.00088 0.00178 0.00273 1.93648 A60 2.02958 0.00012 -0.00118 0.00114 -0.00003 2.02954 A61 1.75668 0.00047 0.00228 0.00218 0.00445 1.76113 A62 1.78257 -0.00040 -0.00138 -0.00380 -0.00520 1.77736 A63 2.03169 -0.00041 -0.00101 -0.00239 -0.00342 2.02827 A64 2.01854 0.00017 0.00086 0.00182 0.00267 2.02120 A65 1.80577 0.00007 0.00068 0.00091 0.00167 1.80743 D1 -0.00005 0.00000 -0.00068 0.00327 0.00258 0.00253 D2 -3.13949 -0.00003 0.00186 -0.00351 -0.00166 -3.14115 D3 0.00373 -0.00003 0.00070 -0.00238 -0.00166 0.00207 D4 -3.14002 0.00000 -0.00183 0.00443 0.00260 -3.13742 D5 0.01068 -0.00001 -0.00312 0.00508 0.00196 0.01264 D6 -3.13992 0.00001 0.00004 0.00292 0.00300 -3.13692 D7 -0.01499 0.00006 0.00363 -0.00198 0.00165 -0.01334 D8 -3.04896 -0.00019 -0.00639 -0.00980 -0.01614 -3.06510 D9 3.13508 0.00004 0.00064 0.00005 0.00069 3.13577 D10 0.10111 -0.00021 -0.00938 -0.00777 -0.01710 0.08401 D11 -1.03035 0.00007 0.00006 0.00100 0.00105 -1.02930 D12 -3.04973 0.00012 0.00181 0.00150 0.00329 -3.04643 D13 1.05823 0.00007 0.00219 0.00155 0.00373 1.06196 D14 -3.05072 -0.00001 0.00028 0.00004 0.00032 -3.05040 D15 1.21309 0.00005 0.00204 0.00054 0.00256 1.21566 D16 -0.96214 -0.00001 0.00241 0.00059 0.00300 -0.95914 D17 1.06892 0.00001 0.00068 0.00087 0.00156 1.07048 D18 -0.95045 0.00007 0.00243 0.00137 0.00380 -0.94665 D19 -3.12569 0.00002 0.00281 0.00142 0.00424 -3.12144 D20 0.97182 0.00009 -0.00208 -0.00160 -0.00365 0.96817 D21 3.07550 0.00007 -0.00241 -0.00115 -0.00354 3.07197 D22 -1.14068 0.00005 -0.00240 -0.00132 -0.00372 -1.14440 D23 -3.14033 0.00002 -0.00085 0.00129 0.00044 -3.13989 D24 0.00414 -0.00002 -0.00114 -0.00108 -0.00223 0.00191 D25 0.00114 0.00000 -0.00030 -0.00310 -0.00340 -0.00226 D26 -3.13757 -0.00004 -0.00059 -0.00547 -0.00607 3.13955 D27 -0.00014 -0.00001 0.00134 0.00201 0.00335 0.00321 D28 3.13509 0.00006 0.00108 0.00187 0.00296 3.13806 D29 3.14154 0.00000 0.00093 0.00542 0.00634 -3.13530 D30 -0.00641 0.00007 0.00066 0.00529 0.00595 -0.00046 D31 3.13931 -0.00002 0.00092 -0.00212 -0.00120 3.13811 D32 -0.00239 -0.00004 0.00146 -0.00637 -0.00491 -0.00730 D33 -3.14089 -0.00010 -0.00056 -0.00311 -0.00367 3.13863 D34 0.01180 -0.00007 0.00003 -0.00200 -0.00197 0.00983 D35 -0.00217 -0.00005 -0.00026 -0.00074 -0.00100 -0.00317 D36 -3.13267 -0.00002 0.00032 0.00037 0.00069 -3.13198 D37 -0.00413 0.00003 0.00088 -0.00121 -0.00034 -0.00447 D38 3.14023 -0.00002 0.00059 -0.00349 -0.00291 3.13732 D39 -0.00351 0.00004 -0.00107 -0.00041 -0.00149 -0.00500 D40 -3.13739 -0.00004 -0.00077 -0.00025 -0.00100 -3.13839 D41 0.01216 -0.00008 -0.00241 -0.00206 -0.00447 0.00769 D42 3.05888 -0.00005 0.00632 0.00465 0.01104 3.06991 D43 -3.13578 -0.00001 -0.00265 -0.00219 -0.00487 -3.14065 D44 -0.08907 0.00001 0.00608 0.00452 0.01064 -0.07843 D45 -2.90271 0.00001 0.00030 -0.00195 -0.00165 -2.90436 D46 1.17739 -0.00001 0.00006 -0.00156 -0.00149 1.17590 D47 -0.91304 -0.00005 -0.00090 -0.00272 -0.00362 -0.91665 D48 -0.74970 0.00011 -0.00151 -0.00236 -0.00388 -0.75358 D49 -2.95279 0.00009 -0.00175 -0.00197 -0.00372 -2.95651 D50 1.23997 0.00005 -0.00272 -0.00312 -0.00585 1.23412 D51 1.29152 0.00006 -0.00137 -0.00205 -0.00342 1.28810 D52 -0.91157 0.00004 -0.00161 -0.00166 -0.00326 -0.91483 D53 -3.00199 -0.00000 -0.00258 -0.00281 -0.00539 -3.00738 D54 2.93749 -0.00021 -0.00504 -0.00212 -0.00712 2.93036 D55 0.83645 -0.00011 -0.00351 -0.00185 -0.00534 0.83111 D56 -1.18475 -0.00014 -0.00490 -0.00240 -0.00729 -1.19204 D57 0.35969 -0.00002 0.00560 0.00537 0.01097 0.37066 D58 2.48763 0.00006 0.00736 0.00618 0.01355 2.50117 D59 -1.63998 0.00009 0.00677 0.00647 0.01324 -1.62675 D60 -1.70278 -0.00012 0.00584 0.00595 0.01178 -1.69100 D61 0.42516 -0.00003 0.00759 0.00677 0.01436 0.43952 D62 2.58073 -0.00000 0.00701 0.00705 0.01405 2.59478 D63 2.38257 -0.00006 0.00599 0.00593 0.01193 2.39450 D64 -1.77268 0.00003 0.00774 0.00675 0.01450 -1.75818 D65 0.38290 0.00006 0.00716 0.00704 0.01419 0.39709 D66 2.26693 -0.00018 -0.00827 -0.00724 -0.01551 2.25143 D67 0.13124 -0.00002 -0.00769 -0.00692 -0.01461 0.11662 D68 -1.92901 -0.00004 -0.00967 -0.00702 -0.01670 -1.94570 D69 -1.92898 -0.00017 -0.00871 -0.00835 -0.01706 -1.94604 D70 2.21851 -0.00001 -0.00813 -0.00803 -0.01617 2.20234 D71 0.15827 -0.00003 -0.01011 -0.00813 -0.01825 0.14002 D72 0.23582 -0.00011 -0.00903 -0.00828 -0.01730 0.21852 D73 -1.89988 0.00005 -0.00845 -0.00796 -0.01641 -1.91629 D74 2.32307 0.00002 -0.01043 -0.00805 -0.01849 2.30457 D75 -3.13542 0.00019 0.00844 -0.00273 0.00573 -3.12969 D76 1.20292 0.00003 0.00844 -0.00234 0.00608 1.20900 D77 -0.94633 0.00004 0.00866 -0.00240 0.00626 -0.94008 D78 -1.10472 0.00028 0.00225 0.00355 0.00579 -1.09894 D79 3.11847 0.00025 0.00134 0.00400 0.00531 3.12377 D80 0.97720 0.00025 0.00255 0.00405 0.00658 0.98378 D81 -2.24278 0.00011 0.01521 0.00509 0.02028 -2.22250 D82 1.02077 -0.00006 0.00389 -0.00366 0.00022 1.02099 D83 -0.12266 0.00012 0.01531 0.00544 0.02076 -0.10189 D84 3.14089 -0.00004 0.00399 -0.00331 0.00070 3.14159 D85 1.97591 -0.00007 0.01468 0.00537 0.02005 1.99596 D86 -1.04372 -0.00023 0.00337 -0.00339 -0.00002 -1.04374 D87 -0.60848 0.00004 0.00687 0.00545 0.01231 -0.59616 D88 -2.78051 -0.00025 0.00718 0.00522 0.01240 -2.76811 D89 1.41488 0.00002 0.00942 0.00515 0.01457 1.42945 D90 -0.08570 0.00008 0.02118 0.01366 0.03484 -0.05086 D91 -2.29704 0.00017 0.02145 0.01436 0.03584 -2.26120 D92 2.12870 0.00006 0.02046 0.01377 0.03420 2.16291 D93 -2.73212 0.00046 0.00538 0.00685 0.01221 -2.71990 D94 1.34114 0.00019 0.00575 0.00520 0.01096 1.35210 D95 -0.89318 0.00019 0.00475 0.00372 0.00847 -0.88472 D96 2.71833 0.00009 -0.00256 -0.00344 -0.00600 2.71234 D97 -1.34333 0.00006 -0.00458 -0.00374 -0.00834 -1.35167 D98 0.89914 -0.00030 -0.00477 -0.00488 -0.00963 0.88951 Item Value Threshold Converged? Maximum Force 0.001888 0.002500 YES RMS Force 0.000340 0.001667 YES Maximum Displacement 0.064915 0.010000 NO RMS Displacement 0.018566 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.359970 0.000000 3 C 7.853398 5.169505 0.000000 4 C 2.674252 2.128454 6.903902 0.000000 5 C 2.313054 3.527520 8.242028 1.411722 0.000000 6 C 2.212202 2.208127 6.007194 1.395437 2.374640 7 C 6.411801 4.224419 1.519316 5.706321 6.986559 8 C 4.370061 3.734398 3.775187 4.347018 5.368637 9 C 5.889172 4.436034 2.509485 5.542411 6.690463 10 C 4.284115 2.582177 3.644527 3.594188 4.815819 11 N 3.540651 4.303615 9.293701 2.421323 1.349955 12 N 1.338751 4.437120 8.638066 2.376417 1.348867 13 N 1.340715 3.522279 6.530095 2.456219 2.827560 14 N 4.034860 1.312406 6.468899 1.384867 2.568425 15 N 3.547262 1.384592 4.751179 2.202450 3.516748 16 O 4.285498 4.782049 4.610730 5.006434 5.808805 17 O 9.213849 8.113953 3.830556 9.270828 10.362799 18 O 8.860620 7.145079 3.405298 8.431206 9.563834 19 O 8.583097 6.420342 1.449689 7.983110 9.255160 20 O 5.644700 2.866868 2.486925 4.513930 5.861516 21 O 6.785826 5.852728 2.998217 6.822260 7.877407 22 P 8.308119 6.772290 2.660103 8.044908 9.197011 23 H 1.087858 5.394958 8.482777 3.761675 3.273722 24 H 5.418493 1.080516 4.662266 3.184227 4.562679 25 H 8.442882 5.517514 1.091272 7.362564 8.730631 26 H 8.027001 5.013585 1.096182 6.836344 8.189214 27 H 6.529750 4.826925 2.145185 6.130446 7.342927 28 H 3.984635 3.638403 4.488228 3.961061 4.873229 29 H 6.186022 4.332635 2.670488 5.542753 6.710234 30 H 4.255653 3.229995 4.120247 3.953159 5.045416 31 H 3.840997 5.289298 10.214341 3.324612 2.041871 32 H 4.361462 4.128377 9.252883 2.639080 2.053963 33 H 3.386273 4.640776 5.412329 4.466145 5.098724 34 H 9.893679 8.844801 4.565441 9.978903 11.046421 6 7 8 9 10 6 C 0.000000 7 C 4.669468 0.000000 8 C 3.092986 2.404605 0.000000 9 C 4.421314 1.529798 1.537563 0.000000 10 C 2.471596 2.233839 1.578300 2.386537 0.000000 11 N 3.639865 8.123988 6.626006 7.876205 6.003621 12 N 2.664384 7.266905 5.359150 6.817526 5.074543 13 N 1.344752 5.076457 3.095026 4.611221 2.969542 14 N 2.292304 5.492608 4.666048 5.557228 3.665354 15 N 1.377179 3.510785 2.529738 3.527198 1.447031 16 O 3.627016 3.204112 1.400221 2.450493 2.458116 17 O 8.066031 4.108273 5.000967 3.761466 5.903452 18 O 7.470976 3.930135 4.658860 3.247009 5.564331 19 O 6.954605 2.371424 4.270929 2.826948 4.572364 20 O 3.655042 1.427293 2.435576 2.305780 1.422246 21 O 5.617789 2.438479 2.534072 1.431524 3.644939 22 P 6.945393 2.987535 3.965660 2.524482 4.805067 23 H 3.204181 7.006687 4.854481 6.385596 4.991476 24 H 3.233363 3.995814 4.113259 4.452918 2.902379 25 H 6.530284 2.191665 4.586633 3.480894 4.160176 26 H 6.091675 2.176219 4.058410 2.786461 3.951172 27 H 4.983908 1.100100 2.732949 2.155014 2.547851 28 H 2.849063 3.269395 1.096512 2.181284 2.208484 29 H 4.610403 2.145543 2.142293 1.097992 2.878213 30 H 2.762238 2.664397 2.165377 3.037942 1.099518 31 H 4.416508 9.003025 7.374703 8.686101 6.848515 32 H 4.007483 8.197038 6.931034 8.055024 6.179456 33 H 3.090150 3.944117 1.900289 3.260860 2.643217 34 H 8.797345 4.947917 5.715363 4.464372 6.715287 11 12 13 14 15 11 N 0.000000 12 N 2.321843 0.000000 13 N 4.176424 2.414327 0.000000 14 N 3.091035 3.723818 3.593810 0.000000 15 N 4.623679 4.021634 2.440759 2.254420 0.000000 16 O 7.141301 5.490294 3.109966 5.592069 3.435386 17 O 11.592817 10.312532 7.983616 9.293624 7.220874 18 O 10.641928 9.736445 7.676953 8.250976 6.548292 19 O 10.379535 9.498436 7.260350 7.697409 5.818968 20 O 6.918905 6.317643 4.356982 4.158797 2.348613 21 O 9.108288 7.839237 5.556685 6.947289 4.865010 22 P 10.363588 9.291246 7.055582 7.951001 6.007813 23 H 4.377686 2.056540 2.062948 5.121846 4.469670 24 H 5.222813 5.514892 4.503038 2.133008 2.148519 25 H 9.740641 9.188274 7.119563 6.827172 5.226052 26 H 9.151286 8.696829 6.750124 6.268331 4.810629 27 H 8.539019 7.491455 5.195809 6.057574 3.958343 28 H 6.082632 4.867544 2.868476 4.364526 2.558472 29 H 7.796720 6.969340 4.980443 5.408607 3.678822 30 H 6.271250 5.149024 2.973652 4.189618 2.078933 31 H 1.008711 2.508511 4.725214 4.095945 5.512936 32 H 1.008221 3.241278 4.792204 2.824319 4.743728 33 H 6.445919 4.642785 2.302204 5.254757 3.262254 34 H 12.260858 10.983388 8.699119 10.000611 7.979441 16 17 18 19 20 16 O 0.000000 17 O 5.020817 0.000000 18 O 5.309122 2.616149 0.000000 19 O 4.821520 2.489117 2.638429 0.000000 20 O 3.466660 5.513525 5.017143 3.683748 0.000000 21 O 2.793471 2.507330 2.634418 2.558820 3.591851 22 P 4.395215 1.600460 1.478752 1.627476 4.297944 23 H 4.477094 9.445197 9.283417 9.076301 6.398986 24 H 5.275443 7.952255 6.879543 6.016660 2.627748 25 H 5.339510 4.472792 4.338901 2.041247 2.880550 26 H 5.116986 4.364445 3.217231 2.101074 2.749729 27 H 3.050334 4.010274 4.507363 2.605539 2.084182 28 H 2.071498 5.635311 4.889236 5.003992 3.097933 29 H 3.301208 4.180425 2.895170 3.104492 2.613830 30 H 2.414354 6.137958 6.235664 4.940621 2.071887 31 H 7.774984 12.360368 11.450327 11.257705 7.838221 32 H 7.600466 11.811369 10.723463 10.422250 6.915877 33 H 0.978746 5.990664 6.192961 5.746572 3.905132 34 H 5.757067 0.972174 2.613810 3.201257 6.327710 21 22 23 24 25 21 O 0.000000 22 P 1.629545 0.000000 23 H 7.099887 8.685115 0.000000 24 H 5.877511 6.558032 6.436543 0.000000 25 H 3.954737 3.547964 9.101309 4.894939 0.000000 26 H 3.432020 2.966660 8.728587 4.404181 1.785106 27 H 2.629731 3.288227 7.016186 4.696813 2.490725 28 H 3.131828 4.499650 4.504198 4.142989 5.371209 29 H 2.072000 2.700465 6.767479 4.253126 3.713934 30 H 4.048105 5.271206 4.845401 3.604178 4.464879 31 H 9.862691 11.172984 4.484540 6.225659 10.683023 32 H 9.359428 10.505376 5.275919 4.907448 9.645193 33 H 3.743160 5.349357 3.515174 5.308310 6.096167 34 H 3.181574 2.132782 10.098494 8.675018 5.230477 26 27 28 29 30 26 H 0.000000 27 H 3.072159 0.000000 28 H 4.537397 3.773183 0.000000 29 H 2.490712 3.050135 2.293471 0.000000 30 H 4.648692 2.508659 2.960525 3.766154 0.000000 31 H 10.091365 9.377978 6.796225 8.629475 7.057717 32 H 9.030209 8.688156 6.406145 7.889341 6.528161 33 H 5.866177 3.805907 2.236460 3.987812 2.482008 34 H 4.946277 4.943414 6.231471 4.723713 7.016147 31 32 33 34 31 H 0.000000 32 H 1.749526 0.000000 33 H 7.010501 6.992688 0.000000 34 H 13.014887 12.478790 6.710373 0.000000 Framework group C1[X(C10H12N5O6P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.887914 -2.013652 -0.249703 2 6 0 2.167837 1.980365 0.064144 3 6 0 -2.962233 1.815229 -0.551400 4 6 0 3.790221 0.613756 0.238973 5 6 0 4.994800 -0.098293 0.425885 6 6 0 2.705721 -0.144379 -0.204124 7 6 0 -1.806687 0.872742 -0.842526 8 6 0 -0.307728 -0.814521 -0.012832 9 6 0 -1.692462 -0.197711 0.244380 10 6 0 0.366961 0.357948 -0.825939 11 7 0 6.129569 0.495638 0.852408 12 7 0 5.013759 -1.422260 0.168604 13 7 0 2.684505 -1.463350 -0.465322 14 7 0 3.433987 1.941394 0.407298 15 7 0 1.660816 0.746737 -0.307592 16 8 0 -0.365247 -1.988020 -0.774547 17 8 0 -5.290221 -1.205316 -0.190926 18 8 0 -4.446034 0.041670 1.948375 19 8 0 -4.150130 0.986021 -0.497427 20 8 0 -0.513036 1.475226 -0.817156 21 8 0 -2.817971 -1.081558 0.208283 22 15 0 -4.199901 -0.278540 0.525846 23 1 0 3.963297 -3.081943 -0.440770 24 1 0 1.539863 2.859661 0.062619 25 1 0 -3.136334 2.539891 -1.348538 26 1 0 -2.821314 2.345227 0.397735 27 1 0 -1.982659 0.381442 -1.810967 28 1 0 0.227365 -0.972764 0.931082 29 1 0 -1.656079 0.303484 1.220632 30 1 0 0.495239 -0.007740 -1.854898 31 1 0 6.962079 -0.061359 0.971490 32 1 0 6.143086 1.482072 1.060435 33 1 0 0.566352 -2.277595 -0.853367 34 1 0 -5.965777 -1.472458 0.455124 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7999332 0.1203711 0.1116337 358 basis functions, 688 primitive gaussians, 358 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2065.9287280583 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -1454.80370025 A.U. after 11 cycles Convg = 0.7978D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001449933 RMS 0.000184308 Step number 17 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.91D+00 RLast= 1.09D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00204 0.00234 0.00710 0.00925 0.01205 Eigenvalues --- 0.01758 0.01785 0.02098 0.02188 0.02233 Eigenvalues --- 0.02329 0.02370 0.02441 0.02879 0.02903 Eigenvalues --- 0.03031 0.03101 0.03604 0.03800 0.04528 Eigenvalues --- 0.04619 0.04808 0.05101 0.05208 0.05301 Eigenvalues --- 0.05414 0.05659 0.05866 0.05986 0.06322 Eigenvalues --- 0.06675 0.07360 0.08504 0.10242 0.11125 Eigenvalues --- 0.11574 0.13435 0.13989 0.14352 0.15058 Eigenvalues --- 0.15748 0.15920 0.16000 0.16002 0.16024 Eigenvalues --- 0.16508 0.16941 0.17958 0.18786 0.19818 Eigenvalues --- 0.20196 0.20823 0.22862 0.23702 0.23849 Eigenvalues --- 0.24968 0.25012 0.25131 0.26445 0.26486 Eigenvalues --- 0.27044 0.27359 0.32317 0.33594 0.33652 Eigenvalues --- 0.33811 0.34236 0.34351 0.34648 0.36749 Eigenvalues --- 0.38231 0.39937 0.41087 0.42105 0.43278 Eigenvalues --- 0.44121 0.44966 0.48459 0.49819 0.50628 Eigenvalues --- 0.50905 0.51194 0.51295 0.52985 0.53153 Eigenvalues --- 0.53914 0.54371 0.56547 0.57580 0.61048 Eigenvalues --- 0.63602 0.66335 0.78872 0.81756 0.90165 Eigenvalues --- 1.018371000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.430 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.17471 0.34478 -1.30052 0.63788 0.30292 DIIS coeff's: -0.04865 -0.00134 -0.10979 Cosine: 0.717 > 0.500 Length: 1.358 GDIIS step was calculated using 8 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.00649609 RMS(Int)= 0.00003434 Iteration 2 RMS(Cart)= 0.00004287 RMS(Int)= 0.00002025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002025 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52987 0.00010 0.00029 0.00021 0.00051 2.53038 R2 2.53358 -0.00011 -0.00033 -0.00006 -0.00039 2.53319 R3 2.05575 -0.00011 -0.00104 0.00027 -0.00077 2.05499 R4 2.48009 0.00013 0.00088 0.00004 0.00091 2.48100 R5 2.61650 -0.00021 -0.00133 0.00006 -0.00128 2.61522 R6 2.04188 -0.00011 -0.00071 0.00008 -0.00063 2.04125 R7 2.87109 -0.00001 0.00046 -0.00020 0.00026 2.87135 R8 2.73952 -0.00062 -0.00134 -0.00079 -0.00213 2.73738 R9 2.06221 0.00001 0.00004 0.00005 0.00008 2.06229 R10 2.07148 0.00002 -0.00005 0.00008 0.00003 2.07151 R11 2.66777 0.00009 -0.00004 0.00028 0.00024 2.66801 R12 2.63699 0.00006 0.00023 0.00004 0.00027 2.63726 R13 2.61702 -0.00037 -0.00129 -0.00009 -0.00138 2.61564 R14 2.55104 -0.00004 -0.00069 0.00027 -0.00041 2.55063 R15 2.54899 -0.00012 -0.00002 -0.00021 -0.00024 2.54875 R16 2.54121 -0.00001 -0.00026 0.00001 -0.00025 2.54096 R17 2.60249 0.00008 -0.00014 -0.00013 -0.00027 2.60223 R18 2.89090 -0.00014 0.00074 -0.00020 0.00055 2.89145 R19 2.69719 -0.00012 0.00070 -0.00085 -0.00017 2.69703 R20 2.07889 0.00003 -0.00015 0.00016 0.00000 2.07889 R21 2.90557 0.00009 0.00013 0.00030 0.00044 2.90601 R22 2.98255 -0.00019 -0.00216 -0.00040 -0.00255 2.98000 R23 2.64603 0.00000 0.00018 0.00063 0.00081 2.64684 R24 2.07211 -0.00001 0.00005 -0.00017 -0.00013 2.07198 R25 2.70519 -0.00097 -0.00192 -0.00131 -0.00323 2.70195 R26 2.07491 0.00008 0.00015 0.00025 0.00040 2.07531 R27 2.73449 0.00000 0.00078 -0.00033 0.00044 2.73494 R28 2.68766 0.00017 0.00065 0.00005 0.00069 2.68835 R29 2.07779 0.00002 -0.00021 0.00010 -0.00011 2.07767 R30 1.90619 -0.00018 -0.00094 0.00017 -0.00078 1.90541 R31 1.90526 -0.00017 -0.00095 0.00018 -0.00077 1.90449 R32 1.84956 0.00003 0.00052 -0.00058 -0.00006 1.84950 R33 3.02443 0.00052 0.00153 0.00049 0.00202 3.02645 R34 1.83714 -0.00050 -0.00147 0.00009 -0.00138 1.83576 R35 2.79444 -0.00060 -0.00092 -0.00025 -0.00117 2.79326 R36 3.07548 -0.00145 -0.00045 -0.00127 -0.00173 3.07375 R37 3.07939 0.00015 0.00069 0.00001 0.00071 3.08010 A1 2.24436 -0.00002 -0.00032 0.00016 -0.00018 2.24418 A2 2.01574 -0.00000 0.00046 -0.00038 0.00006 2.01580 A3 2.02308 0.00002 -0.00010 0.00023 0.00011 2.02320 A4 1.97907 0.00003 -0.00006 -0.00001 -0.00008 1.97899 A5 2.19596 -0.00005 -0.00126 0.00026 -0.00101 2.19495 A6 2.10813 0.00002 0.00134 -0.00022 0.00111 2.10924 A7 1.84994 -0.00003 -0.00057 0.00014 -0.00043 1.84950 A8 1.97502 -0.00003 -0.00031 0.00025 -0.00005 1.97497 A9 1.94773 0.00006 0.00043 -0.00029 0.00014 1.94786 A10 1.85074 0.00007 0.00042 0.00019 0.00061 1.85135 A11 1.92800 -0.00004 0.00026 0.00004 0.00030 1.92831 A12 1.90914 -0.00003 -0.00023 -0.00029 -0.00052 1.90862 A13 2.01656 0.00001 0.00079 -0.00059 0.00020 2.01677 A14 2.32806 -0.00007 -0.00120 0.00047 -0.00074 2.32733 A15 1.93855 0.00007 0.00042 0.00012 0.00054 1.93909 A16 2.13788 -0.00010 -0.00023 -0.00028 -0.00050 2.13738 A17 2.07352 0.00004 -0.00018 0.00020 0.00003 2.07354 A18 2.07178 0.00007 0.00040 0.00008 0.00048 2.07226 A19 2.22285 -0.00011 -0.00127 0.00073 -0.00054 2.22231 A20 1.83587 -0.00006 -0.00051 -0.00009 -0.00059 1.83527 A21 2.22445 0.00017 0.00177 -0.00063 0.00113 2.22558 A22 1.93341 -0.00015 -0.00078 -0.00031 -0.00108 1.93233 A23 2.00876 0.00010 0.00128 -0.00030 0.00098 2.00974 A24 1.90082 0.00001 -0.00077 0.00006 -0.00071 1.90010 A25 1.78756 0.00003 0.00005 -0.00026 -0.00021 1.78735 A26 1.90171 0.00001 0.00051 0.00050 0.00101 1.90272 A27 1.92745 -0.00001 -0.00026 0.00035 0.00008 1.92754 A28 1.74483 0.00003 0.00090 -0.00040 0.00054 1.74537 A29 1.97166 -0.00004 0.00017 -0.00017 -0.00001 1.97165 A30 1.93198 -0.00003 -0.00081 0.00018 -0.00065 1.93133 A31 1.93895 0.00001 0.00058 -0.00016 0.00041 1.93936 A32 1.91993 0.00007 -0.00003 0.00104 0.00099 1.92092 A33 1.94700 -0.00003 -0.00065 -0.00043 -0.00107 1.94593 A34 1.80195 0.00000 -0.00008 -0.00011 -0.00017 1.80177 A35 1.93415 -0.00004 0.00109 0.00073 0.00182 1.93597 A36 1.89102 -0.00004 -0.00076 -0.00074 -0.00150 1.88952 A37 2.04449 0.00005 0.00045 -0.00022 0.00022 2.04471 A38 1.87760 -0.00004 -0.00134 -0.00031 -0.00166 1.87594 A39 1.90742 0.00006 0.00046 0.00052 0.00099 1.90841 A40 1.97934 0.00019 0.00044 -0.00005 0.00038 1.97972 A41 1.89220 -0.00004 0.00014 -0.00004 0.00012 1.89232 A42 1.85972 0.00002 0.00067 0.00066 0.00134 1.86106 A43 1.91767 -0.00010 -0.00051 0.00008 -0.00044 1.91723 A44 1.89681 -0.00005 -0.00031 -0.00002 -0.00032 1.89649 A45 1.91690 -0.00002 -0.00043 -0.00064 -0.00108 1.91582 A46 2.08073 0.00003 0.00008 0.00020 0.00028 2.08102 A47 2.10240 -0.00004 0.00001 -0.00028 -0.00028 2.10212 A48 2.09998 0.00001 -0.00010 0.00007 -0.00003 2.09995 A49 2.07302 -0.00003 -0.00010 -0.00001 -0.00010 2.07291 A50 1.93605 0.00011 0.00108 -0.00049 0.00060 1.93665 A51 1.81816 -0.00000 -0.00023 -0.00006 -0.00029 1.81788 A52 1.85303 -0.00003 0.00040 0.00008 0.00048 1.85351 A53 2.29559 -0.00068 -0.00368 0.00024 -0.00346 2.29213 A54 2.13114 0.00072 0.00347 0.00018 0.00365 2.13479 A55 1.82623 -0.00020 -0.00078 0.00047 -0.00031 1.82592 A56 1.91230 -0.00005 -0.00184 0.00101 -0.00084 1.91146 A57 2.08623 0.00026 -0.00040 0.00186 0.00146 2.08768 A58 1.80194 0.00002 0.00023 -0.00059 -0.00035 1.80159 A59 1.93648 0.00010 -0.00002 0.00146 0.00143 1.93792 A60 2.02954 0.00004 -0.00017 0.00046 0.00030 2.02985 A61 1.76113 0.00010 0.00338 -0.00055 0.00283 1.76396 A62 1.77736 -0.00008 -0.00190 -0.00103 -0.00292 1.77444 A63 2.02827 -0.00013 -0.00183 -0.00050 -0.00232 2.02594 A64 2.02120 0.00005 0.00085 0.00089 0.00175 2.02295 A65 1.80743 0.00002 -0.00010 0.00052 0.00042 1.80785 D1 0.00253 -0.00010 0.00013 -0.00162 -0.00149 0.00104 D2 -3.14115 0.00013 -0.00029 0.00297 0.00269 -3.13846 D3 0.00207 0.00007 -0.00051 0.00127 0.00077 0.00284 D4 -3.13742 -0.00016 -0.00008 -0.00334 -0.00342 -3.14084 D5 0.01264 -0.00022 -0.00300 -0.00310 -0.00610 0.00654 D6 -3.13692 -0.00008 -0.00166 0.00039 -0.00123 -3.13814 D7 -0.01334 0.00013 0.00155 0.00312 0.00467 -0.00867 D8 -3.06510 0.00001 -0.00140 -0.00355 -0.00481 -3.06991 D9 3.13577 0.00000 0.00029 -0.00018 0.00007 3.13585 D10 0.08401 -0.00012 -0.00266 -0.00684 -0.00941 0.07461 D11 -1.02930 0.00009 -0.00099 0.00032 -0.00067 -1.02997 D12 -3.04643 0.00009 -0.00134 0.00107 -0.00028 -3.04671 D13 1.06196 0.00002 -0.00131 0.00078 -0.00054 1.06142 D14 -3.05040 0.00003 -0.00099 -0.00013 -0.00111 -3.05151 D15 1.21566 0.00004 -0.00134 0.00062 -0.00072 1.21494 D16 -0.95914 -0.00004 -0.00131 0.00033 -0.00098 -0.96012 D17 1.07048 0.00005 -0.00078 0.00029 -0.00049 1.06999 D18 -0.94665 0.00006 -0.00113 0.00104 -0.00010 -0.94675 D19 -3.12144 -0.00002 -0.00111 0.00075 -0.00036 -3.12180 D20 0.96817 0.00010 0.00282 -0.00173 0.00109 0.96926 D21 3.07197 0.00008 0.00240 -0.00127 0.00112 3.07309 D22 -1.14440 0.00006 0.00250 -0.00148 0.00102 -1.14338 D23 -3.13989 -0.00005 -0.00177 0.00029 -0.00148 -3.14137 D24 0.00191 0.00003 -0.00066 0.00044 -0.00022 0.00169 D25 -0.00226 0.00005 0.00038 0.00047 0.00083 -0.00143 D26 3.13955 0.00012 0.00148 0.00062 0.00208 -3.14156 D27 0.00321 -0.00005 0.00026 -0.00079 -0.00051 0.00270 D28 3.13806 -0.00007 -0.00085 0.00000 -0.00084 3.13721 D29 -3.13530 -0.00013 -0.00139 -0.00093 -0.00230 -3.13760 D30 -0.00046 -0.00014 -0.00251 -0.00014 -0.00264 -0.00309 D31 3.13811 0.00013 0.00131 0.00178 0.00309 3.14120 D32 -0.00730 0.00022 0.00338 0.00195 0.00532 -0.00198 D33 3.13863 -0.00002 -0.00156 -0.00101 -0.00257 3.13606 D34 0.00983 0.00000 -0.00063 -0.00015 -0.00078 0.00905 D35 -0.00317 -0.00009 -0.00267 -0.00116 -0.00382 -0.00700 D36 -3.13198 -0.00007 -0.00173 -0.00030 -0.00203 -3.13401 D37 -0.00447 0.00004 0.00051 0.00060 0.00110 -0.00337 D38 3.13732 0.00011 0.00158 0.00075 0.00231 3.13963 D39 -0.00500 0.00001 0.00028 0.00001 0.00027 -0.00473 D40 -3.13839 0.00003 0.00164 -0.00096 0.00069 -3.13770 D41 0.00769 0.00001 0.00063 -0.00165 -0.00102 0.00667 D42 3.06991 0.00004 0.00257 0.00424 0.00697 3.07688 D43 -3.14065 -0.00001 -0.00048 -0.00085 -0.00137 3.14116 D44 -0.07843 0.00002 0.00146 0.00504 0.00662 -0.07181 D45 -2.90436 -0.00001 0.00061 -0.00008 0.00052 -2.90384 D46 1.17590 -0.00005 -0.00051 -0.00016 -0.00067 1.17522 D47 -0.91665 -0.00007 -0.00126 -0.00078 -0.00204 -0.91869 D48 -0.75358 0.00005 0.00176 -0.00075 0.00100 -0.75258 D49 -2.95651 0.00001 0.00065 -0.00083 -0.00019 -2.95670 D50 1.23412 -0.00001 -0.00010 -0.00145 -0.00155 1.23257 D51 1.28810 0.00006 0.00170 -0.00028 0.00142 1.28952 D52 -0.91483 0.00002 0.00059 -0.00036 0.00023 -0.91460 D53 -3.00738 0.00000 -0.00016 -0.00098 -0.00113 -3.00851 D54 2.93036 -0.00014 -0.00155 0.00084 -0.00070 2.92966 D55 0.83111 -0.00003 -0.00133 0.00155 0.00025 0.83136 D56 -1.19204 -0.00005 -0.00182 0.00097 -0.00084 -1.19288 D57 0.37066 -0.00005 -0.00116 -0.00049 -0.00165 0.36902 D58 2.50117 -0.00007 0.00044 0.00023 0.00067 2.50185 D59 -1.62675 0.00001 0.00028 0.00051 0.00079 -1.62596 D60 -1.69100 -0.00007 -0.00242 -0.00001 -0.00243 -1.69343 D61 0.43952 -0.00009 -0.00082 0.00071 -0.00011 0.43941 D62 2.59478 -0.00001 -0.00098 0.00099 -0.00000 2.59478 D63 2.39450 0.00003 -0.00105 0.00055 -0.00049 2.39401 D64 -1.75818 0.00001 0.00055 0.00127 0.00183 -1.75635 D65 0.39709 0.00009 0.00039 0.00155 0.00194 0.39903 D66 2.25143 -0.00001 0.00029 0.00144 0.00174 2.25316 D67 0.11662 0.00002 0.00056 0.00140 0.00196 0.11858 D68 -1.94570 0.00006 0.00063 0.00183 0.00246 -1.94325 D69 -1.94604 -0.00004 0.00122 0.00097 0.00219 -1.94384 D70 2.20234 -0.00000 0.00149 0.00093 0.00242 2.20476 D71 0.14002 0.00003 0.00157 0.00135 0.00291 0.14293 D72 0.21852 -0.00002 0.00077 0.00105 0.00182 0.22034 D73 -1.91629 0.00002 0.00104 0.00101 0.00205 -1.91424 D74 2.30457 0.00005 0.00112 0.00143 0.00254 2.30712 D75 -3.12969 0.00013 0.00679 0.00664 0.01345 -3.11624 D76 1.20900 0.00011 0.00523 0.00732 0.01254 1.22154 D77 -0.94008 0.00003 0.00532 0.00640 0.01172 -0.92835 D78 -1.09894 0.00015 0.00140 0.00217 0.00357 -1.09537 D79 3.12377 0.00014 0.00034 0.00190 0.00222 3.12599 D80 0.98378 0.00011 0.00142 0.00204 0.00347 0.98725 D81 -2.22250 0.00005 -0.00492 0.00626 0.00132 -2.22118 D82 1.02099 -0.00004 -0.00794 -0.00130 -0.00924 1.01175 D83 -0.10189 0.00006 -0.00482 0.00623 0.00141 -0.10048 D84 3.14159 -0.00004 -0.00784 -0.00133 -0.00915 3.13244 D85 1.99596 -0.00006 -0.00586 0.00548 -0.00037 1.99558 D86 -1.04374 -0.00016 -0.00887 -0.00207 -0.01094 -1.05468 D87 -0.59616 0.00001 0.00029 -0.00194 -0.00165 -0.59782 D88 -2.76811 -0.00013 -0.00001 -0.00190 -0.00192 -2.77003 D89 1.42945 0.00000 0.00095 -0.00153 -0.00058 1.42887 D90 -0.05086 0.00003 0.01982 0.00260 0.02243 -0.02843 D91 -2.26120 0.00009 0.01970 0.00337 0.02305 -2.23815 D92 2.16291 0.00006 0.01935 0.00324 0.02260 2.18551 D93 -2.71990 0.00017 -0.00071 0.00518 0.00447 -2.71543 D94 1.35210 0.00012 -0.00197 0.00532 0.00336 1.35546 D95 -0.88472 0.00011 -0.00174 0.00406 0.00233 -0.88238 D96 2.71234 -0.00006 0.00227 -0.00498 -0.00271 2.70963 D97 -1.35167 -0.00004 0.00114 -0.00461 -0.00346 -1.35513 D98 0.88951 -0.00015 -0.00073 -0.00423 -0.00496 0.88455 Item Value Threshold Converged? Maximum Force 0.001450 0.002500 YES RMS Force 0.000184 0.001667 YES Maximum Displacement 0.022150 0.010000 NO RMS Displacement 0.006493 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.359730 0.000000 3 C 7.856298 5.166187 0.000000 4 C 2.674222 2.128002 6.901805 0.000000 5 C 2.313106 3.527163 8.240191 1.411851 0.000000 6 C 2.212376 2.207872 6.008158 1.395580 2.375020 7 C 6.416173 4.220383 1.519455 5.705178 6.986458 8 C 4.370388 3.731481 3.774980 4.344880 5.366790 9 C 5.889058 4.433661 2.508899 5.539769 6.687435 10 C 4.289042 2.579765 3.645026 3.595371 4.818285 11 N 3.540777 4.302495 9.289469 2.420913 1.349737 12 N 1.339019 4.436821 8.638534 2.376440 1.348742 13 N 1.340507 3.522063 6.534341 2.455900 2.827329 14 N 4.034254 1.312888 6.465599 1.384136 2.567465 15 N 3.547513 1.383917 4.752311 2.201951 3.516548 16 O 4.289490 4.779663 4.612202 5.006751 5.810560 17 O 9.209871 8.109103 3.831777 9.265246 10.356709 18 O 8.861705 7.148855 3.403994 8.432028 9.562469 19 O 8.584359 6.415855 1.448560 7.979614 9.251861 20 O 5.648505 2.862345 2.487744 4.512687 5.861327 21 O 6.784568 5.848638 2.997911 6.818103 7.872942 22 P 8.307743 6.770449 2.659463 8.042194 9.193465 23 H 1.087453 5.394345 8.486589 3.761243 3.273410 24 H 5.418170 1.080182 4.658449 3.183222 4.561645 25 H 8.448507 5.513281 1.091317 7.361426 8.730640 26 H 8.026490 5.011510 1.096198 6.832632 8.184415 27 H 6.539245 4.822774 2.144781 6.132111 7.347114 28 H 3.979599 3.637113 4.487124 3.957129 4.867905 29 H 6.180503 4.328911 2.669202 5.535901 6.701637 30 H 4.269021 3.227623 4.119613 3.959250 5.054912 31 H 3.841554 5.287923 10.210137 3.324057 2.041505 32 H 4.360909 4.126502 9.246426 2.637977 2.053274 33 H 3.391215 4.642791 5.417082 4.469731 5.102979 34 H 9.899901 8.844206 4.559931 9.980343 11.048380 6 7 8 9 10 6 C 0.000000 7 C 4.670861 0.000000 8 C 3.091952 2.404851 0.000000 9 C 4.420763 1.530088 1.537796 0.000000 10 C 2.474171 2.233746 1.576949 2.386212 0.000000 11 N 3.639805 8.121932 6.623448 7.871879 6.004827 12 N 2.664801 7.269265 5.358291 6.815562 5.078627 13 N 1.344619 5.081611 3.096280 4.612799 2.974811 14 N 2.292244 5.489586 4.664324 5.555346 3.664697 15 N 1.377038 3.511091 2.529093 3.528092 1.447267 16 O 3.627529 3.206068 1.400649 2.451034 2.457660 17 O 8.061807 4.106821 4.997004 3.758839 5.899000 18 O 7.474368 3.932134 4.663589 3.250766 5.568221 19 O 6.953853 2.370260 4.269701 2.825422 4.570861 20 O 3.656368 1.427205 2.434844 2.305756 1.422612 21 O 5.615645 2.438864 2.533001 1.429812 3.643189 22 P 6.944992 2.987737 3.966055 2.524670 4.804721 23 H 3.203914 7.012186 4.854635 6.385251 4.996791 24 H 3.233073 3.990559 4.110998 4.451555 2.898954 25 H 6.532383 2.191787 4.586809 3.480618 4.160977 26 H 6.091410 2.176453 4.057685 2.785492 3.952066 27 H 4.987733 1.100100 2.734703 2.156016 2.548129 28 H 2.845972 3.269147 1.096445 2.180972 2.207971 29 H 4.606425 2.144835 2.141407 1.098205 2.876618 30 H 2.769477 2.663186 2.165181 3.037182 1.099458 31 H 4.416521 9.001475 7.372075 8.681299 6.850333 32 H 4.006617 8.192645 6.927492 8.049685 6.178746 33 H 3.093780 3.950117 1.900423 3.261091 2.648979 34 H 8.800931 4.946253 5.720239 4.467394 6.715972 11 12 13 14 15 11 N 0.000000 12 N 2.321876 0.000000 13 N 4.176005 2.414279 0.000000 14 N 3.089233 3.722918 3.593348 0.000000 15 N 4.622763 4.021748 2.441196 2.254189 0.000000 16 O 7.142624 5.493608 3.113523 5.591483 3.434403 17 O 11.585607 10.307156 7.980943 9.289198 7.218021 18 O 10.638862 9.735123 7.681054 8.254439 6.554943 19 O 10.374078 9.497313 7.262875 7.693167 5.818430 20 O 6.916730 6.319707 4.361559 4.155344 2.348742 21 O 9.102530 7.836005 5.556952 6.943765 4.863990 22 P 10.358419 9.288716 7.057149 7.949332 6.009104 23 H 4.377643 2.056486 2.062509 5.120841 4.469643 24 H 5.220672 5.514167 4.503034 2.132612 2.148297 25 H 9.737902 9.191439 7.125851 6.823178 5.226871 26 H 9.143942 8.693545 6.752000 6.265154 4.812590 27 H 8.541268 7.499151 5.204846 6.055409 3.958545 28 H 6.077222 4.861632 2.865224 4.363624 2.558970 29 H 7.786606 6.961266 4.977804 5.404255 3.678510 30 H 6.279164 5.161684 2.985952 4.190493 2.078861 31 H 1.008300 2.508863 4.725089 4.093785 5.512035 32 H 1.007814 3.240762 4.791027 2.821899 4.741872 33 H 6.449894 4.647592 2.307602 5.257898 3.265247 34 H 12.261275 10.987460 8.706038 10.001501 7.982608 16 17 18 19 20 16 O 0.000000 17 O 5.014857 0.000000 18 O 5.312566 2.616795 0.000000 19 O 4.821521 2.492129 2.635217 0.000000 20 O 3.467669 5.511912 5.020512 3.682919 0.000000 21 O 2.793286 2.505468 2.635663 2.558817 3.591131 22 P 4.395296 1.601528 1.478131 1.626559 4.298368 23 H 4.481709 9.440941 9.282912 9.078446 6.403712 24 H 5.272831 7.948850 6.885557 6.012141 2.621463 25 H 5.342097 4.474742 4.336430 2.040765 2.881220 26 H 5.117546 4.366738 3.216490 2.100316 2.750988 27 H 3.054482 4.006832 4.508004 2.603679 2.084164 28 H 2.071082 5.631503 4.894466 5.002096 3.096961 29 H 3.301024 4.182061 2.902855 3.104017 2.611902 30 H 2.415384 6.131125 6.237734 4.937752 2.071388 31 H 7.777029 12.352608 11.445392 11.252194 7.836574 32 H 7.600290 11.803320 10.720256 10.414788 6.911367 33 H 0.978713 5.983486 6.193595 5.748397 3.911569 34 H 5.762034 0.971444 2.613521 3.194671 6.326865 21 22 23 24 25 21 O 0.000000 22 P 1.629919 0.000000 23 H 7.098632 8.684402 0.000000 24 H 5.874386 6.557443 6.435946 0.000000 25 H 3.955413 3.547348 9.108693 4.888584 0.000000 26 H 3.430322 2.966243 8.728129 4.403501 1.784827 27 H 2.631817 3.287641 7.027948 4.689790 2.490529 28 H 3.129586 4.499754 4.497636 4.143668 5.370372 29 H 2.071388 2.703464 6.761123 4.252120 3.712344 30 H 4.046412 5.269400 4.860340 3.598301 4.464718 31 H 9.856508 11.166993 4.485172 6.223207 10.680953 32 H 9.352591 10.499231 5.275197 4.904390 9.639381 33 H 3.740852 5.348138 3.519546 5.310300 6.103713 34 H 3.187551 2.132654 10.105294 8.673994 5.222708 26 27 28 29 30 26 H 0.000000 27 H 3.071967 0.000000 28 H 4.535537 3.774537 0.000000 29 H 2.488612 3.050317 2.291773 0.000000 30 H 4.648606 2.507639 2.961478 3.764465 0.000000 31 H 10.083156 9.381711 6.789708 8.617996 7.067519 32 H 9.021383 8.687176 6.401068 7.878933 6.532768 33 H 5.868689 3.816026 2.231563 3.985279 2.493972 34 H 4.942147 4.939907 6.238072 4.730449 7.014454 31 32 33 34 31 H 0.000000 32 H 1.748801 0.000000 33 H 7.014862 6.995615 0.000000 34 H 13.015239 12.477466 6.713537 0.000000 Framework group C1[X(C10H12N5O6P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.889124 -2.014747 -0.246356 2 6 0 2.166571 1.978750 0.057020 3 6 0 -2.962395 1.818187 -0.540820 4 6 0 3.788614 0.613275 0.238266 5 6 0 4.992606 -0.098259 0.431774 6 6 0 2.706001 -0.145686 -0.208466 7 6 0 -1.807539 0.877132 -0.839930 8 6 0 -0.306993 -0.813999 -0.020330 9 6 0 -1.691400 -0.198187 0.242369 10 6 0 0.365387 0.359508 -0.831227 11 7 0 6.125260 0.497446 0.860751 12 7 0 5.012964 -1.422576 0.177069 13 7 0 2.686823 -1.464896 -0.467929 14 7 0 3.433089 1.941061 0.400806 15 7 0 1.661850 0.745533 -0.316687 16 8 0 -0.366361 -1.986226 -0.784644 17 8 0 -5.285313 -1.209367 -0.193722 18 8 0 -4.447618 0.035751 1.950005 19 8 0 -4.148946 0.988914 -0.488569 20 8 0 -0.513311 1.478193 -0.815159 21 8 0 -2.815536 -1.081067 0.207665 22 15 0 -4.198560 -0.280141 0.527664 23 1 0 3.964662 -3.083481 -0.432515 24 1 0 1.539481 2.858258 0.052905 25 1 0 -3.138090 2.547462 -1.333450 26 1 0 -2.819135 2.343237 0.410732 27 1 0 -1.986885 0.391080 -1.810399 28 1 0 0.229591 -0.975631 0.922085 29 1 0 -1.650563 0.300502 1.219966 30 1 0 0.489333 -0.001207 -1.862405 31 1 0 6.956789 -0.058716 0.986898 32 1 0 6.137395 1.484267 1.065021 33 1 0 0.563882 -2.281907 -0.856051 34 1 0 -5.971135 -1.463138 0.445771 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7986082 0.1204283 0.1116803 358 basis functions, 688 primitive gaussians, 358 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2066.0349758600 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -1454.80372419 A.U. after 10 cycles Convg = 0.7509D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000900039 RMS 0.000092701 Step number 18 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.25D+00 RLast= 5.49D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00208 0.00241 0.00699 0.00905 0.01100 Eigenvalues --- 0.01739 0.01805 0.02099 0.02191 0.02233 Eigenvalues --- 0.02322 0.02373 0.02495 0.02850 0.02902 Eigenvalues --- 0.03038 0.03214 0.03443 0.03782 0.04526 Eigenvalues --- 0.04681 0.04869 0.05122 0.05207 0.05290 Eigenvalues --- 0.05407 0.05652 0.05863 0.05985 0.06315 Eigenvalues --- 0.06661 0.07347 0.08571 0.10173 0.11114 Eigenvalues --- 0.11571 0.13437 0.13993 0.14339 0.14663 Eigenvalues --- 0.15752 0.15982 0.15998 0.16000 0.16047 Eigenvalues --- 0.16521 0.16936 0.18086 0.18621 0.19667 Eigenvalues --- 0.19985 0.20551 0.22820 0.23602 0.23775 Eigenvalues --- 0.24885 0.24976 0.25085 0.26076 0.26499 Eigenvalues --- 0.26759 0.27167 0.30211 0.33602 0.33622 Eigenvalues --- 0.33816 0.34234 0.34353 0.34647 0.36571 Eigenvalues --- 0.38233 0.39919 0.41157 0.42114 0.43267 Eigenvalues --- 0.44121 0.45084 0.48286 0.49104 0.49966 Eigenvalues --- 0.50779 0.51051 0.51364 0.52308 0.53153 Eigenvalues --- 0.53883 0.55440 0.56642 0.57700 0.61048 Eigenvalues --- 0.63648 0.66703 0.76108 0.82009 0.90216 Eigenvalues --- 1.021101000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.475 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.19900 -0.00500 -0.31459 0.18005 -0.03578 DIIS coeff's: -0.00692 -0.04125 0.03720 0.06164 -0.12769 DIIS coeff's: 0.01458 0.03874 Cosine: 0.503 > 0.500 Length: 2.158 GDIIS step was calculated using 12 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.00402478 RMS(Int)= 0.00001580 Iteration 2 RMS(Cart)= 0.00001382 RMS(Int)= 0.00001508 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001508 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53038 -0.00002 0.00011 -0.00001 0.00009 2.53047 R2 2.53319 -0.00003 -0.00005 -0.00011 -0.00016 2.53303 R3 2.05499 0.00015 -0.00008 0.00024 0.00016 2.05515 R4 2.48100 -0.00012 0.00018 -0.00022 -0.00004 2.48096 R5 2.61522 0.00019 -0.00018 0.00028 0.00010 2.61532 R6 2.04125 0.00011 -0.00008 0.00016 0.00008 2.04132 R7 2.87135 -0.00007 0.00001 -0.00014 -0.00013 2.87123 R8 2.73738 -0.00005 -0.00091 0.00006 -0.00084 2.73654 R9 2.06229 0.00000 0.00006 -0.00003 0.00004 2.06233 R10 2.07151 0.00003 0.00004 0.00008 0.00012 2.07163 R11 2.66801 0.00008 0.00021 0.00005 0.00025 2.66827 R12 2.63726 -0.00000 0.00008 0.00001 0.00009 2.63735 R13 2.61564 0.00008 -0.00035 0.00012 -0.00023 2.61541 R14 2.55063 0.00020 0.00001 0.00021 0.00022 2.55085 R15 2.54875 -0.00009 -0.00008 -0.00020 -0.00029 2.54847 R16 2.54096 0.00010 0.00001 0.00013 0.00014 2.54110 R17 2.60223 0.00014 -0.00000 0.00025 0.00025 2.60247 R18 2.89145 -0.00011 0.00010 -0.00002 0.00008 2.89152 R19 2.69703 -0.00009 -0.00026 -0.00011 -0.00038 2.69664 R20 2.07889 0.00004 0.00005 0.00008 0.00013 2.07902 R21 2.90601 0.00009 0.00026 0.00023 0.00049 2.90650 R22 2.98000 0.00003 -0.00061 0.00008 -0.00052 2.97948 R23 2.64684 -0.00013 0.00036 -0.00044 -0.00008 2.64677 R24 2.07198 -0.00002 0.00010 -0.00018 -0.00009 2.07189 R25 2.70195 -0.00021 -0.00111 -0.00016 -0.00127 2.70068 R26 2.07531 0.00002 0.00018 -0.00001 0.00017 2.07547 R27 2.73494 -0.00008 -0.00018 -0.00002 -0.00019 2.73475 R28 2.68835 0.00007 0.00023 0.00017 0.00040 2.68875 R29 2.07767 0.00004 0.00006 0.00004 0.00010 2.07778 R30 1.90541 0.00019 -0.00013 0.00023 0.00010 1.90552 R31 1.90449 0.00021 -0.00012 0.00026 0.00013 1.90463 R32 1.84950 -0.00003 0.00008 -0.00017 -0.00009 1.84941 R33 3.02645 -0.00019 -0.00024 0.00023 -0.00001 3.02644 R34 1.83576 0.00023 -0.00043 0.00034 -0.00009 1.83567 R35 2.79326 0.00010 -0.00033 0.00012 -0.00020 2.79306 R36 3.07375 -0.00090 -0.00115 -0.00072 -0.00187 3.07188 R37 3.08010 -0.00010 -0.00057 0.00026 -0.00031 3.07979 A1 2.24418 0.00005 -0.00009 0.00018 0.00011 2.24429 A2 2.01580 -0.00004 -0.00013 -0.00007 -0.00019 2.01561 A3 2.02320 -0.00000 0.00018 -0.00011 0.00008 2.02328 A4 1.97899 -0.00000 0.00000 -0.00002 -0.00002 1.97897 A5 2.19495 0.00007 -0.00010 0.00029 0.00019 2.19514 A6 2.10924 -0.00007 0.00010 -0.00027 -0.00017 2.10907 A7 1.84950 -0.00004 -0.00026 0.00017 -0.00006 1.84944 A8 1.97497 0.00001 0.00004 0.00014 0.00016 1.97513 A9 1.94786 0.00001 -0.00004 -0.00013 -0.00016 1.94771 A10 1.85135 0.00005 0.00048 -0.00013 0.00034 1.85168 A11 1.92831 -0.00001 0.00012 0.00004 0.00016 1.92846 A12 1.90862 -0.00002 -0.00031 -0.00009 -0.00039 1.90823 A13 2.01677 -0.00006 -0.00013 -0.00004 -0.00016 2.01660 A14 2.32733 0.00005 -0.00001 0.00005 0.00004 2.32736 A15 1.93909 0.00001 0.00013 -0.00000 0.00012 1.93922 A16 2.13738 -0.00006 -0.00027 -0.00014 -0.00040 2.13698 A17 2.07354 0.00006 0.00014 0.00009 0.00024 2.07378 A18 2.07226 0.00001 0.00012 0.00004 0.00017 2.07243 A19 2.22231 0.00002 -0.00006 -0.00002 -0.00008 2.22222 A20 1.83527 -0.00001 -0.00011 -0.00003 -0.00014 1.83513 A21 2.22558 -0.00000 0.00017 0.00006 0.00023 2.22581 A22 1.93233 -0.00010 -0.00019 -0.00049 -0.00067 1.93165 A23 2.00974 0.00003 0.00040 0.00018 0.00056 2.01030 A24 1.90010 0.00003 -0.00021 0.00000 -0.00022 1.89989 A25 1.78735 0.00008 -0.00004 0.00028 0.00026 1.78761 A26 1.90272 -0.00003 -0.00006 -0.00018 -0.00023 1.90249 A27 1.92754 -0.00001 0.00010 0.00018 0.00028 1.92781 A28 1.74537 0.00001 0.00010 0.00027 0.00044 1.74581 A29 1.97165 0.00000 -0.00038 0.00006 -0.00033 1.97132 A30 1.93133 -0.00001 -0.00009 -0.00010 -0.00021 1.93112 A31 1.93936 -0.00003 0.00008 -0.00013 -0.00006 1.93930 A32 1.92092 0.00003 0.00052 -0.00007 0.00043 1.92135 A33 1.94593 0.00001 -0.00018 -0.00001 -0.00019 1.94574 A34 1.80177 -0.00003 -0.00018 -0.00020 -0.00034 1.80143 A35 1.93597 -0.00005 0.00043 0.00026 0.00069 1.93665 A36 1.88952 0.00000 -0.00033 -0.00024 -0.00058 1.88894 A37 2.04471 0.00005 0.00008 0.00014 0.00020 2.04491 A38 1.87594 -0.00000 -0.00031 -0.00031 -0.00063 1.87532 A39 1.90841 0.00002 0.00023 0.00027 0.00051 1.90892 A40 1.97972 0.00013 0.00074 0.00031 0.00102 1.98074 A41 1.89232 -0.00005 -0.00009 -0.00029 -0.00033 1.89199 A42 1.86106 -0.00007 -0.00012 -0.00018 -0.00031 1.86075 A43 1.91723 -0.00005 -0.00039 -0.00016 -0.00057 1.91666 A44 1.89649 0.00003 0.00004 0.00057 0.00062 1.89711 A45 1.91582 0.00001 -0.00018 -0.00026 -0.00046 1.91536 A46 2.08102 0.00001 0.00014 0.00001 0.00016 2.08117 A47 2.10212 -0.00002 -0.00019 -0.00004 -0.00023 2.10189 A48 2.09995 0.00001 0.00004 0.00002 0.00006 2.10001 A49 2.07291 -0.00001 -0.00005 -0.00011 -0.00016 2.07276 A50 1.93665 -0.00004 0.00017 -0.00011 0.00006 1.93671 A51 1.81788 0.00005 -0.00005 0.00011 0.00006 1.81793 A52 1.85351 -0.00005 0.00003 -0.00006 -0.00002 1.85349 A53 2.29213 -0.00016 -0.00130 -0.00038 -0.00167 2.29046 A54 2.13479 0.00021 0.00140 0.00055 0.00197 2.13675 A55 1.82592 -0.00010 0.00037 -0.00105 -0.00067 1.82525 A56 1.91146 0.00003 0.00011 0.00010 0.00020 1.91166 A57 2.08768 0.00023 0.00081 0.00112 0.00198 2.08966 A58 1.80159 0.00001 0.00012 -0.00013 0.00004 1.80162 A59 1.93792 0.00010 0.00078 0.00065 0.00145 1.93937 A60 2.02985 -0.00004 0.00046 -0.00078 -0.00032 2.02953 A61 1.76396 -0.00006 0.00083 -0.00037 0.00045 1.76441 A62 1.77444 0.00007 -0.00118 0.00077 -0.00041 1.77403 A63 2.02594 0.00009 -0.00087 0.00080 -0.00009 2.02586 A64 2.02295 -0.00003 0.00056 -0.00014 0.00040 2.02336 A65 1.80785 -0.00003 0.00018 -0.00026 -0.00005 1.80780 D1 0.00104 0.00001 0.00028 -0.00013 0.00015 0.00119 D2 -3.13846 -0.00002 -0.00041 0.00007 -0.00034 -3.13880 D3 0.00284 -0.00001 -0.00044 0.00026 -0.00017 0.00267 D4 -3.14084 0.00002 0.00025 0.00006 0.00031 -3.14053 D5 0.00654 0.00006 0.00020 0.00066 0.00087 0.00741 D6 -3.13814 0.00001 0.00038 0.00019 0.00058 -3.13756 D7 -0.00867 -0.00004 -0.00004 -0.00020 -0.00024 -0.00891 D8 -3.06991 -0.00007 -0.00256 -0.00191 -0.00442 -3.07433 D9 3.13585 -0.00000 -0.00020 0.00025 0.00003 3.13588 D10 0.07461 -0.00003 -0.00272 -0.00147 -0.00415 0.07046 D11 -1.02997 0.00009 0.00010 0.00031 0.00040 -1.02957 D12 -3.04671 0.00005 0.00003 0.00017 0.00018 -3.04653 D13 1.06142 0.00001 -0.00022 -0.00021 -0.00043 1.06099 D14 -3.05151 0.00005 -0.00034 0.00029 -0.00005 -3.05156 D15 1.21494 0.00001 -0.00042 0.00015 -0.00027 1.21466 D16 -0.96012 -0.00003 -0.00066 -0.00023 -0.00088 -0.96100 D17 1.06999 0.00006 0.00007 0.00039 0.00046 1.07045 D18 -0.94675 0.00002 -0.00001 0.00026 0.00024 -0.94651 D19 -3.12180 -0.00002 -0.00025 -0.00012 -0.00037 -3.12217 D20 0.96926 0.00002 -0.00012 -0.00063 -0.00073 0.96853 D21 3.07309 0.00004 0.00003 -0.00045 -0.00041 3.07268 D22 -1.14338 0.00004 0.00001 -0.00060 -0.00059 -1.14397 D23 -3.14137 0.00001 -0.00002 0.00023 0.00021 -3.14116 D24 0.00169 0.00000 -0.00026 0.00029 0.00003 0.00171 D25 -0.00143 -0.00002 -0.00062 -0.00022 -0.00084 -0.00226 D26 -3.14156 -0.00002 -0.00086 -0.00016 -0.00103 3.14060 D27 0.00270 0.00000 0.00008 -0.00015 -0.00007 0.00263 D28 3.13721 0.00001 -0.00019 0.00044 0.00025 3.13746 D29 -3.13760 0.00002 0.00053 0.00020 0.00075 -3.13685 D30 -0.00309 0.00003 0.00027 0.00079 0.00107 -0.00203 D31 3.14120 -0.00003 0.00029 -0.00046 -0.00017 3.14103 D32 -0.00198 -0.00005 -0.00029 -0.00089 -0.00119 -0.00317 D33 3.13606 -0.00002 -0.00131 -0.00025 -0.00155 3.13451 D34 0.00905 0.00001 -0.00086 0.00068 -0.00018 0.00887 D35 -0.00700 -0.00001 -0.00107 -0.00030 -0.00137 -0.00836 D36 -3.13401 0.00001 -0.00062 0.00063 0.00001 -3.13400 D37 -0.00337 -0.00001 0.00011 -0.00017 -0.00006 -0.00343 D38 3.13963 -0.00001 -0.00012 -0.00012 -0.00024 3.13939 D39 -0.00473 0.00000 0.00025 -0.00011 0.00013 -0.00460 D40 -3.13770 -0.00000 0.00057 -0.00082 -0.00025 -3.13795 D41 0.00667 0.00001 -0.00014 -0.00036 -0.00050 0.00616 D42 3.07688 0.00001 0.00185 0.00111 0.00302 3.07990 D43 3.14116 0.00001 -0.00040 0.00023 -0.00019 3.14097 D44 -0.07181 0.00002 0.00159 0.00170 0.00334 -0.06847 D45 -2.90384 -0.00001 -0.00028 0.00032 0.00004 -2.90379 D46 1.17522 -0.00003 -0.00050 0.00012 -0.00037 1.17485 D47 -0.91869 -0.00003 -0.00084 -0.00022 -0.00105 -0.91974 D48 -0.75258 0.00001 0.00008 0.00045 0.00052 -0.75205 D49 -2.95670 -0.00001 -0.00015 0.00025 0.00010 -2.95660 D50 1.23257 -0.00001 -0.00049 -0.00009 -0.00057 1.23200 D51 1.28952 0.00003 0.00014 0.00072 0.00087 1.29039 D52 -0.91460 0.00001 -0.00008 0.00053 0.00045 -0.91415 D53 -3.00851 0.00001 -0.00042 0.00019 -0.00023 -3.00874 D54 2.92966 -0.00006 -0.00022 0.00005 -0.00012 2.92954 D55 0.83136 0.00000 -0.00017 0.00036 0.00023 0.83159 D56 -1.19288 0.00001 -0.00013 0.00034 0.00024 -1.19264 D57 0.36902 -0.00002 0.00009 -0.00092 -0.00083 0.36818 D58 2.50185 -0.00007 0.00055 -0.00065 -0.00009 2.50176 D59 -1.62596 -0.00001 0.00066 -0.00044 0.00022 -1.62574 D60 -1.69343 0.00001 0.00008 -0.00096 -0.00088 -1.69431 D61 0.43941 -0.00004 0.00054 -0.00068 -0.00014 0.43927 D62 2.59478 0.00002 0.00066 -0.00047 0.00018 2.59496 D63 2.39401 0.00001 0.00070 -0.00090 -0.00021 2.39380 D64 -1.75635 -0.00004 0.00116 -0.00063 0.00054 -1.75581 D65 0.39903 0.00002 0.00127 -0.00042 0.00085 0.39988 D66 2.25316 -0.00003 -0.00032 0.00083 0.00050 2.25366 D67 0.11858 -0.00001 -0.00024 0.00104 0.00079 0.11938 D68 -1.94325 0.00003 0.00009 0.00159 0.00167 -1.94158 D69 -1.94384 -0.00004 -0.00066 0.00099 0.00034 -1.94351 D70 2.20476 -0.00002 -0.00058 0.00120 0.00063 2.20539 D71 0.14293 0.00003 -0.00025 0.00176 0.00151 0.14444 D72 0.22034 -0.00003 -0.00046 0.00083 0.00036 0.22070 D73 -1.91424 -0.00001 -0.00039 0.00104 0.00065 -1.91359 D74 2.30712 0.00003 -0.00005 0.00160 0.00153 2.30865 D75 -3.11624 -0.00003 -0.00078 0.00163 0.00088 -3.11536 D76 1.22154 -0.00002 -0.00075 0.00134 0.00057 1.22211 D77 -0.92835 -0.00004 -0.00135 0.00154 0.00019 -0.92817 D78 -1.09537 0.00003 0.00142 0.00028 0.00168 -1.09368 D79 3.12599 0.00006 0.00126 0.00023 0.00145 3.12744 D80 0.98725 0.00001 0.00142 0.00031 0.00172 0.98897 D81 -2.22118 -0.00003 0.00063 -0.00200 -0.00140 -2.22258 D82 1.01175 -0.00005 -0.00211 -0.00392 -0.00604 1.00570 D83 -0.10048 -0.00005 0.00072 -0.00229 -0.00154 -0.10202 D84 3.13244 -0.00006 -0.00201 -0.00420 -0.00618 3.12626 D85 1.99558 -0.00004 0.00029 -0.00235 -0.00207 1.99352 D86 -1.05468 -0.00006 -0.00244 -0.00427 -0.00671 -1.06139 D87 -0.59782 0.00004 0.00020 -0.00077 -0.00058 -0.59840 D88 -2.77003 -0.00005 -0.00040 -0.00086 -0.00126 -2.77129 D89 1.42887 -0.00006 -0.00009 -0.00129 -0.00139 1.42748 D90 -0.02843 0.00004 0.00349 0.00332 0.00681 -0.02162 D91 -2.23815 0.00000 0.00369 0.00306 0.00677 -2.23138 D92 2.18551 0.00003 0.00358 0.00324 0.00681 2.19231 D93 -2.71543 0.00004 0.00212 0.00107 0.00320 -2.71224 D94 1.35546 0.00008 0.00144 0.00186 0.00331 1.35876 D95 -0.88238 0.00009 0.00118 0.00171 0.00288 -0.87950 D96 2.70963 -0.00013 -0.00131 -0.00179 -0.00309 2.70653 D97 -1.35513 -0.00015 -0.00128 -0.00228 -0.00356 -1.35870 D98 0.88455 -0.00008 -0.00188 -0.00155 -0.00344 0.88112 Item Value Threshold Converged? Maximum Force 0.000900 0.002500 YES RMS Force 0.000093 0.001667 YES Maximum Displacement 0.019143 0.010000 NO RMS Displacement 0.004026 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.359839 0.000000 3 C 7.857264 5.164429 0.000000 4 C 2.674263 2.127938 6.900429 0.000000 5 C 2.312910 3.527238 8.238914 1.411985 0.000000 6 C 2.212410 2.208001 6.008330 1.395625 2.375049 7 C 6.418209 4.218387 1.519388 5.704515 6.986276 8 C 4.370419 3.731885 3.774593 4.344952 5.366767 9 C 5.888811 4.434150 2.508295 5.539330 6.686643 10 C 4.291421 2.578743 3.645263 3.595986 4.819438 11 N 3.540826 4.302274 9.287140 2.420865 1.349854 12 N 1.339067 4.436963 8.638404 2.376594 1.348591 13 N 1.340422 3.522312 6.535989 2.455956 2.827187 14 N 4.034201 1.312867 6.463109 1.384016 2.567500 15 N 3.547716 1.383969 4.752432 2.201969 3.516667 16 O 4.292910 4.779767 4.611965 5.008485 5.813047 17 O 9.208701 8.107671 3.831098 9.263535 10.354915 18 O 8.862463 7.155520 3.406027 8.435450 9.564378 19 O 8.584713 6.413906 1.448115 7.977863 9.250157 20 O 5.650185 2.859823 2.487963 4.511807 5.860957 21 O 6.784337 5.848454 2.997299 6.817384 7.871994 22 P 8.307751 6.771763 2.659733 8.042301 9.193020 23 H 1.087537 5.394586 8.488449 3.761366 3.273231 24 H 5.418303 1.080222 4.655957 3.183222 4.561797 25 H 8.451266 5.510618 1.091337 7.360509 8.730318 26 H 8.025103 5.010425 1.096261 6.830114 8.181300 27 H 6.544235 4.820446 2.144615 6.132917 7.349140 28 H 3.975894 3.639349 4.486453 3.956610 4.866266 29 H 6.177028 4.329590 2.668405 5.533556 6.698165 30 H 4.276940 3.226668 4.118872 3.963145 5.060417 31 H 3.841961 5.287836 10.208025 3.324198 2.041748 32 H 4.360785 4.125766 9.242883 2.637550 2.053304 33 H 3.395397 4.642865 5.416761 4.471894 5.106173 34 H 9.902075 8.845664 4.558099 9.981882 11.049965 6 7 8 9 10 6 C 0.000000 7 C 4.671514 0.000000 8 C 3.092058 2.404760 0.000000 9 C 4.420908 1.530129 1.538054 0.000000 10 C 2.475531 2.233784 1.576672 2.386629 0.000000 11 N 3.639815 8.120941 6.623360 7.870695 6.005578 12 N 2.664966 7.270358 5.358397 6.814987 5.080613 13 N 1.344691 5.084024 3.096505 4.613223 2.977388 14 N 2.292281 5.487560 4.664293 5.554816 3.664293 15 N 1.377168 3.510937 2.529621 3.529163 1.447165 16 O 3.629142 3.206220 1.400609 2.450954 2.457347 17 O 8.060436 4.105286 4.995398 3.757777 5.896810 18 O 7.477944 3.935164 4.667008 3.253837 5.572460 19 O 6.953422 2.369801 4.268735 2.824123 4.570302 20 O 3.656882 1.427003 2.434490 2.305872 1.422825 21 O 5.615452 2.438927 2.532814 1.429138 3.642942 22 P 6.945693 2.988395 3.966679 2.525242 4.805475 23 H 3.204061 7.015173 4.854869 6.385296 4.999624 24 H 3.233201 3.987341 4.111450 4.452370 2.896956 25 H 6.533345 2.191855 4.586730 3.480260 4.161479 26 H 6.090487 2.176329 4.057093 2.784835 3.952323 27 H 4.989834 1.100170 2.734863 2.155934 2.548244 28 H 2.844693 3.268886 1.096398 2.181012 2.208007 29 H 4.604716 2.144505 2.141225 1.098293 2.876578 30 H 2.774361 2.662222 2.164741 3.036612 1.099512 31 H 4.416790 9.000953 7.372045 8.679993 6.851593 32 H 4.006265 8.190415 6.927011 8.048027 6.178568 33 H 3.095448 3.950133 1.899886 3.260758 2.648453 34 H 8.802761 4.945461 5.722060 4.468843 6.716238 11 12 13 14 15 11 N 0.000000 12 N 2.321962 0.000000 13 N 4.175991 2.414309 0.000000 14 N 3.088949 3.722917 3.593404 0.000000 15 N 4.622731 4.022016 2.441514 2.254200 0.000000 16 O 7.145131 5.496945 3.116399 5.592251 3.434621 17 O 11.583513 10.305741 7.980034 9.287217 7.216893 18 O 10.640460 9.735970 7.683264 8.259101 6.561003 19 O 10.371444 9.496667 7.263817 7.690464 5.817985 20 O 6.915554 6.320515 4.363682 4.153095 2.348358 21 O 9.101211 7.835414 5.557225 6.942773 4.864341 22 P 10.357487 9.288361 7.057956 7.949474 6.010822 23 H 4.377716 2.056477 2.062555 5.120879 4.469994 24 H 5.220513 5.514353 4.503294 2.132733 2.148274 25 H 9.736301 9.192856 7.129001 6.820358 5.226848 26 H 9.139689 8.691055 6.751838 6.262293 4.812913 27 H 8.542509 7.503094 5.209612 6.054051 3.958325 28 H 6.075935 4.858837 2.861929 4.364396 2.560398 29 H 7.782691 6.957439 4.975607 5.402722 3.679296 30 H 6.284117 5.168948 2.993514 4.191877 2.079265 31 H 1.008355 2.509248 4.725384 4.093579 5.512234 32 H 1.007885 3.240782 4.790746 2.821154 4.741363 33 H 6.453246 4.651758 2.310775 5.258991 3.265059 34 H 12.262573 10.989465 8.708368 10.002530 7.984489 16 17 18 19 20 16 O 0.000000 17 O 5.011635 0.000000 18 O 5.313939 2.616443 0.000000 19 O 4.820585 2.491819 2.634199 0.000000 20 O 3.467590 5.510366 5.024829 3.682488 0.000000 21 O 2.793004 2.504911 2.635763 2.557858 3.590849 22 P 4.394826 1.601521 1.478023 1.625566 4.299288 23 H 4.485747 9.440224 9.282927 9.079706 6.406170 24 H 5.272125 7.947444 6.893954 6.009696 2.617439 25 H 5.342407 4.473443 4.337616 2.040649 2.881584 26 H 5.117056 4.367726 3.220269 2.100089 2.751174 27 H 3.054959 4.003124 4.509124 2.602935 2.084237 28 H 2.070881 5.630625 4.898408 5.000816 3.096599 29 H 3.300751 4.183478 2.908612 3.103063 2.611368 30 H 2.414823 6.126312 6.239863 4.935953 2.071285 31 H 7.780126 12.350532 11.445933 11.249723 7.835887 32 H 7.602012 11.800650 10.722153 10.411049 6.908978 33 H 0.978667 5.980211 6.195019 5.747385 3.911333 34 H 5.762437 0.971397 2.613177 3.191902 6.326570 21 22 23 24 25 21 O 0.000000 22 P 1.629754 0.000000 23 H 7.098822 8.684592 0.000000 24 H 5.874331 6.559243 6.436213 0.000000 25 H 3.955127 3.547175 9.112710 4.884020 0.000000 26 H 3.429512 2.967504 8.727297 4.403058 1.784649 27 H 2.631838 3.286925 7.034320 4.685161 2.490758 28 H 3.129020 4.500543 4.493479 4.147002 5.369967 29 H 2.071239 2.705732 6.757659 4.254516 3.711538 30 H 4.045109 5.268281 4.868944 3.594676 4.464435 31 H 9.855124 11.165751 4.485595 6.223141 10.679938 32 H 9.350732 10.497871 5.275160 4.903713 9.636085 33 H 3.740329 5.347592 3.524328 5.309535 6.104063 34 H 3.189636 2.132754 10.107911 8.675227 5.219187 26 27 28 29 30 26 H 0.000000 27 H 3.071844 0.000000 28 H 4.534570 3.774574 0.000000 29 H 2.487535 3.050071 2.291348 0.000000 30 H 4.648112 2.506488 2.961738 3.763784 0.000000 31 H 10.078636 9.383932 6.787823 8.613425 7.073649 32 H 9.016285 8.686763 6.400192 7.874979 6.536118 33 H 5.867951 3.816656 2.230697 3.984470 2.494153 34 H 4.942404 4.936684 6.241292 4.734571 7.011856 31 32 33 34 31 H 0.000000 32 H 1.748938 0.000000 33 H 7.018949 6.998173 0.000000 34 H 13.016545 12.478126 6.714068 0.000000 Framework group C1[X(C10H12N5O6P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.889391 -2.015828 -0.242967 2 6 0 2.167192 1.978592 0.051720 3 6 0 -2.961542 1.820439 -0.533431 4 6 0 3.788561 0.613010 0.237374 5 6 0 4.992145 -0.098679 0.433812 6 6 0 2.706481 -0.146500 -0.209857 7 6 0 -1.807446 0.880077 -0.837275 8 6 0 -0.306921 -0.814242 -0.024512 9 6 0 -1.690993 -0.198559 0.241743 10 6 0 0.365048 0.360414 -0.833545 11 7 0 6.124112 0.497803 0.863887 12 7 0 5.012777 -1.423247 0.181241 13 7 0 2.687612 -1.466175 -0.467338 14 7 0 3.432918 1.940833 0.398320 15 7 0 1.662750 0.745009 -0.321351 16 8 0 -0.368222 -1.984601 -0.791458 17 8 0 -5.283719 -1.208199 -0.198527 18 8 0 -4.450231 0.028497 1.951276 19 8 0 -4.147795 0.991473 -0.481873 20 8 0 -0.512866 1.479906 -0.812684 21 8 0 -2.815091 -1.080378 0.206582 22 15 0 -4.198579 -0.281221 0.528146 23 1 0 3.965248 -3.084880 -0.427657 24 1 0 1.540251 2.858240 0.045158 25 1 0 -3.138176 2.552564 -1.323248 26 1 0 -2.816443 2.342515 0.419549 27 1 0 -1.988895 0.396817 -1.808826 28 1 0 0.230558 -0.978752 0.916839 29 1 0 -1.647833 0.297849 1.220500 30 1 0 0.485677 0.002223 -1.866054 31 1 0 6.955237 -0.058240 0.993602 32 1 0 6.135624 1.485034 1.066556 33 1 0 0.561797 -2.280544 -0.864067 34 1 0 -5.973644 -1.460002 0.437249 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7980755 0.1204334 0.1116799 358 basis functions, 688 primitive gaussians, 358 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2066.0277971994 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) SCF Done: E(RB+HF-LYP) = -1454.80372969 A.U. after 9 cycles Convg = 0.3245D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000368232 RMS 0.000057295 Step number 19 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.37D+00 RLast= 2.14D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00201 0.00230 0.00710 0.00848 0.00941 Eigenvalues --- 0.01722 0.01775 0.02100 0.02190 0.02233 Eigenvalues --- 0.02305 0.02374 0.02550 0.02767 0.02905 Eigenvalues --- 0.03009 0.03046 0.03317 0.03787 0.04539 Eigenvalues --- 0.04738 0.04972 0.05135 0.05272 0.05350 Eigenvalues --- 0.05441 0.05647 0.05872 0.06000 0.06307 Eigenvalues --- 0.06677 0.07342 0.08544 0.09941 0.11133 Eigenvalues --- 0.11571 0.13405 0.13981 0.14393 0.14833 Eigenvalues --- 0.15717 0.15922 0.15997 0.16000 0.16020 Eigenvalues --- 0.16510 0.17049 0.17991 0.18854 0.19328 Eigenvalues --- 0.19948 0.20577 0.22914 0.23749 0.23787 Eigenvalues --- 0.24733 0.24982 0.25029 0.26148 0.26460 Eigenvalues --- 0.27035 0.27754 0.31187 0.33593 0.33633 Eigenvalues --- 0.33846 0.34244 0.34351 0.34647 0.36461 Eigenvalues --- 0.38268 0.39794 0.41577 0.42681 0.43238 Eigenvalues --- 0.44126 0.44912 0.47008 0.49422 0.49896 Eigenvalues --- 0.50722 0.51100 0.51416 0.52244 0.53133 Eigenvalues --- 0.53828 0.56011 0.56615 0.57546 0.61048 Eigenvalues --- 0.63629 0.66238 0.73933 0.80055 0.90481 Eigenvalues --- 1.026041000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.325 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.52391 -0.31154 -0.34217 -0.00931 0.34138 DIIS coeff's: -0.16302 -0.05545 -0.01682 -0.02646 0.05831 DIIS coeff's: 0.00117 Cosine: 0.689 > 0.500 Length: 1.759 GDIIS step was calculated using 11 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.00347343 RMS(Int)= 0.00000821 Iteration 2 RMS(Cart)= 0.00000850 RMS(Int)= 0.00000702 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000702 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53047 -0.00000 0.00005 -0.00004 0.00001 2.53049 R2 2.53303 -0.00001 -0.00006 -0.00000 -0.00007 2.53297 R3 2.05515 0.00010 0.00030 -0.00001 0.00029 2.05544 R4 2.48096 -0.00010 -0.00014 -0.00011 -0.00025 2.48071 R5 2.61532 0.00018 0.00029 0.00015 0.00044 2.61576 R6 2.04132 0.00007 0.00016 0.00001 0.00017 2.04150 R7 2.87123 -0.00002 -0.00019 0.00007 -0.00012 2.87110 R8 2.73654 0.00009 -0.00033 0.00009 -0.00024 2.73630 R9 2.06233 0.00000 0.00002 0.00000 0.00002 2.06235 R10 2.07163 0.00001 0.00009 -0.00001 0.00007 2.07171 R11 2.66827 0.00000 0.00018 -0.00005 0.00013 2.66839 R12 2.63735 -0.00004 -0.00002 -0.00004 -0.00005 2.63730 R13 2.61541 0.00014 0.00009 0.00006 0.00014 2.61555 R14 2.55085 0.00011 0.00028 -0.00001 0.00027 2.55112 R15 2.54847 -0.00001 -0.00018 0.00002 -0.00016 2.54830 R16 2.54110 0.00003 0.00010 0.00007 0.00018 2.54128 R17 2.60247 -0.00002 0.00009 0.00002 0.00011 2.60259 R18 2.89152 -0.00002 -0.00012 0.00021 0.00009 2.89161 R19 2.69664 -0.00009 -0.00046 -0.00007 -0.00052 2.69612 R20 2.07902 0.00002 0.00013 0.00000 0.00013 2.07915 R21 2.90650 0.00003 0.00036 0.00010 0.00046 2.90696 R22 2.97948 0.00009 -0.00007 0.00028 0.00021 2.97968 R23 2.64677 0.00000 -0.00005 0.00010 0.00004 2.64681 R24 2.07189 -0.00000 -0.00010 0.00006 -0.00004 2.07185 R25 2.70068 0.00002 -0.00058 -0.00004 -0.00062 2.70006 R26 2.07547 -0.00001 0.00009 -0.00001 0.00007 2.07555 R27 2.73475 -0.00012 -0.00031 -0.00006 -0.00038 2.73437 R28 2.68875 0.00002 0.00009 0.00016 0.00025 2.68900 R29 2.07778 0.00003 0.00013 -0.00002 0.00011 2.07789 R30 1.90552 0.00014 0.00024 0.00003 0.00027 1.90578 R31 1.90463 0.00014 0.00026 0.00003 0.00029 1.90492 R32 1.84941 0.00001 -0.00025 0.00028 0.00003 1.84944 R33 3.02644 -0.00017 -0.00014 -0.00003 -0.00017 3.02627 R34 1.83567 0.00026 0.00020 0.00013 0.00034 1.83601 R35 2.79306 0.00021 -0.00000 0.00015 0.00014 2.79320 R36 3.07188 -0.00037 -0.00121 -0.00032 -0.00153 3.07034 R37 3.07979 -0.00002 -0.00017 0.00004 -0.00012 3.07966 A1 2.24429 0.00001 0.00015 -0.00014 0.00001 2.24430 A2 2.01561 -0.00001 -0.00025 0.00016 -0.00008 2.01553 A3 2.02328 -0.00000 0.00008 -0.00001 0.00007 2.02335 A4 1.97897 -0.00002 -0.00007 0.00009 0.00002 1.97899 A5 2.19514 0.00006 0.00040 0.00002 0.00042 2.19556 A6 2.10907 -0.00004 -0.00033 -0.00011 -0.00044 2.10863 A7 1.84944 -0.00005 0.00001 -0.00024 -0.00023 1.84921 A8 1.97513 0.00003 0.00019 0.00022 0.00041 1.97554 A9 1.94771 0.00000 -0.00016 0.00002 -0.00014 1.94757 A10 1.85168 0.00003 0.00013 -0.00004 0.00009 1.85178 A11 1.92846 -0.00001 0.00006 -0.00005 0.00002 1.92848 A12 1.90823 -0.00001 -0.00020 0.00006 -0.00014 1.90809 A13 2.01660 -0.00005 -0.00034 0.00013 -0.00020 2.01640 A14 2.32736 0.00005 0.00031 -0.00012 0.00020 2.32756 A15 1.93922 -0.00000 0.00002 -0.00002 0.00001 1.93922 A16 2.13698 -0.00001 -0.00024 0.00001 -0.00024 2.13674 A17 2.07378 0.00001 0.00017 -0.00001 0.00016 2.07394 A18 2.07243 0.00001 0.00007 0.00001 0.00008 2.07250 A19 2.22222 0.00008 0.00036 -0.00025 0.00011 2.22234 A20 1.83513 0.00002 -0.00003 0.00009 0.00006 1.83519 A21 2.22581 -0.00009 -0.00033 0.00016 -0.00017 2.22564 A22 1.93165 -0.00001 -0.00032 0.00006 -0.00027 1.93139 A23 2.01030 -0.00002 0.00015 -0.00006 0.00009 2.01039 A24 1.89989 0.00002 -0.00006 0.00016 0.00010 1.89999 A25 1.78761 0.00003 0.00015 -0.00007 0.00007 1.78768 A26 1.90249 -0.00002 -0.00016 0.00007 -0.00010 1.90239 A27 1.92781 0.00001 0.00024 -0.00016 0.00008 1.92789 A28 1.74581 -0.00007 0.00004 -0.00022 -0.00018 1.74563 A29 1.97132 0.00004 -0.00008 0.00035 0.00027 1.97159 A30 1.93112 0.00002 -0.00000 -0.00030 -0.00030 1.93082 A31 1.93930 0.00001 -0.00014 0.00032 0.00018 1.93948 A32 1.92135 0.00003 0.00041 -0.00032 0.00010 1.92145 A33 1.94574 -0.00003 -0.00019 0.00012 -0.00008 1.94566 A34 1.80143 0.00003 -0.00015 0.00031 0.00015 1.80158 A35 1.93665 -0.00003 0.00026 0.00007 0.00033 1.93699 A36 1.88894 -0.00001 -0.00035 0.00009 -0.00026 1.88868 A37 2.04491 -0.00002 0.00008 -0.00025 -0.00016 2.04475 A38 1.87532 0.00002 -0.00025 0.00012 -0.00012 1.87519 A39 1.90892 0.00002 0.00032 -0.00028 0.00004 1.90896 A40 1.98074 -0.00007 0.00026 0.00004 0.00030 1.98105 A41 1.89199 0.00002 -0.00025 0.00002 -0.00023 1.89175 A42 1.86075 -0.00001 -0.00011 -0.00015 -0.00026 1.86049 A43 1.91666 0.00004 0.00001 -0.00007 -0.00006 1.91660 A44 1.89711 0.00004 0.00046 0.00024 0.00069 1.89780 A45 1.91536 -0.00002 -0.00040 -0.00008 -0.00047 1.91488 A46 2.08117 -0.00000 0.00011 -0.00005 0.00006 2.08123 A47 2.10189 -0.00000 -0.00018 0.00006 -0.00012 2.10177 A48 2.10001 0.00000 0.00006 -0.00002 0.00004 2.10005 A49 2.07276 0.00001 -0.00006 0.00004 -0.00002 2.07274 A50 1.93671 -0.00006 -0.00028 0.00023 -0.00006 1.93665 A51 1.81793 0.00001 0.00008 -0.00002 0.00006 1.81799 A52 1.85349 -0.00000 -0.00000 -0.00014 -0.00014 1.85335 A53 2.29046 0.00014 -0.00026 -0.00002 -0.00027 2.29019 A54 2.13675 -0.00014 0.00040 0.00015 0.00055 2.13731 A55 1.82525 0.00008 -0.00030 0.00068 0.00038 1.82563 A56 1.91166 0.00000 0.00054 -0.00036 0.00018 1.91184 A57 2.08966 0.00012 0.00126 0.00102 0.00228 2.09194 A58 1.80162 -0.00002 -0.00035 -0.00012 -0.00047 1.80115 A59 1.93937 0.00003 0.00083 0.00018 0.00101 1.94038 A60 2.02953 -0.00004 -0.00003 -0.00051 -0.00055 2.02898 A61 1.76441 -0.00005 -0.00057 0.00022 -0.00035 1.76406 A62 1.77403 0.00003 0.00008 -0.00008 -0.00001 1.77402 A63 2.02586 0.00010 0.00031 0.00053 0.00084 2.02670 A64 2.02336 -0.00004 0.00013 -0.00037 -0.00024 2.02311 A65 1.80780 -0.00000 0.00000 0.00027 0.00027 1.80808 D1 0.00119 0.00000 -0.00018 0.00024 0.00006 0.00125 D2 -3.13880 -0.00000 0.00039 -0.00041 -0.00002 -3.13883 D3 0.00267 -0.00000 0.00019 -0.00043 -0.00024 0.00243 D4 -3.14053 0.00000 -0.00038 0.00023 -0.00015 -3.14069 D5 0.00741 -0.00000 -0.00005 -0.00029 -0.00034 0.00707 D6 -3.13756 -0.00000 0.00022 -0.00024 -0.00004 -3.13761 D7 -0.00891 -0.00001 0.00013 0.00009 0.00022 -0.00869 D8 -3.07433 0.00001 -0.00213 0.00018 -0.00199 -3.07632 D9 3.13588 -0.00000 -0.00013 0.00005 -0.00007 3.13581 D10 0.07046 0.00001 -0.00238 0.00014 -0.00227 0.06818 D11 -1.02957 0.00004 0.00029 0.00032 0.00061 -1.02897 D12 -3.04653 0.00004 0.00023 0.00041 0.00065 -3.04589 D13 1.06099 0.00002 -0.00015 0.00054 0.00039 1.06138 D14 -3.05156 0.00002 0.00003 0.00039 0.00042 -3.05114 D15 1.21466 0.00002 -0.00003 0.00048 0.00046 1.21512 D16 -0.96100 0.00000 -0.00041 0.00062 0.00021 -0.96079 D17 1.07045 0.00001 0.00028 0.00012 0.00040 1.07086 D18 -0.94651 0.00000 0.00022 0.00021 0.00044 -0.94607 D19 -3.12217 -0.00001 -0.00016 0.00035 0.00019 -3.12198 D20 0.96853 -0.00002 -0.00080 -0.00118 -0.00197 0.96656 D21 3.07268 0.00000 -0.00051 -0.00106 -0.00157 3.07111 D22 -1.14397 0.00001 -0.00064 -0.00103 -0.00167 -1.14565 D23 -3.14116 -0.00001 0.00013 -0.00029 -0.00015 -3.14131 D24 0.00171 0.00000 0.00029 -0.00019 0.00010 0.00182 D25 -0.00226 0.00000 -0.00016 0.00023 0.00007 -0.00219 D26 3.14060 0.00001 -0.00001 0.00033 0.00033 3.14093 D27 0.00263 -0.00000 -0.00029 -0.00003 -0.00033 0.00230 D28 3.13746 -0.00001 -0.00011 0.00007 -0.00005 3.13741 D29 -3.13685 -0.00001 -0.00006 -0.00044 -0.00051 -3.13736 D30 -0.00203 -0.00001 0.00012 -0.00034 -0.00022 -0.00225 D31 3.14103 0.00000 0.00024 -0.00012 0.00013 3.14116 D32 -0.00317 0.00001 -0.00005 0.00039 0.00034 -0.00283 D33 3.13451 0.00000 -0.00050 -0.00012 -0.00062 3.13389 D34 0.00887 0.00002 0.00019 0.00081 0.00100 0.00987 D35 -0.00836 -0.00001 -0.00065 -0.00023 -0.00087 -0.00924 D36 -3.13400 0.00002 0.00003 0.00071 0.00074 -3.13325 D37 -0.00343 -0.00000 -0.00009 0.00010 0.00001 -0.00342 D38 3.13939 0.00001 0.00006 0.00020 0.00026 3.13965 D39 -0.00460 0.00000 0.00006 0.00031 0.00038 -0.00422 D40 -3.13795 0.00001 -0.00016 0.00019 0.00003 -3.13792 D41 0.00616 0.00001 -0.00014 0.00015 0.00001 0.00618 D42 3.07990 0.00001 0.00193 0.00006 0.00194 3.08184 D43 3.14097 0.00001 0.00003 0.00025 0.00030 3.14127 D44 -0.06847 0.00001 0.00211 0.00016 0.00222 -0.06625 D45 -2.90379 -0.00001 0.00012 0.00044 0.00057 -2.90323 D46 1.17485 0.00001 -0.00004 0.00051 0.00048 1.17532 D47 -0.91974 0.00002 -0.00036 0.00076 0.00039 -0.91935 D48 -0.75205 -0.00003 0.00022 0.00036 0.00058 -0.75148 D49 -2.95660 -0.00001 0.00006 0.00042 0.00049 -2.95611 D50 1.23200 -0.00000 -0.00026 0.00067 0.00040 1.23240 D51 1.29039 -0.00002 0.00050 0.00017 0.00066 1.29105 D52 -0.91415 0.00001 0.00034 0.00023 0.00057 -0.91358 D53 -3.00874 0.00001 0.00002 0.00048 0.00049 -3.00825 D54 2.92954 -0.00000 0.00071 0.00018 0.00088 2.93042 D55 0.83159 0.00001 0.00093 0.00019 0.00111 0.83270 D56 -1.19264 0.00002 0.00094 0.00021 0.00115 -1.19149 D57 0.36818 -0.00000 -0.00118 -0.00081 -0.00200 0.36619 D58 2.50176 -0.00004 -0.00091 -0.00065 -0.00156 2.50020 D59 -1.62574 -0.00002 -0.00063 -0.00110 -0.00172 -1.62746 D60 -1.69431 0.00001 -0.00101 -0.00121 -0.00222 -1.69653 D61 0.43927 -0.00002 -0.00074 -0.00104 -0.00178 0.43749 D62 2.59496 -0.00000 -0.00046 -0.00149 -0.00195 2.59301 D63 2.39380 0.00000 -0.00069 -0.00140 -0.00209 2.39171 D64 -1.75581 -0.00003 -0.00042 -0.00123 -0.00165 -1.75746 D65 0.39988 -0.00001 -0.00014 -0.00168 -0.00182 0.39806 D66 2.25366 0.00002 0.00167 0.00097 0.00264 2.25630 D67 0.11938 -0.00000 0.00166 0.00102 0.00268 0.12206 D68 -1.94158 0.00002 0.00231 0.00118 0.00350 -1.93808 D69 -1.94351 0.00003 0.00155 0.00138 0.00293 -1.94058 D70 2.20539 0.00001 0.00154 0.00144 0.00297 2.20836 D71 0.14444 0.00003 0.00218 0.00160 0.00379 0.14823 D72 0.22070 0.00002 0.00150 0.00153 0.00303 0.22373 D73 -1.91359 0.00001 0.00149 0.00158 0.00307 -1.91051 D74 2.30865 0.00002 0.00214 0.00175 0.00389 2.31253 D75 -3.11536 -0.00003 0.00124 -0.00021 0.00103 -3.11434 D76 1.22211 0.00004 0.00132 -0.00034 0.00098 1.22310 D77 -0.92817 0.00001 0.00102 -0.00024 0.00078 -0.92739 D78 -1.09368 0.00002 0.00083 0.00031 0.00114 -1.09254 D79 3.12744 0.00002 0.00076 0.00003 0.00080 3.12824 D80 0.98897 -0.00000 0.00077 0.00028 0.00105 0.99002 D81 -2.22258 -0.00004 -0.00053 -0.00092 -0.00144 -2.22402 D82 1.00570 -0.00003 -0.00312 -0.00080 -0.00392 1.00178 D83 -0.10202 -0.00003 -0.00066 -0.00092 -0.00158 -0.10360 D84 3.12626 -0.00002 -0.00325 -0.00080 -0.00406 3.12220 D85 1.99352 -0.00001 -0.00085 -0.00092 -0.00177 1.99175 D86 -1.06139 -0.00000 -0.00345 -0.00080 -0.00425 -1.06564 D87 -0.59840 -0.00001 -0.00158 -0.00086 -0.00243 -0.60083 D88 -2.77129 0.00004 -0.00174 -0.00087 -0.00261 -2.77390 D89 1.42748 -0.00001 -0.00206 -0.00107 -0.00313 1.42435 D90 -0.02162 0.00005 -0.00057 0.00119 0.00061 -0.02101 D91 -2.23138 -0.00002 -0.00052 0.00065 0.00014 -2.23124 D92 2.19231 -0.00001 -0.00037 0.00033 -0.00005 2.19227 D93 -2.71224 0.00003 0.00211 0.00156 0.00367 -2.70857 D94 1.35876 0.00006 0.00240 0.00172 0.00412 1.36288 D95 -0.87950 0.00005 0.00202 0.00161 0.00363 -0.87587 D96 2.70653 -0.00009 -0.00262 -0.00106 -0.00369 2.70285 D97 -1.35870 -0.00015 -0.00253 -0.00201 -0.00454 -1.36324 D98 0.88112 -0.00005 -0.00204 -0.00135 -0.00338 0.87773 Item Value Threshold Converged? Maximum Force 0.000368 0.002500 YES RMS Force 0.000057 0.001667 YES Maximum Displacement 0.016349 0.010000 NO RMS Displacement 0.003472 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.359981 0.000000 3 C 7.856456 5.165633 0.000000 4 C 2.674386 2.127944 6.900619 0.000000 5 C 2.312830 3.527327 8.238765 1.412052 0.000000 6 C 2.212417 2.208118 6.008302 1.395597 2.374928 7 C 6.417488 4.218612 1.519323 5.704179 6.985753 8 C 4.368241 3.732634 3.774668 4.344095 5.365254 9 C 5.887084 4.436518 2.508047 5.539717 6.686230 10 C 4.291785 2.578611 3.644952 3.596071 4.819576 11 N 3.540926 4.302289 9.287202 2.420889 1.349995 12 N 1.339075 4.437064 8.637822 2.376690 1.348504 13 N 1.340387 3.522509 6.535378 2.456082 2.827117 14 N 4.034386 1.312734 6.463900 1.384092 2.567741 15 N 3.547737 1.384200 4.752879 2.202045 3.516720 16 O 4.288847 4.779227 4.613537 5.006069 5.809775 17 O 9.204095 8.108290 3.830078 9.262131 10.352656 18 O 8.863049 7.166178 3.410111 8.442199 9.569446 19 O 8.582648 6.414889 1.447989 7.977410 9.249150 20 O 5.650451 2.859511 2.487745 4.511699 5.860921 21 O 6.781240 5.850219 2.997452 6.816976 7.870632 22 P 8.305677 6.775798 2.660663 8.043818 9.193476 23 H 1.087692 5.394909 8.487497 3.761642 3.273255 24 H 5.418449 1.080314 4.657488 3.183405 4.562110 25 H 8.451571 5.511204 1.091349 7.360975 8.730779 26 H 8.024006 5.012931 1.096300 6.830776 8.181352 27 H 6.543638 4.819051 2.144683 6.131797 7.348139 28 H 3.973915 3.640495 4.485431 3.955981 4.864818 29 H 6.175732 4.334281 2.667707 5.535377 6.698843 30 H 4.280722 3.226573 4.116506 3.965371 5.063330 31 H 3.842248 5.288019 10.208024 3.324413 2.042022 32 H 4.360906 4.125544 9.242992 2.637429 2.053489 33 H 3.390972 4.641946 5.418439 4.469019 5.102357 34 H 9.898299 8.848772 4.558105 9.982488 11.049486 6 7 8 9 10 6 C 0.000000 7 C 4.671165 0.000000 8 C 3.091064 2.405126 0.000000 9 C 4.420874 1.530175 1.538296 0.000000 10 C 2.475785 2.233252 1.576781 2.386713 0.000000 11 N 3.639772 8.120522 6.622090 7.870657 6.005722 12 N 2.664918 7.269692 5.356406 6.813713 5.080898 13 N 1.344786 5.083433 3.094670 4.611913 2.977789 14 N 2.292324 5.487463 4.664301 5.556424 3.664150 15 N 1.377229 3.510768 2.529801 3.530421 1.446966 16 O 3.626669 3.208108 1.400631 2.451399 2.457608 17 O 8.058009 4.103090 4.994232 3.756984 5.893778 18 O 7.482813 3.938804 4.669781 3.256807 5.576680 19 O 6.952591 2.369441 4.268286 2.823108 4.569334 20 O 3.657034 1.426726 2.434481 2.305766 1.422956 21 O 5.614455 2.438979 2.532625 1.428813 3.642165 22 P 6.946196 2.988872 3.967184 2.525794 4.805632 23 H 3.204262 7.014520 4.852586 6.383081 5.000219 24 H 3.233288 3.987491 4.112592 4.455431 2.896331 25 H 6.533794 2.192092 4.587268 3.480249 4.161536 26 H 6.090722 2.176201 4.056810 2.784600 3.952273 27 H 4.988899 1.100238 2.735530 2.155953 2.547093 28 H 2.844131 3.268389 1.096378 2.180995 2.208163 29 H 4.605850 2.144380 2.141372 1.098332 2.877565 30 H 2.776975 2.659723 2.164679 3.034875 1.099570 31 H 4.416943 9.000608 7.370628 8.679649 6.851977 32 H 4.006117 8.189900 6.925857 8.048267 6.178478 33 H 3.092756 3.952168 1.900184 3.261332 2.649506 34 H 8.801926 4.944352 5.721859 4.469102 6.714588 11 12 13 14 15 11 N 0.000000 12 N 2.322060 0.000000 13 N 4.176067 2.414290 0.000000 14 N 3.089094 3.723110 3.593576 0.000000 15 N 4.622832 4.022059 2.441552 2.254299 0.000000 16 O 7.142090 5.493111 3.112748 5.590795 3.433540 17 O 11.582045 10.302087 7.975765 9.287479 7.215595 18 O 10.646812 9.738278 7.684657 8.269070 6.568308 19 O 10.370775 9.494962 7.262064 7.690961 5.817897 20 O 6.915449 6.320647 4.364026 4.152696 2.348253 21 O 9.100352 7.832934 5.554638 6.943831 4.864709 22 P 10.358698 9.287249 7.056396 7.952906 6.012838 23 H 4.377898 2.056558 2.062695 5.121221 4.470183 24 H 5.220837 5.514578 4.503401 2.132919 2.148295 25 H 9.736830 9.193243 7.129318 6.820820 5.227214 26 H 9.140068 8.690324 6.751094 6.264135 4.814139 27 H 8.541495 7.502352 5.208960 6.052625 3.956923 28 H 6.074694 4.856900 2.860614 4.364737 2.561236 29 H 7.783879 6.956804 4.974922 5.406401 3.682330 30 H 6.286870 5.172545 2.996992 4.192720 2.079636 31 H 1.008496 2.509527 4.725646 4.093873 5.512513 32 H 1.008038 3.240948 4.790783 2.821062 4.741314 33 H 6.449600 4.647478 2.306824 5.257022 3.263965 34 H 12.263177 10.987037 8.705050 10.005335 7.985118 16 17 18 19 20 16 O 0.000000 17 O 5.009714 0.000000 18 O 5.314445 2.615984 0.000000 19 O 4.821561 2.490760 2.634253 0.000000 20 O 3.468963 5.508162 5.029670 3.681921 0.000000 21 O 2.792793 2.504781 2.635569 2.557445 3.590497 22 P 4.394777 1.601431 1.478098 1.624756 4.299937 23 H 4.481508 9.434601 9.281386 9.077275 6.406702 24 H 5.272116 7.949004 6.906764 6.011256 2.616490 25 H 5.344801 4.471077 4.340916 2.040618 2.881954 26 H 5.117908 4.368875 3.226874 2.100019 2.750752 27 H 3.057757 3.998888 4.510876 2.602862 2.084103 28 H 2.070830 5.631030 4.901588 4.999647 3.095344 29 H 3.300657 4.184320 2.913452 3.101461 2.611350 30 H 2.415212 6.118937 6.240664 4.932473 2.071106 31 H 7.776926 12.348653 11.451225 11.248857 7.836003 32 H 7.599228 11.799855 10.729888 10.410608 6.908570 33 H 0.978684 5.978330 6.195781 5.748408 3.913109 34 H 5.760563 0.971576 2.612672 3.191045 6.325763 21 22 23 24 25 21 O 0.000000 22 P 1.629688 0.000000 23 H 7.094963 8.681383 0.000000 24 H 5.876956 6.564489 6.436511 0.000000 25 H 3.955261 3.547366 9.113120 4.884260 0.000000 26 H 3.429841 2.969824 8.725828 4.406651 1.784601 27 H 2.631750 3.286242 7.034096 4.683179 2.491110 28 H 3.129301 4.501481 4.491401 4.148561 5.369308 29 H 2.071014 2.707103 6.755548 4.260459 3.711066 30 H 4.041857 5.265132 4.873080 3.592979 4.462553 31 H 9.853851 11.166404 4.485914 6.223612 10.680622 32 H 9.350326 10.499794 5.275406 4.903846 9.636442 33 H 3.740160 5.347642 3.519947 5.309114 6.106732 34 H 3.189718 2.132924 10.102607 8.679597 5.217636 26 27 28 29 30 26 H 0.000000 27 H 3.071875 0.000000 28 H 4.532891 3.774774 0.000000 29 H 2.486772 3.049987 2.290838 0.000000 30 H 4.646432 2.502651 2.962798 3.763293 0.000000 31 H 10.078734 9.383219 6.786307 8.614043 7.077002 32 H 9.016898 8.685482 6.399000 7.876648 6.538320 33 H 5.868796 3.819672 2.230693 3.984477 2.497013 34 H 4.945054 4.933171 6.242968 4.736911 7.005582 31 32 33 34 31 H 0.000000 32 H 1.749214 0.000000 33 H 7.015186 6.994772 0.000000 34 H 13.016535 12.479714 6.712253 0.000000 Framework group C1[X(C10H12N5O6P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.886895 -2.016941 -0.243201 2 6 0 2.169656 1.979844 0.050458 3 6 0 -2.961222 1.823204 -0.526871 4 6 0 3.789277 0.612243 0.236590 5 6 0 4.991913 -0.101100 0.433310 6 6 0 2.706356 -0.146100 -0.210498 7 6 0 -1.807080 0.883846 -0.833308 8 6 0 -0.306273 -0.812427 -0.024070 9 6 0 -1.690906 -0.197706 0.242881 10 6 0 0.364720 0.363561 -0.832191 11 7 0 6.124693 0.494298 0.863189 12 7 0 5.010958 -1.425664 0.181057 13 7 0 2.685882 -1.465855 -0.467942 14 7 0 3.435255 1.940660 0.396862 15 7 0 1.663595 0.746590 -0.322362 16 8 0 -0.366584 -1.982372 -0.791767 17 8 0 -5.281460 -1.207375 -0.208144 18 8 0 -4.455750 0.018189 1.950459 19 8 0 -4.146996 0.993673 -0.476966 20 8 0 -0.512748 1.483478 -0.806939 21 8 0 -2.814298 -1.079787 0.205092 22 15 0 -4.199288 -0.283236 0.526330 23 1 0 3.961551 -3.086274 -0.427667 24 1 0 1.543421 2.860105 0.043406 25 1 0 -3.138489 2.557464 -1.314577 26 1 0 -2.815882 2.342838 0.427451 27 1 0 -1.988462 0.403075 -1.806182 28 1 0 0.231166 -0.977209 0.917233 29 1 0 -1.648350 0.296338 1.222903 30 1 0 0.482002 0.007465 -1.865871 31 1 0 6.955152 -0.062802 0.993738 32 1 0 6.137033 1.481600 1.066224 33 1 0 0.563491 -2.278287 -0.863988 34 1 0 -5.973323 -1.462961 0.424280 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7981402 0.1204414 0.1116627 358 basis functions, 688 primitive gaussians, 358 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2066.0377217112 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) SCF Done: E(RB+HF-LYP) = -1454.80373242 A.U. after 8 cycles Convg = 0.8227D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000141957 RMS 0.000027210 Step number 20 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.56D+00 RLast= 1.88D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00206 0.00213 0.00693 0.00744 0.00938 Eigenvalues --- 0.01685 0.01782 0.02100 0.02191 0.02232 Eigenvalues --- 0.02252 0.02372 0.02458 0.02567 0.02884 Eigenvalues --- 0.02931 0.03040 0.03383 0.03786 0.04544 Eigenvalues --- 0.04746 0.04990 0.05145 0.05283 0.05364 Eigenvalues --- 0.05445 0.05661 0.05896 0.05974 0.06302 Eigenvalues --- 0.06641 0.07337 0.08539 0.09993 0.11151 Eigenvalues --- 0.11570 0.13417 0.13963 0.14386 0.14912 Eigenvalues --- 0.15772 0.15903 0.15999 0.16000 0.16052 Eigenvalues --- 0.16474 0.17213 0.17897 0.18586 0.19634 Eigenvalues --- 0.19923 0.20747 0.22606 0.23733 0.23856 Eigenvalues --- 0.24962 0.24993 0.25215 0.26397 0.26478 Eigenvalues --- 0.27032 0.27372 0.32045 0.33584 0.33646 Eigenvalues --- 0.33793 0.34237 0.34362 0.34652 0.36606 Eigenvalues --- 0.38296 0.39623 0.40561 0.42936 0.43288 Eigenvalues --- 0.44129 0.44972 0.48084 0.49794 0.50615 Eigenvalues --- 0.50731 0.51167 0.51290 0.52829 0.52960 Eigenvalues --- 0.53483 0.54126 0.56646 0.57933 0.61049 Eigenvalues --- 0.63529 0.66331 0.74107 0.78135 0.90181 Eigenvalues --- 1.011241000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 1.48391 -0.37612 -0.25612 0.09649 0.14032 DIIS coeff's: -0.19843 0.06333 0.06704 -0.00322 -0.03462 DIIS coeff's: -0.00342 0.03950 -0.03438 0.00942 0.00962 DIIS coeff's: -0.00332 Cosine: 0.853 > 0.500 Length: 1.258 GDIIS step was calculated using 16 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.00365090 RMS(Int)= 0.00000456 Iteration 2 RMS(Cart)= 0.00000604 RMS(Int)= 0.00000222 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000222 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53049 -0.00001 -0.00001 -0.00004 -0.00005 2.53043 R2 2.53297 0.00001 -0.00005 0.00005 -0.00000 2.53296 R3 2.05544 -0.00001 0.00014 -0.00006 0.00008 2.05552 R4 2.48071 -0.00003 -0.00015 -0.00002 -0.00017 2.48054 R5 2.61576 0.00005 0.00025 0.00002 0.00026 2.61602 R6 2.04150 0.00000 0.00010 -0.00003 0.00007 2.04157 R7 2.87110 -0.00001 -0.00009 -0.00006 -0.00015 2.87095 R8 2.73630 0.00011 0.00007 0.00010 0.00017 2.73647 R9 2.06235 -0.00001 -0.00001 -0.00002 -0.00003 2.06232 R10 2.07171 -0.00001 0.00004 -0.00006 -0.00002 2.07168 R11 2.66839 -0.00003 0.00000 -0.00003 -0.00003 2.66837 R12 2.63730 -0.00002 -0.00006 0.00002 -0.00004 2.63726 R13 2.61555 0.00007 0.00014 0.00001 0.00016 2.61571 R14 2.55112 -0.00002 0.00013 -0.00008 0.00005 2.55117 R15 2.54830 0.00002 -0.00007 0.00003 -0.00004 2.54826 R16 2.54128 -0.00001 0.00008 -0.00001 0.00007 2.54134 R17 2.60259 -0.00004 0.00006 -0.00003 0.00003 2.60262 R18 2.89161 -0.00000 0.00000 -0.00000 -0.00000 2.89161 R19 2.69612 0.00003 -0.00014 0.00006 -0.00008 2.69604 R20 2.07915 -0.00001 0.00004 -0.00001 0.00003 2.07918 R21 2.90696 -0.00001 0.00016 0.00009 0.00025 2.90721 R22 2.97968 0.00002 0.00023 -0.00010 0.00013 2.97981 R23 2.64681 -0.00011 -0.00015 -0.00023 -0.00038 2.64643 R24 2.07185 0.00001 -0.00005 0.00008 0.00003 2.07188 R25 2.70006 0.00014 -0.00010 0.00011 0.00001 2.70008 R26 2.07555 -0.00001 -0.00002 0.00002 0.00000 2.07555 R27 2.73437 -0.00005 -0.00013 -0.00008 -0.00021 2.73416 R28 2.68900 -0.00001 0.00008 -0.00005 0.00003 2.68903 R29 2.07789 0.00000 0.00005 0.00000 0.00005 2.07794 R30 1.90578 0.00001 0.00015 -0.00004 0.00010 1.90589 R31 1.90492 0.00000 0.00016 -0.00005 0.00010 1.90502 R32 1.84944 0.00001 0.00001 0.00009 0.00009 1.84954 R33 3.02627 -0.00005 0.00001 -0.00002 -0.00001 3.02625 R34 1.83601 0.00007 0.00023 0.00000 0.00023 1.83624 R35 2.79320 0.00011 0.00013 0.00004 0.00017 2.79337 R36 3.07034 0.00001 -0.00064 -0.00004 -0.00068 3.06967 R37 3.07966 0.00004 0.00019 0.00001 0.00019 3.07986 A1 2.24430 0.00001 0.00005 0.00000 0.00006 2.24436 A2 2.01553 0.00000 -0.00001 0.00001 -0.00000 2.01553 A3 2.02335 -0.00001 -0.00004 -0.00001 -0.00005 2.02330 A4 1.97899 -0.00001 -0.00006 0.00009 0.00004 1.97902 A5 2.19556 0.00001 0.00025 -0.00007 0.00019 2.19575 A6 2.10863 0.00000 -0.00020 -0.00003 -0.00022 2.10841 A7 1.84921 0.00001 -0.00007 0.00001 -0.00005 1.84916 A8 1.97554 0.00001 0.00017 0.00001 0.00017 1.97572 A9 1.94757 -0.00001 -0.00005 0.00005 0.00001 1.94757 A10 1.85178 -0.00001 -0.00006 -0.00009 -0.00015 1.85162 A11 1.92848 -0.00001 0.00001 -0.00008 -0.00007 1.92841 A12 1.90809 0.00001 -0.00001 0.00008 0.00008 1.90817 A13 2.01640 0.00002 -0.00006 0.00013 0.00007 2.01647 A14 2.32756 -0.00001 0.00008 -0.00012 -0.00004 2.32752 A15 1.93922 -0.00001 -0.00002 -0.00000 -0.00002 1.93920 A16 2.13674 0.00002 -0.00008 0.00008 0.00001 2.13675 A17 2.07394 -0.00002 0.00003 -0.00003 0.00001 2.07395 A18 2.07250 -0.00001 0.00004 -0.00006 -0.00001 2.07249 A19 2.22234 0.00001 0.00007 -0.00016 -0.00009 2.22224 A20 1.83519 0.00001 0.00002 0.00005 0.00007 1.83526 A21 2.22564 -0.00002 -0.00009 0.00011 0.00003 2.22567 A22 1.93139 -0.00000 -0.00014 -0.00005 -0.00019 1.93120 A23 2.01039 -0.00001 0.00002 -0.00001 0.00001 2.01040 A24 1.89999 0.00001 0.00009 -0.00004 0.00005 1.90004 A25 1.78768 0.00000 0.00015 0.00001 0.00015 1.78784 A26 1.90239 -0.00000 -0.00015 0.00011 -0.00004 1.90236 A27 1.92789 0.00000 0.00002 -0.00001 0.00001 1.92790 A28 1.74563 -0.00000 -0.00002 0.00005 0.00003 1.74566 A29 1.97159 0.00001 0.00018 0.00020 0.00037 1.97197 A30 1.93082 0.00001 -0.00012 -0.00016 -0.00028 1.93054 A31 1.93948 -0.00001 0.00007 -0.00002 0.00005 1.93953 A32 1.92145 -0.00001 0.00000 -0.00034 -0.00034 1.92112 A33 1.94566 0.00000 -0.00011 0.00023 0.00013 1.94579 A34 1.80158 -0.00000 0.00011 0.00005 0.00016 1.80174 A35 1.93699 -0.00000 0.00006 -0.00005 0.00001 1.93699 A36 1.88868 0.00000 -0.00009 0.00007 -0.00003 1.88865 A37 2.04475 -0.00001 -0.00001 -0.00009 -0.00010 2.04465 A38 1.87519 0.00001 -0.00010 0.00013 0.00003 1.87522 A39 1.90896 0.00000 0.00002 -0.00008 -0.00005 1.90891 A40 1.98105 -0.00006 -0.00001 -0.00010 -0.00010 1.98094 A41 1.89175 0.00001 -0.00017 -0.00008 -0.00025 1.89150 A42 1.86049 0.00001 -0.00010 0.00002 -0.00008 1.86041 A43 1.91660 0.00004 0.00011 0.00003 0.00014 1.91673 A44 1.89780 0.00001 0.00037 -0.00001 0.00037 1.89817 A45 1.91488 -0.00000 -0.00022 0.00015 -0.00008 1.91481 A46 2.08123 -0.00001 -0.00001 -0.00001 -0.00003 2.08120 A47 2.10177 0.00001 -0.00001 0.00001 0.00000 2.10177 A48 2.10005 -0.00000 0.00001 -0.00001 -0.00000 2.10005 A49 2.07274 0.00000 -0.00001 -0.00003 -0.00004 2.07270 A50 1.93665 -0.00002 -0.00009 0.00009 0.00000 1.93665 A51 1.81799 -0.00000 0.00007 -0.00006 0.00002 1.81801 A52 1.85335 0.00001 -0.00002 -0.00008 -0.00010 1.85325 A53 2.29019 0.00010 0.00002 -0.00000 0.00002 2.29021 A54 2.13731 -0.00011 -0.00000 0.00004 0.00005 2.13736 A55 1.82563 -0.00005 -0.00004 -0.00049 -0.00053 1.82511 A56 1.91184 -0.00003 0.00002 -0.00016 -0.00014 1.91170 A57 2.09194 0.00004 0.00099 0.00051 0.00151 2.09345 A58 1.80115 -0.00002 -0.00028 -0.00016 -0.00044 1.80071 A59 1.94038 0.00001 0.00029 0.00007 0.00036 1.94074 A60 2.02898 -0.00003 -0.00036 0.00005 -0.00030 2.02868 A61 1.76406 -0.00000 -0.00057 0.00010 -0.00047 1.76359 A62 1.77402 0.00003 0.00048 -0.00020 0.00028 1.77430 A63 2.02670 0.00003 0.00083 -0.00023 0.00060 2.02731 A64 2.02311 -0.00001 -0.00047 0.00006 -0.00042 2.02270 A65 1.80808 -0.00001 0.00008 0.00024 0.00032 1.80840 D1 0.00125 0.00000 0.00002 -0.00014 -0.00012 0.00113 D2 -3.13883 -0.00000 -0.00008 -0.00001 -0.00009 -3.13891 D3 0.00243 0.00000 -0.00008 0.00006 -0.00001 0.00242 D4 -3.14069 0.00000 0.00003 -0.00007 -0.00004 -3.14073 D5 0.00707 0.00001 0.00021 0.00002 0.00023 0.00730 D6 -3.13761 0.00000 0.00002 -0.00006 -0.00004 -3.13764 D7 -0.00869 -0.00001 -0.00019 -0.00002 -0.00021 -0.00890 D8 -3.07632 0.00002 -0.00057 0.00077 0.00020 -3.07611 D9 3.13581 0.00000 -0.00000 0.00005 0.00004 3.13585 D10 0.06818 0.00002 -0.00039 0.00084 0.00045 0.06864 D11 -1.02897 0.00001 0.00025 0.00004 0.00029 -1.02867 D12 -3.04589 0.00001 0.00015 0.00007 0.00023 -3.04566 D13 1.06138 0.00001 0.00004 0.00012 0.00016 1.06155 D14 -3.05114 0.00001 0.00028 0.00014 0.00042 -3.05072 D15 1.21512 0.00001 0.00018 0.00017 0.00036 1.21548 D16 -0.96079 0.00001 0.00007 0.00022 0.00029 -0.96050 D17 1.07086 -0.00000 0.00020 -0.00002 0.00018 1.07104 D18 -0.94607 -0.00000 0.00010 0.00002 0.00012 -0.94595 D19 -3.12198 -0.00000 -0.00001 0.00007 0.00005 -3.12193 D20 0.96656 -0.00003 -0.00099 -0.00092 -0.00191 0.96465 D21 3.07111 -0.00002 -0.00086 -0.00095 -0.00182 3.06930 D22 -1.14565 -0.00002 -0.00090 -0.00095 -0.00185 -1.14749 D23 -3.14131 -0.00000 -0.00006 -0.00005 -0.00011 -3.14142 D24 0.00182 -0.00000 0.00007 -0.00004 0.00003 0.00185 D25 -0.00219 -0.00000 0.00004 0.00007 0.00011 -0.00208 D26 3.14093 -0.00000 0.00016 0.00009 0.00025 3.14119 D27 0.00230 0.00000 -0.00014 -0.00004 -0.00018 0.00212 D28 3.13741 0.00000 0.00012 0.00009 0.00022 3.13763 D29 -3.13736 0.00000 -0.00021 -0.00014 -0.00035 -3.13772 D30 -0.00225 0.00000 0.00005 -0.00000 0.00005 -0.00220 D31 3.14116 -0.00001 -0.00025 -0.00013 -0.00038 3.14077 D32 -0.00283 -0.00001 -0.00016 -0.00001 -0.00017 -0.00300 D33 3.13389 -0.00000 -0.00003 -0.00032 -0.00035 3.13354 D34 0.00987 0.00002 0.00059 0.00068 0.00127 0.01114 D35 -0.00924 -0.00000 -0.00016 -0.00033 -0.00049 -0.00973 D36 -3.13325 0.00002 0.00046 0.00066 0.00113 -3.13213 D37 -0.00342 -0.00000 -0.00002 0.00012 0.00010 -0.00332 D38 3.13965 0.00000 0.00011 0.00013 0.00024 3.13989 D39 -0.00422 -0.00000 0.00014 0.00003 0.00017 -0.00405 D40 -3.13792 -0.00001 -0.00019 -0.00013 -0.00032 -3.13824 D41 0.00618 0.00000 0.00007 0.00002 0.00009 0.00626 D42 3.08184 -0.00001 0.00040 -0.00069 -0.00028 3.08156 D43 3.14127 0.00000 0.00034 0.00015 0.00049 -3.14142 D44 -0.06625 -0.00001 0.00067 -0.00056 0.00012 -0.06613 D45 -2.90323 0.00000 0.00055 0.00044 0.00099 -2.90223 D46 1.17532 0.00002 0.00046 0.00055 0.00101 1.17633 D47 -0.91935 0.00001 0.00045 0.00063 0.00109 -0.91826 D48 -0.75148 -0.00001 0.00059 0.00041 0.00100 -0.75048 D49 -2.95611 0.00000 0.00050 0.00052 0.00101 -2.95510 D50 1.23240 0.00000 0.00049 0.00060 0.00109 1.23349 D51 1.29105 -0.00000 0.00062 0.00045 0.00107 1.29212 D52 -0.91358 0.00001 0.00052 0.00056 0.00108 -0.91250 D53 -3.00825 0.00000 0.00052 0.00064 0.00116 -3.00709 D54 2.93042 0.00000 0.00044 0.00025 0.00070 2.93112 D55 0.83270 0.00001 0.00051 0.00032 0.00083 0.83353 D56 -1.19149 0.00001 0.00060 0.00019 0.00079 -1.19070 D57 0.36619 0.00000 -0.00138 -0.00086 -0.00224 0.36395 D58 2.50020 -0.00001 -0.00123 -0.00094 -0.00217 2.49803 D59 -1.62746 -0.00000 -0.00129 -0.00100 -0.00229 -1.62975 D60 -1.69653 0.00001 -0.00153 -0.00094 -0.00248 -1.69900 D61 0.43749 -0.00000 -0.00138 -0.00103 -0.00241 0.43508 D62 2.59301 0.00000 -0.00144 -0.00109 -0.00253 2.59049 D63 2.39171 -0.00001 -0.00144 -0.00128 -0.00271 2.38900 D64 -1.75746 -0.00002 -0.00128 -0.00136 -0.00264 -1.76011 D65 0.39806 -0.00001 -0.00134 -0.00142 -0.00276 0.39530 D66 2.25630 0.00002 0.00173 0.00102 0.00275 2.25905 D67 0.12206 0.00001 0.00172 0.00111 0.00283 0.12489 D68 -1.93808 0.00000 0.00212 0.00097 0.00309 -1.93499 D69 -1.94058 0.00003 0.00196 0.00126 0.00322 -1.93736 D70 2.20836 0.00002 0.00195 0.00135 0.00330 2.21166 D71 0.14823 0.00001 0.00235 0.00121 0.00356 0.15179 D72 0.22373 0.00002 0.00187 0.00131 0.00318 0.22691 D73 -1.91051 0.00001 0.00187 0.00140 0.00326 -1.90725 D74 2.31253 0.00000 0.00227 0.00126 0.00352 2.31606 D75 -3.11434 -0.00001 0.00040 -0.00032 0.00007 -3.11426 D76 1.22310 -0.00001 0.00027 -0.00048 -0.00021 1.22288 D77 -0.92739 0.00001 0.00029 -0.00020 0.00009 -0.92729 D78 -1.09254 -0.00000 0.00022 0.00000 0.00021 -1.09232 D79 3.12824 0.00001 0.00003 0.00004 0.00006 3.12831 D80 0.99002 0.00000 0.00015 -0.00000 0.00015 0.99017 D81 -2.22402 -0.00003 -0.00156 -0.00110 -0.00267 -2.22669 D82 1.00178 -0.00001 -0.00199 -0.00020 -0.00219 0.99959 D83 -0.10360 -0.00003 -0.00171 -0.00126 -0.00297 -0.10657 D84 3.12220 -0.00001 -0.00214 -0.00035 -0.00249 3.11971 D85 1.99175 -0.00000 -0.00168 -0.00107 -0.00275 1.98899 D86 -1.06564 0.00002 -0.00212 -0.00016 -0.00228 -1.06792 D87 -0.60083 -0.00001 -0.00139 -0.00090 -0.00229 -0.60311 D88 -2.77390 0.00004 -0.00133 -0.00074 -0.00208 -2.77598 D89 1.42435 0.00001 -0.00172 -0.00084 -0.00257 1.42178 D90 -0.02101 0.00001 -0.00407 0.00034 -0.00373 -0.02474 D91 -2.23124 -0.00001 -0.00447 0.00052 -0.00395 -2.23519 D92 2.19227 -0.00000 -0.00452 0.00029 -0.00423 2.18803 D93 -2.70857 0.00003 0.00129 0.00140 0.00268 -2.70588 D94 1.36288 0.00004 0.00166 0.00139 0.00306 1.36594 D95 -0.87587 0.00005 0.00165 0.00128 0.00292 -0.87295 D96 2.70285 -0.00004 -0.00177 -0.00073 -0.00250 2.70035 D97 -1.36324 -0.00006 -0.00215 -0.00078 -0.00293 -1.36617 D98 0.87773 -0.00004 -0.00133 -0.00084 -0.00217 0.87557 Item Value Threshold Converged? Maximum Force 0.000142 0.002500 YES RMS Force 0.000027 0.001667 YES Maximum Displacement 0.016345 0.010000 NO RMS Displacement 0.003651 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.360017 0.000000 3 C 7.855625 5.167652 0.000000 4 C 2.674304 2.127954 6.901454 0.000000 5 C 2.312758 3.527308 8.239309 1.412038 0.000000 6 C 2.212445 2.208161 6.008282 1.395575 2.374950 7 C 6.416599 4.219649 1.519242 5.704307 6.985664 8 C 4.366312 3.733506 3.774592 4.343554 5.364356 9 C 5.885697 4.439623 2.507813 5.540964 6.686945 10 C 4.291815 2.578649 3.644650 3.596007 4.819532 11 N 3.540884 4.302234 9.288240 2.420905 1.350021 12 N 1.339046 4.437090 8.637629 2.376665 1.348484 13 N 1.340385 3.522610 6.534457 2.456038 2.827089 14 N 4.034395 1.312643 6.465726 1.384174 2.567780 15 N 3.547786 1.384338 4.753401 2.202098 3.516778 16 O 4.283623 4.778191 4.615165 5.002712 5.805638 17 O 9.200609 8.110345 3.829464 9.262235 10.352185 18 O 8.863001 7.175862 3.413310 8.448569 9.574762 19 O 8.581063 6.417085 1.448076 7.978089 9.249405 20 O 5.650477 2.859840 2.487648 4.511841 5.861043 21 O 6.778436 5.852958 2.997800 6.817560 7.870545 22 P 8.303833 6.780456 2.661579 8.046117 9.195060 23 H 1.087734 5.394986 8.486152 3.761603 3.273232 24 H 5.418490 1.080352 4.660290 3.183495 4.562179 25 H 8.451327 5.512371 1.091334 7.361602 8.731282 26 H 8.023383 5.016501 1.096287 6.832643 8.182813 27 H 6.542483 4.818351 2.144665 6.130721 7.346983 28 H 3.973138 3.641190 4.484016 3.955924 4.864682 29 H 6.175736 4.340461 2.666936 5.539198 6.701966 30 H 4.282569 3.226052 4.114750 3.965954 5.064241 31 H 3.842216 5.288019 10.208870 3.324464 2.042074 32 H 4.360906 4.125461 9.244467 2.637484 2.053561 33 H 3.384526 4.638870 5.419439 4.463597 5.096256 34 H 9.893212 8.852025 4.559202 9.982788 11.048801 6 7 8 9 10 6 C 0.000000 7 C 4.670789 0.000000 8 C 3.089936 2.405384 0.000000 9 C 4.420961 1.530173 1.538428 0.000000 10 C 2.475734 2.232844 1.576849 2.386894 0.000000 11 N 3.639808 8.120705 6.621510 7.872014 6.005678 12 N 2.664979 7.269172 5.354939 6.813293 5.080912 13 N 1.344820 5.082498 3.092621 4.610394 2.977842 14 N 2.292354 5.488228 4.664647 5.559088 3.664091 15 N 1.377246 3.510825 2.529680 3.531651 1.446855 16 O 3.623062 3.209960 1.400429 2.451649 2.457547 17 O 8.056516 4.101647 4.994152 3.756863 5.891904 18 O 7.486329 3.941260 4.671122 3.258482 5.579500 19 O 6.952226 2.369396 4.268315 2.822626 4.568872 20 O 3.657067 1.426684 2.434330 2.305874 1.422974 21 O 5.613652 2.438989 2.532664 1.428819 3.641593 22 P 6.946665 2.989215 3.967588 2.526197 4.805793 23 H 3.204313 7.013337 4.850327 6.380848 5.000276 24 H 3.233309 3.988962 4.113955 4.459404 2.896231 25 H 6.533921 2.192128 4.587473 3.480108 4.161353 26 H 6.091268 2.176124 4.056322 2.784405 3.952280 27 H 4.987798 1.100255 2.736348 2.155936 2.546218 28 H 2.843575 3.267625 1.096393 2.180917 2.207987 29 H 4.607901 2.144357 2.141506 1.098332 2.879047 30 H 2.778138 2.657878 2.164695 3.033498 1.099597 31 H 4.417018 9.000679 7.369838 8.680645 6.851982 32 H 4.006168 8.190349 6.925514 8.050150 6.178443 33 H 3.087455 3.953403 1.899676 3.261312 2.648955 34 H 8.800029 4.943544 5.720626 4.468466 6.712666 11 12 13 14 15 11 N 0.000000 12 N 2.322055 0.000000 13 N 4.176066 2.414295 0.000000 14 N 3.089111 3.723154 3.593626 0.000000 15 N 4.622901 4.022140 2.441614 2.254368 0.000000 16 O 7.138168 5.488251 3.107754 5.588686 3.431797 17 O 11.582611 10.299984 7.972207 9.289433 7.215220 18 O 10.653936 9.740655 7.684533 8.278696 6.573759 19 O 10.371670 9.494202 7.260443 7.692929 5.818323 20 O 6.915613 6.320740 4.364042 4.152913 2.348287 21 O 9.101097 7.831357 5.551788 6.946173 4.865250 22 P 10.361422 9.286963 7.054475 7.957356 6.014675 23 H 4.377901 2.056565 2.062693 5.121271 4.470249 24 H 5.220902 5.514654 4.503469 2.132970 2.148318 25 H 9.737614 9.193369 7.129003 6.821938 5.227527 26 H 9.142302 8.690668 6.750307 6.267512 4.815449 27 H 8.540355 7.501178 5.207859 6.051718 3.955944 28 H 6.074838 4.856455 2.859622 4.365199 2.561146 29 H 7.787963 6.958255 4.974707 5.412197 3.685770 30 H 6.287513 5.174005 2.998983 4.192540 2.079827 31 H 1.008552 2.509524 4.725662 4.093943 5.512624 32 H 1.008093 3.240993 4.790818 2.821064 4.741389 33 H 6.443586 4.641082 2.300397 5.252677 3.260750 34 H 12.263945 10.983881 8.700088 10.008386 7.985008 16 17 18 19 20 16 O 0.000000 17 O 5.009605 0.000000 18 O 5.314085 2.615806 0.000000 19 O 4.823283 2.489991 2.634511 0.000000 20 O 3.470059 5.506936 5.033281 3.681861 0.000000 21 O 2.792578 2.505143 2.635389 2.557565 3.590475 22 P 4.394967 1.601425 1.478186 1.624397 4.300683 23 H 4.475928 9.429767 9.279007 9.074929 6.406705 24 H 5.272022 7.952230 6.918599 6.014395 2.616731 25 H 5.347087 4.469205 4.343641 2.040567 2.882143 26 H 5.118656 4.369902 3.232071 2.100039 2.750617 27 H 3.060925 3.995737 4.511789 2.602916 2.084085 28 H 2.070755 5.632484 4.903153 4.998894 3.093628 29 H 3.300264 4.184808 2.915893 3.100020 2.612034 30 H 2.415472 6.113502 6.240705 4.930066 2.071087 31 H 7.772662 12.348772 11.457487 11.249458 7.836197 32 H 7.595759 11.801336 10.738586 10.412091 6.908768 33 H 0.978733 5.978486 6.195514 5.749778 3.913417 34 H 5.758082 0.971698 2.612278 3.191783 6.325281 21 22 23 24 25 21 O 0.000000 22 P 1.629791 0.000000 23 H 7.090959 8.678047 0.000000 24 H 5.880822 6.570583 6.436582 0.000000 25 H 3.955366 3.547623 9.112607 4.885725 0.000000 26 H 3.430546 2.971883 8.724458 4.411557 1.784628 27 H 2.631278 3.285492 7.032945 4.682545 2.491131 28 H 3.130235 4.502332 4.490458 4.149413 5.368064 29 H 2.070984 2.707611 6.754316 4.267790 3.710517 30 H 4.038941 5.262538 4.875161 3.591716 4.461051 31 H 9.854125 11.168581 4.485909 6.223730 10.681353 32 H 9.351819 10.503517 5.275454 4.903901 9.637502 33 H 3.740101 5.347865 3.513902 5.306946 6.108447 34 H 3.188501 2.132907 10.095469 8.684701 5.217925 26 27 28 29 30 26 H 0.000000 27 H 3.071850 0.000000 28 H 4.530677 3.775044 0.000000 29 H 2.486021 3.049911 2.290215 0.000000 30 H 4.645295 2.499790 2.963592 3.763405 0.000000 31 H 10.080658 9.382091 6.786321 8.617602 7.077896 32 H 9.019753 8.684459 6.399067 7.881452 6.538793 33 H 5.868763 3.822416 2.230174 3.983808 2.498248 34 H 4.948092 4.930413 6.243237 4.737306 6.999903 31 32 33 34 31 H 0.000000 32 H 1.749309 0.000000 33 H 7.008987 6.989057 0.000000 34 H 13.016561 12.481899 6.710031 0.000000 Framework group C1[X(C10H12N5O6P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.884249 -2.018055 -0.243579 2 6 0 2.172492 1.981073 0.050717 3 6 0 -2.961099 1.825789 -0.520914 4 6 0 3.790373 0.611257 0.235798 5 6 0 4.992347 -0.103506 0.431307 6 6 0 2.705962 -0.145780 -0.209824 7 6 0 -1.806811 0.887376 -0.829291 8 6 0 -0.305857 -0.810255 -0.022410 9 6 0 -1.691327 -0.196938 0.244187 10 6 0 0.364511 0.366843 -0.829565 11 7 0 6.126417 0.490636 0.859602 12 7 0 5.009488 -1.428132 0.179351 13 7 0 2.683646 -1.465576 -0.467080 14 7 0 3.438265 1.940283 0.395951 15 7 0 1.664235 0.748229 -0.320989 16 8 0 -0.364157 -1.979866 -0.790401 17 8 0 -5.280444 -1.206299 -0.217814 18 8 0 -4.460724 0.008633 1.948853 19 8 0 -4.146816 0.995883 -0.473428 20 8 0 -0.512569 1.487002 -0.800768 21 8 0 -2.814078 -1.079675 0.202595 22 15 0 -4.200452 -0.285293 0.523756 23 1 0 3.957371 -3.087550 -0.427972 24 1 0 1.547264 2.862098 0.043908 25 1 0 -3.138434 2.561945 -1.306814 26 1 0 -2.816175 2.343004 0.434770 27 1 0 -1.987704 0.409070 -1.803488 28 1 0 0.231207 -0.974496 0.919218 29 1 0 -1.650472 0.294567 1.225558 30 1 0 0.479686 0.012512 -1.864117 31 1 0 6.956285 -0.067565 0.989629 32 1 0 6.139960 1.477837 1.063328 33 1 0 0.566536 -2.274200 -0.861794 34 1 0 -5.971840 -1.468151 0.412743 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7986032 0.1204339 0.1116267 358 basis functions, 688 primitive gaussians, 358 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2066.0238498451 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) SCF Done: E(RB+HF-LYP) = -1454.80373335 A.U. after 8 cycles Convg = 0.7579D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000147718 RMS 0.000019914 Step number 21 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.13D+00 RLast= 1.81D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00173 0.00220 0.00633 0.00731 0.00939 Eigenvalues --- 0.01531 0.01805 0.02031 0.02103 0.02193 Eigenvalues --- 0.02233 0.02341 0.02378 0.02570 0.02860 Eigenvalues --- 0.02942 0.03046 0.03401 0.03771 0.04553 Eigenvalues --- 0.04747 0.05004 0.05151 0.05280 0.05379 Eigenvalues --- 0.05476 0.05657 0.05908 0.05947 0.06297 Eigenvalues --- 0.06604 0.07336 0.08589 0.10087 0.11146 Eigenvalues --- 0.11569 0.13488 0.13974 0.14483 0.14616 Eigenvalues --- 0.15754 0.15976 0.15997 0.16000 0.16088 Eigenvalues --- 0.16688 0.17412 0.18061 0.18555 0.19567 Eigenvalues --- 0.19912 0.20783 0.22484 0.23710 0.23806 Eigenvalues --- 0.24938 0.24974 0.25192 0.26088 0.26458 Eigenvalues --- 0.26977 0.27131 0.30541 0.33603 0.33622 Eigenvalues --- 0.33796 0.34230 0.34358 0.34650 0.36667 Eigenvalues --- 0.38411 0.39954 0.40922 0.43032 0.43297 Eigenvalues --- 0.44132 0.45143 0.48432 0.49024 0.50069 Eigenvalues --- 0.50806 0.51001 0.51237 0.52369 0.53154 Eigenvalues --- 0.53907 0.55684 0.56635 0.57742 0.61048 Eigenvalues --- 0.63657 0.67182 0.75883 0.82087 0.90084 Eigenvalues --- 1.018061000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.82207 -0.76213 -0.25103 0.14645 0.08266 DIIS coeff's: 0.01058 -0.07367 -0.00120 0.01412 0.02764 DIIS coeff's: 0.01574 -0.02626 -0.01768 0.01681 -0.00115 DIIS coeff's: -0.00559 0.00264 Cosine: 0.570 > 0.500 Length: 2.174 GDIIS step was calculated using 17 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.00324087 RMS(Int)= 0.00000500 Iteration 2 RMS(Cart)= 0.00000441 RMS(Int)= 0.00000425 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000425 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53043 -0.00001 -0.00006 -0.00002 -0.00008 2.53035 R2 2.53296 0.00002 0.00001 0.00003 0.00004 2.53300 R3 2.05552 -0.00004 -0.00003 -0.00001 -0.00004 2.05548 R4 2.48054 0.00002 -0.00010 0.00004 -0.00006 2.48047 R5 2.61602 -0.00002 0.00012 -0.00003 0.00009 2.61611 R6 2.04157 -0.00002 0.00000 -0.00000 0.00000 2.04157 R7 2.87095 -0.00000 -0.00007 -0.00006 -0.00014 2.87081 R8 2.73647 0.00004 0.00022 -0.00000 0.00022 2.73668 R9 2.06232 -0.00000 -0.00003 0.00000 -0.00002 2.06230 R10 2.07168 -0.00001 -0.00005 0.00000 -0.00004 2.07164 R11 2.66837 -0.00003 -0.00008 -0.00001 -0.00009 2.66827 R12 2.63726 -0.00001 -0.00003 -0.00001 -0.00004 2.63721 R13 2.61571 0.00001 0.00010 0.00000 0.00010 2.61581 R14 2.55117 -0.00005 -0.00005 -0.00003 -0.00007 2.55110 R15 2.54826 0.00004 0.00002 0.00007 0.00009 2.54836 R16 2.54134 -0.00001 0.00002 0.00000 0.00002 2.54136 R17 2.60262 -0.00003 -0.00001 -0.00001 -0.00002 2.60260 R18 2.89161 0.00001 0.00006 -0.00012 -0.00006 2.89155 R19 2.69604 0.00004 0.00007 0.00005 0.00011 2.69616 R20 2.07918 -0.00001 -0.00001 -0.00000 -0.00001 2.07917 R21 2.90721 0.00000 0.00009 0.00012 0.00021 2.90742 R22 2.97981 0.00001 0.00014 -0.00003 0.00011 2.97992 R23 2.64643 -0.00001 -0.00024 -0.00001 -0.00025 2.64618 R24 2.07188 0.00002 0.00007 0.00002 0.00009 2.07197 R25 2.70008 0.00010 0.00016 0.00007 0.00023 2.70031 R26 2.07555 -0.00001 -0.00002 -0.00002 -0.00004 2.07551 R27 2.73416 0.00002 -0.00011 0.00008 -0.00003 2.73413 R28 2.68903 -0.00002 0.00003 -0.00012 -0.00009 2.68894 R29 2.07794 -0.00000 -0.00001 0.00004 0.00004 2.07797 R30 1.90589 -0.00004 0.00001 -0.00002 -0.00001 1.90588 R31 1.90502 -0.00005 0.00000 -0.00002 -0.00002 1.90500 R32 1.84954 0.00005 0.00018 0.00006 0.00024 1.84978 R33 3.02625 0.00001 0.00000 0.00001 0.00001 3.02627 R34 1.83624 -0.00004 0.00012 -0.00005 0.00007 1.83631 R35 2.79337 -0.00000 0.00015 -0.00005 0.00010 2.79347 R36 3.06967 0.00015 -0.00015 0.00007 -0.00008 3.06958 R37 3.07986 0.00002 0.00011 -0.00001 0.00010 3.07996 A1 2.24436 -0.00001 -0.00001 -0.00003 -0.00004 2.24432 A2 2.01553 0.00002 0.00009 0.00001 0.00010 2.01563 A3 2.02330 -0.00000 -0.00007 0.00002 -0.00005 2.02324 A4 1.97902 -0.00001 0.00006 -0.00005 0.00000 1.97903 A5 2.19575 -0.00001 0.00002 0.00002 0.00004 2.19579 A6 2.10841 0.00001 -0.00007 0.00003 -0.00004 2.10836 A7 1.84916 0.00002 -0.00009 0.00023 0.00014 1.84930 A8 1.97572 0.00000 0.00010 -0.00005 0.00005 1.97576 A9 1.94757 -0.00001 0.00005 -0.00002 0.00003 1.94760 A10 1.85162 -0.00001 -0.00015 -0.00004 -0.00018 1.85144 A11 1.92841 -0.00001 -0.00005 -0.00010 -0.00016 1.92825 A12 1.90817 0.00001 0.00013 -0.00002 0.00011 1.90827 A13 2.01647 0.00002 0.00016 -0.00001 0.00015 2.01662 A14 2.32752 -0.00002 -0.00014 0.00002 -0.00011 2.32741 A15 1.93920 -0.00001 -0.00002 -0.00001 -0.00004 1.93916 A16 2.13675 0.00002 0.00008 0.00000 0.00008 2.13683 A17 2.07395 -0.00001 -0.00005 -0.00000 -0.00006 2.07389 A18 2.07249 -0.00000 -0.00003 0.00000 -0.00003 2.07246 A19 2.22224 -0.00001 -0.00019 0.00002 -0.00016 2.22208 A20 1.83526 0.00001 0.00006 -0.00001 0.00005 1.83531 A21 2.22567 0.00001 0.00012 -0.00002 0.00011 2.22578 A22 1.93120 0.00001 -0.00008 -0.00001 -0.00009 1.93110 A23 2.01040 -0.00000 -0.00002 -0.00001 -0.00003 2.01037 A24 1.90004 -0.00000 0.00008 -0.00003 0.00005 1.90009 A25 1.78784 -0.00001 0.00005 0.00010 0.00016 1.78799 A26 1.90236 0.00000 0.00003 -0.00004 -0.00000 1.90235 A27 1.92790 0.00000 -0.00008 -0.00000 -0.00008 1.92782 A28 1.74566 -0.00000 -0.00006 0.00005 0.00000 1.74566 A29 1.97197 0.00001 0.00039 0.00004 0.00042 1.97239 A30 1.93054 -0.00000 -0.00024 -0.00020 -0.00045 1.93009 A31 1.93953 0.00001 0.00006 0.00024 0.00030 1.93983 A32 1.92112 -0.00001 -0.00038 -0.00004 -0.00042 1.92069 A33 1.94579 -0.00000 0.00018 -0.00007 0.00011 1.94591 A34 1.80174 -0.00000 0.00022 -0.00005 0.00019 1.80193 A35 1.93699 -0.00000 -0.00005 -0.00019 -0.00024 1.93676 A36 1.88865 0.00001 0.00007 0.00007 0.00014 1.88879 A37 2.04465 -0.00000 -0.00013 0.00002 -0.00012 2.04453 A38 1.87522 0.00001 0.00010 0.00010 0.00020 1.87542 A39 1.90891 -0.00000 -0.00018 0.00005 -0.00012 1.90879 A40 1.98094 -0.00002 -0.00014 0.00007 -0.00008 1.98087 A41 1.89150 0.00001 -0.00011 -0.00001 -0.00011 1.89139 A42 1.86041 0.00000 -0.00008 0.00006 -0.00001 1.86040 A43 1.91673 0.00001 0.00014 -0.00003 0.00010 1.91684 A44 1.89817 -0.00000 0.00007 0.00006 0.00013 1.89831 A45 1.91481 -0.00000 0.00011 -0.00015 -0.00004 1.91477 A46 2.08120 -0.00001 -0.00006 -0.00000 -0.00007 2.08114 A47 2.10177 0.00001 0.00006 -0.00001 0.00005 2.10182 A48 2.10005 -0.00000 -0.00002 -0.00000 -0.00003 2.10002 A49 2.07270 0.00000 -0.00001 0.00002 0.00001 2.07271 A50 1.93665 0.00002 0.00009 0.00001 0.00010 1.93675 A51 1.81801 -0.00000 -0.00001 0.00003 0.00001 1.81802 A52 1.85325 0.00001 -0.00008 0.00004 -0.00003 1.85322 A53 2.29021 0.00003 0.00012 -0.00010 0.00002 2.29023 A54 2.13736 -0.00004 -0.00011 0.00000 -0.00010 2.13725 A55 1.82511 0.00002 -0.00020 0.00015 -0.00004 1.82507 A56 1.91170 -0.00002 -0.00037 -0.00000 -0.00038 1.91133 A57 2.09345 -0.00000 0.00091 0.00027 0.00119 2.09464 A58 1.80071 -0.00001 -0.00030 -0.00002 -0.00032 1.80040 A59 1.94074 0.00001 0.00010 0.00015 0.00025 1.94099 A60 2.02868 -0.00003 -0.00036 -0.00010 -0.00046 2.02822 A61 1.76359 0.00002 0.00003 -0.00008 -0.00005 1.76353 A62 1.77430 0.00002 0.00007 0.00008 0.00015 1.77445 A63 2.02731 -0.00001 0.00032 -0.00017 0.00015 2.02745 A64 2.02270 0.00002 -0.00024 0.00023 -0.00002 2.02268 A65 1.80840 -0.00001 0.00023 0.00004 0.00029 1.80868 D1 0.00113 0.00000 -0.00006 0.00000 -0.00005 0.00108 D2 -3.13891 -0.00000 -0.00015 -0.00000 -0.00016 -3.13907 D3 0.00242 -0.00000 -0.00006 -0.00002 -0.00008 0.00234 D4 -3.14073 0.00000 0.00004 -0.00001 0.00003 -3.14070 D5 0.00730 0.00000 0.00017 0.00010 0.00027 0.00757 D6 -3.13764 -0.00000 -0.00014 -0.00001 -0.00014 -3.13778 D7 -0.00890 -0.00000 -0.00022 -0.00014 -0.00037 -0.00927 D8 -3.07611 0.00002 0.00068 0.00074 0.00145 -3.07467 D9 3.13585 0.00000 0.00007 -0.00004 0.00003 3.13588 D10 0.06864 0.00002 0.00098 0.00085 0.00184 0.07048 D11 -1.02867 -0.00001 0.00015 0.00017 0.00031 -1.02836 D12 -3.04566 -0.00000 0.00014 0.00005 0.00019 -3.04547 D13 1.06155 0.00000 0.00019 0.00009 0.00028 1.06183 D14 -3.05072 -0.00001 0.00033 0.00010 0.00042 -3.05029 D15 1.21548 0.00000 0.00033 -0.00002 0.00030 1.21578 D16 -0.96050 0.00000 0.00038 0.00002 0.00039 -0.96011 D17 1.07104 -0.00001 0.00005 0.00018 0.00023 1.07127 D18 -0.94595 -0.00000 0.00004 0.00006 0.00010 -0.94585 D19 -3.12193 0.00000 0.00009 0.00010 0.00020 -3.12173 D20 0.96465 -0.00003 -0.00131 -0.00084 -0.00214 0.96251 D21 3.06930 -0.00003 -0.00132 -0.00080 -0.00211 3.06719 D22 -1.14749 -0.00003 -0.00128 -0.00090 -0.00218 -1.14967 D23 -3.14142 -0.00000 -0.00019 -0.00002 -0.00021 3.14155 D24 0.00185 -0.00000 -0.00011 0.00010 -0.00001 0.00184 D25 -0.00208 -0.00000 0.00012 -0.00009 0.00003 -0.00206 D26 3.14119 -0.00000 0.00019 0.00003 0.00023 3.14141 D27 0.00212 0.00000 -0.00001 -0.00013 -0.00014 0.00198 D28 3.13763 0.00000 0.00016 -0.00011 0.00005 3.13768 D29 -3.13772 0.00000 -0.00025 -0.00008 -0.00032 -3.13804 D30 -0.00220 0.00000 -0.00008 -0.00006 -0.00014 -0.00234 D31 3.14077 -0.00000 -0.00035 0.00004 -0.00031 3.14047 D32 -0.00300 -0.00000 -0.00005 -0.00002 -0.00008 -0.00308 D33 3.13354 -0.00001 -0.00023 -0.00048 -0.00071 3.13283 D34 0.01114 0.00002 0.00106 0.00061 0.00167 0.01281 D35 -0.00973 -0.00001 -0.00030 -0.00061 -0.00091 -0.01064 D36 -3.13213 0.00002 0.00099 0.00049 0.00147 -3.13065 D37 -0.00332 -0.00000 0.00015 -0.00005 0.00010 -0.00322 D38 3.13989 0.00000 0.00022 0.00007 0.00029 3.14018 D39 -0.00405 0.00000 0.00009 0.00008 0.00017 -0.00387 D40 -3.13824 -0.00000 -0.00012 0.00006 -0.00005 -3.13830 D41 0.00626 0.00000 0.00017 0.00012 0.00028 0.00655 D42 3.08156 -0.00002 -0.00067 -0.00068 -0.00133 3.08023 D43 -3.14142 0.00000 0.00035 0.00013 0.00047 -3.14095 D44 -0.06613 -0.00002 -0.00049 -0.00067 -0.00114 -0.06726 D45 -2.90223 0.00000 0.00078 0.00015 0.00093 -2.90130 D46 1.17633 0.00001 0.00083 0.00026 0.00109 1.17742 D47 -0.91826 0.00001 0.00102 0.00027 0.00130 -0.91697 D48 -0.75048 -0.00001 0.00076 0.00020 0.00095 -0.74953 D49 -2.95510 0.00000 0.00080 0.00031 0.00111 -2.95399 D50 1.23349 0.00000 0.00100 0.00032 0.00131 1.23481 D51 1.29212 -0.00001 0.00071 0.00023 0.00093 1.29306 D52 -0.91250 0.00000 0.00075 0.00034 0.00109 -0.91141 D53 -3.00709 0.00000 0.00095 0.00035 0.00129 -3.00580 D54 2.93112 0.00001 0.00035 0.00006 0.00042 2.93154 D55 0.83353 0.00000 0.00042 0.00001 0.00044 0.83397 D56 -1.19070 0.00000 0.00038 0.00001 0.00040 -1.19031 D57 0.36395 0.00001 -0.00154 -0.00025 -0.00179 0.36215 D58 2.49803 0.00001 -0.00151 -0.00052 -0.00202 2.49600 D59 -1.62975 0.00000 -0.00176 -0.00035 -0.00211 -1.63186 D60 -1.69900 -0.00000 -0.00174 -0.00058 -0.00232 -1.70132 D61 0.43508 -0.00001 -0.00171 -0.00084 -0.00255 0.43253 D62 2.59049 -0.00001 -0.00196 -0.00067 -0.00264 2.58785 D63 2.38900 -0.00000 -0.00209 -0.00035 -0.00244 2.38656 D64 -1.76011 -0.00001 -0.00206 -0.00061 -0.00267 -1.76278 D65 0.39530 -0.00001 -0.00231 -0.00044 -0.00276 0.39254 D66 2.25905 0.00000 0.00192 0.00025 0.00217 2.26123 D67 0.12489 -0.00000 0.00192 0.00026 0.00217 0.12706 D68 -1.93499 -0.00001 0.00188 0.00040 0.00228 -1.93270 D69 -1.93736 0.00002 0.00236 0.00042 0.00279 -1.93457 D70 2.21166 0.00001 0.00236 0.00043 0.00279 2.21445 D71 0.15179 0.00000 0.00233 0.00057 0.00290 0.15469 D72 0.22691 0.00001 0.00237 0.00047 0.00284 0.22975 D73 -1.90725 0.00001 0.00236 0.00048 0.00284 -1.90441 D74 2.31606 0.00000 0.00233 0.00062 0.00295 2.31901 D75 -3.11426 -0.00000 -0.00053 0.00018 -0.00034 -3.11460 D76 1.22288 -0.00001 -0.00072 -0.00005 -0.00077 1.22211 D77 -0.92729 -0.00000 -0.00040 -0.00012 -0.00052 -0.92781 D78 -1.09232 -0.00001 -0.00001 -0.00026 -0.00027 -1.09260 D79 3.12831 -0.00001 -0.00018 -0.00006 -0.00025 3.12806 D80 0.99017 -0.00001 -0.00007 -0.00026 -0.00033 0.98984 D81 -2.22669 -0.00002 -0.00184 -0.00108 -0.00293 -2.22961 D82 0.99959 0.00000 -0.00079 -0.00007 -0.00087 0.99872 D83 -0.10657 -0.00001 -0.00198 -0.00108 -0.00305 -0.10962 D84 3.11971 0.00001 -0.00093 -0.00007 -0.00099 3.11872 D85 1.98899 -0.00001 -0.00171 -0.00124 -0.00295 1.98604 D86 -1.06792 0.00001 -0.00066 -0.00023 -0.00089 -1.06881 D87 -0.60311 0.00000 -0.00149 -0.00012 -0.00162 -0.60473 D88 -2.77598 0.00001 -0.00134 -0.00018 -0.00152 -2.77750 D89 1.42178 0.00001 -0.00159 -0.00013 -0.00172 1.42006 D90 -0.02474 -0.00001 0.00065 -0.00000 0.00065 -0.02408 D91 -2.23519 0.00001 0.00045 0.00034 0.00079 -2.23440 D92 2.18803 0.00001 0.00017 0.00030 0.00046 2.18849 D93 -2.70588 0.00002 0.00169 0.00089 0.00258 -2.70330 D94 1.36594 0.00004 0.00193 0.00118 0.00311 1.36905 D95 -0.87295 0.00004 0.00184 0.00096 0.00280 -0.87015 D96 2.70035 -0.00000 -0.00115 -0.00035 -0.00150 2.69885 D97 -1.36617 -0.00001 -0.00171 -0.00027 -0.00198 -1.36815 D98 0.87557 -0.00002 -0.00127 -0.00030 -0.00157 0.87400 Item Value Threshold Converged? Maximum Force 0.000148 0.002500 YES RMS Force 0.000020 0.001667 YES Maximum Displacement 0.015323 0.010000 NO RMS Displacement 0.003241 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.360090 0.000000 3 C 7.855178 5.169356 0.000000 4 C 2.674250 2.127981 6.902352 0.000000 5 C 2.312771 3.527266 8.240022 1.411990 0.000000 6 C 2.212550 2.208164 6.008348 1.395554 2.375003 7 C 6.416083 4.220644 1.519170 5.704637 6.985841 8 C 4.365229 3.734465 3.774563 4.343653 5.364285 9 C 5.885091 4.442421 2.507651 5.542578 6.688275 10 C 4.291849 2.578690 3.644401 3.595937 4.819470 11 N 3.540838 4.302164 9.289400 2.420884 1.349983 12 N 1.339004 4.437113 8.637729 2.376624 1.348533 13 N 1.340407 3.522657 6.533823 2.455931 2.827052 14 N 4.034409 1.312610 6.467443 1.384228 2.567723 15 N 3.547895 1.384387 4.753809 2.202118 3.516803 16 O 4.279507 4.777580 4.616825 5.000224 5.802550 17 O 9.198372 8.112414 3.829370 9.262977 10.352620 18 O 8.863800 7.184203 3.416073 8.454743 9.580371 19 O 8.580403 6.419127 1.448190 7.979173 9.250263 20 O 5.650486 2.860145 2.487617 4.511960 5.861119 21 O 6.776805 5.855542 2.998100 6.818758 7.871400 22 P 8.302911 6.784573 2.662547 8.048661 9.197215 23 H 1.087713 5.395018 8.485196 3.761529 3.273272 24 H 5.418566 1.080354 4.662669 3.183535 4.562139 25 H 8.451103 5.513260 1.091323 7.362060 8.731616 26 H 8.023208 5.019457 1.096264 6.834510 8.184462 27 H 6.541624 4.817855 2.144632 6.129872 7.346041 28 H 3.973580 3.641985 4.482664 3.956839 4.865825 29 H 6.176659 4.346218 2.666310 5.543489 6.705876 30 H 4.283463 3.225294 4.113547 3.965703 5.064156 31 H 3.842078 5.287929 10.209798 3.324394 2.041997 32 H 4.360893 4.125451 9.246026 2.637557 2.053546 33 H 3.379399 4.636692 5.420635 4.459467 5.091578 34 H 9.891452 8.855353 4.559273 9.984694 11.050402 6 7 8 9 10 6 C 0.000000 7 C 4.670605 0.000000 8 C 3.089367 2.405626 0.000000 9 C 4.421366 1.530143 1.538539 0.000000 10 C 2.475643 2.232574 1.576906 2.387027 0.000000 11 N 3.639830 8.121117 6.621745 7.873972 6.005582 12 N 2.665060 7.268967 5.354341 6.813628 5.080882 13 N 1.344832 5.081867 3.091267 4.609458 2.977865 14 N 2.292351 5.489109 4.665429 5.561844 3.664058 15 N 1.377235 3.510975 2.529654 3.532682 1.446841 16 O 3.620300 3.211790 1.400297 2.451979 2.457738 17 O 8.055726 4.100699 4.994222 3.756903 5.890606 18 O 7.489720 3.943303 4.672263 3.259917 5.581857 19 O 6.952334 2.369553 4.268643 2.822469 4.568767 20 O 3.657025 1.426744 2.434241 2.306043 1.422925 21 O 5.613424 2.438864 2.532773 1.428941 3.641122 22 P 6.947407 2.989534 3.967929 2.526554 4.805975 23 H 3.204356 7.012473 4.848840 6.379432 5.000242 24 H 3.233303 3.990404 4.115259 4.462838 2.896293 25 H 6.533923 2.192088 4.587605 3.479964 4.161139 26 H 6.091829 2.176064 4.055966 2.784344 3.952216 27 H 4.986952 1.100248 2.737097 2.155902 2.545639 28 H 2.843805 3.266877 1.096440 2.180726 2.207762 29 H 4.610308 2.144418 2.141737 1.098313 2.880478 30 H 2.778496 2.656638 2.164748 3.032506 1.099617 31 H 4.416992 9.000914 7.369792 8.682210 6.851847 32 H 4.006238 8.191036 6.925916 8.052519 6.178429 33 H 3.083405 3.954766 1.899622 3.261649 2.648811 34 H 8.800013 4.942868 5.720925 4.468741 6.711873 11 12 13 14 15 11 N 0.000000 12 N 2.322047 0.000000 13 N 4.175989 2.414253 0.000000 14 N 3.089052 3.723150 3.593601 0.000000 15 N 4.622899 4.022206 2.441680 2.254384 0.000000 16 O 7.135246 5.484476 3.103810 5.587259 3.430580 17 O 11.584010 10.299022 7.969730 9.291690 7.215149 18 O 10.661311 9.743762 7.684890 8.287520 6.578259 19 O 10.373094 9.494250 7.259610 7.695008 5.818896 20 O 6.915717 6.320774 4.363994 4.153156 2.348320 21 O 9.102770 7.830923 5.549864 6.948785 4.865804 22 P 10.364675 9.287515 7.053240 7.961660 6.016239 23 H 4.377899 2.056572 2.062660 5.121261 4.470297 24 H 5.220837 5.514679 4.503521 2.132962 2.148338 25 H 9.738162 9.193398 7.128687 6.822832 5.227732 26 H 9.144698 8.691380 6.749801 6.270613 4.816382 27 H 8.539357 7.500218 5.207073 6.051029 3.955343 28 H 6.076284 4.857345 2.859549 4.366309 2.561007 29 H 7.792873 6.960656 4.975118 5.418118 3.688851 30 H 6.287096 5.174386 3.000128 4.191794 2.079927 31 H 1.008546 2.509426 4.725516 4.093869 5.512585 32 H 1.008082 3.240998 4.790789 2.821082 4.741445 33 H 6.438945 4.636035 2.295343 5.249477 3.258472 34 H 12.266805 10.983754 8.698006 10.012088 7.985746 16 17 18 19 20 16 O 0.000000 17 O 5.009792 0.000000 18 O 5.313845 2.615484 0.000000 19 O 4.825346 2.489906 2.634636 0.000000 20 O 3.471198 5.506256 5.036457 3.682044 0.000000 21 O 2.792440 2.505344 2.635465 2.557859 3.590508 22 P 4.395237 1.601431 1.478240 1.624352 4.301472 23 H 4.471381 9.426331 9.277785 9.073586 6.406596 24 H 5.272262 7.955250 6.928524 6.017163 2.617148 25 H 5.349235 4.468085 4.346043 2.040519 2.882255 26 H 5.119545 4.371207 3.236684 2.100008 2.750539 27 H 3.063983 3.993410 4.512516 2.603246 2.084073 28 H 2.070757 5.633688 4.904299 4.998350 3.092111 29 H 3.300001 4.184989 2.917654 3.098752 2.612997 30 H 2.416074 6.109573 6.240969 4.928693 2.071032 31 H 7.769340 12.349723 11.464083 11.250578 7.836244 32 H 7.593235 11.803472 10.747187 10.413983 6.908994 33 H 0.978860 5.978991 6.195640 5.751610 3.913938 34 H 5.757965 0.971733 2.611402 3.191277 6.325067 21 22 23 24 25 21 O 0.000000 22 P 1.629844 0.000000 23 H 7.088233 8.675797 0.000000 24 H 5.884252 6.575813 6.436615 0.000000 25 H 3.955333 3.548029 9.112074 4.887002 0.000000 26 H 3.431370 2.973939 8.723585 4.415523 1.784667 27 H 2.630603 3.284870 7.032004 4.682271 2.491002 28 H 3.131153 4.502898 4.490645 4.150066 5.366818 29 H 2.070987 2.707761 6.754049 4.274296 3.710107 30 H 4.036643 5.260686 4.876222 3.590705 4.459968 31 H 9.855329 11.171304 4.485829 6.223650 10.681787 32 H 9.354072 10.507568 5.275464 4.903898 9.638364 33 H 3.740333 5.348345 3.508920 5.305586 6.110109 34 H 3.188712 2.132679 10.092224 8.689084 5.216950 26 27 28 29 30 26 H 0.000000 27 H 3.071808 0.000000 28 H 4.528628 3.775273 0.000000 29 H 2.485531 3.049874 2.289589 0.000000 30 H 4.644485 2.497866 2.964235 3.763782 0.000000 31 H 10.082724 9.381030 6.787560 8.621960 7.077626 32 H 9.022670 8.683641 6.400287 7.886919 6.538390 33 H 5.869130 3.825032 2.230370 3.983695 2.499415 34 H 4.949779 4.928271 6.244843 4.737830 6.996377 31 32 33 34 31 H 0.000000 32 H 1.749282 0.000000 33 H 7.004064 6.984704 0.000000 34 H 13.018909 12.485638 6.710371 0.000000 Framework group C1[X(C10H12N5O6P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.882370 -2.019040 -0.243610 2 6 0 2.174909 1.981945 0.051476 3 6 0 -2.960865 1.827984 -0.516298 4 6 0 3.791591 0.610464 0.235009 5 6 0 4.993194 -0.105245 0.428975 6 6 0 2.705750 -0.145615 -0.208687 7 6 0 -1.806545 0.890134 -0.825911 8 6 0 -0.305751 -0.808644 -0.020425 9 6 0 -1.691941 -0.196349 0.245425 10 6 0 0.364422 0.369282 -0.826644 11 7 0 6.128507 0.488001 0.855092 12 7 0 5.008727 -1.430029 0.177481 13 7 0 2.681953 -1.465475 -0.465545 14 7 0 3.441072 1.939984 0.395011 15 7 0 1.664739 0.749361 -0.318646 16 8 0 -0.362141 -1.978293 -0.788263 17 8 0 -5.279934 -1.205457 -0.226082 18 8 0 -4.465559 0.000991 1.946942 19 8 0 -4.146845 0.998145 -0.470787 20 8 0 -0.512229 1.489651 -0.795498 21 8 0 -2.814317 -1.079575 0.200101 22 15 0 -4.201763 -0.286939 0.521213 23 1 0 3.954169 -3.088624 -0.427875 24 1 0 1.550536 2.863582 0.045201 25 1 0 -3.137949 2.565536 -1.300928 26 1 0 -2.816388 2.343369 0.440415 27 1 0 -1.986868 0.413829 -1.801186 28 1 0 0.230638 -0.972109 0.921779 29 1 0 -1.652997 0.292960 1.227948 30 1 0 0.478416 0.016295 -1.861807 31 1 0 6.957837 -0.071101 0.984640 32 1 0 6.143024 1.475003 1.059653 33 1 0 0.569106 -2.271408 -0.859179 34 1 0 -5.972657 -1.469349 0.402217 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7991576 0.1204124 0.1115789 358 basis functions, 688 primitive gaussians, 358 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2065.9556488999 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) SCF Done: E(RB+HF-LYP) = -1454.80373391 A.U. after 8 cycles Convg = 0.6842D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000162968 RMS 0.000017900 Step number 22 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.40D+00 RLast= 1.53D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00153 0.00212 0.00570 0.00721 0.00924 Eigenvalues --- 0.01202 0.01765 0.01957 0.02104 0.02194 Eigenvalues --- 0.02233 0.02327 0.02377 0.02575 0.02867 Eigenvalues --- 0.02978 0.03041 0.03408 0.03784 0.04554 Eigenvalues --- 0.04676 0.05011 0.05149 0.05274 0.05403 Eigenvalues --- 0.05503 0.05645 0.05914 0.05937 0.06302 Eigenvalues --- 0.06638 0.07356 0.08585 0.10010 0.11179 Eigenvalues --- 0.11570 0.13492 0.13989 0.14468 0.14737 Eigenvalues --- 0.15767 0.15946 0.15995 0.16000 0.16022 Eigenvalues --- 0.16684 0.17505 0.18013 0.19114 0.19244 Eigenvalues --- 0.19988 0.21110 0.22717 0.23731 0.23809 Eigenvalues --- 0.24585 0.24975 0.25024 0.26136 0.26442 Eigenvalues --- 0.27053 0.27627 0.30610 0.33596 0.33613 Eigenvalues --- 0.33803 0.34220 0.34355 0.34652 0.36512 Eigenvalues --- 0.38313 0.39809 0.41870 0.43123 0.43254 Eigenvalues --- 0.44129 0.44964 0.46869 0.48680 0.49915 Eigenvalues --- 0.50730 0.51151 0.51430 0.52240 0.53117 Eigenvalues --- 0.53891 0.56065 0.56562 0.57571 0.61048 Eigenvalues --- 0.63613 0.66284 0.76279 0.81493 0.90859 Eigenvalues --- 1.038131000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 1.86489 -0.85659 -0.35064 0.36043 0.08402 DIIS coeff's: -0.09256 -0.07341 0.13827 -0.04911 -0.04068 DIIS coeff's: 0.00327 0.01304 0.00878 -0.02248 0.02003 DIIS coeff's: -0.00290 -0.00436 Cosine: 0.925 > 0.500 Length: 1.423 GDIIS step was calculated using 17 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.00202707 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000204 RMS(Int)= 0.00000091 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000091 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53035 -0.00000 -0.00006 0.00000 -0.00005 2.53030 R2 2.53300 0.00001 0.00006 -0.00001 0.00005 2.53305 R3 2.05548 -0.00002 -0.00008 0.00001 -0.00007 2.05541 R4 2.48047 0.00002 0.00003 -0.00000 0.00003 2.48050 R5 2.61611 -0.00004 -0.00004 -0.00001 -0.00005 2.61606 R6 2.04157 -0.00002 -0.00003 -0.00001 -0.00004 2.04153 R7 2.87081 0.00000 -0.00009 0.00000 -0.00009 2.87073 R8 2.73668 -0.00004 0.00014 -0.00010 0.00004 2.73673 R9 2.06230 0.00000 -0.00001 0.00002 0.00000 2.06230 R10 2.07164 0.00000 -0.00006 0.00004 -0.00001 2.07163 R11 2.66827 -0.00001 -0.00006 0.00000 -0.00006 2.66821 R12 2.63721 0.00001 0.00000 0.00002 0.00002 2.63723 R13 2.61581 -0.00003 0.00002 -0.00002 -0.00001 2.61581 R14 2.55110 -0.00003 -0.00011 0.00002 -0.00009 2.55101 R15 2.54836 0.00001 0.00010 -0.00002 0.00008 2.54844 R16 2.54136 -0.00001 -0.00002 0.00001 -0.00002 2.54135 R17 2.60260 0.00000 -0.00003 0.00002 -0.00001 2.60259 R18 2.89155 0.00000 -0.00006 -0.00004 -0.00010 2.89145 R19 2.69616 0.00001 0.00017 -0.00007 0.00010 2.69625 R20 2.07917 -0.00000 -0.00003 0.00002 -0.00001 2.07916 R21 2.90742 0.00001 0.00011 0.00005 0.00016 2.90758 R22 2.97992 -0.00003 -0.00006 -0.00006 -0.00012 2.97980 R23 2.64618 -0.00001 -0.00015 -0.00004 -0.00019 2.64599 R24 2.07197 0.00000 0.00009 -0.00003 0.00006 2.07203 R25 2.70031 0.00003 0.00022 -0.00005 0.00017 2.70048 R26 2.07551 -0.00000 -0.00001 -0.00003 -0.00004 2.07547 R27 2.73413 0.00004 0.00004 0.00007 0.00011 2.73424 R28 2.68894 -0.00001 -0.00013 0.00004 -0.00009 2.68885 R29 2.07797 0.00000 0.00002 0.00002 0.00004 2.07801 R30 1.90588 -0.00003 -0.00007 0.00001 -0.00006 1.90582 R31 1.90500 -0.00004 -0.00008 0.00001 -0.00007 1.90493 R32 1.84978 0.00000 0.00017 -0.00007 0.00010 1.84988 R33 3.02627 0.00004 0.00007 0.00004 0.00010 3.02637 R34 1.83631 -0.00007 -0.00005 -0.00002 -0.00007 1.83624 R35 2.79347 -0.00007 -0.00000 -0.00004 -0.00004 2.79343 R36 3.06958 0.00016 0.00021 0.00011 0.00032 3.06990 R37 3.07996 -0.00002 0.00006 -0.00006 0.00000 3.07996 A1 2.24432 -0.00000 -0.00003 0.00001 -0.00002 2.24430 A2 2.01563 0.00000 0.00006 -0.00000 0.00006 2.01569 A3 2.02324 0.00000 -0.00003 -0.00001 -0.00004 2.02320 A4 1.97903 0.00001 0.00003 0.00001 0.00003 1.97906 A5 2.19579 -0.00002 -0.00008 -0.00001 -0.00009 2.19570 A6 2.10836 0.00001 0.00006 -0.00000 0.00005 2.10842 A7 1.84930 0.00001 0.00018 0.00010 0.00028 1.84958 A8 1.97576 -0.00000 -0.00005 -0.00003 -0.00008 1.97568 A9 1.94760 -0.00001 0.00004 -0.00006 -0.00002 1.94758 A10 1.85144 -0.00001 -0.00013 0.00003 -0.00010 1.85134 A11 1.92825 0.00000 -0.00014 0.00004 -0.00010 1.92816 A12 1.90827 0.00000 0.00008 -0.00007 0.00001 1.90828 A13 2.01662 0.00001 0.00013 -0.00003 0.00010 2.01672 A14 2.32741 -0.00001 -0.00012 0.00001 -0.00011 2.32730 A15 1.93916 0.00000 -0.00001 0.00002 0.00001 1.93916 A16 2.13683 0.00001 0.00009 -0.00001 0.00008 2.13692 A17 2.07389 -0.00000 -0.00005 0.00001 -0.00004 2.07384 A18 2.07246 -0.00000 -0.00004 0.00000 -0.00004 2.07242 A19 2.22208 -0.00001 -0.00015 0.00004 -0.00011 2.22197 A20 1.83531 -0.00001 0.00002 -0.00003 -0.00000 1.83531 A21 2.22578 0.00002 0.00012 -0.00001 0.00011 2.22589 A22 1.93110 0.00001 -0.00003 0.00008 0.00005 1.93116 A23 2.01037 -0.00000 -0.00002 -0.00008 -0.00009 2.01028 A24 1.90009 -0.00000 -0.00001 0.00010 0.00008 1.90018 A25 1.78799 -0.00001 0.00008 0.00000 0.00008 1.78807 A26 1.90235 0.00000 0.00006 -0.00008 -0.00002 1.90233 A27 1.92782 -0.00000 -0.00006 -0.00003 -0.00010 1.92772 A28 1.74566 0.00000 0.00006 -0.00006 -0.00000 1.74566 A29 1.97239 -0.00000 0.00023 -0.00005 0.00018 1.97257 A30 1.93009 -0.00000 -0.00033 0.00011 -0.00022 1.92987 A31 1.93983 0.00000 0.00021 -0.00007 0.00014 1.93997 A32 1.92069 -0.00000 -0.00032 0.00012 -0.00020 1.92049 A33 1.94591 0.00000 0.00013 -0.00004 0.00009 1.94599 A34 1.80193 -0.00000 0.00009 0.00008 0.00017 1.80210 A35 1.93676 0.00000 -0.00023 -0.00015 -0.00038 1.93638 A36 1.88879 0.00001 0.00014 0.00012 0.00026 1.88905 A37 2.04453 0.00000 -0.00007 0.00002 -0.00004 2.04449 A38 1.87542 -0.00000 0.00018 -0.00002 0.00016 1.87558 A39 1.90879 -0.00001 -0.00007 -0.00004 -0.00011 1.90867 A40 1.98087 0.00000 -0.00006 -0.00005 -0.00011 1.98075 A41 1.89139 0.00001 -0.00004 0.00004 -0.00000 1.89139 A42 1.86040 0.00000 0.00009 0.00001 0.00010 1.86049 A43 1.91684 -0.00001 0.00001 -0.00002 -0.00001 1.91683 A44 1.89831 -0.00001 -0.00005 0.00002 -0.00004 1.89827 A45 1.91477 0.00000 0.00007 0.00001 0.00008 1.91484 A46 2.08114 0.00000 -0.00004 0.00001 -0.00004 2.08110 A47 2.10182 0.00000 0.00003 -0.00002 0.00001 2.10183 A48 2.10002 -0.00000 -0.00002 -0.00001 -0.00003 2.09999 A49 2.07271 -0.00000 -0.00000 0.00001 0.00000 2.07271 A50 1.93675 0.00001 0.00010 -0.00003 0.00007 1.93682 A51 1.81802 -0.00001 -0.00002 -0.00001 -0.00003 1.81799 A52 1.85322 0.00000 -0.00001 0.00001 -0.00000 1.85321 A53 2.29023 -0.00003 -0.00005 -0.00012 -0.00017 2.29006 A54 2.13725 0.00003 -0.00004 0.00007 0.00003 2.13728 A55 1.82507 -0.00001 -0.00012 -0.00005 -0.00017 1.82490 A56 1.91133 0.00001 -0.00027 0.00012 -0.00015 1.91118 A57 2.09464 -0.00002 0.00051 0.00014 0.00065 2.09530 A58 1.80040 0.00000 -0.00010 0.00000 -0.00009 1.80030 A59 1.94099 0.00000 0.00008 -0.00001 0.00006 1.94105 A60 2.02822 0.00000 -0.00012 -0.00010 -0.00022 2.02800 A61 1.76353 0.00002 0.00012 0.00002 0.00014 1.76367 A62 1.77445 -0.00002 -0.00008 -0.00008 -0.00015 1.77430 A63 2.02745 -0.00003 -0.00030 0.00010 -0.00020 2.02725 A64 2.02268 0.00002 0.00021 0.00001 0.00022 2.02290 A65 1.80868 -0.00000 0.00021 0.00005 0.00026 1.80894 D1 0.00108 -0.00000 -0.00011 -0.00003 -0.00014 0.00094 D2 -3.13907 -0.00000 -0.00010 -0.00003 -0.00014 -3.13921 D3 0.00234 0.00000 -0.00001 -0.00001 -0.00002 0.00233 D4 -3.14070 -0.00000 -0.00002 -0.00001 -0.00002 -3.14072 D5 0.00757 -0.00000 0.00015 0.00009 0.00024 0.00782 D6 -3.13778 -0.00000 -0.00008 -0.00004 -0.00013 -3.13791 D7 -0.00927 0.00000 -0.00020 -0.00013 -0.00034 -0.00960 D8 -3.07467 0.00001 0.00136 0.00051 0.00187 -3.07280 D9 3.13588 0.00000 0.00002 -0.00001 0.00001 3.13589 D10 0.07048 0.00002 0.00158 0.00064 0.00222 0.07270 D11 -1.02836 -0.00001 0.00011 0.00021 0.00032 -1.02804 D12 -3.04547 -0.00001 0.00004 0.00020 0.00024 -3.04523 D13 1.06183 -0.00000 0.00015 0.00022 0.00037 1.06220 D14 -3.05029 -0.00001 0.00018 0.00012 0.00030 -3.04999 D15 1.21578 -0.00000 0.00011 0.00011 0.00023 1.21600 D16 -0.96011 0.00000 0.00022 0.00014 0.00036 -0.95975 D17 1.07127 -0.00001 0.00008 0.00028 0.00036 1.07163 D18 -0.94585 -0.00000 0.00002 0.00027 0.00029 -0.94556 D19 -3.12173 0.00000 0.00012 0.00029 0.00042 -3.12131 D20 0.96251 -0.00002 -0.00133 -0.00059 -0.00192 0.96058 D21 3.06719 -0.00002 -0.00136 -0.00055 -0.00192 3.06527 D22 -1.14967 -0.00002 -0.00142 -0.00060 -0.00201 -1.15168 D23 3.14155 0.00000 -0.00009 -0.00004 -0.00013 3.14143 D24 0.00184 0.00000 0.00000 0.00005 0.00005 0.00189 D25 -0.00206 -0.00000 -0.00002 -0.00006 -0.00008 -0.00214 D26 3.14141 -0.00000 0.00007 0.00003 0.00010 3.14151 D27 0.00198 -0.00000 -0.00014 -0.00010 -0.00024 0.00175 D28 3.13768 -0.00000 -0.00002 -0.00008 -0.00010 3.13758 D29 -3.13804 -0.00000 -0.00019 -0.00008 -0.00027 -3.13831 D30 -0.00234 0.00000 -0.00007 -0.00007 -0.00014 -0.00247 D31 3.14047 0.00000 -0.00011 0.00001 -0.00010 3.14036 D32 -0.00308 0.00000 -0.00005 -0.00001 -0.00006 -0.00314 D33 3.13283 -0.00001 -0.00059 -0.00057 -0.00117 3.13166 D34 0.01281 0.00001 0.00107 0.00058 0.00165 0.01446 D35 -0.01064 -0.00001 -0.00069 -0.00066 -0.00134 -0.01198 D36 -3.13065 0.00001 0.00098 0.00049 0.00147 -3.12918 D37 -0.00322 0.00000 0.00010 0.00001 0.00011 -0.00310 D38 3.14018 0.00000 0.00019 0.00009 0.00028 3.14046 D39 -0.00387 0.00000 0.00014 0.00008 0.00021 -0.00366 D40 -3.13830 -0.00000 -0.00000 0.00006 0.00005 -3.13824 D41 0.00655 -0.00000 0.00016 0.00011 0.00027 0.00682 D42 3.08023 -0.00002 -0.00123 -0.00047 -0.00171 3.07853 D43 -3.14095 0.00000 0.00027 0.00013 0.00040 -3.14055 D44 -0.06726 -0.00001 -0.00112 -0.00046 -0.00158 -0.06884 D45 -2.90130 0.00001 0.00057 0.00016 0.00073 -2.90057 D46 1.17742 0.00000 0.00072 0.00016 0.00089 1.17831 D47 -0.91697 0.00001 0.00087 0.00023 0.00109 -0.91587 D48 -0.74953 0.00000 0.00057 0.00011 0.00069 -0.74884 D49 -2.95399 0.00000 0.00073 0.00012 0.00085 -2.95314 D50 1.23481 0.00000 0.00087 0.00018 0.00105 1.23586 D51 1.29306 -0.00000 0.00057 0.00004 0.00061 1.29366 D52 -0.91141 -0.00000 0.00072 0.00004 0.00077 -0.91064 D53 -3.00580 -0.00000 0.00087 0.00010 0.00097 -3.00482 D54 2.93154 0.00001 0.00008 0.00001 0.00010 2.93164 D55 0.83397 -0.00000 0.00008 -0.00005 0.00003 0.83400 D56 -1.19031 0.00000 -0.00000 0.00006 0.00006 -1.19025 D57 0.36215 0.00000 -0.00086 -0.00015 -0.00101 0.36114 D58 2.49600 0.00000 -0.00113 -0.00026 -0.00139 2.49461 D59 -1.63186 -0.00000 -0.00112 -0.00032 -0.00144 -1.63330 D60 -1.70132 0.00000 -0.00124 -0.00001 -0.00125 -1.70257 D61 0.43253 0.00000 -0.00151 -0.00013 -0.00163 0.43090 D62 2.58785 -0.00000 -0.00150 -0.00018 -0.00168 2.58617 D63 2.38656 0.00000 -0.00132 -0.00000 -0.00132 2.38523 D64 -1.76278 0.00000 -0.00159 -0.00012 -0.00171 -1.76449 D65 0.39254 -0.00000 -0.00159 -0.00017 -0.00176 0.39079 D66 2.26123 -0.00000 0.00093 0.00011 0.00103 2.26226 D67 0.12706 0.00000 0.00098 0.00014 0.00112 0.12819 D68 -1.93270 -0.00001 0.00088 0.00010 0.00098 -1.93172 D69 -1.93457 -0.00000 0.00131 -0.00001 0.00130 -1.93327 D70 2.21445 0.00000 0.00136 0.00002 0.00139 2.21584 D71 0.15469 -0.00001 0.00126 -0.00001 0.00125 0.15593 D72 0.22975 -0.00000 0.00140 -0.00003 0.00136 0.23112 D73 -1.90441 0.00000 0.00145 0.00000 0.00145 -1.90296 D74 2.31901 -0.00000 0.00135 -0.00003 0.00131 2.32032 D75 -3.11460 0.00000 -0.00017 0.00011 -0.00006 -3.11466 D76 1.22211 -0.00000 -0.00050 0.00025 -0.00024 1.22187 D77 -0.92781 -0.00000 -0.00033 0.00018 -0.00015 -0.92796 D78 -1.09260 -0.00001 -0.00033 -0.00026 -0.00058 -1.09318 D79 3.12806 -0.00001 -0.00021 -0.00026 -0.00047 3.12758 D80 0.98984 -0.00001 -0.00034 -0.00022 -0.00057 0.98927 D81 -2.22961 -0.00001 -0.00172 -0.00074 -0.00246 -2.23207 D82 0.99872 0.00001 0.00005 0.00000 0.00006 0.99878 D83 -0.10962 -0.00001 -0.00181 -0.00074 -0.00255 -0.11217 D84 3.11872 0.00001 -0.00003 -0.00000 -0.00003 3.11869 D85 1.98604 -0.00001 -0.00175 -0.00073 -0.00248 1.98356 D86 -1.06881 0.00001 0.00002 0.00001 0.00003 -1.06878 D87 -0.60473 -0.00000 -0.00065 -0.00008 -0.00073 -0.60547 D88 -2.77750 -0.00000 -0.00056 -0.00003 -0.00058 -2.77808 D89 1.42006 0.00001 -0.00054 -0.00004 -0.00058 1.41948 D90 -0.02408 -0.00001 0.00119 0.00016 0.00135 -0.02274 D91 -2.23440 0.00000 0.00155 0.00008 0.00163 -2.23277 D92 2.18849 0.00001 0.00132 0.00005 0.00137 2.18986 D93 -2.70330 0.00003 0.00162 0.00051 0.00213 -2.70117 D94 1.36905 0.00002 0.00187 0.00057 0.00244 1.37149 D95 -0.87015 0.00001 0.00163 0.00045 0.00208 -0.86807 D96 2.69885 0.00001 -0.00056 0.00002 -0.00054 2.69831 D97 -1.36815 0.00002 -0.00065 -0.00016 -0.00081 -1.36895 D98 0.87400 -0.00000 -0.00072 0.00001 -0.00071 0.87329 Item Value Threshold Converged? Maximum Force 0.000163 0.002500 YES RMS Force 0.000018 0.001667 YES Maximum Displacement 0.009595 0.010000 YES RMS Displacement 0.002027 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,12) 1.339 -DE/DX = 0.0 ! ! R2 R(1,13) 1.3404 -DE/DX = 0.0 ! ! R3 R(1,23) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,14) 1.3126 -DE/DX = 0.0 ! ! R5 R(2,15) 1.3844 -DE/DX = 0.0 ! ! R6 R(2,24) 1.0804 -DE/DX = 0.0 ! ! R7 R(3,7) 1.5192 -DE/DX = 0.0 ! ! R8 R(3,19) 1.4482 -DE/DX = 0.0 ! ! R9 R(3,25) 1.0913 -DE/DX = 0.0 ! ! R10 R(3,26) 1.0963 -DE/DX = 0.0 ! ! R11 R(4,5) 1.412 -DE/DX = 0.0 ! ! R12 R(4,6) 1.3956 -DE/DX = 0.0 ! ! R13 R(4,14) 1.3842 -DE/DX = 0.0 ! ! R14 R(5,11) 1.35 -DE/DX = 0.0 ! ! R15 R(5,12) 1.3485 -DE/DX = 0.0 ! ! R16 R(6,13) 1.3448 -DE/DX = 0.0 ! ! R17 R(6,15) 1.3772 -DE/DX = 0.0 ! ! R18 R(7,9) 1.5301 -DE/DX = 0.0 ! ! R19 R(7,20) 1.4267 -DE/DX = 0.0 ! ! R20 R(7,27) 1.1002 -DE/DX = 0.0 ! ! R21 R(8,9) 1.5385 -DE/DX = 0.0 ! ! R22 R(8,10) 1.5769 -DE/DX = 0.0 ! ! R23 R(8,16) 1.4003 -DE/DX = 0.0 ! ! R24 R(8,28) 1.0964 -DE/DX = 0.0 ! ! R25 R(9,21) 1.4289 -DE/DX = 0.0 ! ! R26 R(9,29) 1.0983 -DE/DX = 0.0 ! ! R27 R(10,15) 1.4468 -DE/DX = 0.0 ! ! R28 R(10,20) 1.4229 -DE/DX = 0.0 ! ! R29 R(10,30) 1.0996 -DE/DX = 0.0 ! ! R30 R(11,31) 1.0085 -DE/DX = 0.0 ! ! R31 R(11,32) 1.0081 -DE/DX = 0.0 ! ! R32 R(16,33) 0.9789 -DE/DX = 0.0 ! ! R33 R(17,22) 1.6014 -DE/DX = 0.0 ! ! R34 R(17,34) 0.9717 -DE/DX = -0.0001 ! ! R35 R(18,22) 1.4782 -DE/DX = -0.0001 ! ! R36 R(19,22) 1.6244 -DE/DX = 0.0002 ! ! R37 R(21,22) 1.6298 -DE/DX = 0.0 ! ! A1 A(12,1,13) 128.5899 -DE/DX = 0.0 ! ! A2 A(12,1,23) 115.4869 -DE/DX = 0.0 ! ! A3 A(13,1,23) 115.9232 -DE/DX = 0.0 ! ! A4 A(14,2,15) 113.3899 -DE/DX = 0.0 ! ! A5 A(14,2,24) 125.8094 -DE/DX = 0.0 ! ! A6 A(15,2,24) 120.8003 -DE/DX = 0.0 ! ! A7 A(7,3,19) 105.957 -DE/DX = 0.0 ! ! A8 A(7,3,25) 113.2028 -DE/DX = 0.0 ! ! A9 A(7,3,26) 111.5894 -DE/DX = 0.0 ! ! A10 A(19,3,25) 106.0796 -DE/DX = 0.0 ! ! A11 A(19,3,26) 110.4809 -DE/DX = 0.0 ! ! A12 A(25,3,26) 109.3359 -DE/DX = 0.0 ! ! A13 A(5,4,6) 115.5436 -DE/DX = 0.0 ! ! A14 A(5,4,14) 133.3507 -DE/DX = 0.0 ! ! A15 A(6,4,14) 111.1057 -DE/DX = 0.0 ! ! A16 A(4,5,11) 122.4315 -DE/DX = 0.0 ! ! A17 A(4,5,12) 118.8251 -DE/DX = 0.0 ! ! A18 A(11,5,12) 118.7434 -DE/DX = 0.0 ! ! A19 A(4,6,13) 127.3159 -DE/DX = 0.0 ! ! A20 A(4,6,15) 105.1555 -DE/DX = 0.0 ! ! A21 A(13,6,15) 127.5276 -DE/DX = 0.0 ! ! A22 A(3,7,9) 110.6442 -DE/DX = 0.0 ! ! A23 A(3,7,20) 115.1859 -DE/DX = 0.0 ! ! A24 A(3,7,27) 108.8672 -DE/DX = 0.0 ! ! A25 A(9,7,20) 102.4445 -DE/DX = 0.0 ! ! A26 A(9,7,27) 108.9967 -DE/DX = 0.0 ! ! A27 A(20,7,27) 110.4557 -DE/DX = 0.0 ! ! A28 A(9,8,10) 100.0189 -DE/DX = 0.0 ! ! A29 A(9,8,16) 113.0097 -DE/DX = 0.0 ! ! A30 A(9,8,28) 110.586 -DE/DX = 0.0 ! ! A31 A(10,8,16) 111.144 -DE/DX = 0.0 ! ! A32 A(10,8,28) 110.0477 -DE/DX = 0.0 ! ! A33 A(16,8,28) 111.4922 -DE/DX = 0.0 ! ! A34 A(7,9,8) 103.2429 -DE/DX = 0.0 ! ! A35 A(7,9,21) 110.9679 -DE/DX = 0.0 ! ! A36 A(7,9,29) 108.2196 -DE/DX = 0.0 ! ! A37 A(8,9,21) 117.1432 -DE/DX = 0.0 ! ! A38 A(8,9,29) 107.4534 -DE/DX = 0.0 ! ! A39 A(21,9,29) 109.3656 -DE/DX = 0.0 ! ! A40 A(8,10,15) 113.4952 -DE/DX = 0.0 ! ! A41 A(8,10,20) 108.3686 -DE/DX = 0.0 ! ! A42 A(8,10,30) 106.5928 -DE/DX = 0.0 ! ! A43 A(15,10,20) 109.8266 -DE/DX = 0.0 ! ! A44 A(15,10,30) 108.765 -DE/DX = 0.0 ! ! A45 A(20,10,30) 109.7081 -DE/DX = 0.0 ! ! A46 A(5,11,31) 119.2403 -DE/DX = 0.0 ! ! A47 A(5,11,32) 120.4256 -DE/DX = 0.0 ! ! A48 A(31,11,32) 120.3224 -DE/DX = 0.0 ! ! A49 A(1,12,5) 118.7573 -DE/DX = 0.0 ! ! A50 A(1,13,6) 110.9678 -DE/DX = 0.0 ! ! A51 A(2,14,4) 104.165 -DE/DX = 0.0 ! ! A52 A(2,15,6) 106.1816 -DE/DX = 0.0 ! ! A53 A(2,15,10) 131.2204 -DE/DX = 0.0 ! ! A54 A(6,15,10) 122.4556 -DE/DX = 0.0 ! ! A55 A(8,16,33) 104.5685 -DE/DX = 0.0 ! ! A56 A(22,17,34) 109.5109 -DE/DX = 0.0 ! ! A57 A(3,19,22) 120.0142 -DE/DX = 0.0 ! ! A58 A(7,20,10) 103.1551 -DE/DX = 0.0 ! ! A59 A(9,21,22) 111.2105 -DE/DX = 0.0 ! ! A60 A(17,22,18) 116.2085 -DE/DX = 0.0 ! ! A61 A(17,22,19) 101.043 -DE/DX = 0.0 ! ! A62 A(17,22,21) 101.6685 -DE/DX = 0.0 ! ! A63 A(18,22,19) 116.1644 -DE/DX = 0.0 ! ! A64 A(18,22,21) 115.891 -DE/DX = 0.0 ! ! A65 A(19,22,21) 103.6298 -DE/DX = 0.0 ! ! D1 D(13,1,12,5) 0.0618 -DE/DX = 0.0 ! ! D2 D(23,1,12,5) -179.8556 -DE/DX = 0.0 ! ! D3 D(12,1,13,6) 0.1341 -DE/DX = 0.0 ! ! D4 D(23,1,13,6) -179.9488 -DE/DX = 0.0 ! ! D5 D(15,2,14,4) 0.4339 -DE/DX = 0.0 ! ! D6 D(24,2,14,4) -179.7818 -DE/DX = 0.0 ! ! D7 D(14,2,15,6) -0.531 -DE/DX = 0.0 ! ! D8 D(14,2,15,10) -176.1655 -DE/DX = 0.0 ! ! D9 D(24,2,15,6) 179.6726 -DE/DX = 0.0 ! ! D10 D(24,2,15,10) 4.0382 -DE/DX = 0.0 ! ! D11 D(19,3,7,9) -58.9206 -DE/DX = 0.0 ! ! D12 D(19,3,7,20) -174.4927 -DE/DX = 0.0 ! ! D13 D(19,3,7,27) 60.8384 -DE/DX = 0.0 ! ! D14 D(25,3,7,9) -174.769 -DE/DX = 0.0 ! ! D15 D(25,3,7,20) 69.6589 -DE/DX = 0.0 ! ! D16 D(25,3,7,27) -55.01 -DE/DX = 0.0 ! ! D17 D(26,3,7,9) 61.379 -DE/DX = 0.0 ! ! D18 D(26,3,7,20) -54.1931 -DE/DX = 0.0 ! ! D19 D(26,3,7,27) -178.862 -DE/DX = 0.0 ! ! D20 D(7,3,19,22) 55.1475 -DE/DX = 0.0 ! ! D21 D(25,3,19,22) 175.7368 -DE/DX = 0.0 ! ! D22 D(26,3,19,22) -65.8713 -DE/DX = 0.0 ! ! D23 D(6,4,5,11) 179.9978 -DE/DX = 0.0 ! ! D24 D(6,4,5,12) 0.1053 -DE/DX = 0.0 ! ! D25 D(14,4,5,11) -0.1178 -DE/DX = 0.0 ! ! D26 D(14,4,5,12) 179.9896 -DE/DX = 0.0 ! ! D27 D(5,4,6,13) 0.1135 -DE/DX = 0.0 ! ! D28 D(5,4,6,15) 179.776 -DE/DX = 0.0 ! ! D29 D(14,4,6,13) -179.7963 -DE/DX = 0.0 ! ! D30 D(14,4,6,15) -0.1338 -DE/DX = 0.0 ! ! D31 D(5,4,14,2) 179.9354 -DE/DX = 0.0 ! ! D32 D(6,4,14,2) -0.1764 -DE/DX = 0.0 ! ! D33 D(4,5,11,31) 179.4979 -DE/DX = 0.0 ! ! D34 D(4,5,11,32) 0.7342 -DE/DX = 0.0 ! ! D35 D(12,5,11,31) -0.6095 -DE/DX = 0.0 ! ! D36 D(12,5,11,32) -179.3732 -DE/DX = 0.0 ! ! D37 D(4,5,12,1) -0.1845 -DE/DX = 0.0 ! ! D38 D(11,5,12,1) 179.919 -DE/DX = 0.0 ! ! D39 D(4,6,13,1) -0.2219 -DE/DX = 0.0 ! ! D40 D(15,6,13,1) -179.8111 -DE/DX = 0.0 ! ! D41 D(4,6,15,2) 0.3752 -DE/DX = 0.0 ! ! D42 D(4,6,15,10) 176.4845 -DE/DX = 0.0 ! ! D43 D(13,6,15,2) -179.9633 -DE/DX = 0.0 ! ! D44 D(13,6,15,10) -3.854 -DE/DX = 0.0 ! ! D45 D(3,7,9,8) -166.2322 -DE/DX = 0.0 ! ! D46 D(3,7,9,21) 67.4614 -DE/DX = 0.0 ! ! D47 D(3,7,9,29) -52.5382 -DE/DX = 0.0 ! ! D48 D(20,7,9,8) -42.9447 -DE/DX = 0.0 ! ! D49 D(20,7,9,21) -169.251 -DE/DX = 0.0 ! ! D50 D(20,7,9,29) 70.7493 -DE/DX = 0.0 ! ! D51 D(27,7,9,8) 74.0866 -DE/DX = 0.0 ! ! D52 D(27,7,9,21) -52.2197 -DE/DX = 0.0 ! ! D53 D(27,7,9,29) -172.2194 -DE/DX = 0.0 ! ! D54 D(3,7,20,10) 167.9651 -DE/DX = 0.0 ! ! D55 D(9,7,20,10) 47.7828 -DE/DX = 0.0 ! ! D56 D(27,7,20,10) -68.1995 -DE/DX = 0.0 ! ! D57 D(10,8,9,7) 20.7498 -DE/DX = 0.0 ! ! D58 D(10,8,9,21) 143.0105 -DE/DX = 0.0 ! ! D59 D(10,8,9,29) -93.4987 -DE/DX = 0.0 ! ! D60 D(16,8,9,7) -97.4786 -DE/DX = 0.0 ! ! D61 D(16,8,9,21) 24.782 -DE/DX = 0.0 ! ! D62 D(16,8,9,29) 148.2729 -DE/DX = 0.0 ! ! D63 D(28,8,9,7) 136.7396 -DE/DX = 0.0 ! ! D64 D(28,8,9,21) -100.9998 -DE/DX = 0.0 ! ! D65 D(28,8,9,29) 22.4911 -DE/DX = 0.0 ! ! D66 D(9,8,10,15) 129.5587 -DE/DX = 0.0 ! ! D67 D(9,8,10,20) 7.2801 -DE/DX = 0.0 ! ! D68 D(9,8,10,30) -110.7356 -DE/DX = 0.0 ! ! D69 D(16,8,10,15) -110.8428 -DE/DX = 0.0 ! ! D70 D(16,8,10,20) 126.8786 -DE/DX = 0.0 ! ! D71 D(16,8,10,30) 8.8629 -DE/DX = 0.0 ! ! D72 D(28,8,10,15) 13.1638 -DE/DX = 0.0 ! ! D73 D(28,8,10,20) -109.1149 -DE/DX = 0.0 ! ! D74 D(28,8,10,30) 132.8694 -DE/DX = 0.0 ! ! D75 D(9,8,16,33) -178.4536 -DE/DX = 0.0 ! ! D76 D(10,8,16,33) 70.022 -DE/DX = 0.0 ! ! D77 D(28,8,16,33) -53.1598 -DE/DX = 0.0 ! ! D78 D(7,9,21,22) -62.6012 -DE/DX = 0.0 ! ! D79 D(8,9,21,22) 179.2244 -DE/DX = 0.0 ! ! D80 D(29,9,21,22) 56.7136 -DE/DX = 0.0 ! ! D81 D(8,10,15,2) -127.7475 -DE/DX = 0.0 ! ! D82 D(8,10,15,6) 57.2226 -DE/DX = 0.0 ! ! D83 D(20,10,15,2) -6.2807 -DE/DX = 0.0 ! ! D84 D(20,10,15,6) 178.6894 -DE/DX = 0.0 ! ! D85 D(30,10,15,2) 113.7918 -DE/DX = 0.0 ! ! D86 D(30,10,15,6) -61.2381 -DE/DX = 0.0 ! ! D87 D(8,10,20,7) -34.6487 -DE/DX = 0.0 ! ! D88 D(15,10,20,7) -159.1389 -DE/DX = 0.0 ! ! D89 D(30,10,20,7) 81.3636 -DE/DX = 0.0 ! ! D90 D(34,17,22,18) -1.3799 -DE/DX = 0.0 ! ! D91 D(34,17,22,19) -128.0219 -DE/DX = 0.0 ! ! D92 D(34,17,22,21) 125.3915 -DE/DX = 0.0 ! ! D93 D(3,19,22,17) -154.8878 -DE/DX = 0.0 ! ! D94 D(3,19,22,18) 78.4409 -DE/DX = 0.0 ! ! D95 D(3,19,22,21) -49.8559 -DE/DX = 0.0 ! ! D96 D(9,21,22,17) 154.6327 -DE/DX = 0.0 ! ! D97 D(9,21,22,18) -78.389 -DE/DX = 0.0 ! ! D98 D(9,21,22,19) 50.0764 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.360090 0.000000 3 C 7.855178 5.169356 0.000000 4 C 2.674250 2.127981 6.902352 0.000000 5 C 2.312771 3.527266 8.240022 1.411990 0.000000 6 C 2.212550 2.208164 6.008348 1.395554 2.375003 7 C 6.416083 4.220644 1.519170 5.704637 6.985841 8 C 4.365229 3.734465 3.774563 4.343653 5.364285 9 C 5.885091 4.442421 2.507651 5.542578 6.688275 10 C 4.291849 2.578690 3.644401 3.595937 4.819470 11 N 3.540838 4.302164 9.289400 2.420884 1.349983 12 N 1.339004 4.437113 8.637729 2.376624 1.348533 13 N 1.340407 3.522657 6.533823 2.455931 2.827052 14 N 4.034409 1.312610 6.467443 1.384228 2.567723 15 N 3.547895 1.384387 4.753809 2.202118 3.516803 16 O 4.279507 4.777580 4.616825 5.000224 5.802550 17 O 9.198372 8.112414 3.829370 9.262977 10.352620 18 O 8.863800 7.184203 3.416073 8.454743 9.580371 19 O 8.580403 6.419127 1.448190 7.979173 9.250263 20 O 5.650486 2.860145 2.487617 4.511960 5.861119 21 O 6.776805 5.855542 2.998100 6.818758 7.871400 22 P 8.302911 6.784573 2.662547 8.048661 9.197215 23 H 1.087713 5.395018 8.485196 3.761529 3.273272 24 H 5.418566 1.080354 4.662669 3.183535 4.562139 25 H 8.451103 5.513260 1.091323 7.362060 8.731616 26 H 8.023208 5.019457 1.096264 6.834510 8.184462 27 H 6.541624 4.817855 2.144632 6.129872 7.346041 28 H 3.973580 3.641985 4.482664 3.956839 4.865825 29 H 6.176659 4.346218 2.666310 5.543489 6.705876 30 H 4.283463 3.225294 4.113547 3.965703 5.064156 31 H 3.842078 5.287929 10.209798 3.324394 2.041997 32 H 4.360893 4.125451 9.246026 2.637557 2.053546 33 H 3.379399 4.636692 5.420635 4.459467 5.091578 34 H 9.891452 8.855353 4.559273 9.984694 11.050402 6 7 8 9 10 6 C 0.000000 7 C 4.670605 0.000000 8 C 3.089367 2.405626 0.000000 9 C 4.421366 1.530143 1.538539 0.000000 10 C 2.475643 2.232574 1.576906 2.387027 0.000000 11 N 3.639830 8.121117 6.621745 7.873972 6.005582 12 N 2.665060 7.268967 5.354341 6.813628 5.080882 13 N 1.344832 5.081867 3.091267 4.609458 2.977865 14 N 2.292351 5.489109 4.665429 5.561844 3.664058 15 N 1.377235 3.510975 2.529654 3.532682 1.446841 16 O 3.620300 3.211790 1.400297 2.451979 2.457738 17 O 8.055726 4.100699 4.994222 3.756903 5.890606 18 O 7.489720 3.943303 4.672263 3.259917 5.581857 19 O 6.952334 2.369553 4.268643 2.822469 4.568767 20 O 3.657025 1.426744 2.434241 2.306043 1.422925 21 O 5.613424 2.438864 2.532773 1.428941 3.641122 22 P 6.947407 2.989534 3.967929 2.526554 4.805975 23 H 3.204356 7.012473 4.848840 6.379432 5.000242 24 H 3.233303 3.990404 4.115259 4.462838 2.896293 25 H 6.533923 2.192088 4.587605 3.479964 4.161139 26 H 6.091829 2.176064 4.055966 2.784344 3.952216 27 H 4.986952 1.100248 2.737097 2.155902 2.545639 28 H 2.843805 3.266877 1.096440 2.180726 2.207762 29 H 4.610308 2.144418 2.141737 1.098313 2.880478 30 H 2.778496 2.656638 2.164748 3.032506 1.099617 31 H 4.416992 9.000914 7.369792 8.682210 6.851847 32 H 4.006238 8.191036 6.925916 8.052519 6.178429 33 H 3.083405 3.954766 1.899622 3.261649 2.648811 34 H 8.800013 4.942868 5.720925 4.468741 6.711873 11 12 13 14 15 11 N 0.000000 12 N 2.322047 0.000000 13 N 4.175989 2.414253 0.000000 14 N 3.089052 3.723150 3.593601 0.000000 15 N 4.622899 4.022206 2.441680 2.254384 0.000000 16 O 7.135246 5.484476 3.103810 5.587259 3.430580 17 O 11.584010 10.299022 7.969730 9.291690 7.215149 18 O 10.661311 9.743762 7.684890 8.287520 6.578259 19 O 10.373094 9.494250 7.259610 7.695008 5.818896 20 O 6.915717 6.320774 4.363994 4.153156 2.348320 21 O 9.102770 7.830923 5.549864 6.948785 4.865804 22 P 10.364675 9.287515 7.053240 7.961660 6.016239 23 H 4.377899 2.056572 2.062660 5.121261 4.470297 24 H 5.220837 5.514679 4.503521 2.132962 2.148338 25 H 9.738162 9.193398 7.128687 6.822832 5.227732 26 H 9.144698 8.691380 6.749801 6.270613 4.816382 27 H 8.539357 7.500218 5.207073 6.051029 3.955343 28 H 6.076284 4.857345 2.859549 4.366309 2.561007 29 H 7.792873 6.960656 4.975118 5.418118 3.688851 30 H 6.287096 5.174386 3.000128 4.191794 2.079927 31 H 1.008546 2.509426 4.725516 4.093869 5.512585 32 H 1.008082 3.240998 4.790789 2.821082 4.741445 33 H 6.438945 4.636035 2.295343 5.249477 3.258472 34 H 12.266805 10.983754 8.698006 10.012088 7.985746 16 17 18 19 20 16 O 0.000000 17 O 5.009792 0.000000 18 O 5.313845 2.615484 0.000000 19 O 4.825346 2.489906 2.634636 0.000000 20 O 3.471198 5.506256 5.036457 3.682044 0.000000 21 O 2.792440 2.505344 2.635465 2.557859 3.590508 22 P 4.395237 1.601431 1.478240 1.624352 4.301472 23 H 4.471381 9.426331 9.277785 9.073586 6.406596 24 H 5.272262 7.955250 6.928524 6.017163 2.617148 25 H 5.349235 4.468085 4.346043 2.040519 2.882255 26 H 5.119545 4.371207 3.236684 2.100008 2.750539 27 H 3.063983 3.993410 4.512516 2.603246 2.084073 28 H 2.070757 5.633688 4.904299 4.998350 3.092111 29 H 3.300001 4.184989 2.917654 3.098752 2.612997 30 H 2.416074 6.109573 6.240969 4.928693 2.071032 31 H 7.769340 12.349723 11.464083 11.250578 7.836244 32 H 7.593235 11.803472 10.747187 10.413983 6.908994 33 H 0.978860 5.978991 6.195640 5.751610 3.913938 34 H 5.757965 0.971733 2.611402 3.191277 6.325067 21 22 23 24 25 21 O 0.000000 22 P 1.629844 0.000000 23 H 7.088233 8.675797 0.000000 24 H 5.884252 6.575813 6.436615 0.000000 25 H 3.955333 3.548029 9.112074 4.887002 0.000000 26 H 3.431370 2.973939 8.723585 4.415523 1.784667 27 H 2.630603 3.284870 7.032004 4.682271 2.491002 28 H 3.131153 4.502898 4.490645 4.150066 5.366818 29 H 2.070987 2.707761 6.754049 4.274296 3.710107 30 H 4.036643 5.260686 4.876222 3.590705 4.459968 31 H 9.855329 11.171304 4.485829 6.223650 10.681787 32 H 9.354072 10.507568 5.275464 4.903898 9.638364 33 H 3.740333 5.348345 3.508920 5.305586 6.110109 34 H 3.188712 2.132679 10.092224 8.689084 5.216950 26 27 28 29 30 26 H 0.000000 27 H 3.071808 0.000000 28 H 4.528628 3.775273 0.000000 29 H 2.485531 3.049874 2.289589 0.000000 30 H 4.644485 2.497866 2.964235 3.763782 0.000000 31 H 10.082724 9.381030 6.787560 8.621960 7.077626 32 H 9.022670 8.683641 6.400287 7.886919 6.538390 33 H 5.869130 3.825032 2.230370 3.983695 2.499415 34 H 4.949779 4.928271 6.244843 4.737830 6.996377 31 32 33 34 31 H 0.000000 32 H 1.749282 0.000000 33 H 7.004064 6.984704 0.000000 34 H 13.018909 12.485638 6.710371 0.000000 Framework group C1[X(C10H12N5O6P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.882370 -2.019040 -0.243610 2 6 0 2.174909 1.981945 0.051476 3 6 0 -2.960865 1.827984 -0.516298 4 6 0 3.791591 0.610464 0.235009 5 6 0 4.993194 -0.105245 0.428975 6 6 0 2.705750 -0.145615 -0.208687 7 6 0 -1.806545 0.890134 -0.825911 8 6 0 -0.305751 -0.808644 -0.020425 9 6 0 -1.691941 -0.196349 0.245425 10 6 0 0.364422 0.369282 -0.826644 11 7 0 6.128507 0.488001 0.855092 12 7 0 5.008727 -1.430029 0.177481 13 7 0 2.681953 -1.465475 -0.465545 14 7 0 3.441072 1.939984 0.395011 15 7 0 1.664739 0.749361 -0.318646 16 8 0 -0.362141 -1.978293 -0.788263 17 8 0 -5.279934 -1.205457 -0.226082 18 8 0 -4.465559 0.000991 1.946942 19 8 0 -4.146845 0.998145 -0.470787 20 8 0 -0.512229 1.489651 -0.795498 21 8 0 -2.814317 -1.079575 0.200101 22 15 0 -4.201763 -0.286939 0.521213 23 1 0 3.954169 -3.088624 -0.427875 24 1 0 1.550536 2.863582 0.045201 25 1 0 -3.137949 2.565536 -1.300928 26 1 0 -2.816388 2.343369 0.440415 27 1 0 -1.986868 0.413829 -1.801186 28 1 0 0.230638 -0.972109 0.921779 29 1 0 -1.652997 0.292960 1.227948 30 1 0 0.478416 0.016295 -1.861807 31 1 0 6.957837 -0.071101 0.984640 32 1 0 6.143024 1.475003 1.059653 33 1 0 0.569106 -2.271408 -0.859179 34 1 0 -5.972657 -1.469349 0.402217 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7991576 0.1204124 0.1115789 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.25373 -19.20095 -19.19840 -19.19557 -19.19375 Alpha occ. eigenvalues -- -19.15425 -19.12012 -14.41321 -14.37137 -14.34599 Alpha occ. eigenvalues -- -14.33995 -14.33265 -10.30567 -10.28751 -10.27514 Alpha occ. eigenvalues -- -10.27310 -10.26942 -10.26939 -10.26766 -10.26381 Alpha occ. eigenvalues -- -10.26180 -10.22301 -6.69912 -4.86319 -4.86307 Alpha occ. eigenvalues -- -4.86070 -1.11552 -1.09694 -1.05622 -1.04870 Alpha occ. eigenvalues -- -1.04511 -1.03187 -0.98916 -0.97037 -0.94786 Alpha occ. eigenvalues -- -0.90936 -0.87090 -0.81133 -0.78067 -0.77346 Alpha occ. eigenvalues -- -0.71875 -0.67766 -0.66706 -0.65957 -0.63888 Alpha occ. eigenvalues -- -0.60852 -0.60231 -0.58075 -0.56390 -0.55745 Alpha occ. eigenvalues -- -0.54508 -0.52997 -0.52295 -0.51189 -0.51013 Alpha occ. eigenvalues -- -0.50526 -0.48382 -0.47154 -0.47063 -0.46118 Alpha occ. eigenvalues -- -0.45545 -0.44907 -0.43948 -0.43091 -0.42669 Alpha occ. eigenvalues -- -0.41549 -0.40369 -0.39435 -0.38576 -0.37193 Alpha occ. eigenvalues -- -0.36866 -0.36344 -0.35470 -0.33806 -0.33202 Alpha occ. eigenvalues -- -0.32079 -0.30572 -0.30397 -0.29515 -0.29241 Alpha occ. eigenvalues -- -0.28636 -0.28209 -0.27007 -0.26403 -0.23054 Alpha virt. eigenvalues -- -0.03136 -0.00607 0.02060 0.02940 0.06244 Alpha virt. eigenvalues -- 0.06277 0.07394 0.07483 0.09273 0.10504 Alpha virt. eigenvalues -- 0.11585 0.12180 0.12280 0.12925 0.13241 Alpha virt. eigenvalues -- 0.14051 0.14770 0.15552 0.15894 0.16184 Alpha virt. eigenvalues -- 0.16469 0.18126 0.18752 0.19493 0.19852 Alpha virt. eigenvalues -- 0.21557 0.22217 0.23443 0.24512 0.25652 Alpha virt. eigenvalues -- 0.26607 0.27522 0.29515 0.30679 0.31403 Alpha virt. eigenvalues -- 0.31789 0.32524 0.33933 0.33952 0.36435 Alpha virt. eigenvalues -- 0.38662 0.39865 0.42172 0.43836 0.46748 Alpha virt. eigenvalues -- 0.48071 0.49132 0.50355 0.51326 0.51898 Alpha virt. eigenvalues -- 0.52783 0.54151 0.54732 0.55732 0.56238 Alpha virt. eigenvalues -- 0.57832 0.58396 0.58817 0.58896 0.60047 Alpha virt. eigenvalues -- 0.61457 0.62139 0.62334 0.62984 0.64346 Alpha virt. eigenvalues -- 0.65103 0.66006 0.67578 0.67783 0.68871 Alpha virt. eigenvalues -- 0.69707 0.71402 0.73296 0.73495 0.74509 Alpha virt. eigenvalues -- 0.75044 0.76492 0.77908 0.79774 0.80023 Alpha virt. eigenvalues -- 0.81191 0.82124 0.82469 0.82975 0.83896 Alpha virt. eigenvalues -- 0.84137 0.85327 0.86088 0.86150 0.86667 Alpha virt. eigenvalues -- 0.88001 0.88214 0.88657 0.89859 0.90785 Alpha virt. eigenvalues -- 0.91753 0.92410 0.93181 0.93565 0.94337 Alpha virt. eigenvalues -- 0.95269 0.96682 0.97169 0.98537 0.99260 Alpha virt. eigenvalues -- 0.99647 1.01879 1.02865 1.03797 1.04899 Alpha virt. eigenvalues -- 1.06543 1.07915 1.09443 1.10947 1.11461 Alpha virt. eigenvalues -- 1.13524 1.14303 1.15569 1.17965 1.18199 Alpha virt. eigenvalues -- 1.21605 1.22577 1.23479 1.24143 1.24995 Alpha virt. eigenvalues -- 1.26850 1.28866 1.30336 1.30601 1.31414 Alpha virt. eigenvalues -- 1.32488 1.33221 1.34761 1.36248 1.38365 Alpha virt. eigenvalues -- 1.38538 1.38646 1.43325 1.44426 1.45400 Alpha virt. eigenvalues -- 1.46539 1.47586 1.48969 1.49945 1.50341 Alpha virt. eigenvalues -- 1.51848 1.55670 1.57292 1.57937 1.59065 Alpha virt. eigenvalues -- 1.61189 1.62255 1.63281 1.63731 1.64553 Alpha virt. eigenvalues -- 1.66430 1.69535 1.70572 1.72196 1.73058 Alpha virt. eigenvalues -- 1.75371 1.75764 1.76333 1.77793 1.79170 Alpha virt. eigenvalues -- 1.80379 1.80470 1.81336 1.81821 1.83131 Alpha virt. eigenvalues -- 1.84052 1.84309 1.86295 1.89673 1.89905 Alpha virt. eigenvalues -- 1.90571 1.91334 1.91661 1.93696 1.95387 Alpha virt. eigenvalues -- 1.96478 1.97387 1.99321 2.01440 2.02284 Alpha virt. eigenvalues -- 2.03602 2.05684 2.08742 2.09698 2.10594 Alpha virt. eigenvalues -- 2.12341 2.12827 2.14399 2.15512 2.15952 Alpha virt. eigenvalues -- 2.17224 2.19312 2.20932 2.21577 2.22195 Alpha virt. eigenvalues -- 2.24207 2.25034 2.25746 2.26333 2.28035 Alpha virt. eigenvalues -- 2.29801 2.30973 2.35078 2.35935 2.37078 Alpha virt. eigenvalues -- 2.37488 2.38553 2.39571 2.41348 2.42550 Alpha virt. eigenvalues -- 2.43076 2.47265 2.47512 2.47955 2.50361 Alpha virt. eigenvalues -- 2.53158 2.54829 2.57329 2.59037 2.61188 Alpha virt. eigenvalues -- 2.62642 2.63047 2.63724 2.64596 2.65987 Alpha virt. eigenvalues -- 2.66243 2.68992 2.71334 2.72498 2.73006 Alpha virt. eigenvalues -- 2.74273 2.80601 2.81379 2.84589 2.85125 Alpha virt. eigenvalues -- 2.87743 2.88925 2.90992 2.93532 2.97984 Alpha virt. eigenvalues -- 3.01437 3.05107 3.09128 3.20511 3.27476 Alpha virt. eigenvalues -- 3.43266 3.51309 3.67776 3.81664 3.84533 Alpha virt. eigenvalues -- 3.89531 3.99495 4.00640 4.06514 4.08140 Alpha virt. eigenvalues -- 4.13332 4.17395 4.21847 4.23641 4.28336 Alpha virt. eigenvalues -- 4.33456 4.35162 4.38409 4.45584 4.49268 Alpha virt. eigenvalues -- 4.60499 4.70442 4.75805 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.174250 2 C 0.222364 3 C -0.071460 4 C 0.188345 5 C 0.511541 6 C 0.536038 7 C 0.111660 8 C 0.071124 9 C 0.091807 10 C 0.294406 11 N -0.783204 12 N -0.512228 13 N -0.549308 14 N -0.527433 15 N -0.545555 16 O -0.631893 17 O -0.610900 18 O -0.537499 19 O -0.520945 20 O -0.528059 21 O -0.511854 22 P 1.164998 23 H 0.152549 24 H 0.186230 25 H 0.182424 26 H 0.175788 27 H 0.173427 28 H 0.160612 29 H 0.171961 30 H 0.173538 31 H 0.351574 32 H 0.362086 33 H 0.422436 34 H 0.451177 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.326799 2 C 0.408595 3 C 0.286752 4 C 0.188345 5 C 0.511541 6 C 0.536038 7 C 0.285087 8 C 0.231736 9 C 0.263768 10 C 0.467944 11 N -0.069543 12 N -0.512228 13 N -0.549308 14 N -0.527433 15 N -0.545555 16 O -0.209457 17 O -0.159722 18 O -0.537499 19 O -0.520945 20 O -0.528059 21 O -0.511854 22 P 1.164998 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 8997.7911 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.6250 Y= 1.9819 Z= -0.7437 Tot= 3.3722 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C10H12N5O6P1\MILO\20-Oct-2006\ 0\\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\cAMP_3854\\0,1\C,-1.8824570448,- 3.9561765862,-0.1169889641\C,-2.727821308,0.1459208045,1.0948436133\C, 1.5424785361,3.0479566422,0.8399584699\C,-3.3417652254,-1.8214316035,0 .5648424188\C,-3.9755613595,-3.0430211587,0.2490325421\C,-1.9481613272 ,-1.8299849344,0.4915893366\C,1.2430792114,1.5589531261,0.873207644\C, 0.6615264421,-0.4177845431,-0.3683001482\C,1.3245707257,0.9607701703,- 0.5328059622\C,-0.1723890602,-0.166013998,0.9461684424\N,-5.3172047263 ,-3.1905349591,0.275229191\N,-3.2131403958,-4.1026307216,-0.0893206818 \N,-1.1558141373,-2.8631019531,0.1547969634\N,-3.8134601145,-0.5757725 21,0.9415702589\N,-1.5619335183,-0.5522157292,0.8305747032\O,1.5876012 669,-1.4526275205,-0.1885269453\O,4.7999345498,2.2987823751,-1.0286761 521\O,2.7556612387,3.2608067766,-2.3463308955\O,2.8738366538,3.1740414 564,0.2842224286\O,-0.0812043432,1.2147969809,1.2774702283\O,2.6671512 291,0.9842747549,-1.0214747429\P,3.2180932419,2.5120348248,-1.15860612 22\H,-1.3197107389,-4.8432799662,-0.398916615\H,-2.6956664947,1.184117 21,1.3919616446\H,1.5850523165,3.5002317893,1.8322387517\H,0.816658869 9,3.5916920844,0.2240592974\H,1.9833141358,1.0614966232,1.5175166874\H ,-0.013087923,-0.6237499627,-1.2077377396\H,0.6846781021,1.5568994743, -1.1972299957\H,0.2977215452,-0.7688365488,1.7365848605\H,-5.719491403 1,-4.0831814649,0.0333361995\H,-5.9117245746,-2.4126820124,0.515481469 9\H,1.0420427345,-2.2627805933,-0.1238427399\H,5.2448427452,2.69361608 11,-1.7970687556\\Version=IA64L-G03RevC.02\State=1-A\HF=-1454.8037339\ RMSD=6.842e-09\RMSF=4.100e-05\Dipole=-1.0967676,-0.1334196,0.7344807\P G=C01 [X(C10H12N5O6P1)]\\@ AND HERE I AM, FOR ALL MY LORE, THE WRETCHED FOOL I WAS BEFORE. CALLED MASTER OF ARTS, AND DOCTOR TO BOOT, FOR TEN YEARS ALMOST I CONFUTE AND UP AND DOWN, WHEREVER IT GOES I DRAG MY STUDENTS BY THE NOSE -- AND SEE THAT FOR ALL OUR SCIENCE AND ART WE CAN KNOW NOTHING. IT BURNS MY HEART. -- FAUST Job cpu time: 0 days 0 hours 43 minutes 43.4 seconds. File lengths (MBytes): RWF= 95 Int= 0 D2E= 0 Chk= 30 Scr= 1 Normal termination of Gaussian 03 at Fri Oct 20 20:42:36 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-1916.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 5405. 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 20-Oct-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 ------------------------------------------------- --------- cAMP_3854 --------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,-1.8824570448,-3.9561765862,-0.1169889641 C,0,-2.727821308,0.1459208045,1.0948436133 C,0,1.5424785361,3.0479566422,0.8399584699 C,0,-3.3417652254,-1.8214316035,0.5648424188 C,0,-3.9755613595,-3.0430211587,0.2490325421 C,0,-1.9481613272,-1.8299849344,0.4915893366 C,0,1.2430792114,1.5589531261,0.873207644 C,0,0.6615264421,-0.4177845431,-0.3683001482 C,0,1.3245707257,0.9607701703,-0.5328059622 C,0,-0.1723890602,-0.166013998,0.9461684424 N,0,-5.3172047263,-3.1905349591,0.275229191 N,0,-3.2131403958,-4.1026307216,-0.0893206818 N,0,-1.1558141373,-2.8631019531,0.1547969634 N,0,-3.8134601145,-0.575772521,0.9415702589 N,0,-1.5619335183,-0.5522157292,0.8305747032 O,0,1.5876012669,-1.4526275205,-0.1885269453 O,0,4.7999345498,2.2987823751,-1.0286761521 O,0,2.7556612387,3.2608067766,-2.3463308955 O,0,2.8738366538,3.1740414564,0.2842224286 O,0,-0.0812043432,1.2147969809,1.2774702283 O,0,2.6671512291,0.9842747549,-1.0214747429 P,0,3.2180932419,2.5120348248,-1.1586061222 H,0,-1.3197107389,-4.8432799662,-0.398916615 H,0,-2.6956664947,1.18411721,1.3919616446 H,0,1.5850523165,3.5002317893,1.8322387517 H,0,0.8166588699,3.5916920844,0.2240592974 H,0,1.9833141358,1.0614966232,1.5175166874 H,0,-0.013087923,-0.6237499627,-1.2077377396 H,0,0.6846781021,1.5568994743,-1.1972299957 H,0,0.2977215452,-0.7688365488,1.7365848605 H,0,-5.7194914031,-4.0831814649,0.0333361995 H,0,-5.9117245746,-2.4126820124,0.5154814699 H,0,1.0420427345,-2.2627805933,-0.1238427399 H,0,5.2448427452,2.6936160811,-1.7970687556 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.360090 0.000000 3 C 7.855178 5.169356 0.000000 4 C 2.674250 2.127981 6.902352 0.000000 5 C 2.312771 3.527266 8.240022 1.411990 0.000000 6 C 2.212550 2.208164 6.008348 1.395554 2.375003 7 C 6.416083 4.220644 1.519170 5.704637 6.985841 8 C 4.365229 3.734465 3.774563 4.343653 5.364285 9 C 5.885091 4.442421 2.507651 5.542578 6.688275 10 C 4.291849 2.578690 3.644401 3.595937 4.819470 11 N 3.540838 4.302164 9.289400 2.420884 1.349983 12 N 1.339004 4.437113 8.637729 2.376624 1.348533 13 N 1.340407 3.522657 6.533823 2.455931 2.827052 14 N 4.034409 1.312610 6.467443 1.384228 2.567723 15 N 3.547895 1.384387 4.753809 2.202118 3.516803 16 O 4.279507 4.777580 4.616825 5.000224 5.802550 17 O 9.198372 8.112414 3.829370 9.262977 10.352620 18 O 8.863800 7.184203 3.416073 8.454743 9.580371 19 O 8.580403 6.419127 1.448190 7.979173 9.250263 20 O 5.650486 2.860145 2.487617 4.511960 5.861119 21 O 6.776805 5.855542 2.998100 6.818758 7.871400 22 P 8.302911 6.784573 2.662547 8.048661 9.197215 23 H 1.087713 5.395018 8.485196 3.761529 3.273272 24 H 5.418566 1.080354 4.662669 3.183535 4.562139 25 H 8.451103 5.513260 1.091323 7.362060 8.731616 26 H 8.023208 5.019457 1.096264 6.834510 8.184462 27 H 6.541624 4.817855 2.144632 6.129872 7.346041 28 H 3.973580 3.641985 4.482664 3.956839 4.865825 29 H 6.176659 4.346218 2.666310 5.543489 6.705876 30 H 4.283463 3.225294 4.113547 3.965703 5.064156 31 H 3.842078 5.287929 10.209798 3.324394 2.041997 32 H 4.360893 4.125451 9.246026 2.637557 2.053546 33 H 3.379399 4.636692 5.420635 4.459467 5.091578 34 H 9.891452 8.855353 4.559273 9.984694 11.050402 6 7 8 9 10 6 C 0.000000 7 C 4.670605 0.000000 8 C 3.089367 2.405626 0.000000 9 C 4.421366 1.530143 1.538539 0.000000 10 C 2.475643 2.232574 1.576906 2.387027 0.000000 11 N 3.639830 8.121117 6.621745 7.873972 6.005582 12 N 2.665060 7.268967 5.354341 6.813628 5.080882 13 N 1.344832 5.081867 3.091267 4.609458 2.977865 14 N 2.292351 5.489109 4.665429 5.561844 3.664058 15 N 1.377235 3.510975 2.529654 3.532682 1.446841 16 O 3.620300 3.211790 1.400297 2.451979 2.457738 17 O 8.055726 4.100699 4.994222 3.756903 5.890606 18 O 7.489720 3.943303 4.672263 3.259917 5.581857 19 O 6.952334 2.369553 4.268643 2.822469 4.568767 20 O 3.657025 1.426744 2.434241 2.306043 1.422925 21 O 5.613424 2.438864 2.532773 1.428941 3.641122 22 P 6.947407 2.989534 3.967929 2.526554 4.805975 23 H 3.204356 7.012473 4.848840 6.379432 5.000242 24 H 3.233303 3.990404 4.115259 4.462838 2.896293 25 H 6.533923 2.192088 4.587605 3.479964 4.161139 26 H 6.091829 2.176064 4.055966 2.784344 3.952216 27 H 4.986952 1.100248 2.737097 2.155902 2.545639 28 H 2.843805 3.266877 1.096440 2.180726 2.207762 29 H 4.610308 2.144418 2.141737 1.098313 2.880478 30 H 2.778496 2.656638 2.164748 3.032506 1.099617 31 H 4.416992 9.000914 7.369792 8.682210 6.851847 32 H 4.006238 8.191036 6.925916 8.052519 6.178429 33 H 3.083405 3.954766 1.899622 3.261649 2.648811 34 H 8.800013 4.942868 5.720925 4.468741 6.711873 11 12 13 14 15 11 N 0.000000 12 N 2.322047 0.000000 13 N 4.175989 2.414253 0.000000 14 N 3.089052 3.723150 3.593601 0.000000 15 N 4.622899 4.022206 2.441680 2.254384 0.000000 16 O 7.135246 5.484476 3.103810 5.587259 3.430580 17 O 11.584010 10.299022 7.969730 9.291690 7.215149 18 O 10.661311 9.743762 7.684890 8.287520 6.578259 19 O 10.373094 9.494250 7.259610 7.695008 5.818896 20 O 6.915717 6.320774 4.363994 4.153156 2.348320 21 O 9.102770 7.830923 5.549864 6.948785 4.865804 22 P 10.364675 9.287515 7.053240 7.961660 6.016239 23 H 4.377899 2.056572 2.062660 5.121261 4.470297 24 H 5.220837 5.514679 4.503521 2.132962 2.148338 25 H 9.738162 9.193398 7.128687 6.822832 5.227732 26 H 9.144698 8.691380 6.749801 6.270613 4.816382 27 H 8.539357 7.500218 5.207073 6.051029 3.955343 28 H 6.076284 4.857345 2.859549 4.366309 2.561007 29 H 7.792873 6.960656 4.975118 5.418118 3.688851 30 H 6.287096 5.174386 3.000128 4.191794 2.079927 31 H 1.008546 2.509426 4.725516 4.093869 5.512585 32 H 1.008082 3.240998 4.790789 2.821082 4.741445 33 H 6.438945 4.636035 2.295343 5.249477 3.258472 34 H 12.266805 10.983754 8.698006 10.012088 7.985746 16 17 18 19 20 16 O 0.000000 17 O 5.009792 0.000000 18 O 5.313845 2.615484 0.000000 19 O 4.825346 2.489906 2.634636 0.000000 20 O 3.471198 5.506256 5.036457 3.682044 0.000000 21 O 2.792440 2.505344 2.635465 2.557859 3.590508 22 P 4.395237 1.601431 1.478240 1.624352 4.301472 23 H 4.471381 9.426331 9.277785 9.073586 6.406596 24 H 5.272262 7.955250 6.928524 6.017163 2.617148 25 H 5.349235 4.468085 4.346043 2.040519 2.882255 26 H 5.119545 4.371207 3.236684 2.100008 2.750539 27 H 3.063983 3.993410 4.512516 2.603246 2.084073 28 H 2.070757 5.633688 4.904299 4.998350 3.092111 29 H 3.300001 4.184989 2.917654 3.098752 2.612997 30 H 2.416074 6.109573 6.240969 4.928693 2.071032 31 H 7.769340 12.349723 11.464083 11.250578 7.836244 32 H 7.593235 11.803472 10.747187 10.413983 6.908994 33 H 0.978860 5.978991 6.195640 5.751610 3.913938 34 H 5.757965 0.971733 2.611402 3.191277 6.325067 21 22 23 24 25 21 O 0.000000 22 P 1.629844 0.000000 23 H 7.088233 8.675797 0.000000 24 H 5.884252 6.575813 6.436615 0.000000 25 H 3.955333 3.548029 9.112074 4.887002 0.000000 26 H 3.431370 2.973939 8.723585 4.415523 1.784667 27 H 2.630603 3.284870 7.032004 4.682271 2.491002 28 H 3.131153 4.502898 4.490645 4.150066 5.366818 29 H 2.070987 2.707761 6.754049 4.274296 3.710107 30 H 4.036643 5.260686 4.876222 3.590705 4.459968 31 H 9.855329 11.171304 4.485829 6.223650 10.681787 32 H 9.354072 10.507568 5.275464 4.903898 9.638364 33 H 3.740333 5.348345 3.508920 5.305586 6.110109 34 H 3.188712 2.132679 10.092224 8.689084 5.216950 26 27 28 29 30 26 H 0.000000 27 H 3.071808 0.000000 28 H 4.528628 3.775273 0.000000 29 H 2.485531 3.049874 2.289589 0.000000 30 H 4.644485 2.497866 2.964235 3.763782 0.000000 31 H 10.082724 9.381030 6.787560 8.621960 7.077626 32 H 9.022670 8.683641 6.400287 7.886919 6.538390 33 H 5.869130 3.825032 2.230370 3.983695 2.499415 34 H 4.949779 4.928271 6.244843 4.737830 6.996377 31 32 33 34 31 H 0.000000 32 H 1.749282 0.000000 33 H 7.004064 6.984704 0.000000 34 H 13.018909 12.485638 6.710371 0.000000 Framework group C1[X(C10H12N5O6P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.882370 -2.019040 -0.243610 2 6 0 2.174909 1.981945 0.051476 3 6 0 -2.960865 1.827984 -0.516298 4 6 0 3.791591 0.610464 0.235009 5 6 0 4.993194 -0.105245 0.428975 6 6 0 2.705750 -0.145615 -0.208687 7 6 0 -1.806545 0.890134 -0.825911 8 6 0 -0.305751 -0.808644 -0.020425 9 6 0 -1.691941 -0.196349 0.245425 10 6 0 0.364422 0.369282 -0.826644 11 7 0 6.128507 0.488001 0.855092 12 7 0 5.008727 -1.430029 0.177481 13 7 0 2.681953 -1.465475 -0.465545 14 7 0 3.441072 1.939984 0.395011 15 7 0 1.664739 0.749361 -0.318646 16 8 0 -0.362141 -1.978293 -0.788263 17 8 0 -5.279934 -1.205457 -0.226082 18 8 0 -4.465559 0.000991 1.946942 19 8 0 -4.146845 0.998145 -0.470787 20 8 0 -0.512229 1.489651 -0.795498 21 8 0 -2.814317 -1.079575 0.200101 22 15 0 -4.201763 -0.286939 0.521213 23 1 0 3.954169 -3.088624 -0.427875 24 1 0 1.550536 2.863582 0.045201 25 1 0 -3.137949 2.565536 -1.300928 26 1 0 -2.816388 2.343369 0.440415 27 1 0 -1.986868 0.413829 -1.801186 28 1 0 0.230638 -0.972109 0.921779 29 1 0 -1.652997 0.292960 1.227948 30 1 0 0.478416 0.016295 -1.861807 31 1 0 6.957837 -0.071101 0.984640 32 1 0 6.143024 1.475003 1.059653 33 1 0 0.569106 -2.271408 -0.859179 34 1 0 -5.972657 -1.469349 0.402217 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7991576 0.1204124 0.1115789 268 basis functions, 420 primitive gaussians, 268 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2065.9556488999 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) SCF Done: E(RPBE+HF-PBE) = -1445.81046707 A.U. after 13 cycles Convg = 0.2706D-08 -V/T = 2.0085 S**2 = 0.0000 NROrb= 268 NOA= 85 NOB= 85 NVA= 183 NVB= 183 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. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 70.6383 Anisotropy = 119.0865 XX= 71.0027 YX= 0.3154 ZX= -21.8661 XY= 10.4378 YY= 1.8559 ZY= -25.1677 XZ= -20.3806 YZ= -28.0770 ZZ= 139.0564 Eigenvalues: -3.1563 65.0420 150.0293 2 C Isotropic = 86.7411 Anisotropy = 82.7910 XX= 102.2108 YX= 14.9843 ZX= -9.0128 XY= 4.7459 YY= 23.3437 ZY= -22.1919 XZ= -12.4540 YZ= -17.5141 ZZ= 134.6689 Eigenvalues: 19.1479 99.1403 141.9351 3 C Isotropic = 144.3188 Anisotropy = 52.7235 XX= 171.0989 YX= 15.9316 ZX= -3.2264 XY= 17.7948 YY= 144.0011 ZY= -0.3020 XZ= -5.6675 YZ= -0.5552 ZZ= 117.8565 Eigenvalues: 117.4438 136.0449 179.4678 4 C Isotropic = 99.7316 Anisotropy = 93.1406 XX= 75.6658 YX= 0.5152 ZX= -23.8981 XY= 10.6281 YY= 70.8460 ZY= -14.5126 XZ= -22.0811 YZ= -15.5341 ZZ= 152.6832 Eigenvalues: 67.1852 70.1844 161.8254 5 C Isotropic = 71.5488 Anisotropy = 130.8816 XX= 34.4242 YX= 16.1692 ZX= -31.3904 XY= -12.1996 YY= 35.5262 ZY= -27.1757 XZ= -37.2935 YZ= -19.4784 ZZ= 144.6961 Eigenvalues: 22.3846 33.4586 158.8032 6 C Isotropic = 74.9883 Anisotropy = 112.6533 XX= 40.5732 YX= 18.2446 ZX= -28.1024 XY= 38.2974 YY= 45.6358 ZY= -9.2672 XZ= -27.1781 YZ= -17.6196 ZZ= 138.7558 Eigenvalues: 13.5658 61.3085 150.0905 7 C Isotropic = 139.4226 Anisotropy = 62.8551 XX= 168.6766 YX= 18.1516 ZX= -6.1063 XY= 29.9743 YY= 135.3800 ZY= -7.4834 XZ= 16.3498 YZ= -5.3313 ZZ= 114.2113 Eigenvalues: 109.3458 127.5960 181.3260 8 C Isotropic = 134.9169 Anisotropy = 26.5575 XX= 133.3988 YX= 6.9584 ZX= -6.6705 XY= 10.6623 YY= 148.3618 ZY= 5.3310 XZ= -7.8491 YZ= 6.2111 ZZ= 122.9899 Eigenvalues: 116.5148 135.6139 152.6218 9 C Isotropic = 136.3618 Anisotropy = 45.3413 XX= 145.5714 YX= 15.6574 ZX= 0.5087 XY= 15.4440 YY= 151.8085 ZY= -11.0700 XZ= -3.0444 YZ= -13.8503 ZZ= 111.7056 Eigenvalues: 107.8660 134.6302 166.5893 10 C Isotropic = 114.9518 Anisotropy = 30.3084 XX= 115.1271 YX= -7.5227 ZX= -7.6184 XY= -15.5060 YY= 127.6481 ZY= -11.6692 XZ= -9.0291 YZ= -8.1705 ZZ= 102.0802 Eigenvalues: 92.2982 117.3998 135.1574 11 N Isotropic = 199.9242 Anisotropy = 64.3910 XX= 227.4059 YX= 22.9282 ZX= 9.6201 XY= 39.0267 YY= 161.0372 ZY= 1.5708 XZ= 12.5254 YZ= -2.8909 ZZ= 211.3294 Eigenvalues: 148.4716 208.4495 242.8515 12 N Isotropic = 44.8146 Anisotropy = 347.9681 XX= -33.6914 YX= -27.1746 ZX= -90.6904 XY= -31.8370 YY= -68.5358 ZY= -75.1237 XZ= -91.9818 YZ= -76.9911 ZZ= 236.6711 Eigenvalues: -121.6445 -20.7050 276.7934 13 N Isotropic = 63.6780 Anisotropy = 337.4807 XX= -0.8556 YX= 29.5524 ZX= -72.9168 XY= 50.1535 YY= -67.3333 ZY= -53.1391 XZ= -73.9667 YZ= -49.7662 ZZ= 259.2231 Eigenvalues: -86.8698 -10.7612 288.6652 14 N Isotropic = 38.9224 Anisotropy = 349.1595 XX= -48.6628 YX= 97.9861 ZX= -70.7258 XY= 96.1606 YY= -79.9450 ZY= -41.3393 XZ= -67.5748 YZ= -37.9383 ZZ= 245.3751 Eigenvalues: -163.1989 8.2708 271.6954 15 N Isotropic = 122.2628 Anisotropy = 85.5166 XX= 77.7611 YX= 13.4529 ZX= -29.2812 XY= -8.9964 YY= 121.9522 ZY= -16.1598 XZ= -31.7849 YZ= -8.7810 ZZ= 167.0751 Eigenvalues: 68.2745 119.2400 179.2739 16 O Isotropic = 301.9251 Anisotropy = 43.4886 XX= 320.8501 YX= -0.2414 ZX= -19.8300 XY= 7.3167 YY= 298.0610 ZY= -8.9304 XZ= -19.1295 YZ= -5.7413 ZZ= 286.8642 Eigenvalues: 276.6897 298.1681 330.9175 17 O Isotropic = 262.7712 Anisotropy = 104.5555 XX= 263.6663 YX= 34.6249 ZX= 20.2698 XY= 41.5361 YY= 255.2606 ZY= 29.0367 XZ= 42.8396 YZ= 40.5235 ZZ= 269.3867 Eigenvalues: 220.0442 235.7945 332.4748 18 O Isotropic = 201.2776 Anisotropy = 79.6803 XX= 176.7756 YX= -15.8557 ZX= -26.3943 XY= -9.2519 YY= 177.4647 ZY= -10.0590 XZ= -11.9654 YZ= 8.3040 ZZ= 249.5926 Eigenvalues: 162.0373 187.3977 254.3978 19 O Isotropic = 276.2096 Anisotropy = 100.5095 XX= 226.7274 YX= -54.7101 ZX= 15.1829 XY= -39.1594 YY= 284.2398 ZY= -12.9116 XZ= -11.9427 YZ= -49.7499 ZZ= 317.6617 Eigenvalues: 198.7139 286.6990 343.2160 20 O Isotropic = 292.7749 Anisotropy = 49.0351 XX= 324.9416 YX= -4.9052 ZX= -3.5558 XY= 0.9886 YY= 312.0146 ZY= -18.8941 XZ= 6.3971 YZ= -14.8103 ZZ= 241.3686 Eigenvalues: 237.5442 315.3157 325.4650 21 O Isotropic = 250.0097 Anisotropy = 105.4681 XX= 255.1355 YX= -69.2579 ZX= -1.3662 XY= -69.0258 YY= 244.8358 ZY= -1.5016 XZ= -35.6185 YZ= -14.0886 ZZ= 250.0579 Eigenvalues: 176.0979 253.6094 320.3218 22 P Isotropic = 428.3009 Anisotropy = 212.8182 XX= 364.5895 YX= 0.5264 ZX= -28.1769 XY= -3.2098 YY= 366.4470 ZY= 48.3739 XZ= -11.2401 YZ= 59.7862 ZZ= 553.8660 Eigenvalues: 350.7660 363.9569 570.1797 23 H Isotropic = 23.2769 Anisotropy = 6.4999 XX= 25.0677 YX= -1.5911 ZX= 1.5252 XY= -1.3514 YY= 26.7115 ZY= 1.5576 XZ= 1.6150 YZ= 1.5342 ZZ= 18.0515 Eigenvalues: 17.3565 24.8641 27.6102 24 H Isotropic = 24.3977 Anisotropy = 5.3792 XX= 26.6039 YX= -0.8815 ZX= 1.4423 XY= 1.7741 YY= 27.3165 ZY= 1.6983 XZ= 1.8158 YZ= 1.0165 ZZ= 19.2728 Eigenvalues: 18.7477 26.4616 27.9839 25 H Isotropic = 27.1512 Anisotropy = 9.9350 XX= 26.6462 YX= -0.3973 ZX= 0.1951 XY= -1.3587 YY= 30.3422 ZY= -5.8853 XZ= 0.9103 YZ= -5.0787 ZZ= 24.4651 Eigenvalues: 21.1836 26.4954 33.7745 26 H Isotropic = 27.5606 Anisotropy = 7.0352 XX= 27.5763 YX= 2.0432 ZX= 0.4484 XY= 0.9879 YY= 30.3421 ZY= 3.8989 XZ= -1.4899 YZ= 2.9286 ZZ= 24.7635 Eigenvalues: 22.8695 27.5617 32.2508 27 H Isotropic = 27.8235 Anisotropy = 4.9851 XX= 29.0880 YX= 0.3802 ZX= 1.7650 XY= 0.1962 YY= 24.6871 ZY= 1.4297 XZ= 1.3986 YZ= 0.5904 ZZ= 29.6955 Eigenvalues: 24.4910 27.8326 31.1469 28 H Isotropic = 27.6512 Anisotropy = 4.3029 XX= 30.0120 YX= -1.1018 ZX= 2.6017 XY= 0.2367 YY= 25.1912 ZY= 0.9624 XZ= -0.4536 YZ= -2.2763 ZZ= 27.7505 Eigenvalues: 25.0262 27.4077 30.5198 29 H Isotropic = 28.0267 Anisotropy = 5.5322 XX= 31.3630 YX= 1.4585 ZX= 0.6106 XY= 0.0767 YY= 24.1685 ZY= 2.9959 XZ= -2.7143 YZ= 0.8824 ZZ= 28.5486 Eigenvalues: 23.2846 29.0806 31.7148 30 H Isotropic = 26.5338 Anisotropy = 3.6127 XX= 27.8412 YX= -1.9886 ZX= -2.0199 XY= -0.8280 YY= 24.2476 ZY= 1.2940 XZ= 1.5904 YZ= 2.1644 ZZ= 27.5125 Eigenvalues: 23.1811 27.4780 28.9422 31 H Isotropic = 27.4021 Anisotropy = 15.4239 XX= 35.3462 YX= -5.7086 ZX= 2.8330 XY= -3.4807 YY= 25.1126 ZY= -0.1573 XZ= 3.2938 YZ= -0.8082 ZZ= 21.7477 Eigenvalues: 20.9996 23.5221 37.6847 32 H Isotropic = 26.7242 Anisotropy = 13.5039 XX= 26.8010 YX= 2.0031 ZX= 2.8085 XY= 1.8625 YY= 34.0766 ZY= 3.7258 XZ= 2.8198 YZ= 3.8067 ZZ= 19.2952 Eigenvalues: 17.7865 26.6594 35.7268 33 H Isotropic = 28.6864 Anisotropy = 22.1090 XX= 40.5424 YX= -6.2461 ZX= -0.6515 XY= -5.9173 YY= 28.6367 ZY= 4.4597 XZ= -2.0427 YZ= 4.1163 ZZ= 16.8801 Eigenvalues: 15.4661 27.1674 43.4257 34 H Isotropic = 28.9090 Anisotropy = 19.4040 XX= 35.8228 YX= 7.3028 ZX= -5.4805 XY= 7.3012 YY= 25.3575 ZY= -2.2974 XZ= -5.7815 YZ= -2.4019 ZZ= 25.5466 Eigenvalues: 21.4909 23.3910 41.8450 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -76.93332 -19.17437 -19.16635 -19.16580 -19.15835 Alpha occ. eigenvalues -- -19.11269 -19.07795 -14.41366 -14.35692 -14.34270 Alpha occ. eigenvalues -- -14.33264 -14.32637 -10.30076 -10.28617 -10.26930 Alpha occ. eigenvalues -- -10.26747 -10.26727 -10.26530 -10.26311 -10.25976 Alpha occ. eigenvalues -- -10.25408 -10.22425 -6.72609 -4.85887 -4.85854 Alpha occ. eigenvalues -- -4.85728 -1.15091 -1.13684 -1.09712 -1.08201 Alpha occ. eigenvalues -- -1.07768 -1.05982 -1.03952 -0.99457 -0.98907 Alpha occ. eigenvalues -- -0.95208 -0.91343 -0.84253 -0.81451 -0.80687 Alpha occ. eigenvalues -- -0.74676 -0.70670 -0.69417 -0.68467 -0.65935 Alpha occ. eigenvalues -- -0.63276 -0.62366 -0.60520 -0.57976 -0.57686 Alpha occ. eigenvalues -- -0.56355 -0.54662 -0.54233 -0.52922 -0.52679 Alpha occ. eigenvalues -- -0.52555 -0.49589 -0.49270 -0.49057 -0.47583 Alpha occ. eigenvalues -- -0.46968 -0.45650 -0.45240 -0.44840 -0.44129 Alpha occ. eigenvalues -- -0.42236 -0.41662 -0.39759 -0.38866 -0.38379 Alpha occ. eigenvalues -- -0.37021 -0.36113 -0.35128 -0.34021 -0.33571 Alpha occ. eigenvalues -- -0.32377 -0.31397 -0.30251 -0.29904 -0.29682 Alpha occ. eigenvalues -- -0.29332 -0.28689 -0.27428 -0.26680 -0.24090 Alpha virt. eigenvalues -- -0.02555 0.00204 0.03685 0.04215 0.08386 Alpha virt. eigenvalues -- 0.09032 0.10085 0.11401 0.12198 0.13055 Alpha virt. eigenvalues -- 0.14237 0.15494 0.15668 0.15826 0.16280 Alpha virt. eigenvalues -- 0.16547 0.17509 0.17783 0.18518 0.19150 Alpha virt. eigenvalues -- 0.19594 0.20590 0.21540 0.22450 0.22755 Alpha virt. eigenvalues -- 0.24167 0.25629 0.26152 0.27203 0.28241 Alpha virt. eigenvalues -- 0.29418 0.30541 0.32819 0.35144 0.35548 Alpha virt. eigenvalues -- 0.37085 0.40105 0.40899 0.45547 0.45833 Alpha virt. eigenvalues -- 0.48238 0.53526 0.54221 0.56218 0.56776 Alpha virt. eigenvalues -- 0.61945 0.64661 0.65736 0.66717 0.68675 Alpha virt. eigenvalues -- 0.69901 0.71128 0.72015 0.72855 0.73415 Alpha virt. eigenvalues -- 0.74856 0.76134 0.76873 0.77315 0.78196 Alpha virt. eigenvalues -- 0.78604 0.79807 0.80576 0.82035 0.84020 Alpha virt. eigenvalues -- 0.84520 0.86631 0.86868 0.88219 0.89310 Alpha virt. eigenvalues -- 0.90495 0.93180 0.93535 0.93984 0.95622 Alpha virt. eigenvalues -- 0.96107 1.00302 1.00424 1.03179 1.04692 Alpha virt. eigenvalues -- 1.05104 1.05678 1.07176 1.07850 1.08820 Alpha virt. eigenvalues -- 1.09516 1.10872 1.11132 1.12597 1.14553 Alpha virt. eigenvalues -- 1.16173 1.17780 1.21352 1.22618 1.25003 Alpha virt. eigenvalues -- 1.28503 1.29492 1.33089 1.34784 1.36958 Alpha virt. eigenvalues -- 1.38418 1.39749 1.41202 1.43423 1.45834 Alpha virt. eigenvalues -- 1.47324 1.49304 1.53982 1.56057 1.58002 Alpha virt. eigenvalues -- 1.58418 1.59779 1.60891 1.61419 1.63276 Alpha virt. eigenvalues -- 1.65539 1.65928 1.67522 1.68834 1.69871 Alpha virt. eigenvalues -- 1.72251 1.74081 1.76883 1.78036 1.80749 Alpha virt. eigenvalues -- 1.85982 1.88089 1.89824 1.91797 1.94339 Alpha virt. eigenvalues -- 1.97218 2.00044 2.02432 2.04398 2.07292 Alpha virt. eigenvalues -- 2.07989 2.10328 2.10769 2.12706 2.14456 Alpha virt. eigenvalues -- 2.16615 2.19283 2.19967 2.21574 2.25154 Alpha virt. eigenvalues -- 2.25570 2.25935 2.28200 2.33905 2.37552 Alpha virt. eigenvalues -- 2.37972 2.38996 2.41697 2.43687 2.45917 Alpha virt. eigenvalues -- 2.50692 2.52363 2.54347 2.57001 2.58136 Alpha virt. eigenvalues -- 2.62372 2.63010 2.66012 2.69906 2.72108 Alpha virt. eigenvalues -- 2.74475 2.75368 2.76980 2.81357 2.83173 Alpha virt. eigenvalues -- 2.86944 2.89668 2.90822 2.99165 3.03744 Alpha virt. eigenvalues -- 3.13570 3.20462 3.21154 3.27999 3.30338 Alpha virt. eigenvalues -- 3.36154 3.46705 3.63162 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.299402 2 C 0.403467 3 C -0.053838 4 C 0.155116 5 C 0.638253 6 C 0.689256 7 C 0.014220 8 C 0.062811 9 C 0.029994 10 C 0.343239 11 N -0.624831 12 N -0.643354 13 N -0.669171 14 N -0.610480 15 N -0.877144 16 O -0.476006 17 O -0.485962 18 O -0.488745 19 O -0.562909 20 O -0.523104 21 O -0.529412 22 P 1.216043 23 H 0.183789 24 H 0.205144 25 H 0.202194 26 H 0.184049 27 H 0.216081 28 H 0.187583 29 H 0.203631 30 H 0.213375 31 H 0.258406 32 H 0.262642 33 H 0.270905 34 H 0.305358 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.483191 2 C 0.608610 3 C 0.332405 4 C 0.155116 5 C 0.638253 6 C 0.689256 7 C 0.230301 8 C 0.250394 9 C 0.233624 10 C 0.556614 11 N -0.103783 12 N -0.643354 13 N -0.669171 14 N -0.610480 15 N -0.877144 16 O -0.205101 17 O -0.180604 18 O -0.488745 19 O -0.562909 20 O -0.523104 21 O -0.529412 22 P 1.216043 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 8997.0832 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7014 Y= 2.0031 Z= -0.3800 Tot= 3.3844 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C10H12N5O6P1\MILO\20-Oct-2006\0 \\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\cAMP_3854\\0,1\C, 0,-1.8824570448,-3.9561765862,-0.1169889641\C,0,-2.727821308,0.1459208 045,1.0948436133\C,0,1.5424785361,3.0479566422,0.8399584699\C,0,-3.341 7652254,-1.8214316035,0.5648424188\C,0,-3.9755613595,-3.0430211587,0.2 490325421\C,0,-1.9481613272,-1.8299849344,0.4915893366\C,0,1.243079211 4,1.5589531261,0.873207644\C,0,0.6615264421,-0.4177845431,-0.368300148 2\C,0,1.3245707257,0.9607701703,-0.5328059622\C,0,-0.1723890602,-0.166 013998,0.9461684424\N,0,-5.3172047263,-3.1905349591,0.275229191\N,0,-3 .2131403958,-4.1026307216,-0.0893206818\N,0,-1.1558141373,-2.863101953 1,0.1547969634\N,0,-3.8134601145,-0.575772521,0.9415702589\N,0,-1.5619 335183,-0.5522157292,0.8305747032\O,0,1.5876012669,-1.4526275205,-0.18 85269453\O,0,4.7999345498,2.2987823751,-1.0286761521\O,0,2.7556612387, 3.2608067766,-2.3463308955\O,0,2.8738366538,3.1740414564,0.2842224286\ O,0,-0.0812043432,1.2147969809,1.2774702283\O,0,2.6671512291,0.9842747 549,-1.0214747429\P,0,3.2180932419,2.5120348248,-1.1586061222\H,0,-1.3 197107389,-4.8432799662,-0.398916615\H,0,-2.6956664947,1.18411721,1.39 19616446\H,0,1.5850523165,3.5002317893,1.8322387517\H,0,0.8166588699,3 .5916920844,0.2240592974\H,0,1.9833141358,1.0614966232,1.5175166874\H, 0,-0.013087923,-0.6237499627,-1.2077377396\H,0,0.6846781021,1.55689947 43,-1.1972299957\H,0,0.2977215452,-0.7688365488,1.7365848605\H,0,-5.71 94914031,-4.0831814649,0.0333361995\H,0,-5.9117245746,-2.4126820124,0. 5154814699\H,0,1.0420427345,-2.2627805933,-0.1238427399\H,0,5.24484274 52,2.6936160811,-1.7970687556\\Version=IA64L-G03RevC.02\State=1-A\HF=- 1445.8104671\RMSD=2.706e-09\Dipole=-1.1764301,-0.1083755,0.6141821\PG= C01 [X(C10H12N5O6P1)]\\@ THERE IS NO SCIENCE WITHOUT FANCY, NOR ART WITHOUT FACTS. -- VLADIMIR NABAKOV Job cpu time: 0 days 0 hours 1 minutes 32.8 seconds. File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 30 Scr= 1 Normal termination of Gaussian 03 at Fri Oct 20 20:44:11 2006.