Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-22772.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 22773. 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 4-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) --------------------------------- -------- CDP_3412 -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P -2.4154 -1.1766 -3.1258 P -0.0455 -1.4 -4.2254 O -1.4416 -1.7621 -4.0333 O -1.9664 -1.2671 -1.739 O -2.6796 0.1978 -3.4908 O 0.5053 -2.2457 -5.253 O 0.722 -1.5964 -3.019 O -0.9197 0.0774 3.9831 O -2.9838 -1.084 2.6344 O -0.2932 -0.3356 0.4764 O -3.6471 -1.9085 -3.2783 O 0.1071 -0.038 -4.6719 O 2.8223 -1.2681 1.6799 N 4.9531 2.5016 1.7099 N 1.4708 0.5762 1.7044 N 3.7819 0.626 1.7208 C -2.4573 -0.6372 -0.6663 C 0.2438 -0.1482 1.7933 C -1.6152 -0.8759 0.6079 C -0.9682 0.401 2.5954 C -2.1981 -0.179 1.862 C 2.6602 -0.0553 1.7069 C 3.812 1.9177 1.6766 C 1.4948 1.9131 1.5805 C 2.6441 2.6218 1.5869 H -2.9003 0.4111 -4.3146 H 0.5209 -3.1193 -5.1485 H 1.5555 -1.3207 -2.9715 H -0.1314 0.5471 4.3272 H -3.7046 -1.3648 2.0306 H 5.7417 1.9993 1.6802 H 5.0036 3.4342 1.7662 H -3.4801 -0.9767 -0.4749 H -2.4768 0.4438 -0.8395 H 0.4218 -1.1444 2.2242 H -1.5301 -1.9569 0.776 H -1.0403 1.4888 2.5508 H -2.8669 0.644 1.5882 H 0.6634 2.4451 1.475 H 2.6371 3.6146 1.5149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4542 estimate D2E/DX2 ! ! R2 R(1,4) 1.4605 estimate D2E/DX2 ! ! R3 R(1,5) 1.4464 estimate D2E/DX2 ! ! R4 R(1,11) 1.4408 estimate D2E/DX2 ! ! R5 R(2,3) 1.455 estimate D2E/DX2 ! ! R6 R(2,6) 1.4403 estimate D2E/DX2 ! ! R7 R(2,7) 1.4433 estimate D2E/DX2 ! ! R8 R(2,12) 1.4414 estimate D2E/DX2 ! ! R9 R(4,17) 1.3373 estimate D2E/DX2 ! ! R10 R(5,26) 0.8791 estimate D2E/DX2 ! ! R11 R(6,27) 0.88 estimate D2E/DX2 ! ! R12 R(7,28) 0.8792 estimate D2E/DX2 ! ! R13 R(8,20) 1.4258 estimate D2E/DX2 ! ! R14 R(8,29) 0.98 estimate D2E/DX2 ! ! R15 R(9,21) 1.4258 estimate D2E/DX2 ! ! R16 R(9,30) 0.9813 estimate D2E/DX2 ! ! R17 R(10,18) 1.4345 estimate D2E/DX2 ! ! R18 R(10,19) 1.4342 estimate D2E/DX2 ! ! R19 R(13,22) 1.2239 estimate D2E/DX2 ! ! R20 R(14,23) 1.2822 estimate D2E/DX2 ! ! R21 R(14,31) 0.9355 estimate D2E/DX2 ! ! R22 R(14,32) 0.9357 estimate D2E/DX2 ! ! R23 R(15,18) 1.4277 estimate D2E/DX2 ! ! R24 R(15,22) 1.3467 estimate D2E/DX2 ! ! R25 R(15,24) 1.3428 estimate D2E/DX2 ! ! R26 R(16,22) 1.3125 estimate D2E/DX2 ! ! R27 R(16,23) 1.2928 estimate D2E/DX2 ! ! R28 R(17,19) 1.5459 estimate D2E/DX2 ! ! R29 R(17,33) 1.0945 estimate D2E/DX2 ! ! R30 R(17,34) 1.095 estimate D2E/DX2 ! ! R31 R(18,20) 1.5537 estimate D2E/DX2 ! ! R32 R(18,35) 1.0999 estimate D2E/DX2 ! ! R33 R(19,21) 1.5486 estimate D2E/DX2 ! ! R34 R(19,36) 1.0973 estimate D2E/DX2 ! ! R35 R(20,21) 1.545 estimate D2E/DX2 ! ! R36 R(20,37) 1.0911 estimate D2E/DX2 ! ! R37 R(21,38) 1.0953 estimate D2E/DX2 ! ! R38 R(23,25) 1.3667 estimate D2E/DX2 ! ! R39 R(24,25) 1.3503 estimate D2E/DX2 ! ! R40 R(24,39) 0.9927 estimate D2E/DX2 ! ! R41 R(25,40) 0.9954 estimate D2E/DX2 ! ! A1 A(3,1,4) 111.208 estimate D2E/DX2 ! ! A2 A(3,1,5) 110.3303 estimate D2E/DX2 ! ! A3 A(3,1,11) 107.5704 estimate D2E/DX2 ! ! A4 A(4,1,5) 110.7728 estimate D2E/DX2 ! ! A5 A(4,1,11) 109.3801 estimate D2E/DX2 ! ! A6 A(5,1,11) 107.4474 estimate D2E/DX2 ! ! A7 A(3,2,6) 108.3606 estimate D2E/DX2 ! ! A8 A(3,2,7) 111.4703 estimate D2E/DX2 ! ! A9 A(3,2,12) 112.1867 estimate D2E/DX2 ! ! A10 A(6,2,7) 108.246 estimate D2E/DX2 ! ! A11 A(6,2,12) 107.0568 estimate D2E/DX2 ! ! A12 A(7,2,12) 109.3422 estimate D2E/DX2 ! ! A13 A(1,3,2) 128.6619 estimate D2E/DX2 ! ! A14 A(1,4,17) 128.2882 estimate D2E/DX2 ! ! A15 A(1,5,26) 120.8563 estimate D2E/DX2 ! ! A16 A(2,6,27) 120.3289 estimate D2E/DX2 ! ! A17 A(2,7,28) 120.4393 estimate D2E/DX2 ! ! A18 A(20,8,29) 105.0894 estimate D2E/DX2 ! ! A19 A(21,9,30) 104.659 estimate D2E/DX2 ! ! A20 A(18,10,19) 108.0659 estimate D2E/DX2 ! ! A21 A(23,14,31) 120.323 estimate D2E/DX2 ! ! A22 A(23,14,32) 120.2303 estimate D2E/DX2 ! ! A23 A(31,14,32) 119.4466 estimate D2E/DX2 ! ! A24 A(18,15,22) 121.4016 estimate D2E/DX2 ! ! A25 A(18,15,24) 121.7536 estimate D2E/DX2 ! ! A26 A(22,15,24) 116.824 estimate D2E/DX2 ! ! A27 A(22,16,23) 122.5605 estimate D2E/DX2 ! ! A28 A(4,17,19) 112.8592 estimate D2E/DX2 ! ! A29 A(4,17,33) 109.7055 estimate D2E/DX2 ! ! A30 A(4,17,34) 110.1615 estimate D2E/DX2 ! ! A31 A(19,17,33) 108.4821 estimate D2E/DX2 ! ! A32 A(19,17,34) 107.0092 estimate D2E/DX2 ! ! A33 A(33,17,34) 108.4961 estimate D2E/DX2 ! ! A34 A(10,18,15) 109.321 estimate D2E/DX2 ! ! A35 A(10,18,20) 103.185 estimate D2E/DX2 ! ! A36 A(10,18,35) 107.5725 estimate D2E/DX2 ! ! A37 A(15,18,20) 121.5493 estimate D2E/DX2 ! ! A38 A(15,18,35) 110.1742 estimate D2E/DX2 ! ! A39 A(20,18,35) 104.1316 estimate D2E/DX2 ! ! A40 A(10,19,17) 111.616 estimate D2E/DX2 ! ! A41 A(10,19,21) 104.5767 estimate D2E/DX2 ! ! A42 A(10,19,36) 108.2819 estimate D2E/DX2 ! ! A43 A(17,19,21) 113.1398 estimate D2E/DX2 ! ! A44 A(17,19,36) 108.7016 estimate D2E/DX2 ! ! A45 A(21,19,36) 110.3933 estimate D2E/DX2 ! ! A46 A(8,20,18) 113.3104 estimate D2E/DX2 ! ! A47 A(8,20,21) 113.8225 estimate D2E/DX2 ! ! A48 A(8,20,37) 105.564 estimate D2E/DX2 ! ! A49 A(18,20,21) 104.0771 estimate D2E/DX2 ! ! A50 A(18,20,37) 112.5109 estimate D2E/DX2 ! ! A51 A(21,20,37) 107.5939 estimate D2E/DX2 ! ! A52 A(9,21,19) 111.1297 estimate D2E/DX2 ! ! A53 A(9,21,20) 114.822 estimate D2E/DX2 ! ! A54 A(9,21,38) 106.0144 estimate D2E/DX2 ! ! A55 A(19,21,20) 104.698 estimate D2E/DX2 ! ! A56 A(19,21,38) 111.4414 estimate D2E/DX2 ! ! A57 A(20,21,38) 108.8252 estimate D2E/DX2 ! ! A58 A(13,22,15) 125.5656 estimate D2E/DX2 ! ! A59 A(13,22,16) 113.6679 estimate D2E/DX2 ! ! A60 A(15,22,16) 120.76 estimate D2E/DX2 ! ! A61 A(14,23,16) 118.3473 estimate D2E/DX2 ! ! A62 A(14,23,25) 121.8427 estimate D2E/DX2 ! ! A63 A(16,23,25) 119.8083 estimate D2E/DX2 ! ! A64 A(15,24,25) 122.5011 estimate D2E/DX2 ! ! A65 A(15,24,39) 121.8972 estimate D2E/DX2 ! ! A66 A(25,24,39) 115.6014 estimate D2E/DX2 ! ! A67 A(23,25,24) 117.2118 estimate D2E/DX2 ! ! A68 A(23,25,40) 121.6405 estimate D2E/DX2 ! ! A69 A(24,25,40) 121.1411 estimate D2E/DX2 ! ! D1 D(4,1,3,2) -58.5153 estimate D2E/DX2 ! ! D2 D(5,1,3,2) 64.8155 estimate D2E/DX2 ! ! D3 D(11,1,3,2) -178.2662 estimate D2E/DX2 ! ! D4 D(3,1,4,17) 166.6199 estimate D2E/DX2 ! ! D5 D(5,1,4,17) 43.5426 estimate D2E/DX2 ! ! D6 D(11,1,4,17) -74.7107 estimate D2E/DX2 ! ! D7 D(3,1,5,26) 51.8566 estimate D2E/DX2 ! ! D8 D(4,1,5,26) 175.4401 estimate D2E/DX2 ! ! D9 D(11,1,5,26) -65.138 estimate D2E/DX2 ! ! D10 D(6,2,3,1) -178.8302 estimate D2E/DX2 ! ! D11 D(7,2,3,1) 62.1556 estimate D2E/DX2 ! ! D12 D(12,2,3,1) -60.8531 estimate D2E/DX2 ! ! D13 D(3,2,6,27) -60.3877 estimate D2E/DX2 ! ! D14 D(7,2,6,27) 60.6421 estimate D2E/DX2 ! ! D15 D(12,2,6,27) 178.413 estimate D2E/DX2 ! ! D16 D(3,2,7,28) -172.2968 estimate D2E/DX2 ! ! D17 D(6,2,7,28) 68.6207 estimate D2E/DX2 ! ! D18 D(12,2,7,28) -47.6777 estimate D2E/DX2 ! ! D19 D(1,4,17,19) -173.7925 estimate D2E/DX2 ! ! D20 D(1,4,17,33) 65.1151 estimate D2E/DX2 ! ! D21 D(1,4,17,34) -54.2566 estimate D2E/DX2 ! ! D22 D(29,8,20,18) 64.6381 estimate D2E/DX2 ! ! D23 D(29,8,20,21) -176.6923 estimate D2E/DX2 ! ! D24 D(29,8,20,37) -58.9191 estimate D2E/DX2 ! ! D25 D(30,9,21,19) -60.6869 estimate D2E/DX2 ! ! D26 D(30,9,21,20) -179.2712 estimate D2E/DX2 ! ! D27 D(30,9,21,38) 60.5543 estimate D2E/DX2 ! ! D28 D(19,10,18,15) -171.1533 estimate D2E/DX2 ! ! D29 D(19,10,18,20) -40.4902 estimate D2E/DX2 ! ! D30 D(19,10,18,35) 69.2177 estimate D2E/DX2 ! ! D31 D(18,10,19,17) 159.1967 estimate D2E/DX2 ! ! D32 D(18,10,19,21) 36.5264 estimate D2E/DX2 ! ! D33 D(18,10,19,36) -81.1905 estimate D2E/DX2 ! ! D34 D(31,14,23,16) 6.0111 estimate D2E/DX2 ! ! D35 D(31,14,23,25) -173.5139 estimate D2E/DX2 ! ! D36 D(32,14,23,16) -173.8433 estimate D2E/DX2 ! ! D37 D(32,14,23,25) 6.6317 estimate D2E/DX2 ! ! D38 D(22,15,18,10) -97.038 estimate D2E/DX2 ! ! D39 D(22,15,18,20) 143.0347 estimate D2E/DX2 ! ! D40 D(22,15,18,35) 20.9744 estimate D2E/DX2 ! ! D41 D(24,15,18,10) 81.2497 estimate D2E/DX2 ! ! D42 D(24,15,18,20) -38.6777 estimate D2E/DX2 ! ! D43 D(24,15,18,35) -160.7379 estimate D2E/DX2 ! ! D44 D(18,15,22,13) 5.879 estimate D2E/DX2 ! ! D45 D(18,15,22,16) -175.1083 estimate D2E/DX2 ! ! D46 D(24,15,22,13) -172.4894 estimate D2E/DX2 ! ! D47 D(24,15,22,16) 6.5233 estimate D2E/DX2 ! ! D48 D(18,15,24,25) 175.3636 estimate D2E/DX2 ! ! D49 D(18,15,24,39) -4.8299 estimate D2E/DX2 ! ! D50 D(22,15,24,25) -6.2742 estimate D2E/DX2 ! ! D51 D(22,15,24,39) 173.5323 estimate D2E/DX2 ! ! D52 D(23,16,22,13) 176.1729 estimate D2E/DX2 ! ! D53 D(23,16,22,15) -2.9502 estimate D2E/DX2 ! ! D54 D(22,16,23,14) 179.2222 estimate D2E/DX2 ! ! D55 D(22,16,23,25) -1.2429 estimate D2E/DX2 ! ! D56 D(4,17,19,10) 63.8486 estimate D2E/DX2 ! ! D57 D(4,17,19,21) -178.5228 estimate D2E/DX2 ! ! D58 D(4,17,19,36) -55.516 estimate D2E/DX2 ! ! D59 D(33,17,19,10) -174.3663 estimate D2E/DX2 ! ! D60 D(33,17,19,21) -56.7377 estimate D2E/DX2 ! ! D61 D(33,17,19,36) 66.2691 estimate D2E/DX2 ! ! D62 D(34,17,19,10) -57.4915 estimate D2E/DX2 ! ! D63 D(34,17,19,21) 60.1371 estimate D2E/DX2 ! ! D64 D(34,17,19,36) -176.8561 estimate D2E/DX2 ! ! D65 D(10,18,20,8) 151.5738 estimate D2E/DX2 ! ! D66 D(10,18,20,21) 27.4163 estimate D2E/DX2 ! ! D67 D(10,18,20,37) -88.7675 estimate D2E/DX2 ! ! D68 D(15,18,20,8) -85.5655 estimate D2E/DX2 ! ! D69 D(15,18,20,21) 150.2771 estimate D2E/DX2 ! ! D70 D(15,18,20,37) 34.0932 estimate D2E/DX2 ! ! D71 D(35,18,20,8) 39.3177 estimate D2E/DX2 ! ! D72 D(35,18,20,21) -84.8397 estimate D2E/DX2 ! ! D73 D(35,18,20,37) 158.9764 estimate D2E/DX2 ! ! D74 D(10,19,21,9) -141.4509 estimate D2E/DX2 ! ! D75 D(10,19,21,20) -16.9334 estimate D2E/DX2 ! ! D76 D(10,19,21,38) 100.5453 estimate D2E/DX2 ! ! D77 D(17,19,21,9) 96.8762 estimate D2E/DX2 ! ! D78 D(17,19,21,20) -138.6063 estimate D2E/DX2 ! ! D79 D(17,19,21,38) -21.1277 estimate D2E/DX2 ! ! D80 D(36,19,21,9) -25.189 estimate D2E/DX2 ! ! D81 D(36,19,21,20) 99.3285 estimate D2E/DX2 ! ! D82 D(36,19,21,38) -143.1929 estimate D2E/DX2 ! ! D83 D(8,20,21,9) -8.033 estimate D2E/DX2 ! ! D84 D(8,20,21,19) -130.1693 estimate D2E/DX2 ! ! D85 D(8,20,21,38) 110.5755 estimate D2E/DX2 ! ! D86 D(18,20,21,9) 115.7931 estimate D2E/DX2 ! ! D87 D(18,20,21,19) -6.3432 estimate D2E/DX2 ! ! D88 D(18,20,21,38) -125.5983 estimate D2E/DX2 ! ! D89 D(37,20,21,9) -124.6295 estimate D2E/DX2 ! ! D90 D(37,20,21,19) 113.2342 estimate D2E/DX2 ! ! D91 D(37,20,21,38) -6.0209 estimate D2E/DX2 ! ! D92 D(14,23,25,24) -178.9532 estimate D2E/DX2 ! ! D93 D(14,23,25,40) 1.9718 estimate D2E/DX2 ! ! D94 D(16,23,25,24) 1.5286 estimate D2E/DX2 ! ! D95 D(16,23,25,40) -177.5464 estimate D2E/DX2 ! ! D96 D(15,24,25,23) 2.3625 estimate D2E/DX2 ! ! D97 D(15,24,25,40) -178.5575 estimate D2E/DX2 ! ! D98 D(39,24,25,23) -177.4553 estimate D2E/DX2 ! ! D99 D(39,24,25,40) 1.6246 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 219 maximum allowed number of steps= 240. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.622109 0.000000 3 O 1.454185 1.455031 0.000000 4 O 1.460481 3.144790 2.405047 0.000000 5 O 1.446375 3.167189 2.380789 2.392361 0.000000 6 O 3.768082 1.440330 2.347756 4.406263 4.384020 7 O 3.167162 1.443271 2.395292 2.995719 3.874614 8 O 7.371980 8.386084 8.241287 5.970401 7.679253 9 O 5.788917 7.469292 6.877240 4.493913 6.265271 10 O 4.264605 4.827134 4.867352 2.928359 4.660268 11 O 1.440840 3.758603 2.335741 2.367613 2.327598 12 O 3.170148 1.441420 2.403914 3.796313 3.035835 13 O 7.108912 6.566144 7.146015 5.883921 7.691288 14 N 9.550285 8.685406 9.594565 8.601017 9.519080 15 N 6.442491 6.431723 6.846234 5.202798 6.660263 16 N 8.071272 7.356015 8.130046 6.971155 8.312347 17 C 2.518303 4.366444 3.692389 1.337326 2.953717 18 C 5.685639 6.154303 6.276505 4.314402 6.048776 19 C 3.830308 5.108760 4.728237 2.405061 4.368652 20 C 6.108628 7.114653 6.988760 4.750367 6.325505 21 C 5.091225 6.571223 6.150858 3.768932 5.387605 22 C 7.097466 6.657418 7.258638 5.894753 7.456112 23 C 8.450932 7.792371 8.587444 7.429615 8.473544 24 C 6.854573 6.859856 7.324226 5.754360 6.788664 25 C 7.888975 7.562516 8.215727 6.887805 7.746005 26 H 2.041853 3.382000 2.632439 3.212824 0.879120 27 H 4.060450 2.031973 2.633832 4.608904 4.898400 28 H 3.976509 2.035130 3.210119 3.731717 4.528972 29 H 7.983421 8.771861 8.771943 6.592217 8.230216 30 H 5.318451 7.247606 6.484589 4.152200 5.829082 31 H 9.986103 8.939968 9.919275 9.042959 10.045045 32 H 10.011628 9.206637 10.108231 9.108762 9.856059 33 H 2.863707 5.103128 4.175470 1.993381 3.334052 34 H 2.802969 4.557975 4.017212 1.999197 2.670400 35 H 6.055844 6.471556 6.558210 4.628770 6.639383 36 H 4.076355 5.246730 4.814057 2.644127 4.916265 37 H 6.420206 7.433147 7.353895 5.182184 6.391785 38 H 5.073483 6.777623 6.278699 3.941251 5.102001 39 H 6.615367 6.912445 7.243820 5.570105 6.394152 40 H 8.367763 8.080446 8.736545 7.457283 8.062187 6 7 8 9 10 6 O 0.000000 7 O 2.336516 0.000000 8 O 9.629796 7.384185 0.000000 9 O 8.702554 6.779118 2.725500 0.000000 10 O 6.091971 3.852021 3.586086 3.529362 0.000000 11 O 4.610376 4.387901 8.006899 6.006645 5.274508 12 O 2.317365 2.353464 8.716459 8.001862 5.172407 13 O 7.374910 5.157393 4.595396 5.886914 3.467609 14 N 9.528996 7.553695 6.747886 8.758174 6.090557 15 N 7.569724 5.252752 3.340025 4.844030 2.334750 16 N 8.222935 6.063642 5.246333 7.038001 4.368025 17 C 5.692283 4.069792 4.948918 3.372159 2.465777 18 C 7.356510 5.048187 2.489950 3.464184 1.434473 19 C 6.381459 4.374475 3.575539 2.454195 1.434190 20 C 8.412705 6.194180 1.425756 2.503875 2.342726 21 C 7.886878 5.861755 2.489802 1.425816 2.360732 22 C 7.607999 5.335329 4.244335 5.811473 3.211739 23 C 8.734273 6.629152 5.576346 7.490693 4.834305 24 C 8.060487 5.836884 3.869379 5.491008 3.077764 25 C 8.663213 6.534676 4.991635 6.819345 4.313601 26 H 4.420101 4.339319 8.537327 7.108509 5.505289 27 H 0.879966 2.625726 9.781633 8.774902 6.328605 28 H 2.676525 0.879198 7.513172 7.217159 4.034368 29 H 9.999268 7.699970 0.980020 3.696247 3.953985 30 H 8.458728 6.719143 3.694302 0.981313 3.887472 31 H 9.670014 7.759441 7.305566 9.303311 6.581862 32 H 10.087871 8.157032 7.160184 9.217725 6.628051 33 H 6.350119 4.951173 5.247908 3.150488 3.387080 34 H 5.967019 4.375495 5.080972 3.828734 2.665927 35 H 7.558330 5.271202 2.527083 3.430747 2.054309 36 H 6.369859 4.427634 3.846616 2.515720 2.061139 37 H 8.788325 6.606575 2.014467 3.225443 2.861770 38 H 8.156232 6.255069 3.138179 2.023409 2.969789 39 H 8.203328 6.044269 3.795099 5.205845 3.105572 40 H 9.202834 7.167871 5.590583 7.411116 5.026850 11 12 13 14 15 11 O 0.000000 12 O 4.419831 0.000000 13 O 8.176001 7.016468 0.000000 14 N 10.876330 8.405989 4.330340 0.000000 15 N 7.562667 6.549360 2.286612 3.979147 0.000000 16 N 9.306166 7.403490 2.123704 2.211267 2.311695 17 C 3.139167 4.793748 5.811787 8.391211 4.745791 18 C 6.630150 6.467584 2.813485 5.404249 1.427651 19 C 4.505267 5.616465 4.581966 7.467562 3.582499 20 C 6.856431 7.359527 4.241689 6.344953 2.602556 21 C 5.613685 6.930056 5.140400 7.638613 3.749132 22 C 8.250370 6.870787 1.223883 3.434405 1.346652 23 C 9.738019 7.606214 3.335991 1.282247 2.698446 24 C 8.040628 6.695148 3.448503 3.510401 1.342844 25 C 9.152758 7.258339 3.895090 2.315396 2.361127 26 H 2.648051 3.061668 8.455879 10.116357 7.440574 27 H 4.726088 3.145280 7.439787 9.913454 7.843549 28 H 5.244681 2.575760 4.821107 6.933193 5.046726 29 H 8.731194 9.021254 4.362051 6.043382 3.073593 30 H 5.336978 7.823871 6.537030 9.487237 5.537026 31 H 11.314026 8.732038 4.381643 0.935456 4.501820 32 H 11.350156 8.802330 5.184317 0.935662 4.544520 33 H 2.958917 5.600355 6.666958 9.380340 5.627811 34 H 3.584782 4.647145 6.112155 8.120184 4.698138 35 H 6.886022 6.991377 2.464541 5.838707 2.081119 36 H 4.573990 6.003517 4.498318 7.923527 4.035334 37 H 7.232943 7.470946 4.824795 6.136263 2.802651 38 H 5.550387 6.964097 6.002627 8.038525 4.339786 39 H 7.754231 6.652792 4.300080 4.296498 2.048733 40 H 9.642125 7.617013 4.888996 2.576946 3.260068 16 17 18 19 20 16 N 0.000000 17 C 6.798642 0.000000 18 C 3.622540 3.685742 0.000000 19 C 5.711649 1.545864 2.321767 0.000000 20 C 4.835184 3.732823 1.553682 2.449334 0.000000 21 C 6.035591 2.582524 2.443060 1.548615 1.544969 22 C 1.312469 5.670934 2.419728 4.490015 3.763367 23 C 1.292806 7.163855 4.124756 6.196840 5.098518 24 C 2.628143 5.212603 2.420587 4.289122 3.063142 25 C 2.301247 6.459278 3.671095 5.597677 4.358639 26 H 9.006888 3.821685 6.892360 5.247748 7.175041 27 H 8.476360 5.926265 7.555978 6.536965 8.635851 28 H 5.546546 4.678000 5.079235 4.802425 6.350094 29 H 4.702495 5.634485 2.654217 4.249680 1.928914 30 H 7.752867 3.059155 4.138392 2.574624 3.305289 31 H 2.393411 8.926410 5.903512 7.971235 6.958082 32 H 3.062776 8.840723 5.957350 7.982928 6.749094 33 H 7.754121 1.094538 4.438308 2.158812 4.199338 34 H 6.764589 1.094961 3.831940 2.139843 3.751832 35 H 3.831188 4.111138 1.099897 2.614170 2.111433 36 H 5.981753 2.163686 2.730021 1.097297 3.030782 37 H 4.968595 4.108223 2.214156 3.114029 1.091099 38 H 6.650146 2.625265 3.216536 2.199508 2.162999 39 H 3.618644 4.881035 2.646240 4.119821 2.845305 40 H 3.206975 6.984866 4.468115 6.250544 4.949030 21 22 23 24 25 21 C 0.000000 22 C 4.862349 0.000000 23 C 6.368032 2.284795 0.000000 24 C 4.253661 2.291011 2.319196 0.000000 25 C 5.600630 2.679836 1.366672 1.350254 0.000000 26 H 6.244333 8.209455 9.122461 7.505006 8.393764 27 H 8.073750 7.807766 9.098610 8.458899 9.101309 28 H 6.225409 4.970817 6.097857 5.584071 6.124326 29 H 3.297830 3.875808 4.945162 3.472009 4.417808 30 H 1.924601 6.506170 8.209714 6.162871 7.509716 31 H 8.235197 3.703746 1.931428 4.248945 3.160908 32 H 8.057846 4.203766 1.930728 3.828826 2.501876 33 H 2.782256 6.581224 8.135184 6.109439 7.396354 34 H 2.786334 5.755174 6.931966 4.877381 6.070809 35 H 2.815504 2.542474 4.601063 3.303632 4.419166 36 H 2.187818 4.694813 6.660453 4.977363 6.248680 37 H 2.143946 4.097574 4.949040 2.747407 3.973361 38 H 1.095257 5.572427 6.799841 4.542587 5.855153 39 H 3.901776 3.208269 3.198824 0.992663 1.991712 40 H 6.155570 3.674992 2.070267 2.050428 0.995432 26 27 28 29 30 26 H 0.000000 27 H 4.986354 0.000000 28 H 4.965602 3.007439 0.000000 29 H 9.075572 10.181202 7.720449 0.000000 30 H 6.637943 8.513084 7.258898 4.658057 0.000000 31 H 10.636925 10.004397 7.084136 6.603696 10.033570 32 H 10.420504 10.528819 7.546143 6.423573 9.946510 33 H 4.123767 6.514697 5.631040 6.049456 2.545300 34 H 3.500963 6.344239 4.890637 5.675065 3.607770 35 H 7.497455 7.633266 5.320870 2.754961 4.136814 36 H 5.779194 6.376321 4.895859 4.564800 2.579351 37 H 7.194078 9.107752 6.717683 2.206467 3.938545 38 H 5.907487 8.427499 6.648950 3.872269 2.220976 39 H 7.096237 8.651798 5.894782 3.516981 5.822667 40 H 8.654957 9.706936 6.756836 4.998318 8.079451 31 32 33 34 35 31 H 0.000000 32 H 1.615898 0.000000 33 H 9.926864 9.820984 0.000000 34 H 8.735686 8.466909 1.776897 0.000000 35 H 6.203235 6.493553 4.747430 4.506719 0.000000 36 H 8.327555 8.528405 2.515560 3.044576 2.562685 37 H 6.856681 6.397570 4.602844 3.827492 3.029546 38 H 8.715119 8.352345 2.694265 2.466979 3.797159 39 H 5.101958 4.460992 5.716591 4.384401 3.674804 40 H 3.503578 2.386633 7.903131 6.461358 5.297050 36 37 38 39 40 36 H 0.000000 37 H 3.906746 0.000000 38 H 3.035026 2.230864 0.000000 39 H 4.967660 2.230347 3.964819 0.000000 40 H 6.996652 4.372115 6.254906 2.294518 0.000000 Framework group C1[X(C9H15N3O11P2)] Deg. of freedom 114 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.447118 0.622200 0.347115 2 15 0 3.245441 -1.916757 -0.276166 3 8 0 3.891541 -0.613045 -0.278434 4 8 0 2.132278 1.021614 -0.147525 5 8 0 3.432136 0.479536 1.786359 6 8 0 4.078271 -2.837124 -1.006829 7 8 0 1.954233 -1.867551 -0.919119 8 8 0 -3.447552 3.135368 -0.355458 9 8 0 -0.969197 4.240913 -0.608205 10 8 0 -0.782459 0.741991 -0.185037 11 8 0 4.410097 1.644198 0.024296 12 8 0 3.095742 -2.447746 1.055500 13 8 0 -2.988642 -1.068036 -2.155029 14 7 0 -5.267365 -3.257983 0.805275 15 7 0 -2.935677 -0.152002 -0.060591 16 7 0 -4.099984 -2.062295 -0.642916 17 6 0 1.302645 1.942438 0.354706 18 6 0 -2.172946 0.997611 -0.427766 19 6 0 -0.066567 1.972024 -0.362287 20 6 0 -2.403374 2.376526 0.250043 21 6 0 -1.019419 3.060640 0.190159 22 6 0 -3.319511 -1.061297 -0.976738 23 6 0 -4.492859 -2.262988 0.572288 24 6 0 -3.275482 -0.396656 1.215303 25 6 0 -4.072215 -1.427833 1.568966 26 1 0 4.139467 0.185455 2.217696 27 1 0 4.265888 -2.690247 -1.853923 28 1 0 1.418054 -2.563930 -0.895501 29 1 0 -4.263942 2.616313 -0.198842 30 1 0 -0.036128 4.539498 -0.551601 31 1 0 -5.469668 -3.868256 0.125777 32 1 0 -5.636600 -3.378324 1.656537 33 1 0 1.758729 2.934046 0.272756 34 1 0 1.106135 1.736783 1.412075 35 1 0 -2.290193 1.203417 -1.501857 36 1 0 0.101856 2.120569 -1.436358 37 1 0 -2.680396 2.284149 1.301339 38 1 0 -0.732877 3.367661 1.201703 39 1 0 -2.952162 0.171423 1.962385 40 1 0 -4.328575 -1.577990 2.519028 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2589695 0.1143390 0.0877179 413 basis functions, 808 primitive gaussians, 413 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2896.2156059018 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -2026.25446258 A.U. after 15 cycles Convg = 0.6285D-08 -V/T = 2.0044 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.22632 -77.22563 -19.23554 -19.20609 -19.20076 Alpha occ. eigenvalues -- -19.19714 -19.19034 -19.16923 -19.16691 -19.16310 Alpha occ. eigenvalues -- -19.07500 -19.06397 -19.05142 -14.41124 -14.36200 Alpha occ. eigenvalues -- -14.29313 -10.29043 -10.28419 -10.27617 -10.26873 Alpha occ. eigenvalues -- -10.26767 -10.26478 -10.25961 -10.25835 -10.19531 Alpha occ. eigenvalues -- -6.68809 -6.68664 -4.85196 -4.85103 -4.85100 Alpha occ. eigenvalues -- -4.84949 -4.84727 -4.84570 -1.23142 -1.17368 Alpha occ. eigenvalues -- -1.13614 -1.11579 -1.11450 -1.08092 -1.05339 Alpha occ. eigenvalues -- -1.03866 -1.02868 -1.00190 -0.97374 -0.95331 Alpha occ. eigenvalues -- -0.93730 -0.89861 -0.81770 -0.80653 -0.78113 Alpha occ. eigenvalues -- -0.75731 -0.73217 -0.70511 -0.68487 -0.66982 Alpha occ. eigenvalues -- -0.66547 -0.66153 -0.63938 -0.61222 -0.60892 Alpha occ. eigenvalues -- -0.58930 -0.57392 -0.56191 -0.55098 -0.54017 Alpha occ. eigenvalues -- -0.53475 -0.53128 -0.51000 -0.50015 -0.49723 Alpha occ. eigenvalues -- -0.48658 -0.48353 -0.47700 -0.46591 -0.46363 Alpha occ. eigenvalues -- -0.46277 -0.44618 -0.44447 -0.44222 -0.43292 Alpha occ. eigenvalues -- -0.41077 -0.40259 -0.39843 -0.38996 -0.38586 Alpha occ. eigenvalues -- -0.38167 -0.37783 -0.36497 -0.36283 -0.34862 Alpha occ. eigenvalues -- -0.34794 -0.33672 -0.32629 -0.29777 -0.28032 Alpha occ. eigenvalues -- -0.27494 -0.27410 -0.26677 -0.26600 -0.26295 Alpha occ. eigenvalues -- -0.25987 -0.25015 -0.22603 -0.22465 Alpha virt. eigenvalues -- -0.04265 0.02150 0.03395 0.04201 0.06113 Alpha virt. eigenvalues -- 0.06916 0.07586 0.07816 0.08645 0.09015 Alpha virt. eigenvalues -- 0.11020 0.11446 0.11875 0.12918 0.13582 Alpha virt. eigenvalues -- 0.14240 0.14820 0.15213 0.15790 0.16647 Alpha virt. eigenvalues -- 0.17062 0.17702 0.18728 0.19908 0.20711 Alpha virt. eigenvalues -- 0.20806 0.21234 0.21971 0.22548 0.23956 Alpha virt. eigenvalues -- 0.24672 0.25180 0.26615 0.27021 0.27865 Alpha virt. eigenvalues -- 0.29043 0.30260 0.32098 0.32530 0.34276 Alpha virt. eigenvalues -- 0.35764 0.36274 0.37010 0.37852 0.38315 Alpha virt. eigenvalues -- 0.38740 0.41027 0.41598 0.42845 0.44587 Alpha virt. eigenvalues -- 0.46375 0.47701 0.49461 0.50119 0.51811 Alpha virt. eigenvalues -- 0.53553 0.53949 0.54794 0.56461 0.56777 Alpha virt. eigenvalues -- 0.57267 0.57906 0.59390 0.59952 0.60319 Alpha virt. eigenvalues -- 0.61387 0.61534 0.62965 0.64036 0.64333 Alpha virt. eigenvalues -- 0.64892 0.66158 0.66943 0.67168 0.68215 Alpha virt. eigenvalues -- 0.68853 0.70909 0.72394 0.72627 0.74210 Alpha virt. eigenvalues -- 0.75082 0.76453 0.78260 0.78884 0.79090 Alpha virt. eigenvalues -- 0.79665 0.81263 0.81745 0.82896 0.83186 Alpha virt. eigenvalues -- 0.83447 0.83995 0.85303 0.85726 0.86195 Alpha virt. eigenvalues -- 0.86783 0.87419 0.88581 0.88777 0.89542 Alpha virt. eigenvalues -- 0.90866 0.91352 0.92420 0.92906 0.93772 Alpha virt. eigenvalues -- 0.94162 0.95739 0.96188 0.96513 0.97163 Alpha virt. eigenvalues -- 0.98008 0.98594 0.98862 0.99575 1.00672 Alpha virt. eigenvalues -- 1.01522 1.01885 1.02235 1.04147 1.05326 Alpha virt. eigenvalues -- 1.05763 1.06384 1.06960 1.07525 1.08260 Alpha virt. eigenvalues -- 1.09793 1.10186 1.11923 1.12877 1.14183 Alpha virt. eigenvalues -- 1.14811 1.15848 1.17034 1.17679 1.18570 Alpha virt. eigenvalues -- 1.19397 1.20393 1.21829 1.22486 1.24442 Alpha virt. eigenvalues -- 1.25177 1.26045 1.26673 1.27596 1.27947 Alpha virt. eigenvalues -- 1.29882 1.30830 1.32101 1.32280 1.32996 Alpha virt. eigenvalues -- 1.33921 1.34567 1.35681 1.36731 1.37431 Alpha virt. eigenvalues -- 1.40182 1.40431 1.40729 1.41830 1.43374 Alpha virt. eigenvalues -- 1.44964 1.45869 1.46435 1.46787 1.48302 Alpha virt. eigenvalues -- 1.49483 1.52987 1.54843 1.58370 1.59057 Alpha virt. eigenvalues -- 1.59424 1.62242 1.62855 1.65035 1.65273 Alpha virt. eigenvalues -- 1.66349 1.66715 1.68063 1.69469 1.69748 Alpha virt. eigenvalues -- 1.70853 1.72664 1.73935 1.74322 1.74978 Alpha virt. eigenvalues -- 1.76161 1.77188 1.78025 1.78762 1.79231 Alpha virt. eigenvalues -- 1.81035 1.81713 1.82323 1.83994 1.85119 Alpha virt. eigenvalues -- 1.87099 1.87300 1.87831 1.88736 1.89825 Alpha virt. eigenvalues -- 1.90506 1.91862 1.91992 1.93220 1.93327 Alpha virt. eigenvalues -- 1.94215 1.96733 1.97021 1.98243 1.99684 Alpha virt. eigenvalues -- 2.01846 2.02240 2.04142 2.04832 2.05763 Alpha virt. eigenvalues -- 2.06653 2.07602 2.09860 2.10328 2.12411 Alpha virt. eigenvalues -- 2.14154 2.16509 2.16911 2.19545 2.20470 Alpha virt. eigenvalues -- 2.21205 2.21903 2.22556 2.23532 2.25949 Alpha virt. eigenvalues -- 2.27148 2.28160 2.29592 2.29651 2.31565 Alpha virt. eigenvalues -- 2.33077 2.33553 2.35380 2.36891 2.37369 Alpha virt. eigenvalues -- 2.39413 2.41293 2.45579 2.48199 2.48693 Alpha virt. eigenvalues -- 2.49576 2.50731 2.52121 2.54133 2.54468 Alpha virt. eigenvalues -- 2.54990 2.56662 2.57921 2.59536 2.60845 Alpha virt. eigenvalues -- 2.62135 2.63237 2.67474 2.69159 2.70121 Alpha virt. eigenvalues -- 2.71568 2.72466 2.75390 2.76550 2.77125 Alpha virt. eigenvalues -- 2.79140 2.79837 2.80905 2.81814 2.84900 Alpha virt. eigenvalues -- 2.88018 2.89422 2.91727 2.92880 2.96097 Alpha virt. eigenvalues -- 2.98256 2.98928 3.01421 3.04500 3.05967 Alpha virt. eigenvalues -- 3.09933 3.20038 3.37757 3.39741 3.46323 Alpha virt. eigenvalues -- 3.60014 3.65261 3.67889 3.81191 3.82649 Alpha virt. eigenvalues -- 3.89486 3.90062 3.95273 3.97919 4.00639 Alpha virt. eigenvalues -- 4.01839 4.07631 4.14860 4.17346 4.21464 Alpha virt. eigenvalues -- 4.26206 4.28603 4.33594 4.39066 4.47230 Alpha virt. eigenvalues -- 4.55163 4.63423 4.68796 4.78217 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 P 0.871247 2 P 0.811499 3 O -0.301337 4 O -0.376546 5 O -0.522908 6 O -0.473199 7 O -0.513697 8 O -0.602209 9 O -0.607065 10 O -0.509616 11 O -0.543930 12 O -0.581851 13 O -0.529024 14 N -0.728396 15 N -0.479614 16 N -0.533242 17 C -0.057718 18 C 0.234065 19 C 0.113753 20 C 0.093478 21 C 0.080564 22 C 0.662131 23 C 0.515347 24 C 0.118793 25 C -0.207674 26 H 0.452973 27 H 0.433272 28 H 0.459833 29 H 0.398059 30 H 0.397269 31 H 0.347365 32 H 0.335634 33 H 0.161408 34 H 0.163736 35 H 0.195761 36 H 0.164464 37 H 0.128688 38 H 0.135779 39 H 0.168956 40 H 0.123958 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 P 0.871247 2 P 0.811499 3 O -0.301337 4 O -0.376546 5 O -0.069935 6 O -0.039927 7 O -0.053865 8 O -0.204150 9 O -0.209796 10 O -0.509616 11 O -0.543930 12 O -0.581851 13 O -0.529024 14 N -0.045397 15 N -0.479614 16 N -0.533242 17 C 0.267425 18 C 0.429826 19 C 0.278217 20 C 0.222166 21 C 0.216343 22 C 0.662131 23 C 0.515347 24 C 0.287748 25 C -0.083716 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 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 11649.7988 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.2794 Y= -2.2202 Z= 4.7853 Tot= 6.7927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.196050953 RMS 0.039541081 Step number 1 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00285 0.00976 0.01326 0.01350 Eigenvalues --- 0.01351 0.01977 0.02470 0.02521 0.02524 Eigenvalues --- 0.02580 0.02631 0.02645 0.02900 0.02916 Eigenvalues --- 0.02967 0.03249 0.03249 0.03449 0.04212 Eigenvalues --- 0.04411 0.04901 0.04963 0.05005 0.05231 Eigenvalues --- 0.05258 0.05331 0.05342 0.05445 0.05486 Eigenvalues --- 0.05525 0.05611 0.06065 0.06162 0.06412 Eigenvalues --- 0.07765 0.09098 0.10856 0.11807 0.12592 Eigenvalues --- 0.13234 0.13673 0.14083 0.14736 0.15253 Eigenvalues --- 0.15472 0.15703 0.15933 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.17023 0.19351 0.20382 Eigenvalues --- 0.22121 0.22432 0.22449 0.22621 0.22718 Eigenvalues --- 0.22742 0.24483 0.24960 0.24992 0.24998 Eigenvalues --- 0.24999 0.25000 0.25000 0.25698 0.26998 Eigenvalues --- 0.27641 0.28006 0.33694 0.33983 0.34212 Eigenvalues --- 0.34246 0.34293 0.34686 0.38053 0.38140 Eigenvalues --- 0.41329 0.41596 0.41605 0.48339 0.48501 Eigenvalues --- 0.49002 0.51131 0.51381 0.51783 0.54078 Eigenvalues --- 0.55815 0.57808 0.61056 0.61106 0.62074 Eigenvalues --- 0.67378 0.72375 0.76974 0.77231 0.77257 Eigenvalues --- 0.91408 0.93683 0.93728 0.94095 0.97576 Eigenvalues --- 0.99008 0.99875 1.00149 1.003901000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Quadratic step=1.360D+00 exceeds max=3.000D-01 adjusted using Lamda=-1.138D+00. Angle between NR and scaled steps= 43.85 degrees. Angle between quadratic step and forces= 8.41 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04937263 RMS(Int)= 0.00038043 Iteration 2 RMS(Cart)= 0.00107796 RMS(Int)= 0.00006008 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00006008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74801 0.19605 0.00000 0.09430 0.09430 2.84231 R2 2.75991 0.13657 0.00000 0.06655 0.06655 2.82646 R3 2.73325 0.17241 0.00000 0.08156 0.08156 2.81482 R4 2.72279 0.07253 0.00000 0.03390 0.03390 2.75669 R5 2.74961 0.18641 0.00000 0.08982 0.08982 2.83943 R6 2.72183 0.19457 0.00000 0.09084 0.09084 2.81267 R7 2.72739 0.17974 0.00000 0.08446 0.08446 2.81185 R8 2.72389 0.06536 0.00000 0.03059 0.03059 2.75448 R9 2.52718 0.06848 0.00000 0.03991 0.03991 2.56709 R10 1.66130 0.11789 0.00000 0.06170 0.06170 1.72300 R11 1.66290 0.12156 0.00000 0.06372 0.06372 1.72662 R12 1.66144 0.11716 0.00000 0.06133 0.06133 1.72277 R13 2.69429 -0.00384 0.00000 -0.00247 -0.00247 2.69182 R14 1.85197 -0.00888 0.00000 -0.00537 -0.00537 1.84660 R15 2.69440 -0.00025 0.00000 -0.00016 -0.00016 2.69424 R16 1.85441 -0.01045 0.00000 -0.00633 -0.00633 1.84808 R17 2.71076 -0.00026 0.00000 -0.00031 -0.00031 2.71045 R18 2.71023 -0.00709 0.00000 -0.00467 -0.00467 2.70556 R19 2.31280 0.02511 0.00000 0.01210 0.01210 2.32490 R20 2.42310 0.09424 0.00000 0.05062 0.05062 2.47371 R21 1.76776 0.08524 0.00000 0.04873 0.04873 1.81649 R22 1.76814 0.08328 0.00000 0.04763 0.04763 1.81577 R23 2.69787 0.00425 0.00000 0.00274 0.00274 2.70061 R24 2.54480 0.06923 0.00000 0.04104 0.04106 2.58587 R25 2.53761 0.03014 0.00000 0.01726 0.01724 2.55485 R26 2.48021 0.07259 0.00000 0.04145 0.04149 2.52170 R27 2.44305 0.04382 0.00000 0.02435 0.02437 2.46742 R28 2.92126 -0.01418 0.00000 -0.01000 -0.01000 2.91126 R29 2.06838 0.00389 0.00000 0.00262 0.00262 2.07100 R30 2.06918 0.00285 0.00000 0.00193 0.00193 2.07110 R31 2.93603 -0.00430 0.00000 -0.00295 -0.00294 2.93309 R32 2.07850 -0.00227 0.00000 -0.00154 -0.00154 2.07697 R33 2.92646 0.00123 0.00000 0.00086 0.00085 2.92731 R34 2.07359 0.00196 0.00000 0.00133 0.00133 2.07492 R35 2.91957 -0.00361 0.00000 -0.00241 -0.00242 2.91715 R36 2.06188 0.00570 0.00000 0.00384 0.00384 2.06571 R37 2.06974 0.00321 0.00000 0.00217 0.00217 2.07191 R38 2.58264 0.07570 0.00000 0.04559 0.04556 2.62820 R39 2.55161 0.01144 0.00000 0.00616 0.00612 2.55773 R40 1.87586 0.08367 0.00000 0.05139 0.05139 1.92726 R41 1.88109 0.08078 0.00000 0.04977 0.04977 1.93086 A1 1.94095 -0.02747 0.00000 -0.02139 -0.02163 1.91932 A2 1.92563 -0.00190 0.00000 -0.00234 -0.00274 1.92289 A3 1.87746 0.00745 0.00000 0.00629 0.00631 1.88377 A4 1.93335 -0.02327 0.00000 -0.01791 -0.01817 1.91517 A5 1.90904 0.02124 0.00000 0.01646 0.01656 1.92561 A6 1.87531 0.02719 0.00000 0.02144 0.02145 1.89676 A7 1.89125 -0.01342 0.00000 -0.01067 -0.01078 1.88046 A8 1.94552 -0.03725 0.00000 -0.02832 -0.02839 1.91714 A9 1.95803 0.00473 0.00000 0.00356 0.00366 1.96169 A10 1.88925 0.00819 0.00000 0.00564 0.00533 1.89458 A11 1.86849 0.01686 0.00000 0.01359 0.01347 1.88197 A12 1.90838 0.02288 0.00000 0.01770 0.01760 1.92598 A13 2.24557 0.04083 0.00000 0.02941 0.02941 2.27499 A14 2.23905 0.00830 0.00000 0.00598 0.00598 2.24503 A15 2.10934 0.00378 0.00000 0.00291 0.00291 2.11225 A16 2.10014 0.01262 0.00000 0.00972 0.00972 2.10986 A17 2.10206 0.00065 0.00000 0.00050 0.00050 2.10257 A18 1.83416 0.00604 0.00000 0.00466 0.00466 1.83881 A19 1.82664 0.00699 0.00000 0.00539 0.00539 1.83203 A20 1.88611 -0.01154 0.00000 -0.00877 -0.00877 1.87734 A21 2.10003 -0.00438 0.00000 -0.00337 -0.00337 2.09666 A22 2.09841 0.00623 0.00000 0.00480 0.00480 2.10321 A23 2.08474 -0.00185 0.00000 -0.00143 -0.00143 2.08331 A24 2.11886 -0.01628 0.00000 -0.01155 -0.01155 2.10731 A25 2.12500 -0.00592 0.00000 -0.00409 -0.00408 2.12092 A26 2.03896 0.02217 0.00000 0.01561 0.01561 2.05457 A27 2.13908 -0.00760 0.00000 -0.00380 -0.00372 2.13536 A28 1.96977 -0.01128 0.00000 -0.00831 -0.00831 1.96145 A29 1.91472 0.00321 0.00000 0.00228 0.00227 1.91700 A30 1.92268 0.00411 0.00000 0.00310 0.00310 1.92578 A31 1.89337 0.00202 0.00000 0.00140 0.00139 1.89476 A32 1.86766 0.00403 0.00000 0.00303 0.00304 1.87070 A33 1.89361 -0.00187 0.00000 -0.00134 -0.00134 1.89227 A34 1.90801 -0.00144 0.00000 -0.00109 -0.00107 1.90694 A35 1.80092 0.00727 0.00000 0.00542 0.00541 1.80632 A36 1.87750 0.00241 0.00000 0.00218 0.00215 1.87965 A37 2.12144 -0.01064 0.00000 -0.00816 -0.00817 2.11327 A38 1.92290 -0.00306 0.00000 -0.00276 -0.00275 1.92015 A39 1.81744 0.00740 0.00000 0.00598 0.00596 1.82339 A40 1.94807 -0.00838 0.00000 -0.00646 -0.00646 1.94161 A41 1.82521 0.00683 0.00000 0.00513 0.00512 1.83033 A42 1.88988 0.00148 0.00000 0.00126 0.00126 1.89114 A43 1.97466 0.00015 0.00000 0.00021 0.00021 1.97488 A44 1.89720 0.00377 0.00000 0.00289 0.00289 1.90009 A45 1.92673 -0.00392 0.00000 -0.00308 -0.00309 1.92364 A46 1.97764 0.00338 0.00000 0.00237 0.00236 1.98000 A47 1.98658 -0.00464 0.00000 -0.00368 -0.00368 1.98290 A48 1.84244 0.00476 0.00000 0.00413 0.00413 1.84657 A49 1.81649 -0.00378 0.00000 -0.00283 -0.00284 1.81365 A50 1.96369 -0.00254 0.00000 -0.00203 -0.00203 1.96165 A51 1.87787 0.00252 0.00000 0.00180 0.00180 1.87967 A52 1.93958 0.00784 0.00000 0.00602 0.00602 1.94560 A53 2.00402 -0.00820 0.00000 -0.00651 -0.00650 1.99753 A54 1.85030 0.00420 0.00000 0.00362 0.00362 1.85392 A55 1.82732 -0.00333 0.00000 -0.00254 -0.00254 1.82478 A56 1.94502 -0.00227 0.00000 -0.00180 -0.00181 1.94321 A57 1.89936 0.00148 0.00000 0.00097 0.00097 1.90033 A58 2.19153 -0.03888 0.00000 -0.02843 -0.02846 2.16307 A59 1.98388 0.06155 0.00000 0.04392 0.04389 2.02777 A60 2.10766 -0.02265 0.00000 -0.01547 -0.01541 2.09225 A61 2.06555 0.00014 0.00000 -0.00001 -0.00000 2.06555 A62 2.12656 -0.00648 0.00000 -0.00477 -0.00477 2.12179 A63 2.09105 0.00633 0.00000 0.00478 0.00477 2.09582 A64 2.13805 -0.00004 0.00000 -0.00135 -0.00142 2.13663 A65 2.12751 -0.01351 0.00000 -0.00974 -0.00971 2.11780 A66 2.01763 0.01354 0.00000 0.01109 0.01113 2.02875 A67 2.04573 0.00183 0.00000 0.00028 0.00020 2.04594 A68 2.12303 0.00366 0.00000 0.00339 0.00342 2.12645 A69 2.11431 -0.00549 0.00000 -0.00366 -0.00362 2.11069 D1 -1.02128 0.02111 0.00000 0.01659 0.01649 -1.00480 D2 1.13124 -0.02922 0.00000 -0.02294 -0.02286 1.10838 D3 -3.11133 0.00658 0.00000 0.00507 0.00509 -3.10624 D4 2.90807 -0.01389 0.00000 -0.01127 -0.01100 2.89707 D5 0.75996 0.02445 0.00000 0.01955 0.01931 0.77927 D6 -1.30395 -0.00805 0.00000 -0.00617 -0.00620 -1.31015 D7 0.90507 0.02502 0.00000 0.01970 0.01967 0.92473 D8 3.06201 -0.02759 0.00000 -0.02172 -0.02162 3.04039 D9 -1.13687 0.00148 0.00000 0.00110 0.00103 -1.13584 D10 -3.12118 -0.01111 0.00000 -0.00894 -0.00876 -3.12994 D11 1.08482 0.00959 0.00000 0.00782 0.00766 1.09248 D12 -1.06209 0.00388 0.00000 0.00310 0.00308 -1.05900 D13 -1.05396 0.01866 0.00000 0.01444 0.01444 -1.03953 D14 1.05840 -0.02928 0.00000 -0.02261 -0.02269 1.03572 D15 3.11390 0.01086 0.00000 0.00837 0.00845 3.12235 D16 -3.00715 -0.00784 0.00000 -0.00616 -0.00607 -3.01322 D17 1.19766 0.02567 0.00000 0.02025 0.02031 1.21797 D18 -0.83213 -0.01131 0.00000 -0.00863 -0.00878 -0.84091 D19 -3.03325 -0.00040 0.00000 -0.00032 -0.00032 -3.03357 D20 1.13647 0.00233 0.00000 0.00188 0.00188 1.13835 D21 -0.94696 0.00010 0.00000 0.00019 0.00019 -0.94677 D22 1.12815 0.00275 0.00000 0.00220 0.00221 1.13035 D23 -3.08386 -0.00313 0.00000 -0.00247 -0.00247 -3.08634 D24 -1.02833 0.00050 0.00000 0.00038 0.00037 -1.02796 D25 -1.05919 -0.00342 0.00000 -0.00278 -0.00280 -1.06199 D26 -3.12887 0.00081 0.00000 0.00059 0.00059 -3.12828 D27 1.05687 0.00093 0.00000 0.00074 0.00075 1.05762 D28 -2.98719 0.00425 0.00000 0.00323 0.00323 -2.98396 D29 -0.70669 -0.00481 0.00000 -0.00382 -0.00383 -0.71052 D30 1.20808 0.00733 0.00000 0.00588 0.00588 1.21396 D31 2.77851 0.00299 0.00000 0.00247 0.00246 2.78097 D32 0.63751 0.00318 0.00000 0.00258 0.00259 0.64009 D33 -1.41704 0.00353 0.00000 0.00294 0.00293 -1.41411 D34 0.10491 -0.00228 0.00000 -0.00197 -0.00196 0.10295 D35 -3.02839 -0.00209 0.00000 -0.00177 -0.00178 -3.03017 D36 -3.03414 -0.00180 0.00000 -0.00155 -0.00155 -3.03569 D37 0.11575 -0.00161 0.00000 -0.00136 -0.00136 0.11438 D38 -1.69363 -0.00060 0.00000 -0.00066 -0.00065 -1.69428 D39 2.49643 -0.00138 0.00000 -0.00105 -0.00105 2.49538 D40 0.36607 -0.00034 0.00000 -0.00029 -0.00030 0.36577 D41 1.41807 -0.00148 0.00000 -0.00144 -0.00142 1.41665 D42 -0.67505 -0.00226 0.00000 -0.00183 -0.00182 -0.67688 D43 -2.80541 -0.00122 0.00000 -0.00106 -0.00107 -2.80648 D44 0.10261 -0.00305 0.00000 -0.00260 -0.00259 0.10002 D45 -3.05622 -0.00095 0.00000 -0.00072 -0.00072 -3.05693 D46 -3.01051 -0.00179 0.00000 -0.00156 -0.00154 -3.01205 D47 0.11385 0.00031 0.00000 0.00032 0.00033 0.11418 D48 3.06067 0.00168 0.00000 0.00153 0.00154 3.06222 D49 -0.08430 0.00086 0.00000 0.00076 0.00077 -0.08353 D50 -0.10951 0.00024 0.00000 0.00036 0.00036 -0.10914 D51 3.02871 -0.00059 0.00000 -0.00041 -0.00041 3.02830 D52 3.07480 0.00066 0.00000 0.00058 0.00061 3.07541 D53 -0.05149 -0.00036 0.00000 -0.00049 -0.00049 -0.05198 D54 3.12802 0.00171 0.00000 0.00134 0.00134 3.12936 D55 -0.02169 0.00146 0.00000 0.00110 0.00111 -0.02058 D56 1.11437 0.00005 0.00000 0.00023 0.00023 1.11460 D57 -3.11581 0.00310 0.00000 0.00247 0.00247 -3.11334 D58 -0.96894 0.00091 0.00000 0.00076 0.00076 -0.96818 D59 -3.04327 -0.00185 0.00000 -0.00134 -0.00134 -3.04460 D60 -0.99026 0.00119 0.00000 0.00090 0.00090 -0.98936 D61 1.15661 -0.00099 0.00000 -0.00081 -0.00081 1.15580 D62 -1.00342 -0.00088 0.00000 -0.00058 -0.00058 -1.00400 D63 1.04959 0.00217 0.00000 0.00165 0.00165 1.05124 D64 -3.08672 -0.00002 0.00000 -0.00006 -0.00005 -3.08678 D65 2.64546 -0.00066 0.00000 -0.00059 -0.00058 2.64488 D66 0.47851 0.00569 0.00000 0.00452 0.00453 0.48304 D67 -1.54929 0.00614 0.00000 0.00502 0.00503 -1.54425 D68 -1.49340 -0.00338 0.00000 -0.00280 -0.00280 -1.49620 D69 2.62283 0.00297 0.00000 0.00232 0.00232 2.62515 D70 0.59504 0.00342 0.00000 0.00282 0.00282 0.59786 D71 0.68622 -0.00859 0.00000 -0.00710 -0.00711 0.67911 D72 -1.48073 -0.00224 0.00000 -0.00198 -0.00200 -1.48273 D73 2.77466 -0.00179 0.00000 -0.00148 -0.00150 2.77317 D74 -2.46878 0.00345 0.00000 0.00295 0.00295 -2.46583 D75 -0.29554 -0.00415 0.00000 -0.00313 -0.00313 -0.29868 D76 1.75485 -0.00545 0.00000 -0.00435 -0.00435 1.75049 D77 1.69081 0.00912 0.00000 0.00736 0.00736 1.69817 D78 -2.41914 0.00153 0.00000 0.00128 0.00128 -2.41786 D79 -0.36875 0.00022 0.00000 0.00006 0.00006 -0.36869 D80 -0.43963 0.00703 0.00000 0.00574 0.00574 -0.43389 D81 1.73361 -0.00057 0.00000 -0.00034 -0.00034 1.73326 D82 -2.49919 -0.00187 0.00000 -0.00156 -0.00156 -2.50075 D83 -0.14020 0.00295 0.00000 0.00239 0.00239 -0.13781 D84 -2.27188 0.00040 0.00000 0.00055 0.00054 -2.27135 D85 1.92991 0.00411 0.00000 0.00353 0.00353 1.93344 D86 2.02097 0.00174 0.00000 0.00117 0.00117 2.02214 D87 -0.11071 -0.00081 0.00000 -0.00068 -0.00068 -0.11139 D88 -2.19210 0.00290 0.00000 0.00231 0.00231 -2.18979 D89 -2.17520 -0.00192 0.00000 -0.00176 -0.00176 -2.17695 D90 1.97631 -0.00446 0.00000 -0.00361 -0.00361 1.97269 D91 -0.10509 -0.00076 0.00000 -0.00062 -0.00062 -0.10570 D92 -3.12332 0.00051 0.00000 0.00036 0.00036 -3.12297 D93 0.03441 -0.00004 0.00000 -0.00004 -0.00005 0.03437 D94 0.02668 0.00073 0.00000 0.00058 0.00057 0.02725 D95 -3.09877 0.00018 0.00000 0.00017 0.00017 -3.09860 D96 0.04123 -0.00194 0.00000 -0.00162 -0.00162 0.03961 D97 -3.11642 -0.00131 0.00000 -0.00115 -0.00116 -3.11757 D98 -3.09718 -0.00112 0.00000 -0.00086 -0.00085 -3.09803 D99 0.02835 -0.00048 0.00000 -0.00039 -0.00039 0.02797 Item Value Threshold Converged? Maximum Force 0.196051 0.002500 NO RMS Force 0.039541 0.001667 NO Maximum Displacement 0.197269 0.010000 NO RMS Displacement 0.049680 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.728789 0.000000 3 O 1.504087 1.502564 0.000000 4 O 1.495699 3.238392 2.456818 0.000000 5 O 1.489538 3.283462 2.454841 2.441345 0.000000 6 O 3.893314 1.488401 2.415802 4.528146 4.536137 7 O 3.268788 1.487966 2.447374 3.066016 3.995053 8 O 7.410015 8.427302 8.275092 5.970722 7.717057 9 O 5.846698 7.556681 6.946694 4.513655 6.335434 10 O 4.287953 4.861863 4.884430 2.919059 4.675190 11 O 1.458778 3.869886 2.396121 2.425115 2.395494 12 O 3.287600 1.457608 2.459932 3.899820 3.161352 13 O 7.091881 6.500309 7.094380 5.839373 7.672519 14 N 9.600244 8.675289 9.609606 8.632646 9.533391 15 N 6.462972 6.430755 6.847208 5.193321 6.663435 16 N 8.102060 7.322806 8.122182 6.979916 8.322042 17 C 2.572822 4.478206 3.768367 1.358445 3.013036 18 C 5.709394 6.172927 6.288130 4.304188 6.065249 19 C 3.871902 5.181057 4.776218 2.410929 4.413451 20 C 6.149629 7.166744 7.028171 4.754496 6.361777 21 C 5.140549 6.651646 6.209669 3.780951 5.440304 22 C 7.115200 6.623599 7.241750 5.886226 7.462048 23 C 8.479799 7.771278 8.585141 7.436190 8.472566 24 C 6.878992 6.875572 7.336167 5.750455 6.785153 25 C 7.911619 7.563522 8.220640 6.885758 7.734396 26 H 2.109492 3.505736 2.723362 3.294665 0.911772 27 H 4.188387 2.108637 2.712863 4.735522 5.061548 28 H 4.112774 2.102573 3.297090 3.827963 4.683153 29 H 8.021269 8.804202 8.800790 6.592682 8.264444 30 H 5.388360 7.358404 6.573259 4.184369 5.917629 31 H 10.048819 8.926493 9.939171 9.089427 10.075394 32 H 10.074966 9.219185 10.141689 9.154694 9.877567 33 H 2.918166 5.224584 4.262176 2.014143 3.405233 34 H 2.857235 4.677841 4.096491 2.020276 2.721251 35 H 6.076033 6.473685 6.560352 4.615910 6.659398 36 H 4.112675 5.305151 4.853123 2.645767 4.964353 37 H 6.463337 7.491811 7.398139 5.189259 6.423519 38 H 5.126517 6.875803 6.349549 3.957536 5.156255 39 H 6.632727 6.950048 7.262801 5.558354 6.380331 40 H 8.403236 8.104693 8.760143 7.471090 8.054872 6 7 8 9 10 6 O 0.000000 7 O 2.416323 0.000000 8 O 9.704981 7.377442 0.000000 9 O 8.815950 6.812181 2.710283 0.000000 10 O 6.172639 3.861551 3.588588 3.533547 0.000000 11 O 4.726159 4.491151 8.078252 6.100100 5.325768 12 O 2.380849 2.418089 8.769511 8.106423 5.212336 13 O 7.348104 5.050745 4.573829 5.848757 3.446950 14 N 9.571591 7.545741 6.782660 8.790684 6.134484 15 N 7.619268 5.226659 3.335862 4.834926 2.334910 16 N 8.235587 6.011670 5.264360 7.053625 4.392831 17 C 5.835725 4.151174 4.938562 3.377726 2.453922 18 C 7.418110 5.031319 2.489479 3.456197 1.434310 19 C 6.487939 4.409728 3.569598 2.459544 1.431720 20 C 8.503745 6.206703 1.424448 2.497512 2.346348 21 C 8.000845 5.899856 2.484658 1.425730 2.363844 22 C 7.618142 5.270449 4.250823 5.811462 3.221417 23 C 8.767372 6.601518 5.586551 7.497668 4.851725 24 C 8.133890 5.842059 3.864561 5.479673 3.080479 25 C 8.725084 6.533560 4.989158 6.810564 4.318922 26 H 4.578169 4.478677 8.605594 7.215526 5.547360 27 H 0.913686 2.717660 9.861989 8.885732 6.423982 28 H 2.777933 0.911653 7.497089 7.252059 4.052286 29 H 10.067884 7.686994 0.977176 3.679255 3.959161 30 H 8.592416 6.774125 3.677189 0.977961 3.895517 31 H 9.702100 7.747048 7.358644 9.354967 6.643468 32 H 10.156912 8.178351 7.206644 9.260834 6.685448 33 H 6.497954 5.033471 5.239577 3.158903 3.379251 34 H 6.124822 4.474863 5.074701 3.836240 2.656330 35 H 7.595656 5.225977 2.530843 3.428022 2.055136 36 H 6.456080 4.438519 3.837560 2.519101 2.060452 37 H 8.890813 6.632960 2.017906 3.223453 2.863048 38 H 8.290332 6.315987 3.136326 2.026863 2.970551 39 H 8.301194 6.077202 3.783421 5.176555 3.103640 40 H 9.291586 7.199525 5.603237 7.414742 5.050064 11 12 13 14 15 11 O 0.000000 12 O 4.547966 0.000000 13 O 8.181249 6.953177 0.000000 14 N 10.953223 8.368382 4.420575 0.000000 15 N 7.611492 6.545371 2.294711 4.024468 0.000000 16 N 9.364294 7.354813 2.177859 2.245333 2.339312 17 C 3.221009 4.919304 5.774747 8.423295 4.733382 18 C 6.683290 6.491640 2.795626 5.451083 1.429102 19 C 4.576670 5.699942 4.547749 7.506493 3.575708 20 C 6.929572 7.422556 4.220637 6.379861 2.596476 21 C 5.695425 7.025980 5.111630 7.675560 3.743566 22 C 8.294921 6.832499 1.230286 3.488786 1.368382 23 C 9.793983 7.565902 3.391355 1.309032 2.716624 24 C 8.092061 6.704900 3.478656 3.555445 1.351966 25 C 9.201803 7.244985 3.943643 2.356714 2.371036 26 H 2.738368 3.186297 8.458006 10.134723 7.464172 27 H 4.835411 3.239410 7.430880 9.992294 7.914194 28 H 5.382895 2.662802 4.684720 6.897150 5.008008 29 H 8.801274 9.063532 4.349673 6.080457 3.074167 30 H 5.442241 7.954647 6.498721 9.524810 5.531424 31 H 11.403316 8.689519 4.485105 0.961245 4.564878 32 H 11.440129 8.784887 5.293961 0.960866 4.604932 33 H 3.048796 5.739258 6.629588 9.414651 5.617999 34 H 3.662691 4.786490 6.083851 8.149530 4.687127 35 H 6.936830 6.999649 2.428871 5.882548 2.079808 36 H 4.640389 6.072620 4.456030 7.964630 4.029053 37 H 7.308385 7.540381 4.810302 6.161431 2.792677 38 H 5.635443 7.081284 5.978369 8.071985 4.333820 39 H 7.795209 6.690446 4.341489 4.369915 2.074185 40 H 9.702745 7.623492 4.964224 2.626966 3.293769 16 17 18 19 20 16 N 0.000000 17 C 6.812791 0.000000 18 C 3.649287 3.670960 0.000000 19 C 5.731177 1.540571 2.312237 0.000000 20 C 4.855070 3.725051 1.552125 2.446276 0.000000 21 C 6.056960 2.578669 2.438121 1.549067 1.543691 22 C 1.334426 5.668811 2.431859 4.492274 3.772340 23 C 1.305701 7.170480 4.144377 6.209056 5.108646 24 C 2.665629 5.200063 2.426995 4.283524 3.055135 25 C 2.336572 6.450252 3.680165 5.595692 4.353416 26 H 9.028643 3.915272 6.935083 5.325166 7.240519 27 H 8.517866 6.072968 7.631151 6.649273 8.734951 28 H 5.459307 4.779696 5.056844 4.848150 6.360447 29 H 4.721974 5.625553 2.658024 4.244602 1.929027 30 H 7.772395 3.076534 4.132069 2.585646 3.300310 31 H 2.434426 8.977413 5.967678 8.028447 7.012574 32 H 3.120659 8.883798 6.018640 8.034328 6.795056 33 H 7.771132 1.095926 4.426439 2.156228 4.193995 34 H 6.780269 1.095981 3.820917 2.138261 3.747276 35 H 3.849941 4.099058 1.099083 2.608248 2.114181 36 H 5.999526 2.161706 2.719675 1.098000 3.026186 37 H 4.984347 4.101637 2.212877 3.112131 1.093129 38 H 6.671881 2.621476 3.212551 2.199477 2.163441 39 H 3.683810 4.851617 2.653760 4.101109 2.826302 40 H 3.266189 6.988071 4.497615 6.264018 4.958694 21 22 23 24 25 21 C 0.000000 22 C 4.869712 0.000000 23 C 6.379839 2.313018 0.000000 24 C 4.245465 2.328357 2.342752 0.000000 25 C 5.595493 2.717970 1.390784 1.353491 0.000000 26 H 6.330314 8.233115 9.130744 7.518097 8.393065 27 H 8.190629 7.840177 9.163578 8.556292 9.192713 28 H 6.269523 4.876709 6.045555 5.584994 6.113976 29 H 3.293509 3.885983 4.958636 3.474432 4.421840 30 H 1.925964 6.508748 8.221527 6.156043 7.505716 31 H 8.292025 3.766881 1.975043 4.315806 3.225219 32 H 8.105056 4.279957 1.978330 3.883708 2.552538 33 H 2.779393 6.581493 8.144081 6.097992 7.388264 34 H 2.786011 5.758301 6.938063 4.863156 6.059097 35 H 2.815766 2.540676 4.616243 3.309580 4.427889 36 H 2.186492 4.691763 6.673374 4.974620 6.249971 37 H 2.145654 4.107720 4.952158 2.728855 3.957217 38 H 1.096406 5.582736 6.810153 4.530551 5.845551 39 H 3.874724 3.266143 3.253215 1.019859 2.023022 40 H 6.162718 3.739445 2.116013 2.073102 1.021770 26 27 28 29 30 26 H 0.000000 27 H 5.159306 0.000000 28 H 5.138688 3.120203 0.000000 29 H 9.137937 10.257404 7.694239 0.000000 30 H 6.765481 8.640776 7.320158 4.640029 0.000000 31 H 10.670194 10.073023 7.035710 6.658043 10.090177 32 H 10.443450 10.635664 7.545380 6.473221 9.994702 33 H 4.233148 6.660527 5.733650 6.041928 2.565456 34 H 3.583624 6.506860 5.014365 5.671151 3.627126 35 H 7.544980 7.681214 5.262068 2.758332 4.132881 36 H 5.861278 6.465559 4.913243 4.555210 2.586028 37 H 7.252582 9.220445 6.744791 2.212267 3.939103 38 H 5.994876 8.563951 6.721346 3.871910 2.227761 39 H 7.100395 8.770731 5.936388 3.520047 5.796237 40 H 8.654390 9.827291 6.785402 5.018947 8.087351 31 32 33 34 35 31 H 0.000000 32 H 1.659244 0.000000 33 H 9.980581 9.865462 0.000000 34 H 8.785346 8.504989 1.777991 0.000000 35 H 6.262067 6.554034 4.739134 4.498614 0.000000 36 H 8.385217 8.583839 2.515203 3.045364 2.553891 37 H 6.903443 6.430914 4.599255 3.822646 3.032011 38 H 8.770060 8.393455 2.690535 2.465560 3.798217 39 H 5.198438 4.539865 5.684582 4.350246 3.684269 40 H 3.579345 2.433042 7.905532 6.458294 5.328092 36 37 38 39 40 36 H 0.000000 37 H 3.904303 0.000000 38 H 3.034558 2.233486 0.000000 39 H 4.955010 2.193740 3.927397 0.000000 40 H 7.015669 4.366394 6.252906 2.330071 0.000000 Framework group C1[X(C9H15N3O11P2)] Deg. of freedom 114 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.469023 0.676410 0.379918 2 15 0 3.244801 -1.960017 -0.287366 3 8 0 3.904660 -0.610269 -0.265804 4 8 0 2.119918 1.072649 -0.130009 5 8 0 3.420403 0.517563 1.860163 6 8 0 4.121208 -2.881040 -1.061294 7 8 0 1.929105 -1.868091 -0.976232 8 8 0 -3.485526 3.110275 -0.406765 9 8 0 -1.040079 4.254053 -0.645921 10 8 0 -0.782210 0.761735 -0.173511 11 8 0 4.455415 1.699929 0.052084 12 8 0 3.079500 -2.518792 1.048697 13 8 0 -2.915350 -1.073899 -2.163893 14 7 0 -5.248142 -3.318346 0.846425 15 7 0 -2.924581 -0.159665 -0.059187 16 7 0 -4.067912 -2.116645 -0.638328 17 6 0 1.264314 2.002513 0.368656 18 6 0 -2.172609 0.995366 -0.437044 19 6 0 -0.092539 2.002318 -0.360938 20 6 0 -2.439070 2.375570 0.221080 21 6 0 -1.068243 3.083328 0.167292 22 6 0 -3.284387 -1.095477 -0.990459 23 6 0 -4.469302 -2.297724 0.590880 24 6 0 -3.274501 -0.385588 1.227019 25 6 0 -4.061564 -1.424031 1.593222 26 1 0 4.140037 0.202297 2.322832 27 1 0 4.330157 -2.707172 -1.933608 28 1 0 1.360632 -2.580754 -0.984077 29 1 0 -4.295778 2.584519 -0.258625 30 1 0 -0.118807 4.577566 -0.591102 31 1 0 -5.443185 -3.960640 0.158377 32 1 0 -5.631937 -3.432347 1.719905 33 1 0 1.707616 3.000905 0.280610 34 1 0 1.062505 1.805392 1.427708 35 1 0 -2.281992 1.179390 -1.515077 36 1 0 0.082330 2.141717 -1.435923 37 1 0 -2.726449 2.287288 1.272056 38 1 0 -0.795868 3.406504 1.178962 39 1 0 -2.952009 0.222939 1.979221 40 1 0 -4.329121 -1.561468 2.569715 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2517028 0.1139346 0.0870677 413 basis functions, 808 primitive gaussians, 413 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2863.5718692428 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -2026.39112494 A.U. after 13 cycles Convg = 0.3454D-08 -V/T = 2.0055 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.118395004 RMS 0.024453797 Step number 2 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.00D+00 RLast= 3.01D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00286 0.00977 0.01326 0.01350 Eigenvalues --- 0.01351 0.01983 0.02469 0.02521 0.02532 Eigenvalues --- 0.02583 0.02629 0.02645 0.02900 0.02916 Eigenvalues --- 0.02971 0.03249 0.03249 0.03476 0.04215 Eigenvalues --- 0.04450 0.04924 0.05007 0.05020 0.05249 Eigenvalues --- 0.05259 0.05331 0.05342 0.05445 0.05486 Eigenvalues --- 0.05525 0.05628 0.06061 0.06140 0.06384 Eigenvalues --- 0.07767 0.09056 0.10808 0.11760 0.12982 Eigenvalues --- 0.13535 0.13662 0.14053 0.14797 0.15194 Eigenvalues --- 0.15497 0.15505 0.15677 0.15956 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16064 0.17036 0.19315 0.20352 Eigenvalues --- 0.22095 0.22380 0.22446 0.22502 0.22577 Eigenvalues --- 0.22643 0.24461 0.24937 0.24974 0.24992 Eigenvalues --- 0.24999 0.25000 0.25575 0.25681 0.27004 Eigenvalues --- 0.27639 0.28000 0.33693 0.33983 0.34212 Eigenvalues --- 0.34246 0.34295 0.34687 0.38039 0.38130 Eigenvalues --- 0.41323 0.41593 0.41602 0.48387 0.48678 Eigenvalues --- 0.49522 0.51128 0.51379 0.51914 0.54160 Eigenvalues --- 0.55802 0.57628 0.61079 0.61527 0.63045 Eigenvalues --- 0.67542 0.72735 0.77065 0.77244 0.80194 Eigenvalues --- 0.81472 0.91951 0.93897 0.94616 0.96142 Eigenvalues --- 0.98375 0.99958 0.99969 1.006871000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 2.64005 -1.64005 Cosine: 0.997 > 0.970 Length: 1.003 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.360 Iteration 1 RMS(Cart)= 0.10754024 RMS(Int)= 0.00345280 Iteration 2 RMS(Cart)= 0.00807068 RMS(Int)= 0.00056266 Iteration 3 RMS(Cart)= 0.00003931 RMS(Int)= 0.00056237 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00056237 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84231 0.11840 0.05561 -0.00239 0.05322 2.89554 R2 2.82646 0.08597 0.03925 0.00190 0.04115 2.86761 R3 2.81482 0.10706 0.04810 0.00085 0.04895 2.86377 R4 2.75669 0.03755 0.01999 -0.00674 0.01325 2.76994 R5 2.83943 0.11407 0.05297 -0.00077 0.05220 2.89164 R6 2.81267 0.11622 0.05357 -0.00340 0.05017 2.86284 R7 2.81185 0.11008 0.04981 -0.00059 0.04922 2.86107 R8 2.75448 0.03437 0.01804 -0.00559 0.01245 2.76692 R9 2.56709 0.04762 0.02353 0.00878 0.03231 2.59940 R10 1.72300 0.06568 0.03639 -0.00861 0.02778 1.75078 R11 1.72662 0.06747 0.03758 -0.00923 0.02835 1.75497 R12 1.72277 0.06539 0.03617 -0.00841 0.02776 1.75053 R13 2.69182 -0.00377 -0.00146 -0.00318 -0.00464 2.68718 R14 1.84660 -0.00635 -0.00317 -0.00160 -0.00477 1.84182 R15 2.69424 -0.00110 -0.00010 -0.00214 -0.00224 2.69200 R16 1.84808 -0.00748 -0.00374 -0.00191 -0.00564 1.84244 R17 2.71045 -0.00021 -0.00018 -0.00291 -0.00308 2.70738 R18 2.70556 -0.00545 -0.00275 -0.00401 -0.00682 2.69874 R19 2.32490 0.00511 0.00714 -0.01049 -0.00336 2.32154 R20 2.47371 0.05428 0.02985 -0.00503 0.02482 2.49854 R21 1.81649 0.05085 0.02874 -0.00273 0.02601 1.84250 R22 1.81577 0.04967 0.02809 -0.00268 0.02540 1.84118 R23 2.70061 0.00413 0.00162 0.00345 0.00506 2.70568 R24 2.58587 0.04855 0.02422 0.01014 0.03439 2.62026 R25 2.55485 0.01792 0.01017 -0.00060 0.00957 2.56442 R26 2.52170 0.04269 0.02447 -0.00341 0.02113 2.54283 R27 2.46742 0.02295 0.01437 -0.00605 0.00833 2.47575 R28 2.91126 -0.01220 -0.00590 -0.01158 -0.01748 2.89378 R29 2.07100 0.00253 0.00155 0.00036 0.00191 2.07291 R30 2.07110 0.00167 0.00114 -0.00027 0.00087 2.07197 R31 2.93309 -0.00341 -0.00174 -0.00123 -0.00291 2.93018 R32 2.07697 -0.00191 -0.00091 -0.00143 -0.00234 2.07463 R33 2.92731 0.00101 0.00050 0.00162 0.00208 2.92939 R34 2.07492 0.00160 0.00078 0.00108 0.00187 2.07679 R35 2.91715 -0.00224 -0.00142 0.00359 0.00219 2.91934 R36 2.06571 0.00425 0.00226 0.00200 0.00426 2.06998 R37 2.07191 0.00257 0.00128 0.00161 0.00289 2.07480 R38 2.62820 0.04792 0.02687 0.00185 0.02867 2.65687 R39 2.55773 0.00535 0.00361 -0.00263 0.00091 2.55864 R40 1.92726 0.05397 0.03031 0.00442 0.03472 1.96198 R41 1.93086 0.05251 0.02935 0.00510 0.03445 1.96531 A1 1.91932 -0.02358 -0.01275 -0.04313 -0.05853 1.86079 A2 1.92289 -0.00467 -0.00162 -0.02789 -0.03290 1.88999 A3 1.88377 0.00695 0.00372 0.02193 0.02628 1.91004 A4 1.91517 -0.02069 -0.01072 -0.03790 -0.05152 1.86365 A5 1.92561 0.01983 0.00977 0.04339 0.05387 1.97948 A6 1.89676 0.02329 0.01265 0.04572 0.05869 1.95545 A7 1.88046 -0.01282 -0.00636 -0.03154 -0.03936 1.84110 A8 1.91714 -0.03134 -0.01674 -0.04685 -0.06464 1.85249 A9 1.96169 0.00621 0.00216 0.01982 0.02279 1.98448 A10 1.89458 0.00437 0.00314 -0.00981 -0.00920 1.88539 A11 1.88197 0.01362 0.00794 0.02752 0.03507 1.91704 A12 1.92598 0.02011 0.01038 0.03959 0.04983 1.97581 A13 2.27499 0.02297 0.01735 -0.00874 0.00860 2.28359 A14 2.24503 0.00162 0.00352 -0.01334 -0.00982 2.23521 A15 2.11225 -0.00288 0.00172 -0.03101 -0.02930 2.08296 A16 2.10986 0.00408 0.00573 -0.02220 -0.01646 2.09340 A17 2.10257 -0.00488 0.00030 -0.03135 -0.03106 2.07151 A18 1.83881 0.00528 0.00275 0.00912 0.01187 1.85068 A19 1.83203 0.00624 0.00318 0.01132 0.01450 1.84652 A20 1.87734 -0.00933 -0.00517 -0.01198 -0.01714 1.86020 A21 2.09666 -0.00399 -0.00199 -0.00759 -0.00958 2.08708 A22 2.10321 0.00492 0.00283 0.00629 0.00911 2.11232 A23 2.08331 -0.00093 -0.00084 0.00129 0.00045 2.08375 A24 2.10731 -0.01250 -0.00681 -0.01043 -0.01730 2.09001 A25 2.12092 -0.00278 -0.00241 0.00209 -0.00041 2.12051 A26 2.05457 0.01525 0.00920 0.00781 0.01697 2.07154 A27 2.13536 -0.00649 -0.00219 -0.00912 -0.01119 2.12417 A28 1.96145 -0.01096 -0.00490 -0.01891 -0.02381 1.93765 A29 1.91700 0.00247 0.00134 -0.00548 -0.00417 1.91283 A30 1.92578 0.00316 0.00183 0.00031 0.00225 1.92803 A31 1.89476 0.00271 0.00082 0.00687 0.00754 1.90230 A32 1.87070 0.00454 0.00179 0.01403 0.01578 1.88648 A33 1.89227 -0.00166 -0.00079 0.00442 0.00349 1.89576 A34 1.90694 -0.00080 -0.00063 -0.00305 -0.00368 1.90326 A35 1.80632 0.00570 0.00319 0.00544 0.00846 1.81479 A36 1.87965 0.00231 0.00127 0.02382 0.02479 1.90444 A37 2.11327 -0.00902 -0.00482 -0.01789 -0.02279 2.09048 A38 1.92015 -0.00327 -0.00162 -0.02109 -0.02256 1.89759 A39 1.82339 0.00671 0.00351 0.01980 0.02288 1.84627 A40 1.94161 -0.00701 -0.00381 -0.01436 -0.01811 1.92350 A41 1.83033 0.00555 0.00302 0.00701 0.00999 1.84032 A42 1.89114 0.00148 0.00075 0.01330 0.01412 1.90525 A43 1.97488 0.00019 0.00013 0.00003 0.00017 1.97504 A44 1.90009 0.00328 0.00170 0.00676 0.00848 1.90857 A45 1.92364 -0.00354 -0.00182 -0.01245 -0.01429 1.90935 A46 1.98000 0.00258 0.00139 -0.00610 -0.00500 1.97500 A47 1.98290 -0.00418 -0.00217 -0.01647 -0.01879 1.96411 A48 1.84657 0.00469 0.00243 0.03190 0.03445 1.88102 A49 1.81365 -0.00301 -0.00167 -0.00587 -0.00762 1.80604 A50 1.96165 -0.00237 -0.00120 -0.00600 -0.00726 1.95439 A51 1.87967 0.00198 0.00106 0.00119 0.00228 1.88195 A52 1.94560 0.00677 0.00355 0.00710 0.01033 1.95593 A53 1.99753 -0.00730 -0.00383 -0.02409 -0.02783 1.96970 A54 1.85392 0.00405 0.00213 0.02760 0.02973 1.88364 A55 1.82478 -0.00294 -0.00150 -0.00488 -0.00640 1.81838 A56 1.94321 -0.00209 -0.00107 -0.00541 -0.00665 1.93656 A57 1.90033 0.00122 0.00057 -0.00161 -0.00097 1.89935 A58 2.16307 -0.02797 -0.01679 -0.01483 -0.03178 2.13129 A59 2.02777 0.04296 0.02588 0.01842 0.04412 2.07189 A60 2.09225 -0.01497 -0.00909 -0.00322 -0.01235 2.07990 A61 2.06555 -0.00186 -0.00000 -0.00666 -0.00665 2.05890 A62 2.12179 -0.00647 -0.00281 -0.00858 -0.01138 2.11041 A63 2.09582 0.00833 0.00281 0.01520 0.01798 2.11380 A64 2.13663 -0.00193 -0.00084 -0.00569 -0.00660 2.13003 A65 2.11780 -0.01112 -0.00573 -0.01912 -0.02485 2.09295 A66 2.02875 0.01304 0.00656 0.02476 0.03131 2.06007 A67 2.04594 -0.00016 0.00012 -0.00509 -0.00508 2.04086 A68 2.12645 0.00330 0.00202 0.00480 0.00688 2.13333 A69 2.11069 -0.00313 -0.00214 0.00030 -0.00178 2.10891 D1 -1.00480 0.01896 0.00972 0.04041 0.04860 -0.95620 D2 1.10838 -0.02511 -0.01348 -0.05276 -0.06483 1.04355 D3 -3.10624 0.00448 0.00300 -0.00038 0.00275 -3.10349 D4 2.89707 -0.01290 -0.00649 -0.03707 -0.04127 2.85580 D5 0.77927 0.02135 0.01138 0.04964 0.05901 0.83828 D6 -1.31015 -0.00675 -0.00366 -0.01003 -0.01396 -1.32411 D7 0.92473 0.02139 0.01160 0.04183 0.05218 0.97691 D8 3.04039 -0.02433 -0.01275 -0.05425 -0.06561 2.97478 D9 -1.13584 0.00178 0.00061 0.00411 0.00457 -1.13127 D10 -3.12994 -0.01007 -0.00517 -0.02659 -0.03021 3.12304 D11 1.09248 0.00952 0.00452 0.02946 0.03244 1.12491 D12 -1.05900 0.00210 0.00182 -0.00133 0.00048 -1.05853 D13 -1.03953 0.01680 0.00851 0.03524 0.04321 -0.99632 D14 1.03572 -0.02527 -0.01338 -0.04357 -0.05679 0.97892 D15 3.12235 0.00893 0.00498 0.01385 0.01922 3.14157 D16 -3.01322 -0.00833 -0.00358 -0.02083 -0.02330 -3.03652 D17 1.21797 0.02235 0.01198 0.04945 0.06108 1.27905 D18 -0.84091 -0.00838 -0.00518 -0.00090 -0.00684 -0.84775 D19 -3.03357 -0.00019 -0.00019 0.00794 0.00780 -3.02576 D20 1.13835 0.00195 0.00111 0.01566 0.01668 1.15503 D21 -0.94677 0.00048 0.00011 0.01345 0.01359 -0.93318 D22 1.13035 0.00237 0.00130 0.01058 0.01185 1.14220 D23 -3.08634 -0.00274 -0.00146 -0.01360 -0.01490 -3.10123 D24 -1.02796 0.00040 0.00022 -0.00067 -0.00057 -1.02853 D25 -1.06199 -0.00318 -0.00165 -0.02439 -0.02625 -1.08824 D26 -3.12828 0.00076 0.00035 -0.00654 -0.00630 -3.13459 D27 1.05762 0.00080 0.00044 -0.00924 -0.00848 1.04914 D28 -2.98396 0.00344 0.00191 0.00679 0.00870 -2.97525 D29 -0.71052 -0.00431 -0.00226 -0.01334 -0.01577 -0.72628 D30 1.21396 0.00648 0.00347 0.01996 0.02355 1.23751 D31 2.78097 0.00275 0.00145 0.00255 0.00401 2.78497 D32 0.64009 0.00297 0.00153 0.00619 0.00779 0.64788 D33 -1.41411 0.00350 0.00173 0.01066 0.01232 -1.40179 D34 0.10295 -0.00216 -0.00116 -0.02215 -0.02327 0.07968 D35 -3.03017 -0.00192 -0.00105 -0.01749 -0.01858 -3.04874 D36 -3.03569 -0.00169 -0.00091 -0.01739 -0.01826 -3.05395 D37 0.11438 -0.00146 -0.00080 -0.01272 -0.01357 0.10081 D38 -1.69428 -0.00076 -0.00038 -0.03248 -0.03284 -1.72712 D39 2.49538 -0.00119 -0.00062 -0.02387 -0.02449 2.47088 D40 0.36577 -0.00037 -0.00018 -0.01776 -0.01819 0.34758 D41 1.41665 -0.00170 -0.00084 -0.05322 -0.05388 1.36277 D42 -0.67688 -0.00213 -0.00108 -0.04461 -0.04553 -0.72241 D43 -2.80648 -0.00131 -0.00063 -0.03849 -0.03923 -2.84571 D44 0.10002 -0.00289 -0.00153 -0.04217 -0.04329 0.05674 D45 -3.05693 -0.00075 -0.00042 -0.01195 -0.01228 -3.06921 D46 -3.01205 -0.00170 -0.00091 -0.02212 -0.02256 -3.03460 D47 0.11418 0.00044 0.00020 0.00811 0.00845 0.12263 D48 3.06222 0.00185 0.00091 0.02902 0.03024 3.09246 D49 -0.08353 0.00092 0.00046 0.01501 0.01588 -0.06765 D50 -0.10914 0.00048 0.00021 0.00858 0.00884 -0.10030 D51 3.02830 -0.00044 -0.00024 -0.00543 -0.00552 3.02278 D52 3.07541 0.00080 0.00036 0.01149 0.01276 3.08817 D53 -0.05198 -0.00061 -0.00029 -0.01619 -0.01655 -0.06852 D54 3.12936 0.00150 0.00079 0.01300 0.01399 -3.13984 D55 -0.02058 0.00119 0.00065 0.00829 0.00914 -0.01145 D56 1.11460 0.00031 0.00014 0.08284 0.08294 1.19753 D57 -3.11334 0.00269 0.00145 0.08192 0.08336 -3.02999 D58 -0.96818 0.00067 0.00045 0.07088 0.07129 -0.89689 D59 -3.04460 -0.00181 -0.00079 0.06841 0.06757 -2.97704 D60 -0.98936 0.00057 0.00053 0.06749 0.06799 -0.92138 D61 1.15580 -0.00145 -0.00048 0.05645 0.05592 1.21172 D62 -1.00400 0.00006 -0.00034 0.08465 0.08437 -0.91963 D63 1.05124 0.00244 0.00097 0.08373 0.08479 1.13604 D64 -3.08678 0.00042 -0.00003 0.07269 0.07273 -3.01405 D65 2.64488 -0.00081 -0.00034 -0.01162 -0.01179 2.63309 D66 0.48304 0.00492 0.00267 0.01642 0.01927 0.50231 D67 -1.54425 0.00546 0.00297 0.02129 0.02436 -1.51989 D68 -1.49620 -0.00299 -0.00165 -0.02302 -0.02458 -1.52078 D69 2.62515 0.00274 0.00137 0.00502 0.00648 2.63163 D70 0.59786 0.00327 0.00166 0.00989 0.01157 0.60943 D71 0.67911 -0.00797 -0.00419 -0.04708 -0.05144 0.62767 D72 -1.48273 -0.00224 -0.00118 -0.01904 -0.02038 -1.50311 D73 2.77317 -0.00170 -0.00088 -0.01417 -0.01529 2.75787 D74 -2.46583 0.00342 0.00174 0.02923 0.03103 -2.43481 D75 -0.29868 -0.00347 -0.00185 0.00075 -0.00112 -0.29979 D76 1.75049 -0.00475 -0.00257 -0.00663 -0.00912 1.74137 D77 1.69817 0.00825 0.00434 0.04221 0.04658 1.74475 D78 -2.41786 0.00135 0.00075 0.01373 0.01444 -2.40342 D79 -0.36869 0.00007 0.00003 0.00634 0.00644 -0.36225 D80 -0.43389 0.00647 0.00338 0.04261 0.04598 -0.38791 D81 1.73326 -0.00043 -0.00020 0.01413 0.01384 1.74710 D82 -2.50075 -0.00171 -0.00092 0.00675 0.00584 -2.49491 D83 -0.13781 0.00264 0.00141 0.00283 0.00424 -0.13357 D84 -2.27135 0.00059 0.00032 0.01169 0.01185 -2.25950 D85 1.93344 0.00400 0.00208 0.02139 0.02342 1.95686 D86 2.02214 0.00130 0.00069 -0.01852 -0.01767 2.00447 D87 -0.11139 -0.00076 -0.00040 -0.00966 -0.01006 -0.12146 D88 -2.18979 0.00265 0.00136 0.00004 0.00151 -2.18828 D89 -2.17695 -0.00202 -0.00104 -0.02781 -0.02877 -2.20572 D90 1.97269 -0.00407 -0.00213 -0.01896 -0.02116 1.95153 D91 -0.10570 -0.00067 -0.00037 -0.00926 -0.00959 -0.11529 D92 -3.12297 0.00037 0.00021 0.00312 0.00336 -3.11961 D93 0.03437 0.00002 -0.00003 0.00190 0.00196 0.03633 D94 0.02725 0.00066 0.00034 0.00798 0.00832 0.03557 D95 -3.09860 0.00031 0.00010 0.00676 0.00693 -3.09167 D96 0.03961 -0.00167 -0.00096 -0.01640 -0.01737 0.02224 D97 -3.11757 -0.00126 -0.00068 -0.01514 -0.01591 -3.13349 D98 -3.09803 -0.00073 -0.00050 -0.00297 -0.00314 -3.10118 D99 0.02797 -0.00033 -0.00023 -0.00171 -0.00169 0.02628 Item Value Threshold Converged? Maximum Force 0.118395 0.002500 NO RMS Force 0.024454 0.001667 NO Maximum Displacement 0.471153 0.010000 NO RMS Displacement 0.111382 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.784927 0.000000 3 O 1.532251 1.530189 0.000000 4 O 1.517474 3.211758 2.445459 0.000000 5 O 1.515442 3.284079 2.470155 2.434556 0.000000 6 O 3.934940 1.514950 2.423749 4.500498 4.563048 7 O 3.274974 1.514011 2.433464 2.961861 3.971602 8 O 7.407059 8.291785 8.212415 5.941993 7.675889 9 O 5.872347 7.455671 6.914288 4.505937 6.382770 10 O 4.297578 4.751804 4.844028 2.920654 4.568783 11 O 1.465788 3.946307 2.447678 2.493821 2.472273 12 O 3.370013 1.464193 2.507315 3.889520 3.179044 13 O 7.120828 6.360739 7.057364 5.848381 7.561525 14 N 9.620030 8.600296 9.592281 8.649313 9.365633 15 N 6.484416 6.329090 6.819083 5.202654 6.546764 16 N 8.145558 7.226381 8.110504 7.013701 8.196374 17 C 2.601722 4.448370 3.773702 1.375542 3.005643 18 C 5.712666 6.039548 6.232862 4.291310 5.968323 19 C 3.878826 5.077167 4.733751 2.397518 4.368983 20 C 6.171922 7.077490 7.002179 4.754976 6.325855 21 C 5.160123 6.576800 6.187247 3.775892 5.442506 22 C 7.150313 6.502107 7.213774 5.909340 7.347073 23 C 8.492937 7.682397 8.558150 7.442644 8.310376 24 C 6.883208 6.803667 7.310485 5.746456 6.642297 25 C 7.907658 7.489036 8.189157 6.877933 7.563577 26 H 2.128619 3.498497 2.730896 3.297484 0.926472 27 H 4.185745 2.135888 2.688985 4.672892 5.061895 28 H 4.136041 2.120582 3.298551 3.726701 4.670997 29 H 8.036174 8.684468 8.755114 6.581593 8.226138 30 H 5.444633 7.304892 6.577906 4.205090 6.026606 31 H 10.089123 8.858707 9.937183 9.123511 9.926205 32 H 10.087226 9.154666 10.123570 9.168822 9.699564 33 H 2.945444 5.219669 4.287441 2.026711 3.439426 34 H 2.877912 4.646730 4.094996 2.036934 2.689743 35 H 6.078370 6.288913 6.481236 4.603038 6.570523 36 H 4.094098 5.143708 4.768364 2.601716 4.910574 37 H 6.491903 7.437525 7.391882 5.197069 6.389238 38 H 5.158587 6.852697 6.358510 3.965349 5.190164 39 H 6.600595 6.881889 7.217138 5.516795 6.219194 40 H 8.392801 8.050579 8.732996 7.462847 7.873880 6 7 8 9 10 6 O 0.000000 7 O 2.450864 0.000000 8 O 9.560690 7.161594 0.000000 9 O 8.693717 6.570735 2.648934 0.000000 10 O 6.085838 3.725745 3.584552 3.532852 0.000000 11 O 4.779359 4.497005 8.131648 6.198593 5.393943 12 O 2.438130 2.486575 8.627239 8.031135 5.050919 13 O 7.219599 4.921465 4.477464 5.751704 3.450954 14 N 9.543889 7.613064 6.801718 8.764946 6.127659 15 N 7.544009 5.155544 3.323940 4.797449 2.332713 16 N 8.168216 6.006184 5.255131 7.022137 4.408885 17 C 5.814868 4.038754 4.910382 3.404698 2.428027 18 C 7.297239 4.864411 2.482078 3.421960 1.432682 19 C 6.388958 4.214093 3.548562 2.468111 1.428112 20 C 8.419361 6.056851 1.421992 2.474958 2.351640 21 C 7.923353 5.729834 2.468288 1.424545 2.370967 22 C 7.516549 5.193221 4.226857 5.771183 3.238119 23 C 8.721072 6.629165 5.588825 7.458600 4.834459 24 C 8.101040 5.839186 3.884295 5.448956 3.054344 25 C 8.697730 6.567659 5.016121 6.780780 4.288626 26 H 4.599973 4.466321 8.577887 7.291280 5.439896 27 H 0.928688 2.723088 9.692150 8.713017 6.343056 28 H 2.820434 0.926341 7.215232 6.956961 3.860661 29 H 9.942466 7.507032 0.974651 3.618384 3.966743 30 H 8.512177 6.564663 3.616893 0.974976 3.918971 31 H 9.677705 7.823590 7.366095 9.328141 6.650893 32 H 10.144572 8.266618 7.254621 9.251944 6.679945 33 H 6.497452 4.919463 5.198368 3.191192 3.359589 34 H 6.111185 4.399879 5.087211 3.923267 2.604348 35 H 7.407011 4.971043 2.527879 3.416036 2.070752 36 H 6.285656 4.147581 3.806436 2.507583 2.068251 37 H 8.850331 6.543603 2.042771 3.218128 2.853327 38 H 8.269441 6.208435 3.131545 2.048787 2.970228 39 H 8.273992 6.068481 3.803599 5.124091 3.043235 40 H 9.290610 7.269993 5.662197 7.404360 5.024384 11 12 13 14 15 11 O 0.000000 12 O 4.648151 0.000000 13 O 8.276158 6.719303 0.000000 14 N 11.005417 8.161652 4.470294 0.000000 15 N 7.680528 6.363952 2.289747 4.034206 0.000000 16 N 9.456951 7.137079 2.215432 2.255911 2.356274 17 C 3.310903 4.892782 5.757084 8.386688 4.703174 18 C 6.745018 6.311673 2.758316 5.464292 1.431782 19 C 4.653736 5.587633 4.522848 7.494727 3.561377 20 C 7.001907 7.317351 4.160177 6.378473 2.580571 21 C 5.767189 6.960490 5.064573 7.674523 3.732752 22 C 8.386368 6.610184 1.228509 3.507629 1.386582 23 C 9.842574 7.358290 3.418871 1.322168 2.712835 24 C 8.125090 6.554561 3.493602 3.572647 1.357030 25 C 9.222665 7.071643 3.971424 2.373827 2.371576 26 H 2.812872 3.191948 8.329132 9.923617 7.333494 27 H 4.838003 3.299818 7.346621 10.029765 7.863691 28 H 5.405496 2.730132 4.440344 6.938030 4.870408 29 H 8.867210 8.927806 4.250030 6.116796 3.075621 30 H 5.567387 7.942957 6.427968 9.519977 5.515914 31 H 11.480974 8.482463 4.538456 0.975011 4.580032 32 H 11.477352 8.591693 5.355083 0.974308 4.626223 33 H 3.150355 5.747343 6.620963 9.370645 5.582967 34 H 3.727905 4.755925 6.037098 8.067206 4.632629 35 H 7.019318 6.768743 2.339248 5.873831 2.065052 36 H 4.714501 5.909328 4.432970 7.965804 4.023857 37 H 7.371163 7.471509 4.752702 6.144823 2.764660 38 H 5.698530 7.081229 5.938561 8.065355 4.320737 39 H 7.778233 6.570736 4.350721 4.420110 2.079625 40 H 9.706245 7.474276 5.010193 2.652441 3.312292 16 17 18 19 20 16 N 0.000000 17 C 6.805920 0.000000 18 C 3.663005 3.639559 0.000000 19 C 5.735910 1.531322 2.293442 0.000000 20 C 4.850311 3.708267 1.550583 2.441993 0.000000 21 C 6.061020 2.572027 2.430533 1.550166 1.544849 22 C 1.345607 5.661150 2.437787 4.492692 3.761681 23 C 1.310109 7.125952 4.143756 6.185920 5.094322 24 C 2.697841 5.140492 2.433455 4.252285 3.047340 25 C 2.365714 6.384996 3.684858 5.562367 4.347210 26 H 8.871175 3.926229 6.836466 5.293899 7.214828 27 H 8.507875 6.020619 7.514037 6.528003 8.631507 28 H 5.383329 4.652238 4.818747 4.611237 6.155444 29 H 4.716732 5.606835 2.663601 4.232087 1.933320 30 H 7.765115 3.144224 4.115303 2.618532 3.289641 31 H 2.438827 8.960358 5.983715 8.028684 7.011594 32 H 3.147737 8.842057 6.045168 8.026032 6.810063 33 H 7.765352 1.096937 4.394733 2.154445 4.159833 34 H 6.734516 1.096441 3.786025 2.142356 3.758471 35 H 3.830570 4.096678 1.097845 2.619044 2.129706 36 H 6.011947 2.160578 2.704350 1.098988 3.020551 37 H 4.969329 4.074721 2.208058 3.101436 1.095385 38 H 6.676094 2.609910 3.205962 2.196807 2.164864 39 H 3.735063 4.745152 2.643381 4.030946 2.803407 40 H 3.310574 6.917939 4.519535 6.236196 4.972807 21 22 23 24 25 21 C 0.000000 22 C 4.867768 0.000000 23 C 6.366746 2.319495 0.000000 24 C 4.230052 2.360253 2.352532 0.000000 25 C 5.581127 2.744444 1.405953 1.353974 0.000000 26 H 6.352437 8.095681 8.933867 7.357522 8.192806 27 H 8.076773 7.781611 9.171169 8.546288 9.203013 28 H 6.057885 4.708344 6.035651 5.551085 6.128434 29 H 3.286024 3.864302 4.978556 3.524937 4.480056 30 H 1.932914 6.492237 8.203943 6.143632 7.493683 31 H 8.296549 3.782344 1.992871 4.343365 3.254312 32 H 8.114505 4.314802 2.006340 3.907786 2.575661 33 H 2.749453 6.577696 8.092527 6.022043 7.307422 34 H 2.832641 5.719827 6.853518 4.775486 5.956976 35 H 2.835348 2.507693 4.592454 3.307186 4.420443 36 H 2.177709 4.696331 6.661128 4.956135 6.230328 37 H 2.150018 4.091575 4.924915 2.703382 3.934559 38 H 1.097936 5.583465 6.793748 4.507332 5.822878 39 H 3.827242 3.304119 3.294038 1.038234 2.057309 40 H 6.160762 3.783913 2.148943 2.087637 1.039999 26 27 28 29 30 26 H 0.000000 27 H 5.160934 0.000000 28 H 5.140693 3.143202 0.000000 29 H 9.108406 10.113594 7.445625 0.000000 30 H 6.908549 8.497830 7.067288 4.582940 0.000000 31 H 10.475841 10.122390 7.077542 6.675356 10.086899 32 H 10.218670 10.686017 7.621331 6.545459 10.003686 33 H 4.294869 6.618511 5.605742 6.007064 2.641817 34 H 3.567676 6.465693 4.929911 5.687631 3.762771 35 H 7.453253 7.497395 4.907831 2.746944 4.133300 36 H 5.820329 6.270122 4.571373 4.529758 2.587873 37 H 7.227693 9.160811 6.615326 2.249473 3.945187 38 H 6.053484 8.498812 6.588590 3.877998 2.259871 39 H 6.929505 8.750658 5.917083 3.586849 5.756680 40 H 8.439338 9.861979 6.854925 5.116412 8.091197 31 32 33 34 35 31 H 0.000000 32 H 1.682951 0.000000 33 H 9.960041 9.811800 0.000000 34 H 8.721658 8.416594 1.781421 0.000000 35 H 6.249599 6.563941 4.753894 4.490238 0.000000 36 H 8.396045 8.590564 2.543417 3.050352 2.567509 37 H 6.889732 6.428955 4.543400 3.823232 3.040043 38 H 8.772220 8.393808 2.628879 2.527874 3.816496 39 H 5.258099 4.598206 5.550409 4.223639 3.674572 40 H 3.619452 2.455091 7.813150 6.349020 5.342351 36 37 38 39 40 36 H 0.000000 37 H 3.895284 0.000000 38 H 3.024650 2.237706 0.000000 39 H 4.899534 2.157007 3.868052 0.000000 40 H 7.003440 4.363293 6.237963 2.375177 0.000000 Framework group C1[X(C9H15N3O11P2)] Deg. of freedom 114 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.513957 0.653453 0.478106 2 15 0 3.144848 -1.977331 -0.357692 3 8 0 3.895489 -0.649894 -0.231481 4 8 0 2.161056 1.066589 -0.071173 5 8 0 3.315270 0.352948 1.950106 6 8 0 4.033928 -2.866017 -1.203178 7 8 0 1.890910 -1.677933 -1.151562 8 8 0 -3.396144 3.115056 -0.549285 9 8 0 -0.993325 4.212164 -0.748449 10 8 0 -0.741615 0.745851 -0.114134 11 8 0 4.562343 1.653850 0.257594 12 8 0 2.873354 -2.624471 0.927362 13 8 0 -2.885597 -1.035860 -2.148324 14 7 0 -5.263570 -3.259207 0.915253 15 7 0 -2.901383 -0.132822 -0.044229 16 7 0 -4.076174 -2.095542 -0.609578 17 6 0 1.273056 1.975134 0.456198 18 6 0 -2.113175 0.992763 -0.446454 19 6 0 -0.043604 1.973666 -0.325691 20 6 0 -2.400062 2.390251 0.161025 21 6 0 -1.022157 3.087893 0.125914 22 6 0 -3.265844 -1.087647 -0.981292 23 6 0 -4.468997 -2.241169 0.631740 24 6 0 -3.255489 -0.323541 1.251829 25 6 0 -4.046781 -1.352754 1.636308 26 1 0 4.001833 -0.043859 2.429196 27 1 0 4.294197 -2.589522 -2.050688 28 1 0 1.261794 -2.349310 -1.259139 29 1 0 -4.225288 2.615606 -0.435204 30 1 0 -0.086070 4.565424 -0.696762 31 1 0 -5.481653 -3.907583 0.220491 32 1 0 -5.640732 -3.368753 1.806895 33 1 0 1.709593 2.980758 0.418418 34 1 0 1.048757 1.729899 1.501058 35 1 0 -2.203186 1.115563 -1.533690 36 1 0 0.169382 2.087452 -1.397821 37 1 0 -2.716437 2.325185 1.207706 38 1 0 -0.777267 3.439597 1.136753 39 1 0 -2.903748 0.321866 1.985080 40 1 0 -4.312405 -1.476997 2.634108 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2521895 0.1149081 0.0885301 413 basis functions, 808 primitive gaussians, 413 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2860.9106853394 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -2026.46152803 A.U. after 12 cycles Convg = 0.9879D-08 -V/T = 2.0060 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.084703404 RMS 0.017083902 Step number 3 out of a maximum of 219 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 --- 0.00233 0.00289 0.00986 0.01318 0.01350 Eigenvalues --- 0.01351 0.01988 0.02465 0.02519 0.02550 Eigenvalues --- 0.02587 0.02629 0.02646 0.02903 0.02914 Eigenvalues --- 0.03007 0.03246 0.03250 0.03581 0.04246 Eigenvalues --- 0.04603 0.05040 0.05133 0.05153 0.05258 Eigenvalues --- 0.05329 0.05332 0.05342 0.05445 0.05476 Eigenvalues --- 0.05525 0.05753 0.05991 0.06068 0.06276 Eigenvalues --- 0.07751 0.08894 0.10560 0.11674 0.13515 Eigenvalues --- 0.13966 0.14221 0.14434 0.14681 0.14983 Eigenvalues --- 0.15173 0.15316 0.15503 0.15855 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16013 0.16209 0.17050 0.19226 0.20209 Eigenvalues --- 0.21990 0.22055 0.22135 0.22325 0.22337 Eigenvalues --- 0.22455 0.24452 0.24927 0.24972 0.24983 Eigenvalues --- 0.24999 0.25105 0.25599 0.25625 0.27045 Eigenvalues --- 0.27630 0.28002 0.33690 0.33984 0.34211 Eigenvalues --- 0.34247 0.34295 0.34689 0.37970 0.38140 Eigenvalues --- 0.41207 0.41515 0.41603 0.48230 0.48701 Eigenvalues --- 0.49549 0.51134 0.51381 0.51989 0.53035 Eigenvalues --- 0.55619 0.56958 0.61080 0.61347 0.63129 Eigenvalues --- 0.67557 0.70213 0.73107 0.77101 0.77246 Eigenvalues --- 0.80991 0.91894 0.93901 0.94394 0.96118 Eigenvalues --- 0.98360 0.99949 0.99984 1.019791000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.701 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 3.04610 -2.04610 Cosine: 0.701 > 0.500 Length: 1.423 GDIIS step was calculated using 2 of the last 3 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.591 Iteration 1 RMS(Cart)= 0.22099003 RMS(Int)= 0.00542644 Iteration 2 RMS(Cart)= 0.01755049 RMS(Int)= 0.00116084 Iteration 3 RMS(Cart)= 0.00017050 RMS(Int)= 0.00115972 Iteration 4 RMS(Cart)= 0.00000073 RMS(Int)= 0.00115972 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89554 0.08470 0.06435 0.01744 0.08179 2.97732 R2 2.86761 0.06195 0.04975 0.01414 0.06390 2.93151 R3 2.86377 0.07783 0.05919 0.01801 0.07720 2.94097 R4 2.76994 0.01919 0.01602 -0.00906 0.00696 2.77690 R5 2.89164 0.08331 0.06312 0.02026 0.08338 2.97502 R6 2.86284 0.08186 0.06066 0.01404 0.07471 2.93755 R7 2.86107 0.07974 0.05951 0.01768 0.07719 2.93825 R8 2.76692 0.01827 0.01505 -0.00699 0.00806 2.77499 R9 2.59940 0.03505 0.03907 0.01358 0.05264 2.65204 R10 1.75078 0.04678 0.03359 0.00954 0.04313 1.79391 R11 1.75497 0.04660 0.03428 0.00637 0.04065 1.79561 R12 1.75053 0.04701 0.03356 0.01053 0.04409 1.79462 R13 2.68718 -0.00473 -0.00561 -0.01015 -0.01576 2.67142 R14 1.84182 -0.00393 -0.00577 0.00060 -0.00517 1.83665 R15 2.69200 -0.00343 -0.00271 -0.01203 -0.01474 2.67726 R16 1.84244 -0.00456 -0.00682 0.00094 -0.00588 1.83656 R17 2.70738 -0.00082 -0.00372 -0.00259 -0.00628 2.70109 R18 2.69874 -0.00289 -0.00824 0.00277 -0.00560 2.69314 R19 2.32154 0.00228 -0.00406 -0.00295 -0.00701 2.31454 R20 2.49854 0.03738 0.03001 0.00523 0.03525 2.53378 R21 1.84250 0.03475 0.03145 0.00456 0.03602 1.87852 R22 1.84118 0.03366 0.03071 0.00364 0.03435 1.87553 R23 2.70568 0.00530 0.00612 0.01169 0.01782 2.72349 R24 2.62026 0.03561 0.04159 0.01428 0.05602 2.67628 R25 2.56442 0.01146 0.01157 -0.00056 0.01105 2.57546 R26 2.54283 0.02769 0.02555 -0.00052 0.02516 2.56799 R27 2.47575 0.01549 0.01007 0.00069 0.01073 2.48648 R28 2.89378 -0.00791 -0.02113 -0.00026 -0.02139 2.87239 R29 2.07291 0.00168 0.00231 0.00004 0.00235 2.07526 R30 2.07197 0.00068 0.00105 -0.00228 -0.00123 2.07075 R31 2.93018 -0.00203 -0.00352 0.00158 -0.00182 2.92836 R32 2.07463 -0.00174 -0.00283 -0.00274 -0.00557 2.06906 R33 2.92939 0.00129 0.00251 0.00355 0.00596 2.93535 R34 2.07679 0.00086 0.00226 -0.00095 0.00130 2.07809 R35 2.91934 0.00073 0.00265 0.01390 0.01661 2.93595 R36 2.06998 0.00259 0.00515 -0.00094 0.00422 2.07419 R37 2.07480 0.00168 0.00350 0.00008 0.00358 2.07838 R38 2.65687 0.03181 0.03466 0.00137 0.03587 2.69273 R39 2.55864 0.00370 0.00110 0.00034 0.00131 2.55995 R40 1.96198 0.03628 0.04198 0.00373 0.04571 2.00769 R41 1.96531 0.03504 0.04165 0.00274 0.04439 2.00971 A1 1.86079 -0.01544 -0.07076 0.01483 -0.06114 1.79966 A2 1.88999 -0.00331 -0.03978 0.01377 -0.03271 1.85727 A3 1.91004 0.00436 0.03177 -0.00449 0.02842 1.93846 A4 1.86365 -0.01448 -0.06229 0.00400 -0.06382 1.79983 A5 1.97948 0.01276 0.06514 -0.00683 0.05964 2.03912 A6 1.95545 0.01381 0.07096 -0.01856 0.05301 2.00846 A7 1.84110 -0.00838 -0.04760 0.00771 -0.04289 1.79821 A8 1.85249 -0.01930 -0.07816 0.01793 -0.06249 1.79001 A9 1.98448 0.00465 0.02756 0.00464 0.03366 2.01814 A10 1.88539 0.00150 -0.01112 -0.00216 -0.01815 1.86723 A11 1.91704 0.00744 0.04241 -0.01617 0.02575 1.94279 A12 1.97581 0.01204 0.06025 -0.01022 0.04999 2.02580 A13 2.28359 0.01793 0.01040 0.01649 0.02689 2.31048 A14 2.23521 0.00107 -0.01187 -0.00240 -0.01428 2.22093 A15 2.08296 -0.00222 -0.03542 -0.00854 -0.04396 2.03899 A16 2.09340 0.00035 -0.01991 -0.03124 -0.05115 2.04225 A17 2.07151 -0.00349 -0.03755 -0.00763 -0.04518 2.02633 A18 1.85068 0.00347 0.01435 0.00033 0.01468 1.86536 A19 1.84652 0.00420 0.01753 0.00164 0.01917 1.86569 A20 1.86020 -0.00470 -0.02073 0.00968 -0.01111 1.84909 A21 2.08708 -0.00281 -0.01159 -0.00250 -0.01410 2.07298 A22 2.11232 0.00344 0.01102 0.00221 0.01321 2.12554 A23 2.08375 -0.00063 0.00054 0.00027 0.00079 2.08454 A24 2.09001 -0.00782 -0.02091 0.00112 -0.02038 2.06963 A25 2.12051 -0.00193 -0.00049 -0.00120 -0.00236 2.11815 A26 2.07154 0.00970 0.02051 -0.00114 0.01918 2.09072 A27 2.12417 -0.00376 -0.01354 0.00196 -0.01124 2.11293 A28 1.93765 -0.00819 -0.02879 -0.01028 -0.03909 1.89856 A29 1.91283 0.00241 -0.00504 0.01798 0.01320 1.92603 A30 1.92803 0.00195 0.00272 -0.01540 -0.01269 1.91534 A31 1.90230 0.00225 0.00912 0.01305 0.02195 1.92426 A32 1.88648 0.00292 0.01908 -0.00726 0.01127 1.89775 A33 1.89576 -0.00122 0.00422 0.00215 0.00593 1.90169 A34 1.90326 -0.00011 -0.00445 0.00493 0.00048 1.90374 A35 1.81479 0.00339 0.01023 -0.00400 0.00587 1.82066 A36 1.90444 0.00103 0.02997 -0.00867 0.02059 1.92502 A37 2.09048 -0.00578 -0.02755 0.00390 -0.02377 2.06671 A38 1.89759 -0.00220 -0.02728 -0.00026 -0.02716 1.87043 A39 1.84627 0.00439 0.02767 0.00253 0.02922 1.87550 A40 1.92350 -0.00425 -0.02190 0.00721 -0.01466 1.90884 A41 1.84032 0.00287 0.01208 -0.00594 0.00609 1.84642 A42 1.90525 0.00092 0.01707 -0.01092 0.00624 1.91149 A43 1.97504 0.00126 0.00020 0.01714 0.01740 1.99244 A44 1.90857 0.00140 0.01025 -0.01009 0.00022 1.90878 A45 1.90935 -0.00219 -0.01728 0.00199 -0.01527 1.89408 A46 1.97500 0.00174 -0.00604 0.00578 -0.00076 1.97424 A47 1.96411 -0.00239 -0.02272 0.00879 -0.01418 1.94993 A48 1.88102 0.00263 0.04165 -0.01479 0.02709 1.90811 A49 1.80604 -0.00194 -0.00921 0.00351 -0.00577 1.80027 A50 1.95439 -0.00175 -0.00878 -0.00802 -0.01687 1.93753 A51 1.88195 0.00144 0.00276 0.00578 0.00849 1.89044 A52 1.95593 0.00413 0.01249 -0.00401 0.00777 1.96370 A53 1.96970 -0.00424 -0.03365 0.00666 -0.02684 1.94286 A54 1.88364 0.00224 0.03594 -0.01127 0.02473 1.90837 A55 1.81838 -0.00202 -0.00773 -0.00220 -0.01004 1.80835 A56 1.93656 -0.00137 -0.00804 0.00186 -0.00645 1.93011 A57 1.89935 0.00101 -0.00118 0.01002 0.00899 1.90834 A58 2.13129 -0.01745 -0.03843 0.00717 -0.03210 2.09919 A59 2.07189 0.02786 0.05335 -0.00415 0.04833 2.12022 A60 2.07990 -0.01041 -0.01493 -0.00175 -0.01694 2.06296 A61 2.05890 -0.00094 -0.00804 0.00168 -0.00633 2.05257 A62 2.11041 -0.00466 -0.01376 -0.00315 -0.01688 2.09353 A63 2.11380 0.00560 0.02174 0.00162 0.02327 2.13707 A64 2.13003 -0.00105 -0.00798 0.00235 -0.00565 2.12438 A65 2.09295 -0.00786 -0.03005 -0.00716 -0.03725 2.05569 A66 2.06007 0.00890 0.03786 0.00489 0.04266 2.10273 A67 2.04086 -0.00005 -0.00614 -0.00050 -0.00684 2.03401 A68 2.13333 0.00174 0.00831 -0.00466 0.00372 2.13705 A69 2.10891 -0.00169 -0.00215 0.00500 0.00292 2.11183 D1 -0.95620 0.01064 0.05876 -0.02463 0.03080 -0.92540 D2 1.04355 -0.01542 -0.07839 -0.00596 -0.08123 0.96232 D3 -3.10349 0.00212 0.00333 -0.02284 -0.01930 -3.12279 D4 2.85580 -0.00673 -0.04990 0.00059 -0.04423 2.81157 D5 0.83828 0.01132 0.07135 -0.02421 0.04255 0.88083 D6 -1.32411 -0.00410 -0.01688 0.00094 -0.01642 -1.34053 D7 0.97691 0.01274 0.06309 -0.00706 0.05303 1.02994 D8 2.97478 -0.01397 -0.07933 0.01878 -0.05725 2.91753 D9 -1.13127 0.00087 0.00552 0.00097 0.00620 -1.12508 D10 3.12304 -0.00530 -0.03652 0.00432 -0.02894 3.09410 D11 1.12491 0.00515 0.03922 -0.00451 0.03147 1.15638 D12 -1.05853 0.00097 0.00058 -0.00780 -0.00725 -1.06578 D13 -0.99632 0.01016 0.05224 -0.00530 0.04553 -0.95079 D14 0.97892 -0.01514 -0.06867 0.01784 -0.04995 0.92897 D15 3.14157 0.00546 0.02324 -0.00647 0.01730 -3.12432 D16 -3.03652 -0.00401 -0.02817 0.02380 -0.00196 -3.03847 D17 1.27905 0.01405 0.07385 0.00744 0.08013 1.35918 D18 -0.84775 -0.00427 -0.00827 0.03607 0.02655 -0.82120 D19 -3.02576 0.00057 0.00944 0.03310 0.04232 -2.98344 D20 1.15503 0.00142 0.02017 0.01160 0.03163 1.18666 D21 -0.93318 0.00019 0.01644 0.00716 0.02395 -0.90923 D22 1.14220 0.00124 0.01432 -0.01618 -0.00193 1.14027 D23 -3.10123 -0.00171 -0.01801 -0.00167 -0.01941 -3.12064 D24 -1.02853 0.00036 -0.00069 0.00107 0.00018 -1.02836 D25 -1.08824 -0.00218 -0.03174 -0.01584 -0.04793 -1.13617 D26 -3.13459 0.00043 -0.00762 -0.01477 -0.02262 3.12598 D27 1.04914 0.00029 -0.01025 -0.02381 -0.03349 1.01565 D28 -2.97525 0.00211 0.01053 -0.00352 0.00705 -2.96820 D29 -0.72628 -0.00280 -0.01906 0.00159 -0.01774 -0.74402 D30 1.23751 0.00423 0.02847 -0.00102 0.02768 1.26518 D31 2.78497 0.00275 0.00485 0.02878 0.03367 2.81864 D32 0.64788 0.00186 0.00942 0.00773 0.01730 0.66518 D33 -1.40179 0.00243 0.01490 0.01395 0.02880 -1.37299 D34 0.07968 -0.00151 -0.02814 -0.00635 -0.03460 0.04508 D35 -3.04874 -0.00162 -0.02246 -0.01879 -0.04114 -3.08988 D36 -3.05395 -0.00115 -0.02208 -0.00316 -0.02536 -3.07931 D37 0.10081 -0.00126 -0.01641 -0.01560 -0.03190 0.06891 D38 -1.72712 -0.00062 -0.03970 -0.03402 -0.07396 -1.80108 D39 2.47088 -0.00096 -0.02961 -0.03559 -0.06545 2.40543 D40 0.34758 -0.00072 -0.02200 -0.04177 -0.06465 0.28293 D41 1.36277 -0.00146 -0.06515 -0.06193 -0.12640 1.23638 D42 -0.72241 -0.00180 -0.05506 -0.06350 -0.11789 -0.84030 D43 -2.84571 -0.00156 -0.04744 -0.06968 -0.11709 -2.96280 D44 0.05674 -0.00104 -0.05234 0.03886 -0.01378 0.04295 D45 -3.06921 -0.00128 -0.01485 -0.05765 -0.07212 -3.14133 D46 -3.03460 0.00010 -0.02727 0.06599 0.03842 -2.99618 D47 0.12263 -0.00013 0.01021 -0.03052 -0.01991 0.10272 D48 3.09246 0.00173 0.03656 0.02958 0.06652 -3.12421 D49 -0.06765 0.00123 0.01920 0.03532 0.05551 -0.01214 D50 -0.10030 0.00040 0.01069 0.00202 0.01232 -0.08799 D51 3.02278 -0.00010 -0.00668 0.00776 0.00130 3.02408 D52 3.08817 0.00028 0.01543 -0.05824 -0.04336 3.04481 D53 -0.06852 0.00010 -0.02001 0.03506 0.01497 -0.05355 D54 -3.13984 0.00076 0.01692 -0.02327 -0.00645 3.13689 D55 -0.01145 0.00079 0.01105 -0.01084 -0.00006 -0.01151 D56 1.19753 -0.00071 0.10028 -0.22919 -0.12883 1.06871 D57 -3.02999 0.00084 0.10079 -0.22082 -0.12004 3.13315 D58 -0.89689 -0.00010 0.08620 -0.21386 -0.12762 -1.02451 D59 -2.97704 -0.00141 0.08169 -0.20480 -0.12327 -3.10031 D60 -0.92138 0.00014 0.08220 -0.19642 -0.11449 -1.03586 D61 1.21172 -0.00080 0.06761 -0.18947 -0.12206 1.08966 D62 -0.91963 0.00002 0.10201 -0.19912 -0.09688 -1.01651 D63 1.13604 0.00157 0.10252 -0.19074 -0.08810 1.04794 D64 -3.01405 0.00063 0.08793 -0.18379 -0.09568 -3.10973 D65 2.63309 -0.00042 -0.01425 0.00390 -0.01001 2.62308 D66 0.50231 0.00281 0.02330 -0.01231 0.01133 0.51365 D67 -1.51989 0.00302 0.02946 -0.01736 0.01226 -1.50762 D68 -1.52078 -0.00152 -0.02972 0.00963 -0.01984 -1.54062 D69 2.63163 0.00171 0.00783 -0.00657 0.00151 2.63313 D70 0.60943 0.00192 0.01399 -0.01163 0.00244 0.61186 D71 0.62767 -0.00480 -0.06220 0.01424 -0.04835 0.57932 D72 -1.50311 -0.00157 -0.02465 -0.00196 -0.02700 -1.53012 D73 2.75787 -0.00136 -0.01849 -0.00702 -0.02607 2.73180 D74 -2.43481 0.00225 0.03751 -0.01483 0.02280 -2.41200 D75 -0.29979 -0.00190 -0.00135 -0.01039 -0.01175 -0.31155 D76 1.74137 -0.00250 -0.01103 0.00103 -0.00983 1.73155 D77 1.74475 0.00486 0.05632 -0.02960 0.02672 1.77148 D78 -2.40342 0.00072 0.01746 -0.02515 -0.00783 -2.41125 D79 -0.36225 0.00011 0.00778 -0.01374 -0.00590 -0.36816 D80 -0.38791 0.00379 0.05560 -0.02982 0.02579 -0.36212 D81 1.74710 -0.00035 0.01673 -0.02537 -0.00876 1.73834 D82 -2.49491 -0.00095 0.00706 -0.01396 -0.00684 -2.50175 D83 -0.13357 0.00146 0.00513 -0.00324 0.00196 -0.13161 D84 -2.25950 0.00011 0.01433 -0.00063 0.01334 -2.24616 D85 1.95686 0.00227 0.02832 -0.00636 0.02188 1.97873 D86 2.00447 0.00101 -0.02137 0.01087 -0.01018 1.99430 D87 -0.12146 -0.00034 -0.01217 0.01348 0.00120 -0.12026 D88 -2.18828 0.00182 0.00183 0.00775 0.00974 -2.17854 D89 -2.20572 -0.00130 -0.03479 0.00605 -0.02854 -2.23426 D90 1.95153 -0.00266 -0.02559 0.00866 -0.01716 1.93438 D91 -0.11529 -0.00049 -0.01160 0.00293 -0.00862 -0.12391 D92 -3.11961 0.00025 0.00406 -0.00440 -0.00039 -3.12001 D93 0.03633 0.00020 0.00237 0.00840 0.01094 0.04727 D94 0.03557 0.00019 0.01006 -0.01724 -0.00702 0.02855 D95 -3.09167 0.00014 0.00838 -0.00443 0.00431 -3.08737 D96 0.02224 -0.00080 -0.02100 0.02140 0.00064 0.02289 D97 -3.13349 -0.00072 -0.01924 0.00870 -0.01050 3.13920 D98 -3.10118 -0.00013 -0.00380 0.01588 0.01278 -3.08840 D99 0.02628 -0.00006 -0.00204 0.00318 0.00163 0.02791 Item Value Threshold Converged? Maximum Force 0.084703 0.002500 NO RMS Force 0.017084 0.001667 NO Maximum Displacement 0.956909 0.010000 NO RMS Displacement 0.232702 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.881766 0.000000 3 O 1.575532 1.574313 0.000000 4 O 1.551288 3.233153 2.449035 0.000000 5 O 1.556294 3.325801 2.508007 2.434093 0.000000 6 O 4.011238 1.554483 2.449159 4.516724 4.638060 7 O 3.329047 1.554857 2.441445 2.918554 3.989534 8 O 7.384941 8.022933 8.074342 5.889946 7.539655 9 O 5.988772 7.435003 6.987597 4.572306 6.387288 10 O 4.192344 4.468223 4.623149 2.798011 4.390118 11 O 1.469470 4.054384 2.511174 2.573670 2.553413 12 O 3.509875 1.468459 2.575831 3.949120 3.264916 13 O 7.052476 6.045099 6.831259 5.770476 7.447103 14 N 9.307885 7.815114 9.006034 8.414867 8.965220 15 N 6.339157 5.856165 6.488669 5.066133 6.311743 16 N 7.964847 6.645552 7.696028 6.867825 7.949275 17 C 2.647939 4.473001 3.801764 1.403400 2.995794 18 C 5.613007 5.692660 5.992944 4.177151 5.782028 19 C 3.888965 4.993908 4.689808 2.377682 4.298171 20 C 6.147599 6.813452 6.859410 4.708184 6.186270 21 C 5.202370 6.465351 6.162359 3.786724 5.372676 22 C 7.045981 6.061772 6.911264 5.813992 7.180899 23 C 8.206176 6.949526 8.016419 7.213706 7.937148 24 C 6.624636 6.168829 6.843378 5.525120 6.269293 25 C 7.586126 6.732695 7.624591 6.619932 7.128261 26 H 2.157924 3.521831 2.754590 3.310112 0.949296 27 H 4.180934 2.158935 2.653388 4.611889 5.079483 28 H 4.210949 2.149115 3.324892 3.696550 4.696800 29 H 7.994241 8.354383 8.571124 6.515586 8.074773 30 H 5.653248 7.421865 6.775298 4.356868 6.126370 31 H 9.823593 8.134918 9.399880 8.927670 9.589792 32 H 9.730402 8.304305 9.481994 8.908906 9.238069 33 H 3.008996 5.279912 4.353360 2.060976 3.486845 34 H 2.895068 4.652514 4.096634 2.051623 2.633518 35 H 6.008427 5.984059 6.277539 4.515582 6.423488 36 H 4.148628 5.153061 4.797715 2.620760 4.896977 37 H 6.446582 7.112303 7.208866 5.139013 6.215592 38 H 5.207305 6.746163 6.343840 3.986496 5.117520 39 H 6.283503 6.234222 6.716895 5.236237 5.772316 40 H 8.023479 7.230016 8.111304 7.181457 7.371184 6 7 8 9 10 6 O 0.000000 7 O 2.499217 0.000000 8 O 9.299400 6.818582 0.000000 9 O 8.699254 6.434384 2.597679 0.000000 10 O 5.819118 3.404232 3.574708 3.526715 0.000000 11 O 4.854241 4.552210 8.249491 6.471139 5.361486 12 O 2.496431 2.565300 8.319844 7.976042 4.790542 13 O 6.849312 4.585168 4.359787 5.666430 3.490935 14 N 8.667386 6.978996 6.876301 8.771683 6.107309 15 N 7.061495 4.680333 3.314213 4.771053 2.338096 16 N 7.515043 5.485000 5.265786 7.013877 4.435373 17 C 5.848524 3.997086 4.894926 3.427335 2.403807 18 C 6.952784 4.468767 2.473818 3.393804 1.429357 19 C 6.319254 4.059571 3.528191 2.470853 1.425149 20 C 8.171001 5.732999 1.413652 2.453841 2.353677 21 C 7.836744 5.537982 2.457232 1.416747 2.376708 22 C 7.027142 4.755027 4.186749 5.743045 3.290180 23 C 7.925860 6.001019 5.634238 7.443777 4.801646 24 C 7.466932 5.260089 3.950538 5.438331 2.999876 25 C 7.915569 5.920677 5.098291 6.774897 4.229266 26 H 4.661502 4.488568 8.449074 7.327208 5.261602 27 H 0.950197 2.715780 9.404348 8.677796 6.032902 28 H 2.879932 0.949674 6.773350 6.748828 3.512711 29 H 9.608396 7.115900 0.971914 3.566190 3.966737 30 H 8.660981 6.551285 3.564713 0.971865 3.947169 31 H 8.840428 7.246598 7.417237 9.332930 6.657580 32 H 9.203049 7.598787 7.377082 9.283004 6.653742 33 H 6.559597 4.881916 5.252121 3.281951 3.356681 34 H 6.137498 4.378166 5.072069 3.901736 2.629227 35 H 7.086944 4.596327 2.535435 3.423279 2.080278 36 H 6.296993 4.066534 3.764166 2.495258 2.070670 37 H 8.545838 6.181926 2.056747 3.216673 2.839605 38 H 8.196771 6.031653 3.137178 2.061296 2.968467 39 H 7.647697 5.481151 3.873336 5.077866 2.925825 40 H 8.442433 6.601362 5.797735 7.427494 4.965134 11 12 13 14 15 11 O 0.000000 12 O 4.789097 0.000000 13 O 8.241475 6.433292 0.000000 14 N 10.747848 7.303446 4.526447 0.000000 15 N 7.616551 5.872701 2.292339 4.050812 0.000000 16 N 9.327153 6.538775 2.255017 2.272444 2.381427 17 C 3.418644 4.946225 5.767794 8.335525 4.689375 18 C 6.736877 5.962241 2.731560 5.490936 1.441209 19 C 4.749067 5.513124 4.527737 7.479481 3.558470 20 C 7.106151 7.021758 4.094672 6.410245 2.569789 21 C 5.940475 6.825950 5.034621 7.695410 3.734685 22 C 8.335575 6.175405 1.224800 3.534583 1.416229 23 C 9.619471 6.568614 3.445807 1.340819 2.710485 24 C 7.961441 5.860932 3.513125 3.594681 1.362875 25 C 8.985264 6.231682 4.003022 2.394983 2.373569 26 H 2.883741 3.251859 8.194734 9.437251 7.071908 27 H 4.831114 3.354588 6.939927 9.188973 7.368591 28 H 5.482764 2.790731 4.015961 6.190366 4.289369 29 H 8.959018 8.559168 4.110589 6.221038 3.074475 30 H 5.934569 8.026627 6.383586 9.542074 5.516683 31 H 11.255554 7.708657 4.597750 0.994071 4.604516 32 H 11.181364 7.640557 5.427476 0.992486 4.657784 33 H 3.296933 5.842156 6.617130 9.365035 5.607363 34 H 3.789063 4.795463 6.114350 8.076709 4.670459 35 H 7.037667 6.465520 2.245824 5.879758 2.051206 36 H 4.838429 5.924413 4.425016 7.953128 4.016764 37 H 7.464688 7.099056 4.680037 6.149346 2.727963 38 H 5.890999 6.945579 5.917779 8.078762 4.321463 39 H 7.567351 5.861467 4.360218 4.485361 2.082308 40 H 9.425042 6.537958 5.064579 2.678375 3.338770 16 17 18 19 20 16 N 0.000000 17 C 6.809837 0.000000 18 C 3.690271 3.615838 0.000000 19 C 5.754421 1.520003 2.278884 0.000000 20 C 4.862235 3.712198 1.549622 2.441805 0.000000 21 C 6.086371 2.579883 2.431126 1.553319 1.553639 22 C 1.358921 5.689031 2.456770 4.522763 3.751511 23 C 1.315787 7.069156 4.150765 6.157324 5.105821 24 C 2.738225 5.069158 2.445189 4.209624 3.071642 25 C 2.402804 6.299819 3.695884 5.514807 4.374731 26 H 8.571336 3.941623 6.644483 5.241782 7.080185 27 H 7.857566 5.981550 7.137665 6.401779 8.354998 28 H 4.735853 4.607010 4.346010 4.431279 5.745911 29 H 4.728481 5.600998 2.664413 4.218777 1.934116 30 H 7.784929 3.212914 4.111375 2.657484 3.282796 31 H 2.447206 8.940314 6.015471 8.034763 7.039071 32 H 3.186210 8.777332 6.088555 8.009768 6.869085 33 H 7.792013 1.098182 4.408261 2.161485 4.236693 34 H 6.806400 1.095791 3.803113 2.140332 3.765274 35 H 3.818933 4.090282 1.094899 2.632183 2.148992 36 H 6.024240 2.151327 2.679294 1.099677 3.006256 37 H 4.957504 4.085011 2.196782 3.099985 1.097616 38 H 6.702206 2.623655 3.208890 2.196333 2.180643 39 H 3.798993 4.601797 2.624319 3.923162 2.811398 40 H 3.365434 6.821034 4.553613 6.191534 5.035190 21 22 23 24 25 21 C 0.000000 22 C 4.885150 0.000000 23 C 6.370422 2.328755 0.000000 24 C 4.228875 2.404363 2.364442 0.000000 25 C 5.581756 2.781702 1.424933 1.354666 0.000000 26 H 6.303681 7.896865 8.492455 6.941605 7.690434 27 H 7.948853 7.274018 8.398694 7.920265 8.447403 28 H 5.805815 4.151445 5.284666 4.870991 5.371317 29 H 3.284662 3.811107 5.051766 3.634803 4.610482 30 H 1.937021 6.499371 8.207026 6.145416 7.497557 31 H 8.325090 3.804454 2.017202 4.379355 3.291921 32 H 8.149485 4.363128 2.045651 3.939552 2.605446 33 H 2.830536 6.617661 8.080458 6.017466 7.287685 34 H 2.811579 5.814845 6.858808 4.747093 5.919383 35 H 2.868945 2.470926 4.575399 3.311166 4.420968 36 H 2.169651 4.713222 6.631841 4.917589 6.187621 37 H 2.165701 4.064790 4.912462 2.704516 3.939180 38 H 1.099831 5.607022 6.793743 4.498503 5.814491 39 H 3.777871 3.354255 3.346132 1.062423 2.103288 40 H 6.180181 3.844481 2.188009 2.109526 1.063490 26 27 28 29 30 26 H 0.000000 27 H 5.178050 0.000000 28 H 5.171744 3.170742 0.000000 29 H 8.956050 9.756803 6.943615 0.000000 30 H 7.048134 8.600054 6.990268 4.532148 0.000000 31 H 10.056908 9.313726 6.392848 6.742466 10.113338 32 H 9.656967 9.791832 6.846389 6.710793 10.042681 33 H 4.375909 6.597889 5.562731 6.068946 2.768232 34 H 3.536491 6.424826 4.909443 5.698151 3.768120 35 H 7.301478 7.140056 4.450481 2.737244 4.160809 36 H 5.827701 6.218770 4.466902 4.487817 2.613068 37 H 7.051787 8.837752 6.160478 2.276625 3.956109 38 H 6.004168 8.387259 6.353186 3.897896 2.276475 39 H 6.448676 8.127776 5.255342 3.722630 5.711922 40 H 7.851875 9.053029 6.087691 5.312979 8.115647 31 32 33 34 35 31 H 0.000000 32 H 1.715496 0.000000 33 H 9.972510 9.804996 0.000000 34 H 8.770093 8.404322 1.785693 0.000000 35 H 6.251330 6.594614 4.770548 4.518552 0.000000 36 H 8.400821 8.580732 2.505534 3.050838 2.568690 37 H 6.891472 6.460547 4.650570 3.833544 3.043749 38 H 8.797452 8.416575 2.750804 2.487522 3.848437 39 H 5.335791 4.675568 5.491965 4.107714 3.660834 40 H 3.665947 2.476119 7.794254 6.288763 5.371755 36 37 38 39 40 36 H 0.000000 37 H 3.883585 0.000000 38 H 3.018458 2.266440 0.000000 39 H 4.802085 2.163392 3.808358 0.000000 40 H 6.967299 4.407237 6.243112 2.441391 0.000000 Framework group C1[X(C9H15N3O11P2)] Deg. of freedom 114 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.536493 0.595112 0.411373 2 15 0 2.744818 -2.070308 -0.345836 3 8 0 3.689588 -0.812764 -0.279097 4 8 0 2.173315 1.104341 -0.126144 5 8 0 3.242499 0.318175 1.914345 6 8 0 3.531503 -3.051599 -1.259406 7 8 0 1.539785 -1.544237 -1.175731 8 8 0 -3.338176 3.160243 -0.423125 9 8 0 -1.027942 4.330145 -0.628269 10 8 0 -0.614510 0.866374 -0.109538 11 8 0 4.709676 1.441057 0.151833 12 8 0 2.418257 -2.688725 0.945400 13 8 0 -2.867406 -0.795222 -2.195246 14 7 0 -4.849266 -3.411818 0.921543 15 7 0 -2.752068 -0.076903 -0.021417 16 7 0 -3.893987 -2.071415 -0.645226 17 6 0 1.369172 2.116368 0.420379 18 6 0 -1.993761 1.083644 -0.415352 19 6 0 0.031613 2.122029 -0.301642 20 6 0 -2.324867 2.442304 0.252286 21 6 0 -0.965821 3.194293 0.216216 22 6 0 -3.179241 -0.979926 -1.025298 23 6 0 -4.132081 -2.318414 0.625049 24 6 0 -2.956835 -0.378127 1.291885 25 6 0 -3.651491 -1.477797 1.670434 26 1 0 3.893860 -0.178861 2.393768 27 1 0 3.797430 -2.728010 -2.112311 28 1 0 0.801262 -2.135198 -1.260753 29 1 0 -4.155054 2.640049 -0.341111 30 1 0 -0.155545 4.756935 -0.592271 31 1 0 -5.137857 -4.009877 0.181800 32 1 0 -5.109522 -3.629236 1.854294 33 1 0 1.861097 3.092751 0.316989 34 1 0 1.194360 1.916594 1.483529 35 1 0 -2.128595 1.206639 -1.494934 36 1 0 0.197756 2.289253 -1.375757 37 1 0 -2.615157 2.304700 1.301837 38 1 0 -0.698063 3.511756 1.234622 39 1 0 -2.528608 0.265924 2.020283 40 1 0 -3.802611 -1.703085 2.698743 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2409339 0.1271939 0.0940808 413 basis functions, 808 primitive gaussians, 413 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2874.0902004644 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -2026.51684982 A.U. after 13 cycles Convg = 0.6340D-08 -V/T = 2.0066 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.041506149 RMS 0.008120889 Step number 4 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 6.00D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00239 0.00291 0.00999 0.01302 0.01349 Eigenvalues --- 0.01351 0.02001 0.02461 0.02508 0.02574 Eigenvalues --- 0.02622 0.02640 0.02649 0.02905 0.02912 Eigenvalues --- 0.03021 0.03240 0.03250 0.03651 0.04211 Eigenvalues --- 0.04747 0.05090 0.05260 0.05271 0.05324 Eigenvalues --- 0.05336 0.05359 0.05383 0.05444 0.05456 Eigenvalues --- 0.05525 0.05830 0.05897 0.06001 0.06186 Eigenvalues --- 0.07823 0.08754 0.10321 0.11526 0.13389 Eigenvalues --- 0.13821 0.14121 0.14239 0.14718 0.14873 Eigenvalues --- 0.15114 0.15598 0.15617 0.15962 0.15995 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16011 0.16597 0.17086 0.19151 0.20050 Eigenvalues --- 0.21652 0.21658 0.21993 0.22091 0.22179 Eigenvalues --- 0.22455 0.24385 0.24873 0.24925 0.24980 Eigenvalues --- 0.25001 0.25099 0.25556 0.25694 0.27034 Eigenvalues --- 0.27628 0.28051 0.33692 0.33983 0.34212 Eigenvalues --- 0.34248 0.34297 0.34686 0.37894 0.38127 Eigenvalues --- 0.41190 0.41498 0.41604 0.47845 0.48709 Eigenvalues --- 0.49559 0.51114 0.51373 0.51673 0.52237 Eigenvalues --- 0.55458 0.56766 0.61080 0.61284 0.63240 Eigenvalues --- 0.66517 0.67635 0.72936 0.77086 0.77245 Eigenvalues --- 0.81076 0.91876 0.93901 0.94320 0.96093 Eigenvalues --- 0.98370 0.99938 0.99980 1.022271000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.802 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.82521 -0.82521 Cosine: 0.802 > 0.500 Length: 1.245 GDIIS step was calculated using 2 of the last 4 vectors. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.727 Iteration 1 RMS(Cart)= 0.24882403 RMS(Int)= 0.01669433 Iteration 2 RMS(Cart)= 0.08339521 RMS(Int)= 0.00100862 Iteration 3 RMS(Cart)= 0.00213936 RMS(Int)= 0.00067027 Iteration 4 RMS(Cart)= 0.00000222 RMS(Int)= 0.00067027 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067027 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.97732 0.04098 0.04905 0.01147 0.06052 3.03785 R2 2.93151 0.03016 0.03832 0.00914 0.04746 2.97896 R3 2.94097 0.04105 0.04630 0.01533 0.06162 3.00259 R4 2.77690 0.00678 0.00417 -0.00220 0.00197 2.77886 R5 2.97502 0.04066 0.05000 0.01217 0.06217 3.03719 R6 2.93755 0.04151 0.04480 0.01297 0.05777 2.99532 R7 2.93825 0.03963 0.04629 0.01215 0.05844 2.99669 R8 2.77499 0.00690 0.00483 -0.00133 0.00351 2.77849 R9 2.65204 0.01614 0.03157 0.00545 0.03702 2.68906 R10 1.79391 0.02099 0.02586 0.00362 0.02949 1.82340 R11 1.79561 0.02138 0.02437 0.00411 0.02848 1.82409 R12 1.79462 0.02087 0.02644 0.00335 0.02980 1.82442 R13 2.67142 -0.00198 -0.00945 -0.00119 -0.01064 2.66078 R14 1.83665 -0.00141 -0.00310 0.00056 -0.00254 1.83411 R15 2.67726 -0.00082 -0.00884 0.00064 -0.00820 2.66906 R16 1.83656 -0.00194 -0.00352 -0.00011 -0.00363 1.83293 R17 2.70109 -0.00147 -0.00377 -0.00380 -0.00750 2.69360 R18 2.69314 -0.00124 -0.00336 0.00067 -0.00275 2.69039 R19 2.31454 0.00128 -0.00420 -0.00039 -0.00459 2.30995 R20 2.53378 0.01561 0.02114 0.00069 0.02183 2.55561 R21 1.87852 0.01466 0.02160 0.00071 0.02232 1.90084 R22 1.87553 0.01398 0.02060 0.00013 0.02073 1.89626 R23 2.72349 0.00165 0.01068 -0.00048 0.01021 2.73370 R24 2.67628 0.01765 0.03360 0.00857 0.04261 2.71889 R25 2.57546 0.00399 0.00662 -0.00189 0.00486 2.58032 R26 2.56799 0.01145 0.01509 -0.00049 0.01497 2.58296 R27 2.48648 0.00616 0.00643 -0.00083 0.00548 2.49196 R28 2.87239 -0.00194 -0.01283 0.00609 -0.00673 2.86566 R29 2.07526 -0.00008 0.00141 -0.00309 -0.00168 2.07359 R30 2.07075 0.00067 -0.00074 0.00118 0.00044 2.07118 R31 2.92836 -0.00096 -0.00109 -0.00051 -0.00148 2.92688 R32 2.06906 -0.00046 -0.00334 0.00073 -0.00261 2.06645 R33 2.93535 0.00113 0.00357 0.00302 0.00647 2.94182 R34 2.07809 0.00064 0.00078 0.00105 0.00183 2.07992 R35 2.93595 -0.00024 0.00996 -0.00186 0.00810 2.94405 R36 2.07419 0.00148 0.00253 0.00145 0.00398 2.07817 R37 2.07838 0.00063 0.00215 -0.00022 0.00192 2.08030 R38 2.69273 0.01322 0.02151 -0.00005 0.02098 2.71371 R39 2.55995 0.00144 0.00078 -0.00024 0.00020 2.56014 R40 2.00769 0.01595 0.02741 0.00236 0.02978 2.03747 R41 2.00971 0.01495 0.02662 0.00101 0.02764 2.03734 A1 1.79966 -0.00619 -0.03666 0.00656 -0.03191 1.76774 A2 1.85727 -0.00127 -0.01962 0.00498 -0.01704 1.84024 A3 1.93846 0.00037 0.01704 -0.01287 0.00466 1.94312 A4 1.79983 -0.00531 -0.03827 0.01007 -0.03012 1.76972 A5 2.03912 0.00525 0.03576 -0.00087 0.03532 2.07444 A6 2.00846 0.00537 0.03179 -0.00507 0.02693 2.03540 A7 1.79821 -0.00409 -0.02572 -0.00246 -0.02936 1.76885 A8 1.79001 -0.00841 -0.03747 -0.00077 -0.03917 1.75084 A9 2.01814 0.00117 0.02019 -0.00652 0.01426 2.03241 A10 1.86723 0.00115 -0.01089 0.00644 -0.00648 1.86075 A11 1.94279 0.00357 0.01544 0.00315 0.01838 1.96117 A12 2.02580 0.00501 0.02998 0.00034 0.03028 2.05608 A13 2.31048 0.00729 0.01612 -0.00237 0.01375 2.32423 A14 2.22093 -0.00126 -0.00856 -0.01077 -0.01933 2.20161 A15 2.03899 -0.00171 -0.02636 -0.01020 -0.03656 2.00243 A16 2.04225 -0.00127 -0.03067 -0.01789 -0.04857 1.99368 A17 2.02633 -0.00166 -0.02710 -0.00499 -0.03209 1.99424 A18 1.86536 0.00138 0.00880 -0.00051 0.00830 1.87366 A19 1.86569 0.00202 0.01149 0.00249 0.01398 1.87968 A20 1.84909 -0.00263 -0.00666 0.00459 -0.00205 1.84704 A21 2.07298 -0.00103 -0.00846 0.00086 -0.00761 2.06537 A22 2.12554 0.00132 0.00792 -0.00092 0.00700 2.13253 A23 2.08454 -0.00029 0.00047 0.00013 0.00059 2.08514 A24 2.06963 -0.00139 -0.01222 0.01027 -0.00294 2.06670 A25 2.11815 -0.00292 -0.00142 -0.01085 -0.01334 2.10480 A26 2.09072 0.00425 0.01150 -0.00140 0.01014 2.10085 A27 2.11293 -0.00090 -0.00674 0.00073 -0.00513 2.10780 A28 1.89856 -0.00287 -0.02344 0.00105 -0.02243 1.87613 A29 1.92603 -0.00021 0.00792 -0.02213 -0.01410 1.91194 A30 1.91534 0.00117 -0.00761 0.01204 0.00451 1.91985 A31 1.92426 0.00078 0.01317 -0.00496 0.00789 1.93215 A32 1.89775 0.00174 0.00676 0.01329 0.01969 1.91744 A33 1.90169 -0.00056 0.00356 0.00134 0.00453 1.90623 A34 1.90374 -0.00070 0.00029 -0.01148 -0.01134 1.89241 A35 1.82066 0.00221 0.00352 0.00404 0.00723 1.82789 A36 1.92502 0.00044 0.01235 0.00551 0.01725 1.94227 A37 2.06671 -0.00341 -0.01426 -0.01192 -0.02629 2.04043 A38 1.87043 -0.00032 -0.01629 0.00631 -0.00956 1.86087 A39 1.87550 0.00200 0.01752 0.00858 0.02555 1.90104 A40 1.90884 -0.00285 -0.00879 -0.01318 -0.02190 1.88695 A41 1.84642 0.00155 0.00365 0.00166 0.00529 1.85170 A42 1.91149 0.00086 0.00374 0.00929 0.01311 1.92460 A43 1.99244 0.00068 0.01043 -0.00187 0.00855 2.00099 A44 1.90878 0.00146 0.00013 0.01272 0.01293 1.92171 A45 1.89408 -0.00168 -0.00916 -0.00846 -0.01758 1.87650 A46 1.97424 0.00123 -0.00046 0.00697 0.00634 1.98058 A47 1.94993 -0.00106 -0.00850 0.00110 -0.00744 1.94249 A48 1.90811 0.00123 0.01625 0.00257 0.01894 1.92704 A49 1.80027 -0.00102 -0.00346 0.00180 -0.00154 1.79873 A50 1.93753 -0.00099 -0.01011 -0.00670 -0.01684 1.92069 A51 1.89044 0.00044 0.00509 -0.00653 -0.00160 1.88884 A52 1.96370 0.00214 0.00466 0.00618 0.01060 1.97430 A53 1.94286 -0.00158 -0.01610 0.00153 -0.01446 1.92840 A54 1.90837 0.00100 0.01483 0.00253 0.01733 1.92570 A55 1.80835 -0.00118 -0.00602 0.00042 -0.00568 1.80267 A56 1.93011 -0.00049 -0.00387 -0.00025 -0.00432 1.92579 A57 1.90834 -0.00006 0.00539 -0.01111 -0.00567 1.90267 A58 2.09919 -0.00697 -0.01925 0.00620 -0.01710 2.08209 A59 2.12022 0.01262 0.02898 0.00615 0.03085 2.15107 A60 2.06296 -0.00551 -0.01016 -0.00538 -0.01798 2.04498 A61 2.05257 -0.00072 -0.00380 -0.00167 -0.00537 2.04720 A62 2.09353 -0.00175 -0.01012 0.00082 -0.00919 2.08434 A63 2.13707 0.00247 0.01395 0.00075 0.01444 2.15151 A64 2.12438 -0.00042 -0.00339 -0.00029 -0.00365 2.12073 A65 2.05569 -0.00333 -0.02234 -0.00072 -0.02311 2.03258 A66 2.10273 0.00375 0.02559 0.00146 0.02699 2.12972 A67 2.03401 0.00000 -0.00410 -0.00051 -0.00521 2.02880 A68 2.13705 0.00054 0.00223 -0.00179 0.00069 2.13774 A69 2.11183 -0.00054 0.00175 0.00272 0.00473 2.11656 D1 -0.92540 0.00353 0.01847 -0.00437 0.01294 -0.91246 D2 0.96232 -0.00512 -0.04871 0.01092 -0.03666 0.92566 D3 -3.12279 0.00095 -0.01158 -0.00025 -0.01181 -3.13460 D4 2.81157 -0.00096 -0.02652 0.01617 -0.00833 2.80325 D5 0.88083 0.00428 0.02552 0.00518 0.02893 0.90976 D6 -1.34053 -0.00198 -0.00985 0.00422 -0.00588 -1.34641 D7 1.02994 0.00438 0.03180 -0.00180 0.02883 1.05877 D8 2.91753 -0.00490 -0.03433 0.01099 -0.02209 2.89544 D9 -1.12508 0.00130 0.00372 0.01436 0.01799 -1.10708 D10 3.09410 -0.00094 -0.01736 0.01831 0.00239 3.09650 D11 1.15638 0.00197 0.01887 0.01243 0.02991 1.18629 D12 -1.06578 0.00129 -0.00435 0.01680 0.01241 -1.05337 D13 -0.95079 0.00388 0.02731 -0.00090 0.02576 -0.92503 D14 0.92897 -0.00659 -0.02996 -0.00053 -0.03003 0.89894 D15 -3.12432 0.00309 0.01037 0.00678 0.01734 -3.10698 D16 -3.03847 -0.00008 -0.00117 0.02846 0.02829 -3.01018 D17 1.35918 0.00734 0.04806 0.02930 0.07688 1.43606 D18 -0.82120 -0.00188 0.01592 0.01968 0.03508 -0.78612 D19 -2.98344 0.00058 0.02538 0.03859 0.06394 -2.91950 D20 1.18666 0.00158 0.01897 0.05778 0.07655 1.26322 D21 -0.90923 0.00166 0.01436 0.06239 0.07697 -0.83226 D22 1.14027 0.00051 -0.00116 -0.00864 -0.00979 1.13048 D23 -3.12064 -0.00070 -0.01164 -0.00109 -0.01262 -3.13327 D24 -1.02836 -0.00000 0.00011 -0.00685 -0.00685 -1.03521 D25 -1.13617 -0.00137 -0.02875 -0.02702 -0.05596 -1.19213 D26 3.12598 -0.00022 -0.01356 -0.03246 -0.04609 3.07989 D27 1.01565 0.00021 -0.02008 -0.02123 -0.04106 0.97459 D28 -2.96820 0.00190 0.00423 0.03253 0.03678 -2.93142 D29 -0.74402 -0.00123 -0.01064 0.01392 0.00313 -0.74089 D30 1.26518 0.00246 0.01660 0.02851 0.04527 1.31045 D31 2.81864 0.00082 0.02019 -0.02294 -0.00265 2.81599 D32 0.66518 0.00068 0.01037 -0.01418 -0.00364 0.66154 D33 -1.37299 0.00138 0.01727 -0.00977 0.00758 -1.36541 D34 0.04508 -0.00110 -0.02075 -0.01899 -0.03963 0.00545 D35 -3.08988 -0.00073 -0.02467 -0.00428 -0.02906 -3.11894 D36 -3.07931 -0.00106 -0.01521 -0.02340 -0.03850 -3.11781 D37 0.06891 -0.00069 -0.01913 -0.00869 -0.02793 0.04098 D38 -1.80108 -0.00058 -0.04435 -0.03400 -0.07837 -1.87945 D39 2.40543 -0.00060 -0.03925 -0.02180 -0.06139 2.34405 D40 0.28293 -0.00063 -0.03877 -0.03014 -0.06944 0.21349 D41 1.23638 -0.00105 -0.07580 -0.05603 -0.13126 1.10512 D42 -0.84030 -0.00107 -0.07070 -0.04383 -0.11427 -0.95457 D43 -2.96280 -0.00110 -0.07022 -0.05217 -0.12233 -3.08513 D44 0.04295 -0.00311 -0.00827 -0.12208 -0.12962 -0.08667 D45 -3.14133 0.00075 -0.04325 0.06106 0.01727 -3.12406 D46 -2.99618 -0.00221 0.02304 -0.09981 -0.07542 -3.07161 D47 0.10272 0.00165 -0.01194 0.08333 0.07147 0.17419 D48 -3.12421 0.00018 0.03989 -0.01758 0.02283 -3.10137 D49 -0.01214 0.00041 0.03329 0.00008 0.03375 0.02161 D50 -0.08799 -0.00063 0.00739 -0.03920 -0.03189 -0.11988 D51 3.02408 -0.00041 0.00078 -0.02153 -0.02098 3.00310 D52 3.04481 0.00191 -0.02601 0.11058 0.08617 3.13098 D53 -0.05355 -0.00149 0.00898 -0.07487 -0.06574 -0.11929 D54 3.13689 0.00113 -0.00387 0.03778 0.03437 -3.11192 D55 -0.01151 0.00074 -0.00004 0.02268 0.02326 0.01176 D56 1.06871 0.00128 -0.07726 0.32804 0.25085 1.31955 D57 3.13315 0.00170 -0.07199 0.31974 0.24765 -2.90238 D58 -1.02451 0.00108 -0.07654 0.31696 0.24047 -0.78404 D59 -3.10031 -0.00032 -0.07392 0.29833 0.22431 -2.87600 D60 -1.03586 0.00009 -0.06866 0.29003 0.22111 -0.81475 D61 1.08966 -0.00052 -0.07320 0.28725 0.21393 1.30359 D62 -1.01651 0.00053 -0.05810 0.30517 0.24728 -0.76922 D63 1.04794 0.00094 -0.05283 0.29687 0.24409 1.29203 D64 -3.10973 0.00033 -0.05738 0.29409 0.23691 -2.87282 D65 2.62308 0.00019 -0.00600 -0.00213 -0.00795 2.61513 D66 0.51365 0.00148 0.00680 -0.00829 -0.00130 0.51235 D67 -1.50762 0.00196 0.00735 0.00129 0.00871 -1.49891 D68 -1.54062 -0.00111 -0.01190 -0.02137 -0.03310 -1.57372 D69 2.63313 0.00017 0.00090 -0.02753 -0.02645 2.60668 D70 0.61186 0.00065 0.00146 -0.01795 -0.01644 0.59542 D71 0.57932 -0.00227 -0.02900 -0.01421 -0.04351 0.53581 D72 -1.53012 -0.00099 -0.01619 -0.02036 -0.03686 -1.56698 D73 2.73180 -0.00051 -0.01564 -0.01078 -0.02685 2.70495 D74 -2.41200 0.00067 0.01368 0.00314 0.01688 -2.39512 D75 -0.31155 -0.00084 -0.00705 0.00848 0.00145 -0.31010 D76 1.73155 -0.00179 -0.00589 -0.00434 -0.01016 1.72139 D77 1.77148 0.00276 0.01603 0.01951 0.03550 1.80698 D78 -2.41125 0.00124 -0.00470 0.02484 0.02007 -2.39118 D79 -0.36816 0.00030 -0.00354 0.01203 0.00846 -0.35970 D80 -0.36212 0.00165 0.01547 0.01066 0.02617 -0.33594 D81 1.73834 0.00014 -0.00526 0.01599 0.01074 1.74908 D82 -2.50175 -0.00081 -0.00410 0.00318 -0.00087 -2.50262 D83 -0.13161 0.00065 0.00117 -0.00104 0.00017 -0.13144 D84 -2.24616 -0.00037 0.00800 -0.00947 -0.00166 -2.24782 D85 1.97873 0.00085 0.01312 -0.00428 0.00882 1.98756 D86 1.99430 0.00094 -0.00610 0.00897 0.00293 1.99723 D87 -0.12026 -0.00008 0.00072 0.00055 0.00110 -0.11915 D88 -2.17854 0.00114 0.00584 0.00573 0.01159 -2.16696 D89 -2.23426 -0.00051 -0.01711 -0.00063 -0.01767 -2.25192 D90 1.93438 -0.00153 -0.01029 -0.00905 -0.01949 1.91488 D91 -0.12391 -0.00031 -0.00517 -0.00387 -0.00901 -0.13292 D92 -3.12001 0.00022 -0.00024 0.00791 0.00782 -3.11219 D93 0.04727 -0.00020 0.00656 -0.01096 -0.00429 0.04297 D94 0.02855 0.00062 -0.00421 0.02336 0.01914 0.04769 D95 -3.08737 0.00020 0.00258 0.00450 0.00703 -3.08034 D96 0.02289 -0.00063 0.00039 -0.01345 -0.01320 0.00969 D97 3.13920 -0.00020 -0.00630 0.00505 -0.00130 3.13789 D98 -3.08840 -0.00074 0.00766 -0.03155 -0.02385 -3.11225 D99 0.02791 -0.00031 0.00098 -0.01304 -0.01196 0.01595 Item Value Threshold Converged? Maximum Force 0.041506 0.002500 NO RMS Force 0.008121 0.001667 NO Maximum Displacement 1.466411 0.010000 NO RMS Displacement 0.313271 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.950021 0.000000 3 O 1.607560 1.607212 0.000000 4 O 1.576400 3.261961 2.461915 0.000000 5 O 1.588903 3.370182 2.543366 2.449405 0.000000 6 O 4.067435 1.585053 2.469422 4.551864 4.695388 7 O 3.373787 1.585781 2.451656 2.913863 4.032616 8 O 7.409771 8.039906 8.088244 5.887825 7.545122 9 O 5.961801 7.299681 6.875978 4.492077 6.450895 10 O 4.271167 4.614936 4.762523 2.908060 4.269757 11 O 1.470512 4.119780 2.542946 2.623922 2.604002 12 O 3.589286 1.470315 2.617246 3.981970 3.318923 13 O 7.306442 6.272185 7.145045 6.027675 7.392583 14 N 9.452963 8.372040 9.401715 8.592307 8.746107 15 N 6.444042 6.140479 6.714577 5.192960 6.172146 16 N 8.157984 7.060899 8.056417 7.083387 7.795406 17 C 2.675073 4.513581 3.831159 1.422990 2.999980 18 C 5.674666 5.796875 6.097470 4.247809 5.678195 19 C 3.897761 4.960915 4.678344 2.371045 4.245538 20 C 6.215970 6.946104 6.957032 4.758785 6.210993 21 C 5.231829 6.506193 6.180230 3.781663 5.438521 22 C 7.208557 6.327536 7.179407 5.999910 7.036579 23 C 8.334983 7.438969 8.365651 7.372474 7.728824 24 C 6.658280 6.550947 7.067786 5.589825 6.065387 25 C 7.632997 7.207872 7.906729 6.705396 6.886966 26 H 2.176797 3.554478 2.774401 3.330451 0.964901 27 H 4.173886 2.167935 2.620426 4.588098 5.089103 28 H 4.260115 2.169087 3.344954 3.688131 4.730435 29 H 8.044255 8.429770 8.633240 6.543746 8.072609 30 H 5.641932 7.288690 6.662070 4.284122 6.253969 31 H 10.028565 8.707068 9.846037 9.155257 9.409253 32 H 9.831859 8.883981 9.858755 9.053162 8.984132 33 H 3.048023 5.321001 4.387676 2.067306 3.551729 34 H 2.890643 4.717959 4.121162 2.071951 2.598686 35 H 6.036116 5.892122 6.276552 4.551457 6.276626 36 H 4.080950 4.888499 4.629604 2.513567 4.774664 37 H 6.552833 7.393604 7.396367 5.227762 6.290915 38 H 5.275423 6.911865 6.436271 4.015406 5.283274 39 H 6.235500 6.588118 6.872312 5.213482 5.555062 40 H 8.034847 7.756538 8.393021 7.241161 7.105181 6 7 8 9 10 6 O 0.000000 7 O 2.542517 0.000000 8 O 9.340735 6.816956 0.000000 9 O 8.526262 6.195668 2.569555 0.000000 10 O 6.054701 3.666262 3.571936 3.528070 0.000000 11 O 4.895495 4.586944 8.290881 6.482268 5.477128 12 O 2.539273 2.617580 8.337722 7.908319 4.802791 13 O 7.270646 4.981780 4.220066 5.642510 3.601587 14 N 9.516520 7.794882 6.893098 8.758298 6.094877 15 N 7.492609 5.146317 3.314214 4.756299 2.329805 16 N 8.178328 6.151935 5.239029 7.011447 4.473772 17 C 5.903139 4.013513 4.886822 3.457305 2.380957 18 C 7.149318 4.662343 2.473689 3.383675 1.425390 19 C 6.320824 4.009546 3.521000 2.478913 1.423692 20 C 8.342411 5.877126 1.408023 2.441814 2.356557 21 C 7.876856 5.532822 2.450116 1.412408 2.383107 22 C 7.488723 5.238264 4.162989 5.749436 3.336976 23 C 8.665097 6.742676 5.639494 7.420900 4.779490 24 C 7.999438 5.837008 4.014313 5.412900 2.915832 25 C 8.591917 6.623652 5.158026 6.749356 4.155576 26 H 4.701608 4.532865 8.474841 7.413660 5.148799 27 H 0.965268 2.710351 9.397812 8.410746 6.282919 28 H 2.941941 0.965441 6.748903 6.480707 3.744462 29 H 9.729903 7.200655 0.970570 3.537205 3.967524 30 H 8.466733 6.290858 3.532796 0.969943 3.981916 31 H 9.732662 8.078214 7.404477 9.323565 6.678861 32 H 10.073045 8.433599 7.434939 9.277367 6.621629 33 H 6.601176 4.862568 5.188578 3.289498 3.327673 34 H 6.214917 4.456718 5.148080 4.078172 2.514941 35 H 7.086337 4.551697 2.552220 3.455948 2.087843 36 H 6.064229 3.720528 3.748615 2.486114 2.079458 37 H 8.870753 6.490292 2.066877 3.213071 2.828291 38 H 8.347293 6.144848 3.131255 2.070603 2.967843 39 H 8.114701 5.986148 3.951704 5.015220 2.775612 40 H 9.171242 7.346461 5.899353 7.412411 4.880673 11 12 13 14 15 11 O 0.000000 12 O 4.865686 0.000000 13 O 8.603369 6.360063 0.000000 14 N 10.880779 7.609540 4.559909 0.000000 15 N 7.737799 5.982602 2.298994 4.058137 0.000000 16 N 9.562290 6.658094 2.279141 2.281116 2.394634 17 C 3.476866 4.984656 5.883959 8.266922 4.649822 18 C 6.837580 5.950584 2.734884 5.503687 1.446611 19 C 4.815576 5.449018 4.624213 7.464469 3.548795 20 C 7.170252 7.145881 4.025517 6.394444 2.553342 21 C 5.969391 6.906340 5.043389 7.676610 3.723795 22 C 8.559680 6.168773 1.222371 3.550324 1.438777 23 C 9.742275 6.823101 3.463851 1.352369 2.706212 24 C 7.953896 6.129527 3.530971 3.607279 1.365447 25 C 8.982615 6.563878 4.027097 2.408157 2.373486 26 H 2.914781 3.302198 8.119770 9.191129 6.930962 27 H 4.808382 3.386889 7.501955 10.136637 7.843417 28 H 5.527512 2.822839 4.337290 7.147222 4.793467 29 H 9.020366 8.613775 3.910783 6.252369 3.081309 30 H 5.957720 7.988403 6.419352 9.543207 5.522731 31 H 11.474466 7.983467 4.631834 1.005880 4.616539 32 H 11.241643 8.008978 5.471094 1.003457 4.674444 33 H 3.379473 5.900911 6.759863 9.246053 5.533414 34 H 3.783137 4.868537 6.103054 7.848588 4.538133 35 H 7.163513 6.229464 2.203875 5.887409 2.047775 36 H 4.903648 5.629460 4.551969 7.977380 4.029627 37 H 7.518852 7.401768 4.586053 6.087102 2.680231 38 H 5.900159 7.197830 5.918660 8.021893 4.290886 39 H 7.438862 6.189358 4.373246 4.526238 2.082975 40 H 9.350349 6.970861 5.103768 2.693200 3.355034 16 17 18 19 20 16 N 0.000000 17 C 6.821833 0.000000 18 C 3.709561 3.594378 0.000000 19 C 5.789891 1.516440 2.272796 0.000000 20 C 4.837895 3.707246 1.548840 2.442385 0.000000 21 C 6.091260 2.586908 2.432391 1.556743 1.557926 22 C 1.366842 5.715754 2.478604 4.566867 3.737866 23 C 1.318689 6.997773 4.151668 6.133360 5.081556 24 C 2.761366 4.926348 2.442929 4.130747 3.081009 25 C 2.424656 6.153574 3.695094 5.441462 4.375588 26 H 8.393312 3.961160 6.545864 5.202113 7.126474 27 H 8.641859 5.979936 7.350194 6.370250 8.480113 28 H 5.474216 4.609740 4.516438 4.349943 5.884588 29 H 4.684319 5.593417 2.666778 4.213760 1.933832 30 H 7.814605 3.289138 4.124529 2.702038 3.278664 31 H 2.451362 8.921611 6.034094 8.052664 7.014917 32 H 3.208176 8.668981 6.108855 7.974873 6.873840 33 H 7.788571 1.097294 4.367068 2.163380 4.155795 34 H 6.670655 1.096023 3.742618 2.151786 3.826913 35 H 3.821501 4.104511 1.093517 2.661334 2.166364 36 H 6.093943 2.158359 2.679892 1.100644 3.001611 37 H 4.889713 4.066341 2.185422 3.091914 1.099722 38 H 6.681515 2.629836 3.203183 2.196964 2.180957 39 H 3.837410 4.366533 2.597372 3.769159 2.820989 40 H 3.397588 6.637492 4.566470 6.103450 5.062642 21 22 23 24 25 21 C 0.000000 22 C 4.903333 0.000000 23 C 6.344632 2.334808 0.000000 24 C 4.191862 2.433318 2.370239 0.000000 25 C 5.543042 2.805910 1.436034 1.354770 0.000000 26 H 6.393585 7.732815 8.265453 6.744011 7.443501 27 H 7.911849 7.843887 9.220295 8.462399 9.152920 28 H 5.790166 4.646571 6.153535 5.553837 6.218090 29 H 3.282856 3.765151 5.071182 3.746065 4.716648 30 H 1.941287 6.540194 8.200236 6.118635 7.470273 31 H 8.317617 3.816480 2.032751 4.400399 3.315156 32 H 8.130726 4.392499 2.069178 3.958120 2.623594 33 H 2.753861 6.643851 7.962798 5.802844 7.066857 34 H 2.950169 5.715487 6.641843 4.506563 5.647007 35 H 2.906619 2.465897 4.568821 3.310974 4.421182 36 H 2.160143 4.782922 6.642562 4.866921 6.146911 37 H 2.169800 4.019080 4.845852 2.690648 3.908197 38 H 1.100849 5.608244 6.735405 4.431333 5.739090 39 H 3.696047 3.386402 3.377791 1.078180 2.132370 40 H 6.145791 3.882585 2.210764 2.124628 1.078115 26 27 28 29 30 26 H 0.000000 27 H 5.176208 0.000000 28 H 5.211309 3.207007 0.000000 29 H 8.972586 9.845571 7.012782 0.000000 30 H 7.200180 8.290508 6.707181 4.500730 0.000000 31 H 9.844872 10.337337 7.343921 6.725606 10.129263 32 H 9.375241 10.740437 7.841750 6.800825 10.039990 33 H 4.458683 6.568871 5.531609 6.002161 2.833916 34 H 3.520336 6.443693 4.984621 5.753430 4.005122 35 H 7.146700 7.186751 4.317665 2.732093 4.220516 36 H 5.708716 5.968054 4.067552 4.472820 2.645039 37 H 7.158359 9.098915 6.496841 2.297092 3.952516 38 H 6.205042 8.431376 6.478972 3.899035 2.283752 39 H 6.256115 8.560388 5.873310 3.871232 5.631453 40 H 7.580664 9.789372 6.999634 5.476022 8.086384 31 32 33 34 35 31 H 0.000000 32 H 1.735467 0.000000 33 H 9.918714 9.628564 0.000000 34 H 8.583459 8.138739 1.788043 0.000000 35 H 6.259202 6.615235 4.817441 4.483723 0.000000 36 H 8.459148 8.585966 2.602398 3.053726 2.609153 37 H 6.818351 6.421694 4.512672 3.890845 3.045395 38 H 8.755058 8.354154 2.595300 2.691894 3.877311 39 H 5.384168 4.723777 5.154292 3.806398 3.642080 40 H 3.693461 2.486915 7.512856 5.980299 5.388278 36 37 38 39 40 36 H 0.000000 37 H 3.874261 0.000000 38 H 3.010359 2.264730 0.000000 39 H 4.676388 2.185535 3.695648 0.000000 40 H 6.912228 4.411067 6.165972 2.486175 0.000000 Framework group C1[X(C9H15N3O11P2)] Deg. of freedom 114 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.517918 0.595329 0.752045 2 15 0 2.981044 -1.968145 -0.605522 3 8 0 3.846698 -0.691711 -0.153317 4 8 0 2.202683 1.127760 0.065234 5 8 0 2.947158 0.017239 2.117570 6 8 0 4.011440 -2.728807 -1.539369 7 8 0 1.928082 -1.271637 -1.565129 8 8 0 -3.277870 3.071991 -0.856716 9 8 0 -0.955962 4.171656 -0.902449 10 8 0 -0.682776 0.771864 -0.000199 11 8 0 4.679884 1.491200 0.850317 12 8 0 2.465017 -2.824639 0.472421 13 8 0 -3.006296 -0.932306 -2.160867 14 7 0 -5.101501 -3.265513 1.149575 15 7 0 -2.840953 -0.105507 -0.022074 16 7 0 -4.078197 -2.094542 -0.519307 17 6 0 1.247182 2.005722 0.649273 18 6 0 -2.007038 0.982772 -0.483504 19 6 0 0.014658 1.990799 -0.234045 20 6 0 -2.380774 2.405927 0.000085 21 6 0 -1.003752 3.132654 0.053107 22 6 0 -3.274038 -1.089213 -0.978545 23 6 0 -4.325230 -2.225428 0.769408 24 6 0 -3.056249 -0.298545 1.312404 25 6 0 -3.795946 -1.338495 1.767106 26 1 0 3.558432 -0.550449 2.602449 27 1 0 4.390398 -2.182164 -2.238880 28 1 0 1.221605 -1.855234 -1.869073 29 1 0 -4.113519 2.578583 -0.841040 30 1 0 -0.108124 4.630756 -0.796679 31 1 0 -5.447250 -3.887965 0.439078 32 1 0 -5.352239 -3.422898 2.108369 33 1 0 1.667819 3.017294 0.711249 34 1 0 0.987555 1.660606 1.656624 35 1 0 -2.039118 0.959763 -1.576308 36 1 0 0.306831 2.065962 -1.292537 37 1 0 -2.786335 2.362665 1.021376 38 1 0 -0.850173 3.536687 1.065550 39 1 0 -2.592411 0.408709 1.981072 40 1 0 -3.960684 -1.489180 2.821851 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2446074 0.1174966 0.0922011 413 basis functions, 808 primitive gaussians, 413 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2843.8634295933 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -2026.53344476 A.U. after 15 cycles Convg = 0.3295D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.016311879 RMS 0.002970538 Step number 5 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.24D-01 RLast= 8.48D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00269 0.00291 0.00999 0.01233 0.01349 Eigenvalues --- 0.01351 0.02026 0.02460 0.02500 0.02584 Eigenvalues --- 0.02626 0.02648 0.02862 0.02912 0.03027 Eigenvalues --- 0.03161 0.03251 0.03307 0.03718 0.04182 Eigenvalues --- 0.04870 0.05174 0.05196 0.05272 0.05336 Eigenvalues --- 0.05366 0.05403 0.05430 0.05449 0.05525 Eigenvalues --- 0.05562 0.05772 0.05864 0.05957 0.06156 Eigenvalues --- 0.07909 0.08638 0.10261 0.11492 0.13392 Eigenvalues --- 0.13733 0.13766 0.13924 0.14615 0.14736 Eigenvalues --- 0.14960 0.15589 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16011 0.16035 Eigenvalues --- 0.16187 0.16962 0.17201 0.19173 0.20002 Eigenvalues --- 0.21404 0.21504 0.21954 0.22023 0.22280 Eigenvalues --- 0.22434 0.24132 0.24702 0.24753 0.24940 Eigenvalues --- 0.24999 0.25052 0.25521 0.25700 0.27041 Eigenvalues --- 0.27626 0.28063 0.33694 0.33988 0.34211 Eigenvalues --- 0.34247 0.34299 0.34683 0.37885 0.38177 Eigenvalues --- 0.40776 0.41447 0.41605 0.45576 0.48702 Eigenvalues --- 0.49171 0.50126 0.51152 0.51396 0.52202 Eigenvalues --- 0.55235 0.56434 0.61075 0.61125 0.62870 Eigenvalues --- 0.64118 0.67627 0.72934 0.77081 0.77245 Eigenvalues --- 0.81240 0.91858 0.93901 0.94274 0.96071 Eigenvalues --- 0.98359 0.99928 1.00001 1.022721000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.912 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.25481 -0.25481 Cosine: 0.912 > 0.500 Length: 1.096 GDIIS step was calculated using 2 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.26117111 RMS(Int)= 0.00937954 Iteration 2 RMS(Cart)= 0.03075895 RMS(Int)= 0.00091734 Iteration 3 RMS(Cart)= 0.00048114 RMS(Int)= 0.00090571 Iteration 4 RMS(Cart)= 0.00000046 RMS(Int)= 0.00090571 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03785 0.01516 0.01542 0.03265 0.04808 3.08592 R2 2.97896 0.01093 0.01209 0.02513 0.03722 3.01618 R3 3.00259 0.01631 0.01570 0.03469 0.05039 3.05298 R4 2.77886 0.00243 0.00050 0.00247 0.00297 2.78183 R5 3.03719 0.01560 0.01584 0.03391 0.04975 3.08694 R6 2.99532 0.01619 0.01472 0.03266 0.04738 3.04270 R7 2.99669 0.01619 0.01489 0.03328 0.04817 3.04487 R8 2.77849 0.00081 0.00089 0.00095 0.00185 2.78034 R9 2.68906 0.00727 0.00943 0.02226 0.03169 2.72075 R10 1.82340 0.00573 0.00751 0.01279 0.02031 1.84371 R11 1.82409 0.00637 0.00726 0.01355 0.02081 1.84490 R12 1.82442 0.00595 0.00759 0.01323 0.02083 1.84524 R13 2.66078 -0.00045 -0.00271 -0.00372 -0.00643 2.65435 R14 1.83411 -0.00001 -0.00065 -0.00026 -0.00091 1.83320 R15 2.66906 -0.00060 -0.00209 -0.00368 -0.00577 2.66329 R16 1.83293 -0.00002 -0.00093 -0.00052 -0.00144 1.83149 R17 2.69360 0.00068 -0.00191 0.00119 -0.00072 2.69287 R18 2.69039 0.00134 -0.00070 0.00323 0.00255 2.69294 R19 2.30995 0.00050 -0.00117 -0.00180 -0.00297 2.30697 R20 2.55561 0.00361 0.00556 0.00837 0.01393 2.56953 R21 1.90084 0.00332 0.00569 0.00824 0.01393 1.91477 R22 1.89626 0.00312 0.00528 0.00753 0.01281 1.90907 R23 2.73370 0.00055 0.00260 0.00381 0.00641 2.74011 R24 2.71889 0.00596 0.01086 0.02142 0.03305 2.75194 R25 2.58032 0.00038 0.00124 0.00073 0.00203 2.58235 R26 2.58296 0.00249 0.00381 0.00531 0.00978 2.59274 R27 2.49196 0.00119 0.00140 0.00117 0.00246 2.49443 R28 2.86566 -0.00008 -0.00172 -0.00057 -0.00229 2.86337 R29 2.07359 0.00030 -0.00043 0.00013 -0.00030 2.07329 R30 2.07118 -0.00075 0.00011 -0.00297 -0.00286 2.06832 R31 2.92688 -0.00017 -0.00038 -0.00024 -0.00064 2.92624 R32 2.06645 0.00020 -0.00067 0.00034 -0.00032 2.06613 R33 2.94182 0.00018 0.00165 0.00151 0.00317 2.94499 R34 2.07992 -0.00047 0.00047 -0.00137 -0.00090 2.07902 R35 2.94405 0.00042 0.00206 0.00400 0.00605 2.95010 R36 2.07817 0.00044 0.00101 0.00212 0.00314 2.08131 R37 2.08030 0.00012 0.00049 0.00066 0.00115 2.08145 R38 2.71371 0.00341 0.00535 0.00861 0.01322 2.72693 R39 2.56014 0.00055 0.00005 0.00049 -0.00012 2.56003 R40 2.03747 0.00416 0.00759 0.01259 0.02018 2.05764 R41 2.03734 0.00375 0.00704 0.01128 0.01833 2.05567 A1 1.76774 -0.00002 -0.00813 -0.00255 -0.01088 1.75686 A2 1.84024 -0.00046 -0.00434 -0.00667 -0.01124 1.82899 A3 1.94312 -0.00039 0.00119 -0.00346 -0.00217 1.94095 A4 1.76972 -0.00010 -0.00767 -0.00261 -0.01054 1.75918 A5 2.07444 -0.00043 0.00900 0.00322 0.01221 2.08665 A6 2.03540 0.00125 0.00686 0.00968 0.01653 2.05192 A7 1.76885 -0.00174 -0.00748 -0.01617 -0.02385 1.74501 A8 1.75084 -0.00021 -0.00998 -0.00557 -0.01575 1.73509 A9 2.03241 -0.00029 0.00363 0.00174 0.00552 2.03793 A10 1.86075 0.00003 -0.00165 -0.00325 -0.00537 1.85538 A11 1.96117 0.00171 0.00468 0.01238 0.01696 1.97813 A12 2.05608 0.00008 0.00772 0.00598 0.01361 2.06969 A13 2.32423 0.00063 0.00350 -0.00367 -0.00017 2.32406 A14 2.20161 -0.00298 -0.00493 -0.02318 -0.02811 2.17350 A15 2.00243 -0.00091 -0.00932 -0.02106 -0.03037 1.97206 A16 1.99368 -0.00024 -0.01238 -0.02083 -0.03321 1.96048 A17 1.99424 -0.00254 -0.00818 -0.03143 -0.03960 1.95464 A18 1.87366 0.00032 0.00211 0.00315 0.00526 1.87892 A19 1.87968 0.00031 0.00356 0.00437 0.00793 1.88761 A20 1.84704 0.00020 -0.00052 -0.00566 -0.00612 1.84092 A21 2.06537 -0.00021 -0.00194 -0.00254 -0.00448 2.06090 A22 2.13253 0.00027 0.00178 0.00202 0.00381 2.13634 A23 2.08514 -0.00006 0.00015 0.00052 0.00067 2.08581 A24 2.06670 -0.00006 -0.00075 0.00011 -0.00166 2.06504 A25 2.10480 -0.00122 -0.00340 -0.00960 -0.01375 2.09105 A26 2.10085 0.00126 0.00258 0.00716 0.01080 2.11165 A27 2.10780 0.00007 -0.00131 -0.00052 -0.00020 2.10760 A28 1.87613 0.00092 -0.00571 0.00083 -0.00488 1.87125 A29 1.91194 -0.00024 -0.00359 -0.00309 -0.00668 1.90525 A30 1.91985 -0.00044 0.00115 -0.00603 -0.00484 1.91501 A31 1.93215 0.00004 0.00201 0.00531 0.00722 1.93937 A32 1.91744 -0.00051 0.00502 -0.00051 0.00446 1.92189 A33 1.90623 0.00023 0.00116 0.00334 0.00438 1.91061 A34 1.89241 0.00121 -0.00289 0.01088 0.00799 1.90039 A35 1.82789 -0.00041 0.00184 -0.00076 0.00099 1.82888 A36 1.94227 0.00038 0.00439 0.01274 0.01699 1.95926 A37 2.04043 -0.00089 -0.00670 -0.01163 -0.01839 2.02203 A38 1.86087 -0.00074 -0.00244 -0.01397 -0.01636 1.84451 A39 1.90104 0.00054 0.00651 0.00456 0.01076 1.91180 A40 1.88695 0.00143 -0.00558 0.01909 0.01341 1.90036 A41 1.85170 -0.00050 0.00135 0.00182 0.00305 1.85475 A42 1.92460 -0.00039 0.00334 -0.01032 -0.00692 1.91768 A43 2.00099 -0.00006 0.00218 0.00752 0.00955 2.01054 A44 1.92171 -0.00127 0.00329 -0.01723 -0.01385 1.90786 A45 1.87650 0.00079 -0.00448 -0.00103 -0.00548 1.87102 A46 1.98058 -0.00032 0.00161 0.00081 0.00241 1.98299 A47 1.94249 -0.00039 -0.00190 -0.00112 -0.00301 1.93948 A48 1.92704 0.00041 0.00483 0.00839 0.01325 1.94029 A49 1.79873 0.00036 -0.00039 0.00054 0.00016 1.79889 A50 1.92069 -0.00028 -0.00429 -0.01114 -0.01544 1.90526 A51 1.88884 0.00022 -0.00041 0.00179 0.00131 1.89015 A52 1.97430 -0.00021 0.00270 -0.00304 -0.00038 1.97392 A53 1.92840 -0.00017 -0.00368 0.00192 -0.00176 1.92663 A54 1.92570 0.00025 0.00442 0.00620 0.01062 1.93632 A55 1.80267 0.00015 -0.00145 -0.00411 -0.00552 1.79714 A56 1.92579 -0.00016 -0.00110 0.00019 -0.00100 1.92479 A57 1.90267 0.00014 -0.00145 -0.00185 -0.00333 1.89934 A58 2.08209 -0.00235 -0.00436 -0.00309 -0.01519 2.06690 A59 2.15107 0.00448 0.00786 0.02580 0.02559 2.17667 A60 2.04498 -0.00159 -0.00458 -0.00000 -0.00941 2.03557 A61 2.04720 -0.00038 -0.00137 -0.00391 -0.00518 2.04202 A62 2.08434 -0.00030 -0.00234 -0.00308 -0.00532 2.07902 A63 2.15151 0.00069 0.00368 0.00729 0.01064 2.16215 A64 2.12073 -0.00026 -0.00093 -0.00039 -0.00148 2.11925 A65 2.03258 -0.00039 -0.00589 -0.00708 -0.01292 2.01967 A66 2.12972 0.00064 0.00688 0.00725 0.01420 2.14392 A67 2.02880 0.00016 -0.00133 -0.00007 -0.00245 2.02635 A68 2.13774 -0.00001 0.00018 -0.00148 -0.00092 2.13682 A69 2.11656 -0.00017 0.00120 0.00120 0.00278 2.11935 D1 -0.91246 -0.00146 0.00330 -0.03046 -0.02728 -0.93974 D2 0.92566 -0.00170 -0.00934 -0.03602 -0.04522 0.88044 D3 -3.13460 -0.00071 -0.00301 -0.03081 -0.03383 3.11476 D4 2.80325 -0.00050 -0.00212 -0.01463 -0.01652 2.78673 D5 0.90976 0.00002 0.00737 -0.00614 0.00108 0.91083 D6 -1.34641 -0.00126 -0.00150 -0.01916 -0.02073 -1.36715 D7 1.05877 0.00051 0.00735 0.01367 0.02085 1.07962 D8 2.89544 0.00033 -0.00563 0.00814 0.00263 2.89807 D9 -1.10708 0.00054 0.00459 0.01695 0.02158 -1.08550 D10 3.09650 0.00009 0.00061 0.00994 0.01085 3.10735 D11 1.18629 0.00057 0.00762 0.01917 0.02649 1.21278 D12 -1.05337 0.00081 0.00316 0.01475 0.01791 -1.03545 D13 -0.92503 0.00029 0.00656 0.00920 0.01558 -0.90945 D14 0.89894 -0.00056 -0.00765 -0.00357 -0.01115 0.88779 D15 -3.10698 0.00084 0.00442 0.01089 0.01542 -3.09155 D16 -3.01018 0.00120 0.00721 0.04083 0.04821 -2.96198 D17 1.43606 0.00314 0.01959 0.06114 0.08068 1.51673 D18 -0.78612 0.00071 0.00894 0.04240 0.05122 -0.73490 D19 -2.91950 0.00011 0.01629 0.01316 0.02949 -2.89001 D20 1.26322 -0.00035 0.01951 0.00803 0.02749 1.29071 D21 -0.83226 -0.00022 0.01961 0.00960 0.02923 -0.80303 D22 1.13048 -0.00026 -0.00249 -0.02105 -0.02354 1.10695 D23 -3.13327 -0.00027 -0.00322 -0.02060 -0.02380 3.12611 D24 -1.03521 0.00002 -0.00175 -0.01347 -0.01524 -1.05045 D25 -1.19213 -0.00030 -0.01426 -0.04435 -0.05862 -1.25075 D26 3.07989 -0.00025 -0.01174 -0.03859 -0.05037 3.02953 D27 0.97459 -0.00047 -0.01046 -0.04158 -0.05200 0.92259 D28 -2.93142 0.00039 0.00937 -0.00046 0.00895 -2.92247 D29 -0.74089 -0.00024 0.00080 -0.00870 -0.00796 -0.74885 D30 1.31045 0.00035 0.01153 0.00264 0.01417 1.32462 D31 2.81599 0.00054 -0.00067 0.02960 0.02900 2.84499 D32 0.66154 0.00010 -0.00093 0.00885 0.00797 0.66951 D33 -1.36541 -0.00035 0.00193 0.01425 0.01620 -1.34920 D34 0.00545 0.00021 -0.01010 0.00146 -0.00880 -0.00335 D35 -3.11894 -0.00036 -0.00740 -0.01800 -0.02525 3.13899 D36 -3.11781 0.00022 -0.00981 0.00121 -0.00875 -3.12656 D37 0.04098 -0.00035 -0.00712 -0.01824 -0.02520 0.01578 D38 -1.87945 -0.00121 -0.01997 -0.10380 -0.12398 -2.00344 D39 2.34405 -0.00101 -0.01564 -0.10347 -0.11931 2.22474 D40 0.21349 -0.00053 -0.01769 -0.09066 -0.10881 0.10468 D41 1.10512 -0.00123 -0.03345 -0.11991 -0.15299 0.95212 D42 -0.95457 -0.00103 -0.02912 -0.11958 -0.14832 -1.10289 D43 -3.08513 -0.00055 -0.03117 -0.10677 -0.13782 3.06024 D44 -0.08667 0.00320 -0.03303 0.11921 0.08446 -0.00221 D45 -3.12406 -0.00271 0.00440 -0.11623 -0.11172 3.04741 D46 -3.07161 0.00345 -0.01922 0.13684 0.11612 -2.95548 D47 0.17419 -0.00246 0.01821 -0.09860 -0.08005 0.09414 D48 -3.10137 0.00111 0.00582 0.05514 0.06032 -3.04106 D49 0.02161 0.00075 0.00860 0.04263 0.05098 0.07259 D50 -0.11988 0.00096 -0.00813 0.03805 0.02932 -0.09056 D51 3.00310 0.00060 -0.00535 0.02553 0.01998 3.02308 D52 3.13098 -0.00331 0.02196 -0.14972 -0.13011 3.00087 D53 -0.11929 0.00240 -0.01675 0.09387 0.07698 -0.04230 D54 -3.11192 -0.00122 0.00876 -0.05030 -0.04188 3.12938 D55 0.01176 -0.00064 0.00593 -0.03015 -0.02475 -0.01299 D56 1.31955 -0.00102 0.06392 -0.27804 -0.21420 1.10535 D57 -2.90238 -0.00070 0.06310 -0.25785 -0.19471 -3.09709 D58 -0.78404 -0.00067 0.06127 -0.26698 -0.20569 -0.98973 D59 -2.87600 -0.00072 0.05715 -0.27822 -0.22118 -3.09717 D60 -0.81475 -0.00040 0.05634 -0.25803 -0.20168 -1.01643 D61 1.30359 -0.00037 0.05451 -0.26716 -0.21266 1.09093 D62 -0.76922 -0.00074 0.06301 -0.27097 -0.20799 -0.97721 D63 1.29203 -0.00042 0.06220 -0.25078 -0.18849 1.10354 D64 -2.87282 -0.00040 0.06037 -0.25991 -0.19948 -3.07229 D65 2.61513 -0.00014 -0.00202 0.00653 0.00455 2.61969 D66 0.51235 0.00027 -0.00033 0.00712 0.00683 0.51917 D67 -1.49891 -0.00005 0.00222 0.00955 0.01178 -1.48714 D68 -1.57372 0.00056 -0.00843 0.01286 0.00449 -1.56922 D69 2.60668 0.00096 -0.00674 0.01344 0.00676 2.61345 D70 0.59542 0.00065 -0.00419 0.01588 0.01172 0.60714 D71 0.53581 -0.00062 -0.01109 -0.01016 -0.02135 0.51446 D72 -1.56698 -0.00022 -0.00939 -0.00958 -0.01908 -1.58606 D73 2.70495 -0.00053 -0.00684 -0.00714 -0.01413 2.69082 D74 -2.39512 0.00035 0.00430 -0.00326 0.00104 -2.39408 D75 -0.31010 0.00014 0.00037 -0.00507 -0.00469 -0.31479 D76 1.72139 0.00031 -0.00259 -0.00931 -0.01189 1.70950 D77 1.80698 -0.00105 0.00905 -0.03274 -0.02371 1.78327 D78 -2.39118 -0.00127 0.00511 -0.03455 -0.02944 -2.42062 D79 -0.35970 -0.00110 0.00216 -0.03879 -0.03664 -0.39633 D80 -0.33594 0.00003 0.00667 -0.01481 -0.00812 -0.34407 D81 1.74908 -0.00018 0.00274 -0.01662 -0.01386 1.73523 D82 -2.50262 -0.00001 -0.00022 -0.02086 -0.02105 -2.52367 D83 -0.13144 -0.00011 0.00004 -0.00673 -0.00667 -0.13812 D84 -2.24782 0.00013 -0.00042 -0.00172 -0.00217 -2.24999 D85 1.98756 0.00018 0.00225 0.00098 0.00322 1.99078 D86 1.99723 -0.00047 0.00075 -0.00601 -0.00526 1.99197 D87 -0.11915 -0.00023 0.00028 -0.00101 -0.00075 -0.11990 D88 -2.16696 -0.00018 0.00295 0.00170 0.00464 -2.16232 D89 -2.25192 -0.00052 -0.00450 -0.01763 -0.02213 -2.27405 D90 1.91488 -0.00028 -0.00497 -0.01263 -0.01762 1.89726 D91 -0.13292 -0.00023 -0.00230 -0.00992 -0.01223 -0.14515 D92 -3.11219 -0.00015 0.00199 -0.01207 -0.01003 -3.12222 D93 0.04297 0.00046 -0.00109 0.01657 0.01538 0.05835 D94 0.04769 -0.00075 0.00488 -0.03262 -0.02751 0.02018 D95 -3.08034 -0.00013 0.00179 -0.00399 -0.00210 -3.08244 D96 0.00969 0.00058 -0.00336 0.02662 0.02334 0.03303 D97 3.13789 -0.00003 -0.00033 -0.00167 -0.00183 3.13606 D98 -3.11225 0.00097 -0.00608 0.03999 0.03365 -3.07860 D99 0.01595 0.00036 -0.00305 0.01170 0.00849 0.02444 Item Value Threshold Converged? Maximum Force 0.016312 0.002500 NO RMS Force 0.002971 0.001667 NO Maximum Displacement 1.073148 0.010000 NO RMS Displacement 0.281228 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.997418 0.000000 3 O 1.633001 1.633540 0.000000 4 O 1.596096 3.309186 2.485668 0.000000 5 O 1.615567 3.390152 2.573719 2.474543 0.000000 6 O 4.109500 1.610126 2.484501 4.598015 4.731842 7 O 3.421026 1.611273 2.475003 2.950279 4.058460 8 O 7.396430 7.964486 8.057799 5.879523 7.433610 9 O 6.053852 7.442093 7.025410 4.585099 6.404222 10 O 4.178270 4.445375 4.608610 2.795880 4.209551 11 O 1.472082 4.165383 2.563788 2.651892 2.641645 12 O 3.632836 1.471291 2.645337 4.032558 3.328926 13 O 7.345310 6.273021 7.130357 6.027814 7.509703 14 N 9.125035 7.587618 8.815686 8.329320 8.497468 15 N 6.313610 5.793672 6.458651 5.068114 6.069472 16 N 8.021450 6.642553 7.749344 6.955506 7.746066 17 C 2.688080 4.565113 3.862590 1.439761 2.997905 18 C 5.594171 5.616879 5.953552 4.159478 5.598140 19 C 3.912901 5.007779 4.708966 2.379099 4.224809 20 C 6.171136 6.801852 6.870770 4.724373 6.081883 21 C 5.251067 6.502783 6.206736 3.813067 5.342962 22 C 7.201246 6.153785 7.061776 5.973574 7.102222 23 C 8.048551 6.748392 7.852254 7.132775 7.511571 24 C 6.346294 5.890811 6.567696 5.326352 5.756120 25 C 7.261883 6.397735 7.298454 6.405543 6.538510 26 H 2.189347 3.562364 2.790574 3.356724 0.975648 27 H 4.174269 2.177144 2.597218 4.585983 5.095600 28 H 4.296331 2.174411 3.365139 3.717464 4.721976 29 H 7.998251 8.274936 8.540830 6.503863 7.948046 30 H 5.810968 7.542726 6.918725 4.456523 6.254408 31 H 9.765891 8.031808 9.342042 8.939704 9.247007 32 H 9.421635 7.956073 9.159697 8.737306 8.635644 33 H 3.060201 5.374090 4.419483 2.076935 3.565277 34 H 2.876431 4.746266 4.128915 2.081926 2.562294 35 H 6.011428 5.846054 6.222528 4.506640 6.265701 36 H 4.178390 5.121711 4.797818 2.591445 4.845573 37 H 6.452583 7.111657 7.216326 5.156291 6.083720 38 H 5.273049 6.836855 6.422914 4.042083 5.123721 39 H 5.828847 5.848445 6.288286 4.873473 5.102832 40 H 7.564582 6.781113 7.651544 6.880373 6.630679 6 7 8 9 10 6 O 0.000000 7 O 2.577882 0.000000 8 O 9.310113 6.756499 0.000000 9 O 8.740568 6.369947 2.564778 0.000000 10 O 5.888904 3.454131 3.571303 3.529297 0.000000 11 O 4.927139 4.638002 8.347662 6.640686 5.410181 12 O 2.575695 2.651301 8.200456 7.959489 4.685146 13 O 7.230337 4.890662 4.110396 5.601000 3.669492 14 N 8.603623 7.025735 6.946896 8.774749 6.061685 15 N 7.128482 4.751095 3.298591 4.748664 2.338952 16 N 7.677406 5.667161 5.223653 7.012184 4.500405 17 C 5.963396 4.066543 4.890751 3.450728 2.392542 18 C 6.974895 4.447787 2.472561 3.379447 1.425007 19 C 6.388016 4.059943 3.516417 2.477541 1.425041 20 C 8.232794 5.742964 1.404621 2.440568 2.356880 21 C 7.922623 5.554583 2.447568 1.409354 2.388253 22 C 7.264850 4.976907 4.076753 5.729507 3.417806 23 C 7.885812 6.039181 5.674437 7.426169 4.746330 24 C 7.323803 5.183859 4.081332 5.423482 2.842584 25 C 7.728115 5.845033 5.231327 6.762460 4.084554 26 H 4.722313 4.556048 8.364695 7.375330 5.098876 27 H 0.976279 2.713966 9.369515 8.635150 6.067036 28 H 2.992779 0.976461 6.646480 6.631836 3.516934 29 H 9.604933 7.050784 0.970090 3.530966 3.962161 30 H 8.807008 6.582310 3.522221 0.969181 4.009723 31 H 8.913300 7.392400 7.433489 9.336021 6.671071 32 H 9.005219 7.566792 7.525812 9.307755 6.569015 33 H 6.657745 4.912270 5.262239 3.328166 3.353755 34 H 6.253963 4.498892 5.117378 3.971599 2.619152 35 H 7.040222 4.467032 2.558135 3.470937 2.099122 36 H 6.316734 3.967024 3.732174 2.481385 2.075361 37 H 8.622070 6.233710 2.074463 3.221074 2.812657 38 H 8.328239 6.109896 3.128452 2.075866 2.966934 39 H 7.382980 5.292935 4.052562 5.020577 2.639026 40 H 8.130507 6.461199 6.016115 7.443852 4.791112 11 12 13 14 15 11 O 0.000000 12 O 4.901640 0.000000 13 O 8.617444 6.485673 0.000000 14 N 10.590388 6.858869 4.580719 0.000000 15 N 7.647432 5.676290 2.302941 4.064747 0.000000 16 N 9.438799 6.339734 2.297928 2.284932 2.407123 17 C 3.504529 5.031066 5.957171 8.247151 4.674588 18 C 6.791517 5.796064 2.732745 5.509869 1.450004 19 C 4.851489 5.484673 4.666755 7.440584 3.552529 20 C 7.198928 6.950520 3.968855 6.420425 2.541387 21 C 6.060561 6.832824 5.030225 7.686935 3.723345 22 C 8.555200 6.098751 1.220797 3.560703 1.456265 23 C 9.497101 6.171631 3.473886 1.359738 2.705457 24 C 7.719913 5.449798 3.536920 3.615896 1.366519 25 C 8.685079 5.722573 4.038017 2.416792 2.373383 26 H 2.930397 3.302979 8.260689 8.909857 6.828495 27 H 4.803197 3.413346 7.376112 9.218985 7.447066 28 H 5.575734 2.817873 4.245860 6.231438 4.312050 29 H 9.044453 8.410535 3.754052 6.321829 3.057812 30 H 6.196816 8.130215 6.420087 9.563143 5.532608 31 H 11.231244 7.385619 4.655068 1.013250 4.626502 32 H 10.882609 7.069070 5.497208 1.010234 4.686146 33 H 3.411560 5.948402 6.795006 9.288279 5.599868 34 H 3.777465 4.895593 6.286719 7.957539 4.656422 35 H 7.145687 6.226892 2.170451 5.880175 2.038382 36 H 4.979247 5.850718 4.583477 7.943136 4.021776 37 H 7.521017 7.041341 4.517751 6.102093 2.649295 38 H 6.005807 7.022238 5.904182 8.023473 4.283991 39 H 7.137867 5.389764 4.373918 4.551149 2.084314 40 H 8.970485 5.907054 5.123021 2.702266 3.365437 16 17 18 19 20 16 N 0.000000 17 C 6.866384 0.000000 18 C 3.723351 3.602438 0.000000 19 C 5.811244 1.515230 2.268301 0.000000 20 C 4.833485 3.721526 1.548501 2.440854 0.000000 21 C 6.102258 2.595204 2.434794 1.558421 1.561126 22 C 1.372017 5.809070 2.495307 4.622648 3.699882 23 C 1.319993 6.982663 4.150231 6.108499 5.095951 24 C 2.777641 4.879893 2.437180 4.079901 3.118163 25 C 2.438954 6.100441 3.690235 5.388974 4.411336 26 H 8.343979 3.967951 6.472939 5.193158 6.998190 27 H 8.093857 5.997275 7.138738 6.401219 8.366858 28 H 4.879471 4.649620 4.265399 4.391247 5.697997 29 H 4.652004 5.600062 2.659428 4.205614 1.934038 30 H 7.837291 3.305828 4.139042 2.732600 3.279265 31 H 2.452228 8.929815 6.045023 8.048847 7.030333 32 H 3.220034 8.623280 6.118755 7.936540 6.920437 33 H 7.852370 1.097136 4.405768 2.167373 4.257001 34 H 6.842711 1.094509 3.812160 2.152819 3.819300 35 H 3.814761 4.118677 1.093347 2.675538 2.173868 36 H 6.103361 2.146838 2.661100 1.100168 2.988917 37 H 4.866276 4.082981 2.174990 3.083968 1.101382 38 H 6.685944 2.649048 3.202153 2.198168 2.181739 39 H 3.862858 4.251079 2.576044 3.664512 2.878552 40 H 3.418016 6.554573 4.569268 6.036588 5.126023 21 22 23 24 25 21 C 0.000000 22 C 4.909290 0.000000 23 C 6.347526 2.340328 0.000000 24 C 4.194461 2.457085 2.374387 0.000000 25 C 5.545750 2.826204 1.443032 1.354708 0.000000 26 H 6.303396 7.811013 8.026772 6.415392 7.059916 27 H 7.956789 7.557334 8.428179 7.787901 8.301823 28 H 5.774975 4.313681 5.306248 4.781955 5.294433 29 H 3.283462 3.635470 5.117899 3.839835 4.820397 30 H 1.943365 6.555952 8.212173 6.125807 7.478147 31 H 8.329931 3.823098 2.042700 4.414194 3.329930 32 H 8.147444 4.411530 2.083667 3.970247 2.635092 33 H 2.853367 6.734019 8.005624 5.852236 7.108825 34 H 2.875349 5.925286 6.751281 4.550624 5.698941 35 H 2.926098 2.450140 4.552505 3.298771 4.407232 36 H 2.157113 4.824206 6.606246 4.808346 6.085689 37 H 2.174803 3.962475 4.849204 2.729444 3.943420 38 H 1.101456 5.611407 6.731276 4.428209 5.734841 39 H 3.684776 3.413943 3.396939 1.088859 2.149557 40 H 6.159175 3.912855 2.224705 2.134352 1.087812 26 27 28 29 30 26 H 0.000000 27 H 5.172236 0.000000 28 H 5.201355 3.251013 0.000000 29 H 8.846781 9.719458 6.809273 0.000000 30 H 7.209296 8.650416 6.972934 4.490107 0.000000 31 H 9.661829 9.493952 6.527073 6.757679 10.152650 32 H 8.974203 9.689414 6.821842 6.920431 10.064817 33 H 4.477079 6.580798 5.573749 6.081197 2.880827 34 H 3.497490 6.441376 5.007101 5.751423 3.883478 35 H 7.148018 7.088679 4.234063 2.714705 4.261127 36 H 5.796312 6.174404 4.329556 4.445948 2.689825 37 H 6.941851 8.862844 6.159508 2.315366 3.952949 38 H 6.044028 8.427925 6.387321 3.904268 2.278901 39 H 5.781948 7.843387 5.080676 4.014141 5.618886 40 H 7.045798 8.785580 5.966252 5.635826 8.101846 31 32 33 34 35 31 H 0.000000 32 H 1.748029 0.000000 33 H 9.968937 9.666418 0.000000 34 H 8.727958 8.214371 1.789455 0.000000 35 H 6.254160 6.614563 4.822266 4.559236 0.000000 36 H 8.444706 8.538196 2.513365 3.057867 2.609049 37 H 6.818617 6.462781 4.662994 3.876179 3.041810 38 H 8.758805 8.361380 2.784865 2.568198 3.892361 39 H 5.413551 4.753186 5.176156 3.749683 3.620511 40 H 3.710215 2.493356 7.551336 5.990839 5.383642 36 37 38 39 40 36 H 0.000000 37 H 3.859235 0.000000 38 H 3.012459 2.267374 0.000000 39 H 4.570529 2.280162 3.682780 0.000000 40 H 6.837909 4.484996 6.172617 2.512525 0.000000 Framework group C1[X(C9H15N3O11P2)] Deg. of freedom 114 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.522275 0.631846 0.532817 2 15 0 2.699389 -2.056050 -0.507659 3 8 0 3.688606 -0.776848 -0.276261 4 8 0 2.174103 1.187629 -0.116075 5 8 0 2.998293 0.205323 2.000324 6 8 0 3.631837 -2.961612 -1.457924 7 8 0 1.603268 -1.370935 -1.469605 8 8 0 -3.372264 3.098371 -0.510617 9 8 0 -1.125047 4.326584 -0.650587 10 8 0 -0.604911 0.884888 -0.067385 11 8 0 4.751363 1.438373 0.456102 12 8 0 2.235726 -2.761563 0.697316 13 8 0 -3.182470 -0.654013 -2.177635 14 7 0 -4.565873 -3.556632 1.084876 15 7 0 -2.727541 -0.094515 0.009496 16 7 0 -3.942879 -2.093823 -0.556155 17 6 0 1.326863 2.182326 0.488634 18 6 0 -1.971655 1.062375 -0.429540 19 6 0 0.006502 2.158453 -0.254331 20 6 0 -2.376676 2.414801 0.206666 21 6 0 -1.037320 3.216793 0.213674 22 6 0 -3.333627 -0.948408 -1.002548 23 6 0 -3.925949 -2.412213 0.724753 24 6 0 -2.675720 -0.482971 1.318614 25 6 0 -3.274243 -1.622351 1.741482 26 1 0 3.632038 -0.358625 2.482216 27 1 0 3.967405 -2.466096 -2.229272 28 1 0 0.821627 -1.941904 -1.598091 29 1 0 -4.173736 2.552046 -0.494932 30 1 0 -0.320034 4.855853 -0.545042 31 1 0 -5.020097 -4.097865 0.358636 32 1 0 -4.614705 -3.870793 2.043778 33 1 0 1.809055 3.164375 0.406297 34 1 0 1.169126 1.940734 1.544428 35 1 0 -2.109908 1.111971 -1.512977 36 1 0 0.188451 2.332408 -1.325314 37 1 0 -2.683866 2.245616 1.250721 38 1 0 -0.820250 3.537083 1.244936 39 1 0 -2.104344 0.164919 1.981470 40 1 0 -3.228743 -1.934288 2.782617 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2345676 0.1288187 0.0954687 413 basis functions, 808 primitive gaussians, 413 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2855.8368230082 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -2026.53675207 A.U. after 15 cycles Convg = 0.2905D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005328712 RMS 0.001303584 Step number 6 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.05D-01 RLast= 7.94D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00265 0.00293 0.01006 0.01125 0.01348 Eigenvalues --- 0.01351 0.02063 0.02450 0.02510 0.02587 Eigenvalues --- 0.02623 0.02651 0.02877 0.02911 0.02990 Eigenvalues --- 0.03235 0.03251 0.03721 0.04172 0.04486 Eigenvalues --- 0.04939 0.05073 0.05215 0.05282 0.05355 Eigenvalues --- 0.05405 0.05441 0.05449 0.05459 0.05525 Eigenvalues --- 0.05705 0.05814 0.05852 0.05988 0.06142 Eigenvalues --- 0.07962 0.08526 0.10194 0.11521 0.13349 Eigenvalues --- 0.13580 0.13720 0.13750 0.14706 0.14810 Eigenvalues --- 0.15058 0.15635 0.15988 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16018 0.16044 Eigenvalues --- 0.16478 0.16981 0.17441 0.19328 0.19961 Eigenvalues --- 0.21273 0.21440 0.21890 0.22013 0.22203 Eigenvalues --- 0.22436 0.23916 0.24513 0.24672 0.24971 Eigenvalues --- 0.25001 0.25066 0.25535 0.25855 0.27041 Eigenvalues --- 0.27624 0.28063 0.33695 0.33989 0.34214 Eigenvalues --- 0.34254 0.34300 0.34684 0.37832 0.38215 Eigenvalues --- 0.40923 0.41498 0.41607 0.46219 0.48692 Eigenvalues --- 0.49725 0.49958 0.51149 0.51398 0.52251 Eigenvalues --- 0.55113 0.56469 0.61079 0.61259 0.63359 Eigenvalues --- 0.63845 0.67647 0.72949 0.77081 0.77245 Eigenvalues --- 0.81420 0.91840 0.93900 0.94295 0.96041 Eigenvalues --- 0.98361 0.99924 1.00000 1.024841000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.630 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.72645 0.27355 Cosine: 0.630 > 0.500 Length: 1.591 GDIIS step was calculated using 2 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.05413985 RMS(Int)= 0.00170402 Iteration 2 RMS(Cart)= 0.00225377 RMS(Int)= 0.00023498 Iteration 3 RMS(Cart)= 0.00000828 RMS(Int)= 0.00023491 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00023491 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.08592 -0.00246 -0.01315 0.01300 -0.00015 3.08577 R2 3.01618 -0.00297 -0.01018 0.00897 -0.00121 3.01498 R3 3.05298 -0.00070 -0.01378 0.01478 0.00099 3.05397 R4 2.78183 -0.00109 -0.00081 0.00086 0.00005 2.78188 R5 3.08694 -0.00154 -0.01361 0.01416 0.00056 3.08750 R6 3.04270 -0.00175 -0.01296 0.01340 0.00044 3.04313 R7 3.04487 -0.00131 -0.01318 0.01397 0.00079 3.04565 R8 2.78034 -0.00145 -0.00050 -0.00019 -0.00069 2.77964 R9 2.72075 -0.00148 -0.00867 0.00847 -0.00020 2.72055 R10 1.84371 -0.00372 -0.00556 0.00308 -0.00247 1.84123 R11 1.84490 -0.00357 -0.00569 0.00355 -0.00214 1.84276 R12 1.84524 -0.00358 -0.00570 0.00342 -0.00227 1.84297 R13 2.65435 0.00040 0.00176 -0.00095 0.00081 2.65516 R14 1.83320 0.00051 0.00025 0.00048 0.00073 1.83393 R15 2.66329 0.00060 0.00158 -0.00068 0.00090 2.66419 R16 1.83149 0.00032 0.00039 0.00013 0.00053 1.83201 R17 2.69287 -0.00099 0.00020 -0.00065 -0.00045 2.69243 R18 2.69294 -0.00022 -0.00070 0.00148 0.00077 2.69371 R19 2.30697 -0.00021 0.00081 -0.00059 0.00022 2.30719 R20 2.56953 -0.00363 -0.00381 0.00097 -0.00284 2.56670 R21 1.91477 -0.00335 -0.00381 0.00070 -0.00310 1.91166 R22 1.90907 -0.00318 -0.00350 0.00060 -0.00291 1.90616 R23 2.74011 0.00040 -0.00175 0.00253 0.00077 2.74088 R24 2.75194 -0.00163 -0.00904 0.00742 -0.00140 2.75054 R25 2.58235 -0.00145 -0.00055 -0.00107 -0.00158 2.58077 R26 2.59274 -0.00439 -0.00267 -0.00187 -0.00436 2.58838 R27 2.49443 -0.00086 -0.00067 0.00026 -0.00046 2.49397 R28 2.86337 -0.00087 0.00063 -0.00318 -0.00255 2.86082 R29 2.07329 -0.00037 0.00008 -0.00039 -0.00031 2.07297 R30 2.06832 0.00034 0.00078 -0.00064 0.00015 2.06847 R31 2.92624 0.00033 0.00018 0.00015 0.00033 2.92658 R32 2.06613 0.00044 0.00009 0.00100 0.00109 2.06721 R33 2.94499 -0.00046 -0.00087 -0.00051 -0.00139 2.94360 R34 2.07902 0.00022 0.00025 -0.00020 0.00005 2.07906 R35 2.95010 -0.00034 -0.00165 0.00023 -0.00143 2.94867 R36 2.08131 -0.00012 -0.00086 0.00069 -0.00016 2.08115 R37 2.08145 -0.00031 -0.00031 -0.00030 -0.00062 2.08083 R38 2.72693 -0.00314 -0.00362 0.00078 -0.00306 2.72387 R39 2.56003 0.00052 0.00003 0.00130 0.00114 2.56117 R40 2.05764 -0.00321 -0.00552 0.00201 -0.00351 2.05413 R41 2.05567 -0.00324 -0.00501 0.00136 -0.00365 2.05202 A1 1.75686 0.00114 0.00298 0.00260 0.00559 1.76245 A2 1.82899 0.00111 0.00308 0.00170 0.00479 1.83378 A3 1.94095 -0.00027 0.00059 -0.00122 -0.00063 1.94032 A4 1.75918 0.00052 0.00288 -0.00070 0.00220 1.76138 A5 2.08665 -0.00082 -0.00334 -0.00201 -0.00535 2.08130 A6 2.05192 -0.00114 -0.00452 0.00038 -0.00414 2.04778 A7 1.74501 0.00064 0.00652 -0.00387 0.00268 1.74768 A8 1.73509 0.00116 0.00431 0.00119 0.00553 1.74062 A9 2.03793 0.00031 -0.00151 0.00281 0.00128 2.03921 A10 1.85538 0.00019 0.00147 -0.00129 0.00024 1.85562 A11 1.97813 -0.00041 -0.00464 0.00368 -0.00096 1.97717 A12 2.06969 -0.00144 -0.00372 -0.00313 -0.00684 2.06285 A13 2.32406 -0.00407 0.00005 -0.01121 -0.01116 2.31290 A14 2.17350 -0.00327 0.00769 -0.01849 -0.01080 2.16270 A15 1.97206 -0.00028 0.00831 -0.00901 -0.00071 1.97136 A16 1.96048 -0.00004 0.00908 -0.00693 0.00215 1.96263 A17 1.95464 0.00072 0.01083 -0.00975 0.00109 1.95572 A18 1.87892 -0.00042 -0.00144 -0.00020 -0.00164 1.87728 A19 1.88761 -0.00054 -0.00217 -0.00041 -0.00258 1.88503 A20 1.84092 -0.00005 0.00167 0.00019 0.00185 1.84277 A21 2.06090 0.00036 0.00122 0.00030 0.00151 2.06241 A22 2.13634 -0.00038 -0.00104 -0.00038 -0.00143 2.13490 A23 2.08581 0.00003 -0.00018 0.00023 0.00003 2.08584 A24 2.06504 0.00132 0.00045 0.00412 0.00439 2.06943 A25 2.09105 -0.00003 0.00376 -0.00255 0.00098 2.09203 A26 2.11165 -0.00123 -0.00295 -0.00078 -0.00329 2.10836 A27 2.10760 0.00058 0.00005 -0.00069 -0.00010 2.10750 A28 1.87125 0.00074 0.00134 0.00282 0.00416 1.87540 A29 1.90525 0.00018 0.00183 0.00092 0.00275 1.90801 A30 1.91501 -0.00029 0.00132 -0.00212 -0.00081 1.91421 A31 1.93937 -0.00123 -0.00197 -0.00483 -0.00680 1.93257 A32 1.92189 0.00037 -0.00122 0.00170 0.00048 1.92237 A33 1.91061 0.00024 -0.00120 0.00151 0.00032 1.91093 A34 1.90039 -0.00034 -0.00218 0.00199 -0.00020 1.90019 A35 1.82888 -0.00014 -0.00027 -0.00244 -0.00270 1.82618 A36 1.95926 -0.00030 -0.00465 0.00049 -0.00416 1.95510 A37 2.02203 0.00016 0.00503 -0.00432 0.00071 2.02275 A38 1.84451 0.00084 0.00447 0.00251 0.00700 1.85151 A39 1.91180 -0.00027 -0.00294 0.00177 -0.00113 1.91068 A40 1.90036 -0.00011 -0.00367 0.00480 0.00115 1.90151 A41 1.85475 0.00047 -0.00083 0.00131 0.00050 1.85525 A42 1.91768 -0.00003 0.00189 -0.00188 -0.00000 1.91768 A43 2.01054 -0.00145 -0.00261 -0.00534 -0.00791 2.00263 A44 1.90786 0.00096 0.00379 -0.00111 0.00266 1.91052 A45 1.87102 0.00017 0.00150 0.00221 0.00370 1.87472 A46 1.98299 0.00009 -0.00066 0.00146 0.00079 1.98378 A47 1.93948 0.00006 0.00082 0.00108 0.00190 1.94138 A48 1.94029 -0.00022 -0.00362 0.00041 -0.00321 1.93708 A49 1.79889 0.00029 -0.00004 0.00216 0.00212 1.80101 A50 1.90526 -0.00020 0.00422 -0.00677 -0.00255 1.90271 A51 1.89015 0.00001 -0.00036 0.00169 0.00135 1.89150 A52 1.97392 -0.00020 0.00010 -0.00270 -0.00259 1.97134 A53 1.92663 0.00077 0.00048 0.00454 0.00503 1.93166 A54 1.93632 -0.00043 -0.00290 -0.00086 -0.00378 1.93255 A55 1.79714 -0.00051 0.00151 -0.00221 -0.00071 1.79643 A56 1.92479 0.00031 0.00027 0.00058 0.00086 1.92565 A57 1.89934 0.00008 0.00091 0.00077 0.00169 1.90104 A58 2.06690 0.00157 0.00415 0.00142 0.00352 2.07042 A59 2.17667 -0.00198 -0.00700 0.00745 -0.00166 2.17501 A60 2.03557 0.00108 0.00257 -0.00066 0.00076 2.03633 A61 2.04202 0.00016 0.00142 -0.00089 0.00056 2.04258 A62 2.07902 0.00047 0.00146 -0.00005 0.00143 2.08045 A63 2.16215 -0.00063 -0.00291 0.00094 -0.00202 2.16012 A64 2.11925 -0.00006 0.00041 -0.00101 -0.00055 2.11869 A65 2.01967 0.00072 0.00353 -0.00002 0.00349 2.02315 A66 2.14392 -0.00065 -0.00388 0.00109 -0.00282 2.14110 A67 2.02635 0.00011 0.00067 0.00072 0.00115 2.02750 A68 2.13682 -0.00020 0.00025 -0.00112 -0.00075 2.13606 A69 2.11935 0.00012 -0.00076 0.00068 0.00003 2.11937 D1 -0.93974 -0.00086 0.00746 -0.01994 -0.01247 -0.95221 D2 0.88044 0.00036 0.01237 -0.01940 -0.00703 0.87340 D3 3.11476 -0.00046 0.00925 -0.01852 -0.00926 3.10549 D4 2.78673 0.00039 0.00452 -0.00702 -0.00251 2.78422 D5 0.91083 -0.00121 -0.00029 -0.00930 -0.00958 0.90125 D6 -1.36715 0.00047 0.00567 -0.00770 -0.00203 -1.36918 D7 1.07962 -0.00013 -0.00570 0.01091 0.00522 1.08484 D8 2.89807 0.00154 -0.00072 0.01391 0.01318 2.91125 D9 -1.08550 0.00008 -0.00590 0.01088 0.00497 -1.08053 D10 3.10735 0.00086 -0.00297 0.01324 0.01024 3.11758 D11 1.21278 0.00023 -0.00725 0.01521 0.00800 1.22078 D12 -1.03545 0.00097 -0.00490 0.01654 0.01164 -1.02381 D13 -0.90945 -0.00016 -0.00426 0.00537 0.00114 -0.90831 D14 0.88779 0.00135 0.00305 0.00500 0.00805 0.89583 D15 -3.09155 -0.00074 -0.00422 0.00260 -0.00164 -3.09319 D16 -2.96198 0.00170 -0.01319 0.03756 0.02436 -2.93762 D17 1.51673 0.00057 -0.02207 0.04161 0.01955 1.53629 D18 -0.73490 0.00214 -0.01401 0.04022 0.02621 -0.70870 D19 -2.89001 -0.00010 -0.00807 0.01195 0.00389 -2.88612 D20 1.29071 0.00084 -0.00752 0.01558 0.00805 1.29876 D21 -0.80303 0.00062 -0.00799 0.01446 0.00646 -0.79657 D22 1.10695 -0.00043 0.00644 -0.02021 -0.01377 1.09317 D23 3.12611 0.00003 0.00651 -0.01582 -0.00930 3.11681 D24 -1.05045 -0.00007 0.00417 -0.01266 -0.00849 -1.05894 D25 -1.25075 -0.00040 0.01604 -0.03518 -0.01915 -1.26990 D26 3.02953 -0.00014 0.01378 -0.03370 -0.01992 3.00961 D27 0.92259 -0.00047 0.01423 -0.03713 -0.02290 0.89969 D28 -2.92247 0.00033 -0.00245 0.00444 0.00198 -2.92049 D29 -0.74885 0.00025 0.00218 -0.00107 0.00111 -0.74774 D30 1.32462 -0.00032 -0.00388 -0.00019 -0.00405 1.32057 D31 2.84499 -0.00132 -0.00793 -0.00319 -0.01113 2.83385 D32 0.66951 0.00021 -0.00218 -0.00037 -0.00255 0.66695 D33 -1.34920 -0.00023 -0.00443 -0.00274 -0.00718 -1.35638 D34 -0.00335 -0.00018 0.00241 -0.00313 -0.00069 -0.00403 D35 3.13899 0.00032 0.00691 -0.00063 0.00624 -3.13795 D36 -3.12656 -0.00064 0.00239 -0.01307 -0.01064 -3.13719 D37 0.01578 -0.00014 0.00689 -0.01056 -0.00371 0.01207 D38 -2.00344 -0.00068 0.03392 -0.07796 -0.04404 -2.04748 D39 2.22474 -0.00036 0.03264 -0.07351 -0.04088 2.18385 D40 0.10468 -0.00074 0.02976 -0.07491 -0.04510 0.05958 D41 0.95212 -0.00048 0.04185 -0.07337 -0.03153 0.92059 D42 -1.10289 -0.00015 0.04057 -0.06891 -0.02838 -1.13127 D43 3.06024 -0.00053 0.03770 -0.07032 -0.03260 3.02764 D44 -0.00221 -0.00435 -0.02310 -0.06166 -0.08442 -0.08664 D45 3.04741 0.00316 0.03056 0.03179 0.06228 3.10969 D46 -2.95548 -0.00469 -0.03177 -0.06613 -0.09753 -3.05302 D47 0.09414 0.00282 0.02190 0.02732 0.04917 0.14330 D48 -3.04106 -0.00136 -0.01650 -0.01196 -0.02832 -3.06938 D49 0.07259 -0.00104 -0.01395 -0.00941 -0.02328 0.04931 D50 -0.09056 -0.00087 -0.00802 -0.00672 -0.01469 -0.10525 D51 3.02308 -0.00055 -0.00547 -0.00416 -0.00965 3.01344 D52 3.00087 0.00533 0.03559 0.06891 0.10506 3.10593 D53 -0.04230 -0.00293 -0.02106 -0.03070 -0.05174 -0.09404 D54 3.12938 0.00171 0.01146 0.01765 0.02924 -3.12456 D55 -0.01299 0.00118 0.00677 0.01501 0.02196 0.00897 D56 1.10535 0.00069 0.05859 -0.05596 0.00266 1.10802 D57 -3.09709 0.00026 0.05326 -0.05426 -0.00101 -3.09810 D58 -0.98973 0.00021 0.05627 -0.05590 0.00037 -0.98936 D59 -3.09717 0.00065 0.06050 -0.05586 0.00466 -3.09251 D60 -1.01643 0.00023 0.05517 -0.05416 0.00099 -1.01544 D61 1.09093 0.00018 0.05817 -0.05580 0.00237 1.09330 D62 -0.97721 0.00039 0.05689 -0.05603 0.00089 -0.97632 D63 1.10354 -0.00004 0.05156 -0.05433 -0.00279 1.10075 D64 -3.07229 -0.00009 0.05457 -0.05597 -0.00141 -3.07370 D65 2.61969 0.00018 -0.00125 0.00735 0.00610 2.62579 D66 0.51917 -0.00012 -0.00187 0.00388 0.00201 0.52119 D67 -1.48714 -0.00019 -0.00322 0.00372 0.00051 -1.48663 D68 -1.56922 -0.00025 -0.00123 0.00558 0.00434 -1.56488 D69 2.61345 -0.00055 -0.00185 0.00212 0.00026 2.61370 D70 0.60714 -0.00062 -0.00321 0.00196 -0.00125 0.60589 D71 0.51446 0.00075 0.00584 0.00725 0.01310 0.52756 D72 -1.58606 0.00045 0.00522 0.00379 0.00902 -1.57704 D73 2.69082 0.00038 0.00386 0.00362 0.00751 2.69833 D74 -2.39408 -0.00065 -0.00028 0.00070 0.00041 -2.39367 D75 -0.31479 -0.00014 0.00128 0.00342 0.00470 -0.31009 D76 1.70950 -0.00018 0.00325 0.00340 0.00665 1.71615 D77 1.78327 0.00005 0.00649 -0.00303 0.00346 1.78673 D78 -2.42062 0.00056 0.00805 -0.00031 0.00774 -2.41288 D79 -0.39633 0.00052 0.01002 -0.00032 0.00969 -0.38664 D80 -0.34407 -0.00036 0.00222 0.00026 0.00249 -0.34158 D81 1.73523 0.00015 0.00379 0.00298 0.00677 1.74200 D82 -2.52367 0.00011 0.00576 0.00297 0.00872 -2.51495 D83 -0.13812 -0.00025 0.00183 -0.01013 -0.00831 -0.14642 D84 -2.24999 -0.00010 0.00059 -0.00793 -0.00733 -2.25733 D85 1.99078 -0.00024 -0.00088 -0.00781 -0.00869 1.98209 D86 1.99197 0.00006 0.00144 -0.00653 -0.00510 1.98687 D87 -0.11990 0.00021 0.00021 -0.00433 -0.00413 -0.12403 D88 -2.16232 0.00007 -0.00127 -0.00422 -0.00548 -2.16780 D89 -2.27405 -0.00002 0.00605 -0.01246 -0.00641 -2.28046 D90 1.89726 0.00012 0.00482 -0.01026 -0.00544 1.89183 D91 -0.14515 -0.00001 0.00335 -0.01014 -0.00679 -0.15194 D92 -3.12222 0.00026 0.00274 0.00390 0.00667 -3.11554 D93 0.05835 -0.00053 -0.00421 -0.00430 -0.00847 0.04988 D94 0.02018 0.00081 0.00753 0.00659 0.01410 0.03427 D95 -3.08244 0.00001 0.00057 -0.00161 -0.00105 -3.08349 D96 0.03303 -0.00085 -0.00638 -0.00994 -0.01637 0.01666 D97 3.13606 -0.00007 0.00050 -0.00188 -0.00140 3.13467 D98 -3.07860 -0.00122 -0.00921 -0.01266 -0.02186 -3.10046 D99 0.02444 -0.00045 -0.00232 -0.00460 -0.00688 0.01755 Item Value Threshold Converged? Maximum Force 0.005329 0.002500 NO RMS Force 0.001304 0.001667 YES Maximum Displacement 0.363497 0.010000 NO RMS Displacement 0.053984 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.990321 0.000000 3 O 1.632921 1.633833 0.000000 4 O 1.595457 3.311152 2.490867 0.000000 5 O 1.616092 3.382292 2.578806 2.476708 0.000000 6 O 4.111122 1.610356 2.487690 4.606347 4.728722 7 O 3.423405 1.611690 2.481340 2.961038 4.057640 8 O 7.393148 7.996653 8.080960 5.885766 7.411295 9 O 6.042345 7.458894 7.033946 4.582016 6.379970 10 O 4.180935 4.466433 4.628277 2.802073 4.207392 11 O 1.472109 4.162176 2.563190 2.647222 2.638811 12 O 3.619142 1.470925 2.646321 4.027476 3.311011 13 O 7.497412 6.510181 7.339570 6.160324 7.639519 14 N 9.197453 7.709695 8.924652 8.389933 8.564052 15 N 6.315859 5.824506 6.483746 5.074739 6.062428 16 N 8.109330 6.796087 7.881394 7.029750 7.822710 17 C 2.679771 4.563806 3.863699 1.439655 2.984680 18 C 5.597940 5.649666 5.980096 4.167587 5.591497 19 C 3.910100 5.022890 4.721831 2.381548 4.215020 20 C 6.159264 6.819537 6.881844 4.722894 6.055000 21 C 5.237504 6.513641 6.212288 3.810149 5.316888 22 C 7.252475 6.254769 7.147730 6.019340 7.141736 23 C 8.105853 6.850138 7.942391 7.183464 7.561922 24 C 6.312300 5.865453 6.545986 5.304998 5.714327 25 C 7.253962 6.401654 7.305289 6.406157 6.524964 26 H 2.188398 3.559696 2.797969 3.358260 0.974339 27 H 4.183130 2.177959 2.601896 4.600957 5.099328 28 H 4.286961 2.174645 3.367731 3.715233 4.702679 29 H 7.990957 8.302760 8.559941 6.505497 7.922313 30 H 5.802673 7.561558 6.929775 4.458786 6.230759 31 H 9.867583 8.200296 9.490264 9.021612 9.340418 32 H 9.467913 8.036246 9.234077 8.777650 8.678111 33 H 3.056000 5.375309 4.422394 2.078694 3.554056 34 H 2.861531 4.733962 4.122015 2.081319 2.539126 35 H 6.022032 5.894828 6.259989 4.516579 6.266289 36 H 4.183677 5.149112 4.820158 2.596909 4.843812 37 H 6.428708 7.113207 7.213460 5.147309 6.043341 38 H 5.247837 6.834330 6.415315 4.032788 5.086161 39 H 5.745442 5.759182 6.208422 4.813657 5.007221 40 H 7.531885 6.744571 7.625043 6.862891 6.592969 6 7 8 9 10 6 O 0.000000 7 O 2.578633 0.000000 8 O 9.356144 6.807991 0.000000 9 O 8.770324 6.408084 2.574217 0.000000 10 O 5.913632 3.481937 3.571618 3.528292 0.000000 11 O 4.936284 4.645320 8.336885 6.618951 5.408458 12 O 2.574781 2.645970 8.212140 7.959062 4.695476 13 O 7.492641 5.127627 4.017839 5.580733 3.741541 14 N 8.733818 7.122417 6.902731 8.765241 6.089968 15 N 7.163860 4.785406 3.298392 4.752243 2.338927 16 N 7.844701 5.804146 5.169034 6.998723 4.536405 17 C 5.969252 4.079889 4.886211 3.442941 2.392740 18 C 7.014940 4.490522 2.473702 3.381804 1.424771 19 C 6.410867 4.089207 3.519398 2.475193 1.425451 20 C 8.259872 5.778444 1.405048 2.444557 2.354394 21 C 7.942911 5.585387 2.448857 1.409831 2.388419 22 C 7.376045 5.074187 4.049878 5.726029 3.439672 23 C 7.992387 6.124461 5.639634 7.421103 4.772251 24 C 7.298109 5.164470 4.099063 5.435633 2.828791 25 C 7.728748 5.847087 5.231861 6.770063 4.086020 26 H 4.722867 4.558748 8.341528 7.347835 5.100062 27 H 0.975144 2.719330 9.428158 8.677336 6.097828 28 H 3.002647 0.975259 6.691706 6.663166 3.528584 29 H 9.645896 7.095165 0.970476 3.539753 3.956351 30 H 8.840285 6.625383 3.528653 0.969459 4.013962 31 H 9.099593 7.528045 7.374433 9.320494 6.707475 32 H 9.087611 7.625782 7.492675 9.301265 6.587246 33 H 6.668455 4.929789 5.250195 3.310301 3.350612 34 H 6.246467 4.502249 5.104675 3.962195 2.619482 35 H 7.100278 4.525202 2.561860 3.466933 2.096503 36 H 6.355083 4.008384 3.744231 2.481233 2.075735 37 H 8.630554 6.254327 2.072529 3.227109 2.807940 38 H 8.332800 6.129989 3.126957 2.073387 2.970564 39 H 7.293751 5.222294 4.100219 5.048403 2.604983 40 H 8.086114 6.428630 6.025703 7.455515 4.784630 11 12 13 14 15 11 O 0.000000 12 O 4.890785 0.000000 13 O 8.764073 6.702796 0.000000 14 N 10.659668 6.986962 4.578148 0.000000 15 N 7.645921 5.696557 2.304763 4.063255 0.000000 16 N 9.522152 6.490871 2.294963 2.283833 2.405110 17 C 3.490616 5.017442 6.036872 8.279334 4.672019 18 C 6.790454 5.815172 2.743403 5.511403 1.450413 19 C 4.842567 5.486477 4.723300 7.462217 3.553884 20 C 7.179466 6.950743 3.926622 6.399478 2.542449 21 C 6.037882 6.827003 5.026536 7.682959 3.725251 22 C 8.602599 6.190368 1.220914 3.557120 1.455522 23 C 9.550254 6.274182 3.474332 1.358238 2.705436 24 C 7.684203 5.412840 3.540509 3.614995 1.365683 25 C 8.674494 5.719279 4.039556 2.415115 2.372811 26 H 2.923904 3.292860 8.407056 8.992984 6.826525 27 H 4.820907 3.412525 7.641392 9.343862 7.487595 28 H 5.574347 2.803983 4.496059 6.319260 4.336134 29 H 9.030848 8.418882 3.620861 6.259490 3.050530 30 H 6.177118 8.129785 6.422827 9.560314 5.537908 31 H 11.330702 7.561511 4.651183 1.011607 4.624704 32 H 10.926206 7.154150 5.493663 1.008696 4.683201 33 H 3.399599 5.936133 6.859923 9.312487 5.593338 34 H 3.757332 4.869737 6.354777 7.985260 4.649789 35 H 7.151612 6.262490 2.186697 5.887803 2.044380 36 H 4.979193 5.864707 4.652893 7.969593 4.026911 37 H 7.489183 7.024691 4.466977 6.071319 2.647569 38 H 5.968327 7.003459 5.901458 8.022425 4.289303 39 H 7.056113 5.282327 4.381073 4.547258 2.084315 40 H 8.936067 5.859558 5.123830 2.699608 3.363060 16 17 18 19 20 16 N 0.000000 17 C 6.905820 0.000000 18 C 3.725177 3.601131 0.000000 19 C 5.837732 1.513880 2.270035 0.000000 20 C 4.805834 3.711705 1.548678 2.438998 0.000000 21 C 6.095957 2.586920 2.436387 1.557686 1.560371 22 C 1.369712 5.831505 2.498280 4.639904 3.686824 23 C 1.319752 7.009426 4.153276 6.128204 5.080063 24 C 2.775455 4.861458 2.437511 4.072856 3.133289 25 C 2.435983 6.097468 3.691767 5.391647 4.415898 26 H 8.436455 3.952418 6.469855 5.183589 6.970758 27 H 8.257902 6.012680 7.186150 6.433108 8.404612 28 H 5.018820 4.647344 4.298472 4.407325 5.723644 29 H 4.572511 5.591745 2.653530 4.204033 1.933592 30 H 7.834879 3.302739 4.145152 2.737050 3.280146 31 H 2.452046 8.973850 6.046602 8.076820 7.001415 32 H 3.217062 8.643074 6.118290 7.950424 6.904911 33 H 7.881764 1.096971 4.399576 2.161183 4.240450 34 H 6.875592 1.094587 3.807270 2.152039 3.803812 35 H 3.823737 4.116195 1.093922 2.672623 2.173621 36 H 6.136767 2.147623 2.666809 1.100193 2.993118 37 H 4.828288 4.068028 2.173193 3.080310 1.101295 38 H 6.681496 2.636607 3.206399 2.197902 2.182097 39 H 3.859595 4.209057 2.578870 3.646561 2.917986 40 H 3.413484 6.541658 4.569277 6.033664 5.136243 21 22 23 24 25 21 C 0.000000 22 C 4.908601 0.000000 23 C 6.346436 2.338038 0.000000 24 C 4.202703 2.453428 2.374350 0.000000 25 C 5.551778 2.821333 1.441410 1.355313 0.000000 26 H 6.274816 7.860947 8.089714 6.375188 7.050254 27 H 7.988352 7.670334 8.532391 7.769165 8.306549 28 H 5.794762 4.411451 5.382644 4.744816 5.277956 29 H 3.283759 3.590569 5.066079 3.856514 4.815616 30 H 1.942264 6.561103 8.212944 6.133862 7.484140 31 H 8.322620 3.820538 2.040920 4.412413 3.327029 32 H 8.144219 4.405972 2.080216 3.967999 2.632278 33 H 2.836682 6.749173 8.024865 5.834044 7.103579 34 H 2.864641 5.941575 6.773547 4.529269 5.693436 35 H 2.922579 2.461021 4.561431 3.301970 4.412364 36 H 2.159298 4.847740 6.630291 4.802833 6.089690 37 H 2.175089 3.943239 4.824489 2.748813 3.947238 38 H 1.101129 5.612756 6.733325 4.442858 5.746860 39 H 3.705644 3.410478 3.394301 1.087000 2.146903 40 H 6.167662 3.905749 2.221163 2.133290 1.085880 26 27 28 29 30 26 H 0.000000 27 H 5.177785 0.000000 28 H 5.187565 3.268207 0.000000 29 H 8.821097 9.772180 6.847893 0.000000 30 H 7.180334 8.697823 7.008504 4.496460 0.000000 31 H 9.776583 9.672388 6.659570 6.675774 10.147214 32 H 9.030165 9.768402 6.866898 6.874122 10.061685 33 H 4.460837 6.602508 5.577324 6.066773 2.866967 34 H 3.471112 6.443691 4.991710 5.735398 3.875428 35 H 7.154164 7.155556 4.290342 2.712528 4.264356 36 H 5.795922 6.222146 4.362412 4.452456 2.700979 37 H 6.898983 8.882353 6.167594 2.314950 3.951560 38 H 6.001067 8.443729 6.395024 3.904812 2.266347 39 H 5.683082 7.765528 4.991605 4.064704 5.636475 40 H 7.007943 8.747599 5.911868 5.643319 8.108959 31 32 33 34 35 31 H 0.000000 32 H 1.745298 0.000000 33 H 10.003395 9.680156 0.000000 34 H 8.766077 8.230749 1.789586 0.000000 35 H 6.262773 6.619712 4.813910 4.554088 0.000000 36 H 8.479447 8.555626 2.509517 3.058620 2.610153 37 H 6.777724 6.439761 4.642424 3.854038 3.041517 38 H 8.753227 8.362028 2.761548 2.553859 3.891191 39 H 5.408999 4.747395 5.141265 3.702922 3.623512 40 H 3.705932 2.490285 7.538517 5.976355 5.386175 36 37 38 39 40 36 H 0.000000 37 H 3.861033 0.000000 38 H 3.012446 2.270131 0.000000 39 H 4.553679 2.338499 3.713778 0.000000 40 H 6.834919 4.498267 6.189061 2.508509 0.000000 Framework group C1[X(C9H15N3O11P2)] Deg. of freedom 114 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.531705 0.637406 0.522629 2 15 0 2.748010 -2.058286 -0.507460 3 8 0 3.725933 -0.768497 -0.284923 4 8 0 2.186062 1.183826 -0.137790 5 8 0 3.001829 0.210223 1.988405 6 8 0 3.689838 -2.969931 -1.442933 7 8 0 1.645124 -1.399237 -1.480518 8 8 0 -3.374668 3.085365 -0.461315 9 8 0 -1.120672 4.317783 -0.626351 10 8 0 -0.597960 0.870339 -0.087145 11 8 0 4.750501 1.460484 0.457942 12 8 0 2.281121 -2.754090 0.701462 13 8 0 -3.366487 -0.555041 -2.161435 14 7 0 -4.653343 -3.520341 1.080545 15 7 0 -2.718056 -0.113105 0.005629 16 7 0 -4.047924 -2.038890 -0.548769 17 6 0 1.332307 2.167629 0.475271 18 6 0 -1.969104 1.050022 -0.430149 19 6 0 0.011514 2.146695 -0.264255 20 6 0 -2.364233 2.394699 0.228729 21 6 0 -1.027065 3.198897 0.226266 22 6 0 -3.384214 -0.928621 -0.999215 23 6 0 -3.982776 -2.395478 0.720225 24 6 0 -2.621197 -0.538640 1.299703 25 6 0 -3.241074 -1.668362 1.719648 26 1 0 3.640864 -0.338246 2.478459 27 1 0 4.027263 -2.483803 -2.218001 28 1 0 0.861971 -1.970705 -1.586472 29 1 0 -4.170964 2.530822 -0.446528 30 1 0 -0.320775 4.852555 -0.507874 31 1 0 -5.166089 -4.020172 0.365976 32 1 0 -4.660696 -3.863308 2.029117 33 1 0 1.803971 3.155136 0.399716 34 1 0 1.178135 1.916273 1.529392 35 1 0 -2.115829 1.117047 -1.512112 36 1 0 0.187536 2.331878 -1.334371 37 1 0 -2.656236 2.209833 1.274391 38 1 0 -0.796913 3.512175 1.256496 39 1 0 -2.003316 0.069960 1.954988 40 1 0 -3.159286 -2.010721 2.746895 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2366065 0.1266263 0.0943878 413 basis functions, 808 primitive gaussians, 413 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2851.8017275796 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -2026.53813536 A.U. after 12 cycles Convg = 0.9616D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002799408 RMS 0.000778966 Step number 7 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.83D-01 RLast= 2.37D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00266 0.00291 0.00972 0.01028 0.01346 Eigenvalues --- 0.01351 0.02017 0.02446 0.02514 0.02586 Eigenvalues --- 0.02619 0.02650 0.02878 0.02908 0.03004 Eigenvalues --- 0.03235 0.03245 0.03735 0.04211 0.04500 Eigenvalues --- 0.04900 0.05143 0.05267 0.05333 0.05378 Eigenvalues --- 0.05413 0.05441 0.05448 0.05525 0.05551 Eigenvalues --- 0.05722 0.05858 0.05942 0.06114 0.07597 Eigenvalues --- 0.07879 0.08527 0.10211 0.11521 0.13329 Eigenvalues --- 0.13646 0.13700 0.13771 0.14571 0.14728 Eigenvalues --- 0.14921 0.15598 0.15993 0.15996 0.15999 Eigenvalues --- 0.16000 0.16001 0.16001 0.16014 0.16052 Eigenvalues --- 0.16401 0.16912 0.17294 0.19218 0.19977 Eigenvalues --- 0.21299 0.21448 0.21914 0.22043 0.22204 Eigenvalues --- 0.22436 0.23908 0.24356 0.24704 0.24930 Eigenvalues --- 0.25001 0.25043 0.25528 0.25567 0.27063 Eigenvalues --- 0.27628 0.28076 0.33690 0.33988 0.34208 Eigenvalues --- 0.34245 0.34298 0.34683 0.37870 0.38177 Eigenvalues --- 0.40586 0.41445 0.41606 0.44903 0.48692 Eigenvalues --- 0.49105 0.49974 0.51152 0.51390 0.52228 Eigenvalues --- 0.55091 0.56431 0.61053 0.61092 0.62676 Eigenvalues --- 0.63548 0.67654 0.72799 0.77081 0.77248 Eigenvalues --- 0.80333 0.91783 0.93900 0.94265 0.95984 Eigenvalues --- 0.98359 0.99929 0.99990 1.021101000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.678 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.76969 0.08003 0.15028 Cosine: 0.864 > 0.840 Length: 0.902 GDIIS step was calculated using 3 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.11231670 RMS(Int)= 0.00170690 Iteration 2 RMS(Cart)= 0.00408012 RMS(Int)= 0.00004498 Iteration 3 RMS(Cart)= 0.00000648 RMS(Int)= 0.00004494 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004494 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.08577 -0.00205 -0.00719 0.00512 -0.00207 3.08370 R2 3.01498 -0.00206 -0.00532 0.00281 -0.00250 3.01248 R3 3.05397 -0.00117 -0.00780 0.00663 -0.00117 3.05280 R4 2.78188 -0.00096 -0.00046 0.00005 -0.00041 2.78147 R5 3.08750 -0.00179 -0.00760 0.00589 -0.00172 3.08578 R6 3.04313 -0.00219 -0.00722 0.00528 -0.00194 3.04119 R7 3.04565 -0.00174 -0.00742 0.00583 -0.00159 3.04407 R8 2.77964 -0.00086 -0.00012 -0.00050 -0.00061 2.77903 R9 2.72055 -0.00095 -0.00472 0.00317 -0.00155 2.71901 R10 1.84123 -0.00248 -0.00248 -0.00053 -0.00301 1.83822 R11 1.84276 -0.00248 -0.00263 -0.00024 -0.00287 1.83989 R12 1.84297 -0.00277 -0.00261 -0.00065 -0.00325 1.83972 R13 2.65516 0.00014 0.00078 -0.00008 0.00070 2.65586 R14 1.83393 0.00021 -0.00003 0.00054 0.00051 1.83444 R15 2.66419 0.00064 0.00066 0.00103 0.00169 2.66589 R16 1.83201 -0.00002 0.00010 -0.00001 0.00008 1.83210 R17 2.69243 0.00002 0.00021 -0.00004 0.00017 2.69260 R18 2.69371 -0.00020 -0.00056 0.00074 0.00017 2.69389 R19 2.30719 -0.00032 0.00040 -0.00026 0.00013 2.30732 R20 2.56670 -0.00215 -0.00144 -0.00147 -0.00291 2.56379 R21 1.91166 -0.00190 -0.00138 -0.00162 -0.00300 1.90866 R22 1.90616 -0.00176 -0.00126 -0.00148 -0.00274 1.90342 R23 2.74088 -0.00049 -0.00114 0.00036 -0.00078 2.74010 R24 2.75054 -0.00177 -0.00464 0.00151 -0.00317 2.74737 R25 2.58077 -0.00078 0.00006 -0.00138 -0.00132 2.57944 R26 2.58838 -0.00238 -0.00047 -0.00348 -0.00398 2.58440 R27 2.49397 0.00007 -0.00027 0.00053 0.00027 2.49424 R28 2.86082 0.00001 0.00093 -0.00203 -0.00109 2.85972 R29 2.07297 -0.00019 0.00012 -0.00056 -0.00045 2.07253 R30 2.06847 0.00017 0.00040 0.00019 0.00058 2.06905 R31 2.92658 -0.00007 0.00002 -0.00079 -0.00077 2.92581 R32 2.06721 0.00015 -0.00020 0.00091 0.00071 2.06792 R33 2.94360 0.00010 -0.00016 0.00016 -0.00001 2.94359 R34 2.07906 0.00008 0.00012 0.00012 0.00024 2.07931 R35 2.94867 -0.00070 -0.00058 -0.00274 -0.00333 2.94535 R36 2.08115 0.00011 -0.00043 0.00065 0.00022 2.08137 R37 2.08083 -0.00021 -0.00003 -0.00064 -0.00067 2.08016 R38 2.72387 -0.00191 -0.00128 -0.00208 -0.00333 2.72054 R39 2.56117 0.00022 -0.00025 0.00110 0.00089 2.56206 R40 2.05413 -0.00192 -0.00222 -0.00147 -0.00370 2.05043 R41 2.05202 -0.00190 -0.00191 -0.00180 -0.00372 2.04830 A1 1.76245 0.00062 0.00035 0.00356 0.00391 1.76636 A2 1.83378 0.00031 0.00059 0.00244 0.00303 1.83681 A3 1.94032 -0.00024 0.00047 -0.00128 -0.00081 1.93951 A4 1.76138 0.00017 0.00108 -0.00015 0.00093 1.76230 A5 2.08130 -0.00009 -0.00060 -0.00139 -0.00200 2.07930 A6 2.04778 -0.00055 -0.00153 -0.00197 -0.00350 2.04428 A7 1.74768 0.00006 0.00297 -0.00127 0.00170 1.74938 A8 1.74062 0.00026 0.00109 0.00095 0.00206 1.74268 A9 2.03921 0.00045 -0.00112 0.00345 0.00232 2.04152 A10 1.85562 0.00017 0.00075 0.00006 0.00083 1.85645 A11 1.97717 -0.00014 -0.00233 0.00159 -0.00074 1.97643 A12 2.06285 -0.00067 -0.00047 -0.00453 -0.00499 2.05786 A13 2.31290 -0.00280 0.00260 -0.01367 -0.01108 2.30182 A14 2.16270 -0.00267 0.00671 -0.01758 -0.01087 2.15183 A15 1.97136 -0.00018 0.00473 -0.00448 0.00025 1.97161 A16 1.96263 -0.00001 0.00450 -0.00189 0.00261 1.96523 A17 1.95572 -0.00008 0.00570 -0.00430 0.00140 1.95713 A18 1.87728 -0.00010 -0.00041 -0.00051 -0.00093 1.87635 A19 1.88503 -0.00015 -0.00060 -0.00098 -0.00158 1.88346 A20 1.84277 -0.00036 0.00049 0.00309 0.00357 1.84634 A21 2.06241 0.00017 0.00032 0.00098 0.00129 2.06371 A22 2.13490 -0.00017 -0.00024 -0.00089 -0.00113 2.13377 A23 2.08584 0.00000 -0.00011 -0.00002 -0.00013 2.08571 A24 2.06943 0.00059 -0.00076 0.00409 0.00333 2.07275 A25 2.09203 -0.00044 0.00184 -0.00238 -0.00056 2.09146 A26 2.10836 -0.00009 -0.00087 0.00116 0.00016 2.10853 A27 2.10750 0.00047 0.00005 0.00206 0.00200 2.10950 A28 1.87540 0.00123 -0.00022 0.00621 0.00597 1.88138 A29 1.90801 -0.00047 0.00037 -0.00264 -0.00226 1.90575 A30 1.91421 -0.00030 0.00091 0.00088 0.00176 1.91597 A31 1.93257 -0.00072 0.00048 -0.00783 -0.00734 1.92523 A32 1.92237 0.00010 -0.00078 0.00328 0.00248 1.92486 A33 1.91093 0.00015 -0.00073 0.00019 -0.00053 1.91039 A34 1.90019 -0.00007 -0.00115 -0.00182 -0.00297 1.89722 A35 1.82618 0.00012 0.00047 -0.00070 -0.00024 1.82594 A36 1.95510 0.00006 -0.00160 0.00241 0.00082 1.95592 A37 2.02275 -0.00050 0.00260 -0.00620 -0.00360 2.01915 A38 1.85151 0.00052 0.00085 0.00563 0.00648 1.85799 A39 1.91068 -0.00014 -0.00136 0.00066 -0.00067 1.91000 A40 1.90151 0.00007 -0.00228 -0.00066 -0.00296 1.89855 A41 1.85525 0.00023 -0.00057 0.00204 0.00142 1.85667 A42 1.91768 -0.00003 0.00104 0.00199 0.00302 1.92071 A43 2.00263 -0.00112 0.00039 -0.01101 -0.01061 1.99202 A44 1.91052 0.00084 0.00147 0.00691 0.00838 1.91890 A45 1.87472 -0.00000 -0.00003 0.00093 0.00093 1.87565 A46 1.98378 0.00018 -0.00055 0.00215 0.00160 1.98539 A47 1.94138 -0.00016 0.00002 -0.00023 -0.00021 1.94117 A48 1.93708 0.00008 -0.00125 0.00118 -0.00007 1.93701 A49 1.80101 0.00010 -0.00051 0.00188 0.00135 1.80236 A50 1.90271 -0.00025 0.00291 -0.00631 -0.00339 1.89931 A51 1.89150 0.00004 -0.00051 0.00123 0.00073 1.89223 A52 1.97134 0.00014 0.00065 -0.00091 -0.00025 1.97109 A53 1.93166 0.00005 -0.00089 0.00223 0.00134 1.93301 A54 1.93255 -0.00009 -0.00073 -0.00142 -0.00215 1.93040 A55 1.79643 -0.00012 0.00099 0.00025 0.00122 1.79765 A56 1.92565 0.00001 -0.00005 0.00032 0.00028 1.92593 A57 1.90104 0.00001 0.00011 -0.00030 -0.00018 1.90086 A58 2.07042 0.00027 0.00147 -0.00115 0.00071 2.07112 A59 2.17501 -0.00050 -0.00346 0.00167 -0.00142 2.17359 A60 2.03633 0.00035 0.00124 -0.00030 0.00114 2.03747 A61 2.04258 0.00012 0.00065 -0.00005 0.00061 2.04319 A62 2.08045 0.00030 0.00047 0.00080 0.00127 2.08172 A63 2.16012 -0.00042 -0.00113 -0.00074 -0.00187 2.15825 A64 2.11869 -0.00009 0.00035 -0.00031 0.00004 2.11873 A65 2.02315 0.00028 0.00114 0.00087 0.00201 2.02516 A66 2.14110 -0.00019 -0.00148 -0.00062 -0.00210 2.13900 A67 2.02750 -0.00008 0.00010 0.00051 0.00066 2.02816 A68 2.13606 0.00003 0.00031 -0.00050 -0.00020 2.13586 A69 2.11937 0.00004 -0.00042 -0.00008 -0.00052 2.11885 D1 -0.95221 -0.00047 0.00697 -0.01595 -0.00898 -0.96119 D2 0.87340 -0.00001 0.00842 -0.01428 -0.00586 0.86755 D3 3.10549 -0.00063 0.00722 -0.01585 -0.00863 3.09686 D4 2.78422 0.00008 0.00306 -0.00384 -0.00078 2.78344 D5 0.90125 -0.00045 0.00205 -0.00731 -0.00526 0.89598 D6 -1.36918 0.00021 0.00358 -0.00350 0.00008 -1.36909 D7 1.08484 0.00007 -0.00433 0.01136 0.00703 1.09187 D8 2.91125 0.00087 -0.00343 0.01578 0.01235 2.92360 D9 -1.08053 0.00050 -0.00439 0.01240 0.00802 -1.07252 D10 3.11758 0.00072 -0.00399 0.01694 0.01293 3.13051 D11 1.22078 0.00046 -0.00582 0.01695 0.01114 1.23192 D12 -1.02381 0.00083 -0.00537 0.01985 0.01448 -1.00933 D13 -0.90831 0.00019 -0.00260 0.00541 0.00282 -0.90549 D14 0.89583 0.00054 -0.00018 0.00601 0.00583 0.90166 D15 -3.09319 -0.00032 -0.00194 0.00125 -0.00070 -3.09389 D16 -2.93762 0.00137 -0.01286 0.04025 0.02739 -2.91022 D17 1.53629 0.00117 -0.01663 0.04127 0.02465 1.56094 D18 -0.70870 0.00174 -0.01373 0.04264 0.02891 -0.67979 D19 -2.88612 -0.00006 -0.00533 0.01125 0.00592 -2.88021 D20 1.29876 0.00034 -0.00599 0.01851 0.01252 1.31128 D21 -0.79657 0.00062 -0.00588 0.01936 0.01349 -0.78308 D22 1.09317 -0.00036 0.00671 -0.02721 -0.02050 1.07268 D23 3.11681 -0.00022 0.00572 -0.02360 -0.01789 3.09892 D24 -1.05894 -0.00023 0.00425 -0.02139 -0.01715 -1.07609 D25 -1.26990 -0.00035 0.01322 -0.03688 -0.02367 -1.29358 D26 3.00961 -0.00032 0.01216 -0.03807 -0.02590 2.98371 D27 0.89969 -0.00031 0.01309 -0.03823 -0.02514 0.87455 D28 -2.92049 0.00062 -0.00180 0.01505 0.01324 -2.90725 D29 -0.74774 0.00006 0.00094 0.00624 0.00718 -0.74056 D30 1.32057 -0.00001 -0.00120 0.00785 0.00666 1.32723 D31 2.83385 -0.00117 -0.00179 -0.02496 -0.02677 2.80708 D32 0.66695 -0.00000 -0.00061 -0.01251 -0.01312 0.65383 D33 -1.35638 -0.00011 -0.00078 -0.01571 -0.01651 -1.37289 D34 -0.00403 0.00025 0.00148 0.00411 0.00560 0.00157 D35 -3.13795 0.00013 0.00236 0.00281 0.00516 -3.13280 D36 -3.13719 0.00006 0.00376 -0.00606 -0.00228 -3.13948 D37 0.01207 -0.00006 0.00464 -0.00736 -0.00273 0.00934 D38 -2.04748 -0.00096 0.02877 -0.08561 -0.05683 -2.10430 D39 2.18385 -0.00074 0.02735 -0.07944 -0.05209 2.13176 D40 0.05958 -0.00063 0.02674 -0.08053 -0.05377 0.00581 D41 0.92059 -0.00057 0.03025 -0.06703 -0.03679 0.88380 D42 -1.13127 -0.00035 0.02883 -0.06086 -0.03206 -1.16332 D43 3.02764 -0.00024 0.02822 -0.06195 -0.03373 2.99391 D44 -0.08664 0.00127 0.00675 0.00119 0.00804 -0.07860 D45 3.10969 -0.00095 0.00245 -0.00327 -0.00080 3.10889 D46 -3.05302 0.00091 0.00501 -0.01721 -0.01213 -3.06515 D47 0.14330 -0.00131 0.00071 -0.02167 -0.02097 0.12234 D48 -3.06938 0.00011 -0.00254 -0.00511 -0.00759 -3.07697 D49 0.04931 -0.00002 -0.00230 -0.00780 -0.01007 0.03923 D50 -0.10525 0.00057 -0.00102 0.01418 0.01318 -0.09207 D51 3.01344 0.00045 -0.00078 0.01149 0.01070 3.02414 D52 3.10593 -0.00120 -0.00464 0.01031 0.00583 3.11176 D53 -0.09404 0.00120 0.00035 0.01496 0.01532 -0.07872 D54 -3.12456 -0.00056 -0.00044 -0.00254 -0.00294 -3.12751 D55 0.00897 -0.00043 -0.00134 -0.00116 -0.00246 0.00651 D56 1.10802 0.00076 0.03158 0.06594 0.09752 1.20554 D57 -3.09810 0.00039 0.02949 0.06093 0.09045 -3.00765 D58 -0.98936 0.00025 0.03083 0.05975 0.09057 -0.89879 D59 -3.09251 0.00054 0.03216 0.06204 0.09420 -2.99831 D60 -1.01544 0.00017 0.03008 0.05703 0.08712 -0.92832 D61 1.09330 0.00003 0.03141 0.05585 0.08725 1.18054 D62 -0.97632 0.00033 0.03105 0.05930 0.09035 -0.88597 D63 1.10075 -0.00005 0.02897 0.05430 0.08327 1.18402 D64 -3.07370 -0.00019 0.03030 0.05312 0.08340 -2.99030 D65 2.62579 0.00004 -0.00209 0.00527 0.00317 2.62896 D66 0.52119 0.00008 -0.00149 0.00319 0.00170 0.52288 D67 -1.48663 0.00009 -0.00189 0.00351 0.00163 -1.48500 D68 -1.56488 -0.00025 -0.00167 -0.00111 -0.00279 -1.56768 D69 2.61370 -0.00022 -0.00108 -0.00319 -0.00427 2.60943 D70 0.60589 -0.00021 -0.00147 -0.00286 -0.00434 0.60155 D71 0.52756 -0.00002 0.00019 0.00249 0.00268 0.53024 D72 -1.57704 0.00001 0.00079 0.00041 0.00121 -1.57583 D73 2.69833 0.00002 0.00039 0.00074 0.00114 2.69947 D74 -2.39367 -0.00017 -0.00025 0.01188 0.01163 -2.38204 D75 -0.31009 -0.00011 -0.00038 0.01424 0.01387 -0.29622 D76 1.71615 -0.00015 0.00025 0.01417 0.01442 1.73057 D77 1.78673 0.00026 0.00277 0.01800 0.02077 1.80749 D78 -2.41288 0.00032 0.00264 0.02036 0.02300 -2.38988 D79 -0.38664 0.00028 0.00327 0.02029 0.02356 -0.36308 D80 -0.34158 -0.00008 0.00065 0.01568 0.01632 -0.32526 D81 1.74200 -0.00002 0.00052 0.01804 0.01856 1.76055 D82 -2.51495 -0.00007 0.00115 0.01797 0.01911 -2.49583 D83 -0.14642 -0.00006 0.00292 -0.01370 -0.01078 -0.15721 D84 -2.25733 -0.00018 0.00202 -0.01388 -0.01186 -2.26919 D85 1.98209 -0.00013 0.00152 -0.01424 -0.01272 1.96937 D86 1.98687 0.00013 0.00196 -0.01012 -0.00816 1.97872 D87 -0.12403 0.00001 0.00106 -0.01030 -0.00924 -0.13327 D88 -2.16780 0.00006 0.00057 -0.01066 -0.01009 -2.17789 D89 -2.28046 -0.00008 0.00480 -0.01585 -0.01105 -2.29151 D90 1.89183 -0.00020 0.00390 -0.01603 -0.01213 1.87969 D91 -0.15194 -0.00016 0.00340 -0.01639 -0.01299 -0.16493 D92 -3.11554 -0.00025 -0.00003 -0.00555 -0.00558 -3.12112 D93 0.04988 0.00005 -0.00036 -0.00227 -0.00263 0.04725 D94 0.03427 -0.00038 0.00089 -0.00695 -0.00607 0.02820 D95 -3.08349 -0.00008 0.00056 -0.00367 -0.00312 -3.08661 D96 0.01666 0.00027 0.00026 -0.00003 0.00023 0.01689 D97 3.13467 -0.00003 0.00060 -0.00328 -0.00269 3.13198 D98 -3.10046 0.00040 -0.00002 0.00283 0.00281 -3.09764 D99 0.01755 0.00010 0.00031 -0.00042 -0.00010 0.01745 Item Value Threshold Converged? Maximum Force 0.002799 0.002500 NO RMS Force 0.000779 0.001667 YES Maximum Displacement 0.451606 0.010000 NO RMS Displacement 0.113006 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.981158 0.000000 3 O 1.631823 1.632924 0.000000 4 O 1.594134 3.307282 2.493009 0.000000 5 O 1.615472 3.370204 2.580432 2.476158 0.000000 6 O 4.108729 1.609330 2.487978 4.609586 4.718078 7 O 3.420577 1.610850 2.482153 2.964049 4.053316 8 O 7.403246 8.079621 8.132904 5.902759 7.417858 9 O 6.010203 7.438502 7.000761 4.549081 6.383599 10 O 4.225092 4.564602 4.719031 2.862688 4.201652 11 O 1.471893 4.156525 2.561380 2.644336 2.635286 12 O 3.603596 1.470600 2.647135 4.013986 3.288716 13 O 7.639130 6.752793 7.564958 6.298251 7.690282 14 N 9.296660 8.028173 9.160332 8.488285 8.566238 15 N 6.375941 6.015196 6.629570 5.144721 6.057563 16 N 8.226987 7.089022 8.115770 7.145265 7.844271 17 C 2.670112 4.556632 3.861384 1.438837 2.970176 18 C 5.639659 5.766961 6.076690 4.219987 5.589136 19 C 3.907613 5.031860 4.732816 2.385626 4.202296 20 C 6.172858 6.916134 6.943979 4.745292 6.062127 21 C 5.226406 6.548335 6.224173 3.803346 5.326507 22 C 7.369071 6.509806 7.361914 6.136649 7.171022 23 C 8.199734 7.146152 8.161953 7.279432 7.565267 24 C 6.345559 6.066896 6.679765 5.351486 5.687327 25 C 7.307677 6.657227 7.478395 6.469538 6.504862 26 H 2.186829 3.554393 2.803045 3.357256 0.972744 27 H 4.187801 2.177649 2.603076 4.612933 5.095641 28 H 4.270333 2.173568 3.364509 3.700533 4.678055 29 H 8.007386 8.406808 8.628304 6.528541 7.925363 30 H 5.764360 7.523808 6.879612 4.419057 6.242645 31 H 9.983996 8.529547 9.744122 9.133034 9.351830 32 H 9.547958 8.346711 9.453978 8.859986 8.665641 33 H 3.048336 5.367389 4.418393 2.076184 3.544430 34 H 2.845456 4.722884 4.115071 2.082100 2.516075 35 H 6.063566 5.976036 6.341237 4.565306 6.257477 36 H 4.158588 5.091708 4.784090 2.569757 4.807861 37 H 6.442509 7.245166 7.292449 5.171882 6.055694 38 H 5.233839 6.890956 6.433060 4.024367 5.115657 39 H 5.733248 5.905676 6.287379 4.820662 4.953302 40 H 7.563350 6.992835 7.781008 6.907094 6.555796 6 7 8 9 10 6 O 0.000000 7 O 2.577941 0.000000 8 O 9.452440 6.913689 0.000000 9 O 8.742792 6.389459 2.575503 0.000000 10 O 6.030243 3.621631 3.573158 3.526010 0.000000 11 O 4.940660 4.645526 8.320718 6.564581 5.446751 12 O 2.573016 2.641014 8.284108 7.950509 4.743680 13 O 7.804391 5.424141 3.957983 5.561982 3.780524 14 N 9.138656 7.479800 6.892066 8.757254 6.090029 15 N 7.392137 5.031330 3.297782 4.748173 2.336174 16 N 8.215348 6.150554 5.139192 6.984943 4.549705 17 C 5.969462 4.086938 4.879125 3.445096 2.389805 18 C 7.157083 4.649871 2.474950 3.378600 1.424863 19 C 6.429749 4.114045 3.524525 2.475718 1.425544 20 C 8.367847 5.901756 1.405418 2.444926 2.353919 21 C 7.977260 5.633011 2.447493 1.410728 2.389755 22 C 7.693580 5.388085 4.013061 5.712227 3.462465 23 C 8.358776 6.467924 5.630469 7.414679 4.774168 24 C 7.531163 5.415068 4.117591 5.437512 2.807748 25 C 8.031482 6.147371 5.242720 6.770041 4.072973 26 H 4.716275 4.559159 8.350252 7.349477 5.097549 27 H 0.973625 2.722889 9.530517 8.645988 6.235661 28 H 3.013401 0.973538 6.798812 6.638503 3.641000 29 H 9.769874 7.225606 0.970744 3.539497 3.950326 30 H 8.788890 6.585699 3.525344 0.969503 4.021118 31 H 9.529348 7.895385 7.354868 9.309437 6.712729 32 H 9.481012 7.970428 7.491012 9.295405 6.579077 33 H 6.669093 4.934287 5.206904 3.285427 3.341158 34 H 6.238646 4.509563 5.107580 4.011315 2.579498 35 H 7.213680 4.642519 2.563651 3.460526 2.097440 36 H 6.311267 3.953452 3.763675 2.479446 2.078060 37 H 8.772184 6.414284 2.072891 3.231533 2.804226 38 H 8.381602 6.197260 3.120252 2.072383 2.978580 39 H 7.457883 5.412121 4.141036 5.060761 2.565968 40 H 8.379164 6.713829 6.044639 7.457413 4.762425 11 12 13 14 15 11 O 0.000000 12 O 4.878573 0.000000 13 O 8.919133 6.853633 0.000000 14 N 10.743652 7.246940 4.574857 0.000000 15 N 7.691933 5.832546 2.303814 4.061995 0.000000 16 N 9.636366 6.704877 2.292279 2.283059 2.402733 17 C 3.477517 4.994762 6.085202 8.260733 4.657430 18 C 6.822754 5.888111 2.746035 5.510057 1.449999 19 C 4.837043 5.475579 4.760843 7.460444 3.552589 20 C 7.163430 7.035255 3.893980 6.389675 2.538889 21 C 5.997217 6.864166 5.019149 7.674785 3.721397 22 C 8.718629 6.365272 1.220984 3.554888 1.453844 23 C 9.628371 6.511353 3.473368 1.356700 2.705601 24 C 7.689082 5.580389 3.539372 3.613616 1.364982 25 C 8.699337 5.940390 4.038058 2.413165 2.372637 26 H 2.916371 3.281395 8.466429 9.006972 6.828154 27 H 4.832854 3.410763 7.996838 9.766225 7.736277 28 H 5.564171 2.790448 4.791304 6.717589 4.595027 29 H 9.022141 8.506476 3.524683 6.243283 3.042878 30 H 6.112584 8.112053 6.423353 9.554969 5.537856 31 H 11.440288 7.818493 4.647641 1.010019 4.622940 32 H 10.983722 7.419184 5.489097 1.007248 4.680817 33 H 3.386562 5.914558 6.907815 9.270247 5.559507 34 H 3.733890 4.842542 6.347854 7.900588 4.589660 35 H 7.200470 6.289548 2.198328 5.892644 2.049123 36 H 4.973662 5.788583 4.715858 7.984047 4.039766 37 H 7.458132 7.154771 4.424014 6.052551 2.638173 38 H 5.902419 7.078492 5.892841 8.015010 4.288036 39 H 7.006627 5.413705 4.380329 4.542921 2.083398 40 H 8.930027 6.090362 5.120608 2.697256 3.360741 16 17 18 19 20 16 N 0.000000 17 C 6.912386 0.000000 18 C 3.723722 3.596597 0.000000 19 C 5.849150 1.513301 2.273252 0.000000 20 C 4.785142 3.696429 1.548272 2.438803 0.000000 21 C 6.085940 2.577616 2.435991 1.557683 1.558611 22 C 1.367604 5.851141 2.498945 4.659895 3.663221 23 C 1.319894 6.993922 4.153465 6.128479 5.071609 24 C 2.772576 4.815928 2.436153 4.054560 3.143295 25 C 2.433319 6.056959 3.691246 5.378046 4.419998 26 H 8.468935 3.935207 6.471344 5.170549 6.980447 27 H 8.657868 6.024528 7.348269 6.465251 8.517952 28 H 5.397490 4.633027 4.448372 4.410323 5.847091 29 H 4.525033 5.579196 2.645599 4.203208 1.933488 30 H 7.830087 3.317072 4.148555 2.747394 3.277802 31 H 2.451893 8.966217 6.045023 8.080690 6.986483 32 H 3.214586 8.609423 6.115522 7.940292 6.899719 33 H 7.874289 1.096735 4.379762 2.155207 4.183756 34 H 6.819527 1.094895 3.775251 2.153555 3.794970 35 H 3.830031 4.124178 1.094297 2.680407 2.173048 36 H 6.167784 2.153322 2.681227 1.100322 3.003371 37 H 4.795775 4.038768 2.170402 3.074692 1.101411 38 H 6.671142 2.618599 3.209653 2.197838 2.180153 39 H 3.854879 4.135745 2.578448 3.613758 2.947324 40 H 3.409489 6.483333 4.566513 6.010346 5.144913 21 22 23 24 25 21 C 0.000000 22 C 4.900720 0.000000 23 C 6.340062 2.337643 0.000000 24 C 4.201094 2.451466 2.373718 0.000000 25 C 5.548640 2.819542 1.439649 1.355784 0.000000 26 H 6.283877 7.899146 8.103622 6.355465 7.038862 27 H 8.022527 8.020227 8.916756 8.011521 8.617205 28 H 5.836363 4.743419 5.765490 5.019806 5.614427 29 H 3.281862 3.529742 5.050280 3.879011 4.829269 30 H 1.942029 6.559367 8.209775 6.132926 7.481931 31 H 8.312928 3.818312 2.039018 4.409997 3.323840 32 H 8.136110 4.402272 2.076975 3.965775 2.629475 33 H 2.780580 6.758060 7.986682 5.759009 7.032329 34 H 2.893791 5.904905 6.695365 4.435110 5.596250 35 H 2.921524 2.469758 4.567768 3.303110 4.415434 36 H 2.160090 4.887871 6.646506 4.795045 6.087552 37 H 2.174180 3.908704 4.806931 2.760182 3.948818 38 H 1.100772 5.604857 6.727998 4.446518 5.747622 39 H 3.712070 3.407974 3.390840 1.085043 2.144458 40 H 6.164509 3.902151 2.217794 2.131755 1.083914 26 27 28 29 30 26 H 0.000000 27 H 5.175585 0.000000 28 H 5.170793 3.285747 0.000000 29 H 8.827858 9.904469 6.983544 0.000000 30 H 7.188211 8.637995 6.964241 4.492868 0.000000 31 H 9.800705 10.127028 7.064453 6.646250 10.141440 32 H 9.028686 10.173327 7.253428 6.872210 10.055217 33 H 4.445938 6.614685 5.562883 6.019895 2.855516 34 H 3.443669 6.446744 4.976518 5.724035 3.946402 35 H 7.148307 7.298230 4.386680 2.700508 4.268993 36 H 5.758747 6.196539 4.283258 4.464809 2.709802 37 H 6.915197 9.022960 6.337223 2.320856 3.948057 38 H 6.029592 8.483089 6.463492 3.902848 2.255643 39 H 5.635189 7.932580 5.200304 4.114342 5.640469 40 H 6.978768 9.041756 6.234666 5.669860 8.105136 31 32 33 34 35 31 H 0.000000 32 H 1.742608 0.000000 33 H 9.977106 9.617817 0.000000 34 H 8.689670 8.132189 1.789308 0.000000 35 H 6.268348 6.622357 4.823425 4.533090 0.000000 36 H 8.501886 8.559672 2.543211 3.060993 2.632478 37 H 6.751879 6.428245 4.555711 3.830924 3.039596 38 H 8.743105 8.355679 2.660898 2.600732 3.892453 39 H 5.403642 4.742127 5.032796 3.588106 3.622519 40 H 3.701961 2.487984 7.443486 5.862507 5.385870 36 37 38 39 40 36 H 0.000000 37 H 3.865310 0.000000 38 H 3.008855 2.269853 0.000000 39 H 4.527984 2.384019 3.730145 0.000000 40 H 6.820523 4.508891 6.191562 2.504489 0.000000 Framework group C1[X(C9H15N3O11P2)] Deg. of freedom 114 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.522106 0.650756 0.622592 2 15 0 2.912843 -2.007394 -0.581708 3 8 0 3.826998 -0.696660 -0.245946 4 8 0 2.197620 1.183470 -0.086783 5 8 0 2.927017 0.123860 2.029006 6 8 0 3.939213 -2.845405 -1.495080 7 8 0 1.843694 -1.346842 -1.589393 8 8 0 -3.380234 3.059763 -0.544646 9 8 0 -1.103126 4.252695 -0.702477 10 8 0 -0.640981 0.812950 -0.080123 11 8 0 4.705419 1.524248 0.679588 12 8 0 2.397641 -2.772402 0.563715 13 8 0 -3.493311 -0.556659 -2.149119 14 7 0 -4.793220 -3.476156 1.124425 15 7 0 -2.774286 -0.135992 -0.001190 16 7 0 -4.175902 -2.017400 -0.519749 17 6 0 1.277919 2.095176 0.540270 18 6 0 -2.002715 1.005656 -0.452651 19 6 0 -0.007487 2.077530 -0.258166 20 6 0 -2.390177 2.367580 0.173595 21 6 0 -1.044495 3.153940 0.180390 22 6 0 -3.494014 -0.927357 -0.985769 23 6 0 -4.098792 -2.372746 0.749071 24 6 0 -2.671429 -0.555945 1.293506 25 6 0 -3.320435 -1.663172 1.730527 26 1 0 3.560966 -0.417354 2.530432 27 1 0 4.306938 -2.317250 -2.225680 28 1 0 1.079537 -1.929154 -1.746726 29 1 0 -4.178601 2.507546 -0.547740 30 1 0 -0.309531 4.791397 -0.561257 31 1 0 -5.327833 -3.966425 0.421599 32 1 0 -4.791141 -3.815872 2.072653 33 1 0 1.712215 3.102259 0.540254 34 1 0 1.088621 1.779639 1.571482 35 1 0 -2.128809 1.055160 -1.538532 36 1 0 0.210305 2.243605 -1.323855 37 1 0 -2.702297 2.203003 1.216956 38 1 0 -0.834212 3.492337 1.206532 39 1 0 -2.024568 0.033150 1.935266 40 1 0 -3.231815 -2.001740 2.756388 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2401906 0.1209316 0.0924651 413 basis functions, 808 primitive gaussians, 413 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2840.7088842222 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -2026.53878969 A.U. after 12 cycles Convg = 0.6007D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001719208 RMS 0.000444397 Step number 8 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.13D+00 RLast= 3.15D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00270 0.00360 0.00579 0.01021 0.01343 Eigenvalues --- 0.01353 0.01933 0.02411 0.02523 0.02585 Eigenvalues --- 0.02612 0.02650 0.02875 0.02904 0.03075 Eigenvalues --- 0.03235 0.03236 0.03755 0.04049 0.04250 Eigenvalues --- 0.04959 0.05200 0.05263 0.05338 0.05375 Eigenvalues --- 0.05414 0.05436 0.05448 0.05525 0.05714 Eigenvalues --- 0.05761 0.05868 0.05958 0.06136 0.07706 Eigenvalues --- 0.08337 0.08602 0.10233 0.11541 0.13320 Eigenvalues --- 0.13705 0.13794 0.13998 0.14697 0.14711 Eigenvalues --- 0.14917 0.15573 0.15987 0.15995 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16016 0.16219 Eigenvalues --- 0.16362 0.16813 0.17345 0.19480 0.20036 Eigenvalues --- 0.21282 0.21509 0.21921 0.21987 0.22244 Eigenvalues --- 0.22447 0.23867 0.24403 0.24783 0.24900 Eigenvalues --- 0.25003 0.25048 0.25524 0.25986 0.27067 Eigenvalues --- 0.27633 0.28084 0.33701 0.34014 0.34208 Eigenvalues --- 0.34274 0.34375 0.34693 0.37894 0.38370 Eigenvalues --- 0.40138 0.41442 0.41600 0.43771 0.48698 Eigenvalues --- 0.49207 0.50001 0.51152 0.51393 0.52259 Eigenvalues --- 0.55095 0.56571 0.60912 0.61085 0.62307 Eigenvalues --- 0.63798 0.67659 0.72914 0.77081 0.77247 Eigenvalues --- 0.80321 0.91924 0.93899 0.94378 0.96197 Eigenvalues --- 0.98351 0.99955 0.99983 1.019861000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.452 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 2.26792 -0.68957 -0.36228 -0.34443 0.15768 DIIS coeff's: -0.02931 Cosine: 0.627 > 0.500 Length: 1.981 GDIIS step was calculated using 6 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.15007635 RMS(Int)= 0.01020714 Iteration 2 RMS(Cart)= 0.02061811 RMS(Int)= 0.00027072 Iteration 3 RMS(Cart)= 0.00041303 RMS(Int)= 0.00020558 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00020558 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.08370 -0.00083 0.00230 0.00006 0.00236 3.08606 R2 3.01248 -0.00047 -0.00005 0.00019 0.00014 3.01262 R3 3.05280 -0.00097 0.00433 -0.00016 0.00417 3.05697 R4 2.78147 -0.00049 0.00010 -0.00087 -0.00077 2.78071 R5 3.08578 -0.00086 0.00336 -0.00002 0.00334 3.08912 R6 3.04119 -0.00172 0.00281 -0.00183 0.00097 3.04217 R7 3.04407 -0.00096 0.00361 -0.00048 0.00313 3.04719 R8 2.77903 -0.00056 -0.00099 -0.00065 -0.00164 2.77739 R9 2.71901 0.00034 0.00156 0.00173 0.00329 2.72230 R10 1.83822 -0.00101 -0.00338 -0.00136 -0.00474 1.83348 R11 1.83989 -0.00106 -0.00285 -0.00157 -0.00442 1.83547 R12 1.83972 -0.00122 -0.00347 -0.00201 -0.00548 1.83424 R13 2.65586 -0.00016 0.00087 -0.00105 -0.00018 2.65568 R14 1.83444 0.00007 0.00104 0.00011 0.00115 1.83559 R15 2.66589 0.00015 0.00204 0.00115 0.00319 2.66908 R16 1.83210 -0.00004 0.00039 -0.00059 -0.00020 1.83189 R17 2.69260 0.00026 0.00058 0.00054 0.00118 2.69378 R18 2.69389 0.00048 0.00141 0.00163 0.00297 2.69686 R19 2.30732 0.00039 0.00004 0.00104 0.00107 2.30840 R20 2.56379 -0.00063 -0.00408 -0.00075 -0.00483 2.55896 R21 1.90866 -0.00050 -0.00440 -0.00045 -0.00485 1.90381 R22 1.90342 -0.00043 -0.00404 -0.00024 -0.00428 1.89914 R23 2.74010 -0.00004 0.00005 0.00011 0.00017 2.74027 R24 2.74737 -0.00131 -0.00152 -0.00361 -0.00501 2.74236 R25 2.57944 -0.00065 -0.00246 -0.00215 -0.00457 2.57488 R26 2.58440 -0.00092 -0.00664 -0.00251 -0.00908 2.57531 R27 2.49424 0.00022 0.00022 0.00148 0.00166 2.49590 R28 2.85972 0.00016 -0.00312 -0.00002 -0.00314 2.85658 R29 2.07253 0.00017 -0.00053 0.00057 0.00005 2.07258 R30 2.06905 -0.00034 0.00011 -0.00106 -0.00095 2.06810 R31 2.92581 0.00012 -0.00078 0.00028 -0.00037 2.92544 R32 2.06792 -0.00009 0.00163 -0.00066 0.00097 2.06890 R33 2.94359 0.00038 -0.00078 0.00310 0.00219 2.94579 R34 2.07931 -0.00034 -0.00005 -0.00136 -0.00141 2.07790 R35 2.94535 -0.00022 -0.00429 -0.00341 -0.00768 2.93767 R36 2.08137 0.00020 0.00048 0.00151 0.00199 2.08336 R37 2.08016 -0.00007 -0.00111 -0.00043 -0.00153 2.07862 R38 2.72054 -0.00070 -0.00478 -0.00162 -0.00651 2.71403 R39 2.56206 0.00011 0.00178 0.00074 0.00245 2.56450 R40 2.05043 -0.00063 -0.00484 -0.00111 -0.00595 2.04448 R41 2.04830 -0.00050 -0.00511 -0.00068 -0.00579 2.04251 A1 1.76636 0.00020 0.00815 -0.00156 0.00651 1.77287 A2 1.83681 -0.00018 0.00541 -0.00212 0.00318 1.83999 A3 1.93951 -0.00013 -0.00163 -0.00160 -0.00321 1.93630 A4 1.76230 0.00034 0.00216 0.00082 0.00289 1.76520 A5 2.07930 -0.00004 -0.00577 0.00391 -0.00184 2.07746 A6 2.04428 -0.00014 -0.00516 -0.00008 -0.00523 2.03905 A7 1.74938 -0.00040 0.00107 -0.00458 -0.00355 1.74584 A8 1.74268 0.00035 0.00560 -0.00171 0.00388 1.74656 A9 2.04152 0.00021 0.00402 0.00351 0.00755 2.04908 A10 1.85645 0.00008 0.00033 0.00128 0.00159 1.85805 A11 1.97643 0.00015 0.00057 0.00200 0.00256 1.97899 A12 2.05786 -0.00037 -0.00977 -0.00136 -0.01111 2.04674 A13 2.30182 -0.00143 -0.02151 -0.01081 -0.03232 2.26950 A14 2.15183 -0.00090 -0.02403 -0.00746 -0.03149 2.12034 A15 1.97161 -0.00010 -0.00325 -0.00146 -0.00471 1.96690 A16 1.96523 0.00009 0.00211 0.00046 0.00257 1.96780 A17 1.95713 -0.00083 -0.00335 -0.00737 -0.01072 1.94640 A18 1.87635 0.00013 -0.00162 0.00196 0.00034 1.87670 A19 1.88346 0.00007 -0.00301 0.00173 -0.00127 1.88218 A20 1.84634 0.00012 0.00421 0.00703 0.01080 1.85714 A21 2.06371 0.00002 0.00211 0.00013 0.00208 2.06578 A22 2.13377 -0.00002 -0.00195 0.00009 -0.00203 2.13173 A23 2.08571 -0.00000 -0.00005 -0.00022 -0.00044 2.08527 A24 2.07275 -0.00011 0.00618 0.00135 0.00663 2.07938 A25 2.09146 -0.00018 -0.00148 -0.00061 -0.00301 2.08846 A26 2.10853 0.00034 -0.00010 0.00465 0.00384 2.11237 A27 2.10950 0.00006 0.00276 0.00126 0.00400 2.11350 A28 1.88138 0.00057 0.01066 0.00330 0.01395 1.89533 A29 1.90575 -0.00031 -0.00052 -0.00445 -0.00488 1.90087 A30 1.91597 -0.00007 -0.00022 0.00174 0.00144 1.91741 A31 1.92523 0.00023 -0.01205 0.00302 -0.00898 1.91625 A32 1.92486 -0.00053 0.00219 -0.00413 -0.00202 1.92284 A33 1.91039 0.00011 0.00005 0.00054 0.00056 1.91095 A34 1.89722 0.00029 -0.00069 -0.00380 -0.00453 1.89269 A35 1.82594 -0.00013 -0.00241 0.00272 0.00015 1.82609 A36 1.95592 0.00014 0.00070 0.00840 0.00915 1.96508 A37 2.01915 -0.00025 -0.00545 -0.00879 -0.01414 2.00500 A38 1.85799 -0.00008 0.00916 -0.00094 0.00817 1.86616 A39 1.91000 0.00004 -0.00160 0.00295 0.00132 1.91132 A40 1.89855 0.00054 0.00219 0.00058 0.00288 1.90142 A41 1.85667 -0.00020 0.00225 0.00561 0.00740 1.86407 A42 1.92071 -0.00018 0.00084 -0.00199 -0.00111 1.91960 A43 1.99202 -0.00019 -0.01655 -0.00378 -0.02011 1.97191 A44 1.91890 -0.00024 0.00752 0.00100 0.00842 1.92733 A45 1.87565 0.00027 0.00394 -0.00137 0.00262 1.87827 A46 1.98539 -0.00012 0.00218 0.00129 0.00352 1.98890 A47 1.94117 -0.00009 0.00072 -0.00166 -0.00090 1.94027 A48 1.93701 0.00017 -0.00072 0.00538 0.00459 1.94160 A49 1.80236 0.00023 0.00300 0.00257 0.00533 1.80769 A50 1.89931 -0.00017 -0.00745 -0.00841 -0.01578 1.88354 A51 1.89223 -0.00001 0.00245 0.00037 0.00291 1.89514 A52 1.97109 -0.00015 -0.00303 -0.00283 -0.00570 1.96539 A53 1.93301 -0.00000 0.00530 -0.00196 0.00347 1.93647 A54 1.93040 0.00005 -0.00412 0.00168 -0.00253 1.92786 A55 1.79765 0.00008 0.00038 0.00132 0.00127 1.79892 A56 1.92593 -0.00003 0.00100 0.00106 0.00215 1.92808 A57 1.90086 0.00006 0.00102 0.00075 0.00192 1.90277 A58 2.07112 -0.00035 0.00090 -0.00374 -0.00407 2.06705 A59 2.17359 0.00030 0.00023 0.00419 0.00324 2.17683 A60 2.03747 0.00012 0.00166 -0.00064 0.00004 2.03751 A61 2.04319 -0.00003 0.00048 -0.00064 -0.00008 2.04311 A62 2.08172 0.00019 0.00197 0.00082 0.00289 2.08461 A63 2.15825 -0.00016 -0.00242 -0.00017 -0.00279 2.15546 A64 2.11873 -0.00015 -0.00029 -0.00131 -0.00168 2.11706 A65 2.02516 -0.00009 0.00365 -0.00313 0.00055 2.02571 A66 2.13900 0.00024 -0.00344 0.00438 0.00097 2.13997 A67 2.02816 -0.00011 0.00144 -0.00015 0.00102 2.02918 A68 2.13586 0.00013 -0.00087 0.00132 0.00054 2.13640 A69 2.11885 -0.00003 -0.00057 -0.00123 -0.00170 2.11715 D1 -0.96119 -0.00078 -0.02525 -0.02009 -0.04540 -1.00659 D2 0.86755 -0.00040 -0.01894 -0.02031 -0.03920 0.82835 D3 3.09686 -0.00078 -0.02266 -0.02292 -0.04558 3.05128 D4 2.78344 -0.00005 -0.00623 0.00158 -0.00458 2.77886 D5 0.89598 -0.00001 -0.01445 0.00401 -0.01051 0.88547 D6 -1.36909 -0.00009 -0.00528 0.00058 -0.00470 -1.37379 D7 1.09187 0.00023 0.01429 0.01735 0.03159 1.12346 D8 2.92360 0.00050 0.02501 0.01538 0.04044 2.96403 D9 -1.07252 0.00063 0.01557 0.02120 0.03677 -1.03574 D10 3.13051 0.00054 0.02350 0.02261 0.04612 -3.10655 D11 1.23192 0.00047 0.02156 0.02281 0.04436 1.27628 D12 -1.00933 0.00055 0.02716 0.02371 0.05086 -0.95847 D13 -0.90549 0.00007 0.00564 0.00696 0.01258 -0.89291 D14 0.90166 0.00033 0.01203 0.00386 0.01592 0.91758 D15 -3.09389 0.00001 -0.00022 0.00465 0.00442 -3.08947 D16 -2.91022 0.00116 0.05555 0.05207 0.10766 -2.80256 D17 1.56094 0.00145 0.05248 0.05725 0.10972 1.67066 D18 -0.67979 0.00147 0.05915 0.05439 0.11352 -0.56627 D19 -2.88021 0.00032 0.00915 0.02048 0.02958 -2.85062 D20 1.31128 -0.00011 0.01757 0.01745 0.03504 1.34632 D21 -0.78308 -0.00001 0.01798 0.01848 0.03649 -0.74659 D22 1.07268 -0.00043 -0.03784 -0.05267 -0.09042 0.98226 D23 3.09892 -0.00028 -0.03215 -0.04970 -0.08196 3.01697 D24 -1.07609 -0.00024 -0.02906 -0.04669 -0.07573 -1.15182 D25 -1.29358 -0.00022 -0.04798 -0.04506 -0.09323 -1.38681 D26 2.98371 -0.00023 -0.04999 -0.04372 -0.09352 2.89019 D27 0.87455 -0.00034 -0.05206 -0.04448 -0.09654 0.77801 D28 -2.90725 0.00034 0.01535 0.03088 0.04634 -2.86092 D29 -0.74056 0.00012 0.00711 0.01997 0.02726 -0.71330 D30 1.32723 0.00017 0.00416 0.02948 0.03371 1.36094 D31 2.80708 -0.00018 -0.03279 -0.03300 -0.06585 2.74124 D32 0.65383 -0.00015 -0.01541 -0.03216 -0.04773 0.60610 D33 -1.37289 -0.00026 -0.02171 -0.03263 -0.05436 -1.42725 D34 0.00157 0.00022 0.00888 0.00684 0.01566 0.01723 D35 -3.13280 0.00008 0.00722 0.00554 0.01282 -3.11998 D36 -3.13948 0.00002 -0.00674 -0.00854 -0.01534 3.12837 D37 0.00934 -0.00012 -0.00840 -0.00984 -0.01818 -0.00883 D38 -2.10430 -0.00093 -0.11642 -0.11597 -0.23245 -2.33675 D39 2.13176 -0.00082 -0.10951 -0.11120 -0.22074 1.91102 D40 0.00581 -0.00065 -0.11075 -0.10860 -0.21935 -0.21355 D41 0.88380 -0.00051 -0.08479 -0.07619 -0.16098 0.72282 D42 -1.16332 -0.00039 -0.07789 -0.07142 -0.14927 -1.31259 D43 2.99391 -0.00022 -0.07913 -0.06882 -0.14788 2.84603 D44 -0.07860 0.00087 -0.00415 -0.00303 -0.00731 -0.08590 D45 3.10889 -0.00069 0.00654 0.00115 0.00807 3.11695 D46 -3.06515 0.00049 -0.03589 -0.04273 -0.07917 3.13887 D47 0.12234 -0.00107 -0.02520 -0.03855 -0.06380 0.05854 D48 -3.07697 0.00011 -0.01395 -0.01369 -0.02755 -3.10452 D49 0.03923 0.00001 -0.01793 -0.01590 -0.03363 0.00560 D50 -0.09207 0.00050 0.01901 0.02661 0.04553 -0.04654 D51 3.02414 0.00040 0.01504 0.02441 0.03945 3.06359 D52 3.11176 -0.00068 0.02771 0.03014 0.05715 -3.11427 D53 -0.07872 0.00096 0.01502 0.02546 0.04048 -0.03823 D54 -3.12751 -0.00043 -0.00047 -0.00211 -0.00275 -3.13026 D55 0.00651 -0.00028 0.00125 -0.00074 0.00024 0.00675 D56 1.20554 -0.00022 0.04294 -0.01488 0.02823 1.23377 D57 -3.00765 -0.00021 0.03672 -0.00976 0.02690 -2.98075 D58 -0.89879 -0.00018 0.03600 -0.01341 0.02258 -0.87620 D59 -2.99831 -0.00012 0.04194 -0.01655 0.02549 -2.97282 D60 -0.92832 -0.00012 0.03572 -0.01143 0.02416 -0.90415 D61 1.18054 -0.00008 0.03500 -0.01508 0.01985 1.20039 D62 -0.88597 -0.00017 0.03555 -0.01660 0.01907 -0.86690 D63 1.18402 -0.00017 0.02933 -0.01148 0.01775 1.20177 D64 -2.99030 -0.00014 0.02861 -0.01513 0.01343 -2.97687 D65 2.62896 -0.00006 0.00926 0.00111 0.01031 2.63927 D66 0.52288 -0.00003 0.00529 0.00076 0.00600 0.52888 D67 -1.48500 -0.00006 0.00414 0.00262 0.00676 -1.47825 D68 -1.56768 0.00007 0.00361 -0.00676 -0.00315 -1.57083 D69 2.60943 0.00010 -0.00036 -0.00711 -0.00747 2.60197 D70 0.60155 0.00007 -0.00151 -0.00525 -0.00671 0.59484 D71 0.53024 -0.00018 0.01053 -0.01179 -0.00123 0.52902 D72 -1.57583 -0.00015 0.00656 -0.01214 -0.00554 -1.58137 D73 2.69947 -0.00017 0.00542 -0.01028 -0.00478 2.69468 D74 -2.38204 0.00015 0.01371 0.03404 0.04779 -2.33425 D75 -0.29622 0.00013 0.01876 0.03108 0.04984 -0.24639 D76 1.73057 0.00022 0.02058 0.03311 0.05367 1.78424 D77 1.80749 -0.00027 0.01943 0.03171 0.05118 1.85867 D78 -2.38988 -0.00029 0.02447 0.02876 0.05322 -2.33666 D79 -0.36308 -0.00020 0.02630 0.03079 0.05705 -0.30603 D80 -0.32526 -0.00003 0.01777 0.03391 0.05165 -0.27361 D81 1.76055 -0.00005 0.02281 0.03095 0.05369 1.81425 D82 -2.49583 0.00004 0.02464 0.03298 0.05752 -2.43831 D83 -0.15721 -0.00012 -0.01988 -0.02433 -0.04423 -0.20143 D84 -2.26919 0.00001 -0.01915 -0.02080 -0.03996 -2.30915 D85 1.96937 -0.00002 -0.02095 -0.02300 -0.04390 1.92547 D86 1.97872 -0.00018 -0.01510 -0.02209 -0.03723 1.94149 D87 -0.13327 -0.00005 -0.01437 -0.01856 -0.03296 -0.16623 D88 -2.17789 -0.00008 -0.01617 -0.02076 -0.03690 -2.21479 D89 -2.29151 -0.00027 -0.02107 -0.03024 -0.05135 -2.34286 D90 1.87969 -0.00014 -0.02033 -0.02671 -0.04708 1.83261 D91 -0.16493 -0.00017 -0.02213 -0.02891 -0.05102 -0.21595 D92 -3.12112 -0.00020 -0.00640 -0.01105 -0.01752 -3.13864 D93 0.04725 0.00002 -0.00404 -0.00839 -0.01240 0.03485 D94 0.02820 -0.00035 -0.00815 -0.01244 -0.02056 0.00764 D95 -3.08661 -0.00013 -0.00579 -0.00977 -0.01545 -3.10206 D96 0.01689 0.00019 -0.00242 -0.00151 -0.00376 0.01313 D97 3.13198 -0.00002 -0.00475 -0.00410 -0.00877 3.12321 D98 -3.09764 0.00030 0.00164 0.00096 0.00274 -3.09491 D99 0.01745 0.00009 -0.00069 -0.00164 -0.00228 0.01517 Item Value Threshold Converged? Maximum Force 0.001719 0.002500 YES RMS Force 0.000444 0.001667 YES Maximum Displacement 1.059717 0.010000 NO RMS Displacement 0.162237 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.961991 0.000000 3 O 1.633070 1.634690 0.000000 4 O 1.594208 3.307890 2.500689 0.000000 5 O 1.617677 3.325800 2.586307 2.480878 0.000000 6 O 4.102746 1.609845 2.486040 4.624183 4.678411 7 O 3.425673 1.612506 2.488818 2.988043 4.035628 8 O 7.392859 8.164573 8.195744 5.931771 7.329181 9 O 6.003482 7.461818 7.020294 4.552429 6.350981 10 O 4.234429 4.618604 4.774675 2.897084 4.161088 11 O 1.471487 4.145925 2.559293 2.642626 2.632647 12 O 3.562395 1.469733 2.654033 3.989703 3.208657 13 O 7.993189 7.366401 8.102753 6.639058 7.892291 14 N 9.300355 8.201537 9.284621 8.539374 8.455510 15 N 6.365759 6.117623 6.706506 5.176804 5.953780 16 N 8.380470 7.462161 8.421155 7.314980 7.869552 17 C 2.648729 4.546218 3.859517 1.440578 2.937870 18 C 5.652627 5.861258 6.158053 4.264228 5.526407 19 C 3.901802 5.057031 4.759720 2.397721 4.163233 20 C 6.133558 6.964131 6.971572 4.749183 5.958112 21 C 5.194808 6.572499 6.235863 3.800877 5.264041 22 C 7.564065 6.911611 7.702860 6.344026 7.239380 23 C 8.208159 7.315985 8.285769 7.333823 7.462013 24 C 6.156158 5.942784 6.546816 5.236314 5.415082 25 C 7.144379 6.577187 7.382595 6.386150 6.248094 26 H 2.183885 3.528098 2.819139 3.360655 0.970234 27 H 4.194700 2.178111 2.595810 4.641263 5.071864 28 H 4.218725 2.165784 3.351033 3.659121 4.575926 29 H 7.975878 8.467159 8.668710 6.535470 7.814370 30 H 5.804832 7.587849 6.940853 4.467401 6.262813 31 H 10.071257 8.827090 9.978134 9.248147 9.312827 32 H 9.452210 8.377426 9.451738 8.834983 8.465342 33 H 3.034275 5.358992 4.415386 2.074202 3.528412 34 H 2.801697 4.690147 4.095093 2.084254 2.456760 35 H 6.139296 6.128674 6.486620 4.657364 6.245974 36 H 4.173780 5.131083 4.826079 2.582618 4.786951 37 H 6.339874 7.240009 7.261019 5.131507 5.886446 38 H 5.168918 6.896884 6.414369 4.000812 5.044113 39 H 5.365170 5.554732 5.942699 4.551002 4.515116 40 H 7.280654 6.750777 7.538077 6.734289 6.184813 6 7 8 9 10 6 O 0.000000 7 O 2.581217 0.000000 8 O 9.588085 7.079568 0.000000 9 O 8.799649 6.457240 2.580691 0.000000 10 O 6.105950 3.725403 3.577793 3.514537 0.000000 11 O 4.949528 4.663599 8.300064 6.557933 5.454113 12 O 2.574906 2.632874 8.284531 7.920516 4.737942 13 O 8.537940 6.119664 3.652721 5.440362 3.927335 14 N 9.366079 7.721342 6.840413 8.724392 6.100906 15 N 7.535298 5.214568 3.290285 4.731696 2.332954 16 N 8.672209 6.589917 5.000870 6.919135 4.610798 17 C 5.976239 4.119364 4.863797 3.451686 2.392145 18 C 7.289891 4.813712 2.477530 3.363481 1.425487 19 C 6.481369 4.185736 3.540056 2.473407 1.427115 20 C 8.451781 6.028492 1.405323 2.445770 2.354375 21 C 8.028064 5.717347 2.443237 1.412416 2.398521 22 C 8.174989 5.866834 3.846811 5.641877 3.551312 23 C 8.578618 6.711818 5.583212 7.384955 4.787893 24 C 7.427062 5.384598 4.197410 5.456087 2.731551 25 C 7.968984 6.163547 5.289336 6.778277 4.027764 26 H 4.686220 4.555338 8.253365 7.308442 5.064902 27 H 0.971286 2.733988 9.711608 8.734882 6.337945 28 H 3.058741 0.970636 6.907920 6.642693 3.655239 29 H 9.879912 7.362920 0.971353 3.533161 3.924372 30 H 8.885440 6.690769 3.508134 0.969396 4.049416 31 H 9.908757 8.246876 7.258822 9.257739 6.745825 32 H 9.540813 8.083717 7.485728 9.281089 6.560723 33 H 6.680731 4.966871 5.173335 3.284742 3.337443 34 H 6.213663 4.528994 5.058396 4.024682 2.572106 35 H 7.420251 4.857227 2.568635 3.441052 2.104674 36 H 6.388092 4.026831 3.821434 2.468698 2.078067 37 H 8.794446 6.501022 2.076822 3.250782 2.790247 38 H 8.401144 6.268385 3.099082 2.071444 3.012641 39 H 7.116800 5.171734 4.306953 5.121237 2.409820 40 H 8.133389 6.589775 6.132058 7.483568 4.685804 11 12 13 14 15 11 O 0.000000 12 O 4.840789 0.000000 13 O 9.268265 7.337395 0.000000 14 N 10.725524 7.345578 4.571753 0.000000 15 N 7.672887 5.851152 2.299186 4.057386 0.000000 16 N 9.775599 6.986230 2.290392 2.281559 2.396436 17 C 3.451597 4.942271 6.241534 8.228244 4.628391 18 C 6.832931 5.904371 2.747500 5.506562 1.450087 19 C 4.831570 5.447557 4.883147 7.461487 3.552097 20 C 7.108389 7.010723 3.716783 6.351700 2.527462 21 C 5.949995 6.833927 4.947884 7.649866 3.713524 22 C 8.902285 6.664603 1.221551 3.550129 1.451192 23 C 9.617566 6.602098 3.474042 1.354142 2.703316 24 C 7.490003 5.380609 3.536507 3.611700 1.362566 25 C 8.517693 5.781274 4.036352 2.410008 2.370538 26 H 2.895154 3.228842 8.697655 8.899052 6.729171 27 H 4.858740 3.410911 8.783245 10.023838 7.915897 28 H 5.537645 2.740627 5.487214 6.938816 4.724627 29 H 8.983457 8.483643 3.064111 6.173549 3.008174 30 H 6.149286 8.124738 6.364726 9.534108 5.538328 31 H 11.509562 8.037971 4.644260 1.007452 4.616856 32 H 10.861997 7.377034 5.483950 1.004983 4.674957 33 H 3.364888 5.865572 7.025702 9.219001 5.519995 34 H 3.675604 4.766010 6.427910 7.812227 4.517760 35 H 7.287162 6.352578 2.246288 5.897184 2.055627 36 H 5.003384 5.774625 4.931109 8.028508 4.075235 37 H 7.327794 7.079242 4.199206 5.980891 2.604157 38 H 5.796802 7.044550 5.806297 7.997077 4.292909 39 H 6.639975 4.993762 4.375748 4.538393 2.079070 40 H 8.625165 5.764678 5.116832 2.694504 3.355149 16 17 18 19 20 16 N 0.000000 17 C 6.954231 0.000000 18 C 3.720618 3.591623 0.000000 19 C 5.894481 1.511637 2.284263 0.000000 20 C 4.694250 3.661178 1.548076 2.437759 0.000000 21 C 6.042224 2.560296 2.437770 1.558845 1.554547 22 C 1.362798 5.925679 2.501620 4.729045 3.556951 23 C 1.320772 6.966720 4.152562 6.132937 5.036274 24 C 2.768088 4.691158 2.432042 3.994594 3.198305 25 C 2.429191 5.950431 3.689151 5.334471 4.447331 26 H 8.512863 3.895411 6.413611 5.131653 6.870023 27 H 9.149690 6.053959 7.517787 6.545000 8.638643 28 H 5.829647 4.585324 4.543801 4.403141 5.909017 29 H 4.319470 5.546118 2.610876 4.194058 1.934074 30 H 7.794872 3.370540 4.159155 2.786847 3.268910 31 H 2.450826 8.969666 6.040646 8.102374 6.922025 32 H 3.210537 8.532346 6.109969 7.915177 6.889926 33 H 7.889648 1.096761 4.365319 2.147262 4.129229 34 H 6.798082 1.094393 3.740751 2.150257 3.734142 35 H 3.846046 4.159218 1.094813 2.716245 2.174226 36 H 6.273583 2.157402 2.719907 1.099575 3.031230 37 H 4.655304 3.962725 2.159204 3.052797 1.102464 38 H 6.624182 2.585248 3.225958 2.199828 2.177408 39 H 3.847407 3.915323 2.571723 3.495722 3.078717 40 H 3.403836 6.324298 4.560404 5.936937 5.199487 21 22 23 24 25 21 C 0.000000 22 C 4.858733 0.000000 23 C 6.318723 2.336840 0.000000 24 C 4.216189 2.449719 2.372598 0.000000 25 C 5.553539 2.817430 1.436202 1.357078 0.000000 26 H 6.212853 7.986167 8.004441 6.076389 6.769336 27 H 8.102493 8.541481 9.168181 7.941831 8.588736 28 H 5.851338 5.206713 5.982574 4.926925 5.579418 29 H 3.275395 3.269771 4.980681 3.973221 4.888396 30 H 1.942583 6.528940 8.194000 6.148690 7.488888 31 H 8.276151 3.812500 2.035863 4.405899 3.318426 32 H 8.122096 4.395660 2.071624 3.962990 2.625301 33 H 2.738857 6.804044 7.941830 5.638749 6.921905 34 H 2.879142 5.917071 6.613888 4.274497 5.447614 35 H 2.928007 2.497286 4.575327 3.292449 4.410410 36 H 2.162546 5.021191 6.693499 4.752879 6.066262 37 H 2.173564 3.755988 4.737363 2.828303 3.972851 38 H 1.099960 5.559218 6.714447 4.492386 5.777272 39 H 3.763704 3.404116 3.386485 1.081894 2.143523 40 H 6.180416 3.897428 2.212415 2.129350 1.080851 26 27 28 29 30 26 H 0.000000 27 H 5.155892 0.000000 28 H 5.092374 3.353019 0.000000 29 H 8.710715 10.059233 7.066237 0.000000 30 H 7.195773 8.764933 7.005144 4.471699 0.000000 31 H 9.775203 10.537226 7.408200 6.514334 10.109333 32 H 8.817132 10.264366 7.338159 6.868799 10.043792 33 H 4.413712 6.649853 5.523902 5.974369 2.900547 34 H 3.373275 6.443398 4.907099 5.660974 4.001980 35 H 7.145984 7.549722 4.539433 2.640791 4.289629 36 H 5.741923 6.305182 4.291112 4.488291 2.746824 37 H 6.732456 9.079875 6.359853 2.353341 3.940480 38 H 5.941580 8.523016 6.468593 3.903230 2.223319 39 H 5.185456 7.626497 4.893614 4.309171 5.683853 40 H 6.576301 8.832629 6.057220 5.786458 8.120582 31 32 33 34 35 31 H 0.000000 32 H 1.738212 0.000000 33 H 9.957416 9.527288 0.000000 34 H 8.630830 8.005242 1.789273 0.000000 35 H 6.276619 6.619614 4.854107 4.533206 0.000000 36 H 8.577329 8.567632 2.548582 3.061208 2.708580 37 H 6.644373 6.398215 4.458676 3.722455 3.032046 38 H 8.706279 8.356458 2.575136 2.589742 3.906833 39 H 5.396519 4.737298 4.841746 3.340263 3.598014 40 H 3.696497 2.485510 7.287038 5.667240 5.371390 36 37 38 39 40 36 H 0.000000 37 H 3.871533 0.000000 38 H 2.998220 2.275498 0.000000 39 H 4.411120 2.589633 3.839807 0.000000 40 H 6.757929 4.579941 6.243206 2.501801 0.000000 Framework group C1[X(C9H15N3O11P2)] Deg. of freedom 114 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.495682 0.683975 0.672792 2 15 0 3.068857 -1.929257 -0.654697 3 8 0 3.923458 -0.597385 -0.244837 4 8 0 2.207859 1.216349 -0.101541 5 8 0 2.822909 0.055222 2.002801 6 8 0 4.179008 -2.722881 -1.508704 7 8 0 2.043326 -1.288941 -1.721681 8 8 0 -3.444755 2.987508 -0.412770 9 8 0 -1.181895 4.203426 -0.659700 10 8 0 -0.652682 0.763235 -0.172892 11 8 0 4.635874 1.592709 0.871376 12 8 0 2.493356 -2.726415 0.437756 13 8 0 -3.985447 -0.269329 -1.975792 14 7 0 -4.775045 -3.546688 1.112310 15 7 0 -2.768232 -0.209183 -0.026171 16 7 0 -4.390319 -1.923058 -0.443749 17 6 0 1.229957 2.050348 0.549165 18 6 0 -2.031319 0.953872 -0.481162 19 6 0 -0.035002 2.045417 -0.278422 20 6 0 -2.409294 2.280343 0.221795 21 6 0 -1.083583 3.092050 0.206381 22 6 0 -3.747614 -0.815104 -0.909137 23 6 0 -4.095631 -2.437208 0.736610 24 6 0 -2.464659 -0.771393 1.177304 25 6 0 -3.103646 -1.885212 1.616350 26 1 0 3.450923 -0.462290 2.531132 27 1 0 4.586086 -2.173194 -2.198290 28 1 0 1.266098 -1.855406 -1.852707 29 1 0 -4.210053 2.392536 -0.474858 30 1 0 -0.439367 4.796276 -0.467582 31 1 0 -5.453743 -3.931082 0.474681 32 1 0 -4.604100 -4.006964 1.989187 33 1 0 1.623886 3.071515 0.619322 34 1 0 1.025001 1.668220 1.553987 35 1 0 -2.212971 1.045461 -1.556908 36 1 0 0.194059 2.266735 -1.330855 37 1 0 -2.666971 2.048198 1.268283 38 1 0 -0.853125 3.421661 1.230177 39 1 0 -1.670730 -0.295632 1.737504 40 1 0 -2.851244 -2.340957 2.563361 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2463737 0.1170448 0.0906226 413 basis functions, 808 primitive gaussians, 413 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2837.1012426347 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -2026.54044947 A.U. after 14 cycles Convg = 0.9183D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003843899 RMS 0.000880781 Step number 9 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.47D+00 RLast= 6.43D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00011 0.00310 0.00433 0.00999 0.01342 Eigenvalues --- 0.01402 0.01896 0.02382 0.02555 0.02585 Eigenvalues --- 0.02609 0.02650 0.02874 0.02904 0.03107 Eigenvalues --- 0.03236 0.03245 0.03751 0.04252 0.04343 Eigenvalues --- 0.05005 0.05204 0.05257 0.05335 0.05375 Eigenvalues --- 0.05428 0.05448 0.05450 0.05525 0.05763 Eigenvalues --- 0.05840 0.05941 0.06005 0.06184 0.07307 Eigenvalues --- 0.08007 0.08473 0.10299 0.11599 0.13403 Eigenvalues --- 0.13763 0.13839 0.13981 0.14670 0.14773 Eigenvalues --- 0.14907 0.15562 0.15992 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16026 0.16151 Eigenvalues --- 0.16362 0.17273 0.17355 0.19396 0.19988 Eigenvalues --- 0.21349 0.21533 0.21930 0.22175 0.22225 Eigenvalues --- 0.22493 0.24358 0.24528 0.24904 0.25003 Eigenvalues --- 0.25026 0.25492 0.25583 0.27068 0.27588 Eigenvalues --- 0.28044 0.33687 0.33999 0.34146 0.34245 Eigenvalues --- 0.34343 0.34652 0.34905 0.38278 0.38358 Eigenvalues --- 0.41326 0.41596 0.43528 0.46680 0.48732 Eigenvalues --- 0.49651 0.51133 0.51391 0.52246 0.53409 Eigenvalues --- 0.55170 0.57265 0.61081 0.61443 0.62725 Eigenvalues --- 0.67493 0.68013 0.74093 0.77088 0.77254 Eigenvalues --- 0.88381 0.92378 0.93918 0.95326 0.98345 Eigenvalues --- 0.99455 0.99955 1.00643 1.415621000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.530 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.27192 -0.27192 Cosine: 0.991 > 0.970 Length: 1.062 GDIIS step was calculated using 2 of the last 9 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.340 Iteration 1 RMS(Cart)= 0.17981285 RMS(Int)= 0.02491604 Iteration 2 RMS(Cart)= 0.07631307 RMS(Int)= 0.00288234 Iteration 3 RMS(Cart)= 0.00498625 RMS(Int)= 0.00030150 Iteration 4 RMS(Cart)= 0.00002060 RMS(Int)= 0.00030137 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030137 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.08606 -0.00014 0.00022 0.00312 0.00334 3.08940 R2 3.01262 0.00090 0.00001 0.00026 0.00027 3.01289 R3 3.05697 -0.00233 0.00039 0.00512 0.00550 3.06247 R4 2.78071 0.00019 -0.00007 -0.00115 -0.00122 2.77948 R5 3.08912 -0.00064 0.00031 0.00442 0.00473 3.09385 R6 3.04217 -0.00275 0.00009 0.00029 0.00038 3.04254 R7 3.04719 -0.00152 0.00029 0.00379 0.00408 3.05128 R8 2.77739 0.00062 -0.00015 -0.00217 -0.00232 2.77508 R9 2.72230 0.00111 0.00030 0.00499 0.00530 2.72760 R10 1.83348 0.00146 -0.00044 -0.00647 -0.00691 1.82657 R11 1.83547 0.00120 -0.00041 -0.00612 -0.00653 1.82894 R12 1.83424 0.00148 -0.00051 -0.00752 -0.00802 1.82621 R13 2.65568 -0.00101 -0.00002 -0.00110 -0.00111 2.65456 R14 1.83559 0.00005 0.00011 0.00177 0.00188 1.83747 R15 2.66908 -0.00058 0.00030 0.00431 0.00460 2.67368 R16 1.83189 -0.00020 -0.00002 -0.00045 -0.00047 1.83143 R17 2.69378 -0.00070 0.00011 0.00039 0.00057 2.69435 R18 2.69686 0.00081 0.00027 0.00424 0.00433 2.70119 R19 2.30840 0.00287 0.00010 0.00267 0.00277 2.31117 R20 2.55896 0.00198 -0.00045 -0.00634 -0.00678 2.55218 R21 1.90381 0.00181 -0.00045 -0.00631 -0.00676 1.89705 R22 1.89914 0.00170 -0.00040 -0.00554 -0.00593 1.89321 R23 2.74027 0.00253 0.00002 0.00276 0.00277 2.74304 R24 2.74236 -0.00190 -0.00046 -0.00870 -0.00922 2.73314 R25 2.57488 0.00055 -0.00042 -0.00624 -0.00660 2.56828 R26 2.57531 0.00137 -0.00084 -0.01285 -0.01381 2.56150 R27 2.49590 0.00070 0.00015 0.00271 0.00280 2.49869 R28 2.85658 0.00110 -0.00029 -0.00320 -0.00349 2.85309 R29 2.07258 0.00009 0.00000 -0.00017 -0.00016 2.07242 R30 2.06810 -0.00033 -0.00009 -0.00127 -0.00136 2.06674 R31 2.92544 -0.00027 -0.00003 -0.00052 -0.00030 2.92514 R32 2.06890 -0.00021 0.00009 0.00136 0.00145 2.07035 R33 2.94579 0.00057 0.00020 0.00336 0.00334 2.94913 R34 2.07790 -0.00041 -0.00013 -0.00214 -0.00227 2.07562 R35 2.93767 0.00072 -0.00071 -0.00993 -0.01057 2.92710 R36 2.08336 0.00000 0.00018 0.00278 0.00297 2.08632 R37 2.07862 0.00004 -0.00014 -0.00227 -0.00241 2.07622 R38 2.71403 0.00101 -0.00060 -0.00908 -0.00963 2.70440 R39 2.56450 0.00043 0.00023 0.00397 0.00432 2.56882 R40 2.04448 0.00111 -0.00055 -0.00822 -0.00877 2.03572 R41 2.04251 0.00167 -0.00054 -0.00757 -0.00810 2.03441 A1 1.77287 -0.00106 0.00060 0.00709 0.00767 1.78053 A2 1.83999 -0.00035 0.00029 0.00442 0.00469 1.84468 A3 1.93630 0.00034 -0.00030 -0.00401 -0.00431 1.93199 A4 1.76520 0.00011 0.00027 0.00383 0.00407 1.76926 A5 2.07746 0.00043 -0.00017 -0.00154 -0.00170 2.07575 A6 2.03905 0.00027 -0.00048 -0.00702 -0.00751 2.03154 A7 1.74584 -0.00039 -0.00033 -0.00534 -0.00567 1.74017 A8 1.74656 0.00032 0.00036 0.00589 0.00626 1.75281 A9 2.04908 -0.00021 0.00070 0.01074 0.01146 2.06053 A10 1.85805 -0.00023 0.00015 0.00196 0.00211 1.86015 A11 1.97899 0.00020 0.00024 0.00366 0.00388 1.98287 A12 2.04674 0.00022 -0.00103 -0.01566 -0.01669 2.03005 A13 2.26950 0.00165 -0.00299 -0.04500 -0.04799 2.22151 A14 2.12034 0.00384 -0.00291 -0.04038 -0.04329 2.07705 A15 1.96690 0.00019 -0.00044 -0.00652 -0.00695 1.95994 A16 1.96780 0.00012 0.00024 0.00366 0.00390 1.97170 A17 1.94640 -0.00047 -0.00099 -0.01490 -0.01589 1.93051 A18 1.87670 0.00034 0.00003 0.00099 0.00102 1.87771 A19 1.88218 0.00045 -0.00012 -0.00100 -0.00112 1.88106 A20 1.85714 0.00080 0.00100 0.01543 0.01550 1.87264 A21 2.06578 -0.00017 0.00019 0.00258 0.00242 2.06820 A22 2.13173 0.00017 -0.00019 -0.00294 -0.00348 2.12825 A23 2.08527 -0.00000 -0.00004 -0.00084 -0.00123 2.08404 A24 2.07938 -0.00384 0.00061 0.00295 0.00172 2.08110 A25 2.08846 0.00339 -0.00028 0.00045 -0.00166 2.08679 A26 2.11237 0.00050 0.00036 0.00453 0.00243 2.11480 A27 2.11350 -0.00096 0.00037 0.00419 0.00364 2.11714 A28 1.89533 -0.00127 0.00129 0.01770 0.01898 1.91432 A29 1.90087 0.00031 -0.00045 -0.00638 -0.00675 1.89412 A30 1.91741 0.00030 0.00013 0.00163 0.00171 1.91912 A31 1.91625 0.00108 -0.00083 -0.01136 -0.01218 1.90407 A32 1.92284 -0.00021 -0.00019 -0.00247 -0.00274 1.92009 A33 1.91095 -0.00021 0.00005 0.00090 0.00090 1.91186 A34 1.89269 0.00037 -0.00042 -0.00493 -0.00538 1.88732 A35 1.82609 0.00005 0.00001 0.00265 0.00229 1.82838 A36 1.96508 0.00002 0.00085 0.01157 0.01248 1.97756 A37 2.00500 0.00048 -0.00131 -0.01862 -0.01977 1.98524 A38 1.86616 -0.00047 0.00076 0.01078 0.01146 1.87762 A39 1.91132 -0.00042 0.00012 -0.00147 -0.00139 1.90993 A40 1.90142 0.00024 0.00027 0.00379 0.00429 1.90571 A41 1.86407 -0.00055 0.00068 0.00933 0.00928 1.87335 A42 1.91960 -0.00016 -0.00010 -0.00269 -0.00269 1.91692 A43 1.97191 0.00145 -0.00186 -0.02608 -0.02752 1.94439 A44 1.92733 -0.00096 0.00078 0.01190 0.01250 1.93983 A45 1.87827 -0.00004 0.00024 0.00376 0.00409 1.88236 A46 1.98890 -0.00056 0.00033 0.00318 0.00358 1.99249 A47 1.94027 0.00023 -0.00008 -0.00089 -0.00091 1.93936 A48 1.94160 0.00029 0.00042 0.00755 0.00787 1.94947 A49 1.80769 0.00024 0.00049 0.00882 0.00897 1.81667 A50 1.88354 -0.00007 -0.00146 -0.02312 -0.02448 1.85906 A51 1.89514 -0.00013 0.00027 0.00397 0.00438 1.89951 A52 1.96539 -0.00043 -0.00053 -0.00870 -0.00897 1.95641 A53 1.93647 0.00017 0.00032 0.00526 0.00577 1.94224 A54 1.92786 0.00011 -0.00023 -0.00310 -0.00350 1.92436 A55 1.79892 -0.00002 0.00012 0.00103 0.00045 1.79937 A56 1.92808 0.00017 0.00020 0.00331 0.00365 1.93172 A57 1.90277 -0.00000 0.00018 0.00292 0.00332 1.90609 A58 2.06705 -0.00163 -0.00038 -0.00764 -0.00775 2.05931 A59 2.17683 0.00096 0.00030 0.00550 0.00605 2.18288 A60 2.03751 0.00080 0.00000 0.00134 0.00070 2.03820 A61 2.04311 -0.00027 -0.00001 -0.00046 -0.00025 2.04286 A62 2.08461 0.00020 0.00027 0.00457 0.00505 2.08966 A63 2.15546 0.00006 -0.00026 -0.00409 -0.00479 2.15067 A64 2.11706 -0.00039 -0.00016 -0.00312 -0.00353 2.11352 A65 2.02571 -0.00024 0.00005 0.00054 0.00070 2.02641 A66 2.13997 0.00062 0.00009 0.00226 0.00245 2.14241 A67 2.02918 0.00006 0.00009 0.00182 0.00166 2.03084 A68 2.13640 0.00010 0.00005 0.00076 0.00091 2.13732 A69 2.11715 -0.00017 -0.00016 -0.00284 -0.00289 2.11427 D1 -1.00659 -0.00047 -0.00420 -0.06670 -0.07091 -1.07750 D2 0.82835 -0.00081 -0.00362 -0.05889 -0.06250 0.76585 D3 3.05128 -0.00050 -0.00421 -0.06716 -0.07137 2.97991 D4 2.77886 -0.00021 -0.00042 -0.00662 -0.00702 2.77184 D5 0.88547 0.00043 -0.00097 -0.01432 -0.01531 0.87016 D6 -1.37379 -0.00035 -0.00043 -0.00713 -0.00757 -1.38136 D7 1.12346 0.00090 0.00292 0.04894 0.05185 1.17531 D8 2.96403 -0.00030 0.00374 0.05909 0.06284 3.02688 D9 -1.03574 0.00056 0.00340 0.05538 0.05878 -0.97697 D10 -3.10655 0.00024 0.00426 0.06829 0.07254 -3.03401 D11 1.27628 0.00050 0.00410 0.06610 0.07023 1.34651 D12 -0.95847 0.00009 0.00470 0.07485 0.07954 -0.87892 D13 -0.89291 -0.00008 0.00116 0.01845 0.01962 -0.87329 D14 0.91758 0.00006 0.00147 0.02341 0.02489 0.94247 D15 -3.08947 0.00032 0.00041 0.00702 0.00742 -3.08205 D16 -2.80256 0.00101 0.00996 0.16162 0.17160 -2.63096 D17 1.67066 0.00137 0.01015 0.16481 0.17497 1.84563 D18 -0.56627 0.00113 0.01050 0.17028 0.18073 -0.38554 D19 -2.85062 0.00039 0.00274 0.04296 0.04565 -2.80497 D20 1.34632 -0.00036 0.00324 0.05002 0.05327 1.39959 D21 -0.74659 -0.00047 0.00337 0.05186 0.05527 -0.69132 D22 0.98226 -0.00093 -0.00836 -0.14618 -0.15441 0.82784 D23 3.01697 -0.00084 -0.00758 -0.13345 -0.14120 2.87577 D24 -1.15182 -0.00064 -0.00700 -0.12381 -0.13078 -1.28259 D25 -1.38681 -0.00022 -0.00862 -0.13236 -0.14130 -1.52810 D26 2.89019 -0.00004 -0.00865 -0.13163 -0.13997 2.75021 D27 0.77801 -0.00023 -0.00893 -0.13673 -0.14565 0.63235 D28 -2.86092 -0.00032 0.00429 0.06780 0.07225 -2.78866 D29 -0.71330 0.00046 0.00252 0.04474 0.04752 -0.66578 D30 1.36094 0.00000 0.00312 0.05071 0.05396 1.41490 D31 2.74124 0.00100 -0.00609 -0.08771 -0.09390 2.64734 D32 0.60610 -0.00056 -0.00441 -0.06408 -0.06876 0.53734 D33 -1.42725 -0.00013 -0.00503 -0.07233 -0.07740 -1.50465 D34 0.01723 0.00021 0.00145 0.02334 0.02477 0.04199 D35 -3.11998 -0.00003 0.00119 0.01819 0.01938 -3.10060 D36 3.12837 0.00006 -0.00142 -0.02257 -0.02399 3.10439 D37 -0.00883 -0.00018 -0.00168 -0.02772 -0.02938 -0.03821 D38 -2.33675 -0.00108 -0.02150 -0.34830 -0.36977 -2.70653 D39 1.91102 -0.00169 -0.02041 -0.33697 -0.35735 1.55367 D40 -0.21355 -0.00112 -0.02028 -0.33100 -0.35116 -0.56471 D41 0.72282 -0.00052 -0.01489 -0.23925 -0.25423 0.46859 D42 -1.31259 -0.00113 -0.01380 -0.22793 -0.24181 -1.55440 D43 2.84603 -0.00056 -0.01367 -0.22195 -0.23562 2.61040 D44 -0.08590 0.00122 -0.00068 -0.00840 -0.00894 -0.09484 D45 3.11695 -0.00105 0.00075 0.00505 0.00593 3.12289 D46 3.13887 0.00052 -0.00732 -0.11879 -0.12619 3.01268 D47 0.05854 -0.00175 -0.00590 -0.10533 -0.11132 -0.05278 D48 -3.10452 0.00051 -0.00255 -0.03726 -0.03975 3.13892 D49 0.00560 0.00026 -0.00311 -0.04806 -0.05107 -0.04547 D50 -0.04654 0.00087 0.00421 0.07381 0.07804 0.03151 D51 3.06359 0.00063 0.00365 0.06302 0.06672 3.13031 D52 -3.11427 -0.00081 0.00528 0.08316 0.08852 -3.02575 D53 -0.03823 0.00151 0.00374 0.06824 0.07192 0.03369 D54 -3.13026 -0.00065 -0.00025 -0.00665 -0.00684 -3.13710 D55 0.00675 -0.00040 0.00002 -0.00126 -0.00122 0.00554 D56 1.23377 -0.00100 0.00261 0.01409 0.01699 1.25076 D57 -2.98075 -0.00062 0.00249 0.01209 0.01442 -2.96633 D58 -0.87620 -0.00036 0.00209 0.00758 0.00963 -0.86658 D59 -2.97282 -0.00075 0.00236 0.01030 0.01288 -2.95994 D60 -0.90415 -0.00037 0.00223 0.00830 0.01031 -0.89385 D61 1.20039 -0.00011 0.00184 0.00379 0.00552 1.20591 D62 -0.86690 -0.00045 0.00176 0.00256 0.00460 -0.86231 D63 1.20177 -0.00007 0.00164 0.00057 0.00202 1.20379 D64 -2.97687 0.00019 0.00124 -0.00395 -0.00277 -2.97964 D65 2.63927 -0.00029 0.00095 0.00177 0.00266 2.64193 D66 0.52888 -0.00042 0.00055 -0.00473 -0.00423 0.52465 D67 -1.47825 -0.00036 0.00062 -0.00372 -0.00308 -1.48133 D68 -1.57083 0.00046 -0.00029 -0.01281 -0.01312 -1.58395 D69 2.60197 0.00033 -0.00069 -0.01931 -0.02001 2.58195 D70 0.59484 0.00040 -0.00062 -0.01830 -0.01886 0.57597 D71 0.52902 -0.00013 -0.00011 -0.01263 -0.01269 0.51632 D72 -1.58137 -0.00026 -0.00051 -0.01913 -0.01958 -1.60096 D73 2.69468 -0.00019 -0.00044 -0.01812 -0.01843 2.67625 D74 -2.33425 0.00051 0.00442 0.05639 0.06087 -2.27338 D75 -0.24639 0.00048 0.00461 0.05891 0.06351 -0.18288 D76 1.78424 0.00055 0.00496 0.06431 0.06923 1.85347 D77 1.85867 -0.00029 0.00473 0.06094 0.06573 1.92439 D78 -2.33666 -0.00031 0.00492 0.06346 0.06837 -2.26829 D79 -0.30603 -0.00025 0.00528 0.06886 0.07409 -0.23194 D80 -0.27361 0.00002 0.00478 0.06003 0.06474 -0.20887 D81 1.81425 -0.00001 0.00497 0.06256 0.06738 1.88163 D82 -2.43831 0.00006 0.00532 0.06795 0.07310 -2.36521 D83 -0.20143 0.00006 -0.00409 -0.04775 -0.05187 -0.25330 D84 -2.30915 0.00050 -0.00370 -0.04069 -0.04439 -2.35354 D85 1.92547 0.00031 -0.00406 -0.04629 -0.05028 1.87519 D86 1.94149 -0.00034 -0.00344 -0.03897 -0.04247 1.89901 D87 -0.16623 0.00009 -0.00305 -0.03191 -0.03500 -0.20123 D88 -2.21479 -0.00010 -0.00341 -0.03752 -0.04089 -2.25568 D89 -2.34286 -0.00037 -0.00475 -0.05932 -0.06414 -2.40700 D90 1.83261 0.00006 -0.00435 -0.05227 -0.05667 1.77594 D91 -0.21595 -0.00012 -0.00472 -0.05787 -0.06255 -0.27851 D92 -3.13864 -0.00033 -0.00162 -0.02826 -0.02986 3.11469 D93 0.03485 0.00003 -0.00115 -0.01909 -0.02018 0.01467 D94 0.00764 -0.00058 -0.00190 -0.03377 -0.03561 -0.02797 D95 -3.10206 -0.00023 -0.00143 -0.02459 -0.02593 -3.12799 D96 0.01313 0.00028 -0.00035 -0.00478 -0.00504 0.00809 D97 3.12321 -0.00007 -0.00081 -0.01377 -0.01451 3.10870 D98 -3.09491 0.00055 0.00025 0.00677 0.00710 -3.08781 D99 0.01517 0.00021 -0.00021 -0.00222 -0.00237 0.01280 Item Value Threshold Converged? Maximum Force 0.003844 0.002500 NO RMS Force 0.000881 0.001667 YES Maximum Displacement 1.258492 0.010000 NO RMS Displacement 0.241746 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.931850 0.000000 3 O 1.634838 1.637194 0.000000 4 O 1.594353 3.310238 2.509986 0.000000 5 O 1.620589 3.254959 2.594641 2.487396 0.000000 6 O 4.088879 1.610044 2.482195 4.645883 4.610643 7 O 3.438019 1.614667 2.498915 3.033237 4.009019 8 O 7.352034 8.230968 8.244918 5.957989 7.174582 9 O 5.999428 7.494793 7.054278 4.566588 6.293824 10 O 4.228939 4.657322 4.821962 2.931730 4.090272 11 O 1.470840 4.126446 2.556481 2.640879 2.628550 12 O 3.497352 1.468507 2.664356 3.952769 3.082161 13 O 8.280559 8.036690 8.656184 6.970869 7.944352 14 N 9.209697 8.294904 9.332829 8.553308 8.208782 15 N 6.303502 6.173478 6.745022 5.193086 5.762907 16 N 8.462829 7.829979 8.703911 7.468783 7.761692 17 C 2.618605 4.527345 3.854318 1.443382 2.891980 18 C 5.641893 5.939075 6.229191 4.309820 5.409297 19 C 3.890073 5.082019 4.789714 2.414694 4.102185 20 C 6.058616 6.983276 6.976848 4.744700 5.788482 21 C 5.146531 6.585353 6.241602 3.798513 5.162221 22 C 7.702858 7.333694 8.042484 6.545791 7.186295 23 C 8.128760 7.413488 8.341206 7.353918 7.227828 24 C 5.874380 5.665534 6.298496 5.065293 5.038514 25 C 6.876592 6.340238 7.164182 6.245564 5.868284 26 H 2.179261 3.485478 2.845135 3.364209 0.966577 27 H 4.200590 2.178337 2.583672 4.683756 5.028402 28 H 4.125807 2.153973 3.319630 3.583031 4.408653 29 H 7.901631 8.487374 8.677127 6.523382 7.631864 30 H 5.881959 7.696120 7.052285 4.558907 6.288332 31 H 10.072483 9.083609 10.161896 9.336646 9.135010 32 H 9.252025 8.277407 9.340005 8.760814 8.135615 33 H 3.018330 5.345986 4.412206 2.071686 3.509187 34 H 2.738502 4.636987 4.063365 2.087360 2.373056 35 H 6.219250 6.300664 6.654641 4.774942 6.201747 36 H 4.200910 5.198003 4.892794 2.610732 4.759848 37 H 6.177370 7.174342 7.179543 5.066533 5.627682 38 H 5.076666 6.877092 6.375819 3.968646 4.930917 39 H 4.880004 4.948615 5.414300 4.190130 3.979354 40 H 6.869200 6.271514 7.117120 6.482360 5.685471 6 7 8 9 10 6 O 0.000000 7 O 2.585141 0.000000 8 O 9.717935 7.273065 0.000000 9 O 8.885642 6.568849 2.589971 0.000000 10 O 6.171836 3.837382 3.581399 3.498001 0.000000 11 O 4.953974 4.694914 8.247178 6.561736 5.448159 12 O 2.577335 2.620272 8.221444 7.860238 4.692710 13 O 9.371405 6.965786 3.138422 5.226286 4.074325 14 N 9.502450 7.941135 6.773949 8.678958 6.111480 15 N 7.634963 5.393324 3.283717 4.715519 2.329861 16 N 9.139391 7.096242 4.792497 6.815174 4.676304 17 C 5.980554 4.170806 4.835401 3.458370 2.396114 18 C 7.415066 4.997215 2.479780 3.349368 1.425787 19 C 6.543131 4.286279 3.555094 2.469483 1.429407 20 C 8.515568 6.169269 1.404733 2.447849 2.356555 21 C 8.079297 5.827722 2.437286 1.414853 2.409998 22 C 8.700628 6.439233 3.582883 5.525409 3.646837 23 C 8.720872 6.940112 5.522820 7.343960 4.801291 24 C 7.155573 5.228465 4.324147 5.496720 2.638013 25 C 7.727378 6.061789 5.370585 6.800787 3.972701 26 H 4.633888 4.549469 8.076697 7.234601 5.001447 27 H 0.967832 2.750047 9.910215 8.875275 6.442134 28 H 3.128188 0.966389 6.982833 6.625738 3.615907 29 H 9.958472 7.497778 0.972348 3.509820 3.878393 30 H 9.048686 6.874581 3.471013 0.969148 4.091408 31 H 10.247331 8.624153 7.120786 9.179375 6.781254 32 H 9.440728 8.114362 7.490047 9.267779 6.538045 33 H 6.695446 5.021300 5.126286 3.285728 3.334144 34 H 6.168706 4.558668 4.980693 4.027332 2.571776 35 H 7.661241 5.126688 2.567861 3.428397 2.114048 36 H 6.508529 4.154427 3.887470 2.456111 2.077231 37 H 8.758550 6.574463 2.082987 3.275010 2.776891 38 H 8.402111 6.352429 3.073813 2.070117 3.055997 39 H 6.503114 4.685506 4.552388 5.229338 2.214684 40 H 7.609380 6.265083 6.274363 7.536105 4.593212 11 12 13 14 15 11 O 0.000000 12 O 4.777585 0.000000 13 O 9.521831 7.807624 0.000000 14 N 10.593314 7.325059 4.566746 0.000000 15 N 7.597395 5.785206 2.290827 4.049573 0.000000 16 N 9.821105 7.208632 2.288705 2.279565 2.386598 17 C 3.416640 4.858267 6.317711 8.152826 4.579161 18 C 6.819492 5.867654 2.737907 5.500829 1.451554 19 C 4.822547 5.390925 4.974731 7.450789 3.549704 20 C 7.015740 6.917523 3.370692 6.293590 2.512487 21 C 5.887376 6.756110 4.751213 7.602347 3.701761 22 C 9.009425 6.927357 1.223017 3.542232 1.446315 23 C 9.502930 6.579024 3.472908 1.350553 2.699300 24 C 7.204715 4.999837 3.525343 3.609525 1.359075 25 C 8.229265 5.432871 4.027013 2.406026 2.367127 26 H 2.862388 3.144253 8.760239 8.632071 6.533814 27 H 4.889618 3.410817 9.704013 10.209131 8.069943 28 H 5.478045 2.671064 6.304737 7.115835 4.799432 29 H 8.902265 8.382095 2.328180 6.111356 2.971697 30 H 6.230642 8.137933 6.184403 9.488719 5.537748 31 H 11.467611 8.171052 4.641561 1.003878 4.605602 32 H 10.620881 7.174696 5.475184 1.001843 4.664648 33 H 3.341617 5.788786 7.035779 9.120301 5.460915 34 H 3.591707 4.645825 6.371540 7.662267 4.413751 35 H 7.380469 6.394231 2.401316 5.907862 2.065900 36 H 5.048828 5.759290 5.196438 8.083678 4.123101 37 H 7.132713 6.903293 3.734521 5.865084 2.551690 38 H 5.660274 6.951838 5.536354 7.943654 4.291456 39 H 6.185430 4.301404 4.360263 4.532805 2.072676 40 H 8.195902 5.170878 5.103473 2.691688 3.346775 16 17 18 19 20 16 N 0.000000 17 C 6.944700 0.000000 18 C 3.712775 3.581102 0.000000 19 C 5.925361 1.509790 2.299526 0.000000 20 C 4.534825 3.611168 1.547917 2.435211 0.000000 21 C 5.941682 2.536697 2.441821 1.560615 1.548955 22 C 1.355490 5.950159 2.499940 4.784532 3.357782 23 C 1.322252 6.898111 4.150713 6.126290 4.981170 24 C 2.761583 4.546883 2.429163 3.927619 3.299612 25 C 2.422813 5.815244 3.688088 5.281865 4.502453 26 H 8.404201 3.835654 6.295846 5.067357 6.682106 27 H 9.676832 6.092323 7.697457 6.649171 8.759152 28 H 6.302811 4.492056 4.600912 4.359988 5.921928 29 H 4.053625 5.490764 2.553671 4.166377 1.934959 30 H 7.702761 3.449976 4.175862 2.847517 3.250198 31 H 2.449072 8.925113 6.031351 8.110949 6.815048 32 H 3.204691 8.419999 6.101907 7.879707 6.883156 33 H 7.839818 1.096675 4.345432 2.136697 4.060921 34 H 6.689559 1.093673 3.692171 2.146115 3.646164 35 H 3.893511 4.205080 1.095580 2.768771 2.173634 36 H 6.409142 2.163847 2.772986 1.098373 3.064117 37 H 4.396199 3.862077 2.141637 3.025303 1.104034 38 H 6.489061 2.543262 3.245411 2.203097 2.174015 39 H 3.836408 3.694430 2.566809 3.374083 3.301835 40 H 3.395485 6.141451 4.554552 5.853800 5.302789 21 22 23 24 25 21 C 0.000000 22 C 4.748297 0.000000 23 C 6.275732 2.334126 0.000000 24 C 4.262102 2.444095 2.371366 0.000000 25 C 5.574350 2.810922 1.431104 1.359362 0.000000 26 H 6.092367 7.935842 7.754671 5.684668 6.360866 27 H 8.201791 9.133584 9.361324 7.718933 8.396757 28 H 5.826516 5.732559 6.154367 4.647703 5.380046 29 H 3.259386 2.900647 4.917151 4.115805 4.994916 30 H 1.943798 6.434665 8.156480 6.193931 7.511984 31 H 8.199170 3.803443 2.031155 4.399756 3.310795 32 H 8.104873 4.384576 2.063803 3.959293 2.620108 33 H 2.691291 6.784382 7.851946 5.513071 6.792402 34 H 2.848862 5.839673 6.471668 4.106537 5.274053 35 H 2.942714 2.579000 4.592132 3.261067 4.393604 36 H 2.166307 5.192935 6.752084 4.692254 6.033462 37 H 2.173084 3.454103 4.622375 2.962754 4.031266 38 H 1.098686 5.410240 6.666690 4.589787 5.834872 39 H 3.892672 3.395038 3.380694 1.077255 2.143078 40 H 6.230926 3.887125 2.204725 2.126117 1.076564 26 27 28 29 30 26 H 0.000000 27 H 5.120054 0.000000 28 H 4.963727 3.450141 0.000000 29 H 8.511020 10.202796 7.088043 0.000000 30 H 7.198458 8.982887 7.056375 4.419372 0.000000 31 H 9.586810 10.928222 7.760703 6.362094 10.033121 32 H 8.453100 10.210747 7.315449 6.895752 10.027860 33 H 4.368278 6.700307 5.443474 5.908507 2.973199 34 H 3.268935 6.430657 4.783754 5.569851 4.064982 35 H 7.107220 7.855852 4.693122 2.527848 4.325714 36 H 5.718572 6.472429 4.293229 4.492442 2.810963 37 H 6.443576 9.098147 6.305773 2.410167 3.923641 38 H 5.796795 8.561530 6.421234 3.906840 2.180013 39 H 4.638904 7.059775 4.264346 4.569269 5.797851 40 H 6.026610 8.360701 5.630638 5.967959 8.171115 31 32 33 34 35 31 H 0.000000 32 H 1.731791 0.000000 33 H 9.879092 9.403645 0.000000 34 H 8.496436 7.837291 1.789185 0.000000 35 H 6.297674 6.609915 4.893859 4.532246 0.000000 36 H 8.673042 8.574003 2.548497 3.063181 2.817832 37 H 6.459253 6.363236 4.341544 3.574696 3.016399 38 H 8.606022 8.354769 2.479601 2.563050 3.928037 39 H 5.386268 4.731245 4.682444 3.145636 3.532064 40 H 3.689734 2.483985 7.124295 5.468824 5.333897 36 37 38 39 40 36 H 0.000000 37 H 3.877212 0.000000 38 H 2.984244 2.285259 0.000000 39 H 4.246867 2.938914 4.080053 0.000000 40 H 6.668368 4.723222 6.356741 2.498927 0.000000 Framework group C1[X(C9H15N3O11P2)] Deg. of freedom 114 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.422156 0.735899 0.752232 2 15 0 3.238041 -1.796583 -0.713504 3 8 0 4.014435 -0.446295 -0.209183 4 8 0 2.205362 1.291096 -0.115600 5 8 0 2.639392 -0.024469 1.950326 6 8 0 4.453604 -2.547319 -1.455829 7 8 0 2.300769 -1.178605 -1.874010 8 8 0 -3.542687 2.849585 -0.284925 9 8 0 -1.323943 4.148721 -0.596965 10 8 0 -0.661552 0.723157 -0.346445 11 8 0 4.490796 1.663110 1.154299 12 8 0 2.564462 -2.623779 0.295728 13 8 0 -4.531638 0.115116 -1.465751 14 7 0 -4.642609 -3.702133 1.038539 15 7 0 -2.728995 -0.327608 -0.123230 16 7 0 -4.578712 -1.829523 -0.259792 17 6 0 1.147352 2.016468 0.546065 18 6 0 -2.060943 0.881565 -0.568893 19 6 0 -0.083541 2.030357 -0.328106 20 6 0 -2.448690 2.142501 0.240885 21 6 0 -1.165030 3.009261 0.226555 22 6 0 -4.009957 -0.678882 -0.695565 23 6 0 -4.003545 -2.570057 0.672486 24 6 0 -2.161166 -1.087648 0.849906 25 6 0 -2.761148 -2.224167 1.292864 26 1 0 3.239968 -0.514634 2.527662 27 1 0 4.924066 -1.977523 -2.080887 28 1 0 1.487650 -1.692957 -1.964500 29 1 0 -4.243539 2.204250 -0.479373 30 1 0 -0.681373 4.814340 -0.308342 31 1 0 -5.494460 -3.945375 0.566361 32 1 0 -4.257613 -4.333077 1.714836 33 1 0 1.482062 3.047746 0.710779 34 1 0 0.918347 1.548215 1.507532 35 1 0 -2.317932 1.032194 -1.623199 36 1 0 0.161137 2.343988 -1.351919 37 1 0 -2.639486 1.805221 1.274679 38 1 0 -0.922653 3.313357 1.254120 39 1 0 -1.201289 -0.756933 1.210104 40 1 0 -2.297606 -2.842657 2.042258 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2560608 0.1149929 0.0892087 413 basis functions, 808 primitive gaussians, 413 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2843.6238505892 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -2026.54440374 A.U. after 14 cycles Convg = 0.9750D-08 -V/T = 2.0071 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.014354343 RMS 0.002585825 Step number 10 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.38D+00 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- -0.00796 0.00271 0.00394 0.00940 0.01212 Eigenvalues --- 0.01376 0.01620 0.02136 0.02354 0.02579 Eigenvalues --- 0.02607 0.02651 0.02797 0.02872 0.02912 Eigenvalues --- 0.03237 0.03256 0.03623 0.04060 0.04378 Eigenvalues --- 0.04972 0.05056 0.05207 0.05313 0.05347 Eigenvalues --- 0.05364 0.05447 0.05464 0.05525 0.05763 Eigenvalues --- 0.05841 0.05877 0.06061 0.06107 0.06894 Eigenvalues --- 0.07739 0.08304 0.09650 0.11519 0.11680 Eigenvalues --- 0.13822 0.13864 0.14028 0.14604 0.14743 Eigenvalues --- 0.14769 0.14895 0.15651 0.15984 0.15995 Eigenvalues --- 0.15998 0.16000 0.16001 0.16017 0.16100 Eigenvalues --- 0.16302 0.17171 0.17274 0.18949 0.19510 Eigenvalues --- 0.21307 0.21352 0.21620 0.21989 0.22173 Eigenvalues --- 0.22502 0.22747 0.24386 0.24794 0.24955 Eigenvalues --- 0.25004 0.25415 0.25482 0.27101 0.27516 Eigenvalues --- 0.27839 0.30187 0.33719 0.33991 0.34220 Eigenvalues --- 0.34276 0.34341 0.34691 0.38076 0.38363 Eigenvalues --- 0.41297 0.41462 0.42630 0.44915 0.48709 Eigenvalues --- 0.49559 0.50152 0.51134 0.51957 0.52267 Eigenvalues --- 0.55158 0.56265 0.60989 0.61083 0.62516 Eigenvalues --- 0.66794 0.67629 0.73805 0.77085 0.77249 Eigenvalues --- 0.87777 0.92274 0.93785 0.94564 0.98321 Eigenvalues --- 0.98656 0.99921 1.00244 1.118861000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.007963 Eigenvector: 1 R1 -0.00216 R2 0.00137 R3 -0.00261 R4 0.00109 R5 -0.00589 R6 0.00134 R7 -0.00165 R8 0.00083 R9 -0.00631 R10 0.00592 R11 0.00557 R12 0.00586 R13 0.01609 R14 -0.02717 R15 -0.00398 R16 0.00124 R17 0.02171 R18 -0.00928 R19 -0.02141 R20 0.00694 R21 0.00589 R22 0.00535 R23 -0.01352 R24 0.03110 R25 -0.00005 R26 0.02772 R27 -0.00588 R28 0.00886 R29 0.00030 R30 0.00319 R31 0.01885 R32 -0.00870 R33 -0.00662 R34 0.00207 R35 -0.00556 R36 -0.00101 R37 0.00272 R38 0.01107 R39 -0.00772 R40 0.01007 R41 0.00697 A1 0.00398 A2 -0.00793 A3 -0.00073 A4 0.00125 A5 -0.00252 A6 0.00515 A7 0.00073 A8 -0.00920 A9 -0.00872 A10 0.00701 A11 -0.00364 A12 0.01284 A13 0.00646 A14 0.01934 A15 0.00289 A16 -0.00494 A17 -0.00110 A18 0.07927 A19 0.00170 A20 -0.00733 A21 -0.00460 A22 0.00510 A23 0.00091 A24 0.10070 A25 -0.10594 A26 0.00678 A27 0.00868 A28 -0.00962 A29 0.00348 A30 -0.00586 A31 -0.00870 A32 0.02079 A33 -0.00039 A34 -0.06183 A35 -0.04129 A36 0.04297 A37 0.04427 A38 -0.02022 A39 0.03796 A40 0.02469 A41 -0.00807 A42 -0.00215 A43 0.00577 A44 -0.01788 A45 -0.00249 A46 0.04922 A47 -0.05160 A48 -0.00106 A49 0.00758 A50 -0.00750 A51 0.00443 A52 0.00941 A53 -0.01985 A54 -0.00005 A55 -0.00761 A56 0.00510 A57 0.01275 A58 0.03081 A59 -0.00591 A60 -0.02350 A61 0.00140 A62 -0.00925 A63 0.00787 A64 0.01065 A65 -0.02452 A66 0.01309 A67 -0.00785 A68 0.00317 A69 0.00438 D1 0.01962 D2 0.01999 D3 0.02052 D4 -0.03319 D5 -0.02628 D6 -0.03252 D7 -0.04389 D8 -0.04146 D9 -0.04017 D10 -0.04004 D11 -0.04531 D12 -0.04895 D13 -0.01627 D14 -0.02413 D15 -0.00420 D16 -0.12792 D17 -0.12731 D18 -0.13818 D19 -0.14478 D20 -0.13072 D21 -0.12889 D22 0.13540 D23 0.14157 D24 0.11004 D25 0.07111 D26 0.08722 D27 0.08441 D28 -0.07059 D29 -0.07299 D30 -0.02995 D31 0.09990 D32 0.08361 D33 0.09227 D34 -0.01836 D35 -0.00189 D36 0.00253 D37 0.01900 D38 0.32822 D39 0.39374 D40 0.33172 D41 0.27606 D42 0.34159 D43 0.27956 D44 0.02688 D45 0.00822 D46 0.07771 D47 0.05905 D48 0.01756 D49 -0.00204 D50 -0.03741 D51 -0.05702 D52 -0.05853 D53 -0.03670 D54 0.01122 D55 -0.00587 D56 -0.02797 D57 -0.01879 D58 -0.03020 D59 -0.03463 D60 -0.02544 D61 -0.03686 D62 -0.02779 D63 -0.01860 D64 -0.03002 D65 0.01040 D66 0.04104 D67 0.03582 D68 -0.06750 D69 -0.03687 D70 -0.04208 D71 -0.03670 D72 -0.00606 D73 -0.01128 D74 -0.02323 D75 -0.04670 D76 -0.03372 D77 -0.05166 D78 -0.07513 D79 -0.06215 D80 -0.03138 D81 -0.05486 D82 -0.04188 D83 -0.04150 D84 -0.03829 D85 -0.04591 D86 -0.00595 D87 -0.00274 D88 -0.01035 D89 -0.00899 D90 -0.00578 D91 -0.01339 D92 0.01054 D93 0.01869 D94 0.02808 D95 0.03623 D96 -0.00507 D97 -0.01313 D98 0.01680 D99 0.00874 Cosine: 0.970 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.35404 -0.35404 Cosine: 0.970 > 0.500 Length: 1.358 GDIIS step was calculated using 2 of the last 10 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.484 Iteration 1 RMS(Cart)= 0.25411041 RMS(Int)= 0.02461784 Iteration 2 RMS(Cart)= 0.09475467 RMS(Int)= 0.00286567 Iteration 3 RMS(Cart)= 0.00513252 RMS(Int)= 0.00069178 Iteration 4 RMS(Cart)= 0.00001311 RMS(Int)= 0.00069176 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069176 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.08940 0.00114 0.00057 -0.00085 -0.00028 3.08912 R2 3.01289 0.00281 0.00005 -0.00340 -0.00335 3.00954 R3 3.06247 -0.00413 0.00094 -0.00198 -0.00104 3.06143 R4 2.77948 0.00124 -0.00021 -0.00103 -0.00124 2.77824 R5 3.09385 0.00051 0.00081 0.00346 0.00427 3.09812 R6 3.04254 -0.00396 0.00006 -0.00473 -0.00467 3.03787 R7 3.05128 -0.00219 0.00070 -0.00235 -0.00165 3.04963 R8 2.77508 0.00260 -0.00040 0.00018 -0.00022 2.77486 R9 2.72760 0.00249 0.00091 0.00508 0.00599 2.73358 R10 1.82657 0.00513 -0.00118 -0.00499 -0.00617 1.82039 R11 1.82894 0.00459 -0.00112 -0.00481 -0.00593 1.82301 R12 1.82621 0.00567 -0.00137 -0.00435 -0.00572 1.82049 R13 2.65456 -0.00349 -0.00019 -0.02260 -0.02279 2.63177 R14 1.83747 0.00271 0.00032 0.03774 0.03806 1.87553 R15 2.67368 -0.00160 0.00079 0.00311 0.00390 2.67759 R16 1.83143 -0.00052 -0.00008 -0.00161 -0.00169 1.82974 R17 2.69435 -0.00359 0.00010 -0.03169 -0.03164 2.66271 R18 2.70119 0.00133 0.00074 0.01045 0.01160 2.71279 R19 2.31117 0.00997 0.00047 0.02975 0.03023 2.34139 R20 2.55218 0.00557 -0.00116 -0.00604 -0.00720 2.54498 R21 1.89705 0.00510 -0.00116 -0.00446 -0.00562 1.89143 R22 1.89321 0.00472 -0.00102 -0.00415 -0.00517 1.88804 R23 2.74304 0.00714 0.00047 0.01853 0.01901 2.76205 R24 2.73314 -0.00502 -0.00158 -0.04133 -0.04289 2.69025 R25 2.56828 0.00295 -0.00113 0.00387 0.00277 2.57105 R26 2.56150 0.00268 -0.00237 -0.03167 -0.03400 2.52751 R27 2.49869 0.00191 0.00048 0.00697 0.00744 2.50614 R28 2.85309 0.00203 -0.00060 -0.00950 -0.01009 2.84300 R29 2.07242 -0.00006 -0.00003 -0.00030 -0.00033 2.07209 R30 2.06674 -0.00040 -0.00023 -0.00383 -0.00406 2.06268 R31 2.92514 -0.00179 -0.00005 -0.02639 -0.02661 2.89853 R32 2.07035 0.00017 0.00025 0.01139 0.01164 2.08199 R33 2.94913 0.00079 0.00057 0.00775 0.00844 2.95757 R34 2.07562 -0.00047 -0.00039 -0.00187 -0.00225 2.07337 R35 2.92710 0.00301 -0.00181 0.01460 0.01251 2.93961 R36 2.08632 -0.00040 0.00051 -0.00027 0.00024 2.08656 R37 2.07622 0.00014 -0.00041 -0.00252 -0.00293 2.07328 R38 2.70440 0.00308 -0.00165 -0.01038 -0.01209 2.69231 R39 2.56882 0.00123 0.00074 0.00870 0.00943 2.57825 R40 2.03572 0.00338 -0.00150 -0.00966 -0.01117 2.02455 R41 2.03441 0.00477 -0.00139 -0.00530 -0.00669 2.02773 A1 1.78053 -0.00324 0.00131 -0.01125 -0.00993 1.77061 A2 1.84468 -0.00035 0.00080 0.00824 0.00903 1.85370 A3 1.93199 0.00114 -0.00074 0.00364 0.00291 1.93490 A4 1.76926 -0.00040 0.00070 -0.00362 -0.00291 1.76636 A5 2.07575 0.00130 -0.00029 0.00524 0.00495 2.08071 A6 2.03154 0.00085 -0.00129 -0.00298 -0.00428 2.02727 A7 1.74017 -0.00018 -0.00097 0.00226 0.00131 1.74148 A8 1.75281 0.00037 0.00107 0.00979 0.01088 1.76369 A9 2.06053 -0.00087 0.00196 0.00541 0.00738 2.06791 A10 1.86015 -0.00103 0.00036 -0.01094 -0.01063 1.84952 A11 1.98287 0.00032 0.00066 0.00267 0.00324 1.98611 A12 2.03005 0.00115 -0.00286 -0.00848 -0.01139 2.01866 A13 2.22151 0.00777 -0.00822 0.01942 0.01120 2.23270 A14 2.07705 0.01131 -0.00742 0.00145 -0.00596 2.07109 A15 1.95994 0.00067 -0.00119 0.00115 -0.00005 1.95990 A16 1.97170 0.00020 0.00067 0.00596 0.00663 1.97833 A17 1.93051 0.00062 -0.00272 0.01135 0.00863 1.93914 A18 1.87771 -0.00210 0.00017 -0.11278 -0.11260 1.76511 A19 1.88106 0.00094 -0.00019 -0.00127 -0.00146 1.87961 A20 1.87264 0.00182 0.00266 0.00035 0.00097 1.87362 A21 2.06820 -0.00035 0.00041 0.00527 0.00561 2.07382 A22 2.12825 0.00035 -0.00060 -0.00495 -0.00562 2.12263 A23 2.08404 -0.00000 -0.00021 -0.00043 -0.00072 2.08333 A24 2.08110 -0.01435 0.00029 -0.14640 -0.14635 1.93475 A25 2.08679 0.01400 -0.00029 0.15590 0.15504 2.24184 A26 2.11480 0.00034 0.00042 -0.00980 -0.00994 2.10486 A27 2.11714 -0.00283 0.00062 -0.01478 -0.01436 2.10278 A28 1.91432 -0.00418 0.00325 0.00177 0.00495 1.91926 A29 1.89412 0.00113 -0.00116 -0.00115 -0.00244 1.89168 A30 1.91912 0.00115 0.00029 0.00738 0.00763 1.92674 A31 1.90407 0.00270 -0.00209 0.02113 0.01905 1.92312 A32 1.92009 -0.00009 -0.00047 -0.02862 -0.02905 1.89105 A33 1.91186 -0.00068 0.00015 0.00002 0.00029 1.91215 A34 1.88732 0.00137 -0.00092 0.09073 0.09111 1.97843 A35 1.82838 0.00137 0.00039 0.05824 0.05811 1.88649 A36 1.97756 -0.00093 0.00214 -0.06764 -0.06550 1.91206 A37 1.98524 -0.00002 -0.00339 -0.05088 -0.05688 1.92835 A38 1.87762 -0.00034 0.00196 0.02129 0.02109 1.89871 A39 1.90993 -0.00142 -0.00024 -0.05398 -0.05409 1.85585 A40 1.90571 -0.00084 0.00073 -0.03633 -0.03516 1.87055 A41 1.87335 -0.00124 0.00159 0.00524 0.00620 1.87955 A42 1.91692 0.00017 -0.00046 0.00292 0.00254 1.91946 A43 1.94439 0.00464 -0.00471 0.01021 0.00567 1.95005 A44 1.93983 -0.00187 0.00214 0.01740 0.01938 1.95921 A45 1.88236 -0.00085 0.00070 0.00071 0.00124 1.88360 A46 1.99249 -0.00216 0.00061 -0.07242 -0.07091 1.92157 A47 1.93936 0.00205 -0.00016 0.07378 0.07399 2.01335 A48 1.94947 0.00022 0.00135 -0.00249 -0.00239 1.94708 A49 1.81667 -0.00041 0.00154 -0.01479 -0.01350 1.80317 A50 1.85906 0.00058 -0.00419 0.02417 0.02003 1.87909 A51 1.89951 -0.00034 0.00075 -0.00939 -0.00925 1.89026 A52 1.95641 -0.00146 -0.00154 -0.00899 -0.01029 1.94613 A53 1.94224 0.00091 0.00099 0.02482 0.02644 1.96868 A54 1.92436 0.00024 -0.00060 0.00240 0.00159 1.92595 A55 1.79937 -0.00010 0.00008 0.01055 0.00935 1.80872 A56 1.93172 0.00088 0.00062 -0.00841 -0.00761 1.92411 A57 1.90609 -0.00046 0.00057 -0.02044 -0.01966 1.88643 A58 2.05931 -0.00478 -0.00133 -0.04000 -0.04125 2.01805 A59 2.18288 0.00185 0.00104 0.00539 0.00661 2.18949 A60 2.03820 0.00314 0.00012 0.03446 0.03435 2.07256 A61 2.04286 -0.00060 -0.00004 -0.00211 -0.00210 2.04076 A62 2.08966 0.00052 0.00087 0.01049 0.01139 2.10104 A63 2.15067 0.00008 -0.00082 -0.00840 -0.00951 2.14115 A64 2.11352 -0.00121 -0.00061 -0.01345 -0.01434 2.09919 A65 2.02641 0.00046 0.00012 0.03422 0.03426 2.06067 A66 2.14241 0.00074 0.00042 -0.01950 -0.01915 2.12327 A67 2.03084 0.00038 0.00028 0.01055 0.01062 2.04146 A68 2.13732 -0.00002 0.00016 -0.00492 -0.00469 2.13263 A69 2.11427 -0.00037 -0.00049 -0.00508 -0.00551 2.10876 D1 -1.07750 0.00050 -0.01215 0.01276 0.00062 -1.07688 D2 0.76585 -0.00117 -0.01071 0.00736 -0.00337 0.76247 D3 2.97991 0.00037 -0.01223 0.01160 -0.00062 2.97930 D4 2.77184 0.00005 -0.00120 0.05152 0.05034 2.82217 D5 0.87016 0.00147 -0.00262 0.04706 0.04442 0.91458 D6 -1.38136 -0.00025 -0.00130 0.05052 0.04922 -1.33214 D7 1.17531 0.00210 0.00888 0.03324 0.04212 1.21743 D8 3.02688 -0.00163 0.01077 0.02223 0.03298 3.05986 D9 -0.97697 0.00033 0.01007 0.02407 0.03415 -0.94282 D10 -3.03401 -0.00047 0.01243 0.01547 0.02789 -3.00612 D11 1.34651 0.00056 0.01203 0.02395 0.03600 1.38251 D12 -0.87892 -0.00068 0.01363 0.02356 0.03716 -0.84176 D13 -0.87329 -0.00029 0.00336 0.01135 0.01473 -0.85856 D14 0.94247 -0.00021 0.00426 0.01990 0.02416 0.96663 D15 -3.08205 0.00071 0.00127 0.00182 0.00308 -3.07898 D16 -2.63096 0.00080 0.02940 0.08342 0.11283 -2.51813 D17 1.84563 0.00113 0.02998 0.08041 0.11048 1.95611 D18 -0.38554 0.00071 0.03096 0.09264 0.12351 -0.26203 D19 -2.80497 0.00146 0.00782 0.17187 0.17969 -2.62528 D20 1.39959 -0.00005 0.00913 0.14593 0.15507 1.55466 D21 -0.69132 -0.00059 0.00947 0.14222 0.15167 -0.53964 D22 0.82784 -0.00179 -0.02645 -0.09882 -0.12359 0.70426 D23 2.87577 -0.00231 -0.02419 -0.11410 -0.13980 2.73596 D24 -1.28259 -0.00114 -0.02240 -0.07575 -0.09833 -1.38092 D25 -1.52810 -0.00033 -0.02421 -0.00857 -0.03323 -1.56134 D26 2.75021 0.00013 -0.02398 -0.03173 -0.05519 2.69503 D27 0.63235 -0.00006 -0.02495 -0.02413 -0.04915 0.58321 D28 -2.78866 -0.00014 0.01238 0.05497 0.06310 -2.72556 D29 -0.66578 0.00128 0.00814 0.07369 0.08393 -0.58185 D30 1.41490 -0.00007 0.00924 0.00863 0.01846 1.43336 D31 2.64734 0.00258 -0.01609 -0.07173 -0.08791 2.55943 D32 0.53734 -0.00179 -0.01178 -0.06634 -0.07846 0.45888 D33 -1.50465 -0.00017 -0.01326 -0.07170 -0.08484 -1.58950 D34 0.04199 0.00018 0.00424 0.01270 0.01697 0.05896 D35 -3.10060 -0.00027 0.00332 -0.00783 -0.00453 -3.10514 D36 3.10439 0.00020 -0.00411 0.01102 0.00693 3.11132 D37 -0.03821 -0.00026 -0.00503 -0.00951 -0.01456 -0.05278 D38 -2.70653 -0.00169 -0.06335 -0.22134 -0.28626 -2.99278 D39 1.55367 -0.00426 -0.06122 -0.32273 -0.38367 1.17000 D40 -0.56471 -0.00221 -0.06016 -0.23696 -0.29636 -0.86107 D41 0.46859 -0.00107 -0.04356 -0.21104 -0.25582 0.21277 D42 -1.55440 -0.00364 -0.04143 -0.31243 -0.35323 -1.90764 D43 2.61040 -0.00159 -0.04037 -0.22666 -0.26592 2.34449 D44 -0.09484 0.00089 -0.00153 -0.02380 -0.02755 -0.12239 D45 3.12289 -0.00213 0.00102 -0.02209 -0.02397 3.09891 D46 3.01268 0.00053 -0.02162 -0.03105 -0.05166 2.96101 D47 -0.05278 -0.00249 -0.01907 -0.02934 -0.04809 -0.10087 D48 3.13892 0.00040 -0.00681 -0.00024 -0.00948 3.12944 D49 -0.04547 0.00026 -0.00875 0.03180 0.02167 -0.02380 D50 0.03151 0.00131 0.01337 0.01286 0.02578 0.05729 D51 3.13031 0.00118 0.01143 0.04490 0.05693 -3.09594 D52 -3.02575 -0.00100 0.01517 0.02327 0.03735 -2.98840 D53 0.03369 0.00195 0.01232 0.01937 0.03126 0.06495 D54 -3.13710 -0.00082 -0.00117 -0.01527 -0.01583 3.13025 D55 0.00554 -0.00036 -0.00021 0.00603 0.00619 0.01172 D56 1.25076 -0.00201 0.00291 -0.00938 -0.00641 1.24435 D57 -2.96633 -0.00126 0.00247 -0.01972 -0.01744 -2.98377 D58 -0.86658 -0.00046 0.00165 -0.00007 0.00165 -0.86493 D59 -2.95994 -0.00149 0.00221 0.00290 0.00525 -2.95469 D60 -0.89385 -0.00073 0.00177 -0.00744 -0.00577 -0.89962 D61 1.20591 0.00006 0.00095 0.01221 0.01331 1.21922 D62 -0.86231 -0.00070 0.00079 -0.00143 -0.00062 -0.86293 D63 1.20379 0.00005 0.00035 -0.01178 -0.01165 1.19214 D64 -2.97964 0.00085 -0.00047 0.00787 0.00744 -2.97220 D65 2.64193 -0.00028 0.00046 -0.02439 -0.02415 2.61778 D66 0.52465 -0.00132 -0.00073 -0.06436 -0.06627 0.45838 D67 -1.48133 -0.00100 -0.00053 -0.05728 -0.05800 -1.53933 D68 -1.58395 0.00224 -0.00225 0.09591 0.09249 -1.49146 D69 2.58195 0.00121 -0.00343 0.05594 0.05036 2.63232 D70 0.57597 0.00153 -0.00323 0.06302 0.05864 0.63461 D71 0.51632 0.00078 -0.00217 0.05060 0.04975 0.56607 D72 -1.60096 -0.00026 -0.00336 0.01063 0.00762 -1.59333 D73 2.67625 0.00006 -0.00316 0.01771 0.01589 2.69215 D74 -2.27338 0.00091 0.01043 -0.01895 -0.00819 -2.28157 D75 -0.18288 0.00120 0.01088 0.01242 0.02374 -0.15914 D76 1.85347 0.00100 0.01186 -0.00937 0.00255 1.85602 D77 1.92439 0.00002 0.01126 0.01619 0.02756 1.95196 D78 -2.26829 0.00031 0.01171 0.04756 0.05949 -2.20879 D79 -0.23194 0.00011 0.01269 0.02577 0.03830 -0.19364 D80 -0.20887 -0.00001 0.01109 -0.01235 -0.00119 -0.21007 D81 1.88163 0.00028 0.01154 0.01903 0.03073 1.91236 D82 -2.36521 0.00009 0.01252 -0.00277 0.00954 -2.35566 D83 -0.25330 0.00096 -0.00889 0.10304 0.09453 -0.15877 D84 -2.35354 0.00229 -0.00761 0.09512 0.08752 -2.26602 D85 1.87519 0.00155 -0.00861 0.10845 0.10022 1.97541 D86 1.89901 -0.00077 -0.00728 0.04725 0.03998 1.93899 D87 -0.20123 0.00057 -0.00600 0.03933 0.03297 -0.16826 D88 -2.25568 -0.00018 -0.00700 0.05266 0.04567 -2.21001 D89 -2.40700 -0.00044 -0.01099 0.06370 0.05246 -2.35454 D90 1.77594 0.00089 -0.00971 0.05578 0.04545 1.82139 D91 -0.27851 0.00014 -0.01072 0.06911 0.05815 -0.22036 D92 3.11469 -0.00030 -0.00512 0.00017 -0.00436 3.11033 D93 0.01467 -0.00005 -0.00346 -0.01460 -0.01809 -0.00342 D94 -0.02797 -0.00078 -0.00610 -0.02168 -0.02713 -0.05510 D95 -3.12799 -0.00053 -0.00444 -0.03645 -0.04086 3.11434 D96 0.00809 0.00028 -0.00086 0.01132 0.00993 0.01801 D97 3.10870 0.00005 -0.00249 0.02588 0.02347 3.13217 D98 -3.08781 0.00043 0.00122 -0.02424 -0.02370 -3.11151 D99 0.01280 0.00020 -0.00041 -0.00968 -0.01016 0.00265 Item Value Threshold Converged? Maximum Force 0.014354 0.002500 NO RMS Force 0.002586 0.001667 NO Maximum Displacement 1.245648 0.010000 NO RMS Displacement 0.328686 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.941837 0.000000 3 O 1.634690 1.639456 0.000000 4 O 1.592580 3.308667 2.498398 0.000000 5 O 1.620040 3.280125 2.602931 2.482646 0.000000 6 O 4.090339 1.607574 2.483429 4.648639 4.618830 7 O 3.482843 1.613792 2.511276 3.080263 4.071862 8 O 7.265165 8.082565 8.152345 5.957472 6.920396 9 O 6.034353 7.406495 7.041311 4.584725 6.254221 10 O 4.061974 4.565851 4.710371 2.898460 3.748901 11 O 1.470183 4.133913 2.558383 2.642612 2.624050 12 O 3.506637 1.468393 2.672096 3.934336 3.110766 13 O 7.930554 8.087855 8.544553 6.755703 7.340114 14 N 9.397640 8.933349 9.756311 8.886653 8.178245 15 N 6.118618 6.188622 6.680707 5.212564 5.314487 16 N 8.421700 8.212034 8.898485 7.583369 7.466349 17 C 2.615137 4.557534 3.854391 1.446550 2.905462 18 C 5.447339 5.819806 6.100150 4.268761 4.991931 19 C 3.848395 5.022437 4.749946 2.417037 3.969796 20 C 5.956278 6.936114 6.915105 4.743717 5.544750 21 C 5.127502 6.550909 6.219790 3.809420 5.073957 22 C 7.513586 7.499759 8.060828 6.522847 6.730558 23 C 8.219706 7.890760 8.635752 7.614921 7.083752 24 C 5.845731 5.779567 6.341917 5.278345 4.761472 25 C 7.002420 6.723568 7.414908 6.574616 5.776465 26 H 2.176362 3.538598 2.872708 3.358164 0.963311 27 H 4.203010 2.178130 2.582631 4.698835 5.034906 28 H 4.109797 2.156844 3.304587 3.547998 4.409027 29 H 7.605910 8.116837 8.371691 6.353542 7.131229 30 H 5.982770 7.654153 7.088211 4.603893 6.350054 31 H 10.237845 9.754781 10.599361 9.631671 9.071250 32 H 9.531508 8.982108 9.835349 9.180189 8.221035 33 H 3.085983 5.369785 4.430949 2.072528 3.638282 34 H 2.694243 4.753459 4.081936 2.093893 2.388354 35 H 6.046798 6.109351 6.518686 4.731355 5.790432 36 H 4.209097 5.065599 4.858035 2.629719 4.649733 37 H 6.065009 7.226247 7.146772 5.075256 5.406582 38 H 5.062940 6.900393 6.368331 3.968752 4.919267 39 H 4.877486 4.914143 5.384519 4.487838 3.721799 40 H 7.119494 6.745882 7.463685 6.926926 5.760594 6 7 8 9 10 6 O 0.000000 7 O 2.572191 0.000000 8 O 9.614686 7.272885 0.000000 9 O 8.829107 6.506411 2.709060 0.000000 10 O 6.130647 3.972938 3.541213 3.509270 0.000000 11 O 4.950859 4.729246 8.219763 6.681376 5.300543 12 O 2.577849 2.610138 7.906421 7.692352 4.440588 13 O 9.573802 7.327717 2.081627 4.569505 3.901446 14 N 10.244989 8.846441 6.303489 8.564129 6.328640 15 N 7.715452 5.740663 3.109917 4.723619 2.398879 16 N 9.644473 7.788573 4.136739 6.506950 4.759614 17 C 6.005562 4.254320 4.846017 3.469748 2.366348 18 C 7.362499 5.134897 2.400052 3.373194 1.409044 19 C 6.517037 4.324966 3.564294 2.466370 1.435547 20 C 8.505305 6.292179 1.392671 2.476997 2.383293 21 C 8.067719 5.875082 2.492964 1.416918 2.423990 22 C 8.984564 6.932593 2.933683 5.196595 3.637683 23 C 9.279667 7.715795 5.112990 7.262059 4.997353 24 C 7.277036 5.678512 4.358743 5.747742 2.886043 25 C 8.125070 6.746888 5.249404 6.969066 4.244622 26 H 4.665837 4.626386 7.781476 7.190657 4.641823 27 H 0.964696 2.748529 9.899683 8.871963 6.476748 28 H 3.164618 0.963362 6.853316 6.420461 3.672324 29 H 9.638393 7.324612 0.992487 3.604136 3.663978 30 H 9.028134 6.818101 3.587588 0.968256 4.110010 31 H 11.062080 9.559587 6.502634 8.928087 6.959150 32 H 10.228259 9.060914 7.125286 9.265039 6.803004 33 H 6.705449 5.038305 5.197072 3.330183 3.321906 34 H 6.257781 4.751308 4.932672 4.014933 2.503675 35 H 7.560384 5.166321 2.426286 3.412125 2.058724 36 H 6.432213 4.065985 3.907036 2.449996 2.083460 37 H 8.828196 6.811218 2.070949 3.278353 2.851584 38 H 8.424225 6.437868 3.149252 2.071835 3.064497 39 H 6.431419 5.004967 4.845632 5.745294 2.574454 40 H 8.061784 7.007816 6.249508 7.824648 4.919674 11 12 13 14 15 11 O 0.000000 12 O 4.793237 0.000000 13 O 9.110482 7.636568 0.000000 14 N 10.668415 7.806849 4.565012 0.000000 15 N 7.383363 5.562003 2.255565 4.044395 0.000000 16 N 9.692135 7.380536 2.290479 2.278183 2.376387 17 C 3.392913 4.880817 5.909129 8.360663 4.561745 18 C 6.645593 5.538438 2.496797 5.487480 1.461612 19 C 4.817714 5.243147 4.605289 7.597180 3.589089 20 C 6.919755 6.740398 2.633614 6.135021 2.461340 21 C 5.895136 6.649368 4.088509 7.555765 3.682742 22 C 8.759357 6.861025 1.239012 3.517660 1.423619 23 C 9.497430 6.871296 3.471528 1.346744 2.698087 24 C 7.127412 4.886257 3.496679 3.616024 1.360543 25 C 8.269445 5.636813 4.001050 2.405054 2.363086 26 H 2.844155 3.218027 8.111481 8.520527 6.009643 27 H 4.881965 3.410809 10.008337 11.007190 8.250941 28 H 5.460065 2.646452 6.681398 8.099166 5.140467 29 H 8.674884 7.805076 1.098771 5.457379 2.606391 30 H 6.423802 8.049324 5.503997 9.391435 5.537290 31 H 11.516810 8.675044 4.649624 1.000903 4.598136 32 H 10.784837 7.751149 5.467361 0.999108 4.658088 33 H 3.410258 5.838767 6.554624 9.278383 5.447651 34 H 3.455634 4.785828 5.863625 7.837049 4.308225 35 H 7.270419 5.955390 2.331290 5.836893 2.094610 36 H 5.152208 5.515788 4.940856 8.232063 4.202579 37 H 6.966014 6.869011 2.990075 5.756404 2.515522 38 H 5.628752 6.959512 4.789820 7.899636 4.237426 39 H 6.156399 4.010058 4.337870 4.522704 2.090578 40 H 8.349952 5.508906 5.072628 2.689460 3.339968 16 17 18 19 20 16 N 0.000000 17 C 6.909196 0.000000 18 C 3.624191 3.520539 0.000000 19 C 5.882933 1.504449 2.291860 0.000000 20 C 4.178089 3.598440 1.533834 2.452930 0.000000 21 C 5.672579 2.540930 2.423091 1.565081 1.555575 22 C 1.337500 5.787744 2.375795 4.652214 2.935781 23 C 1.326190 7.057870 4.144734 6.254684 4.845870 24 C 2.762008 4.800457 2.541730 4.202062 3.507501 25 C 2.414312 6.127515 3.760463 5.558853 4.605443 26 H 8.038936 3.836897 5.835799 4.928025 6.400138 27 H 10.265065 6.121941 7.746184 6.674093 8.815409 28 H 7.050277 4.495140 4.659197 4.282415 5.957439 29 H 3.233909 5.356555 2.311518 4.042796 1.859667 30 H 7.389217 3.482644 4.191412 2.857742 3.263123 31 H 2.449684 9.056086 5.980309 8.182238 6.542333 32 H 3.199899 8.737807 6.119550 8.111146 6.822934 33 H 7.744687 1.096501 4.312076 2.145737 4.068273 34 H 6.582604 1.091525 3.553556 2.118655 3.575364 35 H 3.814063 4.137947 1.101741 2.726072 2.125300 36 H 6.411343 2.171966 2.810607 1.097180 3.095539 37 H 4.043322 3.852885 2.144673 3.059657 1.104161 38 H 6.176283 2.539252 3.198838 2.200330 2.164043 39 H 3.832560 4.152106 2.780722 3.850202 3.756400 40 H 3.384428 6.597477 4.656860 6.233331 5.504139 21 22 23 24 25 21 C 0.000000 22 C 4.409651 0.000000 23 C 6.239506 2.312392 0.000000 24 C 4.532108 2.418607 2.377852 0.000000 25 C 5.780388 2.774297 1.424708 1.364351 0.000000 26 H 5.988154 7.416079 7.521315 5.289990 6.151542 27 H 8.232166 9.516095 9.988661 7.928314 8.860694 28 H 5.764889 6.250967 6.995948 5.109578 6.114763 29 H 3.241091 2.075513 4.308838 3.900578 4.627863 30 H 1.943993 6.092500 8.086921 6.461863 7.709013 31 H 8.030027 3.785377 2.028585 4.404095 3.306845 32 H 8.173445 4.354682 2.054931 3.963750 2.619093 33 H 2.715620 6.577796 7.971773 5.778516 7.095935 34 H 2.822452 5.582991 6.585205 4.318576 5.565116 35 H 2.886127 2.539035 4.541814 3.296224 4.386666 36 H 2.170284 5.137208 6.889341 4.938981 6.284751 37 H 2.172059 3.016184 4.529828 3.256238 4.220355 38 H 1.097134 5.011066 6.624423 4.879412 6.073854 39 H 4.442838 3.378474 3.373069 1.071347 2.131528 40 H 6.565843 3.846951 2.193177 2.124405 1.073027 26 27 28 29 30 26 H 0.000000 27 H 5.141434 0.000000 28 H 4.992539 3.499492 0.000000 29 H 7.954297 9.996827 6.791599 0.000000 30 H 7.264704 8.997069 6.861277 4.517162 0.000000 31 H 9.454666 11.803738 8.775249 5.597732 9.789131 32 H 8.454067 11.041632 8.339567 6.322203 10.057700 33 H 4.490673 6.697985 5.379504 5.859633 3.038945 34 H 3.254378 6.504387 4.928436 5.369431 4.077373 35 H 6.658283 7.886019 4.602729 2.239953 4.314128 36 H 5.609607 6.471776 4.042315 4.390211 2.826578 37 H 6.171294 9.207109 6.501344 2.363407 3.899218 38 H 5.767277 8.593251 6.426057 3.921556 2.168965 39 H 4.225158 7.087516 4.561906 4.568575 6.348783 40 H 5.970350 8.863878 6.423907 5.672569 8.509020 31 32 33 34 35 31 H 0.000000 32 H 1.726500 0.000000 33 H 9.942043 9.685445 0.000000 34 H 8.585370 8.142031 1.787473 0.000000 35 H 6.203456 6.547195 4.860555 4.397572 0.000000 36 H 8.759485 8.788890 2.579326 3.049966 2.820223 37 H 6.220680 6.375922 4.325273 3.512074 2.995876 38 H 8.420143 8.453592 2.480214 2.543914 3.859163 39 H 5.376200 4.716116 5.174540 3.597759 3.637693 40 H 3.684644 2.484490 7.584521 5.937971 5.335733 36 37 38 39 40 36 H 0.000000 37 H 3.917074 0.000000 38 H 2.979489 2.254678 0.000000 39 H 4.644244 3.501887 4.689059 0.000000 40 H 6.999215 5.035010 6.762083 2.476412 0.000000 Framework group C1[X(C9H15N3O11P2)] Deg. of freedom 114 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.308205 0.601201 1.037867 2 15 0 3.411593 -1.646558 -0.857204 3 8 0 4.067591 -0.423139 0.014994 4 8 0 2.285437 1.327345 0.056555 5 8 0 2.302272 -0.308067 1.924354 6 8 0 4.752362 -2.319522 -1.434916 7 8 0 2.757338 -0.832989 -2.087807 8 8 0 -3.527003 2.487015 -0.545251 9 8 0 -1.320816 4.049243 -0.721845 10 8 0 -0.501491 0.655116 -0.370304 11 8 0 4.281014 1.409878 1.786948 12 8 0 2.520014 -2.593152 -0.175131 13 8 0 -4.344600 0.638313 -1.042249 14 7 0 -5.174651 -3.438174 0.837272 15 7 0 -2.612179 -0.450767 -0.093462 16 7 0 -4.770169 -1.441854 -0.183129 17 6 0 1.152340 2.023085 0.626242 18 6 0 -1.893951 0.728430 -0.572997 19 6 0 -0.002130 2.000627 -0.338154 20 6 0 -2.410904 1.992573 0.125108 21 6 0 -1.169573 2.930035 0.133815 22 6 0 -3.976982 -0.411543 -0.496529 23 6 0 -4.310951 -2.444650 0.553280 24 6 0 -2.152033 -1.458375 0.696518 25 6 0 -2.979136 -2.481463 1.057968 26 1 0 2.773348 -0.881767 2.538295 27 1 0 5.358555 -1.683382 -1.833028 28 1 0 1.929378 -1.236926 -2.369559 29 1 0 -4.006714 1.646348 -0.764769 30 1 0 -0.753899 4.757348 -0.383150 31 1 0 -6.094729 -3.404596 0.444673 32 1 0 -4.896048 -4.239556 1.364894 33 1 0 1.450850 3.057295 0.835084 34 1 0 0.835801 1.540011 1.552455 35 1 0 -2.103893 0.859531 -1.646575 36 1 0 0.293018 2.315119 -1.347008 37 1 0 -2.650408 1.724601 1.169140 38 1 0 -0.998821 3.259470 1.166297 39 1 0 -1.128321 -1.425216 1.010680 40 1 0 -2.623111 -3.285004 1.673560 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2731834 0.1104558 0.0892510 413 basis functions, 808 primitive gaussians, 413 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2860.5511929302 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -2026.48589046 A.U. after 15 cycles Convg = 0.6716D-08 -V/T = 2.0068 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.331186029 RMS 0.046992993 Step number 11 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-3.49D+00 RLast= 1.00D+00 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00260 0.00391 0.00867 0.01236 0.01374 Eigenvalues --- 0.01680 0.01993 0.02363 0.02433 0.02575 Eigenvalues --- 0.02613 0.02648 0.02871 0.02909 0.03224 Eigenvalues --- 0.03246 0.03316 0.03734 0.04117 0.04292 Eigenvalues --- 0.05082 0.05145 0.05296 0.05312 0.05344 Eigenvalues --- 0.05356 0.05448 0.05525 0.05728 0.05808 Eigenvalues --- 0.05916 0.06008 0.06065 0.06726 0.07026 Eigenvalues --- 0.07749 0.08045 0.11158 0.11661 0.13742 Eigenvalues --- 0.13899 0.14066 0.14518 0.14704 0.14810 Eigenvalues --- 0.14891 0.15184 0.15993 0.15998 0.16000 Eigenvalues --- 0.16000 0.16005 0.16018 0.16098 0.16260 Eigenvalues --- 0.16327 0.17202 0.18404 0.19165 0.20727 Eigenvalues --- 0.21397 0.21526 0.21981 0.22129 0.22438 Eigenvalues --- 0.22547 0.23794 0.24599 0.24941 0.24990 Eigenvalues --- 0.25145 0.25491 0.27002 0.27531 0.27852 Eigenvalues --- 0.30171 0.33688 0.33991 0.34216 0.34278 Eigenvalues --- 0.34340 0.34689 0.38246 0.38510 0.40805 Eigenvalues --- 0.41415 0.42383 0.44650 0.48681 0.49431 Eigenvalues --- 0.50207 0.51134 0.51962 0.52207 0.55087 Eigenvalues --- 0.56248 0.60978 0.61083 0.62361 0.66794 Eigenvalues --- 0.67603 0.73813 0.77085 0.77249 0.87848 Eigenvalues --- 0.92052 0.93746 0.94293 0.98331 0.98729 Eigenvalues --- 0.99924 1.00288 1.12632 1.661371000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.920 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.23873291 RMS(Int)= 0.00867915 Iteration 2 RMS(Cart)= 0.04135622 RMS(Int)= 0.00058943 Iteration 3 RMS(Cart)= 0.00062694 RMS(Int)= 0.00054959 Iteration 4 RMS(Cart)= 0.00000081 RMS(Int)= 0.00054959 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.08912 0.00058 0.00000 0.00225 0.00225 3.09137 R2 3.00954 0.00360 0.00000 0.00426 0.00426 3.01380 R3 3.06143 -0.00319 0.00000 -0.00109 -0.00109 3.06034 R4 2.77824 0.00229 0.00000 0.00187 0.00187 2.78011 R5 3.09812 -0.00220 0.00000 -0.00008 -0.00008 3.09804 R6 3.03787 -0.00297 0.00000 -0.00028 -0.00028 3.03759 R7 3.04963 -0.00185 0.00000 0.00035 0.00035 3.04997 R8 2.77486 0.00325 0.00000 0.00222 0.00222 2.77708 R9 2.73358 0.00231 0.00000 0.00210 0.00210 2.73568 R10 1.82039 0.00834 0.00000 0.00684 0.00684 1.82724 R11 1.82301 0.00754 0.00000 0.00634 0.00634 1.82935 R12 1.82049 0.00797 0.00000 0.00681 0.00681 1.82730 R13 2.63177 -0.02062 0.00000 -0.00425 -0.00425 2.62752 R14 1.87553 -0.03431 0.00000 -0.01823 -0.01823 1.85730 R15 2.67759 -0.00344 0.00000 -0.00323 -0.00323 2.67436 R16 1.82974 0.00003 0.00000 -0.00018 -0.00018 1.82955 R17 2.66271 0.00470 0.00000 0.00650 0.00633 2.66904 R18 2.71279 -0.00600 0.00000 -0.00456 -0.00409 2.70870 R19 2.34139 -0.06481 0.00000 -0.01570 -0.01570 2.32569 R20 2.54498 0.00662 0.00000 0.00744 0.00744 2.55241 R21 1.89143 0.00810 0.00000 0.00764 0.00764 1.89907 R22 1.88804 0.00767 0.00000 0.00719 0.00719 1.89524 R23 2.76205 0.12821 0.00000 0.04438 0.04438 2.80642 R24 2.69025 0.09439 0.00000 0.03358 0.03368 2.72393 R25 2.57105 0.01622 0.00000 0.00570 0.00576 2.57681 R26 2.52751 0.01105 0.00000 0.01435 0.01439 2.54190 R27 2.50614 -0.01870 0.00000 -0.00496 -0.00501 2.50112 R28 2.84300 0.00592 0.00000 0.00674 0.00674 2.84973 R29 2.07209 -0.00043 0.00000 -0.00004 -0.00004 2.07205 R30 2.06268 0.00083 0.00000 0.00066 0.00066 2.06335 R31 2.89853 0.15465 0.00000 0.06829 0.06775 2.96628 R32 2.08199 -0.00232 0.00000 -0.00350 -0.00350 2.07849 R33 2.95757 -0.03039 0.00000 -0.01343 -0.01297 2.94461 R34 2.07337 -0.00016 0.00000 -0.00033 -0.00033 2.07304 R35 2.93961 -0.00005 0.00000 0.00099 0.00079 2.94040 R36 2.08656 0.00298 0.00000 0.00099 0.00099 2.08755 R37 2.07328 0.00121 0.00000 0.00117 0.00117 2.07445 R38 2.69231 -0.02824 0.00000 -0.00288 -0.00299 2.68932 R39 2.57825 -0.00653 0.00000 -0.00322 -0.00326 2.57499 R40 2.02455 0.00973 0.00000 0.00893 0.00893 2.03348 R41 2.02773 0.00728 0.00000 0.00840 0.00840 2.03613 A1 1.77061 -0.00247 0.00000 -0.00505 -0.00505 1.76556 A2 1.85370 -0.00281 0.00000 -0.00421 -0.00422 1.84949 A3 1.93490 0.00144 0.00000 0.00190 0.00190 1.93680 A4 1.76636 0.00141 0.00000 -0.00001 -0.00002 1.76633 A5 2.08071 0.00112 0.00000 0.00227 0.00227 2.08297 A6 2.02727 0.00050 0.00000 0.00333 0.00333 2.03060 A7 1.74148 -0.00074 0.00000 -0.00210 -0.00210 1.73937 A8 1.76369 -0.00031 0.00000 -0.00223 -0.00223 1.76146 A9 2.06791 -0.00188 0.00000 -0.00241 -0.00241 2.06550 A10 1.84952 -0.00002 0.00000 0.00066 0.00066 1.85018 A11 1.98611 0.00046 0.00000 0.00070 0.00069 1.98680 A12 2.01866 0.00218 0.00000 0.00454 0.00453 2.02319 A13 2.23270 0.00392 0.00000 0.00577 0.00577 2.23848 A14 2.07109 0.01171 0.00000 0.01858 0.01858 2.08967 A15 1.95990 0.00016 0.00000 0.00056 0.00056 1.96046 A16 1.97833 -0.00014 0.00000 -0.00043 -0.00043 1.97790 A17 1.93914 -0.00157 0.00000 -0.00282 -0.00282 1.93632 A18 1.76511 0.03143 0.00000 0.03315 0.03315 1.79827 A19 1.87961 0.00039 0.00000 0.00220 0.00220 1.88181 A20 1.87362 0.04318 0.00000 0.02532 0.02476 1.89837 A21 2.07382 -0.00087 0.00000 -0.00199 -0.00199 2.07183 A22 2.12263 0.00100 0.00000 0.00200 0.00200 2.12463 A23 2.08333 -0.00012 0.00000 -0.00002 -0.00002 2.08331 A24 1.93475 0.33119 0.00000 0.15479 0.15468 2.08943 A25 2.24184 -0.25233 0.00000 -0.12478 -0.12500 2.11683 A26 2.10486 -0.07740 0.00000 -0.02883 -0.02867 2.07619 A27 2.10278 0.03337 0.00000 0.01300 0.01305 2.11583 A28 1.91926 -0.00487 0.00000 -0.00844 -0.00843 1.91083 A29 1.89168 0.00161 0.00000 0.00338 0.00339 1.89507 A30 1.92674 -0.00017 0.00000 -0.00101 -0.00100 1.92574 A31 1.92312 0.00205 0.00000 0.00280 0.00280 1.92592 A32 1.89105 0.00234 0.00000 0.00436 0.00435 1.89540 A33 1.91215 -0.00096 0.00000 -0.00113 -0.00114 1.91101 A34 1.97843 -0.12347 0.00000 -0.07925 -0.07764 1.90079 A35 1.88649 -0.06203 0.00000 -0.03539 -0.03404 1.85245 A36 1.91206 0.00576 0.00000 0.00181 0.00122 1.91328 A37 1.92835 0.19115 0.00000 0.10929 0.10844 2.03679 A38 1.89871 -0.00878 0.00000 -0.00310 -0.00695 1.89176 A39 1.85585 0.00484 0.00000 0.01202 0.01054 1.86639 A40 1.87055 -0.00093 0.00000 0.00217 0.00206 1.87261 A41 1.87955 0.00658 0.00000 -0.00093 -0.00071 1.87885 A42 1.91946 -0.00221 0.00000 -0.00027 -0.00036 1.91910 A43 1.95005 -0.00730 0.00000 0.00175 0.00200 1.95205 A44 1.95921 -0.00149 0.00000 -0.00697 -0.00690 1.95231 A45 1.88360 0.00561 0.00000 0.00436 0.00403 1.88763 A46 1.92157 0.10058 0.00000 0.06580 0.06659 1.98816 A47 2.01335 -0.07994 0.00000 -0.05795 -0.05785 1.95550 A48 1.94708 0.01170 0.00000 0.00938 0.00782 1.95490 A49 1.80317 -0.00186 0.00000 0.00329 0.00300 1.80617 A50 1.87909 -0.01689 0.00000 -0.01157 -0.01198 1.86711 A51 1.89026 -0.01205 0.00000 -0.00755 -0.00774 1.88252 A52 1.94613 0.01659 0.00000 0.00917 0.00907 1.95519 A53 1.96868 -0.01007 0.00000 -0.00783 -0.00773 1.96094 A54 1.92595 0.00434 0.00000 0.00199 0.00196 1.92791 A55 1.80872 0.01638 0.00000 0.00717 0.00694 1.81565 A56 1.92411 -0.02548 0.00000 -0.01297 -0.01270 1.91141 A57 1.88643 -0.00259 0.00000 0.00210 0.00214 1.88857 A58 2.01805 0.12941 0.00000 0.05699 0.05662 2.07467 A59 2.18949 -0.12397 0.00000 -0.05104 -0.05145 2.13804 A60 2.07256 -0.00151 0.00000 -0.00251 -0.00269 2.06987 A61 2.04076 0.00575 0.00000 0.00296 0.00301 2.04377 A62 2.10104 0.00730 0.00000 0.00267 0.00272 2.10376 A63 2.14115 -0.01291 0.00000 -0.00551 -0.00562 2.13553 A64 2.09919 0.05848 0.00000 0.02748 0.02756 2.12675 A65 2.06067 -0.03441 0.00000 -0.02187 -0.02191 2.03876 A66 2.12327 -0.02402 0.00000 -0.00559 -0.00563 2.11764 A67 2.04146 0.00062 0.00000 -0.00329 -0.00336 2.03810 A68 2.13263 -0.00002 0.00000 0.00226 0.00230 2.13493 A69 2.10876 -0.00070 0.00000 0.00092 0.00095 2.10971 D1 -1.07688 0.00016 0.00000 -0.00093 -0.00094 -1.07782 D2 0.76247 -0.00002 0.00000 -0.00397 -0.00396 0.75851 D3 2.97930 -0.00041 0.00000 -0.00149 -0.00149 2.97781 D4 2.82217 -0.00168 0.00000 -0.00559 -0.00559 2.81658 D5 0.91458 0.00158 0.00000 0.00028 0.00028 0.91486 D6 -1.33214 -0.00111 0.00000 -0.00578 -0.00578 -1.33793 D7 1.21743 0.00153 0.00000 0.00202 0.00202 1.21944 D8 3.05986 -0.00144 0.00000 -0.00464 -0.00464 3.05522 D9 -0.94282 0.00151 0.00000 0.00059 0.00060 -0.94222 D10 -3.00612 0.00000 0.00000 -0.00101 -0.00101 -3.00713 D11 1.38251 0.00030 0.00000 -0.00060 -0.00060 1.38191 D12 -0.84176 -0.00106 0.00000 -0.00312 -0.00312 -0.84488 D13 -0.85856 -0.00057 0.00000 -0.00092 -0.00092 -0.85948 D14 0.96663 -0.00116 0.00000 -0.00385 -0.00385 0.96278 D15 -3.07898 0.00199 0.00000 0.00309 0.00309 -3.07589 D16 -2.51813 0.00095 0.00000 -0.00320 -0.00320 -2.52132 D17 1.95611 0.00186 0.00000 -0.00036 -0.00036 1.95576 D18 -0.26203 -0.00030 0.00000 -0.00511 -0.00511 -0.26715 D19 -2.62528 0.00022 0.00000 -0.00754 -0.00755 -2.63283 D20 1.55466 -0.00035 0.00000 -0.00799 -0.00799 1.54667 D21 -0.53964 -0.00007 0.00000 -0.00811 -0.00810 -0.54775 D22 0.70426 0.01387 0.00000 0.00854 0.00999 0.71424 D23 2.73596 0.03151 0.00000 0.02221 0.02116 2.75713 D24 -1.38092 -0.03894 0.00000 -0.02647 -0.02687 -1.40779 D25 -1.56134 0.01423 0.00000 0.00747 0.00728 -1.55405 D26 2.69503 -0.01091 0.00000 -0.00259 -0.00245 2.69258 D27 0.58321 -0.00378 0.00000 -0.00134 -0.00129 0.58191 D28 -2.72556 -0.10525 0.00000 -0.05839 -0.05940 -2.78496 D29 -0.58185 0.01159 0.00000 0.00270 0.00312 -0.57873 D30 1.43336 -0.01365 0.00000 -0.00150 -0.00221 1.43115 D31 2.55943 0.01092 0.00000 0.01513 0.01474 2.57417 D32 0.45888 0.01648 0.00000 0.01237 0.01162 0.47050 D33 -1.58950 0.00720 0.00000 0.00783 0.00741 -1.58209 D34 0.05896 -0.00366 0.00000 -0.00330 -0.00325 0.05570 D35 -3.10514 0.00320 0.00000 0.00253 0.00248 -3.10265 D36 3.11132 -0.00352 0.00000 -0.00335 -0.00331 3.10801 D37 -0.05278 0.00334 0.00000 0.00248 0.00243 -0.05034 D38 -2.99278 0.08772 0.00000 0.07241 0.07051 -2.92227 D39 1.17000 0.11434 0.00000 0.09361 0.09522 1.26522 D40 -0.86107 0.00564 0.00000 0.01915 0.01934 -0.84173 D41 0.21277 0.06012 0.00000 0.05007 0.04823 0.26100 D42 -1.90764 0.08673 0.00000 0.07126 0.07294 -1.83469 D43 2.34449 -0.02196 0.00000 -0.00319 -0.00294 2.34155 D44 -0.12239 0.04090 0.00000 0.03234 0.03189 -0.09050 D45 3.09891 -0.00387 0.00000 -0.00953 -0.01136 3.08755 D46 2.96101 0.05701 0.00000 0.04789 0.04938 3.01039 D47 -0.10087 0.01224 0.00000 0.00602 0.00612 -0.09475 D48 3.12944 0.02103 0.00000 0.01556 0.01445 -3.13930 D49 -0.02380 0.02572 0.00000 0.01768 0.01665 -0.00716 D50 0.05729 -0.02092 0.00000 -0.01400 -0.01363 0.04367 D51 -3.09594 -0.01622 0.00000 -0.01188 -0.01143 -3.10738 D52 -2.98840 -0.05329 0.00000 -0.04336 -0.04237 -3.03077 D53 0.06495 0.00960 0.00000 0.00865 0.00803 0.07298 D54 3.13025 -0.00797 0.00000 -0.00637 -0.00606 3.12419 D55 0.01172 -0.01529 0.00000 -0.01247 -0.01203 -0.00031 D56 1.24435 -0.00427 0.00000 -0.00630 -0.00646 1.23789 D57 -2.98377 -0.00094 0.00000 -0.00512 -0.00493 -2.98870 D58 -0.86493 -0.00001 0.00000 -0.00319 -0.00322 -0.86815 D59 -2.95469 -0.00406 0.00000 -0.00566 -0.00582 -2.96051 D60 -0.89962 -0.00073 0.00000 -0.00448 -0.00429 -0.90391 D61 1.21922 0.00020 0.00000 -0.00255 -0.00258 1.21664 D62 -0.86293 -0.00258 0.00000 -0.00269 -0.00284 -0.86577 D63 1.19214 0.00075 0.00000 -0.00151 -0.00131 1.19083 D64 -2.97220 0.00168 0.00000 0.00042 0.00040 -2.97180 D65 2.61778 -0.06096 0.00000 -0.04151 -0.04143 2.57635 D66 0.45838 -0.01799 0.00000 -0.00938 -0.00966 0.44872 D67 -1.53933 0.00326 0.00000 0.00229 0.00247 -1.53686 D68 -1.49146 -0.13263 0.00000 -0.09326 -0.09407 -1.58554 D69 2.63232 -0.08965 0.00000 -0.06113 -0.06231 2.57001 D70 0.63461 -0.06840 0.00000 -0.04946 -0.05017 0.58444 D71 0.56607 -0.03912 0.00000 -0.03216 -0.03128 0.53480 D72 -1.59333 0.00385 0.00000 -0.00003 0.00049 -1.59284 D73 2.69215 0.02510 0.00000 0.01164 0.01263 2.70477 D74 -2.28157 -0.00446 0.00000 -0.00218 -0.00205 -2.28362 D75 -0.15914 0.00225 0.00000 -0.00233 -0.00220 -0.16134 D76 1.85602 -0.00349 0.00000 -0.00192 -0.00179 1.85423 D77 1.95196 -0.00324 0.00000 -0.00524 -0.00526 1.94670 D78 -2.20879 0.00347 0.00000 -0.00540 -0.00541 -2.21420 D79 -0.19364 -0.00226 0.00000 -0.00498 -0.00500 -0.19863 D80 -0.21007 -0.00047 0.00000 -0.00065 -0.00068 -0.21075 D81 1.91236 0.00624 0.00000 -0.00080 -0.00083 1.91153 D82 -2.35566 0.00051 0.00000 -0.00038 -0.00042 -2.35608 D83 -0.15877 -0.05154 0.00000 -0.03789 -0.03753 -0.19630 D84 -2.26602 -0.07659 0.00000 -0.04934 -0.04873 -2.31475 D85 1.97541 -0.05444 0.00000 -0.03899 -0.03859 1.93683 D86 1.93899 0.02752 0.00000 0.01383 0.01406 1.95305 D87 -0.16826 0.00247 0.00000 0.00237 0.00286 -0.16540 D88 -2.21001 0.02462 0.00000 0.01272 0.01300 -2.19701 D89 -2.35454 0.00269 0.00000 -0.00076 -0.00117 -2.35571 D90 1.82139 -0.02236 0.00000 -0.01221 -0.01237 1.80902 D91 -0.22036 -0.00021 0.00000 -0.00186 -0.00223 -0.22258 D92 3.11033 -0.00330 0.00000 -0.00286 -0.00262 3.10771 D93 -0.00342 0.00117 0.00000 0.00145 0.00142 -0.00200 D94 -0.05510 0.00423 0.00000 0.00344 0.00355 -0.05155 D95 3.11434 0.00871 0.00000 0.00775 0.00759 3.12193 D96 0.01801 0.01201 0.00000 0.00921 0.00889 0.02691 D97 3.13217 0.00761 0.00000 0.00498 0.00494 3.13710 D98 -3.11151 0.00719 0.00000 0.00711 0.00670 -3.10481 D99 0.00265 0.00279 0.00000 0.00288 0.00274 0.00538 Item Value Threshold Converged? Maximum Force 0.331186 0.002500 NO RMS Force 0.046993 0.001667 NO Maximum Displacement 1.300229 0.010000 NO RMS Displacement 0.273708 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.947010 0.000000 3 O 1.635883 1.639414 0.000000 4 O 1.594834 3.310329 2.495888 0.000000 5 O 1.619461 3.280206 2.599301 2.483903 0.000000 6 O 4.090696 1.607426 2.481084 4.645797 4.617378 7 O 3.485372 1.613977 2.509081 3.078043 4.069141 8 O 7.277412 8.082000 8.147008 5.945854 6.968360 9 O 6.048417 7.388797 7.032086 4.585357 6.283179 10 O 4.070568 4.537317 4.690868 2.890729 3.780077 11 O 1.471171 4.138885 2.561850 2.647175 2.627082 12 O 3.512796 1.469569 2.671137 3.941014 3.112390 13 O 8.154137 8.044352 8.640700 7.037167 7.504047 14 N 8.898405 8.181139 9.103320 8.522687 7.650673 15 N 6.047414 5.997758 6.539898 5.142154 5.263407 16 N 8.212578 7.754337 8.554230 7.460555 7.223089 17 C 2.632315 4.559552 3.859222 1.447662 2.927648 18 C 5.464554 5.771029 6.075725 4.271432 5.031072 19 C 3.859273 5.004618 4.737610 2.413715 3.996835 20 C 5.979762 6.912922 6.908040 4.743875 5.590847 21 C 5.141594 6.527319 6.208245 3.803208 5.104600 22 C 7.485870 7.258930 7.921999 6.545711 6.676313 23 C 7.822273 7.273166 8.108455 7.316014 6.665091 24 C 5.526320 5.386497 5.968059 4.964427 4.475560 25 C 6.511040 6.095704 6.831611 6.156590 5.284956 26 H 2.178836 3.538368 2.871120 3.363075 0.966932 27 H 4.201362 2.180186 2.580740 4.692576 5.032881 28 H 4.117319 2.157690 3.305567 3.552309 4.410030 29 H 7.693765 8.194198 8.442606 6.407774 7.264515 30 H 5.997131 7.642420 7.083848 4.605354 6.375486 31 H 9.795661 9.024706 9.988092 9.332428 8.591221 32 H 8.910632 8.126038 9.060543 8.712485 7.579677 33 H 3.102585 5.375571 4.439831 2.075935 3.656171 34 H 2.720156 4.760611 4.095930 2.094420 2.420993 35 H 6.051532 6.043480 6.477025 4.728646 5.818447 36 H 4.203887 5.037128 4.828851 2.619122 4.663723 37 H 6.082026 7.196790 7.135725 5.064500 5.444149 38 H 5.071605 6.874701 6.356263 3.953248 4.938768 39 H 4.481207 4.566272 4.990396 4.047270 3.400231 40 H 6.447237 5.968882 6.704346 6.358863 5.085429 6 7 8 9 10 6 O 0.000000 7 O 2.572859 0.000000 8 O 9.604294 7.239709 0.000000 9 O 8.801581 6.466126 2.628468 0.000000 10 O 6.096128 3.916489 3.570561 3.506975 0.000000 11 O 4.949437 4.732281 8.233026 6.707658 5.317456 12 O 2.579270 2.614981 7.940629 7.691897 4.434735 13 O 9.488767 7.304674 2.910879 5.230695 4.149666 14 N 9.410310 8.218268 6.901140 8.822407 6.192748 15 N 7.511025 5.529518 3.356902 4.817273 2.357908 16 N 9.133944 7.394488 4.790303 6.883762 4.739258 17 C 6.004338 4.241630 4.827752 3.471514 2.369335 18 C 7.303972 5.053425 2.483260 3.403894 1.412393 19 C 6.491910 4.284969 3.551737 2.466732 1.433384 20 C 8.475107 6.235703 1.390423 2.469597 2.385618 21 C 8.037627 5.824550 2.445044 1.415208 2.415998 22 C 8.708649 6.714314 3.521156 5.571836 3.698529 23 C 8.610037 7.182662 5.650781 7.486044 4.875132 24 C 6.886950 5.282596 4.541544 5.689456 2.676161 25 C 7.477099 6.185335 5.585950 6.991918 4.029556 26 H 4.663958 4.625067 7.841678 7.226758 4.677331 27 H 0.968053 2.748566 9.872477 8.835432 6.434993 28 H 3.166180 0.966966 6.826187 6.381673 3.613995 29 H 9.704732 7.356484 0.982843 3.525628 3.759801 30 H 9.008012 6.786825 3.499832 0.968159 4.106852 31 H 10.234903 8.957982 7.185775 9.288086 6.866512 32 H 9.279734 8.351406 7.670691 9.444646 6.620387 33 H 6.708021 5.031579 5.161228 3.335792 3.325474 34 H 6.265646 4.739992 4.926049 4.017627 2.513425 35 H 7.478439 5.068423 2.538120 3.457395 2.061070 36 H 6.391018 4.019825 3.898743 2.457944 2.081192 37 H 8.795930 6.748662 2.074787 3.268577 2.842557 38 H 8.396221 6.387332 3.093653 2.072201 3.048637 39 H 6.112125 4.615855 4.845163 5.489332 2.251807 40 H 7.262426 6.333615 6.534530 7.754569 4.642367 11 12 13 14 15 11 O 0.000000 12 O 4.798226 0.000000 13 O 9.405797 7.513880 0.000000 14 N 10.204135 6.973965 4.538311 0.000000 15 N 7.344069 5.376883 2.303352 4.076135 0.000000 16 N 9.537267 6.853035 2.258967 2.281397 2.396464 17 C 3.418224 4.890986 6.293692 8.170261 4.552317 18 C 6.679561 5.508863 2.781955 5.560168 1.485095 19 C 4.837107 5.243317 5.029544 7.540771 3.596462 20 C 6.960115 6.736894 3.194569 6.428807 2.600814 21 C 5.925744 6.642096 4.664540 7.720477 3.766369 22 C 8.784212 6.570468 1.230704 3.533253 1.441440 23 C 9.141015 6.189835 3.455895 1.350679 2.725870 24 C 6.837982 4.516629 3.521687 3.616380 1.363591 25 C 7.809000 4.978360 4.009212 2.408926 2.382716 26 H 2.849405 3.215705 8.236840 7.914166 5.959071 27 H 4.878029 3.414967 9.969681 10.218934 8.050657 28 H 5.468302 2.651467 6.585416 7.471476 4.905879 29 H 8.759648 7.926160 1.976688 6.181341 2.940972 30 H 6.451024 8.051419 6.166168 9.617967 5.625361 31 H 11.116801 7.854814 4.606849 1.004944 4.630271 32 H 10.184352 6.818323 5.450952 1.002915 4.693435 33 H 3.437987 5.850043 7.021733 9.153808 5.464464 34 H 3.494324 4.798049 6.202067 7.624209 4.309345 35 H 7.289205 5.913882 2.643151 5.968610 2.108529 36 H 5.149890 5.510728 5.383426 8.184952 4.200519 37 H 7.004854 6.854805 3.446894 6.056645 2.662613 38 H 5.660142 6.944144 5.351157 8.047580 4.322985 39 H 5.782232 3.759300 4.377802 4.525583 2.083514 40 H 7.694525 4.698750 5.085796 2.697375 3.359056 16 17 18 19 20 16 N 0.000000 17 C 6.922555 0.000000 18 C 3.749778 3.544892 0.000000 19 C 5.980924 1.508013 2.313483 0.000000 20 C 4.545124 3.606385 1.569686 2.454518 0.000000 21 C 5.960566 2.539845 2.454421 1.558219 1.555990 22 C 1.345116 5.911976 2.530911 4.827429 3.303908 23 C 1.323537 6.905865 4.210398 6.210623 5.116069 24 C 2.747733 4.560980 2.483572 4.014072 3.546577 25 C 2.406900 5.835485 3.746083 5.373332 4.730990 26 H 7.747013 3.864697 5.879624 4.959666 6.456215 27 H 9.796847 6.116138 7.682524 6.641220 8.777501 28 H 6.620489 4.485514 4.564735 4.245807 5.893772 29 H 3.991696 5.399131 2.440208 4.079270 1.874997 30 H 7.751196 3.482248 4.222950 2.856985 3.258119 31 H 2.454971 8.937058 6.084600 8.194369 6.895251 32 H 3.206326 8.453862 6.166739 7.981070 7.070352 33 H 7.831173 1.096481 4.343818 2.150873 4.079625 34 H 6.569098 1.091876 3.584483 2.125226 3.590788 35 H 3.990559 4.159649 1.099888 2.748573 2.163225 36 H 6.522959 2.170117 2.828499 1.097006 3.098837 37 H 4.393669 3.848600 2.167234 3.050489 1.104685 38 H 6.455232 2.524017 3.226998 2.185398 2.166465 39 H 3.823035 3.748809 2.638325 3.496191 3.640829 40 H 3.383135 6.171843 4.610220 5.949004 5.573319 21 22 23 24 25 21 C 0.000000 22 C 4.726068 0.000000 23 C 6.389139 2.325309 0.000000 24 C 4.455149 2.416682 2.372592 0.000000 25 C 5.759480 2.783030 1.423129 1.362628 0.000000 26 H 6.027505 7.332170 7.050780 5.020395 5.634780 27 H 8.194839 9.271850 9.355922 7.534122 8.230061 28 H 5.712379 5.987241 6.452382 4.719643 5.566760 29 H 3.221771 2.754917 4.979447 4.225342 5.121672 30 H 1.943897 6.459863 8.283369 6.380115 7.695617 31 H 8.275756 3.799004 2.034260 4.404737 3.312708 32 H 8.267164 4.375072 2.062792 3.970562 2.628321 33 H 2.721325 6.762502 7.879789 5.565917 6.843198 34 H 2.826100 5.684598 6.416656 4.096768 5.272068 35 H 2.922760 2.720456 4.655725 3.254935 4.406914 36 H 2.167166 5.320230 6.851847 4.747147 6.098451 37 H 2.166977 3.346616 4.809312 3.331394 4.375598 38 H 1.097751 5.318118 6.760583 4.798009 6.036305 39 H 4.181541 3.379438 3.370989 1.076073 2.130636 40 H 6.455579 3.860249 2.196811 2.127126 1.077471 26 27 28 29 30 26 H 0.000000 27 H 5.140483 0.000000 28 H 4.993869 3.501659 0.000000 29 H 8.103153 10.041675 6.827462 0.000000 30 H 7.297774 8.968899 6.832117 4.434272 0.000000 31 H 8.888349 11.030354 8.163396 6.379879 10.124930 32 H 7.721982 10.136669 7.651804 7.011470 10.195412 33 H 4.515680 6.696273 5.375770 5.874957 3.042450 34 H 3.295043 6.509461 4.915821 5.431779 4.076852 35 H 6.688494 7.796820 4.493655 2.374598 4.357182 36 H 5.625897 6.419372 4.007778 4.418328 2.831156 37 H 6.222294 9.169410 6.429070 2.398389 3.890942 38 H 5.798568 8.560732 6.371842 3.898435 2.171043 39 H 3.971117 6.734908 4.210647 4.732939 6.060951 40 H 5.253661 8.079278 5.794023 6.135050 8.387999 31 32 33 34 35 31 H 0.000000 32 H 1.733266 0.000000 33 H 9.901432 9.456898 0.000000 34 H 8.435878 7.840575 1.787026 0.000000 35 H 6.373747 6.652331 4.890894 4.424238 0.000000 36 H 8.787260 8.663494 2.578180 3.051770 2.843103 37 H 6.567812 6.637729 4.326874 3.514279 3.022221 38 H 8.652425 8.524401 2.475589 2.530321 3.892353 39 H 5.380429 4.724017 4.786265 3.228571 3.508675 40 H 3.696150 2.495781 7.187606 5.512229 5.325957 36 37 38 39 40 36 H 0.000000 37 H 3.911406 0.000000 38 H 2.969907 2.249866 0.000000 39 H 4.291599 3.437314 4.420637 0.000000 40 H 6.711182 5.139913 6.624505 2.475156 0.000000 Framework group C1[X(C9H15N3O11P2)] Deg. of freedom 114 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.249465 0.593957 1.006324 2 15 0 3.198078 -1.649335 -0.904139 3 8 0 3.927601 -0.455615 -0.049443 4 8 0 2.222132 1.363425 0.059751 5 8 0 2.239667 -0.282836 1.919667 6 8 0 4.494669 -2.363329 -1.530941 7 8 0 2.532024 -0.802115 -2.105601 8 8 0 -3.514471 2.831593 -0.477886 9 8 0 -1.289809 4.216223 -0.684100 10 8 0 -0.582732 0.797455 -0.351019 11 8 0 4.280891 1.359296 1.723792 12 8 0 2.299954 -2.568790 -0.191672 13 8 0 -4.627502 0.206946 -1.065769 14 7 0 -4.458081 -3.852705 0.955814 15 7 0 -2.611500 -0.381705 -0.119905 16 7 0 -4.513719 -1.839300 -0.115576 17 6 0 1.124499 2.104709 0.644068 18 6 0 -1.975990 0.884307 -0.565829 19 6 0 -0.037922 2.122814 -0.316429 20 6 0 -2.446560 2.199845 0.149599 21 6 0 -1.167353 3.085655 0.158298 22 6 0 -3.980238 -0.658622 -0.477147 23 6 0 -3.834463 -2.701460 0.624045 24 6 0 -1.940948 -1.272439 0.665163 25 6 0 -2.511813 -2.438545 1.078763 26 1 0 2.709730 -0.882129 2.515358 27 1 0 5.109710 -1.743059 -1.948213 28 1 0 1.678799 -1.178020 -2.361973 29 1 0 -4.095431 2.081761 -0.735215 30 1 0 -0.696315 4.902734 -0.346759 31 1 0 -5.378790 -4.025178 0.591864 32 1 0 -3.998561 -4.566652 1.489632 33 1 0 1.464007 3.126556 0.851031 34 1 0 0.800528 1.633044 1.573997 35 1 0 -2.176826 1.014013 -1.639419 36 1 0 0.269770 2.427564 -1.324335 37 1 0 -2.680479 1.932241 1.195543 38 1 0 -0.972896 3.397182 1.192800 39 1 0 -0.932027 -1.015891 0.937550 40 1 0 -1.965945 -3.133139 1.695619 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2499966 0.1195112 0.0922931 413 basis functions, 808 primitive gaussians, 413 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2855.3942358644 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -2026.54741464 A.U. after 15 cycles Convg = 0.8780D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.021928132 RMS 0.003718120 Step number 12 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.29D-01 RLast= 3.82D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00259 0.00391 0.00884 0.01217 0.01374 Eigenvalues --- 0.01630 0.01992 0.02359 0.02402 0.02576 Eigenvalues --- 0.02612 0.02648 0.02870 0.02909 0.03211 Eigenvalues --- 0.03242 0.03278 0.03677 0.04091 0.04294 Eigenvalues --- 0.05047 0.05178 0.05279 0.05318 0.05347 Eigenvalues --- 0.05357 0.05448 0.05525 0.05643 0.05705 Eigenvalues --- 0.05904 0.05978 0.06047 0.06585 0.07040 Eigenvalues --- 0.07876 0.08598 0.11199 0.11630 0.13714 Eigenvalues --- 0.13848 0.14032 0.14539 0.14727 0.14832 Eigenvalues --- 0.14902 0.15255 0.15992 0.15998 0.16000 Eigenvalues --- 0.16001 0.16006 0.16020 0.16101 0.16303 Eigenvalues --- 0.16378 0.17282 0.18705 0.19326 0.20564 Eigenvalues --- 0.21380 0.21511 0.21959 0.22128 0.22422 Eigenvalues --- 0.22545 0.23822 0.24614 0.24949 0.24995 Eigenvalues --- 0.25183 0.25538 0.26988 0.27535 0.27855 Eigenvalues --- 0.30154 0.33688 0.33991 0.34216 0.34278 Eigenvalues --- 0.34340 0.34689 0.38246 0.38533 0.40757 Eigenvalues --- 0.41414 0.42376 0.44683 0.48685 0.49470 Eigenvalues --- 0.50209 0.51134 0.51961 0.52169 0.55116 Eigenvalues --- 0.56251 0.60983 0.61083 0.62365 0.66786 Eigenvalues --- 0.67614 0.73814 0.77085 0.77249 0.87849 Eigenvalues --- 0.92133 0.93754 0.94323 0.98331 0.98724 Eigenvalues --- 0.99924 1.00283 1.12487 2.013431000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.95894 0.04106 Cosine: 0.997 > 0.970 Length: 1.003 GDIIS step was calculated using 2 of the last 12 vectors. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.631 Iteration 1 RMS(Cart)= 0.21672944 RMS(Int)= 0.00468153 Iteration 2 RMS(Cart)= 0.01113878 RMS(Int)= 0.00016414 Iteration 3 RMS(Cart)= 0.00004202 RMS(Int)= 0.00016370 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00016370 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.09137 -0.00100 -0.00006 -0.00140 -0.00146 3.08991 R2 3.01380 0.00168 -0.00011 -0.00031 -0.00042 3.01338 R3 3.06034 -0.00285 0.00003 -0.00011 -0.00008 3.06026 R4 2.78011 0.00049 -0.00005 -0.00098 -0.00103 2.77908 R5 3.09804 -0.00186 0.00000 -0.00166 -0.00166 3.09639 R6 3.03759 -0.00301 0.00001 -0.00121 -0.00121 3.03639 R7 3.04997 -0.00187 -0.00001 -0.00060 -0.00060 3.04937 R8 2.77708 0.00148 -0.00006 -0.00062 -0.00068 2.77641 R9 2.73568 -0.00093 -0.00005 -0.00280 -0.00286 2.73283 R10 1.82724 0.00483 -0.00018 0.00036 0.00018 1.82742 R11 1.82935 0.00421 -0.00016 -0.00000 -0.00017 1.82919 R12 1.82730 0.00465 -0.00018 -0.00020 -0.00038 1.82693 R13 2.62752 0.00604 0.00011 0.01131 0.01142 2.63894 R14 1.85730 0.00159 0.00047 -0.00245 -0.00197 1.85533 R15 2.67436 -0.00291 0.00008 -0.00257 -0.00249 2.67187 R16 1.82955 0.00012 0.00000 0.00047 0.00048 1.83003 R17 2.66904 -0.00179 -0.00016 0.00119 0.00123 2.67027 R18 2.70870 -0.00052 0.00011 -0.00378 -0.00367 2.70504 R19 2.32569 0.00867 0.00041 -0.00016 0.00025 2.32594 R20 2.55241 0.00454 -0.00019 0.00006 -0.00013 2.55228 R21 1.89907 0.00401 -0.00020 -0.00007 -0.00026 1.89881 R22 1.89524 0.00379 -0.00019 -0.00002 -0.00020 1.89503 R23 2.80642 -0.01845 -0.00115 -0.02673 -0.02788 2.77854 R24 2.72393 -0.00993 -0.00087 -0.00527 -0.00612 2.71781 R25 2.57681 -0.00295 -0.00015 -0.00603 -0.00615 2.57066 R26 2.54190 0.00966 -0.00037 0.00693 0.00655 2.54845 R27 2.50112 0.00380 0.00013 0.00213 0.00224 2.50336 R28 2.84973 0.00409 -0.00017 0.00766 0.00748 2.85721 R29 2.07205 -0.00042 0.00000 -0.00153 -0.00153 2.07052 R30 2.06335 0.00087 -0.00002 0.00281 0.00279 2.06614 R31 2.96628 -0.01154 -0.00176 -0.01293 -0.01448 2.95179 R32 2.07849 -0.00048 0.00009 -0.00128 -0.00119 2.07729 R33 2.94461 0.00130 0.00034 -0.00035 -0.00027 2.94434 R34 2.07304 0.00008 0.00001 0.00098 0.00099 2.07403 R35 2.94040 0.00136 -0.00002 -0.00179 -0.00195 2.93845 R36 2.08755 -0.00005 -0.00003 0.00061 0.00059 2.08814 R37 2.07445 0.00084 -0.00003 0.00101 0.00098 2.07543 R38 2.68932 0.00862 0.00008 0.00569 0.00575 2.69507 R39 2.57499 -0.00194 0.00008 -0.00293 -0.00284 2.57215 R40 2.03348 0.00504 -0.00023 0.00243 0.00220 2.03568 R41 2.03613 0.00419 -0.00022 0.00035 0.00013 2.03625 A1 1.76556 -0.00134 0.00013 0.00284 0.00297 1.76853 A2 1.84949 -0.00169 0.00011 -0.00361 -0.00351 1.84598 A3 1.93680 0.00133 -0.00005 0.00169 0.00164 1.93844 A4 1.76633 -0.00004 0.00000 0.00061 0.00062 1.76695 A5 2.08297 0.00066 -0.00006 0.00088 0.00082 2.08379 A6 2.03060 0.00051 -0.00009 -0.00241 -0.00249 2.02810 A7 1.73937 -0.00031 0.00005 -0.00092 -0.00087 1.73850 A8 1.76146 0.00018 0.00006 0.00019 0.00025 1.76171 A9 2.06550 -0.00205 0.00006 -0.00451 -0.00445 2.06105 A10 1.85018 0.00005 -0.00002 0.00366 0.00364 1.85382 A11 1.98680 0.00051 -0.00002 0.00072 0.00069 1.98749 A12 2.02319 0.00147 -0.00012 0.00116 0.00103 2.02422 A13 2.23848 0.00268 -0.00015 -0.01180 -0.01195 2.22653 A14 2.08967 0.00658 -0.00048 -0.00366 -0.00414 2.08553 A15 1.96046 0.00040 -0.00001 -0.00158 -0.00159 1.95887 A16 1.97790 -0.00020 0.00001 -0.00309 -0.00308 1.97483 A17 1.93632 -0.00129 0.00007 -0.00632 -0.00624 1.93008 A18 1.79827 0.01227 -0.00086 0.05921 0.05835 1.85661 A19 1.88181 0.00063 -0.00006 0.00042 0.00036 1.88217 A20 1.89837 -0.00207 -0.00064 -0.00392 -0.00431 1.89406 A21 2.07183 -0.00089 0.00005 -0.00256 -0.00252 2.06931 A22 2.12463 0.00081 -0.00005 0.00177 0.00170 2.12634 A23 2.08331 0.00007 0.00000 0.00007 0.00006 2.08337 A24 2.08943 -0.02193 -0.00401 -0.00559 -0.00965 2.07978 A25 2.11683 0.00905 0.00324 -0.01745 -0.01425 2.10258 A26 2.07619 0.01287 0.00074 0.02345 0.02424 2.10042 A27 2.11583 -0.00463 -0.00034 -0.00137 -0.00172 2.11410 A28 1.91083 -0.00383 0.00022 -0.00386 -0.00364 1.90718 A29 1.89507 0.00142 -0.00009 -0.00053 -0.00063 1.89443 A30 1.92574 -0.00047 0.00003 -0.00719 -0.00715 1.91858 A31 1.92592 0.00154 -0.00007 -0.00399 -0.00407 1.92185 A32 1.89540 0.00206 -0.00011 0.01431 0.01420 1.90960 A33 1.91101 -0.00074 0.00003 0.00111 0.00113 1.91214 A34 1.90079 -0.00034 0.00201 -0.04125 -0.03996 1.86083 A35 1.85245 0.00425 0.00088 -0.00674 -0.00693 1.84552 A36 1.91328 0.00259 -0.00003 0.04869 0.04843 1.96171 A37 2.03679 -0.00717 -0.00281 -0.01876 -0.02228 2.01451 A38 1.89176 -0.00033 0.00018 -0.00305 -0.00213 1.88963 A39 1.86639 0.00156 -0.00027 0.02741 0.02691 1.89330 A40 1.87261 0.00197 -0.00005 0.01245 0.01247 1.88508 A41 1.87885 -0.00194 0.00002 -0.00264 -0.00285 1.87600 A42 1.91910 -0.00089 0.00001 -0.01096 -0.01089 1.90821 A43 1.95205 0.00236 -0.00005 0.00024 0.00021 1.95226 A44 1.95231 -0.00251 0.00018 -0.00215 -0.00200 1.95031 A45 1.88763 0.00096 -0.00010 0.00269 0.00264 1.89027 A46 1.98816 -0.00328 -0.00173 0.01007 0.00823 1.99639 A47 1.95550 0.00313 0.00150 -0.00984 -0.00827 1.94723 A48 1.95490 -0.00031 -0.00020 0.00270 0.00252 1.95742 A49 1.80617 -0.00150 -0.00008 -0.00407 -0.00415 1.80202 A50 1.86711 0.00187 0.00031 -0.00178 -0.00140 1.86571 A51 1.88252 0.00009 0.00020 0.00249 0.00266 1.88518 A52 1.95519 0.00049 -0.00023 0.00046 0.00038 1.95557 A53 1.96094 -0.00180 0.00020 -0.01278 -0.01247 1.94847 A54 1.92791 0.00017 -0.00005 -0.00105 -0.00117 1.92674 A55 1.81565 -0.00004 -0.00018 -0.00183 -0.00243 1.81322 A56 1.91141 0.00034 0.00033 0.00923 0.00956 1.92097 A57 1.88857 0.00088 -0.00006 0.00660 0.00665 1.89522 A58 2.07467 -0.01106 -0.00147 -0.01001 -0.01149 2.06319 A59 2.13804 0.01535 0.00133 0.02520 0.02653 2.16457 A60 2.06987 -0.00425 0.00007 -0.01500 -0.01490 2.05497 A61 2.04377 -0.00096 -0.00008 -0.00214 -0.00226 2.04150 A62 2.10376 -0.00143 -0.00007 -0.00424 -0.00435 2.09941 A63 2.13553 0.00240 0.00015 0.00668 0.00674 2.14227 A64 2.12675 -0.00555 -0.00071 -0.01068 -0.01142 2.11533 A65 2.03876 0.00043 0.00057 -0.00465 -0.00417 2.03459 A66 2.11764 0.00511 0.00015 0.01515 0.01520 2.13284 A67 2.03810 -0.00090 0.00009 -0.00237 -0.00229 2.03581 A68 2.13493 0.00138 -0.00006 0.00418 0.00411 2.13904 A69 2.10971 -0.00049 -0.00002 -0.00196 -0.00198 2.10773 D1 -1.07782 0.00024 0.00002 -0.00855 -0.00852 -1.08634 D2 0.75851 -0.00075 0.00010 -0.00792 -0.00782 0.75070 D3 2.97781 -0.00043 0.00004 -0.01235 -0.01232 2.96549 D4 2.81658 -0.00189 0.00014 -0.01757 -0.01742 2.79916 D5 0.91486 0.00028 -0.00001 -0.01471 -0.01472 0.90015 D6 -1.33793 -0.00084 0.00015 -0.01263 -0.01248 -1.35041 D7 1.21944 0.00140 -0.00005 0.00986 0.00981 1.22926 D8 3.05522 -0.00054 0.00012 0.01212 0.01224 3.06746 D9 -0.94222 0.00065 -0.00002 0.01212 0.01211 -0.93012 D10 -3.00713 0.00001 0.00003 0.01083 0.01086 -2.99627 D11 1.38191 -0.00001 0.00002 0.00719 0.00721 1.38912 D12 -0.84488 -0.00075 0.00008 0.00849 0.00857 -0.83631 D13 -0.85948 -0.00077 0.00002 0.00011 0.00013 -0.85935 D14 0.96278 -0.00067 0.00010 0.00091 0.00101 0.96379 D15 -3.07589 0.00166 -0.00008 0.00585 0.00577 -3.07012 D16 -2.52132 0.00119 0.00008 0.02695 0.02703 -2.49429 D17 1.95576 0.00145 0.00001 0.02690 0.02691 1.98267 D18 -0.26715 -0.00035 0.00013 0.02205 0.02218 -0.24496 D19 -2.63283 0.00004 0.00020 -0.00665 -0.00646 -2.63928 D20 1.54667 -0.00041 0.00021 0.00084 0.00105 1.54772 D21 -0.54775 -0.00010 0.00021 0.00413 0.00434 -0.54341 D22 0.71424 0.00118 -0.00026 0.05554 0.05529 0.76953 D23 2.75713 -0.00077 -0.00055 0.05022 0.04968 2.80681 D24 -1.40779 0.00138 0.00070 0.04830 0.04898 -1.35881 D25 -1.55405 -0.00084 -0.00019 -0.03329 -0.03360 -1.58765 D26 2.69258 0.00008 0.00006 -0.02286 -0.02265 2.66994 D27 0.58191 0.00006 0.00003 -0.02186 -0.02186 0.56005 D28 -2.78496 0.00319 0.00154 0.02115 0.02219 -2.76277 D29 -0.57873 -0.00306 -0.00008 -0.03132 -0.03138 -0.61012 D30 1.43115 0.00228 0.00006 0.02085 0.02144 1.45260 D31 2.57417 0.00257 -0.00038 0.00678 0.00647 2.58064 D32 0.47050 -0.00025 -0.00030 0.00107 0.00087 0.47137 D33 -1.58209 0.00021 -0.00019 0.00540 0.00524 -1.57684 D34 0.05570 -0.00039 0.00008 -0.01015 -0.01005 0.04565 D35 -3.10265 0.00008 -0.00006 0.00936 0.00928 -3.09337 D36 3.10801 -0.00053 0.00009 -0.01957 -0.01947 3.08854 D37 -0.05034 -0.00005 -0.00006 -0.00006 -0.00014 -0.05048 D38 -2.92227 -0.00301 -0.00183 -0.03585 -0.03720 -2.95947 D39 1.26522 -0.00340 -0.00247 0.01803 0.01496 1.28018 D40 -0.84173 -0.00029 -0.00050 -0.00270 -0.00330 -0.84503 D41 0.26100 -0.00305 -0.00125 -0.04794 -0.04856 0.21244 D42 -1.83469 -0.00344 -0.00189 0.00595 0.00361 -1.83109 D43 2.34155 -0.00032 0.00008 -0.01478 -0.01466 2.32689 D44 -0.09050 0.00013 -0.00083 -0.00017 -0.00106 -0.09156 D45 3.08755 -0.00127 0.00029 -0.00645 -0.00613 3.08141 D46 3.01039 0.00009 -0.00128 0.01067 0.00936 3.01975 D47 -0.09475 -0.00130 -0.00016 0.00439 0.00429 -0.09046 D48 -3.13930 0.00047 -0.00037 0.01414 0.01378 -3.12552 D49 -0.00716 -0.00054 -0.00043 -0.00715 -0.00740 -0.01456 D50 0.04367 0.00125 0.00035 0.00281 0.00309 0.04676 D51 -3.10738 0.00025 0.00030 -0.01848 -0.01809 -3.12547 D52 -3.03077 -0.00059 0.00110 -0.00943 -0.00841 -3.03918 D53 0.07298 0.00025 -0.00021 -0.00372 -0.00393 0.06905 D54 3.12419 0.00027 0.00016 0.01423 0.01446 3.13866 D55 -0.00031 -0.00017 0.00031 -0.00555 -0.00526 -0.00557 D56 1.23789 -0.00231 0.00017 -0.14073 -0.14049 1.09740 D57 -2.98870 -0.00212 0.00013 -0.13613 -0.13608 -3.12478 D58 -0.86815 -0.00099 0.00008 -0.13402 -0.13395 -1.00210 D59 -2.96051 -0.00201 0.00015 -0.14625 -0.14602 -3.10652 D60 -0.90391 -0.00182 0.00011 -0.14164 -0.14161 -1.04552 D61 1.21664 -0.00068 0.00007 -0.13954 -0.13948 1.07717 D62 -0.86577 -0.00070 0.00007 -0.13838 -0.13822 -1.00399 D63 1.19083 -0.00051 0.00003 -0.13377 -0.13381 1.05702 D64 -2.97180 0.00062 -0.00001 -0.13167 -0.13168 -3.10348 D65 2.57635 0.00395 0.00107 0.03756 0.03860 2.61495 D66 0.44872 0.00294 0.00025 0.04676 0.04699 0.49570 D67 -1.53686 0.00275 -0.00006 0.04647 0.04638 -1.49047 D68 -1.58554 0.00212 0.00244 -0.03312 -0.03057 -1.61611 D69 2.57001 0.00111 0.00161 -0.02393 -0.02219 2.54782 D70 0.58444 0.00092 0.00130 -0.02421 -0.02279 0.56165 D71 0.53480 -0.00186 0.00081 -0.02829 -0.02767 0.50713 D72 -1.59284 -0.00287 -0.00001 -0.01910 -0.01929 -1.61213 D73 2.70477 -0.00306 -0.00033 -0.01938 -0.01989 2.68489 D74 -2.28362 0.00235 0.00005 0.04394 0.04400 -2.23962 D75 -0.16134 0.00042 0.00006 0.02762 0.02767 -0.13367 D76 1.85423 0.00156 0.00005 0.03840 0.03838 1.89261 D77 1.94670 -0.00019 0.00014 0.03028 0.03045 1.97715 D78 -2.21420 -0.00212 0.00014 0.01396 0.01411 -2.20009 D79 -0.19863 -0.00098 0.00013 0.02474 0.02483 -0.17381 D80 -0.21075 0.00076 0.00002 0.03097 0.03100 -0.17975 D81 1.91153 -0.00118 0.00002 0.01465 0.01466 1.92619 D82 -2.35608 -0.00004 0.00001 0.02543 0.02537 -2.33071 D83 -0.19630 0.00131 0.00097 -0.05556 -0.05461 -0.25091 D84 -2.31475 0.00172 0.00126 -0.04801 -0.04688 -2.36163 D85 1.93683 0.00097 0.00100 -0.06058 -0.05958 1.87725 D86 1.95305 -0.00189 -0.00036 -0.05139 -0.05182 1.90124 D87 -0.16540 -0.00148 -0.00007 -0.04384 -0.04409 -0.20949 D88 -2.19701 -0.00223 -0.00034 -0.05641 -0.05679 -2.25380 D89 -2.35571 -0.00043 0.00003 -0.05424 -0.05421 -2.40992 D90 1.80902 -0.00002 0.00032 -0.04670 -0.04648 1.76254 D91 -0.22258 -0.00077 0.00006 -0.05926 -0.05918 -0.28177 D92 3.10771 -0.00034 0.00007 -0.00864 -0.00857 3.09914 D93 -0.00200 -0.00007 -0.00004 -0.00330 -0.00330 -0.00530 D94 -0.05155 0.00012 -0.00009 0.01182 0.01182 -0.03973 D95 3.12193 0.00039 -0.00020 0.01717 0.01708 3.13902 D96 0.02691 -0.00041 -0.00023 -0.00992 -0.01011 0.01680 D97 3.13710 -0.00064 -0.00013 -0.01506 -0.01516 3.12195 D98 -3.10481 0.00067 -0.00017 0.01244 0.01240 -3.09241 D99 0.00538 0.00044 -0.00007 0.00730 0.00735 0.01273 Item Value Threshold Converged? Maximum Force 0.021928 0.002500 NO RMS Force 0.003718 0.001667 NO Maximum Displacement 0.808762 0.010000 NO RMS Displacement 0.220298 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.936940 0.000000 3 O 1.635110 1.638537 0.000000 4 O 1.594614 3.305668 2.498164 0.000000 5 O 1.619420 3.256755 2.595212 2.484331 0.000000 6 O 4.084626 1.606788 2.479013 4.645869 4.594399 7 O 3.478728 1.613657 2.508412 3.075458 4.050842 8 O 7.233373 7.960885 8.083977 5.935625 6.860692 9 O 6.086819 7.424594 7.098292 4.649555 6.239556 10 O 4.026208 4.387390 4.583745 2.817084 3.803574 11 O 1.470628 4.133097 2.562197 2.647156 2.624567 12 O 3.489845 1.469212 2.666535 3.925029 3.069661 13 O 8.031967 7.764612 8.441343 6.928123 7.395524 14 N 8.591880 7.494728 8.591917 8.250658 7.428557 15 N 5.897970 5.631718 6.277236 4.988335 5.173313 16 N 8.004505 7.271388 8.202997 7.272449 7.066340 17 C 2.627677 4.540585 3.855123 1.446149 2.915133 18 C 5.411489 5.589330 5.955959 4.207112 5.016237 19 C 3.858801 4.988295 4.734679 2.412648 3.996772 20 C 5.902565 6.724887 6.790085 4.692261 5.466686 21 C 5.120565 6.459955 6.184596 3.808380 5.019312 22 C 7.334359 6.893089 7.660896 6.404077 6.563534 23 C 7.549246 6.658123 7.654608 7.066368 6.468888 24 C 5.276745 4.831442 5.556176 4.709878 4.324828 25 C 6.205882 5.411597 6.325864 5.869556 5.079926 26 H 2.177809 3.521556 2.870028 3.363331 0.967029 27 H 4.197936 2.177519 2.576006 4.694841 5.014554 28 H 4.089752 2.153031 3.295162 3.525715 4.365657 29 H 7.701425 8.110522 8.420130 6.443804 7.227598 30 H 6.082496 7.742762 7.214737 4.720447 6.353854 31 H 9.506928 8.379124 9.506213 9.079433 8.376737 32 H 8.569287 7.360119 8.486600 8.410151 7.342243 33 H 3.097342 5.364343 4.440432 2.073559 3.639288 34 H 2.705652 4.719806 4.076684 2.089149 2.393329 35 H 6.068698 5.984964 6.451878 4.733793 5.875279 36 H 4.258353 5.154971 4.919754 2.672875 4.726237 37 H 5.927990 6.875922 6.914632 4.952300 5.218672 38 H 5.041457 6.781154 6.320158 3.960488 4.813751 39 H 4.207590 3.981683 4.545026 3.745362 3.270021 40 H 6.086777 5.160489 6.102714 6.028521 4.848745 6 7 8 9 10 6 O 0.000000 7 O 2.575617 0.000000 8 O 9.491946 7.151384 0.000000 9 O 8.871157 6.541717 2.610298 0.000000 10 O 5.931486 3.707430 3.580273 3.485002 0.000000 11 O 4.950621 4.732095 8.224645 6.769116 5.290865 12 O 2.579011 2.615250 7.753836 7.654232 4.324159 13 O 9.174936 7.007234 2.880145 5.155873 4.111788 14 N 8.597701 7.524247 6.881272 8.747434 6.108460 15 N 7.110209 5.113417 3.347519 4.754089 2.312350 16 N 8.577844 6.885864 4.773333 6.819566 4.683733 17 C 5.992702 4.228596 4.833540 3.488802 2.381849 18 C 7.103814 4.827422 2.488208 3.355831 1.413046 19 C 6.479065 4.267343 3.568233 2.465857 1.431443 20 C 8.290734 6.065101 1.396464 2.457327 2.373638 21 C 7.989055 5.785853 2.442232 1.413891 2.411841 22 C 8.295466 6.316014 3.502147 5.507113 3.658895 23 C 7.903709 6.546514 5.627082 7.408296 4.794857 24 C 6.294371 4.679264 4.522500 5.605898 2.584502 25 C 6.717426 5.482086 5.566234 6.910001 3.936445 26 H 4.644254 4.612897 7.719474 7.174345 4.707257 27 H 0.967964 2.750149 9.794779 8.942272 6.258949 28 H 3.176239 0.966768 6.682805 6.404345 3.368923 29 H 9.618083 7.292833 0.981799 3.519147 3.840360 30 H 9.155186 6.935548 3.463887 0.968411 4.105168 31 H 9.460976 8.303596 7.166677 9.217271 6.788431 32 H 8.362456 7.587437 7.652030 9.366962 6.528116 33 H 6.707950 5.029828 5.220901 3.393432 3.338565 34 H 6.230153 4.708875 4.892247 3.971547 2.604147 35 H 7.396493 4.964658 2.563469 3.428544 2.094944 36 H 6.511584 4.148979 3.934728 2.457222 2.072145 37 H 8.475507 6.461656 2.082019 3.276217 2.806072 38 H 8.326114 6.334302 3.071572 2.070633 3.067955 39 H 5.514745 3.970992 4.818041 5.389270 2.133986 40 H 6.355166 5.535544 6.516716 7.670953 4.541965 11 12 13 14 15 11 O 0.000000 12 O 4.775391 0.000000 13 O 9.318485 7.225838 0.000000 14 N 9.954500 6.283366 4.557812 0.000000 15 N 7.238752 5.025820 2.292823 4.057693 0.000000 16 N 9.377916 6.368455 2.278376 2.280763 2.385942 17 C 3.419337 4.851840 6.256576 8.069608 4.513290 18 C 6.654141 5.341314 2.745924 5.526805 1.470343 19 C 4.839828 5.215539 4.994652 7.457054 3.552041 20 C 6.928426 6.494270 3.144434 6.375128 2.563933 21 C 5.936709 6.514558 4.615213 7.657252 3.726482 22 C 8.675015 6.205952 1.230835 3.535658 1.438203 23 C 8.924559 5.569203 3.469547 1.350609 2.707710 24 C 6.649893 3.973362 3.523048 3.614050 1.360335 25 C 7.569519 4.277586 4.019544 2.408527 2.370967 26 H 2.841108 3.181157 8.125363 7.684054 5.876753 27 H 4.884471 3.413074 9.666405 9.424048 7.653251 28 H 5.448046 2.643752 6.236134 6.721504 4.421833 29 H 8.797926 7.789829 1.984171 6.214721 3.011019 30 H 6.560679 8.060851 6.090098 9.548902 5.573003 31 H 10.881057 7.211314 4.628296 1.004805 4.610756 32 H 9.902264 6.048859 5.468745 1.002808 4.675119 33 H 3.438709 5.814379 7.021688 9.103008 5.460737 34 H 3.488802 4.732024 6.191874 7.603707 4.341242 35 H 7.313955 5.883018 2.602200 5.929350 2.093690 36 H 5.174128 5.623796 5.362627 8.106789 4.157255 37 H 6.921100 6.454005 3.392856 5.981212 2.612837 38 H 5.677367 6.769711 5.307375 8.003768 4.307846 39 H 5.581259 3.212327 4.366822 4.532014 2.078948 40 H 7.406143 3.849511 5.096705 2.699575 3.348748 16 17 18 19 20 16 N 0.000000 17 C 6.862222 0.000000 18 C 3.724852 3.554892 0.000000 19 C 5.929529 1.511973 2.308851 0.000000 20 C 4.498523 3.600343 1.562021 2.451264 0.000000 21 C 5.912451 2.543159 2.443579 1.558077 1.554961 22 C 1.348581 5.873054 2.508236 4.790343 3.260006 23 C 1.324722 6.814217 4.177445 6.130915 5.059548 24 C 2.755342 4.468028 2.457816 3.921209 3.497027 25 C 2.415070 5.728261 3.716686 5.276957 4.678772 26 H 7.586980 3.850678 5.869788 4.959665 6.323109 27 H 9.252944 6.111762 7.481548 6.632016 8.622706 28 H 6.047727 4.441034 4.287620 4.198182 5.663765 29 H 4.024477 5.460747 2.521943 4.152800 1.920195 30 H 7.690690 3.521983 4.189918 2.872130 3.244896 31 H 2.450462 8.844868 6.050762 8.119454 6.842696 32 H 3.206342 8.341080 6.132555 7.886761 7.017861 33 H 7.816002 1.095672 4.374118 2.150799 4.138813 34 H 6.566872 1.093354 3.647755 2.140176 3.564412 35 H 3.962257 4.207964 1.099257 2.788988 2.176394 36 H 6.483013 2.172593 2.813985 1.097529 3.104731 37 H 4.325350 3.814002 2.159700 3.025516 1.104996 38 H 6.420145 2.533851 3.242605 2.192691 2.170910 39 H 3.830928 3.631978 2.605624 3.372084 3.589753 40 H 3.391537 6.047070 4.581659 5.840026 5.524338 21 22 23 24 25 21 C 0.000000 22 C 4.683688 0.000000 23 C 6.325019 2.328235 0.000000 24 C 4.389370 2.428120 2.372259 0.000000 25 C 5.691953 2.793644 1.426169 1.361122 0.000000 26 H 5.934520 7.219626 6.853225 4.887764 5.437338 27 H 8.176562 8.867226 8.665351 6.948398 7.488873 28 H 5.621311 5.526160 5.749933 4.043258 4.794083 29 H 3.254393 2.794166 5.016183 4.288400 5.175789 30 H 1.943160 6.399564 8.212327 6.309106 7.624210 31 H 8.216336 3.797882 2.032608 4.402189 3.312185 32 H 8.201492 4.378254 2.063589 3.967150 2.626833 33 H 2.784331 6.763053 7.835421 5.514323 6.782408 34 H 2.778082 5.695255 6.403236 4.108421 5.265030 35 H 2.940504 2.693628 4.619309 3.227575 4.373159 36 H 2.169404 5.292959 6.778186 4.650031 5.999637 37 H 2.168309 3.288012 4.730289 3.269334 4.306118 38 H 1.098269 5.289279 6.716255 4.765297 5.997846 39 H 4.103271 3.385088 3.377307 1.077235 2.139127 40 H 6.386062 3.871029 2.202058 2.124654 1.077539 26 27 28 29 30 26 H 0.000000 27 H 5.124508 0.000000 28 H 4.959007 3.512680 0.000000 29 H 8.052912 9.982826 6.710592 0.000000 30 H 7.264974 9.162682 6.920597 4.411027 0.000000 31 H 8.663361 10.271081 7.457051 6.404174 10.057863 32 H 7.475939 9.239253 6.839056 7.050071 10.125694 33 H 4.495141 6.705970 5.343272 5.976304 3.126018 34 H 3.265219 6.483385 4.850850 5.471440 4.030048 35 H 6.750716 7.703967 4.357889 2.466927 4.341984 36 H 5.690239 6.533207 4.125430 4.509641 2.843388 37 H 5.981088 8.891422 6.072201 2.428339 3.897496 38 H 5.660137 8.531535 6.258332 3.909259 2.164117 39 H 3.878687 6.136161 3.507220 4.791263 5.977470 40 H 5.022686 7.199230 4.941250 6.191801 8.316411 31 32 33 34 35 31 H 0.000000 32 H 1.733082 0.000000 33 H 9.859271 9.393695 0.000000 34 H 8.414412 7.820150 1.788282 0.000000 35 H 6.334038 6.609663 4.935923 4.514368 0.000000 36 H 8.721809 8.569334 2.524380 3.067722 2.880164 37 H 6.492829 6.566525 4.392392 3.449620 3.027136 38 H 8.608107 8.483174 2.582007 2.455351 3.923026 39 H 5.384844 4.731951 4.708307 3.254526 3.469171 40 H 3.698032 2.497105 7.109255 5.502280 5.289855 36 37 38 39 40 36 H 0.000000 37 H 3.898219 0.000000 38 H 2.971080 2.265885 0.000000 39 H 4.151463 3.388755 4.388666 0.000000 40 H 6.593226 5.077864 6.588851 2.486433 0.000000 Framework group C1[X(C9H15N3O11P2)] Deg. of freedom 114 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.225324 0.731669 0.857942 2 15 0 2.972040 -1.683201 -0.794289 3 8 0 3.802555 -0.437230 -0.129006 4 8 0 2.156763 1.441757 -0.089025 5 8 0 2.258051 -0.022981 1.915017 6 8 0 4.194345 -2.514028 -1.424736 7 8 0 2.245997 -0.942026 -2.030174 8 8 0 -3.635326 2.726387 -0.270891 9 8 0 -1.528752 4.219953 -0.652023 10 8 0 -0.577754 0.872940 -0.456209 11 8 0 4.320894 1.526459 1.433078 12 8 0 2.100550 -2.479200 0.080625 13 8 0 -4.589932 0.077235 -0.875835 14 7 0 -3.921535 -4.035948 0.970409 15 7 0 -2.474618 -0.410646 -0.137963 16 7 0 -4.249275 -1.999735 -0.003399 17 6 0 1.113121 2.252736 0.497890 18 6 0 -1.983164 0.895419 -0.601186 19 6 0 -0.105067 2.222797 -0.397199 20 6 0 -2.474565 2.127695 0.223392 21 6 0 -1.262107 3.099716 0.168377 22 6 0 -3.847205 -0.767749 -0.376524 23 6 0 -3.430443 -2.823804 0.633242 24 6 0 -1.652114 -1.256545 0.539129 25 6 0 -2.085977 -2.476593 0.958533 26 1 0 2.754363 -0.569667 2.539480 27 1 0 4.796954 -1.966324 -1.948030 28 1 0 1.355725 -1.294895 -2.162606 29 1 0 -4.250447 1.994639 -0.494720 30 1 0 -0.985215 4.956035 -0.334894 31 1 0 -4.858283 -4.269264 0.691662 32 1 0 -3.352365 -4.732578 1.413553 33 1 0 1.483289 3.279285 0.596227 34 1 0 0.848735 1.862909 1.484582 35 1 0 -2.294274 1.029494 -1.646939 36 1 0 0.127177 2.571117 -1.411746 37 1 0 -2.593287 1.788307 1.268253 38 1 0 -1.025176 3.422113 1.191176 39 1 0 -0.640486 -0.921622 0.696835 40 1 0 -1.423177 -3.148425 1.478560 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2472582 0.1311053 0.0965355 413 basis functions, 808 primitive gaussians, 413 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2889.0917976586 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -2026.55107838 A.U. after 13 cycles Convg = 0.3265D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.021034816 RMS 0.002888650 Step number 13 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.60D-01 RLast= 5.00D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00254 0.00346 0.00907 0.01209 0.01355 Eigenvalues --- 0.01689 0.02060 0.02358 0.02435 0.02578 Eigenvalues --- 0.02611 0.02651 0.02871 0.02910 0.03237 Eigenvalues --- 0.03265 0.03292 0.03784 0.04041 0.04282 Eigenvalues --- 0.05099 0.05182 0.05235 0.05300 0.05351 Eigenvalues --- 0.05446 0.05482 0.05525 0.05701 0.05723 Eigenvalues --- 0.05854 0.06095 0.06132 0.06783 0.06950 Eigenvalues --- 0.07878 0.08507 0.11138 0.11663 0.13786 Eigenvalues --- 0.13866 0.14023 0.14570 0.14632 0.14867 Eigenvalues --- 0.14951 0.15953 0.15984 0.15999 0.15999 Eigenvalues --- 0.16001 0.16007 0.16050 0.16121 0.16203 Eigenvalues --- 0.16802 0.17533 0.19155 0.19722 0.20717 Eigenvalues --- 0.21370 0.21534 0.21963 0.22103 0.22226 Eigenvalues --- 0.22570 0.24480 0.24624 0.24939 0.24995 Eigenvalues --- 0.25437 0.26869 0.27235 0.27750 0.28976 Eigenvalues --- 0.29565 0.33681 0.33991 0.34212 0.34279 Eigenvalues --- 0.34350 0.34692 0.38192 0.38498 0.41131 Eigenvalues --- 0.42002 0.43857 0.47518 0.48927 0.49465 Eigenvalues --- 0.50226 0.51133 0.52014 0.53354 0.55678 Eigenvalues --- 0.56581 0.61013 0.61084 0.62330 0.66600 Eigenvalues --- 0.67617 0.73828 0.77085 0.77253 0.87581 Eigenvalues --- 0.92129 0.93679 0.94228 0.98325 0.98614 Eigenvalues --- 0.99929 1.00254 1.11248 1.860801000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.344 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.08754 -0.14489 0.05735 Cosine: 0.971 > 0.840 Length: 0.957 GDIIS step was calculated using 3 of the last 13 vectors. Maximum step size ( 0.707) exceeded in Quadratic search. -- Step size scaled by 0.955 Iteration 1 RMS(Cart)= 0.27405382 RMS(Int)= 0.00780117 Iteration 2 RMS(Cart)= 0.01822500 RMS(Int)= 0.00035794 Iteration 3 RMS(Cart)= 0.00013675 RMS(Int)= 0.00035564 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00035564 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.08991 -0.00020 -0.00025 -0.00177 -0.00202 3.08789 R2 3.01338 0.00122 -0.00027 -0.00086 -0.00113 3.01226 R3 3.06026 -0.00271 0.00005 -0.00129 -0.00123 3.05903 R4 2.77908 0.00114 -0.00019 -0.00021 -0.00040 2.77868 R5 3.09639 -0.00045 -0.00013 -0.00095 -0.00109 3.09530 R6 3.03639 -0.00285 -0.00009 -0.00218 -0.00226 3.03413 R7 3.04937 -0.00192 -0.00007 -0.00180 -0.00187 3.04750 R8 2.77641 0.00322 -0.00018 0.00201 0.00184 2.77824 R9 2.73283 0.00002 -0.00035 -0.00303 -0.00338 2.72944 R10 1.82742 0.00473 -0.00036 0.00296 0.00260 1.83002 R11 1.82919 0.00443 -0.00036 0.00267 0.00231 1.83150 R12 1.82693 0.00512 -0.00040 0.00314 0.00273 1.82966 R13 2.63894 -0.00324 0.00119 -0.00601 -0.00482 2.63411 R14 1.85533 -0.00034 0.00083 0.00143 0.00226 1.85760 R15 2.67187 -0.00108 -0.00003 -0.00199 -0.00202 2.66985 R16 1.83003 -0.00028 0.00005 -0.00015 -0.00010 1.82993 R17 2.67027 -0.00034 -0.00024 -0.00221 -0.00223 2.66804 R18 2.70504 0.00046 -0.00008 -0.00140 -0.00156 2.70348 R19 2.32594 0.00724 0.00088 0.00570 0.00658 2.33253 R20 2.55228 0.00511 -0.00042 0.00272 0.00230 2.55459 R21 1.89881 0.00414 -0.00044 0.00251 0.00207 1.90088 R22 1.89503 0.00388 -0.00041 0.00235 0.00194 1.89697 R23 2.77854 -0.00137 -0.00476 -0.00683 -0.01159 2.76695 R24 2.71781 -0.00586 -0.00236 -0.00917 -0.01142 2.70639 R25 2.57066 0.00284 -0.00083 0.00252 0.00178 2.57244 R26 2.54845 0.00577 -0.00024 0.00490 0.00465 2.55310 R27 2.50336 0.00183 0.00046 0.00215 0.00252 2.50589 R28 2.85721 0.00098 0.00026 0.00213 0.00238 2.85960 R29 2.07052 0.00006 -0.00013 -0.00093 -0.00106 2.06946 R30 2.06614 -0.00004 0.00020 0.00154 0.00174 2.06788 R31 2.95179 -0.00742 -0.00492 -0.01255 -0.01707 2.93472 R32 2.07729 -0.00060 0.00009 -0.00028 -0.00019 2.07710 R33 2.94434 0.00012 0.00069 -0.00498 -0.00470 2.93964 R34 2.07403 -0.00025 0.00010 0.00060 0.00070 2.07473 R35 2.93845 0.00307 -0.00021 0.00885 0.00852 2.94697 R36 2.08814 -0.00076 -0.00000 -0.00145 -0.00146 2.08668 R37 2.07543 0.00044 0.00002 0.00139 0.00141 2.07684 R38 2.69507 0.00515 0.00064 0.00531 0.00587 2.70093 R39 2.57215 0.00055 -0.00006 -0.00080 -0.00086 2.57128 R40 2.03568 0.00282 -0.00031 0.00267 0.00237 2.03804 R41 2.03625 0.00405 -0.00045 0.00350 0.00305 2.03930 A1 1.76853 -0.00353 0.00053 -0.01377 -0.01329 1.75524 A2 1.84598 -0.00136 -0.00006 -0.00831 -0.00844 1.83754 A3 1.93844 0.00204 0.00003 0.01097 0.01102 1.94945 A4 1.76695 -0.00079 0.00005 -0.00609 -0.00611 1.76084 A5 2.08379 0.00198 -0.00006 0.01120 0.01116 2.09495 A6 2.02810 0.00068 -0.00039 0.00138 0.00101 2.02911 A7 1.73850 0.00043 0.00004 0.00329 0.00333 1.74184 A8 1.76171 -0.00023 0.00014 -0.00142 -0.00128 1.76043 A9 2.06105 -0.00141 -0.00024 -0.00828 -0.00852 2.05253 A10 1.85382 -0.00046 0.00027 0.00001 0.00028 1.85410 A11 1.98749 0.00041 0.00002 0.00249 0.00251 1.99000 A12 2.02422 0.00114 -0.00016 0.00387 0.00370 2.02792 A13 2.22653 0.00196 -0.00131 -0.00361 -0.00493 2.22161 A14 2.08553 0.00890 -0.00136 0.01775 0.01639 2.10191 A15 1.95887 0.00071 -0.00016 0.00170 0.00154 1.96041 A16 1.97483 0.00033 -0.00023 -0.00073 -0.00096 1.97386 A17 1.93008 0.00052 -0.00037 0.00365 0.00328 1.93335 A18 1.85661 -0.00402 0.00306 -0.01200 -0.00894 1.84768 A19 1.88217 0.00109 -0.00009 0.00392 0.00383 1.88600 A20 1.89406 0.00145 -0.00172 0.01922 0.01671 1.91077 A21 2.06931 -0.00056 -0.00010 -0.00277 -0.00288 2.06643 A22 2.12634 0.00045 0.00003 0.00171 0.00173 2.12807 A23 2.08337 0.00011 0.00001 0.00080 0.00080 2.08417 A24 2.07978 -0.02103 -0.00928 -0.03523 -0.04551 2.03428 A25 2.10258 0.01689 0.00565 0.02575 0.03021 2.13278 A26 2.10042 0.00414 0.00360 0.01170 0.01447 2.11489 A27 2.11410 -0.00354 -0.00086 -0.00582 -0.00682 2.10728 A28 1.90718 -0.00570 0.00016 -0.02313 -0.02302 1.88417 A29 1.89443 0.00226 -0.00024 0.01322 0.01309 1.90752 A30 1.91858 0.00114 -0.00054 -0.00733 -0.00800 1.91058 A31 1.92185 0.00240 -0.00049 0.01308 0.01262 1.93447 A32 1.90960 0.00064 0.00095 0.00152 0.00228 1.91188 A33 1.91214 -0.00073 0.00016 0.00261 0.00273 1.91486 A34 1.86083 0.00647 0.00091 -0.00452 -0.00384 1.85699 A35 1.84552 0.00011 0.00129 -0.00768 -0.00700 1.83852 A36 1.96171 -0.00092 0.00398 -0.00246 0.00160 1.96331 A37 2.01451 -0.00540 -0.00780 -0.00257 -0.01007 2.00444 A38 1.88963 -0.00108 0.00020 -0.00299 -0.00250 1.88712 A39 1.89330 0.00082 0.00167 0.01948 0.02109 1.91438 A40 1.88508 -0.00039 0.00093 -0.01101 -0.00994 1.87513 A41 1.87600 -0.00148 -0.00020 0.00001 -0.00110 1.87490 A42 1.90821 0.00040 -0.00089 -0.00100 -0.00152 1.90669 A43 1.95226 0.00330 -0.00009 0.01050 0.01092 1.96318 A44 1.95031 -0.00181 0.00021 -0.00342 -0.00351 1.94680 A45 1.89027 -0.00005 0.00000 0.00482 0.00488 1.89515 A46 1.99639 -0.00344 -0.00296 0.00849 0.00561 2.00200 A47 1.94723 0.00127 0.00248 -0.01338 -0.01059 1.93664 A48 1.95742 0.00023 -0.00022 -0.00020 -0.00054 1.95688 A49 1.80202 0.00157 -0.00051 -0.00031 -0.00164 1.80038 A50 1.86571 0.00018 0.00054 0.00464 0.00552 1.87123 A51 1.88518 0.00040 0.00065 0.00107 0.00192 1.88709 A52 1.95557 -0.00076 -0.00047 -0.00424 -0.00415 1.95142 A53 1.94847 0.00053 -0.00062 -0.00858 -0.00903 1.93943 A54 1.92674 -0.00006 -0.00021 0.00116 0.00070 1.92744 A55 1.81322 -0.00121 -0.00058 -0.00132 -0.00328 1.80994 A56 1.92097 0.00120 0.00149 0.00738 0.00905 1.93002 A57 1.89522 0.00029 0.00044 0.00592 0.00692 1.90215 A58 2.06319 -0.00667 -0.00406 -0.00743 -0.01178 2.05140 A59 2.16457 0.00584 0.00503 0.00841 0.01315 2.17772 A60 2.05497 0.00087 -0.00110 0.00026 -0.00094 2.05403 A61 2.04150 -0.00073 -0.00035 -0.00234 -0.00264 2.03886 A62 2.09941 -0.00064 -0.00051 -0.00255 -0.00302 2.09639 A63 2.14227 0.00137 0.00087 0.00486 0.00553 2.14780 A64 2.11533 -0.00301 -0.00246 -0.00740 -0.00979 2.10555 A65 2.03459 0.00166 0.00085 0.00643 0.00722 2.04181 A66 2.13284 0.00135 0.00158 0.00130 0.00280 2.13564 A67 2.03581 0.00011 -0.00001 0.00026 0.00015 2.03596 A68 2.13904 0.00043 0.00022 0.00355 0.00381 2.14285 A69 2.10773 -0.00054 -0.00022 -0.00368 -0.00385 2.10388 D1 -1.08634 0.00216 -0.00066 0.03428 0.03357 -1.05278 D2 0.75070 -0.00031 -0.00044 0.02057 0.02019 0.77089 D3 2.96549 0.00090 -0.00095 0.02357 0.02263 2.98812 D4 2.79916 -0.00264 -0.00115 -0.03087 -0.03197 2.76719 D5 0.90015 0.00000 -0.00125 -0.01655 -0.01784 0.88231 D6 -1.35041 -0.00163 -0.00073 -0.02099 -0.02172 -1.37213 D7 1.22926 0.00267 0.00071 0.02422 0.02490 1.25416 D8 3.06746 -0.00180 0.00128 0.00492 0.00623 3.07368 D9 -0.93012 0.00062 0.00098 0.01553 0.01651 -0.91361 D10 -2.99627 0.00010 0.00096 0.01045 0.01141 -2.98486 D11 1.38912 0.00053 0.00064 0.00992 0.01057 1.39969 D12 -0.83631 0.00015 0.00089 0.01143 0.01231 -0.82400 D13 -0.85935 -0.00027 0.00006 0.00121 0.00127 -0.85808 D14 0.96379 -0.00049 0.00030 0.00082 0.00111 0.96490 D15 -3.07012 0.00094 0.00031 0.00774 0.00805 -3.06206 D16 -2.49429 0.00143 0.00244 0.03426 0.03670 -2.45759 D17 1.98267 0.00118 0.00227 0.03121 0.03348 2.01615 D18 -0.24496 0.00017 0.00213 0.02499 0.02712 -0.21784 D19 -2.63928 0.00173 -0.00013 0.09502 0.09477 -2.54451 D20 1.54772 0.00083 0.00052 0.08490 0.08543 1.63315 D21 -0.54341 -0.00033 0.00081 0.07800 0.07892 -0.46449 D22 0.76953 -0.00103 0.00408 0.05027 0.05464 0.82417 D23 2.80681 -0.00042 0.00299 0.04611 0.04878 2.85559 D24 -1.35881 0.00117 0.00557 0.03775 0.04334 -1.31547 D25 -1.58765 -0.00104 -0.00321 -0.04321 -0.04693 -1.63458 D26 2.66994 0.00062 -0.00176 -0.03332 -0.03449 2.63545 D27 0.56005 -0.00007 -0.00176 -0.03585 -0.03768 0.52236 D28 -2.76277 0.00303 0.00511 0.02902 0.03447 -2.72830 D29 -0.61012 0.00022 -0.00279 0.01942 0.01700 -0.59312 D30 1.45260 0.00079 0.00191 0.03690 0.03904 1.49164 D31 2.58064 0.00198 -0.00027 -0.05965 -0.06011 2.52053 D32 0.47137 -0.00089 -0.00056 -0.06599 -0.06693 0.40445 D33 -1.57684 -0.00022 0.00003 -0.07118 -0.07129 -1.64813 D34 0.04565 0.00009 -0.00066 -0.01098 -0.01161 0.03404 D35 -3.09337 -0.00025 0.00064 0.00242 0.00303 -3.09034 D36 3.08854 0.00006 -0.00145 -0.01415 -0.01556 3.07298 D37 -0.05048 -0.00028 -0.00014 -0.00075 -0.00092 -0.05140 D38 -2.95947 -0.00187 -0.00697 0.05168 0.04451 -2.91496 D39 1.28018 -0.00332 -0.00396 0.06587 0.06148 1.34167 D40 -0.84503 0.00012 -0.00134 0.04457 0.04288 -0.80214 D41 0.21244 -0.00181 -0.00670 -0.03242 -0.03868 0.17376 D42 -1.83109 -0.00327 -0.00369 -0.01824 -0.02171 -1.85279 D43 2.32689 0.00017 -0.00106 -0.03954 -0.04031 2.28658 D44 -0.09156 0.00023 -0.00184 0.01281 0.01203 -0.07953 D45 3.08141 -0.00134 0.00011 -0.02938 -0.02754 3.05387 D46 3.01975 0.00041 -0.00192 0.09706 0.09460 3.11435 D47 -0.09046 -0.00116 0.00002 0.05487 0.05503 -0.03543 D48 -3.12552 0.00029 0.00036 0.03946 0.04172 -3.08380 D49 -0.01456 0.00013 -0.00153 0.05180 0.05188 0.03732 D50 0.04676 0.00078 0.00100 -0.04483 -0.04424 0.00252 D51 -3.12547 0.00062 -0.00089 -0.03250 -0.03407 3.12364 D52 -3.03918 -0.00085 0.00162 -0.07211 -0.07001 -3.10919 D53 0.06905 0.00056 -0.00077 -0.02757 -0.02781 0.04124 D54 3.13866 -0.00033 0.00154 0.00338 0.00477 -3.13975 D55 -0.00557 0.00002 0.00022 -0.01039 -0.01035 -0.01592 D56 1.09740 -0.00176 -0.01139 -0.16661 -0.17753 0.91987 D57 -3.12478 -0.00190 -0.01111 -0.16741 -0.17883 2.97957 D58 -1.00210 -0.00090 -0.01102 -0.15612 -0.16717 -1.16926 D59 -3.10652 -0.00105 -0.01189 -0.15672 -0.16822 3.00844 D60 -1.04552 -0.00118 -0.01160 -0.15752 -0.16952 -1.21504 D61 1.07717 -0.00019 -0.01152 -0.14623 -0.15786 0.91931 D62 -1.00399 -0.00005 -0.01140 -0.14437 -0.15535 -1.15934 D63 1.05702 -0.00018 -0.01111 -0.14517 -0.15665 0.90037 D64 -3.10348 0.00081 -0.01103 -0.13388 -0.14498 3.03472 D65 2.61495 0.00031 0.00550 0.01921 0.02453 2.63949 D66 0.49570 -0.00041 0.00446 0.03117 0.03558 0.53128 D67 -1.49047 -0.00162 0.00374 0.02829 0.03199 -1.45848 D68 -1.61611 0.00537 0.00260 0.00688 0.00954 -1.60657 D69 2.54782 0.00465 0.00156 0.01884 0.02058 2.56841 D70 0.56165 0.00345 0.00084 0.01597 0.01700 0.57864 D71 0.50713 0.00089 -0.00060 0.01611 0.01540 0.52253 D72 -1.61213 0.00017 -0.00164 0.02808 0.02645 -1.58568 D73 2.68489 -0.00104 -0.00235 0.02520 0.02286 2.70775 D74 -2.23962 0.00093 0.00379 0.09897 0.10269 -2.13693 D75 -0.13367 0.00042 0.00243 0.08561 0.08773 -0.04594 D76 1.89261 0.00067 0.00331 0.09512 0.09815 1.99076 D77 1.97715 0.00043 0.00283 0.10638 0.10927 2.08641 D78 -2.20009 -0.00008 0.00148 0.09302 0.09431 -2.10578 D79 -0.17381 0.00017 0.00235 0.10253 0.10473 -0.06908 D80 -0.17975 0.00057 0.00263 0.10036 0.10289 -0.07686 D81 1.92619 0.00006 0.00127 0.08700 0.08793 2.01413 D82 -2.33071 0.00031 0.00214 0.09651 0.09836 -2.23235 D83 -0.25091 0.00092 -0.00251 -0.08312 -0.08569 -0.33660 D84 -2.36163 0.00229 -0.00125 -0.07272 -0.07410 -2.43574 D85 1.87725 0.00139 -0.00287 -0.08318 -0.08597 1.79128 D86 1.90124 -0.00155 -0.00510 -0.08034 -0.08566 1.81558 D87 -0.20949 -0.00018 -0.00384 -0.06994 -0.07407 -0.28356 D88 -2.25380 -0.00108 -0.00546 -0.08041 -0.08594 -2.33973 D89 -2.40992 -0.00048 -0.00447 -0.07485 -0.07945 -2.48937 D90 1.76254 0.00089 -0.00321 -0.06445 -0.06786 1.69468 D91 -0.28177 -0.00001 -0.00483 -0.07492 -0.07973 -0.36150 D92 3.09914 0.00012 -0.00057 0.00746 0.00661 3.10574 D93 -0.00530 0.00022 -0.00035 0.00329 0.00302 -0.00228 D94 -0.03973 -0.00024 0.00079 0.02168 0.02221 -0.01752 D95 3.13902 -0.00015 0.00101 0.01750 0.01862 -3.12555 D96 0.01680 -0.00005 -0.00133 0.00729 0.00626 0.02306 D97 3.12195 -0.00012 -0.00154 0.01155 0.00994 3.13189 D98 -3.09241 0.00012 0.00067 -0.00582 -0.00453 -3.09694 D99 0.01273 0.00005 0.00046 -0.00157 -0.00085 0.01188 Item Value Threshold Converged? Maximum Force 0.021035 0.002500 NO RMS Force 0.002889 0.001667 NO Maximum Displacement 1.228496 0.010000 NO RMS Displacement 0.281043 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.931897 0.000000 3 O 1.634042 1.637961 0.000000 4 O 1.594018 3.263476 2.483221 0.000000 5 O 1.618768 3.246312 2.585536 2.477124 0.000000 6 O 4.083329 1.605590 2.481147 4.621236 4.573281 7 O 3.477529 1.612667 2.505877 3.041642 4.061778 8 O 7.051419 7.515010 7.809228 5.859618 6.503707 9 O 6.143349 7.236361 7.087474 4.719963 6.144144 10 O 3.853207 4.015325 4.303919 2.678954 3.645043 11 O 1.470416 4.139131 2.570731 2.655023 2.624646 12 O 3.469353 1.470183 2.660034 3.853650 3.038838 13 O 7.686743 7.071494 7.928526 6.702794 6.973491 14 N 8.130663 6.615493 7.862225 7.980686 7.009595 15 N 5.534361 4.944215 5.743775 4.758468 4.765772 16 N 7.595666 6.468276 7.574776 7.026461 6.630496 17 C 2.638053 4.480360 3.840198 1.444360 2.913122 18 C 5.192931 5.105310 5.614515 4.074380 4.733699 19 C 3.823926 4.817079 4.649286 2.392402 3.916650 20 C 5.682761 6.262205 6.473826 4.566024 5.112643 21 C 5.067497 6.209051 6.066628 3.790994 4.849413 22 C 6.960970 6.161009 7.102386 6.171236 6.134833 23 C 7.101995 5.795773 6.957571 6.799230 6.038684 24 C 4.843703 4.024346 4.902535 4.437677 3.910271 25 C 5.743082 4.524302 5.599131 5.592565 4.667193 26 H 2.179237 3.536705 2.872485 3.359222 0.968403 27 H 4.200613 2.176693 2.578037 4.687129 4.998756 28 H 4.067379 2.155387 3.285384 3.451429 4.359300 29 H 7.471757 7.599284 8.083741 6.347164 6.820316 30 H 6.256628 7.683515 7.336387 4.879358 6.365046 31 H 9.054122 7.516061 8.793922 8.814282 7.949579 32 H 8.099388 6.472787 7.729598 8.138198 6.953787 33 H 3.156753 5.328299 4.465800 2.081020 3.688688 34 H 2.695115 4.686048 4.059518 2.082582 2.388216 35 H 5.930157 5.576298 6.197938 4.673890 5.663520 36 H 4.301397 5.093702 4.938924 2.722376 4.718428 37 H 5.580474 6.301413 6.466497 4.727463 4.729383 38 H 5.013730 6.586317 6.239681 3.955564 4.677468 39 H 3.767408 3.210917 3.889992 3.463703 2.889809 40 H 5.604438 4.243507 5.323173 5.748070 4.475562 6 7 8 9 10 6 O 0.000000 7 O 2.574136 0.000000 8 O 9.055585 6.843893 0.000000 9 O 8.732991 6.378186 2.604501 0.000000 10 O 5.561016 3.379834 3.574311 3.434924 0.000000 11 O 4.966782 4.726810 8.144244 6.953192 5.163114 12 O 2.580885 2.618212 7.099378 7.301425 3.911121 13 O 8.415250 6.464859 2.828173 5.005604 4.035199 14 N 7.475499 6.900612 6.828387 8.692596 6.112085 15 N 6.374052 4.596220 3.325113 4.695751 2.303147 16 N 7.634402 6.294990 4.715914 6.732224 4.666373 17 C 5.951224 4.171781 4.814237 3.543319 2.373603 18 C 6.611172 4.446728 2.482808 3.294807 1.411868 19 C 6.331616 4.120826 3.586242 2.459448 1.430618 20 C 7.835382 5.722414 1.393913 2.452727 2.359069 21 C 7.769365 5.586663 2.435200 1.412822 2.408174 22 C 7.479423 5.763209 3.451054 5.405184 3.622491 23 C 6.860917 5.926303 5.579017 7.351739 4.794235 24 C 5.414801 4.087874 4.519477 5.593767 2.605119 25 C 5.670804 4.854859 5.546945 6.894057 3.956211 26 H 4.640429 4.641923 7.313558 7.072740 4.541673 27 H 0.969187 2.748943 9.471840 8.900502 5.924704 28 H 3.190887 0.968214 6.251749 6.083283 2.983164 29 H 9.098206 6.954631 0.982997 3.514544 3.848242 30 H 9.161615 6.874036 3.427474 0.968357 4.091022 31 H 8.355969 7.687323 7.100687 9.140602 6.782529 32 H 7.186766 6.966030 7.608835 9.332102 6.543088 33 H 6.699335 4.958963 5.307712 3.554547 3.333967 34 H 6.201385 4.696016 4.785778 3.946899 2.669688 35 H 6.976415 4.644168 2.585087 3.347601 2.094928 36 H 6.482853 4.094993 4.019692 2.447068 2.070619 37 H 7.893451 6.041247 2.078826 3.294619 2.778790 38 H 8.160390 6.182200 3.033382 2.070774 3.112137 39 H 4.710612 3.414253 4.837567 5.413547 2.184624 40 H 5.220212 4.912619 6.507174 7.679938 4.575793 11 12 13 14 15 11 O 0.000000 12 O 4.771564 0.000000 13 O 9.043790 6.372674 0.000000 14 N 9.497052 5.311229 4.572306 0.000000 15 N 6.929112 4.193084 2.282351 4.049200 0.000000 16 N 9.009086 5.416894 2.291523 2.281090 2.382118 17 C 3.452321 4.748459 6.169089 8.038368 4.459520 18 C 6.501334 4.731834 2.667799 5.508043 1.464208 19 C 4.853980 4.969145 4.927437 7.460168 3.544377 20 C 6.799302 5.863028 3.104340 6.359847 2.542946 21 C 5.976557 6.127909 4.546318 7.671296 3.718585 22 C 8.357465 5.315807 1.234319 3.536138 1.432158 23 C 8.498739 4.574032 3.479241 1.351828 2.697773 24 C 6.256883 3.024209 3.526095 3.615994 1.361278 25 C 7.124315 3.243860 4.027740 2.410198 2.364824 26 H 2.837733 3.191026 7.643789 7.152130 5.415696 27 H 4.900509 3.415093 8.999222 8.369717 6.994374 28 H 5.423488 2.648321 5.611432 6.164096 3.856293 29 H 8.660438 7.055646 1.953883 6.126523 2.989065 30 H 6.876644 7.836723 5.945864 9.529130 5.537300 31 H 10.436140 6.256446 4.642331 1.005900 4.601820 32 H 9.417888 5.109351 5.482731 1.003835 4.668292 33 H 3.544089 5.741424 6.997190 9.112606 5.454000 34 H 3.476332 4.662835 6.120561 7.660969 4.329148 35 H 7.238743 5.344811 2.468144 5.870504 2.086465 36 H 5.251197 5.486172 5.324176 8.119589 4.182650 37 H 6.659007 5.710990 3.430375 6.004151 2.599300 38 H 5.737650 6.452077 5.284666 8.097019 4.346150 39 H 5.183295 2.350947 4.366435 4.536277 2.085342 40 H 6.916734 2.816495 5.106869 2.704452 3.344748 16 17 18 19 20 16 N 0.000000 17 C 6.812923 0.000000 18 C 3.692823 3.539352 0.000000 19 C 5.914354 1.513234 2.321018 0.000000 20 C 4.472346 3.560726 1.552988 2.449702 0.000000 21 C 5.897487 2.551473 2.438442 1.555591 1.559469 22 C 1.351041 5.808513 2.463726 4.759646 3.226160 23 C 1.326057 6.776367 4.158141 6.129944 5.042998 24 C 2.765069 4.434703 2.474108 3.936525 3.506281 25 C 2.422618 5.705100 3.720053 5.294400 4.683944 26 H 7.063089 3.851336 5.558403 4.879131 5.934729 27 H 8.394678 6.093027 7.061552 6.529681 8.257773 28 H 5.442853 4.327285 3.815176 3.966966 5.219165 29 H 3.944235 5.440168 2.533085 4.185834 1.912691 30 H 7.625006 3.628862 4.151082 2.889867 3.237581 31 H 2.447023 8.806084 6.022569 8.113144 6.817549 32 H 3.208332 8.322758 6.122773 7.901167 7.012472 33 H 7.818185 1.095112 4.403014 2.160576 4.198801 34 H 6.570488 1.094275 3.648632 2.143626 3.469619 35 H 3.891706 4.226110 1.099155 2.822586 2.184024 36 H 6.491203 2.171496 2.860393 1.097898 3.147403 37 H 4.346393 3.712275 2.155472 2.989427 1.104224 38 H 6.466708 2.548861 3.272204 2.197664 2.180573 39 H 3.841691 3.615096 2.645874 3.408309 3.616947 40 H 3.400791 6.041041 4.594778 5.871210 5.540911 21 22 23 24 25 21 C 0.000000 22 C 4.649981 0.000000 23 C 6.334310 2.327042 0.000000 24 C 4.426256 2.433620 2.374647 0.000000 25 C 5.731695 2.796589 1.429273 1.360665 0.000000 26 H 5.754506 6.722304 6.323010 4.408591 4.927371 27 H 8.032534 8.138906 7.699736 6.135762 6.514300 28 H 5.306749 4.919744 5.162636 3.466828 4.225342 29 H 3.253845 2.737425 4.937989 4.268939 5.127471 30 H 1.944744 6.313779 8.188400 6.333351 7.649352 31 H 8.214427 3.796705 2.032903 4.404802 3.314447 32 H 8.232645 4.379753 2.066520 3.968978 2.628627 33 H 2.885632 6.753919 7.840224 5.514551 6.792067 34 H 2.721914 5.664096 6.445810 4.167697 5.346307 35 H 2.934921 2.618516 4.564314 3.225823 4.347016 36 H 2.171135 5.293667 6.790299 4.673007 6.019505 37 H 2.173134 3.301279 4.748695 3.282073 4.329914 38 H 1.099015 5.305935 6.799234 4.869980 6.117430 39 H 4.166630 3.390956 3.382066 1.078487 2.141390 40 H 6.446516 3.875596 2.208479 2.123302 1.079153 26 27 28 29 30 26 H 0.000000 27 H 5.118781 0.000000 28 H 4.979968 3.527494 0.000000 29 H 7.581006 9.582796 6.260220 0.000000 30 H 7.279069 9.265154 6.693726 4.379962 0.000000 31 H 8.124528 9.234559 6.895059 6.304756 10.010627 32 H 6.968925 8.119215 6.318981 6.968548 10.132814 33 H 4.555151 6.717692 5.205650 6.055091 3.350028 34 H 3.256175 6.469140 4.799096 5.369633 4.043531 35 H 6.508881 7.363062 3.922068 2.526588 4.278366 36 H 5.685202 6.550228 3.974093 4.625285 2.832042 37 H 5.445466 8.395321 5.581946 2.402454 3.914761 38 H 5.515143 8.431497 6.004953 3.878243 2.158946 39 H 3.455355 5.378058 3.003893 4.795492 6.044055 40 H 4.535795 6.127330 4.433973 6.148289 8.374735 31 32 33 34 35 31 H 0.000000 32 H 1.735320 0.000000 33 H 9.865161 9.409282 0.000000 34 H 8.453084 7.907266 1.790297 0.000000 35 H 6.263134 6.559492 4.982857 4.536773 0.000000 36 H 8.729817 8.586101 2.477936 3.067568 2.963726 37 H 6.512803 6.594577 4.409121 3.287691 3.037624 38 H 8.680939 8.600953 2.700310 2.394607 3.937991 39 H 5.389671 4.736279 4.709403 3.358784 3.497697 40 H 3.703779 2.501621 7.126018 5.624441 5.272683 36 37 38 39 40 36 H 0.000000 37 H 3.900680 0.000000 38 H 2.951204 2.291463 0.000000 39 H 4.182216 3.399076 4.519960 0.000000 40 H 6.616257 5.107858 6.738109 2.486472 0.000000 Framework group C1[X(C9H15N3O11P2)] Deg. of freedom 114 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.142139 0.707885 -0.798084 2 15 0 -2.515070 -1.682708 0.779215 3 8 0 -3.532413 -0.561651 0.153787 4 8 0 -2.150867 1.501740 0.165278 5 8 0 -2.101643 0.118987 -1.889403 6 8 0 -3.585281 -2.721998 1.372885 7 8 0 -1.917612 -0.879345 2.043473 8 8 0 3.599418 2.615880 -0.002172 9 8 0 1.670930 4.219496 0.699809 10 8 0 0.454202 1.010707 0.551669 11 8 0 -4.338734 1.374001 -1.333410 12 8 0 -1.530359 -2.290320 -0.127753 13 8 0 4.354596 -0.005680 0.743278 14 7 0 3.380301 -4.144526 -0.937995 15 7 0 2.208649 -0.403408 0.075558 16 7 0 3.882665 -2.090850 -0.081599 17 6 0 -1.196825 2.439749 -0.378890 18 6 0 1.863883 0.933145 0.564095 19 6 0 0.052522 2.381517 0.472943 20 6 0 2.347600 2.102045 -0.336717 21 6 0 1.234644 3.178277 -0.149651 22 6 0 3.564224 -0.824595 0.265541 23 6 0 2.976587 -2.893361 -0.623288 24 6 0 1.282700 -1.235758 -0.474797 25 6 0 1.623681 -2.496244 -0.857309 26 1 0 -2.534542 -0.455556 -2.537712 27 1 0 -4.269186 -2.296939 1.912257 28 1 0 -0.973213 -1.063121 2.151979 29 1 0 4.187249 1.836710 0.114586 30 1 0 1.207768 5.030263 0.443188 31 1 0 4.325767 -4.410865 -0.721217 32 1 0 2.744254 -4.832978 -1.297389 33 1 0 -1.630438 3.445278 -0.366193 34 1 0 -0.952337 2.156158 -1.407112 35 1 0 2.282307 1.046459 1.574156 36 1 0 -0.131872 2.763312 1.485668 37 1 0 2.309659 1.746725 -1.381523 38 1 0 0.954894 3.578204 -1.134351 39 1 0 0.278193 -0.855151 -0.570906 40 1 0 0.886309 -3.157866 -1.285219 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2437789 0.1531638 0.1064357 413 basis functions, 808 primitive gaussians, 413 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2956.7706383053 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -2026.55240287 A.U. after 15 cycles Convg = 0.9993D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.015731274 RMS 0.003366472 Step number 14 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.92D-01 RLast= 7.07D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00260 0.00639 0.00875 0.01269 0.01365 Eigenvalues --- 0.01565 0.02065 0.02350 0.02465 0.02579 Eigenvalues --- 0.02619 0.02654 0.02871 0.02913 0.03217 Eigenvalues --- 0.03242 0.03285 0.03748 0.03911 0.04329 Eigenvalues --- 0.05059 0.05208 0.05219 0.05315 0.05427 Eigenvalues --- 0.05453 0.05525 0.05662 0.05708 0.05830 Eigenvalues --- 0.06111 0.06203 0.06562 0.06973 0.07697 Eigenvalues --- 0.08116 0.08563 0.10923 0.11604 0.13727 Eigenvalues --- 0.13808 0.13968 0.14285 0.14613 0.14783 Eigenvalues --- 0.14946 0.15885 0.15993 0.15999 0.16000 Eigenvalues --- 0.16006 0.16007 0.16029 0.16117 0.16289 Eigenvalues --- 0.16894 0.18030 0.19100 0.20113 0.20391 Eigenvalues --- 0.21345 0.21486 0.21911 0.22156 0.22565 Eigenvalues --- 0.24230 0.24575 0.24904 0.24992 0.25295 Eigenvalues --- 0.26660 0.27042 0.27486 0.27685 0.29199 Eigenvalues --- 0.33470 0.33797 0.33996 0.34216 0.34287 Eigenvalues --- 0.34357 0.34714 0.38602 0.40491 0.41462 Eigenvalues --- 0.42024 0.44215 0.47104 0.48838 0.49553 Eigenvalues --- 0.50376 0.51130 0.51785 0.53176 0.55687 Eigenvalues --- 0.56327 0.61025 0.61085 0.62405 0.65918 Eigenvalues --- 0.67618 0.73653 0.77085 0.77252 0.85822 Eigenvalues --- 0.92155 0.93528 0.94190 0.98157 0.98433 Eigenvalues --- 0.99933 1.00069 1.06151 1.708571000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.778 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.23172903 RMS(Int)= 0.00469652 Iteration 2 RMS(Cart)= 0.01338859 RMS(Int)= 0.00009661 Iteration 3 RMS(Cart)= 0.00006981 RMS(Int)= 0.00009514 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009514 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.08789 0.00389 0.00000 -0.00012 -0.00012 3.08777 R2 3.01226 0.00405 0.00000 0.00109 0.00109 3.01334 R3 3.05903 -0.00167 0.00000 -0.00280 -0.00280 3.05623 R4 2.77868 0.00069 0.00000 0.00005 0.00005 2.77874 R5 3.09530 -0.00176 0.00000 -0.00254 -0.00254 3.09276 R6 3.03413 -0.00278 0.00000 -0.00357 -0.00357 3.03055 R7 3.04750 -0.00297 0.00000 -0.00340 -0.00340 3.04410 R8 2.77824 0.00165 0.00000 0.00163 0.00163 2.77987 R9 2.72944 0.00498 0.00000 0.00229 0.00229 2.73174 R10 1.83002 0.00335 0.00000 0.00334 0.00334 1.83336 R11 1.83150 0.00333 0.00000 0.00314 0.00314 1.83464 R12 1.82966 0.00393 0.00000 0.00386 0.00386 1.83352 R13 2.63411 -0.00040 0.00000 -0.00439 -0.00439 2.62973 R14 1.85760 -0.00197 0.00000 -0.00170 -0.00170 1.85590 R15 2.66985 0.00032 0.00000 -0.00122 -0.00122 2.66863 R16 1.82993 -0.00061 0.00000 -0.00048 -0.00048 1.82945 R17 2.66804 0.00852 0.00000 0.01043 0.01039 2.67844 R18 2.70348 0.00558 0.00000 0.00562 0.00568 2.70916 R19 2.33253 0.00382 0.00000 0.00428 0.00428 2.33681 R20 2.55459 0.00437 0.00000 0.00427 0.00427 2.55885 R21 1.90088 0.00311 0.00000 0.00374 0.00374 1.90461 R22 1.89697 0.00285 0.00000 0.00345 0.00345 1.90042 R23 2.76695 0.00564 0.00000 0.00512 0.00512 2.77207 R24 2.70639 -0.00005 0.00000 -0.00374 -0.00372 2.70267 R25 2.57244 -0.00053 0.00000 0.00115 0.00116 2.57360 R26 2.55310 0.00302 0.00000 0.00537 0.00537 2.55847 R27 2.50589 0.00060 0.00000 0.00092 0.00091 2.50680 R28 2.85960 0.00778 0.00000 0.01385 0.01385 2.87345 R29 2.06946 -0.00001 0.00000 0.00005 0.00005 2.06951 R30 2.06788 -0.00055 0.00000 -0.00066 -0.00066 2.06722 R31 2.93472 -0.00542 0.00000 -0.00967 -0.00977 2.92495 R32 2.07710 -0.00131 0.00000 -0.00233 -0.00233 2.07477 R33 2.93964 0.00164 0.00000 -0.00203 -0.00194 2.93770 R34 2.07473 -0.00061 0.00000 -0.00104 -0.00104 2.07368 R35 2.94697 -0.00238 0.00000 0.00188 0.00187 2.94884 R36 2.08668 -0.00009 0.00000 -0.00092 -0.00092 2.08576 R37 2.07684 -0.00016 0.00000 0.00074 0.00074 2.07758 R38 2.70093 0.00113 0.00000 0.00344 0.00342 2.70435 R39 2.57128 0.00062 0.00000 -0.00045 -0.00046 2.57083 R40 2.03804 -0.00030 0.00000 0.00122 0.00122 2.03927 R41 2.03930 0.00229 0.00000 0.00422 0.00422 2.04353 A1 1.75524 0.00343 0.00000 0.00055 0.00052 1.75576 A2 1.83754 0.00451 0.00000 0.00620 0.00620 1.84374 A3 1.94945 -0.00588 0.00000 -0.00955 -0.00956 1.93989 A4 1.76084 0.00232 0.00000 0.00593 0.00592 1.76676 A5 2.09495 -0.00298 0.00000 -0.00302 -0.00305 2.09190 A6 2.02911 0.00033 0.00000 0.00175 0.00176 2.03087 A7 1.74184 0.00002 0.00000 0.00026 0.00025 1.74208 A8 1.76043 0.00100 0.00000 0.00360 0.00360 1.76402 A9 2.05253 -0.00120 0.00000 -0.00803 -0.00805 2.04448 A10 1.85410 -0.00024 0.00000 -0.00049 -0.00049 1.85361 A11 1.99000 -0.00188 0.00000 -0.00420 -0.00422 1.98577 A12 2.02792 0.00230 0.00000 0.00878 0.00879 2.03671 A13 2.22161 0.01573 0.00000 0.02811 0.02811 2.24971 A14 2.10191 0.00979 0.00000 0.03007 0.03007 2.13198 A15 1.96041 0.00058 0.00000 0.00280 0.00280 1.96321 A16 1.97386 0.00039 0.00000 0.00089 0.00089 1.97475 A17 1.93335 0.00116 0.00000 0.00315 0.00315 1.93650 A18 1.84768 -0.00113 0.00000 -0.00843 -0.00843 1.83924 A19 1.88600 0.00085 0.00000 0.00463 0.00463 1.89063 A20 1.91077 -0.00147 0.00000 0.00257 0.00268 1.91345 A21 2.06643 -0.00016 0.00000 -0.00224 -0.00224 2.06419 A22 2.12807 0.00002 0.00000 0.00123 0.00123 2.12930 A23 2.08417 0.00013 0.00000 0.00087 0.00087 2.08504 A24 2.03428 -0.00820 0.00000 -0.02236 -0.02249 2.01179 A25 2.13278 0.00881 0.00000 0.01949 0.01930 2.15208 A26 2.11489 -0.00056 0.00000 0.00146 0.00138 2.11627 A27 2.10728 -0.00282 0.00000 -0.00709 -0.00708 2.10020 A28 1.88417 0.01493 0.00000 0.01950 0.01922 1.90339 A29 1.90752 -0.00896 0.00000 -0.02944 -0.02934 1.87818 A30 1.91058 -0.00064 0.00000 0.01894 0.01850 1.92908 A31 1.93447 -0.00575 0.00000 -0.01467 -0.01459 1.91988 A32 1.91188 -0.00041 0.00000 0.01100 0.01061 1.92249 A33 1.91486 0.00101 0.00000 -0.00465 -0.00452 1.91034 A34 1.85699 0.00953 0.00000 0.02912 0.02919 1.88619 A35 1.83852 0.00010 0.00000 -0.00126 -0.00131 1.83721 A36 1.96331 -0.00164 0.00000 -0.00989 -0.00984 1.95347 A37 2.00444 -0.00764 0.00000 -0.00608 -0.00621 1.99823 A38 1.88712 -0.00047 0.00000 -0.01365 -0.01364 1.87349 A39 1.91438 0.00024 0.00000 0.00238 0.00231 1.91669 A40 1.87513 0.00716 0.00000 0.03460 0.03456 1.90969 A41 1.87490 -0.00271 0.00000 -0.00278 -0.00296 1.87194 A42 1.90669 0.00048 0.00000 0.00316 0.00327 1.90995 A43 1.96318 -0.00190 0.00000 0.00496 0.00456 1.96774 A44 1.94680 -0.00252 0.00000 -0.02381 -0.02386 1.92295 A45 1.89515 -0.00041 0.00000 -0.01478 -0.01493 1.88022 A46 2.00200 -0.00262 0.00000 0.00486 0.00486 2.00686 A47 1.93664 -0.00085 0.00000 -0.01319 -0.01317 1.92347 A48 1.95688 0.00090 0.00000 0.00382 0.00383 1.96072 A49 1.80038 0.00191 0.00000 0.00420 0.00423 1.80461 A50 1.87123 -0.00062 0.00000 -0.00386 -0.00389 1.86735 A51 1.88709 0.00154 0.00000 0.00445 0.00443 1.89152 A52 1.95142 -0.00113 0.00000 -0.00877 -0.00885 1.94257 A53 1.93943 -0.00296 0.00000 -0.01001 -0.01003 1.92940 A54 1.92744 0.00068 0.00000 0.00092 0.00100 1.92844 A55 1.80994 0.00253 0.00000 0.00206 0.00212 1.81206 A56 1.93002 -0.00030 0.00000 0.00735 0.00729 1.93731 A57 1.90215 0.00129 0.00000 0.00892 0.00881 1.91095 A58 2.05140 -0.00151 0.00000 -0.00203 -0.00211 2.04930 A59 2.17772 -0.00073 0.00000 -0.00264 -0.00272 2.17500 A60 2.05403 0.00226 0.00000 0.00452 0.00451 2.05855 A61 2.03886 -0.00040 0.00000 -0.00163 -0.00163 2.03724 A62 2.09639 -0.00012 0.00000 -0.00135 -0.00134 2.09504 A63 2.14780 0.00053 0.00000 0.00305 0.00303 2.15083 A64 2.10555 -0.00036 0.00000 -0.00249 -0.00246 2.10309 A65 2.04181 0.00063 0.00000 0.00328 0.00326 2.04507 A66 2.13564 -0.00028 0.00000 -0.00072 -0.00074 2.13490 A67 2.03596 0.00094 0.00000 0.00096 0.00095 2.03691 A68 2.14285 0.00032 0.00000 0.00367 0.00367 2.14652 A69 2.10388 -0.00127 0.00000 -0.00466 -0.00466 2.09923 D1 -1.05278 -0.00467 0.00000 -0.00531 -0.00531 -1.05808 D2 0.77089 0.00013 0.00000 0.00285 0.00286 0.77375 D3 2.98812 -0.00006 0.00000 0.00328 0.00326 2.99138 D4 2.76719 0.00913 0.00000 0.03269 0.03269 2.79988 D5 0.88231 0.00289 0.00000 0.02449 0.02448 0.90679 D6 -1.37213 0.00250 0.00000 0.01893 0.01894 -1.35319 D7 1.25416 -0.00245 0.00000 0.00737 0.00736 1.26152 D8 3.07368 0.00319 0.00000 0.01159 0.01159 3.08528 D9 -0.91361 0.00143 0.00000 0.01375 0.01376 -0.89985 D10 -2.98486 -0.00101 0.00000 -0.01018 -0.01019 -2.99505 D11 1.39969 -0.00101 0.00000 -0.01062 -0.01063 1.38906 D12 -0.82400 -0.00403 0.00000 -0.01976 -0.01974 -0.84374 D13 -0.85808 -0.00116 0.00000 -0.00417 -0.00416 -0.86224 D14 0.96490 -0.00015 0.00000 -0.00035 -0.00034 0.96455 D15 -3.06206 0.00131 0.00000 0.00774 0.00773 -3.05433 D16 -2.45759 0.00135 0.00000 0.02105 0.02104 -2.43655 D17 2.01615 0.00105 0.00000 0.01966 0.01966 2.03581 D18 -0.21784 0.00205 0.00000 0.01912 0.01913 -0.19871 D19 -2.54451 -0.00677 0.00000 -0.03358 -0.03379 -2.57830 D20 1.63315 -0.00352 0.00000 -0.01032 -0.01037 1.62279 D21 -0.46449 0.00113 0.00000 0.00184 0.00210 -0.46239 D22 0.82417 -0.00275 0.00000 -0.02300 -0.02301 0.80116 D23 2.85559 -0.00262 0.00000 -0.02372 -0.02370 2.83189 D24 -1.31547 -0.00061 0.00000 -0.02466 -0.02467 -1.34014 D25 -1.63458 0.00027 0.00000 -0.01738 -0.01728 -1.65186 D26 2.63545 -0.00032 0.00000 -0.00827 -0.00838 2.62707 D27 0.52236 -0.00043 0.00000 -0.01347 -0.01346 0.50891 D28 -2.72830 0.00461 0.00000 0.00106 0.00095 -2.72735 D29 -0.59312 0.00067 0.00000 0.00822 0.00823 -0.58489 D30 1.49164 0.00012 0.00000 0.00489 0.00486 1.49650 D31 2.52053 -0.00076 0.00000 0.01481 0.01482 2.53535 D32 0.40445 -0.00099 0.00000 -0.00881 -0.00881 0.39563 D33 -1.64813 0.00076 0.00000 0.00859 0.00879 -1.63934 D34 0.03404 0.00050 0.00000 0.00105 0.00105 0.03509 D35 -3.09034 -0.00039 0.00000 -0.00377 -0.00376 -3.09411 D36 3.07298 0.00039 0.00000 -0.00044 -0.00044 3.07254 D37 -0.05140 -0.00050 0.00000 -0.00526 -0.00525 -0.05666 D38 -2.91496 -0.00242 0.00000 0.03665 0.03668 -2.87828 D39 1.34167 -0.00459 0.00000 0.02236 0.02238 1.36404 D40 -0.80214 0.00072 0.00000 0.03386 0.03377 -0.76837 D41 0.17376 -0.00132 0.00000 0.00650 0.00655 0.18032 D42 -1.85279 -0.00349 0.00000 -0.00779 -0.00775 -1.86054 D43 2.28658 0.00182 0.00000 0.00371 0.00365 2.29023 D44 -0.07953 -0.00155 0.00000 0.00254 0.00281 -0.07671 D45 3.05387 0.00042 0.00000 -0.01624 -0.01588 3.03799 D46 3.11435 -0.00295 0.00000 0.03176 0.03166 -3.13718 D47 -0.03543 -0.00098 0.00000 0.01298 0.01297 -0.02247 D48 -3.08380 0.00033 0.00000 0.02462 0.02495 -3.05885 D49 0.03732 0.00006 0.00000 0.02822 0.02849 0.06582 D50 0.00252 0.00127 0.00000 -0.00757 -0.00758 -0.00507 D51 3.12364 0.00100 0.00000 -0.00397 -0.00404 3.11960 D52 -3.10919 0.00203 0.00000 -0.02991 -0.02975 -3.13894 D53 0.04124 -0.00009 0.00000 -0.00965 -0.00959 0.03165 D54 -3.13975 -0.00008 0.00000 -0.00383 -0.00386 3.13957 D55 -0.01592 0.00083 0.00000 0.00109 0.00107 -0.01486 D56 0.91987 0.00806 0.00000 0.10387 0.10374 1.02361 D57 2.97957 0.00820 0.00000 0.12531 0.12553 3.10510 D58 -1.16926 0.00441 0.00000 0.09204 0.09229 -1.07698 D59 3.00844 0.00302 0.00000 0.07139 0.07116 3.07960 D60 -1.21504 0.00316 0.00000 0.09284 0.09294 -1.12209 D61 0.91931 -0.00063 0.00000 0.05957 0.05971 0.97902 D62 -1.15934 0.00031 0.00000 0.06337 0.06302 -1.09632 D63 0.90037 0.00044 0.00000 0.08481 0.08481 0.98518 D64 3.03472 -0.00334 0.00000 0.05155 0.05157 3.08629 D65 2.63949 -0.00160 0.00000 -0.01581 -0.01581 2.62368 D66 0.53128 -0.00042 0.00000 -0.00509 -0.00513 0.52615 D67 -1.45848 -0.00275 0.00000 -0.01041 -0.01041 -1.46890 D68 -1.60657 0.00603 0.00000 0.01582 0.01582 -1.59076 D69 2.56841 0.00721 0.00000 0.02654 0.02650 2.59490 D70 0.57864 0.00488 0.00000 0.02122 0.02121 0.59985 D71 0.52253 0.00016 0.00000 -0.00458 -0.00458 0.51795 D72 -1.58568 0.00134 0.00000 0.00614 0.00610 -1.57957 D73 2.70775 -0.00099 0.00000 0.00082 0.00081 2.70856 D74 -2.13693 0.00197 0.00000 0.01959 0.01954 -2.11739 D75 -0.04594 -0.00061 0.00000 0.00443 0.00442 -0.04152 D76 1.99076 0.00212 0.00000 0.01931 0.01930 2.01007 D77 2.08641 -0.00399 0.00000 -0.02391 -0.02389 2.06253 D78 -2.10578 -0.00658 0.00000 -0.03908 -0.03900 -2.14478 D79 -0.06908 -0.00384 0.00000 -0.02419 -0.02412 -0.09320 D80 -0.07686 0.00084 0.00000 0.01390 0.01393 -0.06293 D81 2.01413 -0.00175 0.00000 -0.00126 -0.00118 2.01295 D82 -2.23235 0.00099 0.00000 0.01362 0.01370 -2.21865 D83 -0.33660 0.00089 0.00000 -0.01698 -0.01696 -0.35356 D84 -2.43574 0.00224 0.00000 -0.00271 -0.00271 -2.43844 D85 1.79128 0.00068 0.00000 -0.01633 -0.01635 1.77493 D86 1.81558 -0.00153 0.00000 -0.01561 -0.01558 1.80000 D87 -0.28356 -0.00017 0.00000 -0.00135 -0.00133 -0.28489 D88 -2.33973 -0.00173 0.00000 -0.01496 -0.01497 -2.35471 D89 -2.48937 -0.00073 0.00000 -0.01627 -0.01624 -2.50561 D90 1.69468 0.00062 0.00000 -0.00200 -0.00198 1.69269 D91 -0.36150 -0.00094 0.00000 -0.01561 -0.01563 -0.37713 D92 3.10574 0.00048 0.00000 0.00983 0.00978 3.11553 D93 -0.00228 0.00065 0.00000 0.01104 0.01107 0.00879 D94 -0.01752 -0.00046 0.00000 0.00475 0.00469 -0.01283 D95 -3.12555 -0.00029 0.00000 0.00596 0.00598 -3.11957 D96 0.02306 -0.00057 0.00000 -0.00121 -0.00114 0.02192 D97 3.13189 -0.00071 0.00000 -0.00222 -0.00223 3.12966 D98 -3.09694 -0.00030 0.00000 -0.00505 -0.00492 -3.10186 D99 0.01188 -0.00044 0.00000 -0.00606 -0.00600 0.00588 Item Value Threshold Converged? Maximum Force 0.015731 0.002500 NO RMS Force 0.003366 0.001667 NO Maximum Displacement 0.944845 0.010000 NO RMS Displacement 0.239782 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.950749 0.000000 3 O 1.633978 1.636617 0.000000 4 O 1.594593 3.294261 2.484144 0.000000 5 O 1.617287 3.287177 2.590413 2.482464 0.000000 6 O 4.087835 1.603700 2.478934 4.634936 4.607653 7 O 3.496056 1.610869 2.507175 3.075326 4.092043 8 O 7.194462 7.823070 7.994854 5.924822 6.769730 9 O 6.153870 7.311579 7.079118 4.688132 6.280033 10 O 4.001604 4.267497 4.495467 2.805235 3.784730 11 O 1.470444 4.140940 2.562369 2.653218 2.624818 12 O 3.497353 1.471044 2.653104 3.905788 3.097934 13 O 7.907199 7.516709 8.237694 6.818689 7.279436 14 N 8.612512 7.423140 8.537605 8.301235 7.463721 15 N 5.828956 5.477352 6.149349 4.967930 5.077001 16 N 7.971468 7.134291 8.096380 7.270082 7.035099 17 C 2.661938 4.537822 3.857527 1.445573 2.966040 18 C 5.373774 5.446609 5.856207 4.201543 4.953182 19 C 3.867434 4.912638 4.692280 2.416018 4.001002 20 C 5.848182 6.577932 6.682102 4.658332 5.378331 21 C 5.144803 6.378931 6.150624 3.816293 5.031726 22 C 7.256073 6.711924 7.513534 6.357469 6.478220 23 C 7.545055 6.555071 7.574865 7.097370 6.471195 24 C 5.245071 4.700934 5.450664 4.738037 4.275357 25 C 6.214879 5.318391 6.254647 5.925286 5.093100 26 H 2.181033 3.579884 2.884391 3.366602 0.970170 27 H 4.197842 2.176774 2.578925 4.688409 5.023405 28 H 4.083925 2.157346 3.283286 3.486220 4.387999 29 H 7.643303 7.957619 8.313299 6.430822 7.106597 30 H 6.246091 7.722620 7.293798 4.830422 6.492841 31 H 9.518433 8.299558 9.444878 9.116259 8.403034 32 H 8.617454 7.320381 8.458830 8.487529 7.411273 33 H 3.154688 5.347786 4.445667 2.060822 3.730411 34 H 2.750833 4.795980 4.121361 2.096522 2.487435 35 H 6.060949 5.844737 6.375599 4.763317 5.832752 36 H 4.272015 5.077717 4.883598 2.686166 4.735340 37 H 5.802537 6.693293 6.746727 4.853352 5.062093 38 H 5.113031 6.781242 6.346060 3.988808 4.902189 39 H 4.182588 3.863480 4.445941 3.801135 3.212343 40 H 6.129150 5.103947 6.060648 6.116344 4.908584 6 7 8 9 10 6 O 0.000000 7 O 2.570709 0.000000 8 O 9.359851 7.063633 0.000000 9 O 8.763142 6.394858 2.578562 0.000000 10 O 5.812391 3.614087 3.570950 3.419384 0.000000 11 O 4.944068 4.733995 8.234587 6.922543 5.291875 12 O 2.576445 2.624491 7.553407 7.508530 4.185495 13 O 8.910397 6.796177 2.797588 4.918407 4.014221 14 N 8.478849 7.524271 6.798359 8.673573 6.163836 15 N 6.948325 5.046705 3.311820 4.680890 2.334659 16 N 8.412231 6.816843 4.682666 6.688731 4.696474 17 C 5.987344 4.213319 4.827778 3.534285 2.411808 18 C 6.961677 4.738324 2.480285 3.278906 1.417368 19 C 6.407613 4.193096 3.579409 2.450695 1.433624 20 C 8.146455 5.959320 1.391592 2.444601 2.357930 21 C 7.911526 5.698574 2.423151 1.412176 2.407085 22 C 8.098472 6.200236 3.419685 5.351863 3.631692 23 C 7.762050 6.520691 5.551351 7.332726 4.841260 24 C 6.140031 4.651890 4.514818 5.613182 2.671940 25 C 6.581052 5.480630 5.533149 6.905966 4.020329 26 H 4.682318 4.673553 7.615683 7.221896 4.688452 27 H 0.970848 2.746720 9.702702 8.861955 6.158707 28 H 3.198410 0.970255 6.519757 6.152530 3.214284 29 H 9.469684 7.214351 0.982099 3.477207 3.835652 30 H 9.142665 6.856250 3.394218 0.968101 4.087703 31 H 9.337783 8.289560 7.063595 9.104700 6.826227 32 H 8.266446 7.618373 7.584626 9.328716 6.604653 33 H 6.685602 4.966573 5.255547 3.495542 3.360031 34 H 6.296018 4.774795 4.850995 3.995159 2.692572 35 H 7.256826 4.876412 2.585193 3.325069 2.092013 36 H 6.439239 4.063892 3.999006 2.418023 2.075142 37 H 8.291454 6.332531 2.079046 3.294501 2.779136 38 H 8.325551 6.308167 3.021006 2.071219 3.123785 39 H 5.374014 3.975331 4.846386 5.464262 2.273586 40 H 6.238591 5.569810 6.499136 7.708755 4.647650 11 12 13 14 15 11 O 0.000000 12 O 4.785095 0.000000 13 O 9.225704 6.951157 0.000000 14 N 9.984063 6.182266 4.576397 0.000000 15 N 7.191038 4.809360 2.281059 4.050770 0.000000 16 N 9.363329 6.189899 2.294424 2.282287 2.386065 17 C 3.469180 4.852046 6.188218 8.182461 4.538599 18 C 6.649310 5.148603 2.637283 5.508965 1.466917 19 C 4.882145 5.124822 4.893431 7.512733 3.571729 20 C 6.919408 6.300637 3.083943 6.359629 2.535747 21 C 6.013584 6.410619 4.507886 7.694969 3.726406 22 C 8.620523 5.979596 1.236585 3.537672 1.430189 23 C 8.932570 5.424249 3.479896 1.354086 2.696928 24 C 6.632068 3.772201 3.526994 3.619293 1.361893 25 C 7.586949 4.130024 4.028277 2.412785 2.363487 26 H 2.836688 3.243992 8.006926 7.705556 5.764017 27 H 4.867659 3.413439 9.427354 9.328562 7.526486 28 H 5.432524 2.659133 5.974796 6.726391 4.319886 29 H 8.782749 7.560239 1.922899 6.077596 2.961223 30 H 6.821060 8.014589 5.862176 9.528640 5.533036 31 H 10.903308 7.105845 4.646102 1.007878 4.604031 32 H 9.955375 5.987268 5.488005 1.005659 4.671317 33 H 3.534432 5.817191 6.961987 9.231724 5.500041 34 H 3.517009 4.824020 6.184301 7.806510 4.408234 35 H 7.342450 5.682796 2.392667 5.836985 2.077849 36 H 5.216607 5.535010 5.260422 8.158324 4.206381 37 H 6.834261 6.232563 3.447773 6.023565 2.590900 38 H 5.790556 6.768774 5.271337 8.154203 4.368501 39 H 5.566426 3.009390 4.368296 4.539448 2.088459 40 H 7.449931 3.749187 5.109533 2.710653 3.344278 16 17 18 19 20 16 N 0.000000 17 C 6.910486 0.000000 18 C 3.686033 3.580391 0.000000 19 C 5.937423 1.520565 2.330157 0.000000 20 C 4.464446 3.591192 1.547817 2.451713 0.000000 21 C 5.899049 2.560567 2.439255 1.554565 1.560457 22 C 1.353884 5.869989 2.447092 4.760767 3.209646 23 C 1.326539 6.907247 4.157054 6.176588 5.041323 24 C 2.771561 4.570485 2.490094 4.004766 3.514896 25 C 2.426634 5.859221 3.729413 5.364285 4.691640 26 H 7.543493 3.904082 5.798588 4.966636 6.227470 27 H 9.116351 6.105266 7.372586 6.575494 8.508880 28 H 5.957112 4.377171 4.132577 4.055899 5.489716 29 H 3.895269 5.456740 2.516538 4.171526 1.904213 30 H 7.593009 3.624089 4.142780 2.891740 3.231770 31 H 2.446372 8.937201 6.019070 8.153753 6.812219 32 H 3.211760 8.486124 6.129215 7.968217 7.018133 33 H 7.875438 1.095139 4.410930 2.156521 4.173535 34 H 6.687234 1.093925 3.698989 2.157503 3.540906 35 H 3.847665 4.251438 1.097921 2.826303 2.180250 36 H 6.494731 2.160401 2.866621 1.097347 3.139826 37 H 4.363810 3.755867 2.147657 2.993004 1.103736 38 H 6.496622 2.566553 3.281788 2.202347 2.188259 39 H 3.848975 3.774147 2.674431 3.503994 3.634670 40 H 3.407572 6.217671 4.608281 5.956215 5.554675 21 22 23 24 25 21 C 0.000000 22 C 4.635758 0.000000 23 C 6.354637 2.325236 0.000000 24 C 4.465706 2.433367 2.376696 0.000000 25 C 5.771912 2.794792 1.431083 1.360423 0.000000 26 H 5.950127 7.123693 6.839201 4.811471 5.425270 27 H 8.117358 8.701200 8.551247 6.828111 7.381974 28 H 5.455793 5.373518 5.718341 4.001069 4.792634 29 H 3.237807 2.693680 4.891058 4.244353 5.091957 30 H 1.947084 6.268769 8.186644 6.370650 7.682484 31 H 8.227050 3.798685 2.035216 4.409365 3.318275 32 H 8.268532 4.382591 2.070782 3.973155 2.632462 33 H 2.839923 6.771341 7.943063 5.631292 6.930020 34 H 2.779314 5.749077 6.579363 4.279062 5.482561 35 H 2.933327 2.569861 4.530693 3.229203 4.333727 36 H 2.158646 5.276995 6.823926 4.742570 6.085762 37 H 2.176970 3.307671 4.764707 3.282866 4.341804 38 H 1.099409 5.314600 6.850165 4.927870 6.185171 39 H 4.225584 3.392127 3.384530 1.079133 2.141286 40 H 6.499805 3.876039 2.214159 2.122166 1.081387 26 27 28 29 30 26 H 0.000000 27 H 5.152690 0.000000 28 H 5.009206 3.535834 0.000000 29 H 7.911769 9.881420 6.564092 0.000000 30 H 7.417839 9.171717 6.732876 4.339496 0.000000 31 H 8.679571 10.170466 7.444712 6.251308 9.990325 32 H 7.531268 9.163392 6.884347 6.923648 10.151439 33 H 4.595666 6.673520 5.230663 6.009723 3.291373 34 H 3.354751 6.537158 4.882123 5.435536 4.100893 35 H 6.698047 7.606368 4.188413 2.504764 4.260490 36 H 5.702687 6.476413 3.970233 4.594212 2.812203 37 H 5.815468 8.731435 5.894870 2.405928 3.919447 38 H 5.756801 8.533927 6.165642 3.870753 2.160589 39 H 3.784698 6.030672 3.501967 4.783059 6.115150 40 H 5.054453 7.108221 4.989708 6.117107 8.429172 31 32 33 34 35 31 H 0.000000 32 H 1.739046 0.000000 33 H 9.964836 9.557073 0.000000 34 H 8.594810 8.061528 1.787179 0.000000 35 H 6.221662 6.533928 4.980203 4.574958 0.000000 36 H 8.751896 8.643465 2.471186 3.067186 2.964046 37 H 6.532467 6.615746 4.394535 3.373823 3.031434 38 H 8.727538 8.671452 2.646485 2.476940 3.941740 39 H 5.394511 4.739834 4.861287 3.461534 3.525310 40 H 3.711749 2.508234 7.299407 5.769631 5.265916 36 37 38 39 40 36 H 0.000000 37 H 3.896577 0.000000 38 H 2.941353 2.308526 0.000000 39 H 4.289979 3.392821 4.590351 0.000000 40 H 6.702237 5.122299 6.821041 2.482701 0.000000 Framework group C1[X(C9H15N3O11P2)] Deg. of freedom 114 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.246139 0.664487 -0.882528 2 15 0 -2.840712 -1.703419 0.830822 3 8 0 -3.732415 -0.526567 0.124849 4 8 0 -2.209749 1.434884 0.052947 5 8 0 -2.249226 -0.041095 -1.942687 6 8 0 -4.015049 -2.594823 1.461841 7 8 0 -2.179787 -0.896434 2.058362 8 8 0 3.573415 2.720354 0.131077 9 8 0 1.536290 4.153204 0.798944 10 8 0 0.514837 0.907348 0.462431 11 8 0 -4.397154 1.384094 -1.447802 12 8 0 -1.921837 -2.459303 -0.034210 13 8 0 4.435003 0.181983 0.931598 14 7 0 4.004597 -3.983217 -0.914822 15 7 0 2.414540 -0.380592 0.034677 16 7 0 4.243680 -1.912637 0.014894 17 6 0 -1.198139 2.317412 -0.483217 18 6 0 1.930052 0.908301 0.540515 19 6 0 0.034700 2.256949 0.404799 20 6 0 2.383098 2.134261 -0.288649 21 6 0 1.200392 3.138875 -0.124393 22 6 0 3.776110 -0.686434 0.347771 23 6 0 3.461713 -2.779496 -0.615019 24 6 0 1.616473 -1.281626 -0.602488 25 6 0 2.102096 -2.500093 -0.963404 26 1 0 -2.719973 -0.606806 -2.574824 27 1 0 -4.659580 -2.074096 1.967774 28 1 0 -1.252548 -1.153345 2.183337 29 1 0 4.194592 1.973569 0.275883 30 1 0 1.056611 4.957933 0.554939 31 1 0 4.950866 -4.166761 -0.620363 32 1 0 3.466710 -4.719771 -1.338516 33 1 0 -1.610086 3.332118 -0.483613 34 1 0 -0.940182 2.028516 -1.506286 35 1 0 2.283489 1.007550 1.575243 36 1 0 -0.211115 2.600552 1.417558 37 1 0 2.422837 1.813099 -1.343878 38 1 0 0.951551 3.575541 -1.102196 39 1 0 0.594115 -0.990052 -0.787681 40 1 0 1.462150 -3.216981 -1.459328 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2475091 0.1339320 0.0985220 413 basis functions, 808 primitive gaussians, 413 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2899.6021596236 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -2026.55306387 A.U. after 13 cycles Convg = 0.3779D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006849156 RMS 0.001725238 Step number 15 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.58D-01 RLast= 3.14D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00263 0.00723 0.00861 0.01213 0.01355 Eigenvalues --- 0.01598 0.02079 0.02351 0.02462 0.02578 Eigenvalues --- 0.02611 0.02652 0.02871 0.02899 0.03237 Eigenvalues --- 0.03266 0.03289 0.03775 0.03959 0.04410 Eigenvalues --- 0.05110 0.05154 0.05187 0.05287 0.05435 Eigenvalues --- 0.05458 0.05524 0.05654 0.05771 0.05818 Eigenvalues --- 0.06150 0.06233 0.06773 0.06931 0.07592 Eigenvalues --- 0.08177 0.08445 0.11148 0.11719 0.13716 Eigenvalues --- 0.13812 0.13960 0.14625 0.14695 0.14881 Eigenvalues --- 0.15225 0.15950 0.15977 0.15997 0.16000 Eigenvalues --- 0.16002 0.16006 0.16080 0.16127 0.16268 Eigenvalues --- 0.16993 0.18147 0.19385 0.20028 0.20625 Eigenvalues --- 0.21339 0.21501 0.21928 0.22146 0.22569 Eigenvalues --- 0.24115 0.24569 0.24904 0.24990 0.25299 Eigenvalues --- 0.26633 0.26977 0.27579 0.28063 0.29186 Eigenvalues --- 0.33648 0.33990 0.34209 0.34273 0.34347 Eigenvalues --- 0.34691 0.35577 0.38633 0.41041 0.42003 Eigenvalues --- 0.43014 0.44650 0.47674 0.48905 0.49818 Eigenvalues --- 0.50995 0.51132 0.51721 0.53327 0.55785 Eigenvalues --- 0.57142 0.61055 0.61086 0.62431 0.65879 Eigenvalues --- 0.67617 0.73605 0.77085 0.77251 0.85417 Eigenvalues --- 0.92165 0.93512 0.94177 0.97875 0.98434 Eigenvalues --- 0.99941 1.00027 1.05036 1.714221000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.445 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.72699 0.27301 Cosine: 0.989 > 0.970 Length: 1.011 GDIIS step was calculated using 2 of the last 15 vectors. Maximum step size ( 0.354) exceeded in Quadratic search. -- Step size scaled by 0.802 Iteration 1 RMS(Cart)= 0.07372107 RMS(Int)= 0.00212421 Iteration 2 RMS(Cart)= 0.00303628 RMS(Int)= 0.00007593 Iteration 3 RMS(Cart)= 0.00000403 RMS(Int)= 0.00007587 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007587 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.08777 -0.00117 0.00003 0.00001 0.00004 3.08781 R2 3.01334 -0.00130 -0.00024 -0.00048 -0.00072 3.01262 R3 3.05623 -0.00158 0.00061 -0.00160 -0.00098 3.05525 R4 2.77874 0.00120 -0.00001 0.00040 0.00039 2.77913 R5 3.09276 -0.00029 0.00056 -0.00084 -0.00029 3.09247 R6 3.03055 -0.00096 0.00078 -0.00297 -0.00219 3.02836 R7 3.04410 -0.00095 0.00074 -0.00195 -0.00121 3.04289 R8 2.77987 0.00162 -0.00036 0.00085 0.00049 2.78036 R9 2.73174 -0.00244 -0.00050 0.00119 0.00069 2.73242 R10 1.83336 0.00151 -0.00073 -0.00006 -0.00079 1.83257 R11 1.83464 0.00165 -0.00069 0.00014 -0.00054 1.83409 R12 1.83352 0.00172 -0.00085 0.00004 -0.00080 1.83272 R13 2.62973 0.00236 0.00096 -0.00022 0.00074 2.63047 R14 1.85590 -0.00116 0.00037 -0.00189 -0.00152 1.85438 R15 2.66863 0.00107 0.00027 0.00325 0.00352 2.67214 R16 1.82945 -0.00037 0.00011 -0.00098 -0.00087 1.82857 R17 2.67844 -0.00252 -0.00228 0.00397 0.00166 2.68010 R18 2.70916 -0.00214 -0.00124 0.00158 0.00038 2.70953 R19 2.33681 -0.00052 -0.00094 0.00153 0.00059 2.33740 R20 2.55885 0.00162 -0.00093 0.00090 -0.00004 2.55881 R21 1.90461 0.00137 -0.00082 0.00071 -0.00011 1.90450 R22 1.90042 0.00118 -0.00076 0.00064 -0.00011 1.90031 R23 2.77207 0.00229 -0.00112 0.01575 0.01462 2.78670 R24 2.70267 0.00167 0.00082 0.00016 0.00096 2.70363 R25 2.57360 -0.00110 -0.00025 -0.00204 -0.00231 2.57130 R26 2.55847 0.00166 -0.00118 -0.00190 -0.00308 2.55539 R27 2.50680 0.00010 -0.00020 0.00062 0.00043 2.50723 R28 2.87345 -0.00341 -0.00304 0.00036 -0.00268 2.87078 R29 2.06951 0.00011 -0.00001 0.00034 0.00033 2.06984 R30 2.06722 0.00005 0.00014 -0.00119 -0.00105 2.06617 R31 2.92495 -0.00084 0.00214 0.00314 0.00525 2.93020 R32 2.07477 -0.00105 0.00051 -0.00247 -0.00196 2.07281 R33 2.93770 0.00187 0.00042 0.00227 0.00273 2.94044 R34 2.07368 -0.00016 0.00023 -0.00170 -0.00148 2.07221 R35 2.94884 0.00032 -0.00041 -0.00285 -0.00328 2.94556 R36 2.08576 0.00057 0.00020 0.00166 0.00186 2.08762 R37 2.07758 -0.00047 -0.00016 -0.00163 -0.00180 2.07579 R38 2.70435 0.00048 -0.00075 -0.00357 -0.00430 2.70005 R39 2.57083 0.00083 0.00010 0.00236 0.00246 2.57329 R40 2.03927 0.00271 -0.00027 -0.00014 -0.00041 2.03886 R41 2.04353 0.00120 -0.00093 0.00028 -0.00064 2.04288 A1 1.75576 -0.00272 -0.00011 -0.00202 -0.00212 1.75363 A2 1.84374 -0.00107 -0.00136 0.00472 0.00336 1.84711 A3 1.93989 0.00245 0.00209 -0.00299 -0.00089 1.93900 A4 1.76676 -0.00117 -0.00130 0.00183 0.00053 1.76729 A5 2.09190 0.00159 0.00067 -0.00044 0.00023 2.09213 A6 2.03087 0.00012 -0.00039 -0.00038 -0.00077 2.03010 A7 1.74208 0.00013 -0.00005 -0.00102 -0.00108 1.74101 A8 1.76402 -0.00024 -0.00079 0.00322 0.00243 1.76645 A9 2.04448 0.00031 0.00176 0.00210 0.00387 2.04835 A10 1.85361 -0.00060 0.00011 -0.00202 -0.00191 1.85169 A11 1.98577 0.00096 0.00093 0.00051 0.00144 1.98721 A12 2.03671 -0.00062 -0.00193 -0.00262 -0.00455 2.03216 A13 2.24971 -0.00419 -0.00616 -0.00243 -0.00858 2.24113 A14 2.13198 0.00162 -0.00659 0.00627 -0.00032 2.13167 A15 1.96321 -0.00020 -0.00061 -0.00081 -0.00142 1.96179 A16 1.97475 0.00056 -0.00019 0.00453 0.00434 1.97909 A17 1.93650 0.00020 -0.00069 -0.00092 -0.00161 1.93489 A18 1.83924 0.00229 0.00185 0.00085 0.00269 1.84194 A19 1.89063 0.00031 -0.00102 0.00261 0.00159 1.89222 A20 1.91345 -0.00200 -0.00059 0.00175 0.00088 1.91433 A21 2.06419 -0.00007 0.00049 0.00005 0.00052 2.06470 A22 2.12930 0.00005 -0.00027 -0.00100 -0.00130 2.12801 A23 2.08504 -0.00000 -0.00019 -0.00021 -0.00043 2.08461 A24 2.01179 0.00661 0.00493 0.02406 0.02886 2.04064 A25 2.15208 -0.00620 -0.00423 -0.01386 -0.01825 2.13384 A26 2.11627 -0.00036 -0.00030 -0.00783 -0.00842 2.10785 A27 2.10020 -0.00043 0.00155 -0.00122 0.00025 2.10045 A28 1.90339 -0.00685 -0.00421 0.00740 0.00325 1.90664 A29 1.87818 0.00444 0.00643 -0.00404 0.00237 1.88055 A30 1.92908 0.00025 -0.00405 0.00333 -0.00063 1.92845 A31 1.91988 0.00143 0.00320 -0.00906 -0.00588 1.91400 A32 1.92249 0.00137 -0.00232 0.00321 0.00096 1.92345 A33 1.91034 -0.00059 0.00099 -0.00107 -0.00011 1.91023 A34 1.88619 -0.00495 -0.00640 -0.01183 -0.01811 1.86807 A35 1.83721 0.00237 0.00029 0.00700 0.00712 1.84433 A36 1.95347 0.00183 0.00215 0.00724 0.00945 1.96292 A37 1.99823 0.00222 0.00136 0.00367 0.00512 2.00335 A38 1.87349 0.00137 0.00299 0.00630 0.00929 1.88277 A39 1.91669 -0.00281 -0.00051 -0.01215 -0.01262 1.90407 A40 1.90969 -0.00399 -0.00757 0.00691 -0.00063 1.90907 A41 1.87194 0.00269 0.00065 0.00799 0.00862 1.88056 A42 1.90995 -0.00048 -0.00072 -0.00400 -0.00473 1.90523 A43 1.96774 0.00141 -0.00100 -0.00307 -0.00394 1.96380 A44 1.92295 0.00105 0.00523 -0.00346 0.00176 1.92470 A45 1.88022 -0.00063 0.00327 -0.00436 -0.00106 1.87915 A46 2.00686 -0.00190 -0.00107 0.00162 0.00057 2.00743 A47 1.92347 0.00282 0.00289 -0.00027 0.00270 1.92617 A48 1.96072 0.00026 -0.00084 0.00718 0.00625 1.96697 A49 1.80461 -0.00016 -0.00093 0.00970 0.00856 1.81317 A50 1.86735 -0.00028 0.00085 -0.01989 -0.01898 1.84837 A51 1.89152 -0.00082 -0.00097 0.00151 0.00058 1.89210 A52 1.94257 0.00006 0.00194 -0.00721 -0.00520 1.93737 A53 1.92940 0.00229 0.00220 0.00411 0.00635 1.93575 A54 1.92844 -0.00052 -0.00022 0.00066 0.00040 1.92884 A55 1.81206 -0.00252 -0.00046 -0.00202 -0.00262 1.80944 A56 1.93731 0.00111 -0.00160 0.00513 0.00357 1.94088 A57 1.91095 -0.00048 -0.00193 -0.00067 -0.00254 1.90841 A58 2.04930 0.00140 0.00046 0.00835 0.00874 2.05803 A59 2.17500 -0.00145 0.00060 -0.01388 -0.01336 2.16164 A60 2.05855 0.00014 -0.00099 0.00614 0.00496 2.06351 A61 2.03724 0.00018 0.00036 0.00070 0.00100 2.03824 A62 2.09504 -0.00024 0.00029 0.00206 0.00230 2.09734 A63 2.15083 0.00007 -0.00066 -0.00250 -0.00328 2.14756 A64 2.10309 0.00045 0.00054 0.00360 0.00403 2.10711 A65 2.04507 -0.00171 -0.00072 -0.00532 -0.00602 2.03906 A66 2.13490 0.00125 0.00016 0.00152 0.00169 2.13659 A67 2.03691 0.00015 -0.00021 0.00124 0.00097 2.03789 A68 2.14652 -0.00076 -0.00080 -0.00126 -0.00205 2.14447 A69 2.09923 0.00062 0.00102 -0.00023 0.00080 2.10003 D1 -1.05808 0.00228 0.00116 -0.01448 -0.01332 -1.07140 D2 0.77375 -0.00019 -0.00063 -0.01194 -0.01257 0.76118 D3 2.99138 0.00079 -0.00071 -0.01105 -0.01176 2.97962 D4 2.79988 -0.00402 -0.00716 -0.00260 -0.00976 2.79012 D5 0.90679 -0.00184 -0.00536 -0.00750 -0.01286 0.89393 D6 -1.35319 -0.00210 -0.00415 -0.00832 -0.01247 -1.36566 D7 1.26152 0.00260 -0.00161 0.02308 0.02147 1.28298 D8 3.08528 -0.00102 -0.00254 0.02284 0.02030 3.10558 D9 -0.89985 0.00018 -0.00301 0.02352 0.02050 -0.87935 D10 -2.99505 -0.00054 0.00223 0.00667 0.00891 -2.98614 D11 1.38906 0.00012 0.00233 0.00826 0.01059 1.39965 D12 -0.84374 0.00092 0.00432 0.00771 0.01203 -0.83171 D13 -0.86224 0.00046 0.00091 0.00387 0.00478 -0.85746 D14 0.96455 0.00010 0.00008 0.00645 0.00652 0.97107 D15 -3.05433 -0.00051 -0.00169 0.00172 0.00003 -3.05430 D16 -2.43655 0.00122 -0.00461 0.05803 0.05342 -2.38312 D17 2.03581 0.00133 -0.00431 0.05857 0.05426 2.09008 D18 -0.19871 0.00103 -0.00419 0.06161 0.05741 -0.14130 D19 -2.57830 0.00156 0.00740 -0.03018 -0.02273 -2.60103 D20 1.62279 0.00113 0.00227 -0.02115 -0.01887 1.60391 D21 -0.46239 -0.00101 -0.00046 -0.01931 -0.01983 -0.48222 D22 0.80116 -0.00291 0.00504 -0.14384 -0.13874 0.66243 D23 2.83189 -0.00235 0.00519 -0.13061 -0.12551 2.70638 D24 -1.34014 -0.00124 0.00541 -0.12402 -0.11858 -1.45872 D25 -1.65186 -0.00110 0.00379 -0.02247 -0.01876 -1.67063 D26 2.62707 0.00057 0.00184 -0.01819 -0.01627 2.61080 D27 0.50891 -0.00000 0.00295 -0.02052 -0.01758 0.49133 D28 -2.72735 -0.00051 -0.00021 0.03484 0.03464 -2.69271 D29 -0.58489 0.00080 -0.00180 0.03679 0.03496 -0.54993 D30 1.49650 -0.00014 -0.00107 0.03034 0.02926 1.52576 D31 2.53535 -0.00017 -0.00325 -0.01354 -0.01681 2.51854 D32 0.39563 -0.00117 0.00193 -0.01885 -0.01698 0.37866 D33 -1.63934 -0.00165 -0.00193 -0.01598 -0.01796 -1.65730 D34 0.03509 0.00049 -0.00023 0.02030 0.02009 0.05517 D35 -3.09411 -0.00023 0.00082 -0.00325 -0.00245 -3.09655 D36 3.07254 0.00030 0.00010 0.00724 0.00736 3.07990 D37 -0.05666 -0.00042 0.00115 -0.01631 -0.01518 -0.07183 D38 -2.87828 -0.00252 -0.00804 -0.06987 -0.07804 -2.95633 D39 1.36404 -0.00345 -0.00490 -0.07281 -0.07771 1.28633 D40 -0.76837 -0.00232 -0.00740 -0.06429 -0.07177 -0.84014 D41 0.18032 -0.00183 -0.00144 -0.03787 -0.03930 0.14102 D42 -1.86054 -0.00277 0.00170 -0.04081 -0.03897 -1.89951 D43 2.29023 -0.00164 -0.00080 -0.03229 -0.03302 2.25721 D44 -0.07671 -0.00309 -0.00062 -0.03492 -0.03538 -0.11209 D45 3.03799 0.00041 0.00348 -0.01109 -0.00724 3.03075 D46 -3.13718 -0.00345 -0.00694 -0.06584 -0.07296 3.07305 D47 -0.02247 0.00005 -0.00284 -0.04201 -0.04483 -0.06729 D48 -3.05885 -0.00051 -0.00547 -0.00113 -0.00624 -3.06509 D49 0.06582 -0.00087 -0.00624 -0.01406 -0.01996 0.04585 D50 -0.00507 0.00051 0.00166 0.03415 0.03565 0.03058 D51 3.11960 0.00015 0.00089 0.02122 0.02192 3.14153 D52 -3.13894 0.00310 0.00652 0.04502 0.05152 -3.08742 D53 0.03165 -0.00073 0.00210 0.01891 0.02119 0.05284 D54 3.13957 0.00013 0.00085 -0.01312 -0.01228 3.12729 D55 -0.01486 0.00087 -0.00023 0.01129 0.01101 -0.00385 D56 1.02361 -0.00380 -0.02273 0.01850 -0.00418 1.01943 D57 3.10510 -0.00222 -0.02750 0.03128 0.00372 3.10882 D58 -1.07698 -0.00134 -0.02022 0.02123 0.00096 -1.07602 D59 3.07960 -0.00165 -0.01559 0.01272 -0.00281 3.07679 D60 -1.12209 -0.00007 -0.02036 0.02549 0.00509 -1.11700 D61 0.97902 0.00081 -0.01308 0.01544 0.00233 0.98134 D62 -1.09632 -0.00058 -0.01381 0.00762 -0.00609 -1.10241 D63 0.98518 0.00099 -0.01858 0.02040 0.00181 0.98698 D64 3.08629 0.00188 -0.01130 0.01035 -0.00096 3.08533 D65 2.62368 0.00274 0.00346 -0.02841 -0.02503 2.59865 D66 0.52615 0.00042 0.00112 -0.03554 -0.03453 0.49162 D67 -1.46890 0.00152 0.00228 -0.03358 -0.03132 -1.50021 D68 -1.59076 -0.00054 -0.00346 -0.03628 -0.03976 -1.63052 D69 2.59490 -0.00286 -0.00580 -0.04341 -0.04926 2.54564 D70 0.59985 -0.00177 -0.00465 -0.04145 -0.04605 0.55381 D71 0.51795 0.00068 0.00100 -0.03462 -0.03362 0.48433 D72 -1.57957 -0.00164 -0.00134 -0.04175 -0.04312 -1.62269 D73 2.70856 -0.00055 -0.00018 -0.03979 -0.03991 2.66866 D74 -2.11739 -0.00072 -0.00428 -0.00582 -0.01008 -2.12747 D75 -0.04152 0.00055 -0.00097 -0.00572 -0.00667 -0.04819 D76 2.01007 -0.00090 -0.00423 -0.00519 -0.00942 2.00064 D77 2.06253 0.00158 0.00523 -0.01790 -0.01267 2.04986 D78 -2.14478 0.00285 0.00854 -0.01780 -0.00926 -2.15404 D79 -0.09320 0.00140 0.00528 -0.01727 -0.01201 -0.10521 D80 -0.06293 -0.00020 -0.00305 -0.00858 -0.01165 -0.07457 D81 2.01295 0.00107 0.00026 -0.00848 -0.00824 2.00471 D82 -2.21865 -0.00038 -0.00300 -0.00795 -0.01099 -2.22964 D83 -0.35356 0.00073 0.00372 0.00927 0.01297 -0.34059 D84 -2.43844 0.00096 0.00059 0.01688 0.01746 -2.42098 D85 1.77493 0.00126 0.00358 0.01232 0.01592 1.79084 D86 1.80000 -0.00013 0.00341 0.01686 0.02027 1.82027 D87 -0.28489 0.00010 0.00029 0.02447 0.02476 -0.26013 D88 -2.35471 0.00039 0.00328 0.01991 0.02322 -2.33149 D89 -2.50561 -0.00085 0.00356 -0.00047 0.00305 -2.50255 D90 1.69269 -0.00062 0.00043 0.00714 0.00755 1.70024 D91 -0.37713 -0.00033 0.00342 0.00258 0.00600 -0.37113 D92 3.11553 0.00048 -0.00214 0.00575 0.00356 3.11909 D93 0.00879 0.00032 -0.00243 0.01402 0.01160 0.02038 D94 -0.01283 -0.00029 -0.00103 -0.01942 -0.02048 -0.03330 D95 -3.11957 -0.00044 -0.00131 -0.01114 -0.01244 -3.13201 D96 0.02192 -0.00039 0.00025 -0.00399 -0.00371 0.01821 D97 3.12966 -0.00027 0.00049 -0.01205 -0.01159 3.11807 D98 -3.10186 0.00002 0.00108 0.00969 0.01087 -3.09099 D99 0.00588 0.00014 0.00131 0.00163 0.00299 0.00887 Item Value Threshold Converged? Maximum Force 0.006849 0.002500 NO RMS Force 0.001725 0.001667 NO Maximum Displacement 0.427292 0.010000 NO RMS Displacement 0.074178 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.944551 0.000000 3 O 1.633999 1.636465 0.000000 4 O 1.594212 3.289850 2.481679 0.000000 5 O 1.616767 3.276311 2.593317 2.482310 0.000000 6 O 4.083367 1.602540 2.476814 4.630583 4.598324 7 O 3.497778 1.610229 2.509069 3.078084 4.085921 8 O 7.207290 7.817284 7.997608 5.923598 6.803694 9 O 6.145590 7.318883 7.075544 4.680798 6.282666 10 O 4.017614 4.260157 4.497971 2.804790 3.826205 11 O 1.470651 4.136708 2.561772 2.653235 2.623917 12 O 3.488149 1.471303 2.656312 3.899367 3.081503 13 O 7.935838 7.571827 8.288410 6.865413 7.278066 14 N 8.505665 7.293316 8.422404 8.214381 7.355339 15 N 5.809580 5.433470 6.120306 4.939708 5.074716 16 N 7.920945 7.080043 8.049283 7.233446 6.974849 17 C 2.661680 4.525345 3.853946 1.445936 2.959444 18 C 5.385693 5.438827 5.858128 4.200772 4.985406 19 C 3.874226 4.913937 4.695089 2.417929 4.017642 20 C 5.864581 6.573190 6.689059 4.661256 5.412140 21 C 5.148400 6.376414 6.151835 3.816857 5.041556 22 C 7.238585 6.695694 7.502200 6.349105 6.451214 23 C 7.458146 6.443055 7.479250 7.022664 6.386736 24 C 5.176449 4.589236 5.363081 4.654899 4.239361 25 C 6.110004 5.168476 6.130549 5.822397 5.008220 26 H 2.179310 3.582997 2.896565 3.365886 0.969753 27 H 4.198616 2.178352 2.577820 4.688836 5.019368 28 H 4.049750 2.155372 3.268020 3.446367 4.341974 29 H 7.638132 7.908960 8.281587 6.394179 7.148715 30 H 6.237067 7.735107 7.294444 4.830182 6.484692 31 H 9.424279 8.192472 9.348001 9.045424 8.299947 32 H 8.487971 7.155305 8.313050 8.378969 7.287810 33 H 3.147902 5.343470 4.444281 2.063000 3.710260 34 H 2.754297 4.766291 4.114313 2.095971 2.475203 35 H 6.088903 5.859750 6.395440 4.783190 5.876589 36 H 4.276303 5.096726 4.890328 2.689265 4.751708 37 H 5.827753 6.680493 6.757814 4.862902 5.100329 38 H 5.112796 6.766027 6.342509 3.989985 4.895350 39 H 4.104048 3.717094 4.333616 3.686486 3.201540 40 H 5.987971 4.895536 5.887818 5.980620 4.796980 6 7 8 9 10 6 O 0.000000 7 O 2.567425 0.000000 8 O 9.346276 7.036477 0.000000 9 O 8.766739 6.406618 2.586341 0.000000 10 O 5.796309 3.578347 3.573180 3.429572 0.000000 11 O 4.942822 4.739716 8.248635 6.903572 5.307279 12 O 2.576871 2.620476 7.561196 7.521754 4.196607 13 O 8.970299 6.873433 2.793917 5.021630 4.070981 14 N 8.335149 7.403851 6.869927 8.717503 6.144704 15 N 6.897541 4.979916 3.344930 4.712647 2.326214 16 N 8.353457 6.769037 4.737007 6.752309 4.698651 17 C 5.977079 4.207156 4.825216 3.523321 2.410260 18 C 6.945362 4.705625 2.483446 3.305198 1.418249 19 C 6.404889 4.190076 3.572998 2.449061 1.433823 20 C 8.136072 5.935416 1.391985 2.449981 2.367257 21 C 7.906556 5.693990 2.424271 1.414037 2.416036 22 C 8.079674 6.187444 3.456117 5.420109 3.647915 23 C 7.640245 6.409206 5.617940 7.375030 4.823709 24 C 6.024756 4.509342 4.554753 5.613997 2.630303 25 C 6.423638 5.319070 5.589950 6.916501 3.982433 26 H 4.687002 4.678515 7.655188 7.221074 4.736143 27 H 0.970560 2.749020 9.685842 8.864818 6.138647 28 H 3.215006 0.969831 6.450912 6.130549 3.129192 29 H 9.405168 7.116545 0.981296 3.443182 3.793943 30 H 9.154947 6.883612 3.397857 0.967638 4.101565 31 H 9.218368 8.196700 7.135324 9.164144 6.816312 32 H 8.081157 7.462709 7.657717 9.359503 6.575476 33 H 6.685893 4.978135 5.245200 3.470669 3.356188 34 H 6.271371 4.748979 4.855485 3.986452 2.694160 35 H 7.260829 4.869841 2.567443 3.373417 2.098469 36 H 6.452209 4.086058 3.983442 2.412981 2.071340 37 H 8.275215 6.299709 2.084424 3.299279 2.791134 38 H 8.311568 6.297411 3.026697 2.072382 3.129404 39 H 5.230285 3.776970 4.874143 5.433423 2.201934 40 H 6.018482 5.356260 6.557761 7.703081 4.596960 11 12 13 14 15 11 O 0.000000 12 O 4.776225 0.000000 13 O 9.249296 6.982819 0.000000 14 N 9.876035 6.045909 4.567577 0.000000 15 N 7.175322 4.778193 2.287762 4.056367 0.000000 16 N 9.311879 6.127040 2.285168 2.283167 2.388673 17 C 3.474653 4.832437 6.203246 8.099536 4.506393 18 C 6.661894 5.156111 2.689984 5.524847 1.474656 19 C 4.886369 5.130766 4.952126 7.485041 3.561473 20 C 6.938281 6.304900 3.057203 6.379058 2.548727 21 C 6.016174 6.409113 4.532873 7.687215 3.728482 22 C 8.602090 5.955989 1.236899 3.536814 1.430699 23 C 8.847439 5.309363 3.473871 1.354065 2.702547 24 C 6.572490 3.681861 3.526051 3.620294 1.360673 25 C 7.489162 3.985835 4.023113 2.412373 2.366275 26 H 2.827551 3.243899 8.001808 7.599184 5.773537 27 H 4.872376 3.415275 9.499024 9.189994 7.474416 28 H 5.404711 2.647255 6.028821 6.599572 4.212892 29 H 8.783856 7.546450 1.888885 6.204550 2.994878 30 H 6.799974 8.024555 5.946656 9.550702 5.554867 31 H 10.806063 6.988382 4.636516 1.007819 4.609410 32 H 9.824942 5.818847 5.480406 1.005599 4.676272 33 H 3.529889 5.800486 6.981498 9.151004 5.469695 34 H 3.537561 4.780528 6.143640 7.691841 4.362685 35 H 7.368792 5.712375 2.529973 5.876467 2.090629 36 H 5.210771 5.561520 5.378288 8.159044 4.210265 37 H 6.869191 6.220902 3.310805 5.992710 2.570962 38 H 5.796131 6.744113 5.235848 8.102404 4.347919 39 H 5.504802 2.907284 4.368880 4.540750 2.083426 40 H 7.318148 3.541839 5.104110 2.708846 3.345979 16 17 18 19 20 16 N 0.000000 17 C 6.863590 0.000000 18 C 3.709277 3.574978 0.000000 19 C 5.937242 1.519149 2.331764 0.000000 20 C 4.471276 3.589647 1.550594 2.448964 0.000000 21 C 5.902807 2.557245 2.448287 1.556011 1.558722 22 C 1.352253 5.845816 2.476273 4.775961 3.207400 23 C 1.326768 6.834872 4.172489 6.152463 5.061120 24 C 2.767696 4.495871 2.483555 3.956793 3.532624 25 C 2.422663 5.768311 3.731226 5.315563 4.712353 26 H 7.485861 3.893884 5.838761 4.982895 6.265613 27 H 9.063477 6.102597 7.353122 6.573634 8.497780 28 H 5.891315 4.319725 4.056404 4.007625 5.417589 29 H 3.989031 5.430876 2.472209 4.122735 1.905846 30 H 7.637745 3.619370 4.166626 2.899236 3.232507 31 H 2.448434 8.865228 6.039563 8.138485 6.829134 32 H 3.212168 8.389050 6.139919 7.927416 7.040481 33 H 7.832895 1.095313 4.404198 2.151135 4.164314 34 H 6.601476 1.093372 3.689318 2.156539 3.542998 35 H 3.907283 4.266289 1.096882 2.847966 2.172628 36 H 6.532154 2.159842 2.873083 1.096566 3.132318 37 H 4.298000 3.761360 2.136244 2.995197 1.104719 38 H 6.453359 2.566410 3.279789 2.205497 2.184151 39 H 3.844809 3.683604 2.650503 3.427400 3.652455 40 H 3.403385 6.106199 4.604007 5.890082 5.577895 21 22 23 24 25 21 C 0.000000 22 C 4.645603 0.000000 23 C 6.349722 2.324180 0.000000 24 C 4.447103 2.426979 2.376549 0.000000 25 C 5.752891 2.789292 1.428807 1.361724 0.000000 26 H 5.957651 7.099861 6.761338 4.797445 5.357022 27 H 8.115103 8.687895 8.433352 6.709476 7.225502 28 H 5.404614 5.334991 5.590056 3.817622 4.606471 29 H 3.219071 2.745893 5.004821 4.304601 5.188884 30 H 1.949450 6.320482 8.209603 6.359618 7.675697 31 H 8.226099 3.799097 2.035453 4.409714 3.317427 32 H 8.254503 4.381167 2.069990 3.974675 2.632767 33 H 2.828160 6.751182 7.873829 5.558946 6.840953 34 H 2.776055 5.686824 6.478836 4.201792 5.378740 35 H 2.956566 2.643245 4.566898 3.221140 4.342142 36 H 2.158544 5.330549 6.825409 4.699826 6.048741 37 H 2.176609 3.225386 4.736683 3.294616 4.343067 38 H 1.098458 5.279405 6.805804 4.892176 6.138685 39 H 4.195117 3.385169 3.384140 1.078917 2.143260 40 H 6.472406 3.870245 2.210596 2.123532 1.081047 26 27 28 29 30 26 H 0.000000 27 H 5.160333 0.000000 28 H 4.980046 3.557713 0.000000 29 H 7.969979 9.804587 6.425199 0.000000 30 H 7.401582 9.187691 6.723763 4.312324 0.000000 31 H 8.575096 10.057643 7.347919 6.377522 10.027877 32 H 7.410733 8.982323 6.727013 7.053179 10.159860 33 H 4.567454 6.684084 5.193070 5.976183 3.273261 34 H 3.339094 6.523570 4.798531 5.439751 4.092700 35 H 6.749203 7.606307 4.149621 2.382639 4.311074 36 H 5.718915 6.487115 3.960885 4.513082 2.824144 37 H 5.858124 8.718549 5.805090 2.459268 3.917661 38 H 5.743534 8.528353 6.101095 3.883364 2.159952 39 H 3.808853 5.878268 3.254858 4.822091 6.076655 40 H 4.962156 6.890256 4.760040 6.219333 8.405038 31 32 33 34 35 31 H 0.000000 32 H 1.738725 0.000000 33 H 9.896173 9.460659 0.000000 34 H 8.484434 7.939248 1.786802 0.000000 35 H 6.272156 6.561958 4.996588 4.580453 0.000000 36 H 8.772109 8.624476 2.466792 3.066322 2.997099 37 H 6.487465 6.600263 4.393675 3.382980 3.009566 38 H 8.677603 8.617456 2.641759 2.473321 3.954554 39 H 5.394991 4.741963 4.773237 3.395657 3.486499 40 H 3.709728 2.507196 7.187940 5.654099 5.262480 36 37 38 39 40 36 H 0.000000 37 H 3.894622 0.000000 38 H 2.945665 2.303815 0.000000 39 H 4.201221 3.438667 4.560808 0.000000 40 H 6.639669 5.140958 6.770922 2.486016 0.000000 Framework group C1[X(C9H15N3O11P2)] Deg. of freedom 114 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.223654 0.690623 -0.885692 2 15 0 -2.832054 -1.670356 0.829770 3 8 0 -3.720637 -0.484968 0.134575 4 8 0 -2.176710 1.455751 0.041670 5 8 0 -2.238379 -0.031827 -1.944575 6 8 0 -4.007742 -2.549635 1.472234 7 8 0 -2.150574 -0.874565 2.052528 8 8 0 3.610477 2.710868 0.190547 9 8 0 1.560026 4.183676 0.752374 10 8 0 0.535682 0.919419 0.512977 11 8 0 -4.368893 1.418598 -1.452520 12 8 0 -1.925059 -2.434613 -0.040864 13 8 0 4.522404 0.128922 0.745445 14 7 0 3.829084 -4.063674 -0.929132 15 7 0 2.398925 -0.405060 0.082454 16 7 0 4.185422 -1.984690 -0.055231 17 6 0 -1.147757 2.312313 -0.504487 18 6 0 1.951848 0.905874 0.588601 19 6 0 0.070914 2.271244 0.401586 20 6 0 2.427612 2.122072 -0.247372 21 6 0 1.246591 3.133802 -0.141506 22 6 0 3.775825 -0.740149 0.279339 23 6 0 3.338130 -2.843430 -0.607478 24 6 0 1.543768 -1.288871 -0.499796 25 6 0 1.971218 -2.525798 -0.876084 26 1 0 -2.720012 -0.581558 -2.581951 27 1 0 -4.645925 -2.025836 1.982473 28 1 0 -1.212491 -1.106331 2.135342 29 1 0 4.181701 1.968024 0.481798 30 1 0 1.097582 4.981974 0.460501 31 1 0 4.786152 -4.271460 -0.691344 32 1 0 3.243567 -4.790871 -1.302742 33 1 0 -1.546309 3.331917 -0.540193 34 1 0 -0.878515 1.991115 -1.514340 35 1 0 2.317731 1.012250 1.617175 36 1 0 -0.184570 2.647390 1.399433 37 1 0 2.489605 1.766178 -1.291354 38 1 0 1.018776 3.532837 -1.139245 39 1 0 0.519613 -0.970392 -0.617009 40 1 0 1.281055 -3.230634 -1.318286 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2463483 0.1358507 0.0990648 413 basis functions, 808 primitive gaussians, 413 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2904.0963298504 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -2026.55421084 A.U. after 12 cycles Convg = 0.8496D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007722553 RMS 0.001671206 Step number 16 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.46D-01 RLast= 3.54D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00280 0.00700 0.00873 0.01199 0.01521 Eigenvalues --- 0.01672 0.02131 0.02351 0.02519 0.02593 Eigenvalues --- 0.02608 0.02658 0.02873 0.02912 0.03239 Eigenvalues --- 0.03278 0.03312 0.03731 0.04311 0.04413 Eigenvalues --- 0.04982 0.05179 0.05196 0.05279 0.05445 Eigenvalues --- 0.05524 0.05616 0.05674 0.05784 0.05831 Eigenvalues --- 0.06158 0.06248 0.06873 0.07122 0.07740 Eigenvalues --- 0.08135 0.09284 0.11131 0.11720 0.13721 Eigenvalues --- 0.13834 0.13969 0.14507 0.14704 0.14862 Eigenvalues --- 0.15220 0.15971 0.15994 0.15996 0.16002 Eigenvalues --- 0.16004 0.16028 0.16106 0.16222 0.16277 Eigenvalues --- 0.16991 0.18261 0.19504 0.19905 0.20648 Eigenvalues --- 0.21312 0.21494 0.21937 0.22134 0.22565 Eigenvalues --- 0.24046 0.24552 0.24900 0.24998 0.25851 Eigenvalues --- 0.26662 0.26959 0.27582 0.28371 0.29170 Eigenvalues --- 0.33677 0.33991 0.34210 0.34273 0.34350 Eigenvalues --- 0.34689 0.36016 0.38665 0.41221 0.42001 Eigenvalues --- 0.43378 0.46018 0.47567 0.48850 0.49777 Eigenvalues --- 0.51080 0.51141 0.51802 0.53435 0.56375 Eigenvalues --- 0.57679 0.61081 0.61117 0.62724 0.66279 Eigenvalues --- 0.67616 0.73577 0.77085 0.77249 0.85466 Eigenvalues --- 0.92131 0.93496 0.94230 0.97515 0.98454 Eigenvalues --- 0.99939 1.00008 1.04388 1.743901000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.237 < 0.560 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.43152 0.20253 0.10850 0.12659 0.09304 DIIS coeff's: 0.03781 Cosine: 0.642 > 0.620 Length: 1.011 GDIIS step was calculated using 6 of the last 16 vectors. Maximum step size ( 0.354) exceeded in Quadratic search. -- Step size scaled by 0.961 Iteration 1 RMS(Cart)= 0.05228578 RMS(Int)= 0.00087676 Iteration 2 RMS(Cart)= 0.00214093 RMS(Int)= 0.00008726 Iteration 3 RMS(Cart)= 0.00000136 RMS(Int)= 0.00008726 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008726 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.08781 -0.00062 0.00062 0.00011 0.00074 3.08855 R2 3.01262 -0.00086 0.00019 0.00053 0.00072 3.01334 R3 3.05525 -0.00158 0.00188 -0.00194 -0.00006 3.05519 R4 2.77913 0.00091 -0.00007 0.00051 0.00043 2.77956 R5 3.09247 0.00039 0.00153 -0.00094 0.00059 3.09306 R6 3.02836 -0.00072 0.00318 -0.00255 0.00063 3.02899 R7 3.04289 -0.00041 0.00238 -0.00196 0.00042 3.04331 R8 2.78036 0.00165 -0.00129 0.00191 0.00062 2.78098 R9 2.73242 -0.00271 -0.00006 -0.00085 -0.00091 2.73151 R10 1.83257 0.00196 -0.00166 0.00366 0.00200 1.83457 R11 1.83409 0.00183 -0.00159 0.00351 0.00192 1.83601 R12 1.83272 0.00216 -0.00180 0.00407 0.00227 1.83499 R13 2.63047 -0.00006 0.00105 0.00010 0.00115 2.63162 R14 1.85438 0.00140 0.00178 -0.00200 -0.00022 1.85416 R15 2.67214 -0.00047 -0.00056 -0.00041 -0.00098 2.67117 R16 1.82857 0.00001 0.00062 -0.00057 0.00005 1.82862 R17 2.68010 -0.00358 -0.00440 0.00247 -0.00178 2.67832 R18 2.70953 -0.00232 -0.00121 0.00133 0.00024 2.70978 R19 2.33740 0.00055 -0.00292 0.00186 -0.00106 2.33634 R20 2.55881 0.00169 -0.00230 0.00415 0.00185 2.56066 R21 1.90450 0.00140 -0.00201 0.00377 0.00176 1.90626 R22 1.90031 0.00126 -0.00187 0.00341 0.00154 1.90185 R23 2.78670 -0.00309 -0.00503 0.00472 -0.00031 2.78639 R24 2.70363 -0.00230 0.00315 -0.00087 0.00224 2.70587 R25 2.57130 0.00130 0.00097 -0.00038 0.00057 2.57187 R26 2.55539 0.00278 -0.00270 0.00613 0.00342 2.55881 R27 2.50723 0.00049 -0.00128 0.00094 -0.00031 2.50692 R28 2.87078 -0.00262 -0.00519 0.00392 -0.00127 2.86951 R29 2.06984 0.00008 0.00026 -0.00007 0.00019 2.07003 R30 2.06617 0.00035 -0.00000 0.00017 0.00016 2.06634 R31 2.93020 -0.00041 0.00415 -0.00323 0.00081 2.93101 R32 2.07281 0.00055 0.00222 -0.00233 -0.00011 2.07270 R33 2.94044 -0.00002 0.00086 0.00099 0.00183 2.94226 R34 2.07221 0.00014 0.00089 -0.00083 0.00006 2.07227 R35 2.94556 0.00234 -0.00076 0.00209 0.00120 2.94676 R36 2.08762 -0.00000 -0.00044 0.00053 0.00009 2.08771 R37 2.07579 -0.00015 0.00021 -0.00025 -0.00005 2.07574 R38 2.70005 0.00245 -0.00092 0.00300 0.00212 2.70217 R39 2.57329 -0.00059 -0.00049 -0.00059 -0.00108 2.57221 R40 2.03886 0.00209 -0.00139 0.00414 0.00275 2.04161 R41 2.04288 0.00147 -0.00221 0.00432 0.00211 2.04500 A1 1.75363 -0.00309 0.00408 -0.00806 -0.00399 1.74965 A2 1.84711 -0.00119 -0.00134 0.00012 -0.00122 1.84588 A3 1.93900 0.00268 0.00085 0.00217 0.00302 1.94202 A4 1.76729 -0.00172 -0.00094 -0.00173 -0.00266 1.76463 A5 2.09213 0.00216 -0.00200 0.00406 0.00207 2.09420 A6 2.03010 0.00021 -0.00026 0.00175 0.00150 2.03160 A7 1.74101 0.00054 -0.00014 0.00107 0.00093 1.74194 A8 1.76645 -0.00032 -0.00223 0.00205 -0.00018 1.76628 A9 2.04835 -0.00031 0.00347 -0.00506 -0.00159 2.04676 A10 1.85169 -0.00059 0.00067 -0.00221 -0.00154 1.85015 A11 1.98721 0.00098 -0.00003 0.00109 0.00107 1.98828 A12 2.03216 -0.00034 -0.00181 0.00291 0.00110 2.03326 A13 2.24113 -0.00344 -0.00268 0.00570 0.00301 2.24414 A14 2.13167 0.00225 -0.01461 0.02244 0.00783 2.13950 A15 1.96179 0.00010 -0.00041 0.00030 -0.00010 1.96168 A16 1.97909 0.00022 -0.00204 0.00131 -0.00073 1.97836 A17 1.93489 0.00069 -0.00015 0.00147 0.00132 1.93621 A18 1.84194 -0.00086 -0.00484 0.00970 0.00487 1.84680 A19 1.89222 -0.00022 -0.00357 0.00329 -0.00028 1.89194 A20 1.91433 0.00027 -0.00592 0.00080 -0.00511 1.90922 A21 2.06470 -0.00012 0.00161 -0.00227 -0.00063 2.06407 A22 2.12801 0.00010 -0.00044 0.00094 0.00053 2.12854 A23 2.08461 -0.00000 -0.00028 0.00040 0.00015 2.08476 A24 2.04064 -0.00772 -0.00100 0.00319 0.00249 2.04313 A25 2.13384 0.00514 0.00204 -0.00678 -0.00441 2.12943 A26 2.10785 0.00259 -0.00147 0.00256 0.00127 2.10911 A27 2.10045 -0.00103 0.00378 -0.00439 -0.00061 2.09984 A28 1.90664 -0.00767 -0.00208 -0.00684 -0.00887 1.89777 A29 1.88055 0.00428 0.00574 0.00256 0.00833 1.88888 A30 1.92845 0.00059 -0.00324 -0.00198 -0.00517 1.92327 A31 1.91400 0.00235 0.00563 -0.00126 0.00440 1.91840 A32 1.92345 0.00128 -0.00676 0.00754 0.00080 1.92425 A33 1.91023 -0.00076 0.00087 -0.00018 0.00067 1.91090 A34 1.86807 0.00058 0.00843 -0.00634 0.00215 1.87023 A35 1.84433 0.00151 0.00041 -0.00420 -0.00389 1.84044 A36 1.96292 -0.00016 -0.00823 0.00635 -0.00176 1.96116 A37 2.00335 -0.00116 0.00074 0.00655 0.00752 2.01088 A38 1.88277 -0.00122 0.00086 -0.00819 -0.00734 1.87544 A39 1.90407 0.00050 -0.00290 0.00623 0.00343 1.90751 A40 1.90907 -0.00306 -0.01099 0.00808 -0.00278 1.90628 A41 1.88056 0.00069 -0.00301 0.00531 0.00238 1.88294 A42 1.90523 -0.00005 0.00319 -0.00740 -0.00435 1.90088 A43 1.96380 0.00230 -0.00225 0.00970 0.00760 1.97140 A44 1.92470 0.00043 0.00880 -0.01195 -0.00320 1.92150 A45 1.87915 -0.00029 0.00415 -0.00403 0.00015 1.87931 A46 2.00743 -0.00226 -0.00686 0.00761 0.00100 2.00843 A47 1.92617 0.00439 0.00892 0.00328 0.01232 1.93849 A48 1.96697 -0.00172 -0.00523 0.00006 -0.00518 1.96179 A49 1.81317 -0.00156 -0.00534 -0.00493 -0.01072 1.80245 A50 1.84837 0.00190 0.01098 -0.00409 0.00686 1.85523 A51 1.89210 -0.00080 -0.00240 -0.00298 -0.00527 1.88684 A52 1.93737 -0.00042 0.00660 -0.00404 0.00261 1.93998 A53 1.93575 0.00162 0.00415 -0.00132 0.00307 1.93882 A54 1.92884 -0.00019 -0.00067 0.00214 0.00135 1.93019 A55 1.80944 -0.00085 0.00155 -0.00630 -0.00494 1.80450 A56 1.94088 0.00070 -0.00750 0.00592 -0.00139 1.93949 A57 1.90841 -0.00087 -0.00434 0.00324 -0.00108 1.90733 A58 2.05803 -0.00269 -0.00173 0.00286 0.00126 2.05930 A59 2.16164 0.00349 0.00353 -0.00362 0.00006 2.16170 A60 2.06351 -0.00081 -0.00210 0.00076 -0.00132 2.06219 A61 2.03824 -0.00017 0.00085 -0.00100 -0.00013 2.03810 A62 2.09734 -0.00064 0.00041 -0.00185 -0.00143 2.09591 A63 2.14756 0.00081 -0.00129 0.00280 0.00158 2.14914 A64 2.10711 -0.00132 0.00152 -0.00109 0.00039 2.10750 A65 2.03906 0.00057 0.00167 -0.00344 -0.00172 2.03733 A66 2.13659 0.00076 -0.00306 0.00446 0.00144 2.13803 A67 2.03789 -0.00023 -0.00049 -0.00018 -0.00065 2.03724 A68 2.14447 -0.00001 -0.00172 0.00153 -0.00019 2.14428 A69 2.10003 0.00024 0.00237 -0.00149 0.00087 2.10090 D1 -1.07140 0.00336 0.00194 0.01125 0.01319 -1.05821 D2 0.76118 0.00013 0.00199 0.00666 0.00865 0.76983 D3 2.97962 0.00130 0.00128 0.01034 0.01163 2.99124 D4 2.79012 -0.00414 0.00414 -0.01589 -0.01175 2.77836 D5 0.89393 -0.00159 0.00467 -0.01337 -0.00870 0.88522 D6 -1.36566 -0.00190 0.00730 -0.01715 -0.00983 -1.37549 D7 1.28298 0.00289 -0.02178 0.02566 0.00388 1.28686 D8 3.10558 -0.00136 -0.01808 0.01642 -0.00166 3.10392 D9 -0.87935 0.00020 -0.02167 0.02156 -0.00011 -0.87946 D10 -2.98614 -0.00034 -0.00543 -0.00372 -0.00915 -2.99530 D11 1.39965 0.00022 -0.00555 -0.00220 -0.00774 1.39191 D12 -0.83171 0.00112 -0.00364 -0.00434 -0.00799 -0.83971 D13 -0.85746 0.00031 -0.00144 0.00018 -0.00126 -0.85872 D14 0.97107 0.00000 -0.00370 0.00219 -0.00152 0.96956 D15 -3.05430 -0.00020 -0.00557 0.00504 -0.00052 -3.05483 D16 -2.38312 0.00161 -0.04895 0.04668 -0.00227 -2.38539 D17 2.09008 0.00130 -0.04822 0.04543 -0.00279 2.08729 D18 -0.14130 0.00074 -0.04741 0.04366 -0.00375 -0.14505 D19 -2.60103 0.00229 0.00194 -0.00382 -0.00190 -2.60292 D20 1.60391 0.00130 -0.00702 0.00004 -0.00696 1.59695 D21 -0.48222 -0.00074 -0.00968 -0.00015 -0.00984 -0.49206 D22 0.66243 0.00152 0.06306 -0.03209 0.03096 0.69339 D23 2.70638 0.00117 0.05782 -0.03109 0.02665 2.73303 D24 -1.45872 0.00210 0.05756 -0.03254 0.02510 -1.43362 D25 -1.67063 -0.00050 0.03190 -0.03532 -0.00359 -1.67422 D26 2.61080 -0.00017 0.02330 -0.02439 -0.00094 2.60986 D27 0.49133 -0.00003 0.02646 -0.02905 -0.00256 0.48877 D28 -2.69271 0.00009 -0.02842 0.00010 -0.02813 -2.72084 D29 -0.54993 -0.00015 -0.02237 0.00212 -0.02028 -0.57021 D30 1.52576 0.00131 -0.02997 0.01052 -0.01952 1.50624 D31 2.51854 0.00068 0.01750 -0.03006 -0.01257 2.50597 D32 0.37866 -0.00070 0.02840 -0.05009 -0.02164 0.35702 D33 -1.65730 -0.00070 0.02343 -0.04429 -0.02081 -1.67811 D34 0.05517 -0.00009 -0.00709 0.00504 -0.00205 0.05312 D35 -3.09655 0.00019 0.00065 -0.00096 -0.00030 -3.09685 D36 3.07990 -0.00033 0.00255 -0.00412 -0.00157 3.07833 D37 -0.07183 -0.00004 0.01030 -0.01011 0.00018 -0.07165 D38 -2.95633 0.00007 0.02084 0.00318 0.02407 -2.93226 D39 1.28633 -0.00153 0.01403 0.00888 0.02308 1.30941 D40 -0.84014 -0.00048 0.01643 0.00260 0.01913 -0.82101 D41 0.14102 0.00013 0.03309 -0.02325 0.00969 0.15070 D42 -1.89951 -0.00146 0.02628 -0.01754 0.00870 -1.89081 D43 2.25721 -0.00042 0.02868 -0.02382 0.00475 2.26196 D44 -0.11209 0.00033 0.01434 -0.01551 -0.00126 -0.11335 D45 3.03075 0.00021 0.01754 -0.01808 -0.00069 3.03007 D46 3.07305 0.00019 0.00235 0.01075 0.01310 3.08615 D47 -0.06729 0.00008 0.00555 0.00818 0.01367 -0.05362 D48 -3.06509 0.00003 -0.01795 0.02364 0.00544 -3.05965 D49 0.04585 0.00029 -0.01163 0.02137 0.00950 0.05535 D50 0.03058 -0.00016 -0.00576 -0.00378 -0.00945 0.02113 D51 3.14153 0.00010 0.00056 -0.00605 -0.00539 3.13614 D52 -3.08742 -0.00011 0.00224 -0.01029 -0.00812 -3.09554 D53 0.05284 0.00001 -0.00112 -0.00755 -0.00873 0.04411 D54 3.12729 0.00012 0.00529 -0.00366 0.00162 3.12892 D55 -0.00385 -0.00016 -0.00273 0.00255 -0.00017 -0.00402 D56 1.01943 -0.00309 0.02763 0.01769 0.04539 1.06482 D57 3.10882 -0.00282 0.01536 0.03608 0.05139 -3.12298 D58 -1.07602 -0.00136 0.02534 0.02913 0.05444 -1.02158 D59 3.07679 -0.00104 0.03671 0.01603 0.05280 3.12959 D60 -1.11700 -0.00078 0.02444 0.03442 0.05880 -1.05821 D61 0.98134 0.00069 0.03442 0.02747 0.06185 1.04319 D62 -1.10241 0.00033 0.03709 0.01977 0.05696 -1.04545 D63 0.98698 0.00059 0.02482 0.03816 0.06296 1.04994 D64 3.08533 0.00206 0.03481 0.03122 0.06601 -3.13185 D65 2.59865 0.00339 0.00982 0.05177 0.06158 2.66023 D66 0.49162 0.00030 0.00631 0.04682 0.05316 0.54478 D67 -1.50021 0.00110 0.00693 0.05385 0.06086 -1.43935 D68 -1.63052 0.00446 0.02107 0.04479 0.06585 -1.56467 D69 2.54564 0.00137 0.01756 0.03984 0.05742 2.60306 D70 0.55381 0.00217 0.01818 0.04687 0.06512 0.61893 D71 0.48433 0.00245 0.02079 0.04331 0.06407 0.54840 D72 -1.62269 -0.00063 0.01728 0.03835 0.05565 -1.56704 D73 2.66866 0.00016 0.01790 0.04539 0.06335 2.73201 D74 -2.12747 -0.00030 -0.03223 0.08261 0.05053 -2.07695 D75 -0.04819 0.00091 -0.02302 0.07544 0.05259 0.00440 D76 2.00064 -0.00026 -0.03069 0.07851 0.04790 2.04855 D77 2.04986 0.00163 -0.01535 0.06297 0.04766 2.09752 D78 -2.15404 0.00285 -0.00614 0.05581 0.04972 -2.10432 D79 -0.10521 0.00168 -0.01381 0.05887 0.04504 -0.06017 D80 -0.07457 -0.00015 -0.02787 0.07459 0.04675 -0.02782 D81 2.00471 0.00106 -0.01865 0.06742 0.04882 2.05352 D82 -2.22964 -0.00011 -0.02633 0.07049 0.04413 -2.18551 D83 -0.34059 0.00079 0.02831 -0.08911 -0.06082 -0.40141 D84 -2.42098 0.00098 0.01741 -0.08010 -0.06257 -2.48355 D85 1.79084 0.00103 0.02722 -0.08512 -0.05784 1.73301 D86 1.82027 -0.00048 0.02160 -0.08123 -0.05953 1.76073 D87 -0.26013 -0.00029 0.01071 -0.07221 -0.06128 -0.32141 D88 -2.33149 -0.00024 0.02051 -0.07723 -0.05655 -2.38804 D89 -2.50255 0.00062 0.03056 -0.08932 -0.05879 -2.56134 D90 1.70024 0.00081 0.01966 -0.08031 -0.06054 1.63970 D91 -0.37113 0.00086 0.02947 -0.08533 -0.05581 -0.42693 D92 3.11909 -0.00020 -0.00585 0.00848 0.00267 3.12175 D93 0.02038 -0.00025 -0.01061 0.01226 0.00163 0.02201 D94 -0.03330 0.00009 0.00242 0.00207 0.00452 -0.02878 D95 -3.13201 0.00005 -0.00234 0.00586 0.00349 -3.12852 D96 0.01821 0.00011 0.00183 -0.00126 0.00054 0.01875 D97 3.11807 0.00015 0.00638 -0.00486 0.00152 3.11959 D98 -3.09099 -0.00016 -0.00489 0.00128 -0.00370 -3.09469 D99 0.00887 -0.00012 -0.00034 -0.00232 -0.00272 0.00616 Item Value Threshold Converged? Maximum Force 0.007723 0.002500 NO RMS Force 0.001671 0.001667 NO Maximum Displacement 0.275729 0.010000 NO RMS Displacement 0.052777 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.947323 0.000000 3 O 1.634389 1.636778 0.000000 4 O 1.594592 3.281227 2.478151 0.000000 5 O 1.616735 3.282302 2.592405 2.479861 0.000000 6 O 4.086433 1.602873 2.478281 4.622698 4.605423 7 O 3.496228 1.610451 2.509302 3.064550 4.088729 8 O 7.219064 7.818276 8.005823 5.936942 6.808404 9 O 6.162995 7.259395 7.050757 4.677243 6.321536 10 O 4.024242 4.246269 4.496936 2.817216 3.819981 11 O 1.470881 4.141458 2.564924 2.655348 2.625295 12 O 3.493214 1.471633 2.655580 3.891937 3.091130 13 O 7.964340 7.582541 8.306631 6.883360 7.314783 14 N 8.562783 7.366317 8.486405 8.257241 7.409598 15 N 5.844318 5.466964 6.154727 4.968985 5.104917 16 N 7.966318 7.125193 8.093384 7.267041 7.022267 17 C 2.667324 4.511159 3.850697 1.445455 2.959696 18 C 5.396017 5.437743 5.863722 4.209352 4.991616 19 C 3.871046 4.876989 4.674349 2.409361 4.017419 20 C 5.862858 6.565734 6.683438 4.652558 5.416247 21 C 5.168074 6.360912 6.150243 3.815940 5.084136 22 C 7.275076 6.724518 7.533990 6.375655 6.490930 23 C 7.510777 6.507207 7.536611 7.062755 6.436958 24 C 5.224464 4.649033 5.417171 4.696746 4.276906 25 C 6.165787 5.244040 6.195475 5.867281 5.055879 26 H 2.179982 3.593829 2.897665 3.364876 0.970813 27 H 4.199629 2.178924 2.579733 4.680384 5.024291 28 H 4.051988 2.157327 3.270519 3.434942 4.349269 29 H 7.650615 7.922871 8.298765 6.417739 7.139650 30 H 6.270792 7.684745 7.279922 4.832590 6.550737 31 H 9.479670 8.259074 9.407808 9.086151 8.354925 32 H 8.548883 7.239634 8.384911 8.425253 7.342449 33 H 3.156971 5.338772 4.451169 2.068735 3.707415 34 H 2.760317 4.746701 4.107858 2.091956 2.471492 35 H 6.089954 5.842433 6.388779 4.783255 5.874573 36 H 4.239727 5.005123 4.823299 2.651362 4.721823 37 H 5.783871 6.660331 6.722197 4.810515 5.068812 38 H 5.155172 6.788456 6.368357 3.996370 4.981854 39 H 4.151915 3.784869 4.393000 3.731864 3.228483 40 H 6.051369 4.990845 5.966559 6.031682 4.847588 6 7 8 9 10 6 O 0.000000 7 O 2.566381 0.000000 8 O 9.346712 7.039454 0.000000 9 O 8.694145 6.306822 2.621061 0.000000 10 O 5.783212 3.571637 3.585524 3.410527 0.000000 11 O 4.948922 4.736930 8.261144 6.940405 5.317304 12 O 2.578326 2.621833 7.555771 7.478181 4.170168 13 O 8.975559 6.877329 2.788489 4.972929 4.072974 14 N 8.414736 7.477547 6.833827 8.694955 6.141744 15 N 6.930068 5.018094 3.319531 4.681931 2.327184 16 N 8.398190 6.813881 4.708524 6.718781 4.698435 17 C 5.964928 4.183040 4.825014 3.552138 2.407433 18 C 6.943111 4.707221 2.485105 3.262793 1.417308 19 C 6.365939 4.140255 3.599498 2.451646 1.433952 20 C 8.127084 5.921432 1.392593 2.452683 2.363394 21 C 7.884314 5.649277 2.435586 1.413521 2.419029 22 C 8.105937 6.214643 3.432772 5.380509 3.648309 23 C 7.707540 6.474941 5.582659 7.350351 4.820608 24 C 6.084279 4.576669 4.525176 5.599642 2.628320 25 C 6.502309 5.398232 5.555318 6.902583 3.978557 26 H 4.699798 4.685753 7.658768 7.266990 4.728414 27 H 0.971576 2.746756 9.688698 8.785454 6.131097 28 H 3.214595 0.971034 6.450319 6.018982 3.116170 29 H 9.422180 7.148975 0.981177 3.475946 3.815607 30 H 9.088608 6.780966 3.419273 0.967664 4.091068 31 H 9.290455 8.263199 7.101555 9.136255 6.814464 32 H 8.175979 7.548047 7.620598 9.342058 6.571888 33 H 6.685241 4.963266 5.233446 3.507199 3.357083 34 H 6.256033 4.720191 4.838944 4.047656 2.665514 35 H 7.240780 4.855071 2.588819 3.285715 2.096392 36 H 6.354578 3.977006 4.052337 2.415771 2.068354 37 H 8.255937 6.275461 2.081461 3.312505 2.760834 38 H 8.326771 6.278507 3.011345 2.072864 3.150467 39 H 5.296714 3.855839 4.846283 5.426142 2.198046 40 H 6.120591 5.452839 6.523243 7.697738 4.593488 11 12 13 14 15 11 O 0.000000 12 O 4.784639 0.000000 13 O 9.278611 6.996902 0.000000 14 N 9.933090 6.117655 4.569480 0.000000 15 N 7.208371 4.805101 2.289200 4.057163 0.000000 16 N 9.356885 6.171751 2.286332 2.283767 2.390296 17 C 3.487854 4.818025 6.207273 8.114499 4.510954 18 C 6.672430 5.149197 2.695476 5.525468 1.474493 19 C 4.890851 5.096802 4.955391 7.491751 3.565747 20 C 6.934953 6.302053 3.092070 6.394524 2.555068 21 C 6.040310 6.409674 4.539802 7.716795 3.741175 22 C 8.638265 5.984380 1.236338 3.539027 1.431885 23 C 8.899189 5.371837 3.474464 1.355041 2.702319 24 C 6.617342 3.732529 3.528180 3.620608 1.360973 25 C 7.542726 4.058004 4.025321 2.413202 2.366299 26 H 2.829596 3.259424 8.041973 7.657884 5.803445 27 H 4.875371 3.417120 9.502581 9.269440 7.508713 28 H 5.405546 2.650722 6.029403 6.673699 4.250931 29 H 8.795066 7.541670 1.877864 6.132843 2.955615 30 H 6.855883 7.998918 5.905567 9.551705 5.539414 31 H 10.861842 7.054400 4.638268 1.008750 4.611026 32 H 9.886011 5.900845 5.482956 1.006415 4.677462 33 H 3.547779 5.792491 6.974641 9.157836 5.466010 34 H 3.558352 4.757890 6.140757 7.686733 4.345515 35 H 7.371267 5.689191 2.517056 5.869576 2.085028 36 H 5.188613 5.477787 5.379699 8.148019 4.209080 37 H 6.816588 6.215032 3.413265 6.055898 2.606868 38 H 5.834581 6.796334 5.273864 8.190606 4.398266 39 H 5.547340 2.959061 4.371054 4.543215 2.083789 40 H 7.379331 3.636090 5.107463 2.709310 3.347391 16 17 18 19 20 16 N 0.000000 17 C 6.874232 0.000000 18 C 3.712373 3.565041 0.000000 19 C 5.943115 1.518479 2.326898 0.000000 20 C 4.493499 3.565841 1.551024 2.445465 0.000000 21 C 5.923896 2.563970 2.438813 1.556979 1.559358 22 C 1.354065 5.852266 2.479027 4.779956 3.230475 23 C 1.326602 6.847653 4.171987 6.158248 5.074640 24 C 2.769407 4.507393 2.480652 3.963962 3.532710 25 C 2.424550 5.782689 3.728807 5.322555 4.717512 26 H 7.536568 3.896680 5.844870 4.984164 6.272280 27 H 9.107983 6.090695 7.352959 6.534432 8.485991 28 H 5.935921 4.293355 4.054931 3.953382 5.404028 29 H 3.930548 5.432518 2.488917 4.158600 1.909644 30 H 7.621221 3.662771 4.132307 2.903271 3.234378 31 H 2.448861 8.879656 6.041898 8.145033 6.848998 32 H 3.213611 8.405667 6.139999 7.934557 7.052924 33 H 7.833810 1.095414 4.388936 2.153820 4.123235 34 H 6.596339 1.093458 3.661064 2.156590 3.513358 35 H 3.899549 4.251430 1.096824 2.832121 2.175500 36 H 6.526705 2.156960 2.875400 1.096596 3.151449 37 H 4.380100 3.685049 2.141932 2.956062 1.104767 38 H 6.522675 2.573307 3.290404 2.205328 2.183891 39 H 3.847923 3.692947 2.644593 3.432774 3.640525 40 H 3.405830 6.124454 4.602074 5.899013 5.580786 21 22 23 24 25 21 C 0.000000 22 C 4.659238 0.000000 23 C 6.375850 2.325206 0.000000 24 C 4.471621 2.429148 2.376557 0.000000 25 C 5.782266 2.791806 1.429929 1.361154 0.000000 26 H 6.006162 7.142031 6.814639 4.832993 5.405446 27 H 8.084923 8.713922 8.500728 6.771248 7.304767 28 H 5.356327 5.360688 5.656818 3.887092 4.687670 29 H 3.234276 2.700296 4.936435 4.253693 5.124277 30 H 1.948828 6.294560 8.206766 6.366383 7.686022 31 H 8.253735 3.801333 2.036714 4.410960 3.319161 32 H 8.286897 4.384081 2.071854 3.975114 2.633645 33 H 2.812811 6.747609 7.878245 5.563966 6.848700 34 H 2.813336 5.679557 6.471304 4.185255 5.367682 35 H 2.919350 2.632300 4.558587 3.215733 4.335101 36 H 2.159529 5.327788 6.815561 4.693709 6.038509 37 H 2.173240 3.308416 4.796202 3.306599 4.372829 38 H 1.098434 5.333293 6.886694 4.963913 6.223137 39 H 4.216499 3.387717 3.386289 1.080373 2.144808 40 H 6.506644 3.873850 2.212449 2.124475 1.082166 26 27 28 29 30 26 H 0.000000 27 H 5.170422 0.000000 28 H 4.992064 3.556047 0.000000 29 H 7.955074 9.829488 6.455501 0.000000 30 H 7.478587 9.109122 6.611600 4.333853 0.000000 31 H 8.635193 10.129451 7.414357 6.309238 10.021464 32 H 7.469793 9.077160 6.812483 6.980148 10.168435 33 H 4.567609 6.684785 5.173932 5.970197 3.322838 34 H 3.339757 6.510022 4.765971 5.407747 4.186843 35 H 6.747174 7.589101 4.129084 2.450751 4.226769 36 H 5.689241 6.389403 3.848587 4.599468 2.813563 37 H 5.832122 8.691719 5.791256 2.449767 3.932591 38 H 5.841067 8.527494 6.084049 3.872938 2.159974 39 H 3.830745 5.948273 3.335326 4.779093 6.090829 40 H 5.013625 6.992178 4.857473 6.153863 8.426992 31 32 33 34 35 31 H 0.000000 32 H 1.740311 0.000000 33 H 9.901715 9.470434 0.000000 34 H 8.481039 7.933668 1.787379 0.000000 35 H 6.265918 6.555839 4.980667 4.550422 0.000000 36 H 8.761986 8.611556 2.489742 3.065230 2.988863 37 H 6.563178 6.652382 4.291349 3.296358 3.025485 38 H 8.762474 8.711191 2.590689 2.545137 3.932264 39 H 5.398350 4.744572 4.778412 3.368700 3.482816 40 H 3.711156 2.506955 7.201270 5.644622 5.257238 36 37 38 39 40 36 H 0.000000 37 H 3.877639 0.000000 38 H 2.932798 2.308217 0.000000 39 H 4.193491 3.412598 4.625168 0.000000 40 H 6.628473 5.158311 6.863252 2.488918 0.000000 Framework group C1[X(C9H15N3O11P2)] Deg. of freedom 114 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.247689 0.653680 -0.907876 2 15 0 -2.830752 -1.673581 0.851878 3 8 0 -3.730890 -0.512530 0.130246 4 8 0 -2.203096 1.434892 0.009325 5 8 0 -2.256778 -0.075278 -1.956945 6 8 0 -3.997129 -2.550567 1.514949 7 8 0 -2.158707 -0.844111 2.057650 8 8 0 3.590736 2.725815 0.120271 9 8 0 1.514242 4.141891 0.863819 10 8 0 0.524081 0.901750 0.472971 11 8 0 -4.398657 1.366767 -1.482568 12 8 0 -1.915850 -2.446409 -0.003338 13 8 0 4.520974 0.181728 0.782047 14 7 0 3.925860 -4.021942 -0.907672 15 7 0 2.422043 -0.380635 0.061858 16 7 0 4.234701 -1.936022 -0.030662 17 6 0 -1.168622 2.283192 -0.538024 18 6 0 1.938755 0.921405 0.557088 19 6 0 0.033431 2.246533 0.389071 20 6 0 2.385083 2.151853 -0.275057 21 6 0 1.202681 3.152696 -0.096631 22 6 0 3.799048 -0.696145 0.295535 23 6 0 3.410784 -2.807568 -0.597621 24 6 0 1.590678 -1.280906 -0.530249 25 6 0 2.043016 -2.512568 -0.892380 26 1 0 -2.734758 -0.637272 -2.587956 27 1 0 -4.640159 -2.021078 2.015063 28 1 0 -1.217583 -1.065259 2.148679 29 1 0 4.182996 1.976273 0.344153 30 1 0 1.048781 4.956155 0.625715 31 1 0 4.882520 -4.214420 -0.652073 32 1 0 3.357984 -4.759470 -1.290349 33 1 0 -1.560422 3.304211 -0.600823 34 1 0 -0.886955 1.938504 -1.536776 35 1 0 2.293999 1.033448 1.588723 36 1 0 -0.254133 2.583205 1.392308 37 1 0 2.400891 1.823584 -1.329808 38 1 0 0.969274 3.614795 -1.065415 39 1 0 0.563782 -0.975536 -0.669670 40 1 0 1.371626 -3.230976 -1.344273 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2476623 0.1342100 0.0987799 413 basis functions, 808 primitive gaussians, 413 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2901.0778696757 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -2026.55502036 A.U. after 12 cycles Convg = 0.6683D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006447808 RMS 0.001350014 Step number 17 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.06D+00 RLast= 3.54D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00170 0.00728 0.00955 0.01226 0.01588 Eigenvalues --- 0.01705 0.02199 0.02354 0.02490 0.02596 Eigenvalues --- 0.02608 0.02665 0.02874 0.02927 0.03238 Eigenvalues --- 0.03263 0.03313 0.03877 0.04205 0.04405 Eigenvalues --- 0.04897 0.05170 0.05245 0.05287 0.05446 Eigenvalues --- 0.05523 0.05619 0.05653 0.05752 0.05811 Eigenvalues --- 0.06098 0.06536 0.06877 0.07137 0.07793 Eigenvalues --- 0.08588 0.09372 0.11087 0.11685 0.13713 Eigenvalues --- 0.13815 0.13972 0.14599 0.14839 0.14897 Eigenvalues --- 0.15506 0.15972 0.15996 0.16001 0.16003 Eigenvalues --- 0.16026 0.16030 0.16092 0.16254 0.16355 Eigenvalues --- 0.17146 0.18268 0.19548 0.19909 0.20941 Eigenvalues --- 0.21309 0.21480 0.21934 0.22152 0.22615 Eigenvalues --- 0.24088 0.24733 0.24903 0.24998 0.25886 Eigenvalues --- 0.26752 0.27369 0.27534 0.28375 0.29389 Eigenvalues --- 0.33704 0.33992 0.34209 0.34272 0.34354 Eigenvalues --- 0.34689 0.35755 0.38771 0.41249 0.41999 Eigenvalues --- 0.43456 0.45988 0.47689 0.48871 0.49838 Eigenvalues --- 0.51136 0.51248 0.51794 0.53418 0.56601 Eigenvalues --- 0.57136 0.61072 0.61092 0.62652 0.66020 Eigenvalues --- 0.67613 0.73596 0.77086 0.77250 0.85198 Eigenvalues --- 0.92131 0.93453 0.94265 0.97782 0.98446 Eigenvalues --- 0.99941 1.00004 1.04618 1.747211000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.056 < 0.490 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.16689 -0.24636 -0.14624 0.16813 -0.11009 DIIS coeff's: 0.12094 0.04673 Cosine: 0.649 > 0.560 Length: 0.933 GDIIS step was calculated using 7 of the last 17 vectors. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.832 Iteration 1 RMS(Cart)= 0.06406653 RMS(Int)= 0.00149672 Iteration 2 RMS(Cart)= 0.00359287 RMS(Int)= 0.00022291 Iteration 3 RMS(Cart)= 0.00000360 RMS(Int)= 0.00022290 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022290 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.08855 -0.00119 0.00034 -0.00100 -0.00067 3.08788 R2 3.01334 -0.00097 -0.00011 -0.00039 -0.00050 3.01284 R3 3.05519 -0.00141 0.00069 -0.00308 -0.00238 3.05280 R4 2.77956 0.00042 0.00011 0.00015 0.00026 2.77982 R5 3.09306 0.00007 0.00086 -0.00194 -0.00107 3.09199 R6 3.02899 -0.00088 0.00119 -0.00372 -0.00252 3.02647 R7 3.04331 -0.00051 0.00094 -0.00289 -0.00196 3.04135 R8 2.78098 0.00103 -0.00033 0.00133 0.00100 2.78198 R9 2.73151 -0.00266 -0.00012 -0.00234 -0.00246 2.72905 R10 1.83457 0.00095 -0.00071 0.00208 0.00137 1.83594 R11 1.83601 0.00085 -0.00062 0.00189 0.00126 1.83728 R12 1.83499 0.00102 -0.00070 0.00231 0.00161 1.83660 R13 2.63162 -0.00081 -0.00026 -0.00163 -0.00190 2.62972 R14 1.85416 0.00163 0.00126 0.00038 0.00164 1.85580 R15 2.67117 -0.00048 0.00043 -0.00115 -0.00072 2.67045 R16 1.82862 -0.00010 0.00010 -0.00055 -0.00045 1.82817 R17 2.67832 -0.00275 -0.00262 0.00259 0.00035 2.67868 R18 2.70978 -0.00110 -0.00031 0.00382 0.00358 2.71335 R19 2.33634 0.00075 -0.00073 0.00100 0.00027 2.33661 R20 2.56066 0.00074 -0.00092 0.00250 0.00157 2.56223 R21 1.90626 0.00056 -0.00081 0.00209 0.00128 1.90754 R22 1.90185 0.00048 -0.00077 0.00185 0.00108 1.90293 R23 2.78639 -0.00190 0.00075 0.00474 0.00549 2.79188 R24 2.70587 -0.00273 0.00104 -0.00308 -0.00207 2.70380 R25 2.57187 0.00141 0.00056 0.00074 0.00128 2.57314 R26 2.55881 0.00143 -0.00203 0.00432 0.00229 2.56110 R27 2.50692 0.00031 -0.00048 0.00054 0.00007 2.50699 R28 2.86951 -0.00231 -0.00402 0.00423 0.00021 2.86972 R29 2.07003 -0.00004 0.00026 -0.00040 -0.00014 2.06990 R30 2.06634 0.00033 -0.00028 0.00074 0.00046 2.06680 R31 2.93101 -0.00244 0.00181 -0.00373 -0.00179 2.92922 R32 2.07270 0.00053 0.00086 -0.00021 0.00065 2.07335 R33 2.94226 -0.00016 0.00120 -0.00127 -0.00038 2.94188 R34 2.07227 0.00017 0.00014 -0.00042 -0.00027 2.07199 R35 2.94676 0.00014 -0.00013 -0.00549 -0.00585 2.94091 R36 2.08771 0.00021 0.00001 0.00131 0.00132 2.08903 R37 2.07574 -0.00011 -0.00028 -0.00053 -0.00081 2.07493 R38 2.70217 0.00140 -0.00103 0.00127 0.00026 2.70244 R39 2.57221 -0.00021 0.00034 -0.00099 -0.00065 2.57156 R40 2.04161 0.00110 -0.00059 0.00176 0.00118 2.04279 R41 2.04500 0.00066 -0.00095 0.00230 0.00136 2.04635 A1 1.74965 -0.00245 -0.00009 -0.00549 -0.00558 1.74407 A2 1.84588 -0.00114 -0.00050 0.00235 0.00185 1.84773 A3 1.94202 0.00228 0.00144 0.00032 0.00177 1.94379 A4 1.76463 -0.00112 -0.00131 -0.00020 -0.00151 1.76312 A5 2.09420 0.00168 0.00011 0.00254 0.00265 2.09685 A6 2.03160 -0.00001 0.00010 -0.00010 -0.00001 2.03159 A7 1.74194 0.00027 0.00020 0.00107 0.00127 1.74321 A8 1.76628 -0.00019 -0.00075 0.00302 0.00227 1.76855 A9 2.04676 -0.00020 0.00216 -0.00479 -0.00263 2.04414 A10 1.85015 -0.00035 -0.00054 -0.00130 -0.00184 1.84832 A11 1.98828 0.00088 0.00060 0.00116 0.00178 1.99006 A12 2.03326 -0.00044 -0.00169 0.00107 -0.00062 2.03264 A13 2.24414 -0.00435 -0.00262 0.00047 -0.00215 2.24199 A14 2.13950 0.00143 -0.00547 0.01938 0.01391 2.15340 A15 1.96168 0.00014 -0.00032 0.00147 0.00115 1.96283 A16 1.97836 0.00018 -0.00006 0.00212 0.00206 1.98042 A17 1.93621 0.00032 0.00052 0.00216 0.00268 1.93889 A18 1.84680 -0.00048 -0.00692 0.01226 0.00534 1.85214 A19 1.89194 0.00006 -0.00133 0.00229 0.00096 1.89290 A20 1.90922 0.00004 -0.00243 0.00379 0.00040 1.90961 A21 2.06407 -0.00005 0.00087 -0.00151 -0.00066 2.06341 A22 2.12854 0.00003 -0.00047 -0.00004 -0.00052 2.12802 A23 2.08476 -0.00001 -0.00016 -0.00003 -0.00020 2.08456 A24 2.04313 -0.00613 0.00017 0.00265 0.00296 2.04609 A25 2.12943 0.00439 0.00237 -0.00503 -0.00255 2.12687 A26 2.10911 0.00176 -0.00249 0.00151 -0.00093 2.10818 A27 2.09984 -0.00060 0.00129 -0.00247 -0.00120 2.09864 A28 1.89777 -0.00645 -0.00312 -0.00340 -0.00649 1.89128 A29 1.88888 0.00351 0.00584 -0.00238 0.00348 1.89236 A30 1.92327 0.00056 -0.00273 0.00049 -0.00221 1.92106 A31 1.91840 0.00217 0.00360 -0.00291 0.00069 1.91909 A32 1.92425 0.00083 -0.00421 0.00847 0.00427 1.92852 A33 1.91090 -0.00060 0.00071 -0.00050 0.00019 1.91110 A34 1.87023 0.00052 0.00479 -0.00298 0.00202 1.87225 A35 1.84044 0.00091 0.00186 -0.00883 -0.00737 1.83307 A36 1.96116 0.00021 -0.00590 0.00466 -0.00104 1.96011 A37 2.01088 -0.00143 0.00125 0.00551 0.00726 2.01813 A38 1.87544 0.00012 0.00162 -0.00490 -0.00330 1.87213 A39 1.90751 -0.00031 -0.00430 0.00674 0.00244 1.90995 A40 1.90628 -0.00235 -0.00818 0.00952 0.00173 1.90802 A41 1.88294 0.00013 0.00079 -0.00017 -0.00017 1.88278 A42 1.90088 -0.00003 0.00070 -0.00577 -0.00494 1.89594 A43 1.97140 0.00188 -0.00017 0.00739 0.00772 1.97912 A44 1.92150 0.00020 0.00464 -0.00983 -0.00543 1.91607 A45 1.87931 0.00015 0.00214 -0.00159 0.00069 1.87999 A46 2.00843 -0.00183 -0.00482 0.01184 0.00751 2.01594 A47 1.93849 0.00209 0.00792 -0.00248 0.00586 1.94435 A48 1.96179 -0.00025 -0.00248 0.00414 0.00150 1.96329 A49 1.80245 -0.00004 -0.00231 -0.00753 -0.01102 1.79143 A50 1.85523 0.00057 0.00333 -0.00245 0.00097 1.85621 A51 1.88684 -0.00055 -0.00176 -0.00525 -0.00677 1.88007 A52 1.93998 -0.00016 0.00216 -0.00469 -0.00216 1.93782 A53 1.93882 0.00073 0.00437 -0.00847 -0.00364 1.93518 A54 1.93019 -0.00001 0.00003 0.00369 0.00341 1.93360 A55 1.80450 -0.00090 -0.00068 -0.00508 -0.00714 1.79737 A56 1.93949 0.00071 -0.00307 0.00846 0.00583 1.94532 A57 1.90733 -0.00042 -0.00298 0.00565 0.00307 1.91040 A58 2.05930 -0.00280 -0.00004 0.00076 0.00077 2.06007 A59 2.16170 0.00309 -0.00093 -0.00103 -0.00191 2.15979 A60 2.06219 -0.00029 0.00087 0.00028 0.00114 2.06333 A61 2.03810 -0.00009 0.00055 -0.00051 0.00003 2.03813 A62 2.09591 -0.00034 0.00055 -0.00096 -0.00042 2.09549 A63 2.14914 0.00043 -0.00112 0.00150 0.00041 2.14954 A64 2.10750 -0.00110 0.00124 -0.00035 0.00085 2.10835 A65 2.03733 0.00051 0.00063 -0.00158 -0.00092 2.03641 A66 2.13803 0.00060 -0.00181 0.00194 0.00016 2.13818 A67 2.03724 -0.00020 0.00011 -0.00041 -0.00029 2.03694 A68 2.14428 -0.00014 -0.00143 0.00155 0.00012 2.14440 A69 2.10090 0.00034 0.00137 -0.00129 0.00008 2.10098 D1 -1.05821 0.00264 0.00333 0.01010 0.01343 -1.04478 D2 0.76983 0.00031 0.00177 0.00863 0.01040 0.78022 D3 2.99124 0.00097 0.00247 0.01037 0.01285 3.00409 D4 2.77836 -0.00415 -0.00295 -0.02266 -0.02560 2.75277 D5 0.88522 -0.00200 -0.00206 -0.02361 -0.02568 0.85955 D6 -1.37549 -0.00219 -0.00109 -0.02514 -0.02623 -1.40172 D7 1.28686 0.00238 -0.00490 0.02927 0.02437 1.31123 D8 3.10392 -0.00095 -0.00558 0.02395 0.01837 3.12229 D9 -0.87946 0.00032 -0.00646 0.02706 0.02060 -0.85886 D10 -2.99530 -0.00028 -0.00197 -0.00486 -0.00682 -3.00212 D11 1.39191 0.00005 -0.00127 -0.00454 -0.00580 1.38610 D12 -0.83971 0.00090 0.00014 -0.00525 -0.00511 -0.84482 D13 -0.85872 0.00023 0.00025 0.00018 0.00043 -0.85829 D14 0.96956 0.00003 -0.00062 0.00345 0.00283 0.97239 D15 -3.05483 -0.00018 -0.00284 0.00467 0.00183 -3.05300 D16 -2.38539 0.00153 -0.01321 0.06123 0.04802 -2.33737 D17 2.08729 0.00140 -0.01302 0.05940 0.04638 2.13367 D18 -0.14505 0.00084 -0.01211 0.05813 0.04603 -0.09902 D19 -2.60292 0.00188 0.00424 -0.02365 -0.01942 -2.62234 D20 1.59695 0.00092 -0.00170 -0.01686 -0.01855 1.57841 D21 -0.49206 -0.00083 -0.00452 -0.01508 -0.01960 -0.51166 D22 0.69339 -0.00052 0.00708 -0.04811 -0.04073 0.65266 D23 2.73303 -0.00030 0.00636 -0.05169 -0.04570 2.68734 D24 -1.43362 0.00032 0.00810 -0.05733 -0.04916 -1.48279 D25 -1.67422 -0.00074 0.01064 -0.04685 -0.03684 -1.71106 D26 2.60986 0.00001 0.00743 -0.03270 -0.02465 2.58521 D27 0.48877 0.00006 0.00824 -0.03664 -0.02840 0.46037 D28 -2.72084 0.00105 -0.00881 0.00400 -0.00443 -2.72527 D29 -0.57021 0.00015 -0.00323 0.00402 0.00110 -0.56911 D30 1.50624 0.00046 -0.01034 0.00921 -0.00108 1.50515 D31 2.50597 0.00034 -0.00201 -0.04858 -0.05064 2.45533 D32 0.35702 -0.00060 0.00240 -0.06335 -0.06108 0.29594 D33 -1.67811 -0.00083 -0.00096 -0.05831 -0.05918 -1.73729 D34 0.05312 0.00004 0.00027 0.00340 0.00367 0.05679 D35 -3.09685 0.00015 -0.00071 0.00722 0.00652 -3.09034 D36 3.07833 -0.00022 0.00297 -0.01233 -0.00936 3.06896 D37 -0.07165 -0.00010 0.00198 -0.00851 -0.00652 -0.07817 D38 -2.93226 -0.00145 0.00193 0.00122 0.00311 -2.92915 D39 1.30941 -0.00211 -0.00460 0.01108 0.00669 1.31610 D40 -0.82101 -0.00084 -0.00129 0.00240 0.00118 -0.81983 D41 0.15070 -0.00111 0.00947 -0.01557 -0.00629 0.14441 D42 -1.89081 -0.00177 0.00294 -0.00571 -0.00271 -1.89352 D43 2.26196 -0.00051 0.00625 -0.01439 -0.00823 2.25373 D44 -0.11335 -0.00031 -0.00003 -0.00864 -0.00841 -0.12176 D45 3.03007 0.00019 0.00598 -0.01602 -0.00968 3.02038 D46 3.08615 -0.00074 -0.00706 0.00818 0.00094 3.08709 D47 -0.05362 -0.00024 -0.00105 0.00080 -0.00033 -0.05395 D48 -3.05965 0.00006 -0.00800 0.01691 0.00912 -3.05052 D49 0.05535 0.00004 -0.00481 0.01742 0.01276 0.06811 D50 0.02113 0.00016 -0.00003 -0.00049 -0.00048 0.02065 D51 3.13614 0.00014 0.00316 0.00002 0.00315 3.13928 D52 -3.09554 0.00066 0.00723 -0.00729 0.00002 -3.09553 D53 0.04411 0.00012 0.00076 0.00056 0.00137 0.04548 D54 3.12892 0.00012 -0.00025 0.00161 0.00132 3.13023 D55 -0.00402 0.00001 0.00075 -0.00233 -0.00162 -0.00563 D56 1.06482 -0.00285 0.01546 0.01326 0.02909 1.09391 D57 -3.12298 -0.00309 0.01106 0.02441 0.03514 -3.08784 D58 -1.02158 -0.00149 0.01699 0.02042 0.03736 -0.98422 D59 3.12959 -0.00116 0.02281 0.00666 0.02985 -3.12374 D60 -1.05821 -0.00140 0.01842 0.01782 0.03590 -1.02230 D61 1.04319 0.00020 0.02435 0.01383 0.03812 1.08131 D62 -1.04545 0.00003 0.02332 0.00959 0.03330 -1.01215 D63 1.04994 -0.00021 0.01892 0.02075 0.03935 1.08929 D64 -3.13185 0.00139 0.02485 0.01676 0.04157 -3.09028 D65 2.66023 0.00169 0.00823 0.05496 0.06305 2.72328 D66 0.54478 0.00016 0.00275 0.05659 0.05925 0.60403 D67 -1.43935 0.00056 0.00438 0.06656 0.07099 -1.36836 D68 -1.56467 0.00215 0.01627 0.04836 0.06460 -1.50008 D69 2.60306 0.00062 0.01079 0.05000 0.06079 2.66386 D70 0.61893 0.00102 0.01242 0.05996 0.07253 0.69147 D71 0.54840 0.00108 0.01632 0.05091 0.06722 0.61562 D72 -1.56704 -0.00045 0.01084 0.05255 0.06341 -1.50363 D73 2.73201 -0.00005 0.01247 0.06251 0.07515 2.80716 D74 -2.07695 0.00017 -0.00697 0.11018 0.10341 -1.97354 D75 0.00440 0.00044 -0.00106 0.09497 0.09401 0.09841 D76 2.04855 -0.00022 -0.00634 0.10269 0.09632 2.14487 D77 2.09752 0.00185 0.00266 0.09370 0.09644 2.19396 D78 -2.10432 0.00211 0.00857 0.07850 0.08705 -2.01727 D79 -0.06017 0.00146 0.00329 0.08621 0.08936 0.02919 D80 -0.02782 0.00029 -0.00458 0.10247 0.09788 0.07006 D81 2.05352 0.00055 0.00132 0.08726 0.08848 2.14201 D82 -2.18551 -0.00011 -0.00395 0.09498 0.09079 -2.09472 D83 -0.40141 0.00066 0.00707 -0.11070 -0.10368 -0.50509 D84 -2.48355 0.00101 0.00265 -0.09810 -0.09534 -2.57888 D85 1.73301 0.00085 0.00792 -0.10780 -0.09971 1.63329 D86 1.76073 -0.00042 0.00410 -0.10251 -0.09837 1.66236 D87 -0.32141 -0.00008 -0.00031 -0.08991 -0.09003 -0.41144 D88 -2.38804 -0.00024 0.00496 -0.09961 -0.09441 -2.48245 D89 -2.56134 -0.00001 0.00610 -0.11070 -0.10474 -2.66609 D90 1.63970 0.00034 0.00168 -0.09810 -0.09640 1.54330 D91 -0.42693 0.00018 0.00695 -0.10780 -0.10077 -0.52771 D92 3.12175 -0.00020 -0.00072 -0.00144 -0.00220 3.11955 D93 0.02201 -0.00020 -0.00236 0.00275 0.00040 0.02241 D94 -0.02878 -0.00008 -0.00175 0.00262 0.00083 -0.02795 D95 -3.12852 -0.00007 -0.00339 0.00681 0.00343 -3.12509 D96 0.01875 0.00002 0.00130 -0.00111 0.00025 0.01900 D97 3.11959 0.00000 0.00284 -0.00511 -0.00228 3.11731 D98 -3.09469 0.00004 -0.00208 -0.00159 -0.00358 -3.09827 D99 0.00616 0.00002 -0.00054 -0.00559 -0.00611 0.00005 Item Value Threshold Converged? Maximum Force 0.006448 0.002500 NO RMS Force 0.001350 0.001667 YES Maximum Displacement 0.306090 0.010000 NO RMS Displacement 0.064121 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.944967 0.000000 3 O 1.634035 1.636211 0.000000 4 O 1.594326 3.263720 2.471896 0.000000 5 O 1.615475 3.285533 2.592931 2.477141 0.000000 6 O 4.085821 1.601537 2.478152 4.607440 4.608612 7 O 3.492678 1.609415 2.510404 3.045147 4.091468 8 O 7.209172 7.781984 7.988960 5.933573 6.786558 9 O 6.195372 7.178258 7.027489 4.688987 6.369439 10 O 4.047646 4.203598 4.487443 2.829360 3.864014 11 O 1.471018 4.142071 2.566278 2.657258 2.624314 12 O 3.489144 1.472162 2.653410 3.871427 3.092716 13 O 7.983277 7.568255 8.310997 6.894796 7.343471 14 N 8.587166 7.333462 8.479577 8.265271 7.459999 15 N 5.865033 5.434308 6.149687 4.977603 5.144399 16 N 7.989598 7.101778 8.092985 7.277553 7.064610 17 C 2.676020 4.478194 3.843097 1.444152 2.957979 18 C 5.411426 5.404501 5.856426 4.215378 5.021828 19 C 3.875560 4.826452 4.650982 2.402797 4.036878 20 C 5.838331 6.505566 6.643102 4.620208 5.400717 21 C 5.189444 6.318168 6.139155 3.814170 5.129550 22 C 7.294873 6.701418 7.533231 6.384888 6.526081 23 C 7.534272 6.473354 7.530004 7.070649 6.485379 24 C 5.246732 4.598402 5.402875 4.702420 4.328311 25 C 6.188410 5.194286 6.180581 5.872156 5.109606 26 H 2.180124 3.619362 2.910971 3.363808 0.971537 27 H 4.200624 2.179549 2.581584 4.669607 5.028271 28 H 4.019851 2.158811 3.258143 3.376158 4.323328 29 H 7.637042 7.881711 8.277090 6.411393 7.114569 30 H 6.350395 7.642498 7.299515 4.880273 6.649305 31 H 9.505042 8.232610 9.404745 9.095814 8.404348 32 H 8.573073 7.198759 8.372909 8.431194 7.396932 33 H 3.160561 5.318332 4.452508 2.070081 3.688704 34 H 2.777531 4.702598 4.099470 2.089435 2.468070 35 H 6.120130 5.832383 6.400967 4.806119 5.917734 36 H 4.212016 4.927159 4.765892 2.622010 4.715489 37 H 5.674016 6.538960 6.605704 4.693232 4.972267 38 H 5.206834 6.789712 6.391949 4.006045 5.077800 39 H 4.173526 3.718648 4.370496 3.734132 3.286461 40 H 6.073749 4.928866 5.944430 6.034083 4.907275 6 7 8 9 10 6 O 0.000000 7 O 2.562712 0.000000 8 O 9.308213 7.011190 0.000000 9 O 8.598614 6.181369 2.649691 0.000000 10 O 5.730714 3.505148 3.595601 3.360532 0.000000 11 O 4.953497 4.732217 8.256780 7.003717 5.346294 12 O 2.579106 2.620877 7.501170 7.401622 4.131810 13 O 8.949187 6.859170 2.773569 4.882326 4.078526 14 N 8.356705 7.435775 6.807018 8.639775 6.143921 15 N 6.883597 4.973893 3.300033 4.620123 2.331432 16 N 8.356232 6.782877 4.684178 6.647940 4.702201 17 C 5.937030 4.139670 4.798336 3.597260 2.410525 18 C 6.899318 4.660331 2.489348 3.186196 1.417494 19 C 6.309740 4.067883 3.623688 2.449364 1.435844 20 C 8.061997 5.852457 1.391589 2.446711 2.356140 21 C 7.833273 5.572637 2.437026 1.413140 2.420211 22 C 8.067979 6.184348 3.410703 5.303084 3.651719 23 C 7.651707 6.431544 5.555850 7.293578 4.822760 24 C 6.017518 4.512208 4.504154 5.560449 2.630637 25 C 6.430672 5.337150 5.530076 6.862014 3.979789 26 H 4.726217 4.706320 7.632795 7.318896 4.776151 27 H 0.972246 2.745772 9.661801 8.693271 6.081787 28 H 3.230360 0.971886 6.377191 5.829869 2.992565 29 H 9.376954 7.119121 0.982047 3.464833 3.816791 30 H 9.032179 6.681760 3.413473 0.967425 4.068623 31 H 9.239470 8.228317 7.076189 9.072414 6.816695 32 H 8.106039 7.496999 7.594432 9.293450 6.572287 33 H 6.674013 4.937263 5.200730 3.581746 3.360158 34 H 6.220637 4.664580 4.772816 4.111699 2.657490 35 H 7.217268 4.833638 2.616825 3.148358 2.096107 36 H 6.265004 3.880179 4.144034 2.414586 2.066321 37 H 8.132606 6.151734 2.082162 3.326685 2.717205 38 H 8.320431 6.231826 2.970218 2.074591 3.191313 39 H 5.219297 3.774229 4.827958 5.402079 2.198703 40 H 6.032564 5.380817 6.498837 7.668018 4.593691 11 12 13 14 15 11 O 0.000000 12 O 4.785567 0.000000 13 O 9.300652 6.978884 0.000000 14 N 9.967594 6.090195 4.570304 0.000000 15 N 7.235564 4.770927 2.288885 4.058684 0.000000 16 N 9.386719 6.149272 2.286375 2.284533 2.391189 17 C 3.512515 4.776319 6.190803 8.108145 4.499989 18 C 6.692694 5.115418 2.701084 5.529312 1.477398 19 C 4.903720 5.051160 4.963165 7.499420 3.572601 20 C 6.917577 6.239530 3.107285 6.414207 2.562551 21 C 6.074260 6.376184 4.524853 7.745330 3.751308 22 C 8.663198 5.959793 1.236483 3.540522 1.430790 23 C 8.931788 5.340739 3.474303 1.355874 2.703020 24 C 6.649662 3.679916 3.528070 3.620832 1.361649 25 C 7.576697 4.008480 4.025374 2.413747 2.367160 26 H 2.823140 3.287966 8.077248 7.726578 5.851554 27 H 4.879762 3.419118 9.480999 9.213835 7.466898 28 H 5.374270 2.649455 5.982520 6.623135 4.168077 29 H 8.786785 7.480877 1.856987 6.088629 2.921650 30 H 6.971777 7.965578 5.812490 9.526490 5.500789 31 H 10.896318 7.033867 4.639029 1.009426 4.612472 32 H 9.922364 5.867894 5.483803 1.006985 4.678732 33 H 3.567751 5.757533 6.951285 9.147264 5.451203 34 H 3.606630 4.696850 6.093891 7.661114 4.310466 35 H 7.402255 5.679655 2.523983 5.866956 2.085348 36 H 5.164338 5.413312 5.423933 8.154291 4.228531 37 H 6.712315 6.098819 3.488210 6.126138 2.640953 38 H 5.892594 6.819927 5.281923 8.297739 4.461752 39 H 5.580700 2.888278 4.371201 4.544122 2.084312 40 H 7.415902 3.573703 5.108235 2.709917 3.348843 16 17 18 19 20 16 N 0.000000 17 C 6.863142 0.000000 18 C 3.716994 3.551143 0.000000 19 C 5.950996 1.518589 2.328926 0.000000 20 C 4.512221 3.516307 1.550076 2.435979 0.000000 21 C 5.935866 2.570431 2.424983 1.556778 1.556264 22 C 1.355275 5.837589 2.482835 4.786419 3.245078 23 C 1.326642 6.839693 4.175133 6.165341 5.091460 24 C 2.769505 4.502831 2.482051 3.970934 3.540285 25 C 2.424976 5.778333 3.730685 5.329145 4.729884 26 H 7.591268 3.894838 5.880249 5.004732 6.259095 27 H 9.069549 6.070599 7.313263 6.480464 8.425376 28 H 5.885034 4.196657 3.961151 3.829084 5.288538 29 H 3.890615 5.400897 2.487347 4.174922 1.913064 30 H 7.567678 3.750610 4.073019 2.918196 3.223940 31 H 2.449455 8.872192 6.046002 8.152762 6.870947 32 H 3.214478 8.401907 6.142655 7.941151 7.072296 33 H 7.817308 1.095342 4.372256 2.154367 4.064353 34 H 6.559519 1.093703 3.625755 2.159953 3.444750 35 H 3.899556 4.248243 1.097169 2.832916 2.176723 36 H 6.548817 2.153002 2.902133 1.096452 3.181349 37 H 4.457571 3.548843 2.142357 2.889779 1.105466 38 H 6.592307 2.588539 3.308846 2.209037 2.183121 39 H 3.848681 3.692204 2.643743 3.437714 3.640117 40 H 3.406869 6.124195 4.603598 5.905162 5.592828 21 22 23 24 25 21 C 0.000000 22 C 4.660194 0.000000 23 C 6.400352 2.325495 0.000000 24 C 4.501628 2.428131 2.376172 0.000000 25 C 5.816038 2.791606 1.430068 1.360809 0.000000 26 H 6.055030 7.186330 6.879022 4.897029 5.476817 27 H 8.033042 8.680219 8.448353 6.709972 7.238093 28 H 5.224751 5.302093 5.596471 3.785331 4.603680 29 H 3.229365 2.663812 4.891879 4.215796 5.080546 30 H 1.948957 6.229651 8.178496 6.362929 7.683015 31 H 8.277047 3.803067 2.037620 4.411327 3.319999 32 H 8.321476 4.385342 2.072795 3.975022 2.634030 33 H 2.805436 6.727391 7.866069 5.557042 6.841620 34 H 2.843252 5.637208 6.442529 4.164286 5.348175 35 H 2.872919 2.633976 4.556089 3.213098 4.331526 36 H 2.159765 5.356671 6.824220 4.693941 6.035837 37 H 2.165935 3.377742 4.859962 3.325281 4.410863 38 H 1.098005 5.379134 6.984542 5.067721 6.338612 39 H 4.251229 3.386956 3.386691 1.080996 2.145112 40 H 6.548358 3.874355 2.213248 2.124809 1.082883 26 27 28 29 30 26 H 0.000000 27 H 5.193998 0.000000 28 H 4.990033 3.573094 0.000000 29 H 7.926844 9.796503 6.385664 0.000000 30 H 7.583531 9.052549 6.446628 4.301034 0.000000 31 H 8.702071 10.080202 7.372518 6.268144 9.981833 32 H 7.545772 9.009197 6.756364 6.935706 10.155950 33 H 4.545850 6.683939 5.094133 5.935217 3.443609 34 H 3.337730 6.485933 4.651758 5.332761 4.309733 35 H 6.796187 7.568667 4.069042 2.480587 4.099177 36 H 5.682942 6.298527 3.714258 4.681216 2.804880 37 H 5.741076 8.569253 5.631174 2.473839 3.947936 38 H 5.943640 8.511988 5.985416 3.848427 2.157822 39 H 3.900277 5.877338 3.209377 4.745445 6.108668 40 H 5.096193 6.909921 4.768846 6.110492 8.441729 31 32 33 34 35 31 H 0.000000 32 H 1.741284 0.000000 33 H 9.889404 9.463490 0.000000 34 H 8.452318 7.915285 1.787641 0.000000 35 H 6.263030 6.550784 4.976122 4.524511 0.000000 36 H 8.773256 8.608832 2.499836 3.064330 3.023918 37 H 6.644488 6.716090 4.141150 3.134810 3.037390 38 H 8.859136 8.832671 2.549222 2.626998 3.904797 39 H 5.399449 4.745025 4.776632 3.358630 3.480120 40 H 3.712195 2.507038 7.199360 5.635665 5.252735 36 37 38 39 40 36 H 0.000000 37 H 3.846662 0.000000 38 H 2.908063 2.323298 0.000000 39 H 4.180723 3.396034 4.736613 0.000000 40 H 6.615688 5.187180 6.995485 2.489478 0.000000 Framework group C1[X(C9H15N3O11P2)] Deg. of freedom 114 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.275555 0.630584 -0.911380 2 15 0 -2.787144 -1.678057 0.850569 3 8 0 -3.722236 -0.541124 0.136307 4 8 0 -2.223970 1.419549 -0.009395 5 8 0 -2.293937 -0.081808 -1.978470 6 8 0 -3.921849 -2.573534 1.540124 7 8 0 -2.111277 -0.830087 2.039840 8 8 0 3.561504 2.736897 -0.022432 9 8 0 1.511103 4.069174 0.998235 10 8 0 0.512464 0.901112 0.489036 11 8 0 -4.445703 1.329787 -1.464340 12 8 0 -1.870933 -2.435740 -0.017612 13 8 0 4.531612 0.244121 0.710808 14 7 0 3.951843 -4.006443 -0.865342 15 7 0 2.424218 -0.360057 0.052891 16 7 0 4.254515 -1.895675 -0.045500 17 6 0 -1.183493 2.260379 -0.553440 18 6 0 1.928425 0.943971 0.539105 19 6 0 -0.002661 2.238488 0.401164 20 6 0 2.323845 2.173529 -0.317963 21 6 0 1.163673 3.171981 -0.036802 22 6 0 3.809129 -0.652960 0.261194 23 6 0 3.428981 -2.789975 -0.573420 24 6 0 1.591335 -1.285436 -0.498533 25 6 0 2.050831 -2.519226 -0.842665 26 1 0 -2.776440 -0.634733 -2.615140 27 1 0 -4.568583 -2.055173 2.048355 28 1 0 -1.155473 -0.998798 2.090214 29 1 0 4.159224 1.986740 0.188302 30 1 0 1.075816 4.916245 0.828216 31 1 0 4.915676 -4.182536 -0.622531 32 1 0 3.382470 -4.761894 -1.210488 33 1 0 -1.573504 3.280069 -0.642320 34 1 0 -0.884691 1.896491 -1.540602 35 1 0 2.305205 1.075070 1.561176 36 1 0 -0.326675 2.555331 1.399579 37 1 0 2.245401 1.855228 -1.373703 38 1 0 0.918168 3.716294 -0.958250 39 1 0 0.557711 -0.994716 -0.623655 40 1 0 1.377527 -3.257569 -1.259973 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2493480 0.1344681 0.0991841 413 basis functions, 808 primitive gaussians, 413 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2904.7274316331 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -2026.55617207 A.U. after 12 cycles Convg = 0.7282D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006722321 RMS 0.001370364 Step number 18 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.33D+00 RLast= 5.00D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00015 0.00744 0.01072 0.01250 0.01598 Eigenvalues --- 0.01862 0.02199 0.02363 0.02475 0.02595 Eigenvalues --- 0.02608 0.02670 0.02879 0.02995 0.03242 Eigenvalues --- 0.03285 0.03336 0.03924 0.04108 0.04394 Eigenvalues --- 0.04911 0.05153 0.05281 0.05289 0.05465 Eigenvalues --- 0.05523 0.05633 0.05645 0.05757 0.05801 Eigenvalues --- 0.06088 0.06690 0.06882 0.07206 0.07751 Eigenvalues --- 0.08690 0.10578 0.10982 0.11682 0.13680 Eigenvalues --- 0.13825 0.13976 0.14606 0.14814 0.15077 Eigenvalues --- 0.15633 0.15964 0.15996 0.16001 0.16008 Eigenvalues --- 0.16023 0.16075 0.16225 0.16277 0.16517 Eigenvalues --- 0.17718 0.18191 0.19616 0.20004 0.21024 Eigenvalues --- 0.21292 0.21479 0.21975 0.22135 0.22629 Eigenvalues --- 0.24148 0.24753 0.24904 0.25001 0.25832 Eigenvalues --- 0.26714 0.27121 0.27902 0.28889 0.30557 Eigenvalues --- 0.33676 0.33994 0.34208 0.34284 0.34341 Eigenvalues --- 0.34691 0.36135 0.39147 0.41438 0.42266 Eigenvalues --- 0.43131 0.44676 0.47990 0.49361 0.49892 Eigenvalues --- 0.50704 0.51137 0.51750 0.53372 0.55591 Eigenvalues --- 0.56803 0.61033 0.61090 0.62459 0.66356 Eigenvalues --- 0.67617 0.73738 0.77086 0.77251 0.88139 Eigenvalues --- 0.92301 0.93488 0.94373 0.98177 0.98458 Eigenvalues --- 0.99939 1.00041 1.07777 1.718431000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.804 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.76336 -0.76336 Cosine: 0.804 > 0.500 Length: 1.373 GDIIS step was calculated using 2 of the last 18 vectors. Maximum step size ( 0.707) exceeded in Quadratic search. -- Step size scaled by 0.254 Iteration 1 RMS(Cart)= 0.09681491 RMS(Int)= 0.00302145 Iteration 2 RMS(Cart)= 0.00666643 RMS(Int)= 0.00054073 Iteration 3 RMS(Cart)= 0.00001208 RMS(Int)= 0.00054069 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00054069 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.08788 -0.00101 -0.00013 -0.00077 -0.00090 3.08698 R2 3.01284 -0.00092 -0.00010 -0.00073 -0.00083 3.01201 R3 3.05280 -0.00087 -0.00046 -0.00336 -0.00382 3.04898 R4 2.77982 0.00012 0.00005 0.00028 0.00033 2.78015 R5 3.09199 0.00078 -0.00021 -0.00122 -0.00143 3.09056 R6 3.02647 -0.00034 -0.00049 -0.00375 -0.00424 3.02223 R7 3.04135 0.00002 -0.00038 -0.00281 -0.00319 3.03816 R8 2.78198 0.00072 0.00019 0.00152 0.00171 2.78370 R9 2.72905 -0.00252 -0.00048 -0.00353 -0.00401 2.72505 R10 1.83594 0.00021 0.00027 0.00173 0.00199 1.83793 R11 1.83728 0.00017 0.00024 0.00159 0.00184 1.83912 R12 1.83660 0.00032 0.00031 0.00212 0.00243 1.83903 R13 2.62972 -0.00091 -0.00037 -0.00316 -0.00353 2.62619 R14 1.85580 0.00116 0.00032 0.00251 0.00283 1.85863 R15 2.67045 -0.00001 -0.00014 -0.00045 -0.00059 2.66986 R16 1.82817 -0.00008 -0.00009 -0.00072 -0.00081 1.82736 R17 2.67868 -0.00245 0.00007 0.00092 0.00193 2.68061 R18 2.71335 -0.00050 0.00069 0.00553 0.00639 2.71975 R19 2.33661 0.00071 0.00005 0.00093 0.00099 2.33760 R20 2.56223 -0.00003 0.00030 0.00201 0.00231 2.56454 R21 1.90754 -0.00003 0.00025 0.00158 0.00183 1.90937 R22 1.90293 -0.00003 0.00021 0.00134 0.00155 1.90448 R23 2.79188 -0.00291 0.00106 0.00673 0.00779 2.79967 R24 2.70380 -0.00233 -0.00040 -0.00380 -0.00419 2.69961 R25 2.57314 0.00135 0.00025 0.00185 0.00211 2.57525 R26 2.56110 0.00062 0.00044 0.00276 0.00320 2.56430 R27 2.50699 0.00019 0.00001 0.00029 0.00030 2.50729 R28 2.86972 -0.00211 0.00004 0.00108 0.00112 2.87084 R29 2.06990 0.00003 -0.00003 -0.00017 -0.00020 2.06970 R30 2.06680 0.00017 0.00009 0.00056 0.00065 2.06745 R31 2.92922 -0.00316 -0.00035 -0.00340 -0.00327 2.92595 R32 2.07335 0.00025 0.00013 0.00079 0.00091 2.07426 R33 2.94188 -0.00036 -0.00007 -0.00151 -0.00246 2.93942 R34 2.07199 0.00005 -0.00005 -0.00058 -0.00063 2.07136 R35 2.94091 0.00016 -0.00113 -0.00781 -0.00957 2.93134 R36 2.08903 0.00027 0.00026 0.00205 0.00230 2.09133 R37 2.07493 -0.00003 -0.00016 -0.00120 -0.00136 2.07357 R38 2.70244 0.00123 0.00005 0.00039 0.00043 2.70287 R39 2.57156 -0.00026 -0.00013 -0.00098 -0.00111 2.57045 R40 2.04279 0.00067 0.00023 0.00130 0.00153 2.04432 R41 2.04635 0.00015 0.00026 0.00167 0.00193 2.04829 A1 1.74407 -0.00264 -0.00108 -0.00925 -0.01032 1.73375 A2 1.84773 -0.00127 0.00036 0.00305 0.00339 1.85112 A3 1.94379 0.00238 0.00034 0.00252 0.00286 1.94665 A4 1.76312 -0.00097 -0.00029 -0.00225 -0.00254 1.76058 A5 2.09685 0.00179 0.00051 0.00470 0.00522 2.10207 A6 2.03159 -0.00010 -0.00000 -0.00012 -0.00013 2.03146 A7 1.74321 0.00027 0.00025 0.00212 0.00237 1.74557 A8 1.76855 -0.00027 0.00044 0.00326 0.00370 1.77225 A9 2.04414 -0.00011 -0.00051 -0.00388 -0.00438 2.03975 A10 1.84832 -0.00027 -0.00036 -0.00278 -0.00314 1.84518 A11 1.99006 0.00087 0.00034 0.00269 0.00304 1.99310 A12 2.03264 -0.00050 -0.00012 -0.00104 -0.00116 2.03148 A13 2.24199 -0.00573 -0.00042 -0.00508 -0.00549 2.23650 A14 2.15340 0.00096 0.00269 0.02080 0.02350 2.17690 A15 1.96283 0.00004 0.00022 0.00140 0.00162 1.96445 A16 1.98042 0.00005 0.00040 0.00292 0.00331 1.98373 A17 1.93889 0.00023 0.00052 0.00440 0.00492 1.94381 A18 1.85214 -0.00022 0.00103 0.00699 0.00802 1.86017 A19 1.89290 0.00042 0.00019 0.00234 0.00252 1.89543 A20 1.90961 0.00009 0.00008 0.00252 0.00014 1.90975 A21 2.06341 -0.00002 -0.00013 -0.00097 -0.00118 2.06223 A22 2.12802 0.00001 -0.00010 -0.00096 -0.00114 2.12688 A23 2.08456 -0.00002 -0.00004 -0.00037 -0.00049 2.08407 A24 2.04609 -0.00543 0.00057 0.00093 0.00146 2.04755 A25 2.12687 0.00373 -0.00050 -0.00114 -0.00168 2.12519 A26 2.10818 0.00173 -0.00018 -0.00054 -0.00074 2.10744 A27 2.09864 -0.00024 -0.00023 -0.00191 -0.00214 2.09650 A28 1.89128 -0.00672 -0.00126 -0.00946 -0.01071 1.88057 A29 1.89236 0.00362 0.00067 0.00459 0.00526 1.89762 A30 1.92106 0.00064 -0.00043 -0.00303 -0.00344 1.91762 A31 1.91909 0.00252 0.00013 0.00132 0.00145 1.92054 A32 1.92852 0.00057 0.00083 0.00617 0.00697 1.93550 A33 1.91110 -0.00060 0.00004 0.00031 0.00033 1.91143 A34 1.87225 0.00019 0.00039 0.00375 0.00463 1.87688 A35 1.83307 0.00087 -0.00143 -0.00697 -0.00937 1.82370 A36 1.96011 0.00026 -0.00020 -0.00288 -0.00294 1.95717 A37 2.01813 -0.00164 0.00141 0.00727 0.00936 2.02749 A38 1.87213 0.00073 -0.00064 -0.00468 -0.00550 1.86664 A39 1.90995 -0.00040 0.00047 0.00346 0.00376 1.91372 A40 1.90802 -0.00232 0.00034 0.00203 0.00318 1.91120 A41 1.88278 -0.00021 -0.00003 -0.00228 -0.00466 1.87811 A42 1.89594 -0.00001 -0.00096 -0.00668 -0.00703 1.88891 A43 1.97912 0.00190 0.00150 0.01030 0.01281 1.99193 A44 1.91607 0.00018 -0.00105 -0.00672 -0.00834 1.90774 A45 1.87999 0.00043 0.00013 0.00274 0.00322 1.88322 A46 2.01594 -0.00141 0.00145 0.01050 0.01302 2.02895 A47 1.94435 0.00152 0.00114 0.00888 0.01121 1.95556 A48 1.96329 -0.00000 0.00029 0.00048 0.00024 1.96353 A49 1.79143 0.00019 -0.00213 -0.01309 -0.01795 1.77348 A50 1.85621 0.00014 0.00019 0.00075 0.00116 1.85737 A51 1.88007 -0.00044 -0.00131 -0.01010 -0.01102 1.86905 A52 1.93782 -0.00014 -0.00042 -0.00338 -0.00286 1.93497 A53 1.93518 0.00045 -0.00071 -0.00557 -0.00535 1.92982 A54 1.93360 0.00008 0.00066 0.00492 0.00484 1.93844 A55 1.79737 -0.00073 -0.00138 -0.00876 -0.01379 1.78358 A56 1.94532 0.00056 0.00113 0.00743 0.00960 1.95493 A57 1.91040 -0.00027 0.00060 0.00447 0.00627 1.91667 A58 2.06007 -0.00260 0.00015 0.00034 0.00048 2.06055 A59 2.15979 0.00308 -0.00037 -0.00186 -0.00224 2.15755 A60 2.06333 -0.00049 0.00022 0.00153 0.00176 2.06509 A61 2.03813 -0.00006 0.00001 -0.00007 -0.00006 2.03807 A62 2.09549 -0.00029 -0.00008 -0.00061 -0.00069 2.09480 A63 2.14954 0.00035 0.00008 0.00069 0.00077 2.15031 A64 2.10835 -0.00113 0.00016 0.00049 0.00066 2.10901 A65 2.03641 0.00076 -0.00018 0.00018 -0.00002 2.03639 A66 2.13818 0.00036 0.00003 -0.00052 -0.00051 2.13768 A67 2.03694 -0.00024 -0.00006 -0.00034 -0.00039 2.03655 A68 2.14440 -0.00003 0.00002 0.00081 0.00083 2.14523 A69 2.10098 0.00027 0.00001 -0.00058 -0.00057 2.10042 D1 -1.04478 0.00294 0.00260 0.02290 0.02551 -1.01927 D2 0.78022 0.00068 0.00201 0.01814 0.02014 0.80037 D3 3.00409 0.00122 0.00249 0.02181 0.02430 3.02840 D4 2.75277 -0.00456 -0.00496 -0.03889 -0.04383 2.70893 D5 0.85955 -0.00228 -0.00497 -0.03909 -0.04407 0.81547 D6 -1.40172 -0.00257 -0.00508 -0.04031 -0.04540 -1.44712 D7 1.31123 0.00244 0.00472 0.03944 0.04416 1.35539 D8 3.12229 -0.00107 0.00356 0.02956 0.03312 -3.12778 D9 -0.85886 0.00040 0.00399 0.03380 0.03779 -0.82107 D10 -3.00212 -0.00027 -0.00132 -0.00867 -0.00999 -3.01211 D11 1.38610 0.00001 -0.00112 -0.00714 -0.00827 1.37784 D12 -0.84482 0.00095 -0.00099 -0.00588 -0.00688 -0.85170 D13 -0.85829 0.00029 0.00008 0.00140 0.00149 -0.85680 D14 0.97239 0.00002 0.00055 0.00490 0.00545 0.97784 D15 -3.05300 -0.00022 0.00035 0.00326 0.00361 -3.04939 D16 -2.33737 0.00175 0.00930 0.08074 0.09004 -2.24733 D17 2.13367 0.00162 0.00899 0.07812 0.08711 2.22078 D18 -0.09902 0.00106 0.00892 0.07764 0.08656 -0.01246 D19 -2.62234 0.00228 -0.00376 -0.02086 -0.02465 -2.64699 D20 1.57841 0.00103 -0.00359 -0.01966 -0.02325 1.55515 D21 -0.51166 -0.00084 -0.00380 -0.02105 -0.02482 -0.53648 D22 0.65266 -0.00107 -0.00789 -0.06182 -0.06879 0.58386 D23 2.68734 -0.00067 -0.00885 -0.06522 -0.07502 2.61232 D24 -1.48279 -0.00015 -0.00953 -0.07155 -0.08105 -1.56384 D25 -1.71106 -0.00068 -0.00714 -0.05627 -0.06498 -1.77604 D26 2.58521 0.00003 -0.00478 -0.04030 -0.04347 2.54174 D27 0.46037 0.00000 -0.00550 -0.04554 -0.05107 0.40930 D28 -2.72527 0.00160 -0.00086 0.00867 0.00822 -2.71706 D29 -0.56911 0.00025 0.00021 0.01533 0.01645 -0.55267 D30 1.50515 0.00044 -0.00021 0.01367 0.01370 1.51886 D31 2.45533 0.00009 -0.00981 -0.07222 -0.08205 2.37328 D32 0.29594 -0.00066 -0.01183 -0.08468 -0.09681 0.19913 D33 -1.73729 -0.00105 -0.01147 -0.08316 -0.09445 -1.83174 D34 0.05679 0.00013 0.00071 0.00675 0.00745 0.06425 D35 -3.09034 0.00008 0.00126 0.00934 0.01060 -3.07974 D36 3.06896 -0.00012 -0.00181 -0.01385 -0.01566 3.05331 D37 -0.07817 -0.00017 -0.00126 -0.01126 -0.01251 -0.09068 D38 -2.92915 -0.00164 0.00060 0.00209 0.00243 -2.92672 D39 1.31610 -0.00189 0.00130 0.00395 0.00544 1.32154 D40 -0.81983 -0.00083 0.00023 -0.00183 -0.00153 -0.82136 D41 0.14441 -0.00123 -0.00122 -0.01063 -0.01211 0.13230 D42 -1.89352 -0.00148 -0.00053 -0.00877 -0.00911 -1.90263 D43 2.25373 -0.00043 -0.00159 -0.01455 -0.01608 2.23766 D44 -0.12176 -0.00039 -0.00163 -0.01066 -0.01230 -0.13406 D45 3.02038 0.00021 -0.00188 -0.01423 -0.01613 3.00426 D46 3.08709 -0.00088 0.00018 0.00194 0.00213 3.08922 D47 -0.05395 -0.00028 -0.00006 -0.00163 -0.00170 -0.05565 D48 -3.05052 0.00004 0.00177 0.01288 0.01463 -3.03589 D49 0.06811 -0.00002 0.00247 0.01972 0.02218 0.09029 D50 0.02065 0.00019 -0.00009 -0.00023 -0.00032 0.02033 D51 3.13928 0.00013 0.00061 0.00661 0.00722 -3.13668 D52 -3.09553 0.00076 0.00000 -0.00097 -0.00097 -3.09650 D53 0.04548 0.00012 0.00027 0.00283 0.00309 0.04857 D54 3.13023 0.00002 0.00026 0.00042 0.00068 3.13091 D55 -0.00563 0.00007 -0.00031 -0.00225 -0.00256 -0.00820 D56 1.09391 -0.00311 0.00564 0.02190 0.02838 1.12229 D57 -3.08784 -0.00376 0.00681 0.02723 0.03326 -3.05458 D58 -0.98422 -0.00181 0.00724 0.03287 0.04001 -0.94422 D59 -3.12374 -0.00127 0.00578 0.02260 0.02923 -3.09451 D60 -1.02230 -0.00192 0.00696 0.02793 0.03411 -0.98819 D61 1.08131 0.00004 0.00739 0.03357 0.04086 1.12217 D62 -1.01215 0.00001 0.00645 0.02784 0.03516 -0.97699 D63 1.08929 -0.00065 0.00762 0.03317 0.04004 1.12933 D64 -3.09028 0.00131 0.00805 0.03881 0.04679 -3.04349 D65 2.72328 0.00125 0.01222 0.06773 0.07951 2.80279 D66 0.60403 0.00001 0.01148 0.06002 0.07102 0.67505 D67 -1.36836 0.00037 0.01375 0.07632 0.09005 -1.27831 D68 -1.50008 0.00115 0.01252 0.07167 0.08401 -1.41607 D69 2.66386 -0.00008 0.01178 0.06395 0.07552 2.73938 D70 0.69147 0.00028 0.01405 0.08026 0.09455 0.78602 D71 0.61562 0.00065 0.01302 0.07331 0.08636 0.70198 D72 -1.50363 -0.00058 0.01229 0.06560 0.07787 -1.42576 D73 2.80716 -0.00022 0.01456 0.08191 0.09690 2.90406 D74 -1.97354 0.00022 0.02004 0.12980 0.15012 -1.82343 D75 0.09841 0.00027 0.01822 0.11673 0.13492 0.23332 D76 2.14487 -0.00020 0.01866 0.12047 0.13886 2.28373 D77 2.19396 0.00208 0.01869 0.12226 0.14114 2.33511 D78 -2.01727 0.00213 0.01687 0.10918 0.12594 -1.89133 D79 0.02919 0.00167 0.01731 0.11292 0.12989 0.15908 D80 0.07006 0.00033 0.01896 0.12221 0.14111 0.21117 D81 2.14201 0.00038 0.01714 0.10913 0.12591 2.26792 D82 -2.09472 -0.00009 0.01759 0.11288 0.12986 -1.96486 D83 -0.50509 0.00043 -0.02009 -0.12483 -0.14500 -0.65009 D84 -2.57888 0.00079 -0.01847 -0.11331 -0.13162 -2.71050 D85 1.63329 0.00065 -0.01932 -0.11930 -0.13822 1.49508 D86 1.66236 -0.00033 -0.01906 -0.11564 -0.13469 1.52767 D87 -0.41144 0.00003 -0.01744 -0.10412 -0.12131 -0.53275 D88 -2.48245 -0.00010 -0.01829 -0.11011 -0.12791 -2.61036 D89 -2.66609 -0.00025 -0.02029 -0.12425 -0.14492 -2.81101 D90 1.54330 0.00011 -0.01868 -0.11273 -0.13154 1.41176 D91 -0.52771 -0.00003 -0.01953 -0.11871 -0.13814 -0.66584 D92 3.11955 -0.00010 -0.00043 -0.00234 -0.00276 3.11679 D93 0.02241 -0.00014 0.00008 0.00039 0.00047 0.02288 D94 -0.02795 -0.00015 0.00016 0.00042 0.00059 -0.02736 D95 -3.12509 -0.00020 0.00066 0.00315 0.00382 -3.12128 D96 0.01900 0.00003 0.00005 0.00083 0.00088 0.01987 D97 3.11731 0.00007 -0.00044 -0.00179 -0.00223 3.11508 D98 -3.09827 0.00009 -0.00069 -0.00643 -0.00713 -3.10539 D99 0.00005 0.00013 -0.00118 -0.00905 -0.01023 -0.01018 Item Value Threshold Converged? Maximum Force 0.006722 0.002500 NO RMS Force 0.001370 0.001667 YES Maximum Displacement 0.416005 0.010000 NO RMS Displacement 0.096259 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.939941 0.000000 3 O 1.633559 1.635454 0.000000 4 O 1.593889 3.229692 2.460453 0.000000 5 O 1.613452 3.290716 2.594253 2.472647 0.000000 6 O 4.084696 1.599293 2.478324 4.579365 4.612852 7 O 3.486147 1.607725 2.512315 3.009046 4.098167 8 O 7.170698 7.676274 7.928816 5.905192 6.728811 9 O 6.237029 7.032356 6.982578 4.707347 6.424627 10 O 4.073651 4.103218 4.450831 2.839179 3.928991 11 O 1.471194 4.142566 2.568508 2.660998 2.622610 12 O 3.479957 1.473068 2.649960 3.829232 3.093477 13 O 7.986715 7.493112 8.280132 6.893179 7.359104 14 N 8.597824 7.233988 8.428117 8.261972 7.513552 15 N 5.872688 5.331362 6.104149 4.973792 5.181990 16 N 7.998673 7.012458 8.052060 7.276309 7.102781 17 C 2.690472 4.416002 3.828332 1.442033 2.955936 18 C 5.420307 5.310072 5.817869 4.213566 5.054555 19 C 3.880675 4.731446 4.608046 2.392283 4.064584 20 C 5.789938 6.374516 6.559218 4.561048 5.363855 21 C 5.216171 6.224853 6.109644 3.810260 5.184704 22 C 7.299455 6.612412 7.493300 6.381030 6.553088 23 C 7.543538 6.369150 7.478495 7.066371 6.535255 24 C 5.255638 4.466598 5.340225 4.694925 4.386633 25 C 6.197257 5.066005 6.116280 5.864404 5.171236 26 H 2.180128 3.664858 2.935018 3.361494 0.972591 27 H 4.202637 2.180391 2.584624 4.651054 5.034163 28 H 3.957109 2.161524 3.232587 3.262418 4.276374 29 H 7.597093 7.768936 8.211098 6.381761 7.059411 30 H 6.469619 7.562210 7.327877 4.961394 6.781356 31 H 9.516984 8.142517 9.359185 9.094557 8.455079 32 H 8.584658 7.090511 8.314453 8.426117 7.460310 33 H 3.169903 5.277033 4.454169 2.071976 3.661420 34 H 2.804718 4.623671 4.082783 2.085405 2.465797 35 H 6.155943 5.775927 6.396142 4.835343 5.973312 36 H 4.174976 4.806444 4.683179 2.584167 4.710309 37 H 5.504366 6.320610 6.412825 4.510895 4.821721 38 H 5.280771 6.758354 6.414363 4.022530 5.203453 39 H 4.182793 3.563920 4.295765 3.723244 3.359286 40 H 6.083058 4.786167 5.869537 6.024187 4.981948 6 7 8 9 10 6 O 0.000000 7 O 2.556536 0.000000 8 O 9.196838 6.921174 0.000000 9 O 8.432151 5.976538 2.701337 0.000000 10 O 5.612118 3.368343 3.606764 3.278771 0.000000 11 O 4.962188 4.722517 8.234654 7.095109 5.382979 12 O 2.580472 2.619237 7.357099 7.247877 4.036270 13 O 8.848673 6.790477 2.754427 4.747554 4.083772 14 N 8.199861 7.344235 6.775775 8.540104 6.150572 15 N 6.752472 4.866391 3.277579 4.520937 2.339570 16 N 8.226062 6.699947 4.655416 6.531938 4.709207 17 C 5.884700 4.061598 4.740326 3.657778 2.416452 18 C 6.784902 4.550782 2.496424 3.072972 1.418515 19 C 6.206843 3.940336 3.646318 2.445620 1.439228 20 C 7.921991 5.711709 1.389721 2.437700 2.347060 21 C 7.728513 5.432125 2.440452 1.412829 2.417705 22 C 7.947533 6.099149 3.384088 5.181933 3.656767 23 C 7.498227 6.333098 5.524391 7.193687 4.829033 24 C 5.851265 4.376678 4.480420 5.487979 2.638700 25 C 6.253367 5.212674 5.500960 6.784203 3.986296 26 H 4.772092 4.744255 7.568289 7.378256 4.847606 27 H 0.973219 2.744209 9.574719 8.541395 5.971409 28 H 3.258718 0.973173 6.204336 5.510265 2.753293 29 H 9.253017 7.025848 0.983545 3.449323 3.817231 30 H 8.933627 6.524543 3.411076 0.966998 4.028015 31 H 9.093469 8.146387 7.046804 8.960921 6.822403 32 H 7.931494 7.395049 7.564500 9.200380 6.576644 33 H 6.650251 4.884458 5.135268 3.692516 3.365771 34 H 6.155522 4.569805 4.657480 4.185202 2.654261 35 H 7.135156 4.765114 2.658183 2.957638 2.095353 36 H 6.128158 3.731432 4.258237 2.424219 2.063900 37 H 7.909959 5.932141 2.081655 3.338537 2.661482 38 H 8.279895 6.132225 2.915619 2.077144 3.242253 39 H 5.040224 3.613539 4.807570 5.352992 2.207422 40 H 5.830115 5.245626 6.470772 7.602953 4.599224 11 12 13 14 15 11 O 0.000000 12 O 4.786296 0.000000 13 O 9.313844 6.884427 0.000000 14 N 9.992806 5.991611 4.572043 0.000000 15 N 7.256791 4.653933 2.287698 4.060250 0.000000 16 N 9.408108 6.049081 2.286977 2.285671 2.391962 17 C 3.554262 4.695120 6.153239 8.092088 4.476096 18 C 6.713802 5.010878 2.704477 5.533688 1.481521 19 C 4.923838 4.957330 4.968796 7.509566 3.581115 20 C 6.887804 6.093513 3.118336 6.439601 2.572049 21 C 6.126828 6.283987 4.492074 7.772050 3.756983 22 C 8.679408 5.855326 1.237005 3.542497 1.428572 23 C 8.955470 5.230510 3.474429 1.357098 2.703380 24 C 6.675465 3.533983 3.527832 3.621093 1.362764 25 C 7.602537 3.870735 4.025555 2.414515 2.368062 26 H 2.811149 3.339060 8.101194 7.805639 5.901768 27 H 4.888050 3.422300 9.395918 9.065897 7.349709 28 H 5.311185 2.649695 5.867413 6.538131 4.000739 29 H 8.762341 7.329439 1.831451 6.041111 2.884330 30 H 7.150068 7.880298 5.663682 9.459949 5.429412 31 H 10.921763 6.944955 4.640717 1.010394 4.613716 32 H 9.950022 5.768378 5.485244 1.007806 4.679670 33 H 3.607892 5.688281 6.905534 9.126301 5.423994 34 H 3.682864 4.586266 6.009885 7.618007 4.252473 35 H 7.444106 5.614231 2.530095 5.859173 2.085178 36 H 5.131082 5.307471 5.489064 8.169566 4.260961 37 H 6.560960 5.877009 3.574896 6.222319 2.687506 38 H 5.988122 6.805839 5.270303 8.422428 4.533270 39 H 5.608841 2.717460 4.371560 4.544940 2.085946 40 H 7.444139 3.425221 5.109430 2.711367 3.350464 16 17 18 19 20 16 N 0.000000 17 C 6.837475 0.000000 18 C 3.721478 3.527422 0.000000 19 C 5.960060 1.519181 2.332643 0.000000 20 C 4.533729 3.437480 1.548346 2.417606 0.000000 21 C 5.940075 2.580586 2.402195 1.555477 1.551198 22 C 1.356969 5.805364 2.485599 4.792506 3.259408 23 C 1.326800 6.820853 4.178559 6.174421 5.113060 24 C 2.769928 4.491480 2.485502 3.981157 3.553452 25 C 2.425820 5.767410 3.733867 5.338786 4.748444 26 H 7.646245 3.891852 5.920741 5.033880 6.225332 27 H 8.951941 6.033832 7.211429 6.385548 8.299155 28 H 5.781127 4.016720 3.768456 3.602492 5.059866 29 H 3.846769 5.340418 2.485879 4.188616 1.918005 30 H 7.466815 3.879862 3.982112 2.944894 3.206633 31 H 2.450127 8.853397 6.049866 8.162247 6.897989 32 H 3.215547 8.391430 6.145421 7.950186 7.098464 33 H 7.785426 1.095237 4.346766 2.155858 3.976074 34 H 6.495826 1.094048 3.572516 2.165746 3.339140 35 H 3.895571 4.245353 1.097651 2.841149 2.178329 36 H 6.585946 2.147188 2.944759 1.096117 3.216490 37 H 4.557494 3.346040 2.142625 2.789752 1.106684 38 H 6.665357 2.620719 3.325704 2.214228 2.182738 39 H 3.850026 3.690417 2.646517 3.447734 3.645337 40 H 3.408814 6.121191 4.606557 5.914709 5.611926 21 22 23 24 25 21 C 0.000000 22 C 4.650050 0.000000 23 C 6.422303 2.325674 0.000000 24 C 4.535149 2.426639 2.375587 0.000000 25 C 5.852794 2.791130 1.430298 1.360224 0.000000 26 H 6.114012 7.225737 6.951284 4.974386 5.564053 27 H 7.935112 8.573884 8.306342 6.558037 7.074018 28 H 4.979618 5.175789 5.487771 3.600600 4.461407 29 H 3.220218 2.622767 4.843459 4.175327 5.033588 30 H 1.950050 6.117770 8.110796 6.337022 7.652524 31 H 8.295548 3.805303 2.038806 4.411654 3.321065 32 H 8.356554 4.386691 2.073955 3.974476 2.634307 33 H 2.805213 6.689075 7.842584 5.544018 6.828142 34 H 2.880686 5.563612 6.394456 4.132749 5.318354 35 H 2.809758 2.633463 4.548799 3.208559 4.324161 36 H 2.160805 5.402306 6.842360 4.698825 6.037317 37 H 2.154033 3.463217 4.947246 3.358914 4.469291 38 H 1.097287 5.420915 7.097757 5.195934 6.479807 39 H 4.295011 3.386099 3.386943 1.081805 2.144973 40 H 6.596212 3.874896 2.214806 2.124797 1.083906 26 27 28 29 30 26 H 0.000000 27 H 5.234321 0.000000 28 H 4.985326 3.602234 0.000000 29 H 7.867276 9.697018 6.220158 0.000000 30 H 7.722331 8.965454 6.168366 4.248375 0.000000 31 H 8.776858 9.942311 7.298696 6.224149 9.894051 32 H 7.639888 8.841457 6.670635 6.888559 10.105220 33 H 4.512751 6.679832 4.936883 5.870305 3.632177 34 H 3.336644 6.441169 4.449683 5.211988 4.468644 35 H 6.859941 7.498272 3.931664 2.516262 3.918606 36 H 5.677645 6.163595 3.490560 4.783037 2.813415 37 H 5.598923 8.354456 5.338022 2.510981 3.963297 38 H 6.076586 8.467553 5.782344 3.813296 2.154658 39 H 3.991213 5.713095 2.986820 4.709783 6.116982 40 H 5.204374 6.720578 4.631707 6.064311 8.434120 31 32 33 34 35 31 H 0.000000 32 H 1.742579 0.000000 33 H 9.864803 9.449480 0.000000 34 H 8.402806 7.885728 1.788046 0.000000 35 H 6.253917 6.539010 4.973046 4.488274 0.000000 36 H 8.795575 8.610836 2.509760 3.062724 3.088528 37 H 6.753013 6.806392 3.922937 2.899352 3.050019 38 H 8.967594 8.977904 2.519784 2.744866 3.859770 39 H 5.400508 4.744740 4.774548 3.349554 3.478415 40 H 3.714149 2.507611 7.194943 5.624492 5.244161 36 37 38 39 40 36 H 0.000000 37 H 3.789893 0.000000 38 H 2.871284 2.349988 0.000000 39 H 4.167572 3.385731 4.880901 0.000000 40 H 6.602276 5.235630 7.160654 2.488873 0.000000 Framework group C1[X(C9H15N3O11P2)] Deg. of freedom 114 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.314944 0.583402 -0.911373 2 15 0 -2.682933 -1.685367 0.848316 3 8 0 -3.688542 -0.601473 0.149291 4 8 0 -2.258604 1.392412 -0.033803 5 8 0 -2.344898 -0.090785 -2.010330 6 8 0 -3.751273 -2.625703 1.577804 7 8 0 -2.014968 -0.800269 2.012449 8 8 0 3.483053 2.759270 -0.224534 9 8 0 1.501499 3.957630 1.166365 10 8 0 0.481439 0.907268 0.529882 11 8 0 -4.522347 1.248735 -1.425108 12 8 0 -1.755153 -2.403570 -0.042380 13 8 0 4.525660 0.343510 0.590290 14 7 0 3.975681 -3.972883 -0.813224 15 7 0 2.408399 -0.325799 0.040024 16 7 0 4.266318 -1.827514 -0.080277 17 6 0 -1.214951 2.230368 -0.570530 18 6 0 1.898059 0.979817 0.519424 19 6 0 -0.066474 2.233893 0.423904 20 6 0 2.216631 2.205985 -0.370746 21 6 0 1.097310 3.194983 0.047846 22 6 0 3.804564 -0.582665 0.199903 23 6 0 3.439335 -2.755707 -0.543908 24 6 0 1.573957 -1.288086 -0.444573 25 6 0 2.045588 -2.522941 -0.765366 26 1 0 -2.831903 -0.628880 -2.657797 27 1 0 -4.410631 -2.135879 2.099795 28 1 0 -1.043861 -0.859588 1.990122 29 1 0 4.092715 2.014874 -0.020703 30 1 0 1.123906 4.844384 1.087780 31 1 0 4.950827 -4.122993 -0.595389 32 1 0 3.405909 -4.754408 -1.096511 33 1 0 -1.607556 3.245333 -0.694034 34 1 0 -0.889703 1.843693 -1.540910 35 1 0 2.311676 1.135710 1.524141 36 1 0 -0.442133 2.529475 1.410303 37 1 0 2.006298 1.899005 -1.412990 38 1 0 0.838022 3.843265 -0.798640 39 1 0 0.530226 -1.021214 -0.543101 40 1 0 1.370543 -3.290007 -1.126995 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2520404 0.1361899 0.1006020 413 basis functions, 808 primitive gaussians, 413 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2915.6533915713 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -2026.55821423 A.U. after 12 cycles Convg = 0.8091D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008033421 RMS 0.001475955 Step number 19 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.99D-01 RLast= 7.07D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00034 0.00750 0.01008 0.01216 0.01535 Eigenvalues --- 0.01827 0.02012 0.02365 0.02475 0.02594 Eigenvalues --- 0.02610 0.02667 0.02879 0.02997 0.03242 Eigenvalues --- 0.03269 0.03352 0.03912 0.04027 0.04348 Eigenvalues --- 0.04847 0.05146 0.05282 0.05363 0.05499 Eigenvalues --- 0.05523 0.05639 0.05672 0.05762 0.05817 Eigenvalues --- 0.06076 0.06828 0.06888 0.07223 0.07766 Eigenvalues --- 0.08333 0.10640 0.10959 0.11648 0.13634 Eigenvalues --- 0.13798 0.13980 0.14593 0.14783 0.15073 Eigenvalues --- 0.15631 0.15956 0.15996 0.16001 0.16008 Eigenvalues --- 0.16021 0.16071 0.16210 0.16301 0.16530 Eigenvalues --- 0.17846 0.18126 0.19589 0.20407 0.21003 Eigenvalues --- 0.21244 0.21488 0.22108 0.22154 0.22630 Eigenvalues --- 0.24330 0.24837 0.24881 0.25010 0.25742 Eigenvalues --- 0.26407 0.26878 0.28027 0.28800 0.31107 Eigenvalues --- 0.33004 0.33962 0.34056 0.34233 0.34292 Eigenvalues --- 0.34596 0.34874 0.39156 0.40930 0.41547 Eigenvalues --- 0.42546 0.45402 0.47850 0.49522 0.49626 Eigenvalues --- 0.51086 0.51234 0.51743 0.53479 0.55200 Eigenvalues --- 0.56759 0.61016 0.61093 0.62379 0.66781 Eigenvalues --- 0.67615 0.73853 0.77095 0.77280 0.89636 Eigenvalues --- 0.92410 0.93558 0.94660 0.98291 0.98583 Eigenvalues --- 0.99932 1.00093 1.12475 1.694101000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.322 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.18614594 RMS(Int)= 0.00759976 Iteration 2 RMS(Cart)= 0.01215954 RMS(Int)= 0.00030454 Iteration 3 RMS(Cart)= 0.00009179 RMS(Int)= 0.00029410 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00029410 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.08698 -0.00072 0.00000 -0.00295 -0.00295 3.08403 R2 3.01201 -0.00081 0.00000 -0.00299 -0.00299 3.00903 R3 3.04898 0.00004 0.00000 -0.00801 -0.00801 3.04097 R4 2.78015 -0.00037 0.00000 0.00055 0.00055 2.78070 R5 3.09056 0.00194 0.00000 -0.00325 -0.00325 3.08731 R6 3.02223 0.00051 0.00000 -0.00910 -0.00910 3.01313 R7 3.03816 0.00063 0.00000 -0.00706 -0.00706 3.03110 R8 2.78370 0.00025 0.00000 0.00369 0.00369 2.78739 R9 2.72505 -0.00235 0.00000 -0.01065 -0.01065 2.71440 R10 1.83793 -0.00086 0.00000 0.00327 0.00327 1.84120 R11 1.83912 -0.00082 0.00000 0.00297 0.00297 1.84209 R12 1.83903 -0.00031 0.00000 0.00419 0.00419 1.84322 R13 2.62619 -0.00081 0.00000 -0.00862 -0.00862 2.61757 R14 1.85863 0.00026 0.00000 0.00841 0.00841 1.86704 R15 2.66986 0.00064 0.00000 -0.00121 -0.00121 2.66864 R16 1.82736 0.00001 0.00000 -0.00168 -0.00168 1.82569 R17 2.68061 -0.00176 0.00000 0.00003 0.00052 2.68112 R18 2.71975 0.00074 0.00000 0.00755 0.00741 2.72716 R19 2.33760 0.00044 0.00000 0.00261 0.00261 2.34021 R20 2.56454 -0.00108 0.00000 0.00369 0.00369 2.56824 R21 1.90937 -0.00087 0.00000 0.00267 0.00267 1.91204 R22 1.90448 -0.00074 0.00000 0.00219 0.00219 1.90667 R23 2.79967 -0.00441 0.00000 0.01189 0.01189 2.81156 R24 2.69961 -0.00154 0.00000 -0.01257 -0.01255 2.68705 R25 2.57525 0.00103 0.00000 0.00505 0.00507 2.58032 R26 2.56430 -0.00058 0.00000 0.00511 0.00510 2.56940 R27 2.50729 -0.00004 0.00000 0.00106 0.00104 2.50832 R28 2.87084 -0.00160 0.00000 -0.00128 -0.00128 2.86955 R29 2.06970 0.00013 0.00000 -0.00075 -0.00075 2.06895 R30 2.06745 -0.00007 0.00000 0.00223 0.00223 2.06968 R31 2.92595 -0.00368 0.00000 -0.00443 -0.00400 2.92196 R32 2.07426 -0.00031 0.00000 0.00334 0.00334 2.07760 R33 2.93942 -0.00084 0.00000 -0.00739 -0.00798 2.93145 R34 2.07136 -0.00008 0.00000 -0.00052 -0.00052 2.07084 R35 2.93134 0.00021 0.00000 -0.01552 -0.01569 2.91565 R36 2.09133 0.00017 0.00000 0.00464 0.00464 2.09597 R37 2.07357 0.00011 0.00000 -0.00287 -0.00287 2.07070 R38 2.70287 0.00094 0.00000 0.00054 0.00052 2.70339 R39 2.57045 -0.00025 0.00000 -0.00219 -0.00218 2.56827 R40 2.04432 0.00003 0.00000 0.00213 0.00213 2.04645 R41 2.04829 -0.00059 0.00000 0.00278 0.00278 2.05106 A1 1.73375 -0.00312 0.00000 -0.02423 -0.02421 1.70954 A2 1.85112 -0.00131 0.00000 0.00485 0.00474 1.85586 A3 1.94665 0.00260 0.00000 0.01009 0.01012 1.95676 A4 1.76058 -0.00040 0.00000 -0.00769 -0.00770 1.75288 A5 2.10207 0.00176 0.00000 0.01394 0.01397 2.11604 A6 2.03146 -0.00037 0.00000 -0.00125 -0.00128 2.03019 A7 1.74557 0.00037 0.00000 0.00575 0.00575 1.75133 A8 1.77225 -0.00029 0.00000 0.00588 0.00589 1.77814 A9 2.03975 -0.00019 0.00000 -0.00902 -0.00903 2.03073 A10 1.84518 -0.00017 0.00000 -0.00600 -0.00601 1.83917 A11 1.99310 0.00075 0.00000 0.00795 0.00795 2.00105 A12 2.03148 -0.00046 0.00000 -0.00365 -0.00365 2.02783 A13 2.23650 -0.00803 0.00000 -0.02158 -0.02158 2.21492 A14 2.17690 0.00088 0.00000 0.04308 0.04308 2.21998 A15 1.96445 -0.00013 0.00000 0.00351 0.00351 1.96796 A16 1.98373 -0.00017 0.00000 0.00737 0.00737 1.99110 A17 1.94381 0.00009 0.00000 0.01117 0.01117 1.95498 A18 1.86017 -0.00016 0.00000 0.00714 0.00714 1.86730 A19 1.89543 0.00083 0.00000 0.00358 0.00358 1.89900 A20 1.90975 0.00000 0.00000 0.00111 -0.00056 1.90919 A21 2.06223 0.00003 0.00000 -0.00206 -0.00235 2.05988 A22 2.12688 -0.00002 0.00000 -0.00272 -0.00301 2.12387 A23 2.08407 -0.00004 0.00000 -0.00115 -0.00145 2.08262 A24 2.04755 -0.00442 0.00000 -0.00844 -0.00859 2.03897 A25 2.12519 0.00282 0.00000 0.00532 0.00516 2.13035 A26 2.10744 0.00164 0.00000 0.00104 0.00099 2.10843 A27 2.09650 0.00025 0.00000 -0.00435 -0.00434 2.09216 A28 1.88057 -0.00710 0.00000 -0.02896 -0.02896 1.85161 A29 1.89762 0.00368 0.00000 0.01679 0.01685 1.91447 A30 1.91762 0.00084 0.00000 -0.00943 -0.00941 1.90821 A31 1.92054 0.00280 0.00000 0.00623 0.00624 1.92678 A32 1.93550 0.00041 0.00000 0.01336 0.01317 1.94867 A33 1.91143 -0.00061 0.00000 0.00173 0.00164 1.91307 A34 1.87688 -0.00006 0.00000 0.01105 0.01117 1.88805 A35 1.82370 0.00088 0.00000 -0.00094 -0.00137 1.82233 A36 1.95717 0.00005 0.00000 -0.01315 -0.01314 1.94403 A37 2.02749 -0.00199 0.00000 0.01231 0.01252 2.04002 A38 1.86664 0.00157 0.00000 -0.01370 -0.01372 1.85292 A39 1.91372 -0.00049 0.00000 0.00412 0.00404 1.91776 A40 1.91120 -0.00195 0.00000 -0.00455 -0.00397 1.90723 A41 1.87811 -0.00066 0.00000 -0.00636 -0.00772 1.87040 A42 1.88891 0.00001 0.00000 -0.01198 -0.01170 1.87720 A43 1.99193 0.00162 0.00000 0.01866 0.01913 2.01106 A44 1.90774 0.00011 0.00000 -0.01116 -0.01174 1.89600 A45 1.88322 0.00083 0.00000 0.01418 0.01446 1.89768 A46 2.02895 -0.00086 0.00000 0.01316 0.01353 2.04248 A47 1.95556 0.00065 0.00000 0.01909 0.01960 1.97516 A48 1.96353 0.00035 0.00000 -0.00851 -0.00867 1.95485 A49 1.77348 0.00035 0.00000 -0.01203 -0.01316 1.76032 A50 1.85737 -0.00038 0.00000 0.00915 0.00907 1.86644 A51 1.86905 -0.00011 0.00000 -0.02418 -0.02401 1.84504 A52 1.93497 -0.00026 0.00000 0.00192 0.00239 1.93735 A53 1.92982 -0.00014 0.00000 -0.00764 -0.00709 1.92274 A54 1.93844 0.00035 0.00000 0.00484 0.00442 1.94287 A55 1.78358 -0.00018 0.00000 -0.00701 -0.00889 1.77469 A56 1.95493 0.00022 0.00000 0.00607 0.00658 1.96151 A57 1.91667 -0.00004 0.00000 0.00064 0.00123 1.91790 A58 2.06055 -0.00219 0.00000 -0.00334 -0.00341 2.05714 A59 2.15755 0.00292 0.00000 0.00018 0.00012 2.15767 A60 2.06509 -0.00072 0.00000 0.00311 0.00312 2.06821 A61 2.03807 -0.00005 0.00000 -0.00019 -0.00022 2.03786 A62 2.09480 -0.00018 0.00000 -0.00144 -0.00146 2.09334 A63 2.15031 0.00023 0.00000 0.00166 0.00163 2.15194 A64 2.10901 -0.00115 0.00000 -0.00072 -0.00072 2.10829 A65 2.03639 0.00112 0.00000 0.00284 0.00276 2.03916 A66 2.13768 0.00002 0.00000 -0.00186 -0.00194 2.13573 A67 2.03655 -0.00026 0.00000 -0.00080 -0.00078 2.03577 A68 2.14523 0.00010 0.00000 0.00158 0.00157 2.14680 A69 2.10042 0.00016 0.00000 -0.00096 -0.00097 2.09944 D1 -1.01927 0.00307 0.00000 0.05832 0.05831 -0.96096 D2 0.80037 0.00128 0.00000 0.04307 0.04304 0.84340 D3 3.02840 0.00159 0.00000 0.05173 0.05176 3.08016 D4 2.70893 -0.00507 0.00000 -0.09713 -0.09702 2.61191 D5 0.81547 -0.00280 0.00000 -0.09413 -0.09422 0.72126 D6 -1.44712 -0.00322 0.00000 -0.09559 -0.09561 -1.54274 D7 1.35539 0.00258 0.00000 0.09217 0.09217 1.44757 D8 -3.12778 -0.00126 0.00000 0.06482 0.06481 -3.06296 D9 -0.82107 0.00047 0.00000 0.07588 0.07588 -0.74519 D10 -3.01211 -0.00040 0.00000 -0.01356 -0.01354 -3.02564 D11 1.37784 -0.00024 0.00000 -0.01032 -0.01033 1.36751 D12 -0.85170 0.00070 0.00000 -0.00443 -0.00444 -0.85614 D13 -0.85680 0.00025 0.00000 0.00480 0.00482 -0.85197 D14 0.97784 0.00002 0.00000 0.01150 0.01150 0.98933 D15 -3.04939 -0.00018 0.00000 0.00763 0.00761 -3.04178 D16 -2.24733 0.00233 0.00000 0.18616 0.18615 -2.06118 D17 2.22078 0.00208 0.00000 0.17965 0.17967 2.40044 D18 -0.01246 0.00156 0.00000 0.17680 0.17680 0.16433 D19 -2.64699 0.00246 0.00000 -0.00796 -0.00816 -2.65515 D20 1.55515 0.00110 0.00000 -0.00830 -0.00826 1.54689 D21 -0.53648 -0.00090 0.00000 -0.01503 -0.01487 -0.55135 D22 0.58386 -0.00159 0.00000 -0.08798 -0.08781 0.49606 D23 2.61232 -0.00125 0.00000 -0.08034 -0.08058 2.53174 D24 -1.56384 -0.00067 0.00000 -0.10404 -0.10397 -1.66780 D25 -1.77604 -0.00053 0.00000 -0.09975 -0.10057 -1.87661 D26 2.54174 -0.00009 0.00000 -0.08800 -0.08717 2.45457 D27 0.40930 -0.00018 0.00000 -0.08685 -0.08686 0.32244 D28 -2.71706 0.00225 0.00000 0.01855 0.01872 -2.69834 D29 -0.55267 0.00036 0.00000 0.03826 0.03868 -0.51399 D30 1.51886 0.00034 0.00000 0.03582 0.03596 1.55482 D31 2.37328 -0.00025 0.00000 -0.07492 -0.07480 2.29847 D32 0.19913 -0.00059 0.00000 -0.09095 -0.09088 0.10825 D33 -1.83174 -0.00123 0.00000 -0.09804 -0.09780 -1.92954 D34 0.06425 0.00024 0.00000 0.01088 0.01086 0.07511 D35 -3.07974 -0.00000 0.00000 0.02399 0.02396 -3.05578 D36 3.05331 -0.00001 0.00000 -0.03404 -0.03401 3.01929 D37 -0.09068 -0.00025 0.00000 -0.02094 -0.02092 -0.11160 D38 -2.92672 -0.00164 0.00000 -0.01565 -0.01566 -2.94238 D39 1.32154 -0.00152 0.00000 -0.02965 -0.02971 1.29182 D40 -0.82136 -0.00075 0.00000 -0.03269 -0.03267 -0.85404 D41 0.13230 -0.00115 0.00000 -0.04419 -0.04417 0.08813 D42 -1.90263 -0.00103 0.00000 -0.05820 -0.05822 -1.96085 D43 2.23766 -0.00026 0.00000 -0.06124 -0.06118 2.17647 D44 -0.13406 -0.00051 0.00000 -0.01144 -0.01137 -0.14543 D45 3.00426 0.00027 0.00000 -0.02715 -0.02705 2.97721 D46 3.08922 -0.00105 0.00000 0.01658 0.01654 3.10576 D47 -0.05565 -0.00028 0.00000 0.00087 0.00087 -0.05478 D48 -3.03589 0.00001 0.00000 0.02392 0.02401 -3.01188 D49 0.09029 -0.00013 0.00000 0.04221 0.04232 0.13261 D50 0.02033 0.00023 0.00000 -0.00602 -0.00605 0.01428 D51 -3.13668 0.00009 0.00000 0.01227 0.01226 -3.12442 D52 -3.09650 0.00085 0.00000 -0.01031 -0.01029 -3.10678 D53 0.04857 0.00004 0.00000 0.00634 0.00636 0.05493 D54 3.13091 -0.00007 0.00000 0.00481 0.00482 3.13573 D55 -0.00820 0.00018 0.00000 -0.00875 -0.00876 -0.01695 D56 1.12229 -0.00313 0.00000 -0.02245 -0.02191 1.10038 D57 -3.05458 -0.00432 0.00000 -0.02133 -0.02180 -3.07638 D58 -0.94422 -0.00207 0.00000 0.00139 0.00127 -0.94295 D59 -3.09451 -0.00131 0.00000 -0.01577 -0.01525 -3.10976 D60 -0.98819 -0.00249 0.00000 -0.01465 -0.01514 -1.00333 D61 1.12217 -0.00024 0.00000 0.00806 0.00792 1.13010 D62 -0.97699 0.00007 0.00000 -0.00062 -0.00001 -0.97700 D63 1.12933 -0.00112 0.00000 0.00050 0.00010 1.12943 D64 -3.04349 0.00114 0.00000 0.02322 0.02316 -3.02033 D65 2.80279 0.00028 0.00000 0.05336 0.05309 2.85587 D66 0.67505 -0.00030 0.00000 0.03093 0.03058 0.70563 D67 -1.27831 -0.00020 0.00000 0.05915 0.05912 -1.21920 D68 -1.41607 -0.00030 0.00000 0.07334 0.07325 -1.34281 D69 2.73938 -0.00088 0.00000 0.05091 0.05075 2.79013 D70 0.78602 -0.00077 0.00000 0.07913 0.07928 0.86530 D71 0.70198 -0.00003 0.00000 0.06729 0.06728 0.76925 D72 -1.42576 -0.00061 0.00000 0.04486 0.04477 -1.38099 D73 2.90406 -0.00051 0.00000 0.07308 0.07331 2.97737 D74 -1.82343 0.00024 0.00000 0.11668 0.11689 -1.70653 D75 0.23332 -0.00013 0.00000 0.10485 0.10493 0.33826 D76 2.28373 -0.00018 0.00000 0.10437 0.10428 2.38801 D77 2.33511 0.00216 0.00000 0.11495 0.11515 2.45025 D78 -1.89133 0.00178 0.00000 0.10312 0.10319 -1.78814 D79 0.15908 0.00173 0.00000 0.10264 0.10253 0.26161 D80 0.21117 0.00034 0.00000 0.10666 0.10656 0.31773 D81 2.26792 -0.00003 0.00000 0.09484 0.09460 2.36252 D82 -1.96486 -0.00008 0.00000 0.09436 0.09394 -1.87092 D83 -0.65009 0.00024 0.00000 -0.10355 -0.10363 -0.75371 D84 -2.71050 0.00070 0.00000 -0.09858 -0.09856 -2.80907 D85 1.49508 0.00057 0.00000 -0.10214 -0.10197 1.39310 D86 1.52767 -0.00023 0.00000 -0.08522 -0.08528 1.44239 D87 -0.53275 0.00023 0.00000 -0.08025 -0.08021 -0.61296 D88 -2.61036 0.00010 0.00000 -0.08381 -0.08362 -2.69398 D89 -2.81101 -0.00054 0.00000 -0.08834 -0.08843 -2.89943 D90 1.41176 -0.00008 0.00000 -0.08338 -0.08336 1.32840 D91 -0.66584 -0.00022 0.00000 -0.08694 -0.08677 -0.75261 D92 3.11679 0.00002 0.00000 -0.01024 -0.01025 3.10654 D93 0.02288 -0.00009 0.00000 -0.00596 -0.00595 0.01693 D94 -0.02736 -0.00023 0.00000 0.00374 0.00374 -0.02363 D95 -3.12128 -0.00034 0.00000 0.00801 0.00804 -3.11323 D96 0.01987 0.00002 0.00000 0.00380 0.00382 0.02369 D97 3.11508 0.00013 0.00000 -0.00029 -0.00028 3.11480 D98 -3.10539 0.00016 0.00000 -0.01562 -0.01557 -3.12096 D99 -0.01018 0.00027 0.00000 -0.01971 -0.01967 -0.02986 Item Value Threshold Converged? Maximum Force 0.008033 0.002500 NO RMS Force 0.001476 0.001667 YES Maximum Displacement 0.780391 0.010000 NO RMS Displacement 0.184953 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.921417 0.000000 3 O 1.632000 1.633736 0.000000 4 O 1.592308 3.140240 2.432620 0.000000 5 O 1.609214 3.287316 2.594243 2.460283 0.000000 6 O 4.079225 1.594478 2.479296 4.509615 4.607350 7 O 3.465036 1.603991 2.514119 2.917745 4.103863 8 O 7.100902 7.277579 7.722975 5.836300 6.642559 9 O 6.262069 6.708777 6.862464 4.713278 6.449464 10 O 4.030857 3.742585 4.250868 2.789732 3.969908 11 O 1.471485 4.141256 2.576192 2.670404 2.618154 12 O 3.445607 1.475023 2.642750 3.709789 3.070258 13 O 7.888448 7.057551 8.021143 6.807194 7.302191 14 N 8.521831 6.804213 8.140325 8.208518 7.556156 15 N 5.787892 4.871223 5.833551 4.902946 5.172145 16 N 7.912992 6.562906 7.773286 7.209781 7.099349 17 C 2.713682 4.255263 3.785521 1.436398 2.944131 18 C 5.357050 4.903667 5.593330 4.152371 5.047052 19 C 3.867947 4.475657 4.489067 2.361795 4.079565 20 C 5.721338 5.982868 6.350856 4.476079 5.309013 21 C 5.231887 5.933063 5.997862 3.792619 5.207940 22 C 7.205385 6.159956 7.220465 6.302897 6.522138 23 C 7.461995 5.915189 7.188063 7.006481 6.562320 24 C 5.174340 3.968026 5.040579 4.633000 4.424013 25 C 6.119731 4.588604 5.814306 5.809494 5.225803 26 H 2.179861 3.745197 2.982000 3.352294 0.974322 27 H 4.208058 2.181966 2.591364 4.609640 5.036783 28 H 3.810665 2.167240 3.170583 2.996475 4.173588 29 H 7.514725 7.333926 7.973804 6.304715 6.981809 30 H 6.601495 7.351929 7.329483 5.060996 6.885252 31 H 9.439963 7.717149 9.074726 9.038491 8.489048 32 H 8.515202 6.672933 8.024183 8.377801 7.531129 33 H 3.204724 5.163970 4.457878 2.078872 3.621130 34 H 2.840775 4.430748 4.027978 2.074694 2.451499 35 H 6.112980 5.397597 6.194069 4.803885 5.987452 36 H 4.124183 4.573123 4.548923 2.537195 4.701030 37 H 5.352237 5.883557 6.136507 4.332281 4.683255 38 H 5.359116 6.542943 6.378360 4.038432 5.277411 39 H 4.104184 3.047799 3.986520 3.666610 3.422925 40 H 6.015161 4.326880 5.565231 5.980249 5.075146 6 7 8 9 10 6 O 0.000000 7 O 2.543913 0.000000 8 O 8.753044 6.528417 0.000000 9 O 8.075390 5.583297 2.747019 0.000000 10 O 5.208328 2.960265 3.613726 3.209084 0.000000 11 O 4.987251 4.696217 8.244393 7.203089 5.368091 12 O 2.584574 2.614688 6.857197 6.866192 3.676296 13 O 8.302996 6.389103 2.684181 4.617117 4.073508 14 N 7.542665 7.004529 6.753393 8.450863 6.171677 15 N 6.189947 4.441709 3.264467 4.446010 2.354477 16 N 7.610079 6.316626 4.616471 6.427010 4.722436 17 C 5.748625 3.876321 4.682372 3.705418 2.415657 18 C 6.312685 4.131335 2.501179 2.989104 1.418788 19 C 5.940662 3.635020 3.654581 2.443552 1.443150 20 C 7.494747 5.303033 1.385160 2.424250 2.344314 21 C 7.420643 5.080336 2.445577 1.412186 2.410504 22 C 7.368272 5.693335 3.339838 5.074504 3.660064 23 C 6.850572 5.962942 5.500696 7.106585 4.848277 24 C 5.229444 3.949403 4.487209 5.438985 2.664324 25 C 5.590893 4.831886 5.498290 6.724345 4.011281 26 H 4.853234 4.811904 7.478436 7.405859 4.898453 27 H 0.974790 2.741628 9.198819 8.237739 5.598467 28 H 3.309974 0.975388 5.639405 4.899005 2.154172 29 H 8.747269 6.604673 0.987997 3.430423 3.813561 30 H 8.708860 6.233096 3.387870 0.966111 4.002947 31 H 8.441398 7.804284 7.016335 8.855573 6.838545 32 H 7.259086 7.070321 7.551241 9.115372 6.595748 33 H 6.580393 4.740205 5.096203 3.798357 3.369112 34 H 5.987226 4.363585 4.556280 4.232381 2.663709 35 H 6.666787 4.367499 2.694114 2.828586 2.087870 36 H 5.874204 3.449558 4.339251 2.453607 2.058544 37 H 7.450297 5.492560 2.073678 3.327859 2.636150 38 H 8.065994 5.840747 2.876490 2.078482 3.270940 39 H 4.441609 3.182932 4.828845 5.334104 2.241994 40 H 5.147197 4.902486 6.477454 7.555950 4.626973 11 12 13 14 15 11 O 0.000000 12 O 4.777961 0.000000 13 O 9.261892 6.386343 0.000000 14 N 9.938908 5.569894 4.577798 0.000000 15 N 7.212980 4.134860 2.280694 4.060565 0.000000 16 N 9.357541 5.559935 2.290663 2.287656 2.390727 17 C 3.633771 4.474356 6.079101 8.089059 4.446881 18 C 6.694667 4.560325 2.687979 5.536747 1.487812 19 C 4.950215 4.672824 4.945320 7.531208 3.592643 20 C 6.892098 5.625523 3.075592 6.468935 2.585527 21 C 6.217461 5.933380 4.422715 7.790516 3.759144 22 C 8.626657 5.346003 1.238386 3.545428 1.421928 23 C 8.901634 4.752782 3.476464 1.359053 2.701850 24 C 6.627135 2.970697 3.525679 3.620925 1.365449 25 C 7.549758 3.355238 4.026004 2.415415 2.368912 26 H 2.786902 3.423768 8.054447 7.878729 5.906917 27 H 4.917314 3.429620 8.902260 8.437370 6.837955 28 H 5.158475 2.659889 5.416362 6.329003 3.516556 29 H 8.753034 6.802347 1.748693 6.006874 2.861126 30 H 7.380624 7.595485 5.495408 9.384090 5.368050 31 H 10.868850 6.529410 4.646754 1.011805 4.612578 32 H 9.895916 5.391133 5.488714 1.008966 4.677942 33 H 3.715791 5.498147 6.839673 9.128717 5.405643 34 H 3.805021 4.309405 5.898373 7.610301 4.204758 35 H 7.433730 5.210436 2.530397 5.831133 2.081601 36 H 5.090310 5.072530 5.528142 8.193099 4.295322 37 H 6.487825 5.361957 3.589615 6.333495 2.742878 38 H 6.157954 6.524742 5.197137 8.505337 4.572863 39 H 5.560645 2.126195 4.369838 4.544968 2.090987 40 H 7.390877 2.960052 5.111290 2.713307 3.352746 16 17 18 19 20 16 N 0.000000 17 C 6.805369 0.000000 18 C 3.720194 3.497415 0.000000 19 C 5.967183 1.518503 2.335612 0.000000 20 C 4.539591 3.371844 1.546232 2.399203 0.000000 21 C 5.926819 2.592306 2.381223 1.551256 1.542894 22 C 1.359669 5.754443 2.478866 4.787690 3.248020 23 C 1.327348 6.809758 4.180624 6.192621 5.137271 24 C 2.770798 4.497439 2.496947 4.011057 3.596292 25 C 2.427604 5.777642 3.741711 5.368374 4.790263 26 H 7.662212 3.877669 5.923698 5.050708 6.175764 27 H 8.380335 5.941608 6.785324 6.155189 7.927521 28 H 5.442843 3.609410 3.201281 3.080927 4.462629 29 H 3.797518 5.282532 2.479554 4.189106 1.922115 30 H 7.355492 4.005356 3.912100 2.987923 3.173221 31 H 2.450761 8.841532 6.048667 8.177170 6.919277 32 H 3.216428 8.402517 6.146367 7.974706 7.136742 33 H 7.760343 1.094839 4.330271 2.159480 3.924882 34 H 6.441558 1.095225 3.526833 2.175443 3.258022 35 H 3.877908 4.237717 1.099417 2.853227 2.180746 36 H 6.621408 2.137765 2.983833 1.095843 3.240390 37 H 4.637967 3.180372 2.149501 2.706165 1.109140 38 H 6.688813 2.658334 3.325581 2.214011 2.175195 39 H 3.852213 3.720549 2.664432 3.491069 3.696934 40 H 3.412221 6.152087 4.616449 5.952128 5.663933 21 22 23 24 25 21 C 0.000000 22 C 4.618872 0.000000 23 C 6.435774 2.325579 0.000000 24 C 4.577637 2.423823 2.374278 0.000000 25 C 5.893547 2.790025 1.430573 1.359069 0.000000 26 H 6.140220 7.209192 7.004225 5.033264 5.647757 27 H 7.676287 8.044766 7.699123 5.987286 6.457372 28 H 4.399347 4.750764 5.207289 3.178301 4.170454 29 H 3.210065 2.569054 4.807906 4.168036 5.016757 30 H 1.951208 5.998983 8.037386 6.324298 7.626728 31 H 8.299510 3.808298 2.040312 4.410944 3.321932 32 H 8.386919 4.387309 2.075011 3.971579 2.633311 33 H 2.834431 6.647191 7.837738 5.557676 6.844388 34 H 2.908706 5.483566 6.374759 4.143771 5.335351 35 H 2.767888 2.626124 4.524081 3.192062 4.299955 36 H 2.167703 5.439068 6.867294 4.716142 6.052669 37 H 2.130165 3.512829 5.046408 3.448544 4.574823 38 H 1.095766 5.412160 7.169391 5.304329 6.593961 39 H 4.361453 3.384473 3.386484 1.082933 2.143756 40 H 6.654230 3.875245 2.217213 2.124402 1.085376 26 27 28 29 30 26 H 0.000000 27 H 5.307371 0.000000 28 H 4.963863 3.650501 0.000000 29 H 7.790338 9.255781 5.663277 0.000000 30 H 7.828482 8.800385 5.636835 4.174739 0.000000 31 H 8.840165 9.315839 7.084153 6.182962 9.790395 32 H 7.749159 8.187783 6.506650 6.861116 10.045028 33 H 4.462745 6.662100 4.554999 5.831984 3.826743 34 H 3.322343 6.323286 4.027859 5.115126 4.590786 35 H 6.883868 7.069931 3.423545 2.529633 3.794051 36 H 5.667913 5.931911 3.032597 4.850039 2.879614 37 H 5.470818 7.946463 4.721170 2.550324 3.941311 38 H 6.153704 8.302508 5.246615 3.784898 2.147152 39 H 4.073369 5.164481 2.543169 4.715293 6.150693 40 H 5.336348 6.077624 4.426269 6.054960 8.433569 31 32 33 34 35 31 H 0.000000 32 H 1.744061 0.000000 33 H 9.858400 9.465983 0.000000 34 H 8.381567 7.904406 1.789717 0.000000 35 H 6.222222 6.500878 4.980442 4.460534 0.000000 36 H 8.820644 8.622169 2.507113 3.062397 3.153653 37 H 6.861687 6.928717 3.763209 2.716240 3.064516 38 H 9.028197 9.086479 2.551592 2.833154 3.823109 39 H 5.400412 4.741500 4.809136 3.401567 3.470867 40 H 3.716394 2.507325 7.230351 5.676539 5.217223 36 37 38 39 40 36 H 0.000000 37 H 3.735792 0.000000 38 H 2.847770 2.346582 0.000000 39 H 4.176918 3.458983 5.021509 0.000000 40 H 6.608495 5.349111 7.306097 2.486513 0.000000 Framework group C1[X(C9H15N3O11P2)] Deg. of freedom 114 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.398477 0.393445 -0.838639 2 15 0 -2.272665 -1.719061 0.836038 3 8 0 -3.505710 -0.834121 0.231410 4 8 0 -2.362810 1.296786 -0.034392 5 8 0 -2.459638 -0.130595 -2.035942 6 8 0 -3.085112 -2.823782 1.649599 7 8 0 -1.670190 -0.730593 1.946327 8 8 0 3.249190 2.853450 -0.414724 9 8 0 1.337806 3.920539 1.244807 10 8 0 0.339353 0.947527 0.564726 11 8 0 -4.721539 0.908887 -1.224765 12 8 0 -1.312223 -2.259434 -0.144390 13 8 0 4.391114 0.563104 0.394689 14 7 0 3.990848 -3.850610 -0.752113 15 7 0 2.292951 -0.239919 0.001711 16 7 0 4.214584 -1.653499 -0.155442 17 6 0 -1.383289 2.192810 -0.582955 18 6 0 1.750982 1.060966 0.478734 19 6 0 -0.255385 2.255694 0.431800 20 6 0 1.983639 2.290572 -0.429437 21 6 0 0.888336 3.245864 0.088494 22 6 0 3.701253 -0.417669 0.085212 23 6 0 3.409990 -2.643867 -0.521026 24 6 0 1.479275 -1.269759 -0.374869 25 6 0 1.994390 -2.493983 -0.662970 26 1 0 -2.946851 -0.660433 -2.692600 27 1 0 -3.778296 -2.460221 2.230575 28 1 0 -0.746496 -0.483692 1.753425 29 1 0 3.884610 2.129447 -0.195184 30 1 0 1.033721 4.836837 1.208710 31 1 0 4.981799 -3.943817 -0.570237 32 1 0 3.441420 -4.677635 -0.931476 33 1 0 -1.826979 3.183982 -0.722205 34 1 0 -1.037875 1.805880 -1.547576 35 1 0 2.200045 1.235748 1.466919 36 1 0 -0.675985 2.528152 1.406343 37 1 0 1.669735 2.000416 -1.452894 38 1 0 0.606161 3.952081 -0.700390 39 1 0 0.418671 -1.058784 -0.432750 40 1 0 1.337708 -3.313434 -0.937395 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2567708 0.1463075 0.1062506 413 basis functions, 808 primitive gaussians, 413 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2961.3184366101 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -2026.56092554 A.U. after 13 cycles Convg = 0.7727D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.012068640 RMS 0.002772735 Step number 20 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.72D-01 RLast= 6.83D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00056 0.00782 0.00955 0.01241 0.01595 Eigenvalues --- 0.01807 0.01894 0.02361 0.02478 0.02594 Eigenvalues --- 0.02611 0.02659 0.02880 0.02953 0.03237 Eigenvalues --- 0.03242 0.03394 0.03677 0.04058 0.04270 Eigenvalues --- 0.04776 0.05115 0.05302 0.05444 0.05508 Eigenvalues --- 0.05523 0.05612 0.05667 0.05723 0.05803 Eigenvalues --- 0.06129 0.06868 0.07094 0.07270 0.07830 Eigenvalues --- 0.09097 0.10673 0.10876 0.11539 0.13520 Eigenvalues --- 0.13715 0.14018 0.14593 0.14814 0.15076 Eigenvalues --- 0.15617 0.15948 0.15995 0.16002 0.16010 Eigenvalues --- 0.16021 0.16063 0.16279 0.16363 0.16478 Eigenvalues --- 0.17836 0.18196 0.19626 0.20224 0.21010 Eigenvalues --- 0.21177 0.21498 0.22113 0.22180 0.22629 Eigenvalues --- 0.24146 0.24765 0.24865 0.25001 0.25677 Eigenvalues --- 0.26451 0.27102 0.28019 0.29011 0.30810 Eigenvalues --- 0.33788 0.33994 0.34219 0.34289 0.34384 Eigenvalues --- 0.34692 0.36114 0.39105 0.41331 0.42202 Eigenvalues --- 0.44301 0.47219 0.48804 0.49539 0.50593 Eigenvalues --- 0.51143 0.51692 0.53042 0.54625 0.56554 Eigenvalues --- 0.60861 0.61089 0.61881 0.64290 0.67531 Eigenvalues --- 0.69882 0.74247 0.77123 0.78271 0.91229 Eigenvalues --- 0.92595 0.93839 0.94402 0.98530 0.98933 Eigenvalues --- 0.99932 1.00104 1.13033 1.674741000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.922 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.66285 0.33715 Cosine: 0.922 > 0.500 Length: 1.057 GDIIS step was calculated using 2 of the last 20 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.564 Iteration 1 RMS(Cart)= 0.13014654 RMS(Int)= 0.00533765 Iteration 2 RMS(Cart)= 0.01448136 RMS(Int)= 0.00088102 Iteration 3 RMS(Cart)= 0.00007461 RMS(Int)= 0.00088033 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00088033 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.08403 0.00342 0.00056 -0.00027 0.00029 3.08433 R2 3.00903 0.00493 0.00057 0.00066 0.00123 3.01026 R3 3.04097 0.00236 0.00152 -0.00592 -0.00439 3.03658 R4 2.78070 -0.00148 -0.00010 0.00034 0.00024 2.78094 R5 3.08731 0.00228 0.00062 -0.00051 0.00011 3.08742 R6 3.01313 0.00234 0.00173 -0.00658 -0.00484 3.00828 R7 3.03110 -0.00024 0.00134 -0.00526 -0.00392 3.02719 R8 2.78739 -0.00221 -0.00070 0.00283 0.00213 2.78952 R9 2.71440 0.00475 0.00203 -0.00523 -0.00320 2.71120 R10 1.84120 -0.00262 -0.00062 0.00360 0.00298 1.84418 R11 1.84209 -0.00251 -0.00056 0.00325 0.00269 1.84477 R12 1.84322 0.00248 -0.00080 0.00723 0.00643 1.84965 R13 2.61757 -0.00058 0.00164 -0.00705 -0.00541 2.61217 R14 1.86704 -0.00190 -0.00160 0.00418 0.00258 1.86962 R15 2.66864 0.00190 0.00023 -0.00017 0.00006 2.66871 R16 1.82569 0.00048 0.00032 -0.00102 -0.00070 1.82499 R17 2.68112 0.00836 -0.00010 0.00700 0.00845 2.68957 R18 2.72716 0.00867 -0.00141 0.01610 0.01482 2.74198 R19 2.34021 0.00071 -0.00050 0.00311 0.00261 2.34282 R20 2.56824 -0.00241 -0.00070 0.00416 0.00345 2.57169 R21 1.91204 -0.00208 -0.00051 0.00341 0.00290 1.91493 R22 1.90667 -0.00175 -0.00042 0.00300 0.00258 1.90925 R23 2.81156 -0.00505 -0.00226 0.00830 0.00604 2.81760 R24 2.68705 0.00317 0.00239 -0.00682 -0.00443 2.68262 R25 2.58032 -0.00276 -0.00097 0.00239 0.00143 2.58175 R26 2.56940 -0.00343 -0.00097 0.00515 0.00418 2.57358 R27 2.50832 -0.00115 -0.00020 0.00040 0.00020 2.50853 R28 2.86955 0.00460 0.00024 0.00305 0.00329 2.87284 R29 2.06895 0.00043 0.00014 0.00034 0.00048 2.06943 R30 2.06968 -0.00092 -0.00042 0.00008 -0.00034 2.06934 R31 2.92196 -0.00324 0.00076 -0.00607 -0.00438 2.91757 R32 2.07760 -0.00162 -0.00063 -0.00037 -0.00101 2.07659 R33 2.93145 -0.00120 0.00152 -0.00900 -0.00897 2.92248 R34 2.07084 -0.00035 0.00010 -0.00166 -0.00156 2.06928 R35 2.91565 -0.00073 0.00299 -0.01230 -0.01031 2.90534 R36 2.09597 -0.00039 -0.00088 0.00330 0.00242 2.09839 R37 2.07070 0.00073 0.00055 -0.00151 -0.00096 2.06974 R38 2.70339 -0.00056 -0.00010 0.00242 0.00233 2.70572 R39 2.56827 -0.00011 0.00042 -0.00176 -0.00134 2.56693 R40 2.04645 -0.00304 -0.00041 0.00315 0.00275 2.04919 R41 2.05106 -0.00185 -0.00053 0.00395 0.00342 2.05449 A1 1.70954 0.00640 0.00461 -0.01634 -0.01174 1.69780 A2 1.85586 0.00431 -0.00090 0.00875 0.00786 1.86372 A3 1.95676 -0.00655 -0.00192 0.00178 -0.00016 1.95660 A4 1.75288 0.00274 0.00147 -0.00174 -0.00025 1.75263 A5 2.11604 -0.00462 -0.00266 0.00576 0.00309 2.11913 A6 2.03019 0.00006 0.00024 0.00017 0.00041 2.03059 A7 1.75133 0.00081 -0.00109 0.00497 0.00388 1.75521 A8 1.77814 0.00073 -0.00112 0.00820 0.00709 1.78523 A9 2.03073 -0.00232 0.00172 -0.01349 -0.01177 2.01895 A10 1.83917 -0.00002 0.00114 -0.00621 -0.00507 1.83410 A11 2.00105 -0.00234 -0.00151 0.00363 0.00212 2.00317 A12 2.02783 0.00323 0.00069 0.00362 0.00433 2.03216 A13 2.21492 0.00626 0.00411 -0.01141 -0.00730 2.20762 A14 2.21998 0.00259 -0.00820 0.05028 0.04208 2.26206 A15 1.96796 -0.00047 -0.00067 0.00101 0.00034 1.96830 A16 1.99110 -0.00097 -0.00140 0.00331 0.00191 1.99301 A17 1.95498 0.00060 -0.00213 0.00840 0.00627 1.96125 A18 1.86730 -0.00167 -0.00136 0.00952 0.00816 1.87546 A19 1.89900 0.00124 -0.00068 0.00758 0.00690 1.90591 A20 1.90919 -0.00189 0.00011 -0.00262 -0.00707 1.90212 A21 2.05988 0.00012 0.00045 -0.00347 -0.00317 2.05672 A22 2.12387 -0.00007 0.00057 -0.00231 -0.00188 2.12199 A23 2.08262 -0.00009 0.00028 -0.00201 -0.00188 2.08074 A24 2.03897 -0.00241 0.00163 -0.00807 -0.00643 2.03254 A25 2.13035 0.00271 -0.00098 0.00489 0.00392 2.13427 A26 2.10843 -0.00022 -0.00019 0.00166 0.00147 2.10990 A27 2.09216 0.00097 0.00083 -0.00406 -0.00324 2.08892 A28 1.85161 0.01207 0.00551 -0.02159 -0.01608 1.83554 A29 1.91447 -0.00819 -0.00321 0.00428 0.00103 1.91550 A30 1.90821 0.00073 0.00179 0.00087 0.00269 1.91090 A31 1.92678 -0.00410 -0.00119 0.00267 0.00144 1.92822 A32 1.94867 -0.00181 -0.00251 0.01165 0.00918 1.95785 A33 1.91307 0.00137 -0.00031 0.00151 0.00118 1.91425 A34 1.88805 0.00605 -0.00213 0.01211 0.01091 1.89895 A35 1.82233 0.00039 0.00026 -0.01061 -0.01164 1.81069 A36 1.94403 -0.00234 0.00250 -0.00971 -0.00726 1.93678 A37 2.04002 -0.00808 -0.00238 0.00645 0.00499 2.04500 A38 1.85292 0.00249 0.00261 -0.00619 -0.00378 1.84914 A39 1.91776 0.00140 -0.00077 0.00736 0.00631 1.92407 A40 1.90723 0.00549 0.00076 0.00744 0.00974 1.91696 A41 1.87040 -0.00311 0.00147 -0.02161 -0.02390 1.84649 A42 1.87720 0.00154 0.00223 -0.00483 -0.00149 1.87571 A43 2.01106 -0.00354 -0.00364 0.02237 0.02011 2.03117 A44 1.89600 -0.00050 0.00223 -0.01313 -0.01183 1.88417 A45 1.89768 0.00042 -0.00275 0.00822 0.00620 1.90388 A46 2.04248 0.00022 -0.00257 0.01797 0.01710 2.05958 A47 1.97516 -0.00248 -0.00373 0.01902 0.01738 1.99254 A48 1.95485 0.00068 0.00165 0.00156 0.00239 1.95725 A49 1.76032 0.00022 0.00250 -0.03432 -0.03578 1.72454 A50 1.86644 -0.00082 -0.00173 -0.00073 -0.00224 1.86419 A51 1.84504 0.00240 0.00457 -0.00920 -0.00451 1.84053 A52 1.93735 -0.00163 -0.00045 -0.01204 -0.01118 1.92617 A53 1.92274 -0.00263 0.00135 -0.00700 -0.00459 1.91815 A54 1.94287 0.00137 -0.00084 0.01108 0.00905 1.95192 A55 1.77469 0.00449 0.00169 -0.02438 -0.02865 1.74604 A56 1.96151 -0.00201 -0.00125 0.01459 0.01521 1.97672 A57 1.91790 0.00056 -0.00023 0.01480 0.01668 1.93459 A58 2.05714 0.00171 0.00065 0.00027 0.00092 2.05806 A59 2.15767 -0.00123 -0.00002 -0.00211 -0.00214 2.15553 A60 2.06821 -0.00047 -0.00059 0.00160 0.00099 2.06919 A61 2.03786 -0.00007 0.00004 -0.00082 -0.00078 2.03708 A62 2.09334 0.00053 0.00028 -0.00091 -0.00063 2.09271 A63 2.15194 -0.00045 -0.00031 0.00176 0.00145 2.15339 A64 2.10829 -0.00016 0.00014 -0.00115 -0.00102 2.10727 A65 2.03916 0.00165 -0.00053 0.00224 0.00171 2.04087 A66 2.13573 -0.00148 0.00037 -0.00113 -0.00076 2.13497 A67 2.03577 0.00033 0.00015 -0.00040 -0.00026 2.03551 A68 2.14680 0.00034 -0.00030 0.00177 0.00147 2.14828 A69 2.09944 -0.00065 0.00019 -0.00135 -0.00117 2.09827 D1 -0.96096 -0.00433 -0.01110 0.04456 0.03350 -0.92746 D2 0.84340 0.00164 -0.00819 0.03912 0.03091 0.87431 D3 3.08016 0.00041 -0.00985 0.04710 0.03724 3.11740 D4 2.61191 0.00826 0.01846 -0.07408 -0.05563 2.55628 D5 0.72126 0.00167 0.01793 -0.07887 -0.06093 0.66033 D6 -1.54274 0.00244 0.01819 -0.08176 -0.06356 -1.60630 D7 1.44757 -0.00404 -0.01754 0.08401 0.06648 1.51404 D8 -3.06296 0.00481 -0.01233 0.06809 0.05575 -3.00721 D9 -0.74519 0.00106 -0.01444 0.07436 0.05991 -0.68527 D10 -3.02564 -0.00170 0.00258 -0.03054 -0.02796 -3.05361 D11 1.36751 -0.00210 0.00197 -0.02754 -0.02559 1.34191 D12 -0.85614 -0.00534 0.00085 -0.02996 -0.02910 -0.88523 D13 -0.85197 -0.00157 -0.00092 0.00035 -0.00056 -0.85254 D14 0.98933 -0.00052 -0.00219 0.00915 0.00696 0.99629 D15 -3.04178 0.00202 -0.00145 0.01151 0.01007 -3.03171 D16 -2.06118 0.00413 -0.03542 0.19677 0.16134 -1.89983 D17 2.40044 0.00302 -0.03419 0.19044 0.15626 2.55670 D18 0.16433 0.00379 -0.03364 0.18815 0.15452 0.31885 D19 -2.65515 -0.00415 0.00155 -0.04255 -0.04096 -2.69611 D20 1.54689 -0.00184 0.00157 -0.03566 -0.03411 1.51278 D21 -0.55135 0.00106 0.00283 -0.04068 -0.03787 -0.58922 D22 0.49606 -0.00070 0.01671 -0.12745 -0.10947 0.38659 D23 2.53174 -0.00219 0.01533 -0.14535 -0.13128 2.40046 D24 -1.66780 -0.00034 0.01978 -0.14275 -0.12297 -1.79077 D25 -1.87661 0.00158 0.01914 -0.13016 -0.11363 -1.99025 D26 2.45457 -0.00145 0.01659 -0.09027 -0.07100 2.38357 D27 0.32244 -0.00127 0.01653 -0.11176 -0.09531 0.22713 D28 -2.69834 0.00522 -0.00356 0.03943 0.03634 -2.66200 D29 -0.51399 -0.00082 -0.00736 0.04750 0.04135 -0.47263 D30 1.55482 -0.00011 -0.00684 0.04512 0.03850 1.59332 D31 2.29847 -0.00177 0.01423 -0.14011 -0.12556 2.17292 D32 0.10825 0.00115 0.01729 -0.15830 -0.14076 -0.03251 D33 -1.92954 0.00147 0.01861 -0.15441 -0.13522 -2.06477 D34 0.07511 0.00053 -0.00207 0.01854 0.01646 0.09157 D35 -3.05578 -0.00030 -0.00456 0.01554 0.01097 -3.04481 D36 3.01929 0.00031 0.00647 -0.02690 -0.02041 2.99888 D37 -0.11160 -0.00053 0.00398 -0.02990 -0.02590 -0.13750 D38 -2.94238 0.00018 0.00298 0.01207 0.01481 -2.92757 D39 1.29182 0.00030 0.00565 0.01268 0.01852 1.31034 D40 -0.85404 0.00194 0.00622 0.00361 0.00988 -0.84416 D41 0.08813 0.00096 0.00840 -0.00337 0.00479 0.09292 D42 -1.96085 0.00108 0.01108 -0.00276 0.00850 -1.95235 D43 2.17647 0.00272 0.01164 -0.01183 -0.00014 2.17634 D44 -0.14543 0.00020 0.00216 -0.01253 -0.01036 -0.15579 D45 2.97721 0.00077 0.00515 -0.02607 -0.02092 2.95629 D46 3.10576 -0.00077 -0.00315 0.00247 -0.00067 3.10509 D47 -0.05478 -0.00020 -0.00017 -0.01106 -0.01123 -0.06601 D48 -3.01188 -0.00036 -0.00457 0.02074 0.01618 -2.99570 D49 0.13261 -0.00028 -0.00805 0.03458 0.02654 0.15915 D50 0.01428 0.00032 0.00115 0.00410 0.00525 0.01952 D51 -3.12442 0.00041 -0.00233 0.01794 0.01561 -3.10881 D52 -3.10678 0.00046 0.00196 -0.00451 -0.00254 -3.10932 D53 0.05493 -0.00018 -0.00121 0.00983 0.00862 0.06354 D54 3.13573 -0.00044 -0.00092 -0.00530 -0.00621 3.12952 D55 -0.01695 0.00044 0.00167 -0.00220 -0.00053 -0.01749 D56 1.10038 0.00879 0.00417 0.09813 0.10369 1.20407 D57 -3.07638 0.00646 0.00415 0.09099 0.09384 -2.98254 D58 -0.94295 0.00417 -0.00024 0.10718 0.10681 -0.83614 D59 -3.10976 0.00388 0.00290 0.09209 0.09640 -3.01337 D60 -1.00333 0.00155 0.00288 0.08494 0.08654 -0.91679 D61 1.13010 -0.00075 -0.00151 0.10113 0.09951 1.22961 D62 -0.97700 0.00149 0.00000 0.10393 0.10534 -0.87165 D63 1.12943 -0.00084 -0.00002 0.09678 0.09549 1.22492 D64 -3.02033 -0.00313 -0.00441 0.11298 0.10846 -2.91186 D65 2.85587 -0.00307 -0.01010 0.09081 0.07980 2.93567 D66 0.70563 -0.00023 -0.00582 0.08203 0.07497 0.78060 D67 -1.21920 -0.00268 -0.01125 0.10589 0.09428 -1.12492 D68 -1.34281 0.00016 -0.01394 0.10213 0.08796 -1.25485 D69 2.79013 0.00299 -0.00966 0.09335 0.08314 2.87327 D70 0.86530 0.00055 -0.01509 0.11721 0.10245 0.96775 D71 0.76925 -0.00124 -0.01280 0.10449 0.09171 0.86096 D72 -1.38099 0.00159 -0.00852 0.09571 0.08688 -1.29410 D73 2.97737 -0.00086 -0.01395 0.11957 0.10619 3.08356 D74 -1.70653 -0.00010 -0.02224 0.22783 0.20574 -1.50079 D75 0.33826 -0.00142 -0.01997 0.20148 0.18118 0.51944 D76 2.38801 0.00090 -0.01984 0.21138 0.19085 2.57886 D77 2.45025 -0.00251 -0.02191 0.21972 0.19816 2.64841 D78 -1.78814 -0.00384 -0.01963 0.19337 0.17360 -1.61455 D79 0.26161 -0.00151 -0.01951 0.20327 0.18327 0.44488 D80 0.31773 0.00028 -0.02028 0.21495 0.19457 0.51230 D81 2.36252 -0.00105 -0.01800 0.18860 0.17001 2.53253 D82 -1.87092 0.00128 -0.01788 0.19851 0.17969 -1.69123 D83 -0.75371 -0.00045 0.01972 -0.20807 -0.18852 -0.94223 D84 -2.80907 0.00020 0.01875 -0.17848 -0.15945 -2.96851 D85 1.39310 -0.00011 0.01940 -0.18885 -0.16879 1.22431 D86 1.44239 -0.00139 0.01623 -0.19869 -0.18237 1.26002 D87 -0.61296 -0.00074 0.01526 -0.16910 -0.15330 -0.76626 D88 -2.69398 -0.00106 0.01591 -0.17947 -0.16265 -2.85662 D89 -2.89943 -0.00144 0.01683 -0.21529 -0.19912 -3.09855 D90 1.32840 -0.00079 0.01586 -0.18571 -0.17005 1.15835 D91 -0.75261 -0.00110 0.01651 -0.19607 -0.17940 -0.93201 D92 3.10654 0.00054 0.00195 -0.00144 0.00052 3.10705 D93 0.01693 0.00014 0.00113 -0.00168 -0.00054 0.01639 D94 -0.02363 -0.00036 -0.00071 -0.00463 -0.00534 -0.02896 D95 -3.11323 -0.00075 -0.00153 -0.00487 -0.00640 -3.11963 D96 0.02369 -0.00007 -0.00073 0.00351 0.00279 0.02648 D97 3.11480 0.00034 0.00005 0.00384 0.00390 3.11869 D98 -3.12096 -0.00016 0.00296 -0.01111 -0.00814 -3.12910 D99 -0.02986 0.00026 0.00374 -0.01078 -0.00703 -0.03689 Item Value Threshold Converged? Maximum Force 0.012069 0.002500 NO RMS Force 0.002773 0.001667 NO Maximum Displacement 0.735234 0.010000 NO RMS Displacement 0.133711 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.916260 0.000000 3 O 1.632155 1.633795 0.000000 4 O 1.592959 3.098810 2.420762 0.000000 5 O 1.606889 3.303037 2.600126 2.458733 0.000000 6 O 4.080493 1.591914 2.481393 4.470388 4.628389 7 O 3.451690 1.601918 2.519773 2.864335 4.108894 8 O 7.055471 7.221906 7.678265 5.767210 6.634146 9 O 6.272583 6.477435 6.745487 4.702246 6.530871 10 O 4.114322 3.687757 4.270373 2.850867 4.105497 11 O 1.471611 4.139417 2.576287 2.673400 2.616580 12 O 3.435794 1.476151 2.634072 3.669117 3.082268 13 O 7.951214 7.117107 8.088947 6.826469 7.407752 14 N 8.675971 6.993830 8.322755 8.296158 7.728537 15 N 5.880267 4.930365 5.917103 4.951647 5.303296 16 N 8.029503 6.694913 7.905745 7.270647 7.247941 17 C 2.740415 4.172286 3.767490 1.434704 2.964778 18 C 5.420612 4.894294 5.626451 4.183622 5.158640 19 C 3.875612 4.359567 4.432719 2.347536 4.142106 20 C 5.693811 5.906664 6.300627 4.405108 5.346495 21 C 5.268832 5.829535 5.958550 3.781029 5.333971 22 C 7.292884 6.244834 7.314109 6.342709 6.647290 23 C 7.601695 6.074918 7.346678 7.084537 6.727724 24 C 5.302871 4.064695 5.162152 4.710147 4.584905 25 C 6.269570 4.743393 5.975599 5.897487 5.399724 26 H 2.179126 3.816564 3.020553 3.350156 0.975897 27 H 4.209774 2.181930 2.596396 4.575346 5.055434 28 H 3.687557 2.172032 3.113466 2.803094 4.085456 29 H 7.502045 7.313215 7.963449 6.262549 7.007121 30 H 6.709766 7.182470 7.291733 5.134475 7.068827 31 H 9.588743 7.903298 9.252789 9.120735 8.659002 32 H 8.684942 6.876002 8.222218 8.476550 7.714834 33 H 3.221162 5.101465 4.455500 2.078329 3.599207 34 H 2.896983 4.326129 4.013679 2.075012 2.498591 35 H 6.198263 5.412228 6.251027 4.867927 6.111703 36 H 4.039784 4.379767 4.395659 2.460883 4.680646 37 H 5.198499 5.727379 5.978776 4.116387 4.616190 38 H 5.461083 6.508209 6.399741 4.055839 5.510154 39 H 4.238579 3.113949 4.098976 3.754103 3.586197 40 H 6.184743 4.509069 5.751850 6.082146 5.258820 6 7 8 9 10 6 O 0.000000 7 O 2.535309 0.000000 8 O 8.682659 6.441871 0.000000 9 O 7.771857 5.254496 2.839291 0.000000 10 O 5.113641 2.836719 3.620866 3.059823 0.000000 11 O 4.996467 4.677177 8.187800 7.246416 5.450319 12 O 2.585065 2.617351 6.831254 6.691636 3.655210 13 O 8.343762 6.411323 2.681232 4.424841 4.073721 14 N 7.746644 7.153392 6.716816 8.255860 6.188967 15 N 6.223420 4.464281 3.240657 4.276094 2.369955 16 N 7.734832 6.411751 4.590136 6.228108 4.734176 17 C 5.668758 3.754080 4.547970 3.761182 2.431748 18 C 6.269219 4.074986 2.509705 2.816945 1.423261 19 C 5.795344 3.451748 3.650203 2.430198 1.450994 20 C 7.396426 5.167904 1.382299 2.415836 2.335278 21 C 7.273283 4.878269 2.452422 1.412218 2.391396 22 C 7.436206 5.742486 3.317131 4.881167 3.666685 23 C 7.008922 6.082804 5.464350 6.915758 4.863896 24 C 5.299596 4.008781 4.452818 5.286762 2.688846 25 C 5.735337 4.944278 5.457780 6.557377 4.032901 26 H 4.938852 4.858090 7.476635 7.494646 5.046271 27 H 0.976212 2.736984 9.120495 7.921688 5.502712 28 H 3.347835 0.978791 5.496665 4.481912 1.919475 29 H 8.710875 6.552210 0.989361 3.401283 3.814546 30 H 8.458934 5.943922 3.402640 0.965741 3.906509 31 H 8.642781 7.950204 6.984977 8.646549 6.850429 32 H 7.483276 7.229220 7.514478 8.920812 6.612246 33 H 6.529804 4.648149 4.896930 3.918180 3.381171 34 H 5.893354 4.214258 4.376628 4.302487 2.644758 35 H 6.637746 4.349503 2.744727 2.565202 2.086292 36 H 5.637742 3.206938 4.433933 2.485106 2.063598 37 H 7.286448 5.272337 2.073844 3.332174 2.574466 38 H 7.986024 5.671088 2.824277 2.084370 3.312743 39 H 4.475412 3.215912 4.793928 5.215681 2.276043 40 H 5.328991 5.036810 6.434340 7.399998 4.651501 11 12 13 14 15 11 O 0.000000 12 O 4.775505 0.000000 13 O 9.315279 6.480942 0.000000 14 N 10.103147 5.775827 4.580670 0.000000 15 N 7.303388 4.218360 2.280415 4.061164 0.000000 16 N 9.473486 5.719324 2.292525 2.288759 2.391283 17 C 3.690694 4.387480 5.999227 8.057765 4.398335 18 C 6.754306 4.582291 2.681660 5.537981 1.491010 19 C 4.962351 4.598991 4.937386 7.543561 3.599379 20 C 6.859989 5.596938 3.083595 6.485037 2.590195 21 C 6.259771 5.895147 4.359967 7.786082 3.742572 22 C 8.709591 5.460521 1.239769 3.547579 1.419582 23 C 9.046987 4.935833 3.477270 1.360880 2.700587 24 C 6.758918 3.085136 3.526951 3.622524 1.366204 25 C 7.707911 3.532688 4.027224 2.417618 2.368264 26 H 2.769280 3.499689 8.191043 8.116590 6.070703 27 H 4.923136 3.431722 8.933657 8.637170 6.869465 28 H 5.026577 2.686917 5.450895 6.531743 3.541331 29 H 8.729798 6.811769 1.742606 5.970929 2.834696 30 H 7.533209 7.487525 5.248125 9.197821 5.214674 31 H 11.025857 6.733493 4.648248 1.013340 4.611787 32 H 10.081895 5.604925 5.491069 1.010333 4.677717 33 H 3.771545 5.416344 6.712063 9.064462 5.328689 34 H 3.919258 4.182084 5.754680 7.498544 4.083087 35 H 7.511518 5.252245 2.515935 5.817423 2.081110 36 H 5.000153 4.940057 5.599779 8.231980 4.344166 37 H 6.329862 5.273739 3.682313 6.428390 2.787773 38 H 6.258104 6.582053 5.146515 8.598533 4.624657 39 H 5.698917 2.187720 4.372318 4.547599 2.093915 40 H 7.575744 3.159449 5.114339 2.717151 3.353699 16 17 18 19 20 16 N 0.000000 17 C 6.752573 0.000000 18 C 3.719012 3.455496 0.000000 19 C 5.972512 1.520243 2.339787 0.000000 20 C 4.554787 3.244555 1.543913 2.363150 0.000000 21 C 5.900565 2.606129 2.339738 1.546509 1.537438 22 C 1.361880 5.688578 2.474726 4.786492 3.256214 23 C 1.327455 6.773103 4.180354 6.202380 5.150149 24 C 2.773152 4.475406 2.503135 4.026354 3.600287 25 C 2.429741 5.757794 3.745098 5.383324 4.798326 26 H 7.859229 3.894440 6.054307 5.114421 6.227608 27 H 8.498934 5.871690 6.737731 6.002075 7.815559 28 H 5.580113 3.323631 3.100700 2.766584 4.250494 29 H 3.768504 5.162141 2.478930 4.181063 1.926154 30 H 7.142458 4.164719 3.756476 3.025629 3.148541 31 H 2.449929 8.802668 6.046250 8.185131 6.936732 32 H 3.217335 8.384752 6.146770 7.988661 7.153121 33 H 7.667934 1.095095 4.265925 2.162243 3.744983 34 H 6.310944 1.095046 3.433922 2.183345 3.116932 35 H 3.862175 4.226681 1.098884 2.869877 2.182920 36 H 6.676372 2.129917 3.043857 1.095017 3.263847 37 H 4.740618 2.897806 2.146702 2.565206 1.110421 38 H 6.728662 2.727493 3.324748 2.220125 2.182115 39 H 3.856079 3.719321 2.675731 3.512897 3.693732 40 H 3.416294 6.148813 4.622085 5.971155 5.671234 21 22 23 24 25 21 C 0.000000 22 C 4.579871 0.000000 23 C 6.428056 2.325406 0.000000 24 C 4.589122 2.423430 2.374550 0.000000 25 C 5.904455 2.789795 1.431803 1.358360 0.000000 26 H 6.273863 7.371807 7.227297 5.236586 5.880037 27 H 7.507742 8.106532 7.852885 6.059622 6.600104 28 H 4.088204 4.822504 5.374034 3.250755 4.318737 29 H 3.184419 2.542110 4.771023 4.134438 4.977496 30 H 1.955524 5.787401 7.857989 6.215090 7.497742 31 H 8.282975 3.809540 2.041306 4.411915 3.324053 32 H 8.390577 4.388749 2.076750 3.972264 2.635286 33 H 2.820130 6.541304 7.768838 5.516019 6.801887 34 H 2.977103 5.344260 6.258323 4.045001 5.237345 35 H 2.679374 2.613392 4.510271 3.194294 4.294901 36 H 2.167518 5.498340 6.906362 4.742242 6.077194 37 H 2.122875 3.599392 5.132524 3.472970 4.625680 38 H 1.095257 5.422070 7.253686 5.415114 6.712947 39 H 4.391060 3.385428 3.388122 1.084385 2.143899 40 H 6.677544 3.876900 2.220726 2.124576 1.087188 26 27 28 29 30 26 H 0.000000 27 H 5.382043 0.000000 28 H 4.925778 3.677083 0.000000 29 H 7.830274 9.211614 5.578205 0.000000 30 H 8.021033 8.531945 5.247998 4.074468 0.000000 31 H 9.074632 9.512296 7.288149 6.151482 9.573672 32 H 8.005920 8.408894 6.720803 6.825335 9.871850 33 H 4.427684 6.627097 4.291251 5.652905 4.069872 34 H 3.372434 6.247021 3.715553 4.939151 4.784409 35 H 7.026073 7.037672 3.398307 2.559675 3.520968 36 H 5.643382 5.679244 2.702291 4.938167 2.933210 37 H 5.429363 7.759739 4.419496 2.602346 3.963801 38 H 6.398139 8.183908 4.957879 3.732196 2.150877 39 H 4.271585 5.208436 2.557469 4.683384 6.095526 40 H 5.589218 6.258325 4.593992 6.014834 8.329305 31 32 33 34 35 31 H 0.000000 32 H 1.745605 0.000000 33 H 9.782495 9.421544 0.000000 34 H 8.263062 7.809131 1.790527 0.000000 35 H 6.201498 6.484763 4.955174 4.392475 0.000000 36 H 8.863976 8.649406 2.538545 3.054273 3.255635 37 H 6.970433 7.016287 3.413675 2.426910 3.069558 38 H 9.098744 9.201172 2.536064 3.046139 3.739075 39 H 5.402817 4.743122 4.798088 3.327508 3.485313 40 H 3.720908 2.511044 7.210821 5.598388 5.216041 36 37 38 39 40 36 H 0.000000 37 H 3.628430 0.000000 38 H 2.792006 2.414293 0.000000 39 H 4.187529 3.433855 5.158300 0.000000 40 H 6.621474 5.385897 7.450933 2.485787 0.000000 Framework group C1[X(C9H15N3O11P2)] Deg. of freedom 114 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.454476 0.323255 -0.886929 2 15 0 -2.282387 -1.684395 0.873789 3 8 0 -3.539283 -0.857916 0.236269 4 8 0 -2.397216 1.244606 -0.131394 5 8 0 -2.544544 -0.240538 -2.085367 6 8 0 -3.056795 -2.746003 1.772381 7 8 0 -1.670498 -0.627792 1.910766 8 8 0 3.111433 2.888729 -0.592216 9 8 0 1.302134 3.680204 1.447779 10 8 0 0.333996 0.901064 0.610158 11 8 0 -4.785031 0.829510 -1.259712 12 8 0 -1.340828 -2.269019 -0.101252 13 8 0 4.393730 0.720189 0.325474 14 7 0 4.211343 -3.736215 -0.718429 15 7 0 2.336333 -0.203830 -0.011569 16 7 0 4.328417 -1.517027 -0.170781 17 6 0 -1.363638 2.081412 -0.669769 18 6 0 1.739558 1.075062 0.469477 19 6 0 -0.320600 2.183625 0.431485 20 6 0 1.866197 2.304248 -0.456122 21 6 0 0.815661 3.208780 0.208641 22 6 0 3.751264 -0.302800 0.046624 23 6 0 3.570435 -2.555545 -0.501057 24 6 0 1.571325 -1.282509 -0.354682 25 6 0 2.146010 -2.482874 -0.626717 26 1 0 -3.057677 -0.746361 -2.743555 27 1 0 -3.745893 -2.358461 2.345048 28 1 0 -0.809554 -0.269597 1.613269 29 1 0 3.786951 2.208127 -0.348718 30 1 0 1.095630 4.619715 1.533388 31 1 0 5.207770 -3.774028 -0.537983 32 1 0 3.701532 -4.597990 -0.853371 33 1 0 -1.772226 3.070189 -0.903461 34 1 0 -0.960610 1.624505 -1.579675 35 1 0 2.209545 1.280866 1.441229 36 1 0 -0.838917 2.421229 1.366340 37 1 0 1.430349 2.014953 -1.435602 38 1 0 0.531969 4.030938 -0.457065 39 1 0 0.499545 -1.127041 -0.409525 40 1 0 1.527819 -3.341130 -0.878145 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2642607 0.1416805 0.1061675 413 basis functions, 808 primitive gaussians, 413 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2961.2113027927 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -2026.56217977 A.U. after 12 cycles Convg = 0.9912D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008931964 RMS 0.002248912 Step number 21 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.55D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00352 0.00734 0.00939 0.01270 0.01599 Eigenvalues --- 0.01801 0.01849 0.02362 0.02489 0.02597 Eigenvalues --- 0.02611 0.02652 0.02878 0.02916 0.03224 Eigenvalues --- 0.03243 0.03444 0.03624 0.04008 0.04227 Eigenvalues --- 0.04747 0.05123 0.05184 0.05461 0.05523 Eigenvalues --- 0.05549 0.05590 0.05663 0.05753 0.05769 Eigenvalues --- 0.06058 0.06775 0.07190 0.07446 0.07919 Eigenvalues --- 0.09133 0.10246 0.11256 0.11568 0.13447 Eigenvalues --- 0.13648 0.14104 0.14734 0.14986 0.15131 Eigenvalues --- 0.15294 0.15955 0.15993 0.16001 0.16008 Eigenvalues --- 0.16020 0.16054 0.16131 0.16332 0.16501 Eigenvalues --- 0.17633 0.18050 0.19552 0.19699 0.20933 Eigenvalues --- 0.21125 0.21523 0.22160 0.22613 0.22744 Eigenvalues --- 0.24726 0.24769 0.24992 0.25513 0.26133 Eigenvalues --- 0.26405 0.26817 0.28002 0.28917 0.31010 Eigenvalues --- 0.33680 0.33993 0.34219 0.34286 0.34336 Eigenvalues --- 0.34663 0.35979 0.39042 0.41304 0.42176 Eigenvalues --- 0.43975 0.45058 0.48284 0.49529 0.50707 Eigenvalues --- 0.51118 0.51313 0.51951 0.53360 0.55532 Eigenvalues --- 0.56878 0.61067 0.61110 0.62582 0.66565 Eigenvalues --- 0.67617 0.73780 0.77103 0.77339 0.89189 Eigenvalues --- 0.92485 0.93541 0.95025 0.98345 0.98643 Eigenvalues --- 0.99949 1.00116 1.11342 1.660361000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.532 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.64686 0.35314 Cosine: 0.532 > 0.500 Length: 1.896 GDIIS step was calculated using 2 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.12398298 RMS(Int)= 0.00362823 Iteration 2 RMS(Cart)= 0.00831073 RMS(Int)= 0.00021625 Iteration 3 RMS(Cart)= 0.00001823 RMS(Int)= 0.00021604 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021604 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.08433 0.00331 -0.00010 0.00361 0.00351 3.08783 R2 3.01026 0.00229 -0.00043 0.00457 0.00414 3.01440 R3 3.03658 0.00337 0.00155 0.00079 0.00234 3.03892 R4 2.78094 -0.00180 -0.00008 -0.00009 -0.00018 2.78076 R5 3.08742 0.00785 -0.00004 0.00691 0.00688 3.09430 R6 3.00828 0.00364 0.00171 0.00090 0.00262 3.01090 R7 3.02719 -0.00091 0.00138 -0.00186 -0.00048 3.02671 R8 2.78952 -0.00190 -0.00075 0.00088 0.00012 2.78964 R9 2.71120 0.00267 0.00113 0.00243 0.00356 2.71476 R10 1.84418 -0.00413 -0.00105 0.00048 -0.00057 1.84360 R11 1.84477 -0.00398 -0.00095 0.00025 -0.00070 1.84408 R12 1.84965 0.00496 -0.00227 0.01217 0.00990 1.85955 R13 2.61217 0.00040 0.00191 -0.00506 -0.00315 2.60902 R14 1.86962 -0.00238 -0.00091 0.00034 -0.00057 1.86905 R15 2.66871 0.00259 -0.00002 0.00278 0.00276 2.67147 R16 1.82499 0.00059 0.00025 0.00048 0.00072 1.82571 R17 2.68957 0.00592 -0.00299 0.00875 0.00617 2.69575 R18 2.74198 0.00573 -0.00523 0.01100 0.00614 2.74812 R19 2.34282 -0.00063 -0.00092 0.00345 0.00253 2.34535 R20 2.57169 -0.00392 -0.00122 0.00057 -0.00065 2.57104 R21 1.91493 -0.00333 -0.00102 0.00049 -0.00054 1.91440 R22 1.90925 -0.00285 -0.00091 0.00070 -0.00022 1.90904 R23 2.81760 -0.00690 -0.00213 -0.00972 -0.01186 2.80574 R24 2.68262 0.00350 0.00157 -0.00036 0.00121 2.68383 R25 2.58175 -0.00171 -0.00050 -0.00087 -0.00136 2.58039 R26 2.57358 -0.00498 -0.00148 -0.00073 -0.00221 2.57137 R27 2.50853 -0.00131 -0.00007 -0.00025 -0.00033 2.50819 R28 2.87284 0.00220 -0.00116 -0.00099 -0.00215 2.87069 R29 2.06943 0.00036 -0.00017 0.00103 0.00086 2.07029 R30 2.06934 -0.00114 0.00012 -0.00168 -0.00156 2.06778 R31 2.91757 -0.00130 0.00155 -0.00139 -0.00019 2.91738 R32 2.07659 -0.00259 0.00036 -0.00466 -0.00430 2.07229 R33 2.92248 -0.00089 0.00317 -0.00772 -0.00472 2.91776 R34 2.06928 -0.00031 0.00055 -0.00075 -0.00020 2.06908 R35 2.90534 0.00208 0.00364 0.01239 0.01582 2.92116 R36 2.09839 -0.00122 -0.00086 -0.00170 -0.00255 2.09584 R37 2.06974 0.00041 0.00034 0.00105 0.00139 2.07113 R38 2.70572 -0.00122 -0.00082 0.00318 0.00235 2.70807 R39 2.56693 0.00039 0.00047 0.00061 0.00109 2.56802 R40 2.04919 -0.00271 -0.00097 0.00155 0.00058 2.04977 R41 2.05449 -0.00301 -0.00121 0.00139 0.00018 2.05466 A1 1.69780 0.00893 0.00414 0.02709 0.03123 1.72904 A2 1.86372 0.00091 -0.00278 0.00604 0.00319 1.86691 A3 1.95660 -0.00425 0.00006 -0.01230 -0.01218 1.94442 A4 1.75263 0.00147 0.00009 -0.00021 -0.00024 1.75239 A5 2.11913 -0.00496 -0.00109 -0.01390 -0.01497 2.10416 A6 2.03059 -0.00005 -0.00014 -0.00034 -0.00054 2.03005 A7 1.75521 -0.00215 -0.00137 -0.00715 -0.00854 1.74667 A8 1.78523 0.00642 -0.00250 0.02402 0.02146 1.80669 A9 2.01895 -0.00216 0.00416 -0.01639 -0.01245 2.00650 A10 1.83410 -0.00242 0.00179 -0.01155 -0.00969 1.82441 A11 2.00317 -0.00101 -0.00075 -0.00519 -0.00601 1.99716 A12 2.03216 0.00144 -0.00153 0.01588 0.01432 2.04648 A13 2.20762 0.00822 0.00258 0.02025 0.02282 2.23044 A14 2.26206 -0.00421 -0.01486 0.01314 -0.00172 2.26035 A15 1.96830 -0.00079 -0.00012 -0.00448 -0.00461 1.96369 A16 1.99301 -0.00124 -0.00068 -0.00491 -0.00559 1.98743 A17 1.96125 0.00027 -0.00222 0.00412 0.00191 1.96316 A18 1.87546 -0.00192 -0.00288 -0.01508 -0.01796 1.85750 A19 1.90591 0.00063 -0.00244 0.00558 0.00314 1.90905 A20 1.90212 0.00027 0.00250 0.01323 0.01578 1.91789 A21 2.05672 0.00018 0.00112 -0.00269 -0.00152 2.05519 A22 2.12199 -0.00011 0.00066 -0.00056 0.00015 2.12214 A23 2.08074 -0.00013 0.00066 -0.00207 -0.00136 2.07938 A24 2.03254 -0.00043 0.00227 -0.02367 -0.02150 2.01104 A25 2.13427 0.00076 -0.00139 0.01953 0.01809 2.15237 A26 2.10990 -0.00028 -0.00052 0.00594 0.00539 2.11529 A27 2.08892 0.00173 0.00115 -0.00057 0.00059 2.08951 A28 1.83554 0.00489 0.00568 -0.00699 -0.00132 1.83422 A29 1.91550 -0.00294 -0.00036 -0.00698 -0.00734 1.90816 A30 1.91090 -0.00022 -0.00095 0.01043 0.00947 1.92037 A31 1.92822 -0.00124 -0.00051 0.00011 -0.00040 1.92782 A32 1.95785 -0.00102 -0.00324 0.00157 -0.00167 1.95618 A33 1.91425 0.00056 -0.00042 0.00147 0.00107 1.91532 A34 1.89895 0.00334 -0.00385 0.00572 0.00199 1.90095 A35 1.81069 -0.00047 0.00411 0.01178 0.01518 1.82586 A36 1.93678 -0.00169 0.00256 -0.01011 -0.00717 1.92960 A37 2.04500 -0.00413 -0.00176 -0.02049 -0.02183 2.02318 A38 1.84914 0.00272 0.00134 0.00797 0.00912 1.85826 A39 1.92407 0.00011 -0.00223 0.00439 0.00223 1.92630 A40 1.91696 0.00121 -0.00344 -0.01355 -0.01684 1.90012 A41 1.84649 -0.00186 0.00844 -0.00522 0.00272 1.84922 A42 1.87571 0.00098 0.00053 0.01102 0.01156 1.88727 A43 2.03117 -0.00081 -0.00710 0.00198 -0.00491 2.02626 A44 1.88417 -0.00052 0.00418 -0.00050 0.00369 1.88786 A45 1.90388 0.00117 -0.00219 0.00728 0.00501 1.90889 A46 2.05958 -0.00010 -0.00604 -0.01228 -0.01753 2.04205 A47 1.99254 -0.00167 -0.00614 -0.00395 -0.00989 1.98265 A48 1.95725 0.00073 -0.00085 -0.00533 -0.00648 1.95077 A49 1.72454 0.00101 0.01264 0.01124 0.02275 1.74729 A50 1.86419 -0.00118 0.00079 -0.00495 -0.00478 1.85942 A51 1.84053 0.00135 0.00159 0.02023 0.02236 1.86289 A52 1.92617 -0.00124 0.00395 -0.01444 -0.01119 1.91498 A53 1.91815 -0.00192 0.00162 0.00458 0.00661 1.92475 A54 1.95192 0.00067 -0.00320 -0.00698 -0.01054 1.94138 A55 1.74604 0.00299 0.01012 0.03085 0.04054 1.78658 A56 1.97672 -0.00121 -0.00537 -0.01231 -0.01743 1.95929 A57 1.93459 0.00083 -0.00589 0.00235 -0.00330 1.93128 A58 2.05806 0.00147 -0.00032 0.00008 -0.00025 2.05781 A59 2.15553 -0.00077 0.00076 0.00204 0.00279 2.15831 A60 2.06919 -0.00067 -0.00035 -0.00242 -0.00276 2.06643 A61 2.03708 0.00008 0.00028 -0.00111 -0.00085 2.03622 A62 2.09271 0.00043 0.00022 0.00071 0.00091 2.09361 A63 2.15339 -0.00050 -0.00051 0.00047 -0.00006 2.15332 A64 2.10727 -0.00064 0.00036 -0.00534 -0.00495 2.10232 A65 2.04087 0.00204 -0.00060 0.00709 0.00648 2.04735 A66 2.13497 -0.00139 0.00027 -0.00177 -0.00151 2.13347 A67 2.03551 0.00038 0.00009 0.00117 0.00125 2.03676 A68 2.14828 -0.00014 -0.00052 -0.00082 -0.00137 2.14691 A69 2.09827 -0.00023 0.00041 0.00026 0.00064 2.09891 D1 -0.92746 -0.00295 -0.01183 -0.00322 -0.01513 -0.94259 D2 0.87431 0.00183 -0.01092 0.00699 -0.00386 0.87045 D3 3.11740 -0.00055 -0.01315 0.00241 -0.01072 3.10668 D4 2.55628 0.00185 0.01965 -0.00962 0.01012 2.56640 D5 0.66033 -0.00150 0.02152 -0.02226 -0.00075 0.65957 D6 -1.60630 0.00089 0.02245 -0.01117 0.01120 -1.59510 D7 1.51404 -0.00463 -0.02348 0.02513 0.00164 1.51569 D8 -3.00721 0.00568 -0.01969 0.05561 0.03594 -2.97127 D9 -0.68527 0.00032 -0.02116 0.03678 0.01562 -0.66965 D10 -3.05361 -0.00006 0.00988 -0.01612 -0.00636 -3.05997 D11 1.34191 0.00140 0.00904 -0.00826 0.00077 1.34268 D12 -0.88523 -0.00403 0.01028 -0.03668 -0.02629 -0.91152 D13 -0.85254 -0.00347 0.00020 -0.01264 -0.01242 -0.86496 D14 0.99629 0.00203 -0.00246 0.00757 0.00510 1.00140 D15 -3.03171 0.00123 -0.00356 0.01533 0.01176 -3.01996 D16 -1.89983 0.00067 -0.05698 0.11596 0.05881 -1.84102 D17 2.55670 0.00155 -0.05518 0.11902 0.06385 2.62055 D18 0.31885 0.00388 -0.05457 0.12404 0.06964 0.38850 D19 -2.69611 -0.00138 0.01446 0.00671 0.02118 -2.67493 D20 1.51278 -0.00117 0.01204 0.01404 0.02607 1.53885 D21 -0.58922 0.00011 0.01337 0.01005 0.02344 -0.56579 D22 0.38659 -0.00185 0.03866 -0.05385 -0.01489 0.37169 D23 2.40046 -0.00188 0.04636 -0.05096 -0.00501 2.39545 D24 -1.79077 -0.00076 0.04343 -0.03123 0.01231 -1.77847 D25 -1.99025 0.00076 0.04013 -0.05174 -0.01204 -2.00229 D26 2.38357 -0.00114 0.02507 -0.08323 -0.05780 2.32577 D27 0.22713 -0.00130 0.03366 -0.08467 -0.05093 0.17620 D28 -2.66200 0.00340 -0.01283 0.03271 0.02009 -2.64191 D29 -0.47263 0.00003 -0.01460 0.01845 0.00422 -0.46841 D30 1.59332 -0.00093 -0.01360 0.02540 0.01194 1.60526 D31 2.17292 -0.00011 0.04434 0.00982 0.05407 2.22699 D32 -0.03251 0.00136 0.04971 0.01917 0.06853 0.03602 D33 -2.06477 0.00047 0.04775 0.00817 0.05581 -2.00895 D34 0.09157 0.00048 -0.00581 0.01550 0.00970 0.10126 D35 -3.04481 -0.00020 -0.00387 0.00106 -0.00281 -3.04763 D36 2.99888 0.00015 0.00721 -0.01060 -0.00339 2.99549 D37 -0.13750 -0.00052 0.00915 -0.02505 -0.01591 -0.15341 D38 -2.92757 -0.00038 -0.00523 -0.00037 -0.00593 -2.93350 D39 1.31034 0.00039 -0.00654 -0.00670 -0.01294 1.29740 D40 -0.84416 0.00086 -0.00349 -0.00492 -0.00829 -0.85244 D41 0.09292 0.00015 -0.00169 0.01655 0.01447 0.10739 D42 -1.95235 0.00091 -0.00300 0.01022 0.00746 -1.94489 D43 2.17634 0.00139 0.00005 0.01201 0.01211 2.18845 D44 -0.15579 -0.00050 0.00366 0.01844 0.02194 -0.13386 D45 2.95629 0.00090 0.00739 0.00758 0.01476 2.97105 D46 3.10509 -0.00110 0.00024 0.00072 0.00101 3.10610 D47 -0.06601 0.00031 0.00397 -0.01014 -0.00617 -0.07218 D48 -2.99570 -0.00051 -0.00571 -0.01389 -0.01983 -3.01553 D49 0.15915 -0.00087 -0.00937 -0.01261 -0.02219 0.13696 D50 0.01952 0.00003 -0.00185 0.00183 0.00002 0.01954 D51 -3.10881 -0.00033 -0.00551 0.00311 -0.00234 -3.11115 D52 -3.10932 0.00097 0.00090 -0.00364 -0.00284 -3.11216 D53 0.06354 -0.00056 -0.00304 0.00791 0.00484 0.06838 D54 3.12952 -0.00020 0.00219 -0.01314 -0.01094 3.11858 D55 -0.01749 0.00051 0.00019 0.00186 0.00205 -0.01544 D56 1.20407 0.00248 -0.03662 0.05775 0.02120 1.22527 D57 -2.98254 0.00040 -0.03314 0.04165 0.00846 -2.97408 D58 -0.83614 0.00095 -0.03772 0.05227 0.01455 -0.82159 D59 -3.01337 0.00117 -0.03404 0.04556 0.01158 -3.00178 D60 -0.91679 -0.00091 -0.03056 0.02946 -0.00116 -0.91796 D61 1.22961 -0.00036 -0.03514 0.04007 0.00493 1.23454 D62 -0.87165 0.00028 -0.03720 0.04864 0.01150 -0.86016 D63 1.22492 -0.00180 -0.03372 0.03254 -0.00125 1.22367 D64 -2.91186 -0.00125 -0.03830 0.04316 0.00484 -2.90702 D65 2.93567 -0.00345 -0.02818 -0.06011 -0.08810 2.84757 D66 0.78060 -0.00206 -0.02648 -0.05687 -0.08290 0.69770 D67 -1.12492 -0.00358 -0.03329 -0.08157 -0.11438 -1.23929 D68 -1.25485 -0.00196 -0.03106 -0.05608 -0.08727 -1.34212 D69 2.87327 -0.00057 -0.02936 -0.05285 -0.08208 2.79119 D70 0.96775 -0.00209 -0.03618 -0.07754 -0.11355 0.85420 D71 0.86096 -0.00127 -0.03239 -0.05695 -0.08931 0.77166 D72 -1.29410 0.00012 -0.03068 -0.05371 -0.08411 -1.37821 D73 3.08356 -0.00140 -0.03750 -0.07840 -0.11558 2.96798 D74 -1.50079 -0.00128 -0.07265 -0.06478 -0.13708 -1.63788 D75 0.51944 -0.00243 -0.06398 -0.04968 -0.11356 0.40588 D76 2.57886 -0.00024 -0.06740 -0.03429 -0.10165 2.47721 D77 2.64841 -0.00090 -0.06998 -0.04458 -0.11438 2.53403 D78 -1.61455 -0.00205 -0.06130 -0.02948 -0.09086 -1.70540 D79 0.44488 0.00014 -0.06472 -0.01409 -0.07895 0.36593 D80 0.51230 -0.00056 -0.06871 -0.05122 -0.11977 0.39254 D81 2.53253 -0.00170 -0.06004 -0.03612 -0.09624 2.43629 D82 -1.69123 0.00049 -0.06345 -0.02073 -0.08433 -1.77556 D83 -0.94223 0.00036 0.06657 0.06605 0.13277 -0.80946 D84 -2.96851 0.00101 0.05631 0.06551 0.12230 -2.84621 D85 1.22431 0.00044 0.05961 0.06202 0.12167 1.34598 D86 1.26002 0.00006 0.06440 0.05661 0.12147 1.38148 D87 -0.76626 0.00071 0.05414 0.05607 0.11100 -0.65526 D88 -2.85662 0.00014 0.05744 0.05258 0.11037 -2.74626 D89 -3.09855 -0.00049 0.07032 0.06068 0.13114 -2.96742 D90 1.15835 0.00016 0.06005 0.06013 0.12067 1.27903 D91 -0.93201 -0.00041 0.06335 0.05664 0.12004 -0.81197 D92 3.10705 0.00048 -0.00018 0.00539 0.00523 3.11228 D93 0.01639 0.00010 0.00019 -0.00855 -0.00838 0.00801 D94 -0.02896 -0.00024 0.00188 -0.01006 -0.00816 -0.03712 D95 -3.11963 -0.00062 0.00226 -0.02400 -0.02176 -3.14139 D96 0.02648 -0.00010 -0.00098 0.00780 0.00677 0.03325 D97 3.11869 0.00027 -0.00138 0.02128 0.01991 3.13861 D98 -3.12910 0.00031 0.00287 0.00652 0.00930 -3.11980 D99 -0.03689 0.00068 0.00248 0.02000 0.02245 -0.01444 Item Value Threshold Converged? Maximum Force 0.008932 0.002500 NO RMS Force 0.002249 0.001667 NO Maximum Displacement 0.534472 0.010000 NO RMS Displacement 0.125929 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.937784 0.000000 3 O 1.634010 1.637433 0.000000 4 O 1.595150 3.178891 2.456818 0.000000 5 O 1.608126 3.335672 2.605692 2.461116 0.000000 6 O 4.083876 1.593298 2.476436 4.533433 4.653617 7 O 3.501710 1.601665 2.544087 2.982985 4.155244 8 O 7.163320 7.385242 7.791410 5.844002 6.783423 9 O 6.238087 6.607032 6.773577 4.662972 6.511786 10 O 4.094413 3.810337 4.313221 2.847916 4.054470 11 O 1.471517 4.143939 2.567210 2.663971 2.617131 12 O 3.461355 1.476216 2.626932 3.765200 3.125245 13 O 7.955514 7.221466 8.129538 6.828637 7.419198 14 N 8.696505 7.200032 8.444395 8.333539 7.689132 15 N 5.883807 5.084558 5.986603 4.969044 5.278289 16 N 8.041841 6.854848 7.988463 7.292537 7.232372 17 C 2.742999 4.275157 3.806246 1.436588 2.965923 18 C 5.430671 5.018386 5.681164 4.204162 5.154263 19 C 3.872363 4.469144 4.474375 2.346903 4.128219 20 C 5.789079 6.090606 6.423853 4.491036 5.447746 21 C 5.262754 5.944289 5.997682 3.775745 5.320356 22 C 7.301562 6.384933 7.379503 6.357556 6.641445 23 C 7.618416 6.273062 7.456277 7.117436 6.692437 24 C 5.308626 4.282933 5.269227 4.740645 4.524533 25 C 6.285280 4.982106 6.105044 5.936745 5.339356 26 H 2.176968 3.842516 3.023869 3.348507 0.975593 27 H 4.201182 2.179282 2.589065 4.616484 5.068222 28 H 3.709508 2.176914 3.115582 2.888849 4.108359 29 H 7.579111 7.439359 8.042023 6.307441 7.135136 30 H 6.658766 7.309720 7.312760 5.085670 7.022560 31 H 9.605230 8.085923 9.359626 9.151731 8.626216 32 H 8.706281 7.096146 8.356753 8.519976 7.660025 33 H 3.228145 5.191032 4.485373 2.075072 3.614384 34 H 2.902188 4.444206 4.058897 2.082761 2.504713 35 H 6.169689 5.461008 6.249259 4.856869 6.073257 36 H 4.035675 4.460486 4.427024 2.456383 4.665478 37 H 5.436098 6.030759 6.238617 4.342901 4.844356 38 H 5.423041 6.591187 6.407586 4.025146 5.451307 39 H 4.241604 3.369266 4.221815 3.792990 3.495965 40 H 6.204756 4.792010 5.912470 6.131887 5.173016 6 7 8 9 10 6 O 0.000000 7 O 2.526762 0.000000 8 O 8.851615 6.569866 0.000000 9 O 7.918894 5.423686 2.782900 0.000000 10 O 5.267014 3.007375 3.615627 3.136130 0.000000 11 O 4.969664 4.721988 8.290463 7.179748 5.427883 12 O 2.581328 2.628708 7.081521 6.882142 3.796206 13 O 8.496635 6.485128 2.618646 4.524358 4.049279 14 N 8.086358 7.325025 6.684891 8.386783 6.204232 15 N 6.436763 4.613618 3.240675 4.395008 2.369111 16 N 7.984004 6.540855 4.550431 6.352229 4.733324 17 C 5.757888 3.902760 4.650821 3.720939 2.418967 18 C 6.427253 4.210066 2.494967 2.937920 1.426529 19 C 5.910491 3.611734 3.664265 2.419816 1.454243 20 C 7.592043 5.351574 1.380631 2.429590 2.351523 21 C 7.397919 5.037748 2.450378 1.413680 2.394372 22 C 7.642161 5.858799 3.279911 4.998612 3.657816 23 C 7.319529 6.251454 5.440086 7.042923 4.875704 24 C 5.597555 4.222778 4.462708 5.401391 2.708627 25 C 6.089636 5.160216 5.453321 6.678629 4.055348 26 H 4.958273 4.896848 7.637003 7.470926 4.998196 27 H 0.975844 2.724110 9.244821 8.028346 5.636774 28 H 3.360288 0.984031 5.619849 4.661126 2.095627 29 H 8.848308 6.624177 0.989059 3.369733 3.781893 30 H 8.603971 6.130779 3.338643 0.966124 3.979047 31 H 8.952607 8.095712 6.941113 8.779200 6.859324 32 H 7.856263 7.416351 7.490718 9.057337 6.635172 33 H 6.597126 4.787550 5.006830 3.839033 3.372317 34 H 5.999854 4.364451 4.538733 4.284757 2.620106 35 H 6.724147 4.404144 2.696575 2.768315 2.082353 36 H 5.726223 3.340172 4.388130 2.445856 2.074784 37 H 7.596131 5.570811 2.066888 3.347746 2.646943 38 H 8.074038 5.817801 2.872205 2.078926 3.283488 39 H 4.790276 3.479420 4.826094 5.321461 2.311772 40 H 5.757986 5.291025 6.433577 7.522298 4.685593 11 12 13 14 15 11 O 0.000000 12 O 4.781175 0.000000 13 O 9.313338 6.646639 0.000000 14 N 10.112195 5.972123 4.581339 0.000000 15 N 7.298344 4.411313 2.281924 4.057482 0.000000 16 N 9.476819 5.908689 2.294355 2.287714 2.388877 17 C 3.675883 4.524729 6.012112 8.051217 4.402109 18 C 6.759512 4.747882 2.650260 5.528571 1.484736 19 C 4.950889 4.740246 4.920959 7.552416 3.603736 20 C 6.945663 5.839499 3.023045 6.431433 2.567417 21 C 6.240349 6.053333 4.357720 7.764659 3.740166 22 C 8.710167 5.645922 1.241107 3.545771 1.420221 23 C 9.052634 5.142857 3.478828 1.360537 2.697154 24 C 6.752583 3.326199 3.530293 3.624764 1.365482 25 C 7.710199 3.776234 4.028942 2.419041 2.364796 26 H 2.761461 3.526543 8.211801 8.078208 6.049023 27 H 4.885277 3.425957 9.054725 8.966715 7.058162 28 H 5.048321 2.717323 5.516065 6.665749 3.679073 29 H 8.803355 7.034691 1.673247 5.965880 2.839969 30 H 7.444410 7.665255 5.342807 9.304126 5.312694 31 H 11.032394 6.911257 4.647396 1.013056 4.606932 32 H 10.091445 5.792116 5.492023 1.010219 4.674820 33 H 3.757236 5.544818 6.728490 9.047478 5.330807 34 H 3.900474 4.345034 5.793285 7.468411 4.083243 35 H 7.485536 5.338197 2.480576 5.816816 2.080918 36 H 4.996455 5.042621 5.552201 8.259583 4.346402 37 H 6.556887 5.617552 3.545887 6.281657 2.709430 38 H 6.207657 6.699128 5.139421 8.504166 4.576561 39 H 5.688659 2.462559 4.377742 4.549080 2.097601 40 H 7.579822 3.421856 5.116109 2.717872 3.351541 16 17 18 19 20 16 N 0.000000 17 C 6.755215 0.000000 18 C 3.700836 3.482456 0.000000 19 C 5.971832 1.519106 2.358216 0.000000 20 C 4.497833 3.340956 1.543811 2.407398 0.000000 21 C 5.887619 2.599068 2.368729 1.544011 1.545810 22 C 1.360711 5.696312 2.453311 4.782107 3.203037 23 C 1.327279 6.769009 4.170869 6.209791 5.102497 24 C 2.776127 4.464416 2.509265 4.039284 3.585228 25 C 2.430652 5.746054 3.745842 5.397273 4.767281 26 H 7.849885 3.886154 6.051789 5.097746 6.328307 27 H 8.726915 5.933422 6.870686 6.092252 7.978007 28 H 5.687038 3.459021 3.232777 2.920804 4.428674 29 H 3.749839 5.238381 2.436356 4.166861 1.912253 30 H 7.248427 4.104861 3.864849 3.022814 3.146020 31 H 2.447412 8.797766 6.031419 8.189507 6.875738 32 H 3.216236 8.375851 6.142871 8.004055 7.107297 33 H 7.666466 1.095551 4.295716 2.161295 3.840300 34 H 6.312114 1.094222 3.466452 2.180531 3.237846 35 H 3.849511 4.244925 1.096606 2.887933 2.182748 36 H 6.673266 2.131587 3.044047 1.094912 3.275882 37 H 4.589649 3.122401 2.141978 2.702324 1.109069 38 H 6.668620 2.684941 3.330722 2.206172 2.187674 39 H 3.859481 3.704719 2.697086 3.537700 3.706461 40 H 3.416735 6.130780 4.629850 5.992580 5.644725 21 22 23 24 25 21 C 0.000000 22 C 4.573073 0.000000 23 C 6.410055 2.324639 0.000000 24 C 4.574993 2.427059 2.377019 0.000000 25 C 5.884213 2.790344 1.433047 1.358936 0.000000 26 H 6.253932 7.372580 7.194307 5.175925 5.817083 27 H 7.603440 8.286239 8.146610 6.334965 6.934881 28 H 4.246851 4.924278 5.510720 3.441173 4.496409 29 H 3.174067 2.517384 4.769850 4.153890 4.991358 30 H 1.959165 5.888916 7.961045 6.303401 7.590844 31 H 8.263331 3.806025 2.039858 4.413244 3.324646 32 H 8.371077 4.387629 2.076428 3.975165 2.637762 33 H 2.812403 6.547973 7.756518 5.497912 6.779597 34 H 2.967207 5.360390 6.235512 4.002774 5.190166 35 H 2.756852 2.596618 4.508076 3.205992 4.303872 36 H 2.168935 5.481506 6.927372 4.776579 6.117982 37 H 2.146371 3.462705 4.998272 3.414139 4.530046 38 H 1.095993 5.381982 7.169114 5.330324 6.613872 39 H 4.382751 3.390990 3.390154 1.084692 2.143803 40 H 6.654923 3.877554 2.221134 2.125553 1.087282 26 27 28 29 30 26 H 0.000000 27 H 5.392334 0.000000 28 H 4.943835 3.677708 0.000000 29 H 7.975541 9.301800 5.645661 0.000000 30 H 7.963817 8.641024 5.440966 4.042095 0.000000 31 H 9.045318 9.812962 7.400253 6.134454 9.685943 32 H 7.947741 8.777917 6.863474 6.826237 9.982694 33 H 4.428708 6.664123 4.419417 5.736904 3.962180 34 H 3.365739 6.323892 3.856193 5.083943 4.731133 35 H 6.989722 7.103806 3.445377 2.452260 3.727672 36 H 5.627366 5.748247 2.814806 4.854582 2.935735 37 H 5.647593 8.043939 4.698808 2.579849 3.947026 38 H 6.325958 8.247681 5.100836 3.768023 2.140791 39 H 4.179273 5.500865 2.796932 4.716491 6.175103 40 H 5.492829 6.669608 4.795088 6.032505 8.420896 31 32 33 34 35 31 H 0.000000 32 H 1.744565 0.000000 33 H 9.769118 9.400625 0.000000 34 H 8.242182 7.766661 1.790901 0.000000 35 H 6.194533 6.489681 4.987029 4.418214 0.000000 36 H 8.880164 8.692358 2.542417 3.053438 3.245376 37 H 6.809518 6.885109 3.628272 2.675642 3.059940 38 H 9.014591 9.100366 2.505086 2.975904 3.815601 39 H 5.403553 4.744986 4.776004 3.263197 3.507280 40 H 3.721508 2.514103 7.178415 5.527955 5.234704 36 37 38 39 40 36 H 0.000000 37 H 3.745285 0.000000 38 H 2.813385 2.398185 0.000000 39 H 4.244669 3.440136 5.072845 0.000000 40 H 6.683925 5.302065 7.336668 2.485580 0.000000 Framework group C1[X(C9H15N3O11P2)] Deg. of freedom 114 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.417448 0.373849 -0.936561 2 15 0 -2.435594 -1.659475 0.942834 3 8 0 -3.602165 -0.769216 0.216379 4 8 0 -2.355068 1.306635 -0.197804 5 8 0 -2.492797 -0.264931 -2.086799 6 8 0 -3.336383 -2.625381 1.834015 7 8 0 -1.783295 -0.638424 1.990352 8 8 0 3.284546 2.831927 -0.341343 9 8 0 1.281849 3.788236 1.337707 10 8 0 0.362925 0.895938 0.546822 11 8 0 -4.715618 0.915340 -1.368884 12 8 0 -1.519580 -2.358240 0.019871 13 8 0 4.402581 0.620174 0.504502 14 7 0 4.226297 -3.771111 -0.789408 15 7 0 2.358188 -0.255407 -0.006368 16 7 0 4.337361 -1.589052 -0.111235 17 6 0 -1.289006 2.094220 -0.751886 18 6 0 1.782801 1.020650 0.488657 19 6 0 -0.256217 2.198074 0.357277 20 6 0 2.028936 2.260585 -0.397531 21 6 0 0.903517 3.188147 0.114904 22 6 0 3.766456 -0.377848 0.130811 23 6 0 3.587073 -2.596073 -0.540940 24 6 0 1.597644 -1.298187 -0.452151 25 6 0 2.173962 -2.491080 -0.754755 26 1 0 -3.009637 -0.761253 -2.748859 27 1 0 -4.012420 -2.159603 2.361553 28 1 0 -0.900620 -0.314390 1.700171 29 1 0 3.894862 2.132899 0.000874 30 1 0 1.088841 4.734277 1.303795 31 1 0 5.208296 -3.834054 -0.548576 32 1 0 3.715722 -4.617487 -0.997979 33 1 0 -1.670290 3.087211 -1.014230 34 1 0 -0.886534 1.605265 -1.644220 35 1 0 2.196773 1.180016 1.491540 36 1 0 -0.775414 2.466533 1.283126 37 1 0 1.755830 1.968495 -1.432002 38 1 0 0.653225 3.944521 -0.637727 39 1 0 0.532157 -1.126292 -0.560535 40 1 0 1.564962 -3.320145 -1.106823 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2603761 0.1376237 0.1040531 413 basis functions, 808 primitive gaussians, 413 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2939.6057205399 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -2026.56375818 A.U. after 12 cycles Convg = 0.8108D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.017576861 RMS 0.002941022 Step number 22 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.44D-01 RLast= 6.06D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00352 0.00676 0.00938 0.01198 0.01594 Eigenvalues --- 0.01724 0.01871 0.02364 0.02490 0.02568 Eigenvalues --- 0.02613 0.02643 0.02879 0.02886 0.03242 Eigenvalues --- 0.03307 0.03436 0.03490 0.04045 0.04374 Eigenvalues --- 0.04771 0.05024 0.05275 0.05464 0.05509 Eigenvalues --- 0.05526 0.05610 0.05680 0.05758 0.05860 Eigenvalues --- 0.06129 0.06897 0.07135 0.07367 0.07909 Eigenvalues --- 0.09204 0.10730 0.11133 0.11511 0.13568 Eigenvalues --- 0.13724 0.13993 0.14758 0.15179 0.15218 Eigenvalues --- 0.15552 0.15982 0.15995 0.16000 0.16006 Eigenvalues --- 0.16030 0.16061 0.16330 0.16428 0.16555 Eigenvalues --- 0.17726 0.18005 0.19623 0.19932 0.21063 Eigenvalues --- 0.21127 0.21515 0.22165 0.22625 0.23091 Eigenvalues --- 0.24712 0.24776 0.24994 0.25629 0.26268 Eigenvalues --- 0.26571 0.27360 0.28899 0.29364 0.32808 Eigenvalues --- 0.33849 0.33995 0.34228 0.34280 0.34348 Eigenvalues --- 0.34688 0.36800 0.39277 0.41315 0.42164 Eigenvalues --- 0.44212 0.45032 0.48623 0.49452 0.50522 Eigenvalues --- 0.51142 0.51745 0.53138 0.54645 0.55907 Eigenvalues --- 0.60224 0.61080 0.61565 0.62702 0.66229 Eigenvalues --- 0.67666 0.73546 0.76810 0.77141 0.88628 Eigenvalues --- 0.92528 0.93614 0.94756 0.98348 0.99128 Eigenvalues --- 0.99945 1.00417 1.11333 1.793211000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.881 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.74438 0.25562 Cosine: 0.881 > 0.500 Length: 1.135 GDIIS step was calculated using 2 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.20317806 RMS(Int)= 0.01097510 Iteration 2 RMS(Cart)= 0.02741968 RMS(Int)= 0.00026587 Iteration 3 RMS(Cart)= 0.00044373 RMS(Int)= 0.00008442 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00008442 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.08783 -0.00530 -0.00090 0.00062 -0.00027 3.08756 R2 3.01440 -0.00287 -0.00106 0.00312 0.00206 3.01646 R3 3.03892 0.00300 -0.00060 0.00265 0.00205 3.04097 R4 2.78076 -0.00103 0.00005 -0.00026 -0.00021 2.78055 R5 3.09430 0.00524 -0.00176 0.01031 0.00855 3.10285 R6 3.01090 0.00324 -0.00067 0.00251 0.00184 3.01273 R7 3.02671 0.00035 0.00012 -0.00326 -0.00314 3.02357 R8 2.78964 -0.00228 -0.00003 -0.00029 -0.00032 2.78933 R9 2.71476 -0.00275 -0.00091 -0.00064 -0.00155 2.71321 R10 1.84360 -0.00376 0.00015 -0.00272 -0.00258 1.84103 R11 1.84408 -0.00352 0.00018 -0.00270 -0.00252 1.84156 R12 1.85955 -0.00168 -0.00253 0.01293 0.01040 1.86995 R13 2.60902 0.00257 0.00081 0.00107 0.00188 2.61090 R14 1.86905 -0.00159 0.00015 -0.00375 -0.00361 1.86545 R15 2.67147 0.00221 -0.00071 0.00744 0.00674 2.67820 R16 1.82571 -0.00013 -0.00019 0.00002 -0.00017 1.82554 R17 2.69575 -0.00235 -0.00158 0.01186 0.01017 2.70592 R18 2.74812 0.00028 -0.00157 0.01391 0.01217 2.76029 R19 2.34535 -0.00386 -0.00065 -0.00190 -0.00255 2.34281 R20 2.57104 -0.00388 0.00017 -0.00240 -0.00223 2.56881 R21 1.91440 -0.00297 0.00014 -0.00277 -0.00263 1.91176 R22 1.90904 -0.00264 0.00006 -0.00220 -0.00214 1.90689 R23 2.80574 -0.00209 0.00303 -0.01458 -0.01155 2.79419 R24 2.68383 0.00590 -0.00031 0.00766 0.00741 2.69124 R25 2.58039 -0.00094 0.00035 -0.00270 -0.00230 2.57809 R26 2.57137 -0.00467 0.00056 -0.00382 -0.00326 2.56811 R27 2.50819 -0.00158 0.00009 -0.00200 -0.00197 2.50623 R28 2.87069 0.00149 0.00055 0.00624 0.00679 2.87748 R29 2.07029 0.00006 -0.00022 0.00051 0.00029 2.07058 R30 2.06778 -0.00061 0.00040 -0.00152 -0.00113 2.06665 R31 2.91738 0.00475 0.00005 0.00336 0.00351 2.92089 R32 2.07229 -0.00062 0.00110 -0.00584 -0.00474 2.06754 R33 2.91776 -0.00079 0.00121 -0.00330 -0.00209 2.91567 R34 2.06908 -0.00067 0.00005 -0.00128 -0.00123 2.06785 R35 2.92116 0.00003 -0.00404 0.00450 0.00061 2.92177 R36 2.09584 -0.00037 0.00065 -0.00236 -0.00171 2.09413 R37 2.07113 0.00036 -0.00036 0.00083 0.00048 2.07160 R38 2.70807 -0.00258 -0.00060 -0.00044 -0.00110 2.70696 R39 2.56802 0.00021 -0.00028 0.00133 0.00105 2.56907 R40 2.04977 -0.00181 -0.00015 -0.00248 -0.00263 2.04714 R41 2.05466 -0.00307 -0.00005 -0.00342 -0.00346 2.05120 A1 1.72904 -0.01011 -0.00798 0.00694 -0.00109 1.72794 A2 1.86691 -0.00283 -0.00082 0.00492 0.00410 1.87102 A3 1.94442 0.00659 0.00311 -0.00420 -0.00114 1.94328 A4 1.75239 0.00429 0.00006 0.01391 0.01400 1.76639 A5 2.10416 0.00157 0.00383 -0.01699 -0.01318 2.09098 A6 2.03005 -0.00139 0.00014 -0.00098 -0.00081 2.02925 A7 1.74667 0.00126 0.00218 -0.00316 -0.00098 1.74569 A8 1.80669 -0.00128 -0.00549 0.02317 0.01771 1.82439 A9 2.00650 0.00016 0.00318 -0.01850 -0.01530 1.99120 A10 1.82441 0.00092 0.00248 -0.00828 -0.00581 1.81860 A11 1.99716 0.00148 0.00154 -0.00155 -0.00003 1.99713 A12 2.04648 -0.00219 -0.00366 0.00885 0.00522 2.05170 A13 2.23044 -0.01758 -0.00583 -0.01445 -0.02028 2.21016 A14 2.26035 -0.00173 0.00044 0.00428 0.00472 2.26507 A15 1.96369 -0.00078 0.00118 -0.00714 -0.00596 1.95773 A16 1.98743 -0.00030 0.00143 -0.00409 -0.00266 1.98476 A17 1.96316 -0.00191 -0.00049 0.00012 -0.00037 1.96279 A18 1.85750 0.00181 0.00459 -0.00984 -0.00524 1.85226 A19 1.90905 -0.00019 -0.00080 0.00147 0.00067 1.90971 A20 1.91789 0.00046 -0.00403 -0.00103 -0.00517 1.91272 A21 2.05519 0.00019 0.00039 -0.00261 -0.00248 2.05271 A22 2.12214 -0.00017 -0.00004 -0.00327 -0.00356 2.11858 A23 2.07938 -0.00011 0.00035 -0.00404 -0.00397 2.07542 A24 2.01104 0.01340 0.00549 0.00007 0.00512 2.01616 A25 2.15237 -0.01034 -0.00463 0.00297 -0.00211 2.15025 A26 2.11529 -0.00312 -0.00138 0.00193 0.00037 2.11566 A27 2.08951 0.00243 -0.00015 0.00389 0.00376 2.09327 A28 1.83422 -0.00398 0.00034 0.00662 0.00689 1.84111 A29 1.90816 0.00355 0.00188 -0.00914 -0.00726 1.90090 A30 1.92037 -0.00129 -0.00242 0.00562 0.00308 1.92346 A31 1.92782 0.00168 0.00010 -0.01370 -0.01357 1.91425 A32 1.95618 0.00036 0.00043 0.01099 0.01138 1.96755 A33 1.91532 -0.00033 -0.00027 -0.00057 -0.00080 1.91452 A34 1.90095 -0.00541 -0.00051 0.02302 0.02243 1.92338 A35 1.82586 -0.00183 -0.00388 -0.00055 -0.00422 1.82164 A36 1.92960 0.00125 0.00183 -0.00773 -0.00600 1.92360 A37 2.02318 0.00644 0.00558 -0.01763 -0.01211 2.01107 A38 1.85826 0.00021 -0.00233 0.00409 0.00173 1.85999 A39 1.92630 -0.00081 -0.00057 -0.00109 -0.00173 1.92456 A40 1.90012 -0.00028 0.00431 0.00244 0.00675 1.90687 A41 1.84922 0.00196 -0.00070 0.00710 0.00650 1.85572 A42 1.88727 -0.00227 -0.00295 -0.00407 -0.00703 1.88023 A43 2.02626 -0.00140 0.00125 -0.01184 -0.01062 2.01564 A44 1.88786 0.00093 -0.00094 0.00455 0.00359 1.89145 A45 1.90889 0.00090 -0.00128 0.00201 0.00076 1.90965 A46 2.04205 0.00309 0.00448 -0.00708 -0.00283 2.03922 A47 1.98265 -0.00336 0.00253 -0.00390 -0.00153 1.98113 A48 1.95077 0.00050 0.00166 -0.01070 -0.00900 1.94177 A49 1.74729 0.00120 -0.00581 0.01649 0.01105 1.75834 A50 1.85942 -0.00125 0.00122 -0.00976 -0.00855 1.85087 A51 1.86289 -0.00030 -0.00572 0.01946 0.01372 1.87660 A52 1.91498 0.00182 0.00286 -0.00473 -0.00178 1.91320 A53 1.92475 -0.00041 -0.00169 0.00418 0.00239 1.92715 A54 1.94138 0.00014 0.00269 -0.00087 0.00192 1.94329 A55 1.78658 -0.00212 -0.01036 0.01695 0.00683 1.79341 A56 1.95929 -0.00031 0.00446 -0.01395 -0.00956 1.94973 A57 1.93128 0.00075 0.00084 -0.00022 0.00053 1.93181 A58 2.05781 0.00522 0.00006 0.00979 0.00971 2.06752 A59 2.15831 -0.00498 -0.00071 -0.00510 -0.00596 2.15236 A60 2.06643 -0.00023 0.00071 -0.00398 -0.00322 2.06321 A61 2.03622 0.00048 0.00022 0.00071 0.00094 2.03717 A62 2.09361 0.00021 -0.00023 0.00089 0.00067 2.09429 A63 2.15332 -0.00069 0.00002 -0.00166 -0.00169 2.15164 A64 2.10232 0.00153 0.00126 -0.00265 -0.00132 2.10100 A65 2.04735 -0.00087 -0.00166 0.00470 0.00292 2.05026 A66 2.13347 -0.00065 0.00038 -0.00185 -0.00158 2.13188 A67 2.03676 0.00017 -0.00032 0.00209 0.00178 2.03854 A68 2.14691 -0.00042 0.00035 -0.00326 -0.00292 2.14399 A69 2.09891 0.00025 -0.00016 0.00155 0.00138 2.10029 D1 -0.94259 -0.00048 0.00387 -0.03452 -0.03063 -0.97322 D2 0.87045 -0.00013 0.00099 -0.01596 -0.01499 0.85547 D3 3.10668 0.00059 0.00274 -0.01651 -0.01378 3.09290 D4 2.56640 -0.00842 -0.00259 -0.06906 -0.07169 2.49470 D5 0.65957 -0.00394 0.00019 -0.07917 -0.07901 0.58056 D6 -1.59510 -0.00708 -0.00286 -0.07831 -0.08110 -1.67621 D7 1.51569 0.00544 -0.00042 0.04928 0.04884 1.56453 D8 -2.97127 -0.00465 -0.00919 0.06297 0.05380 -2.91748 D9 -0.66965 0.00001 -0.00399 0.05154 0.04756 -0.62209 D10 -3.05997 -0.00306 0.00163 -0.05200 -0.05038 -3.11035 D11 1.34268 -0.00409 -0.00020 -0.04835 -0.04859 1.29409 D12 -0.91152 -0.00034 0.00672 -0.06555 -0.05879 -0.97031 D13 -0.86496 0.00079 0.00317 -0.01198 -0.00881 -0.87377 D14 1.00140 0.00008 -0.00130 0.00951 0.00820 1.00960 D15 -3.01996 -0.00099 -0.00301 0.01334 0.01034 -3.00961 D16 -1.84102 0.00356 -0.01503 0.17778 0.16273 -1.67829 D17 2.62055 0.00234 -0.01632 0.17616 0.15985 2.78040 D18 0.38850 0.00116 -0.01780 0.17886 0.16106 0.54956 D19 -2.67493 0.00049 -0.00541 -0.07603 -0.08146 -2.75639 D20 1.53885 -0.00107 -0.00666 -0.05906 -0.06572 1.47313 D21 -0.56579 -0.00209 -0.00599 -0.05609 -0.06207 -0.62785 D22 0.37169 0.00011 0.00381 -0.01727 -0.01355 0.35814 D23 2.39545 0.00137 0.00128 -0.00339 -0.00200 2.39344 D24 -1.77847 -0.00110 -0.00315 0.01129 0.00812 -1.77034 D25 -2.00229 -0.00188 0.00308 -0.12763 -0.12440 -2.12669 D26 2.32577 -0.00011 0.01478 -0.14753 -0.13288 2.19289 D27 0.17620 -0.00087 0.01302 -0.14958 -0.13659 0.03961 D28 -2.64191 -0.00315 -0.00514 -0.01710 -0.02225 -2.66416 D29 -0.46841 0.00045 -0.00108 -0.02575 -0.02685 -0.49526 D30 1.60526 -0.00092 -0.00305 -0.03125 -0.03425 1.57101 D31 2.22699 -0.00068 -0.01382 0.06025 0.04647 2.27346 D32 0.03602 -0.00004 -0.01752 0.06873 0.05125 0.08727 D33 -2.00895 -0.00099 -0.01427 0.06473 0.05050 -1.95846 D34 0.10126 0.00006 -0.00248 0.02176 0.01924 0.12051 D35 -3.04763 0.00023 0.00072 0.01154 0.01223 -3.03540 D36 2.99549 -0.00038 0.00087 -0.02434 -0.02344 2.97204 D37 -0.15341 -0.00021 0.00407 -0.03456 -0.03046 -0.18386 D38 -2.93350 0.00207 0.00152 -0.01055 -0.00906 -2.94256 D39 1.29740 0.00423 0.00331 -0.01529 -0.01203 1.28537 D40 -0.85244 0.00080 0.00212 -0.00520 -0.00309 -0.85553 D41 0.10739 0.00123 -0.00370 0.04507 0.04140 0.14879 D42 -1.94489 0.00339 -0.00191 0.04034 0.03843 -1.90646 D43 2.18845 -0.00004 -0.00310 0.05042 0.04738 2.23583 D44 -0.13386 0.00009 -0.00561 0.02326 0.01770 -0.11616 D45 2.97105 0.00013 -0.00377 0.04375 0.04012 3.01117 D46 3.10610 0.00139 -0.00026 -0.03114 -0.03151 3.07459 D47 -0.07218 0.00143 0.00158 -0.01065 -0.00909 -0.08127 D48 -3.01553 -0.00075 0.00507 -0.04612 -0.04092 -3.05646 D49 0.13696 -0.00126 0.00567 -0.06662 -0.06085 0.07611 D50 0.01954 -0.00076 -0.00000 0.01262 0.01258 0.03212 D51 -3.11115 -0.00127 0.00060 -0.00788 -0.00735 -3.11850 D52 -3.11216 -0.00069 0.00073 0.02278 0.02344 -3.08872 D53 0.06838 -0.00097 -0.00124 0.00069 -0.00051 0.06787 D54 3.11858 0.00025 0.00280 -0.00335 -0.00057 3.11801 D55 -0.01544 0.00008 -0.00052 0.00724 0.00669 -0.00875 D56 1.22527 -0.00599 -0.00542 -0.06830 -0.07367 1.15160 D57 -2.97408 -0.00460 -0.00216 -0.06516 -0.06730 -3.04138 D58 -0.82159 -0.00366 -0.00372 -0.06731 -0.07100 -0.89259 D59 -3.00178 -0.00321 -0.00296 -0.08222 -0.08516 -3.08694 D60 -0.91796 -0.00182 0.00030 -0.07908 -0.07878 -0.99674 D61 1.23454 -0.00088 -0.00126 -0.08123 -0.08248 1.15205 D62 -0.86016 -0.00217 -0.00294 -0.08510 -0.08807 -0.94823 D63 1.22367 -0.00078 0.00032 -0.08196 -0.08169 1.14198 D64 -2.90702 0.00016 -0.00124 -0.08411 -0.08539 -2.99242 D65 2.84757 -0.00115 0.02252 -0.02327 -0.00075 2.84683 D66 0.69770 0.00050 0.02119 -0.02649 -0.00532 0.69239 D67 -1.23929 0.00074 0.02924 -0.05104 -0.02184 -1.26113 D68 -1.34212 -0.00549 0.02231 -0.00503 0.01730 -1.32482 D69 2.79119 -0.00385 0.02098 -0.00825 0.01273 2.80393 D70 0.85420 -0.00361 0.02903 -0.03280 -0.00379 0.85041 D71 0.77166 -0.00118 0.02283 -0.01328 0.00956 0.78121 D72 -1.37821 0.00047 0.02150 -0.01651 0.00498 -1.37323 D73 2.96798 0.00071 0.02955 -0.04106 -0.01153 2.95644 D74 -1.63788 0.00128 0.03504 -0.09338 -0.05840 -1.69627 D75 0.40588 0.00050 0.02903 -0.08190 -0.05289 0.35299 D76 2.47721 -0.00002 0.02598 -0.07883 -0.05283 2.42438 D77 2.53403 0.00106 0.02924 -0.09434 -0.06513 2.46890 D78 -1.70540 0.00028 0.02322 -0.08286 -0.05962 -1.76503 D79 0.36593 -0.00023 0.02018 -0.07979 -0.05957 0.30636 D80 0.39254 0.00012 0.03061 -0.09336 -0.06278 0.32976 D81 2.43629 -0.00067 0.02460 -0.08188 -0.05727 2.37902 D82 -1.77556 -0.00118 0.02156 -0.07881 -0.05721 -1.83278 D83 -0.80946 -0.00209 -0.03394 0.06672 0.03275 -0.77672 D84 -2.84621 -0.00289 -0.03126 0.06148 0.03015 -2.81606 D85 1.34598 -0.00169 -0.03110 0.06837 0.03723 1.38321 D86 1.38148 0.00067 -0.03105 0.06700 0.03586 1.41735 D87 -0.65526 -0.00013 -0.02837 0.06176 0.03326 -0.62200 D88 -2.74626 0.00107 -0.02821 0.06865 0.04035 -2.70591 D89 -2.96742 -0.00032 -0.03352 0.06875 0.03525 -2.93217 D90 1.27903 -0.00112 -0.03085 0.06351 0.03265 1.31167 D91 -0.81197 0.00009 -0.03068 0.07040 0.03973 -0.77224 D92 3.11228 0.00032 -0.00134 0.00526 0.00390 3.11618 D93 0.00801 0.00012 0.00214 -0.00664 -0.00449 0.00352 D94 -0.03712 0.00050 0.00209 -0.00566 -0.00358 -0.04070 D95 -3.14139 0.00031 0.00556 -0.01756 -0.01197 3.12982 D96 0.03325 -0.00023 -0.00173 -0.00452 -0.00621 0.02704 D97 3.13861 -0.00005 -0.00509 0.00692 0.00186 3.14047 D98 -3.11980 0.00031 -0.00238 0.01706 0.01471 -3.10509 D99 -0.01444 0.00049 -0.00574 0.02850 0.02278 0.00834 Item Value Threshold Converged? Maximum Force 0.017577 0.002500 NO RMS Force 0.002941 0.001667 NO Maximum Displacement 1.101853 0.010000 NO RMS Displacement 0.218420 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.926949 0.000000 3 O 1.633866 1.641957 0.000000 4 O 1.596240 3.175415 2.456385 0.000000 5 O 1.609211 3.314704 2.610398 2.477094 0.000000 6 O 4.083559 1.594271 2.479660 4.505276 4.666590 7 O 3.481154 1.600002 2.564033 2.946443 4.091780 8 O 7.198479 7.239552 7.734071 5.849343 6.896398 9 O 6.253022 6.719108 6.830184 4.675464 6.567049 10 O 4.123728 3.741684 4.262734 2.822130 4.248176 11 O 1.471406 4.139873 2.566008 2.654778 2.617323 12 O 3.449932 1.476048 2.617831 3.811435 3.100265 13 O 8.036751 7.076425 8.073243 6.839665 7.696854 14 N 8.831346 6.914452 8.358254 8.360068 8.085938 15 N 5.973056 4.871223 5.906902 4.978704 5.590688 16 N 8.149230 6.621463 7.906754 7.306479 7.583662 17 C 2.746301 4.217213 3.786759 1.435769 2.965133 18 C 5.473823 4.897820 5.618194 4.192139 5.366268 19 C 3.898124 4.491646 4.489063 2.355343 4.216494 20 C 5.824273 5.941673 6.364884 4.495855 5.563164 21 C 5.270069 5.917361 5.991123 3.780748 5.347682 22 C 7.394495 6.187081 7.305874 6.368117 6.958068 23 C 7.744866 5.996843 7.370835 7.141495 7.077814 24 C 5.424636 3.997736 5.181990 4.763772 4.891719 25 C 6.419026 4.669036 6.016467 5.966310 5.737665 26 H 2.172986 3.852853 3.046982 3.354265 0.974230 27 H 4.196327 2.177442 2.592322 4.559178 5.077402 28 H 3.572501 2.179197 3.063739 2.737001 3.933126 29 H 7.615372 7.275253 7.966632 6.298845 7.296707 30 H 6.723353 7.491195 7.449483 5.168776 7.059054 31 H 9.732616 7.816299 9.271281 9.171966 9.016163 32 H 8.848357 6.790212 8.266498 8.548784 8.071108 33 H 3.200013 5.152073 4.471034 2.069266 3.532507 34 H 2.925167 4.301848 4.011821 2.083779 2.518970 35 H 6.193919 5.428698 6.204282 4.825292 6.281423 36 H 4.087419 4.647832 4.532675 2.501374 4.775838 37 H 5.498850 5.794928 6.162924 4.377735 4.957872 38 H 5.392290 6.508205 6.371898 4.018005 5.363527 39 H 4.364276 3.047601 4.129163 3.824399 3.874849 40 H 6.353969 4.447252 5.826034 6.170351 5.589067 6 7 8 9 10 6 O 0.000000 7 O 2.520521 0.000000 8 O 8.626194 6.247682 0.000000 9 O 7.972551 5.484183 2.772326 0.000000 10 O 5.096551 2.681462 3.618195 3.180753 0.000000 11 O 4.981205 4.728076 8.354457 7.142515 5.429096 12 O 2.581996 2.631286 7.085590 7.119648 3.982531 13 O 8.206372 6.058651 2.602514 4.537126 4.074731 14 N 7.618889 6.717162 6.617799 8.411618 6.233227 15 N 6.090007 4.065067 3.216172 4.422472 2.387247 16 N 7.583365 5.977371 4.498131 6.369491 4.756969 17 C 5.684656 3.777612 4.684577 3.700280 2.432943 18 C 6.193496 3.824066 2.495252 2.979355 1.431910 19 C 5.870619 3.530000 3.664142 2.420233 1.460685 20 C 7.373411 5.020269 1.381626 2.434742 2.353340 21 C 7.323532 4.920714 2.450247 1.417244 2.404393 22 C 7.292741 5.341030 3.244284 5.013784 3.678878 23 C 6.873538 5.640512 5.380957 7.068977 4.904124 24 C 5.189621 3.587732 4.420351 5.435928 2.733834 25 C 5.627489 4.515598 5.396076 6.710805 4.083405 26 H 5.020234 4.863417 7.771978 7.512171 5.207731 27 H 0.974511 2.717943 8.958346 8.007217 5.364789 28 H 3.388503 0.989535 5.279360 4.719663 1.738212 29 H 8.579374 6.244002 0.987151 3.363508 3.776612 30 H 8.758045 6.306496 3.249950 0.966036 4.043956 31 H 8.493015 7.502621 6.876902 8.799365 6.884539 32 H 7.360722 6.797651 7.423443 9.085567 6.661504 33 H 6.554336 4.729976 5.080130 3.791199 3.382317 34 H 5.864608 4.125045 4.577087 4.252114 2.680901 35 H 6.554231 4.128975 2.696492 2.813820 2.080881 36 H 5.837219 3.503671 4.360492 2.432385 2.074725 37 H 7.313437 5.156307 2.060827 3.356099 2.651527 38 H 7.974847 5.689414 2.888779 2.083557 3.274020 39 H 4.384528 2.822246 4.798026 5.365125 2.334326 40 H 5.265658 4.650288 6.370679 7.558369 4.715045 11 12 13 14 15 11 O 0.000000 12 O 4.756379 0.000000 13 O 9.398574 6.780017 0.000000 14 N 10.290479 5.974143 4.573504 0.000000 15 N 7.398949 4.498355 2.290844 4.056551 0.000000 16 N 9.607348 5.982772 2.287988 2.286489 2.388504 17 C 3.698944 4.523077 6.070594 8.124242 4.468427 18 C 6.792651 4.885361 2.666839 5.526198 1.478622 19 C 4.949235 4.893389 4.932542 7.578081 3.623183 20 C 7.008560 5.838430 3.027809 6.389029 2.554110 21 C 6.246496 6.128262 4.363877 7.747814 3.742017 22 C 8.816119 5.747544 1.239760 3.544262 1.424141 23 C 9.213595 5.168609 3.474479 1.359356 2.697388 24 C 6.892843 3.347296 3.535012 3.624962 1.364266 25 C 7.881917 3.754169 4.027679 2.417987 2.363329 26 H 2.743472 3.514558 8.550003 8.608531 6.424393 27 H 4.902743 3.423745 8.651517 8.412109 6.615485 28 H 4.929228 2.754596 5.177288 6.195965 3.167408 29 H 8.859070 7.068890 1.652069 5.903955 2.807655 30 H 7.468317 7.910065 5.292357 9.280816 5.311462 31 H 11.198544 6.939742 4.636275 1.011662 4.603409 32 H 10.282886 5.763843 5.482215 1.009084 4.670121 33 H 3.750992 5.523148 6.804299 9.139733 5.412324 34 H 3.983484 4.241154 5.907939 7.607249 4.217673 35 H 7.465939 5.598179 2.494230 5.838132 2.075110 36 H 4.970992 5.344817 5.522243 8.280128 4.342037 37 H 6.693038 5.471374 3.539810 6.200910 2.684227 38 H 6.209364 6.650144 5.147536 8.453421 4.564013 39 H 5.834741 2.434591 4.385411 4.546557 2.097211 40 H 7.778823 3.324764 5.112821 2.713680 3.349017 16 17 18 19 20 16 N 0.000000 17 C 6.820474 0.000000 18 C 3.700380 3.515803 0.000000 19 C 5.987518 1.522698 2.363595 0.000000 20 C 4.468419 3.378242 1.545667 2.413392 0.000000 21 C 5.876113 2.592519 2.381331 1.542908 1.546133 22 C 1.358987 5.759729 2.455355 4.795170 3.187824 23 C 1.326239 6.842304 4.168912 6.235340 5.065510 24 C 2.775542 4.538153 2.501338 4.070621 3.553816 25 C 2.428127 5.822000 3.739753 5.429166 4.727236 26 H 8.298685 3.876989 6.295173 5.179436 6.462932 27 H 8.221022 5.835636 6.536522 5.985747 7.702804 28 H 5.238662 3.202963 2.863089 2.781344 4.049369 29 H 3.697734 5.268927 2.427202 4.157080 1.908146 30 H 7.211950 4.120494 3.889101 3.071049 3.107514 31 H 2.444796 8.867126 6.028176 8.209400 6.836464 32 H 3.211461 8.450572 6.136494 8.032021 7.063246 33 H 7.750118 1.095704 4.339516 2.154726 3.914986 34 H 6.444774 1.093626 3.546300 2.191266 3.281259 35 H 3.863742 4.248907 1.094097 2.870053 2.181251 36 H 6.666411 2.136905 3.023325 1.094260 3.262391 37 H 4.533109 3.206890 2.136368 2.737975 1.108164 38 H 6.638294 2.652612 3.334199 2.198575 2.188529 39 H 3.857555 3.786703 2.689145 3.580098 3.685651 40 H 3.411653 6.208088 4.622974 6.029868 5.599527 21 22 23 24 25 21 C 0.000000 22 C 4.569202 0.000000 23 C 6.397641 2.324777 0.000000 24 C 4.569621 2.429695 2.378285 0.000000 25 C 5.872531 2.790535 1.432464 1.359492 0.000000 26 H 6.274093 7.763841 7.695268 5.625067 6.330844 27 H 7.479979 7.829550 7.612229 5.855241 6.407467 28 H 4.069873 4.492615 5.017406 2.835957 3.941469 29 H 3.169379 2.475381 4.712382 4.108389 4.934488 30 H 1.962694 5.853657 7.943338 6.319607 7.595380 31 H 8.246212 3.801711 2.036191 4.410659 3.320871 32 H 8.354364 4.383012 2.072403 3.972805 2.635318 33 H 2.823955 6.629017 7.847994 5.585105 6.871813 34 H 2.932086 5.489770 6.376520 4.143978 5.331966 35 H 2.765139 2.600692 4.526109 3.212485 4.318106 36 H 2.168038 5.462895 6.943830 4.806576 6.152637 37 H 2.156438 3.432354 4.927115 3.356318 4.455164 38 H 1.096245 5.368933 7.127121 5.294574 6.566521 39 H 4.387107 3.393938 3.389039 1.083299 2.142210 40 H 6.641262 3.875827 2.217345 2.125353 1.085449 26 27 28 29 30 26 H 0.000000 27 H 5.454019 0.000000 28 H 4.799591 3.684897 0.000000 29 H 8.173413 8.951546 5.287062 0.000000 30 H 7.972334 8.751755 5.572796 3.963298 0.000000 31 H 9.566381 9.252290 6.957856 6.075879 9.651271 32 H 8.506309 8.204089 6.391396 6.763130 9.970561 33 H 4.322557 6.611555 4.224515 5.800096 3.955044 34 H 3.387980 6.179569 3.468531 5.141443 4.690436 35 H 7.228082 6.798695 3.279078 2.443079 3.760095 36 H 5.722039 5.776542 2.969631 4.809235 3.017515 37 H 5.786869 7.737739 4.188639 2.566655 3.913166 38 H 6.219022 8.134691 4.868966 3.778163 2.140556 39 H 4.625135 5.042177 2.113143 4.682261 6.218863 40 H 6.046763 6.135878 4.253818 5.971465 8.435877 31 32 33 34 35 31 H 0.000000 32 H 1.740352 0.000000 33 H 9.858182 9.494395 0.000000 34 H 8.379466 7.907594 1.790033 0.000000 35 H 6.212781 6.506591 4.986300 4.472927 0.000000 36 H 8.887624 8.721111 2.504758 3.068001 3.189811 37 H 6.734835 6.802992 3.776479 2.759565 3.051847 38 H 8.968829 9.046691 2.522145 2.867916 3.824537 39 H 5.398136 4.739618 4.868417 3.411099 3.508015 40 H 3.715094 2.510909 7.271741 5.664558 5.251390 36 37 38 39 40 36 H 0.000000 37 H 3.769352 0.000000 38 H 2.827195 2.398957 0.000000 39 H 4.295575 3.401131 5.045006 0.000000 40 H 6.736322 5.218246 7.279937 2.484273 0.000000 Framework group C1[X(C9H15N3O11P2)] Deg. of freedom 114 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.566326 0.372788 -0.669399 2 15 0 -2.211402 -1.820190 0.716986 3 8 0 -3.522464 -0.901367 0.352424 4 8 0 -2.420934 1.264774 -0.005755 5 8 0 -2.851726 -0.088022 -2.035621 6 8 0 -2.879846 -2.877587 1.705314 7 8 0 -1.325529 -0.893610 1.674422 8 8 0 3.189640 2.850310 -0.477287 9 8 0 1.237375 3.928511 1.169507 10 8 0 0.315048 0.937429 0.603887 11 8 0 -4.930129 0.910184 -0.796991 12 8 0 -1.548779 -2.417767 -0.458832 13 8 0 4.382275 0.735894 0.460767 14 7 0 4.284769 -3.670033 -0.762030 15 7 0 2.335362 -0.205734 0.046700 16 7 0 4.349625 -1.479979 -0.108206 17 6 0 -1.432174 2.100707 -0.626241 18 6 0 1.736644 1.069828 0.494808 19 6 0 -0.315208 2.239174 0.399345 20 6 0 1.938186 2.265002 -0.464374 21 6 0 0.818052 3.214749 0.019162 22 6 0 3.754214 -0.284065 0.141036 23 6 0 3.618747 -2.513443 -0.504031 24 6 0 1.594859 -1.271065 -0.375136 25 6 0 2.198671 -2.450078 -0.681008 26 1 0 -3.481967 -0.482227 -2.665320 27 1 0 -3.412342 -2.470695 2.412816 28 1 0 -0.614096 -0.412813 1.182610 29 1 0 3.810504 2.178243 -0.106718 30 1 0 1.132971 4.876398 1.015113 31 1 0 5.270283 -3.704021 -0.536049 32 1 0 3.791705 -4.535064 -0.925923 33 1 0 -1.873098 3.083576 -0.826546 34 1 0 -1.092013 1.651440 -1.563508 35 1 0 2.171862 1.291893 1.473747 36 1 0 -0.757418 2.548559 1.351257 37 1 0 1.654759 1.900481 -1.471757 38 1 0 0.514279 3.895893 -0.784279 39 1 0 0.522074 -1.137685 -0.444981 40 1 0 1.608754 -3.297583 -1.015572 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2638516 0.1413690 0.1031971 413 basis functions, 808 primitive gaussians, 413 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2950.5987151855 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -2026.56334908 A.U. after 13 cycles Convg = 0.6337D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.027301120 RMS 0.005036327 Step number 23 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.48D-01 RLast= 5.59D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00366 0.00526 0.00831 0.01200 0.01558 Eigenvalues --- 0.01747 0.01884 0.02375 0.02522 0.02599 Eigenvalues --- 0.02625 0.02772 0.02865 0.02891 0.03243 Eigenvalues --- 0.03256 0.03356 0.03543 0.04049 0.04321 Eigenvalues --- 0.04757 0.05247 0.05317 0.05444 0.05488 Eigenvalues --- 0.05527 0.05663 0.05698 0.05769 0.06131 Eigenvalues --- 0.06707 0.07070 0.07150 0.07688 0.09101 Eigenvalues --- 0.09880 0.10825 0.11117 0.11536 0.13650 Eigenvalues --- 0.13900 0.13964 0.14790 0.15266 0.15430 Eigenvalues --- 0.15622 0.15991 0.15997 0.16003 0.16010 Eigenvalues --- 0.16035 0.16180 0.16264 0.16465 0.17398 Eigenvalues --- 0.17810 0.18271 0.19642 0.20332 0.21150 Eigenvalues --- 0.21399 0.21604 0.22595 0.22834 0.23541 Eigenvalues --- 0.24753 0.24985 0.25133 0.25756 0.26538 Eigenvalues --- 0.26943 0.27484 0.28854 0.31042 0.33640 Eigenvalues --- 0.33988 0.34200 0.34268 0.34280 0.34570 Eigenvalues --- 0.34908 0.38953 0.41303 0.42033 0.42500 Eigenvalues --- 0.44026 0.48092 0.49225 0.49906 0.50545 Eigenvalues --- 0.51143 0.51666 0.53468 0.55095 0.56339 Eigenvalues --- 0.60880 0.61084 0.62342 0.65598 0.67622 Eigenvalues --- 0.73364 0.76736 0.77139 0.80574 0.88118 Eigenvalues --- 0.92534 0.93743 0.94851 0.98335 0.99710 Eigenvalues --- 0.99858 1.00669 1.07642 1.668711000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.621 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.40495 0.59505 Cosine: 0.975 > 0.970 Length: 1.026 GDIIS step was calculated using 2 of the last 23 vectors. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.943 Iteration 1 RMS(Cart)= 0.10403317 RMS(Int)= 0.00663417 Iteration 2 RMS(Cart)= 0.00982927 RMS(Int)= 0.00008177 Iteration 3 RMS(Cart)= 0.00004845 RMS(Int)= 0.00006200 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006200 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.08756 0.00149 0.00015 -0.00055 -0.00039 3.08716 R2 3.01646 -0.00049 -0.00116 0.00300 0.00184 3.01830 R3 3.04097 0.00128 -0.00115 0.00311 0.00196 3.04293 R4 2.78055 -0.00080 0.00012 -0.00060 -0.00048 2.78007 R5 3.10285 0.00409 -0.00480 0.01445 0.00965 3.11250 R6 3.01273 0.00307 -0.00103 0.00337 0.00234 3.01508 R7 3.02357 -0.00270 0.00176 -0.00492 -0.00315 3.02041 R8 2.78933 -0.00044 0.00018 -0.00082 -0.00064 2.78868 R9 2.71321 0.00512 0.00087 0.00138 0.00225 2.71546 R10 1.84103 -0.00246 0.00145 -0.00292 -0.00147 1.83956 R11 1.84156 -0.00240 0.00141 -0.00306 -0.00164 1.83991 R12 1.86995 -0.00275 -0.00584 0.01348 0.00764 1.87759 R13 2.61090 0.00287 -0.00106 0.00738 0.00632 2.61722 R14 1.86545 0.00041 0.00202 -0.00109 0.00094 1.86638 R15 2.67820 -0.00076 -0.00378 0.00598 0.00220 2.68040 R16 1.82554 -0.00013 0.00009 -0.00078 -0.00068 1.82486 R17 2.70592 -0.00310 -0.00571 0.00444 -0.00135 2.70457 R18 2.76029 -0.00024 -0.00683 0.01735 0.01055 2.77085 R19 2.34281 -0.00339 0.00143 -0.00228 -0.00086 2.34195 R20 2.56881 -0.00295 0.00125 -0.00270 -0.00145 2.56736 R21 1.91176 -0.00153 0.00148 -0.00253 -0.00105 1.91071 R22 1.90689 -0.00135 0.00120 -0.00203 -0.00083 1.90606 R23 2.79419 0.00257 0.00649 -0.01104 -0.00455 2.78964 R24 2.69124 0.00451 -0.00416 0.01002 0.00586 2.69710 R25 2.57809 0.00152 0.00129 -0.00186 -0.00057 2.57752 R26 2.56811 -0.00345 0.00183 -0.00573 -0.00390 2.56422 R27 2.50623 -0.00066 0.00110 -0.00233 -0.00123 2.50500 R28 2.87748 -0.00268 -0.00381 0.01110 0.00729 2.88478 R29 2.07058 0.00016 -0.00016 0.00012 -0.00004 2.07054 R30 2.06665 -0.00005 0.00063 -0.00201 -0.00138 2.06528 R31 2.92089 0.00398 -0.00197 0.00420 0.00215 2.92304 R32 2.06754 0.00097 0.00266 -0.00384 -0.00118 2.06637 R33 2.91567 -0.00011 0.00117 0.00019 0.00147 2.91714 R34 2.06785 -0.00061 0.00069 -0.00324 -0.00255 2.06530 R35 2.92177 -0.00129 -0.00034 -0.00266 -0.00298 2.91879 R36 2.09413 0.00013 0.00096 -0.00218 -0.00122 2.09290 R37 2.07160 0.00011 -0.00027 0.00063 0.00037 2.07197 R38 2.70696 -0.00246 0.00062 -0.00184 -0.00123 2.70574 R39 2.56907 -0.00135 -0.00059 0.00096 0.00038 2.56944 R40 2.04714 -0.00211 0.00148 -0.00344 -0.00197 2.04517 R41 2.05120 -0.00175 0.00194 -0.00411 -0.00217 2.04903 A1 1.72794 0.01124 0.00061 -0.00271 -0.00206 1.72589 A2 1.87102 0.00409 -0.00230 0.00752 0.00522 1.87624 A3 1.94328 -0.00767 0.00064 -0.00158 -0.00093 1.94236 A4 1.76639 -0.01390 -0.00786 -0.00140 -0.00925 1.75714 A5 2.09098 0.00661 0.00740 0.00045 0.00785 2.09884 A6 2.02925 0.00105 0.00045 -0.00151 -0.00106 2.02819 A7 1.74569 0.00166 0.00055 0.00189 0.00241 1.74810 A8 1.82439 -0.00644 -0.00994 0.00834 -0.00162 1.82277 A9 1.99120 0.00383 0.00859 -0.00963 -0.00104 1.99016 A10 1.81860 -0.00755 0.00326 -0.02373 -0.02046 1.79814 A11 1.99713 0.00100 0.00002 0.00740 0.00746 2.00459 A12 2.05170 0.00573 -0.00293 0.01326 0.01033 2.06203 A13 2.21016 0.01924 0.01139 -0.00717 0.00422 2.21438 A14 2.26507 -0.02730 -0.00265 -0.02152 -0.02417 2.24090 A15 1.95773 -0.00063 0.00335 -0.00948 -0.00614 1.95160 A16 1.98476 -0.00040 0.00149 -0.00496 -0.00346 1.98130 A17 1.96279 0.01340 0.00021 0.02621 0.02642 1.98921 A18 1.85226 0.00494 0.00294 0.01516 0.01810 1.87036 A19 1.90971 -0.00050 -0.00037 -0.00139 -0.00176 1.90795 A20 1.91272 0.00245 0.00290 -0.00830 -0.00521 1.90751 A21 2.05271 0.00014 0.00139 -0.00418 -0.00286 2.04986 A22 2.11858 -0.00012 0.00200 -0.00550 -0.00357 2.11500 A23 2.07542 -0.00007 0.00223 -0.00624 -0.00409 2.07133 A24 2.01616 0.01201 -0.00287 0.00379 0.00081 2.01698 A25 2.15025 -0.00686 0.00119 0.00445 0.00554 2.15579 A26 2.11566 -0.00519 -0.00021 -0.00492 -0.00525 2.11041 A27 2.09327 0.00242 -0.00211 0.00361 0.00147 2.09475 A28 1.84111 0.01515 -0.00387 0.02982 0.02589 1.86700 A29 1.90090 -0.00756 0.00408 -0.00810 -0.00438 1.89652 A30 1.92346 -0.00159 -0.00173 -0.00784 -0.00937 1.91409 A31 1.91425 0.00342 0.00762 0.00549 0.01297 1.92723 A32 1.96755 -0.01065 -0.00639 -0.01363 -0.01989 1.94767 A33 1.91452 0.00154 0.00045 -0.00468 -0.00423 1.91029 A34 1.92338 -0.00475 -0.01259 0.02270 0.01010 1.93347 A35 1.82164 -0.00196 0.00237 -0.01219 -0.00987 1.81177 A36 1.92360 -0.00051 0.00337 -0.00453 -0.00116 1.92244 A37 2.01107 0.00556 0.00680 -0.00651 0.00032 2.01139 A38 1.85999 0.00067 -0.00097 0.00397 0.00301 1.86301 A39 1.92456 0.00077 0.00097 -0.00356 -0.00259 1.92197 A40 1.90687 -0.00300 -0.00379 0.00735 0.00343 1.91030 A41 1.85572 -0.00066 -0.00365 0.00501 0.00153 1.85725 A42 1.88023 0.00231 0.00395 -0.01540 -0.01148 1.86876 A43 2.01564 0.00064 0.00596 -0.00251 0.00335 2.01900 A44 1.89145 0.00206 -0.00202 0.00603 0.00407 1.89552 A45 1.90965 -0.00127 -0.00043 -0.00177 -0.00223 1.90741 A46 2.03922 0.00477 0.00159 0.00097 0.00255 2.04177 A47 1.98113 -0.00412 0.00086 -0.00230 -0.00148 1.97965 A48 1.94177 0.00099 0.00505 -0.00530 -0.00021 1.94156 A49 1.75834 0.00079 -0.00620 0.00850 0.00234 1.76067 A50 1.85087 -0.00146 0.00480 -0.00933 -0.00444 1.84643 A51 1.87660 -0.00127 -0.00770 0.00893 0.00122 1.87783 A52 1.91320 0.00016 0.00100 -0.00474 -0.00383 1.90938 A53 1.92715 0.00042 -0.00134 -0.00306 -0.00454 1.92261 A54 1.94329 0.00044 -0.00108 0.01110 0.01009 1.95339 A55 1.79341 0.00004 -0.00384 -0.00503 -0.00867 1.78474 A56 1.94973 -0.00018 0.00537 -0.00175 0.00354 1.95327 A57 1.93181 -0.00090 -0.00030 0.00199 0.00165 1.93346 A58 2.06752 0.00233 -0.00545 0.00577 0.00037 2.06789 A59 2.15236 -0.00295 0.00334 -0.00514 -0.00175 2.15061 A60 2.06321 0.00058 0.00181 -0.00036 0.00146 2.06467 A61 2.03717 0.00092 -0.00053 0.00187 0.00136 2.03852 A62 2.09429 0.00001 -0.00038 0.00073 0.00037 2.09466 A63 2.15164 -0.00093 0.00095 -0.00267 -0.00174 2.14990 A64 2.10100 0.00366 0.00074 0.00095 0.00167 2.10267 A65 2.05026 -0.00017 -0.00164 0.00281 0.00118 2.05144 A66 2.13188 -0.00347 0.00089 -0.00398 -0.00309 2.12879 A67 2.03854 -0.00052 -0.00100 0.00214 0.00113 2.03966 A68 2.14399 0.00063 0.00164 -0.00375 -0.00210 2.14190 A69 2.10029 -0.00010 -0.00078 0.00181 0.00104 2.10134 D1 -0.97322 0.02220 0.01720 0.07301 0.09021 -0.88301 D2 0.85547 0.01232 0.00841 0.07237 0.08078 0.93625 D3 3.09290 0.01132 0.00773 0.07490 0.08264 -3.10764 D4 2.49470 0.00988 0.04024 -0.06513 -0.02487 2.46983 D5 0.58056 0.00592 0.04435 -0.07195 -0.02760 0.55296 D6 -1.67621 0.01224 0.04553 -0.06897 -0.02346 -1.69966 D7 1.56453 -0.00479 -0.02742 0.07057 0.04318 1.60771 D8 -2.91748 0.00344 -0.03020 0.06921 0.03898 -2.87849 D9 -0.62209 0.00129 -0.02670 0.06758 0.04088 -0.58121 D10 -3.11035 0.00741 0.02828 -0.01240 0.01589 -3.09446 D11 1.29409 0.01665 0.02727 0.01007 0.03736 1.33146 D12 -0.97031 0.01158 0.03300 -0.00706 0.02591 -0.94440 D13 -0.87377 0.00470 0.00495 -0.00003 0.00492 -0.86885 D14 1.00960 -0.00364 -0.00460 0.00312 -0.00146 1.00814 D15 -3.00961 -0.00150 -0.00581 0.00666 0.00084 -3.00877 D16 -1.67829 0.00123 -0.09135 0.24555 0.15425 -1.52404 D17 2.78040 0.00406 -0.08973 0.24867 0.15889 2.93929 D18 0.54956 0.00503 -0.09041 0.24946 0.15905 0.70861 D19 -2.75639 0.01400 0.04573 0.01846 0.06419 -2.69220 D20 1.47313 0.00567 0.03689 0.00017 0.03710 1.51023 D21 -0.62785 0.00950 0.03484 0.01581 0.05061 -0.57725 D22 0.35814 0.00036 0.00761 -0.04710 -0.03951 0.31864 D23 2.39344 0.00172 0.00112 -0.03677 -0.03564 2.35781 D24 -1.77034 -0.00218 -0.00456 -0.03070 -0.03526 -1.80560 D25 -2.12669 -0.00146 0.06983 -0.24067 -0.17074 -2.29743 D26 2.19289 -0.00182 0.07459 -0.23039 -0.15591 2.03698 D27 0.03961 -0.00128 0.07667 -0.23857 -0.16189 -0.12228 D28 -2.66416 -0.00244 0.01249 -0.03587 -0.02333 -2.68750 D29 -0.49526 0.00037 0.01507 -0.03854 -0.02346 -0.51872 D30 1.57101 -0.00007 0.01923 -0.05172 -0.03249 1.53853 D31 2.27346 -0.00046 -0.02609 0.04907 0.02297 2.29643 D32 0.08727 0.00099 -0.02877 0.04451 0.01579 0.10306 D33 -1.95846 0.00166 -0.02835 0.05160 0.02322 -1.93524 D34 0.12051 0.00004 -0.01080 0.02406 0.01325 0.13376 D35 -3.03540 0.00015 -0.00687 0.01924 0.01236 -3.02304 D36 2.97204 -0.00018 0.01316 -0.03874 -0.02556 2.94648 D37 -0.18386 -0.00006 0.01710 -0.04355 -0.02645 -0.21031 D38 -2.94256 0.00488 0.00509 0.00974 0.01479 -2.92778 D39 1.28537 0.00717 0.00675 0.01330 0.01998 1.30535 D40 -0.85553 0.00204 0.00173 0.01916 0.02084 -0.83470 D41 0.14879 0.00399 -0.02324 0.08433 0.06116 0.20996 D42 -1.90646 0.00628 -0.02157 0.08789 0.06636 -1.84010 D43 2.23583 0.00115 -0.02659 0.09375 0.06721 2.30304 D44 -0.11616 0.00159 -0.00993 0.02554 0.01550 -0.10066 D45 3.01117 -0.00050 -0.02252 0.04657 0.02387 3.03504 D46 3.07459 0.00252 0.01769 -0.04773 -0.02991 3.04468 D47 -0.08127 0.00044 0.00510 -0.02670 -0.02154 -0.10280 D48 -3.05646 -0.00001 0.02297 -0.04815 -0.02524 -3.08169 D49 0.07611 0.00106 0.03416 -0.07554 -0.04143 0.03468 D50 0.03212 -0.00048 -0.00706 0.03083 0.02372 0.05585 D51 -3.11850 0.00059 0.00412 0.00344 0.00753 -3.11097 D52 -3.08872 -0.00198 -0.01316 0.02949 0.01635 -3.07237 D53 0.06787 0.00017 0.00028 0.00727 0.00754 0.07542 D54 3.11801 -0.00022 0.00032 0.00305 0.00338 3.12139 D55 -0.00875 -0.00035 -0.00375 0.00801 0.00428 -0.00447 D56 1.15160 0.00414 0.04136 -0.08438 -0.04326 1.10834 D57 -3.04138 0.00147 0.03778 -0.07408 -0.03639 -3.07777 D58 -0.89259 0.00187 0.03986 -0.07344 -0.03373 -0.92632 D59 -3.08694 0.00521 0.04780 -0.07493 -0.02710 -3.11404 D60 -0.99674 0.00255 0.04422 -0.06462 -0.02023 -1.01697 D61 1.15205 0.00295 0.04630 -0.06399 -0.01757 1.13449 D62 -0.94823 0.00230 0.04944 -0.08639 -0.03698 -0.98521 D63 1.14198 -0.00036 0.04586 -0.07608 -0.03011 1.11187 D64 -2.99242 0.00004 0.04794 -0.07545 -0.02745 -3.01987 D65 2.84683 -0.00285 0.00042 0.02760 0.02805 2.87487 D66 0.69239 -0.00094 0.00299 0.02371 0.02675 0.71913 D67 -1.26113 0.00061 0.01226 0.01369 0.02594 -1.23519 D68 -1.32482 -0.00693 -0.00971 0.04359 0.03390 -1.29092 D69 2.80393 -0.00502 -0.00715 0.03971 0.03259 2.83652 D70 0.85041 -0.00348 0.00213 0.02968 0.03179 0.88220 D71 0.78121 -0.00153 -0.00536 0.04146 0.03609 0.81730 D72 -1.37323 0.00038 -0.00280 0.03757 0.03479 -1.33844 D73 2.95644 0.00193 0.00647 0.02755 0.03399 2.99043 D74 -1.69627 -0.00127 0.03278 -0.02157 0.01115 -1.68512 D75 0.35299 -0.00070 0.02969 -0.02978 -0.00013 0.35285 D76 2.42438 -0.00182 0.02966 -0.03118 -0.00153 2.42285 D77 2.46890 0.00263 0.03656 -0.03304 0.00348 2.47238 D78 -1.76503 0.00320 0.03347 -0.04126 -0.00780 -1.77283 D79 0.30636 0.00208 0.03344 -0.04265 -0.00920 0.29717 D80 0.32976 0.00045 0.03524 -0.03780 -0.00257 0.32719 D81 2.37902 0.00102 0.03215 -0.04602 -0.01385 2.36517 D82 -1.83278 -0.00010 0.03212 -0.04741 -0.01524 -1.84802 D83 -0.77672 -0.00285 -0.01838 -0.01220 -0.03056 -0.80727 D84 -2.81606 -0.00323 -0.01692 -0.00270 -0.01964 -2.83570 D85 1.38321 -0.00262 -0.02090 0.00122 -0.01970 1.36352 D86 1.41735 0.00125 -0.02013 -0.00655 -0.02668 1.39067 D87 -0.62200 0.00086 -0.01867 0.00295 -0.01577 -0.63776 D88 -2.70591 0.00148 -0.02265 0.00687 -0.01582 -2.72173 D89 -2.93217 -0.00044 -0.01979 -0.01042 -0.03020 -2.96237 D90 1.31167 -0.00082 -0.01833 -0.00092 -0.01929 1.29239 D91 -0.77224 -0.00021 -0.02230 0.00300 -0.01934 -0.79158 D92 3.11618 0.00010 -0.00219 0.00060 -0.00157 3.11461 D93 0.00352 -0.00014 0.00252 -0.00725 -0.00475 -0.00123 D94 -0.04070 0.00024 0.00201 -0.00450 -0.00250 -0.04320 D95 3.12982 -0.00001 0.00672 -0.01236 -0.00568 3.12414 D96 0.02704 0.00009 0.00348 -0.01518 -0.01174 0.01530 D97 3.14047 0.00034 -0.00104 -0.00763 -0.00870 3.13177 D98 -3.10509 -0.00104 -0.00826 0.01348 0.00516 -3.09993 D99 0.00834 -0.00079 -0.01278 0.02103 0.00821 0.01655 Item Value Threshold Converged? Maximum Force 0.027301 0.002500 NO RMS Force 0.005036 0.001667 NO Maximum Displacement 0.806328 0.010000 NO RMS Displacement 0.105022 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.934432 0.000000 3 O 1.633657 1.647065 0.000000 4 O 1.597214 3.133041 2.454800 0.000000 5 O 1.610250 3.368091 2.616076 2.469204 0.000000 6 O 4.090904 1.595511 2.487059 4.500955 4.687067 7 O 3.507204 1.598335 2.565189 2.954974 4.209413 8 O 7.146033 7.115840 7.679091 5.855241 6.738901 9 O 6.273739 6.626106 6.854501 4.710844 6.492477 10 O 4.103050 3.630468 4.234023 2.833851 4.173865 11 O 1.471151 4.145628 2.564818 2.661422 2.617146 12 O 3.446868 1.475706 2.621053 3.701587 3.148274 13 O 8.010297 6.957810 8.024490 6.858608 7.610280 14 N 8.807692 6.871360 8.301457 8.395436 8.040557 15 N 5.942581 4.760183 5.850182 5.000575 5.510600 16 N 8.121416 6.531795 7.849029 7.333177 7.514835 17 C 2.732544 4.165028 3.773305 1.436959 2.917549 18 C 5.443054 4.777503 5.576221 4.203989 5.268282 19 C 3.905688 4.413273 4.497742 2.382400 4.157479 20 C 5.769758 5.815856 6.304084 4.494673 5.418407 21 C 5.263513 5.827653 5.986348 3.805083 5.251886 22 C 7.367129 6.078802 7.251621 6.391648 6.879982 23 C 7.720488 5.937169 7.315200 7.175803 7.022574 24 C 5.398478 3.930811 5.130692 4.798689 4.823300 25 C 6.396043 4.630387 5.964472 6.004859 5.686198 26 H 2.169258 3.948078 3.068553 3.341128 0.973452 27 H 4.201164 2.175663 2.594211 4.587315 5.090237 28 H 3.512777 2.198264 3.008998 2.589821 4.039354 29 H 7.581440 7.167167 7.927288 6.319387 7.168926 30 H 6.837397 7.464794 7.564049 5.294856 7.045742 31 H 9.705126 7.755650 9.208485 9.201318 8.966573 32 H 8.823935 6.761440 8.205905 8.582666 8.037711 33 H 3.195814 5.103866 4.465866 2.067124 3.498026 34 H 2.879086 4.267834 3.973387 2.077611 2.432100 35 H 6.174655 5.317804 6.185760 4.832685 6.195172 36 H 4.144735 4.585684 4.593946 2.552816 4.764273 37 H 5.399760 5.647691 6.051135 4.347476 4.770895 38 H 5.383611 6.430104 6.364872 4.042086 5.263235 39 H 4.340053 2.995491 4.081683 3.865989 3.807624 40 H 6.335444 4.451585 5.779771 6.214189 5.553951 6 7 8 9 10 6 O 0.000000 7 O 2.499974 0.000000 8 O 8.551208 6.364151 0.000000 9 O 7.967380 5.512483 2.779312 0.000000 10 O 5.047459 2.787532 3.619182 3.177751 0.000000 11 O 4.987609 4.706855 8.333826 7.212878 5.429248 12 O 2.588943 2.637730 6.717558 6.815214 3.662261 13 O 8.111466 6.186322 2.630835 4.487441 4.075479 14 N 7.516315 6.947502 6.575362 8.379371 6.249610 15 N 5.991767 4.238805 3.203533 4.396501 2.393040 16 N 7.476433 6.166093 4.477462 6.328911 4.765555 17 C 5.668858 3.829538 4.686690 3.705764 2.443594 18 C 6.123852 3.945994 2.500978 2.960160 1.431197 19 C 5.860996 3.582833 3.662932 2.418547 1.466270 20 C 7.293683 5.126771 1.384972 2.430523 2.344687 21 C 7.299826 4.990843 2.450444 1.418409 2.410808 22 C 7.190971 5.503516 3.241312 4.974029 3.684380 23 C 6.772645 5.868503 5.342198 7.039073 4.920774 24 C 5.107034 3.840035 4.377058 5.423260 2.756657 25 C 5.539963 4.778144 5.345173 6.692613 4.105654 26 H 5.073041 4.993857 7.586930 7.426588 5.132656 27 H 0.973640 2.689703 8.996051 8.117459 5.408708 28 H 3.403355 0.993576 5.386143 4.579951 1.801870 29 H 8.515341 6.384040 0.987648 3.344798 3.790523 30 H 8.826419 6.387609 3.140418 0.965674 4.065006 31 H 8.378059 7.708025 6.844664 8.759168 6.894313 32 H 7.253526 7.029490 7.376834 9.055792 6.675603 33 H 6.543959 4.745422 5.106289 3.817244 3.398607 34 H 5.839728 4.242656 4.547766 4.231426 2.689479 35 H 6.514046 4.222250 2.711652 2.766072 2.078964 36 H 5.866056 3.492556 4.357030 2.425827 2.070095 37 H 7.188500 5.262219 2.063074 3.355842 2.624287 38 H 7.952378 5.760498 2.881075 2.091710 3.281809 39 H 4.316534 3.103722 4.755717 5.370116 2.366346 40 H 5.193076 4.935968 6.310096 7.546283 4.741002 11 12 13 14 15 11 O 0.000000 12 O 4.783717 0.000000 13 O 9.392296 6.426382 0.000000 14 N 10.258006 5.772387 4.569722 0.000000 15 N 7.380808 4.143296 2.293442 4.058734 0.000000 16 N 9.584991 5.677605 2.284681 2.286235 2.390477 17 C 3.699963 4.362768 6.101715 8.176993 4.506683 18 C 6.784980 4.526818 2.669042 5.527690 1.476213 19 C 4.986139 4.641464 4.930922 7.597240 3.633687 20 C 6.983089 5.483969 3.057413 6.375526 2.553324 21 C 6.276864 5.837917 4.364007 7.746829 3.746671 22 C 8.801802 5.405354 1.239307 3.542389 1.427242 23 C 9.185906 4.913529 3.471535 1.358588 2.700410 24 C 6.867494 3.028248 3.533620 3.624648 1.363965 25 C 7.851387 3.512624 4.024290 2.417018 2.364370 26 H 2.727335 3.650994 8.450695 8.552233 6.335137 27 H 4.889664 3.426698 8.666509 8.378791 6.614484 28 H 4.807996 2.829041 5.380294 6.642374 3.483174 29 H 8.852468 6.712015 1.684595 5.877245 2.809749 30 H 7.654064 7.655687 5.149137 9.185389 5.245203 31 H 11.165119 6.718195 4.630837 1.011105 4.602829 32 H 10.243669 5.611502 5.475649 1.008646 4.668090 33 H 3.765211 5.386995 6.848669 9.198687 5.459265 34 H 3.941244 4.101528 5.949116 7.676190 4.266330 35 H 7.471808 5.252821 2.476793 5.853650 2.074823 36 H 5.067509 5.121080 5.486010 8.283722 4.330777 37 H 6.617165 5.112086 3.602145 6.194954 2.692507 38 H 6.237735 6.390758 5.160797 8.457434 4.577115 39 H 5.809018 2.105882 4.386125 4.543315 2.096829 40 H 7.743525 3.179522 5.108094 2.710445 3.348992 16 17 18 19 20 16 N 0.000000 17 C 6.864218 0.000000 18 C 3.700751 3.530942 0.000000 19 C 5.996945 1.526558 2.363242 0.000000 20 C 4.469552 3.379503 1.546804 2.404386 0.000000 21 C 5.874798 2.599175 2.383296 1.543685 1.544558 22 C 1.356924 5.799226 2.456539 4.801749 3.200358 23 C 1.325587 6.893110 4.171066 6.254228 5.053378 24 C 2.774069 4.584780 2.502658 4.095471 3.527584 25 C 2.425843 5.873762 3.741215 5.454567 4.701347 26 H 8.218146 3.818223 6.189461 5.115002 6.298433 27 H 8.207872 5.866412 6.572028 6.061101 7.723688 28 H 5.596866 3.131382 3.006405 2.669422 4.144495 29 H 3.686120 5.287345 2.444642 4.162919 1.923780 30 H 7.096893 4.196617 3.842485 3.127101 3.045337 31 H 2.443007 8.916175 6.026910 8.222023 6.829875 32 H 3.207917 8.503187 6.134553 8.051579 7.044553 33 H 7.802954 1.095684 4.365653 2.167524 3.939575 34 H 6.503934 1.092897 3.557976 2.180084 3.258939 35 H 3.867381 4.244877 1.093473 2.851652 2.179902 36 H 6.650552 2.142294 3.004950 1.092910 3.247826 37 H 4.555247 3.197339 2.133463 2.717667 1.107516 38 H 6.646032 2.662038 3.339884 2.201939 2.188478 39 H 3.855156 3.836168 2.693446 3.616071 3.655123 40 H 3.407806 6.262180 4.624395 6.060348 5.565704 21 22 23 24 25 21 C 0.000000 22 C 4.571231 0.000000 23 C 6.398076 2.323411 0.000000 24 C 4.572504 2.428557 2.378718 0.000000 25 C 5.873475 2.788157 1.431814 1.359690 0.000000 26 H 6.162578 7.674283 7.628513 5.546143 6.267749 27 H 7.553476 7.829690 7.591316 5.855335 6.391244 28 H 4.021938 4.784314 5.452539 3.303141 4.429808 29 H 3.168569 2.479975 4.689246 4.087283 4.905329 30 H 1.962299 5.742008 7.855169 6.282849 7.542027 31 H 8.243585 3.797688 2.033339 4.407845 3.317769 32 H 8.352949 4.377711 2.069320 3.970063 2.633205 33 H 2.851725 6.679270 7.905070 5.635002 6.926844 34 H 2.909234 5.542107 6.441858 4.196454 5.393825 35 H 2.746187 2.595750 4.541405 3.233511 4.339880 36 H 2.166081 5.440719 6.946573 4.826215 6.172368 37 H 2.155516 3.470117 4.921923 3.313704 4.418709 38 H 1.096439 5.381986 7.132722 5.298103 6.568504 39 H 4.396506 3.393670 3.387145 1.082259 2.139709 40 H 6.641848 3.872246 2.214554 2.125199 1.084300 26 27 28 29 30 26 H 0.000000 27 H 5.479060 0.000000 28 H 4.927276 3.661051 0.000000 29 H 8.022166 9.002441 5.446254 0.000000 30 H 7.945117 8.946370 5.466726 3.826407 0.000000 31 H 9.506829 9.211521 7.369190 6.055296 9.537113 32 H 8.464794 8.152251 6.851305 6.734437 9.888487 33 H 4.269661 6.641930 4.091929 5.835686 4.071338 34 H 3.284743 6.190918 3.551352 5.141993 4.708886 35 H 7.138013 6.874882 3.336162 2.465693 3.678313 36 H 5.711364 5.899937 2.697227 4.802048 3.107329 37 H 5.574500 7.697706 4.332593 2.593499 3.870760 38 H 6.094907 8.198357 4.827198 3.773442 2.153007 39 H 4.548172 5.048066 2.622394 4.664474 6.223444 40 H 5.999960 6.114929 4.770585 5.935888 8.398773 31 32 33 34 35 31 H 0.000000 32 H 1.737392 0.000000 33 H 9.915113 9.552252 0.000000 34 H 8.447659 7.977835 1.786750 0.000000 35 H 6.220460 6.520739 4.987504 4.468843 0.000000 36 H 8.878321 8.728303 2.514934 3.062982 3.147432 37 H 6.744256 6.786642 3.797238 2.726550 3.049795 38 H 8.974284 9.050158 2.560193 2.839564 3.808021 39 H 5.392633 4.733493 4.918180 3.458953 3.534777 40 H 3.710380 2.508610 7.327043 5.726168 5.277504 36 37 38 39 40 36 H 0.000000 37 H 3.746898 0.000000 38 H 2.833248 2.406115 0.000000 39 H 4.337505 3.336692 5.051244 0.000000 40 H 6.769438 5.164282 7.278428 2.481493 0.000000 Framework group C1[X(C9H15N3O11P2)] Deg. of freedom 114 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.564438 0.293827 -0.705737 2 15 0 -2.116290 -1.803342 0.748786 3 8 0 -3.479673 -1.009789 0.275200 4 8 0 -2.488390 1.221832 0.023660 5 8 0 -2.775484 -0.068526 -2.061892 6 8 0 -2.761217 -2.981434 1.610078 7 8 0 -1.469876 -0.855647 1.861752 8 8 0 3.105865 2.852798 -0.549148 9 8 0 1.200631 3.917179 1.171826 10 8 0 0.268057 0.931058 0.613710 11 8 0 -4.952953 0.753168 -0.864854 12 8 0 -1.261237 -2.248320 -0.368617 13 8 0 4.339238 0.780575 0.502506 14 7 0 4.334200 -3.602289 -0.790878 15 7 0 2.308729 -0.189572 0.060099 16 7 0 4.349628 -1.424451 -0.095425 17 6 0 -1.520261 2.102081 -0.570257 18 6 0 1.686726 1.077031 0.493726 19 6 0 -0.370983 2.237237 0.425369 20 6 0 1.854318 2.263190 -0.484815 21 6 0 0.751175 3.217796 0.022592 22 6 0 3.730797 -0.245865 0.167686 23 6 0 3.645159 -2.462053 -0.524710 24 6 0 1.598920 -1.254380 -0.411872 25 6 0 2.228755 -2.416842 -0.729281 26 1 0 -3.369526 -0.439638 -2.737908 27 1 0 -3.411703 -2.672488 2.265361 28 1 0 -0.864642 -0.157824 1.495789 29 1 0 3.750174 2.211985 -0.162271 30 1 0 1.236345 4.862311 0.976951 31 1 0 5.311968 -3.626578 -0.534533 32 1 0 3.855952 -4.474373 -0.958550 33 1 0 -1.991825 3.075667 -0.744274 34 1 0 -1.180764 1.686745 -1.522445 35 1 0 2.123206 1.326017 1.464898 36 1 0 -0.781399 2.536164 1.393178 37 1 0 1.538299 1.883243 -1.475958 38 1 0 0.431560 3.900863 -0.773299 39 1 0 0.525954 -1.141982 -0.497859 40 1 0 1.662094 -3.265538 -1.095775 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2653686 0.1426290 0.1047307 413 basis functions, 808 primitive gaussians, 413 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2957.5815976426 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -2026.56768336 A.U. after 13 cycles Convg = 0.5873D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.022704239 RMS 0.003013910 Step number 24 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.82D-01 RLast= 5.00D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00363 0.00517 0.00784 0.01202 0.01520 Eigenvalues --- 0.01756 0.01889 0.02379 0.02541 0.02602 Eigenvalues --- 0.02625 0.02791 0.02880 0.02916 0.03223 Eigenvalues --- 0.03245 0.03356 0.03624 0.04070 0.04392 Eigenvalues --- 0.04744 0.05246 0.05292 0.05449 0.05476 Eigenvalues --- 0.05524 0.05662 0.05683 0.05741 0.06087 Eigenvalues --- 0.06823 0.07062 0.07219 0.07726 0.09130 Eigenvalues --- 0.10586 0.10731 0.11161 0.11668 0.13662 Eigenvalues --- 0.13892 0.14143 0.14820 0.15204 0.15408 Eigenvalues --- 0.15626 0.15988 0.15998 0.16003 0.16012 Eigenvalues --- 0.16025 0.16216 0.16336 0.16519 0.17368 Eigenvalues --- 0.17710 0.18841 0.19598 0.20168 0.21135 Eigenvalues --- 0.21538 0.21675 0.22555 0.22780 0.24292 Eigenvalues --- 0.24753 0.24991 0.25379 0.25990 0.26570 Eigenvalues --- 0.27213 0.28676 0.29477 0.33116 0.33865 Eigenvalues --- 0.33986 0.34226 0.34278 0.34337 0.34691 Eigenvalues --- 0.37226 0.39369 0.41096 0.42125 0.43840 Eigenvalues --- 0.44867 0.48632 0.49271 0.50388 0.51093 Eigenvalues --- 0.51348 0.52347 0.53222 0.55620 0.56324 Eigenvalues --- 0.60664 0.61083 0.62225 0.64583 0.66469 Eigenvalues --- 0.67889 0.73413 0.76776 0.77142 0.87853 Eigenvalues --- 0.92558 0.93648 0.94728 0.98247 0.99197 Eigenvalues --- 0.99888 1.00128 1.07601 1.655151000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.793 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.83780 0.16220 Cosine: 0.999 > 0.970 Length: 1.001 GDIIS step was calculated using 2 of the last 24 vectors. Iteration 1 RMS(Cart)= 0.20131814 RMS(Int)= 0.00812291 Iteration 2 RMS(Cart)= 0.02137873 RMS(Int)= 0.00021434 Iteration 3 RMS(Cart)= 0.00019893 RMS(Int)= 0.00019783 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00019783 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.08716 0.00012 0.00006 -0.00098 -0.00092 3.08625 R2 3.01830 0.00390 -0.00030 0.00373 0.00343 3.02173 R3 3.04293 0.00111 -0.00032 0.00738 0.00706 3.04999 R4 2.78007 -0.00072 0.00008 -0.00094 -0.00086 2.77921 R5 3.11250 0.00405 -0.00157 0.01276 0.01120 3.12370 R6 3.01508 0.00107 -0.00038 0.00898 0.00860 3.02367 R7 3.02041 -0.00400 0.00051 -0.00096 -0.00045 3.01997 R8 2.78868 -0.00141 0.00010 -0.00389 -0.00379 2.78489 R9 2.71546 0.00333 -0.00036 0.00990 0.00954 2.72500 R10 1.83956 -0.00159 0.00024 -0.00611 -0.00588 1.83368 R11 1.83991 -0.00163 0.00027 -0.00588 -0.00562 1.83430 R12 1.87759 -0.00434 -0.00124 -0.00614 -0.00738 1.87020 R13 2.61722 0.00026 -0.00103 0.01559 0.01456 2.63178 R14 1.86638 -0.00028 -0.00015 -0.00660 -0.00676 1.85963 R15 2.68040 -0.00174 -0.00036 -0.00009 -0.00045 2.67996 R16 1.82486 0.00037 0.00011 0.00079 0.00090 1.82576 R17 2.70457 0.00134 0.00022 -0.00582 -0.00558 2.69899 R18 2.77085 -0.00425 -0.00171 -0.00996 -0.01149 2.75936 R19 2.34195 -0.00068 0.00014 -0.00511 -0.00497 2.33698 R20 2.56736 -0.00098 0.00024 -0.00562 -0.00538 2.56198 R21 1.91071 -0.00094 0.00017 -0.00465 -0.00448 1.90623 R22 1.90606 -0.00090 0.00013 -0.00407 -0.00393 1.90213 R23 2.78964 -0.00157 0.00074 -0.01897 -0.01824 2.77140 R24 2.69710 0.00202 -0.00095 0.01538 0.01448 2.71158 R25 2.57752 -0.00111 0.00009 -0.00386 -0.00373 2.57379 R26 2.56422 -0.00238 0.00063 -0.00964 -0.00900 2.55521 R27 2.50500 0.00078 0.00020 -0.00070 -0.00054 2.50445 R28 2.88478 -0.00471 -0.00118 -0.01291 -0.01410 2.87068 R29 2.07054 -0.00017 0.00001 -0.00005 -0.00004 2.07050 R30 2.06528 0.00034 0.00022 -0.00111 -0.00088 2.06439 R31 2.92304 0.00096 -0.00035 -0.00257 -0.00310 2.91993 R32 2.06637 0.00111 0.00019 0.00067 0.00086 2.06723 R33 2.91714 -0.00169 -0.00024 0.00588 0.00574 2.92288 R34 2.06530 0.00084 0.00041 0.00035 0.00076 2.06606 R35 2.91879 -0.00263 0.00048 -0.00498 -0.00460 2.91419 R36 2.09290 0.00036 0.00020 -0.00319 -0.00300 2.08991 R37 2.07197 -0.00004 -0.00006 0.00154 0.00148 2.07345 R38 2.70574 -0.00217 0.00020 -0.00428 -0.00414 2.70160 R39 2.56944 -0.00070 -0.00006 0.00093 0.00086 2.57030 R40 2.04517 -0.00085 0.00032 -0.00484 -0.00452 2.04066 R41 2.04903 -0.00103 0.00035 -0.00651 -0.00616 2.04288 A1 1.72589 0.01375 0.00033 0.05123 0.05158 1.77746 A2 1.87624 -0.00104 -0.00085 -0.00740 -0.00860 1.86764 A3 1.94236 -0.00519 0.00015 -0.01346 -0.01330 1.92906 A4 1.75714 0.00308 0.00150 0.00697 0.00837 1.76551 A5 2.09884 -0.00821 -0.00127 -0.02121 -0.02248 2.07636 A6 2.02819 0.00020 0.00017 -0.00691 -0.00692 2.02127 A7 1.74810 -0.00353 -0.00039 -0.01119 -0.01149 1.73661 A8 1.82277 0.00851 0.00026 0.01839 0.01855 1.84132 A9 1.99016 -0.00120 0.00017 0.01185 0.01193 2.00210 A10 1.79814 -0.00080 0.00332 -0.01651 -0.01319 1.78495 A11 2.00459 -0.00081 -0.00121 -0.00229 -0.00354 2.00105 A12 2.06203 -0.00179 -0.00168 -0.00222 -0.00412 2.05791 A13 2.21438 0.02270 -0.00068 0.06487 0.06418 2.27856 A14 2.24090 -0.00498 0.00392 -0.07734 -0.07342 2.16748 A15 1.95160 -0.00035 0.00100 -0.00839 -0.00739 1.94421 A16 1.98130 -0.00070 0.00056 -0.00843 -0.00787 1.97343 A17 1.98921 -0.00277 -0.00428 0.00605 0.00177 1.99098 A18 1.87036 0.00034 -0.00294 0.01187 0.00893 1.87929 A19 1.90795 -0.00064 0.00029 -0.00860 -0.00832 1.89963 A20 1.90751 -0.00029 0.00085 -0.01505 -0.01501 1.89250 A21 2.04986 0.00021 0.00046 0.00173 0.00222 2.05208 A22 2.11500 -0.00024 0.00058 -0.00201 -0.00140 2.11361 A23 2.07133 -0.00002 0.00066 -0.00184 -0.00114 2.07018 A24 2.01698 0.00833 -0.00013 0.01694 0.01638 2.03336 A25 2.15579 -0.00695 -0.00090 -0.00962 -0.01091 2.14488 A26 2.11041 -0.00139 0.00085 -0.00712 -0.00643 2.10399 A27 2.09475 0.00118 -0.00024 0.00666 0.00645 2.10120 A28 1.86700 0.00328 -0.00420 0.03528 0.03112 1.89812 A29 1.89652 -0.00129 0.00071 -0.00547 -0.00451 1.89201 A30 1.91409 0.00022 0.00152 0.00179 0.00324 1.91733 A31 1.92723 -0.00539 -0.00210 -0.01770 -0.01984 1.90739 A32 1.94767 0.00226 0.00323 -0.01137 -0.00840 1.93927 A33 1.91029 0.00087 0.00069 -0.00171 -0.00123 1.90906 A34 1.93347 -0.00321 -0.00164 -0.01111 -0.01263 1.92085 A35 1.81177 -0.00070 0.00160 -0.02026 -0.01962 1.79215 A36 1.92244 -0.00010 0.00019 0.01618 0.01666 1.93909 A37 2.01139 0.00307 -0.00005 -0.00096 -0.00076 2.01064 A38 1.86301 0.00017 -0.00049 0.01707 0.01645 1.87945 A39 1.92197 0.00066 0.00042 -0.00077 -0.00032 1.92165 A40 1.91030 0.00077 -0.00056 -0.00323 -0.00379 1.90651 A41 1.85725 0.00059 -0.00025 0.00546 0.00483 1.86207 A42 1.86876 0.00048 0.00186 0.00100 0.00299 1.87174 A43 2.01900 -0.00174 -0.00054 -0.01311 -0.01338 2.00561 A44 1.89552 0.00046 -0.00066 0.02529 0.02449 1.92001 A45 1.90741 -0.00041 0.00036 -0.01516 -0.01473 1.89268 A46 2.04177 0.00331 -0.00041 0.00268 0.00249 2.04427 A47 1.97965 -0.00292 0.00024 -0.01645 -0.01590 1.96375 A48 1.94156 0.00047 0.00003 0.01569 0.01555 1.95711 A49 1.76067 -0.00110 -0.00038 -0.01250 -0.01404 1.74664 A50 1.84643 0.00003 0.00072 -0.00295 -0.00210 1.84433 A51 1.87783 0.00008 -0.00020 0.01284 0.01292 1.89075 A52 1.90938 -0.00101 0.00062 -0.01088 -0.01027 1.89911 A53 1.92261 0.00043 0.00074 0.00407 0.00457 1.92718 A54 1.95339 -0.00000 -0.00164 0.00939 0.00763 1.96101 A55 1.78474 0.00105 0.00141 -0.02577 -0.02488 1.75986 A56 1.95327 -0.00019 -0.00057 0.01504 0.01475 1.96802 A57 1.93346 -0.00020 -0.00027 0.00512 0.00516 1.93862 A58 2.06789 0.00072 -0.00006 -0.00647 -0.00674 2.06115 A59 2.15061 -0.00025 0.00028 0.00895 0.00901 2.15962 A60 2.06467 -0.00049 -0.00024 -0.00231 -0.00255 2.06212 A61 2.03852 0.00022 -0.00022 0.00224 0.00203 2.04056 A62 2.09466 0.00032 -0.00006 0.00061 0.00057 2.09522 A63 2.14990 -0.00053 0.00028 -0.00295 -0.00272 2.14718 A64 2.10267 0.00153 -0.00027 0.00468 0.00443 2.10710 A65 2.05144 -0.00011 -0.00019 0.00085 0.00057 2.05201 A66 2.12879 -0.00142 0.00050 -0.00603 -0.00563 2.12316 A67 2.03966 -0.00029 -0.00018 -0.00006 -0.00025 2.03941 A68 2.14190 0.00074 0.00034 0.00042 0.00077 2.14267 A69 2.10134 -0.00046 -0.00017 -0.00038 -0.00054 2.10080 D1 -0.88301 -0.00857 -0.01463 -0.00195 -0.01655 -0.89957 D2 0.93625 -0.00049 -0.01310 0.02246 0.00928 0.94552 D3 -3.10764 -0.00469 -0.01340 -0.00149 -0.01485 -3.12249 D4 2.46983 0.00389 0.00403 0.04223 0.04663 2.51646 D5 0.55296 0.00072 0.00448 0.03516 0.03943 0.59239 D6 -1.69966 0.00355 0.00380 0.05345 0.05710 -1.64256 D7 1.60771 -0.00768 -0.00700 -0.05330 -0.06023 1.54747 D8 -2.87849 0.00805 -0.00632 0.00271 -0.00363 -2.88212 D9 -0.58121 -0.00004 -0.00663 -0.02410 -0.03079 -0.61199 D10 -3.09446 -0.00023 -0.00258 0.02570 0.02310 -3.07135 D11 1.33146 -0.00048 -0.00606 0.04206 0.03617 1.36762 D12 -0.94440 -0.00412 -0.00420 0.02166 0.01731 -0.92710 D13 -0.86885 -0.00424 -0.00080 -0.01135 -0.01217 -0.88102 D14 1.00814 0.00351 0.00024 0.00047 0.00071 1.00885 D15 -3.00877 -0.00001 -0.00014 -0.01714 -0.01725 -3.02602 D16 -1.52404 -0.00377 -0.02502 -0.05040 -0.07548 -1.59951 D17 2.93929 -0.00229 -0.02577 -0.03859 -0.06425 2.87504 D18 0.70861 0.00075 -0.02580 -0.01981 -0.04565 0.66295 D19 -2.69220 -0.00756 -0.01041 -0.05928 -0.06976 -2.76196 D20 1.51023 -0.00231 -0.00602 -0.05504 -0.06111 1.44912 D21 -0.57725 -0.00272 -0.00821 -0.05072 -0.05881 -0.63606 D22 0.31864 0.00094 0.00641 0.00858 0.01540 0.33403 D23 2.35781 -0.00040 0.00578 -0.01925 -0.01385 2.34395 D24 -1.80560 -0.00205 0.00572 -0.00263 0.00306 -1.80255 D25 -2.29743 -0.00148 0.02769 -0.23622 -0.20881 -2.50624 D26 2.03698 -0.00242 0.02529 -0.20194 -0.17633 1.86065 D27 -0.12228 -0.00246 0.02626 -0.21818 -0.19195 -0.31423 D28 -2.68750 -0.00268 0.00378 -0.04564 -0.04176 -2.72926 D29 -0.51872 -0.00120 0.00381 -0.06566 -0.06123 -0.57995 D30 1.53853 -0.00086 0.00527 -0.06996 -0.06465 1.47388 D31 2.29643 0.00018 -0.00373 0.01317 0.00930 2.30573 D32 0.10306 0.00145 -0.00256 0.02772 0.02491 0.12797 D33 -1.93524 0.00140 -0.00377 0.04202 0.03808 -1.89715 D34 0.13376 0.00010 -0.00215 0.00731 0.00519 0.13895 D35 -3.02304 0.00018 -0.00200 0.00027 -0.00175 -3.02479 D36 2.94648 -0.00010 0.00415 -0.00024 0.00392 2.95041 D37 -0.21031 -0.00003 0.00429 -0.00728 -0.00301 -0.21333 D38 -2.92778 0.00321 -0.00240 0.05877 0.05605 -2.87173 D39 1.30535 0.00438 -0.00324 0.09372 0.09069 1.39604 D40 -0.83470 0.00138 -0.00338 0.08250 0.07908 -0.75562 D41 0.20996 0.00224 -0.00992 0.11693 0.10679 0.31675 D42 -1.84010 0.00341 -0.01076 0.15188 0.14142 -1.69868 D43 2.30304 0.00041 -0.01090 0.14065 0.12982 2.43286 D44 -0.10066 0.00115 -0.00251 0.00704 0.00486 -0.09580 D45 3.03504 -0.00063 -0.00387 0.03926 0.03569 3.07073 D46 3.04468 0.00210 0.00485 -0.04947 -0.04460 3.00008 D47 -0.10280 0.00033 0.00349 -0.01725 -0.01376 -0.11657 D48 -3.08169 0.00044 0.00409 -0.03570 -0.03116 -3.11285 D49 0.03468 0.00074 0.00672 -0.05801 -0.05097 -0.01630 D50 0.05585 -0.00056 -0.00385 0.02551 0.02162 0.07746 D51 -3.11097 -0.00026 -0.00122 0.00319 0.00180 -3.10917 D52 -3.07237 -0.00163 -0.00265 0.03346 0.03114 -3.04123 D53 0.07542 0.00023 -0.00122 -0.00034 -0.00151 0.07391 D54 3.12139 -0.00033 -0.00055 0.00314 0.00258 3.12397 D55 -0.00447 -0.00042 -0.00069 0.01039 0.00970 0.00523 D56 1.10834 0.00322 0.00702 -0.07352 -0.06629 1.04206 D57 -3.07777 0.00338 0.00590 -0.07787 -0.07194 3.13348 D58 -0.92632 0.00196 0.00547 -0.08719 -0.08174 -1.00806 D59 -3.11404 0.00066 0.00440 -0.06908 -0.06467 3.10447 D60 -1.01697 0.00082 0.00328 -0.07343 -0.07033 -1.08729 D61 1.13449 -0.00061 0.00285 -0.08274 -0.08013 1.05436 D62 -0.98521 -0.00044 0.00600 -0.09143 -0.08523 -1.07044 D63 1.11187 -0.00028 0.00488 -0.09578 -0.09088 1.02099 D64 -3.01987 -0.00170 0.00445 -0.10509 -0.10068 -3.12055 D65 2.87487 -0.00235 -0.00455 0.05428 0.04960 2.92448 D66 0.71913 0.00026 -0.00434 0.08267 0.07828 0.79741 D67 -1.23519 0.00059 -0.00421 0.07444 0.07024 -1.16494 D68 -1.29092 -0.00507 -0.00550 0.02568 0.02016 -1.27076 D69 2.83652 -0.00245 -0.00529 0.05408 0.04884 2.88536 D70 0.88220 -0.00213 -0.00516 0.04584 0.04080 0.92300 D71 0.81730 -0.00216 -0.00585 0.04683 0.04103 0.85833 D72 -1.33844 0.00045 -0.00564 0.07522 0.06971 -1.26873 D73 2.99043 0.00077 -0.00551 0.06698 0.06167 3.05210 D74 -1.68512 -0.00104 -0.00181 0.03488 0.03299 -1.65214 D75 0.35285 -0.00044 0.00002 0.02196 0.02190 0.37475 D76 2.42285 -0.00016 0.00025 0.02014 0.02028 2.44313 D77 2.47238 -0.00135 -0.00056 0.04339 0.04282 2.51520 D78 -1.77283 -0.00075 0.00127 0.03047 0.03173 -1.74110 D79 0.29717 -0.00047 0.00149 0.02864 0.03011 0.32728 D80 0.32719 -0.00036 0.00042 0.03148 0.03175 0.35894 D81 2.36517 0.00023 0.00225 0.01856 0.02066 2.38583 D82 -1.84802 0.00051 0.00247 0.01673 0.01904 -1.82898 D83 -0.80727 -0.00205 0.00496 -0.06855 -0.06367 -0.87094 D84 -2.83570 -0.00162 0.00319 -0.04451 -0.04118 -2.87688 D85 1.36352 -0.00190 0.00319 -0.05003 -0.04683 1.31668 D86 1.39067 -0.00037 0.00433 -0.08278 -0.07824 1.31243 D87 -0.63776 0.00006 0.00256 -0.05874 -0.05575 -0.69351 D88 -2.72173 -0.00021 0.00257 -0.06426 -0.06140 -2.78313 D89 -2.96237 -0.00076 0.00490 -0.08699 -0.08225 -3.04462 D90 1.29239 -0.00033 0.00313 -0.06295 -0.05976 1.23263 D91 -0.79158 -0.00061 0.00314 -0.06847 -0.06541 -0.85699 D92 3.11461 0.00002 0.00025 0.00462 0.00481 3.11942 D93 -0.00123 0.00017 0.00077 0.00512 0.00591 0.00467 D94 -0.04320 0.00010 0.00041 -0.00284 -0.00252 -0.04572 D95 3.12414 0.00026 0.00092 -0.00234 -0.00142 3.12272 D96 0.01530 0.00034 0.00190 -0.01547 -0.01352 0.00178 D97 3.13177 0.00021 0.00141 -0.01594 -0.01456 3.11721 D98 -3.09993 -0.00000 -0.00084 0.00775 0.00702 -3.09291 D99 0.01655 -0.00013 -0.00133 0.00727 0.00597 0.02252 Item Value Threshold Converged? Maximum Force 0.022704 0.002500 NO RMS Force 0.003014 0.001667 NO Maximum Displacement 1.010570 0.010000 NO RMS Displacement 0.205768 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.984939 0.000000 3 O 1.633171 1.652990 0.000000 4 O 1.599030 3.286143 2.509162 0.000000 5 O 1.613988 3.435446 2.610407 2.482050 0.000000 6 O 4.100110 1.600060 2.483073 4.633637 4.712135 7 O 3.607131 1.598097 2.588084 3.194646 4.332058 8 O 7.034626 7.397365 7.723467 5.808709 6.537620 9 O 6.283693 7.054301 7.052557 4.754187 6.423105 10 O 4.134302 4.042080 4.417550 2.817102 4.218330 11 O 1.470694 4.162303 2.552379 2.645311 2.614355 12 O 3.526000 1.473703 2.634566 3.857489 3.264546 13 O 8.028617 7.297446 8.169605 6.849108 7.639138 14 N 8.775441 6.898309 8.289851 8.301688 8.088915 15 N 5.947524 5.059718 5.963765 4.954603 5.553337 16 N 8.113008 6.726603 7.916558 7.273524 7.558447 17 C 2.688412 4.381182 3.821226 1.442006 2.864145 18 C 5.448836 5.171169 5.737384 4.181108 5.270383 19 C 3.918653 4.791849 4.664626 2.407406 4.142659 20 C 5.664823 6.079536 6.339309 4.435520 5.253668 21 C 5.227098 6.181455 6.109987 3.821305 5.147551 22 C 7.380349 6.365164 7.367891 6.361456 6.927729 23 C 7.699684 6.041012 7.338829 7.095060 7.072448 24 C 5.387644 4.132450 5.193875 4.722967 4.872543 25 C 6.370113 4.704281 5.972123 5.913075 5.738344 26 H 2.165442 3.958654 3.028331 3.347187 0.970342 27 H 4.189119 2.172451 2.584476 4.694594 5.092527 28 H 3.689967 2.196293 3.067131 2.916003 4.234524 29 H 7.508538 7.490246 8.016381 6.287487 7.019741 30 H 6.921617 7.922777 7.821888 5.435126 7.004726 31 H 9.675415 7.807312 9.209247 9.112110 9.013303 32 H 8.778945 6.713159 8.159534 8.470834 8.085226 33 H 3.116646 5.282042 4.472599 2.068212 3.410585 34 H 2.823320 4.447872 3.985540 2.083949 2.354603 35 H 6.216044 5.825615 6.433245 4.826890 6.222352 36 H 4.239875 5.068848 4.876620 2.641518 4.817885 37 H 5.194226 5.736406 5.936441 4.211287 4.511468 38 H 5.319112 6.728400 6.439655 4.067351 5.116668 39 H 4.328027 3.200195 4.142262 3.781233 3.861012 40 H 6.292798 4.401816 5.732515 6.101913 5.605864 6 7 8 9 10 6 O 0.000000 7 O 2.490172 0.000000 8 O 8.935576 6.852281 0.000000 9 O 8.496816 6.164517 2.797277 0.000000 10 O 5.523927 3.302433 3.615216 3.152156 0.000000 11 O 4.937237 4.779109 8.176149 7.165545 5.420755 12 O 2.588250 2.632574 6.953043 7.178676 4.074420 13 O 8.605447 6.551249 2.779414 4.432617 4.074740 14 N 7.699042 6.810248 6.550509 8.303876 6.217996 15 N 6.419879 4.511382 3.192332 4.317918 2.372207 16 N 7.835102 6.270946 4.513156 6.260218 4.742716 17 C 5.867381 4.199349 4.630164 3.699639 2.429264 18 C 6.627033 4.433916 2.507891 2.893246 1.428246 19 C 6.277378 4.144520 3.651595 2.412082 1.460189 20 C 7.635034 5.575513 1.392677 2.432159 2.323030 21 C 7.711878 5.564375 2.441818 1.418173 2.412815 22 C 7.628124 5.758136 3.308647 4.910840 3.675952 23 C 7.035496 5.831367 5.320136 6.965382 4.893808 24 C 5.438657 3.929888 4.290179 5.340722 2.731373 25 C 5.763106 4.692122 5.266890 6.612219 4.077042 26 H 5.024821 5.063481 7.354609 7.333074 5.179530 27 H 0.970668 2.670674 9.367428 8.642691 5.835476 28 H 3.386892 0.989669 5.883051 5.261657 2.352742 29 H 8.970347 6.876211 0.984072 3.338876 3.801790 30 H 9.383967 7.087278 3.008902 0.966149 4.051608 31 H 8.592890 7.603353 6.856024 8.690561 6.863699 32 H 7.353147 6.789662 7.328674 8.976487 6.638339 33 H 6.688605 5.103050 5.077215 3.816254 3.376240 34 H 5.994412 4.560887 4.424220 4.175719 2.705678 35 H 7.180760 4.835451 2.731470 2.638824 2.088442 36 H 6.413426 4.169580 4.354185 2.406781 2.067348 37 H 7.323236 5.528257 2.079248 3.366440 2.560982 38 H 8.279474 6.295428 2.853389 2.097360 3.295788 39 H 4.622346 3.182051 4.638398 5.291154 2.344579 40 H 5.285606 4.700241 6.201654 7.460363 4.706496 11 12 13 14 15 11 O 0.000000 12 O 4.838933 0.000000 13 O 9.380388 6.775447 0.000000 14 N 10.237389 5.846356 4.566767 0.000000 15 N 7.365327 4.494106 2.293405 4.059249 0.000000 16 N 9.567975 5.914247 2.283663 2.284981 2.391246 17 C 3.611464 4.589214 6.123621 8.149131 4.494446 18 C 6.752402 4.924485 2.683360 5.521631 1.466563 19 C 4.943731 4.994656 4.937752 7.566376 3.611040 20 C 6.837866 5.727157 3.165883 6.353884 2.543247 21 C 6.182143 6.156717 4.400720 7.726224 3.730271 22 C 8.795026 5.726139 1.236676 3.538607 1.434907 23 C 9.168963 5.072706 3.470609 1.355740 2.703795 24 C 6.853553 3.321268 3.527243 3.620892 1.361990 25 C 7.835167 3.662898 4.019966 2.413055 2.366040 26 H 2.722900 3.716351 8.487850 8.646378 6.396148 27 H 4.815049 3.420861 9.117573 8.514742 6.982656 28 H 4.976926 2.811094 5.622648 6.330816 3.619145 29 H 8.737847 6.989499 1.849313 5.855376 2.803071 30 H 7.698540 8.018769 4.974347 9.021373 5.102987 31 H 11.143033 6.811195 4.631327 1.008733 4.603649 32 H 10.218417 5.610709 5.471035 1.006565 4.665843 33 H 3.615785 5.582021 6.886747 9.189487 5.456060 34 H 3.849449 4.315137 5.994886 7.700177 4.294525 35 H 7.462639 5.738358 2.449321 5.885865 2.078992 36 H 5.098011 5.543699 5.447841 8.241668 4.290084 37 H 6.386844 5.203072 3.762422 6.180341 2.698571 38 H 6.106467 6.662293 5.231535 8.464733 4.588727 39 H 5.797145 2.442009 4.380422 4.534621 2.093475 40 H 7.723740 3.195942 5.100314 2.706491 3.346263 16 17 18 19 20 16 N 0.000000 17 C 6.857840 0.000000 18 C 3.701830 3.509743 0.000000 19 C 5.979722 1.519098 2.343251 0.000000 20 C 4.497436 3.321521 1.545162 2.380556 0.000000 21 C 5.877521 2.584480 2.366298 1.546722 1.542125 22 C 1.352159 5.811146 2.467364 4.799022 3.259360 23 C 1.325299 6.871271 4.167265 6.227858 5.035054 24 C 2.768622 4.547118 2.485019 4.059363 3.445825 25 C 2.421868 5.835523 3.728791 5.418805 4.633052 26 H 8.290252 3.752874 6.193711 5.087871 6.116155 27 H 8.513568 6.034435 7.029531 6.449381 8.040817 28 H 5.527533 3.626919 3.450472 3.331955 4.627791 29 H 3.718085 5.245908 2.464740 4.160800 1.933956 30 H 6.929219 4.271454 3.727311 3.178489 2.970680 31 H 2.443807 8.894737 6.025808 8.195656 6.834900 32 H 3.204352 8.459934 6.124108 8.011463 7.000327 33 H 7.814800 1.095661 4.345604 2.146522 3.911110 34 H 6.541831 1.092430 3.550766 2.167153 3.156036 35 H 3.881640 4.207302 1.093931 2.811152 2.178559 36 H 6.606033 2.153961 2.971949 1.093312 3.227893 37 H 4.616684 3.101452 2.129286 2.665891 1.105931 38 H 6.682323 2.664544 3.339253 2.215702 2.190647 39 H 3.847430 3.781209 2.672421 3.573775 3.538102 40 H 3.401760 6.207117 4.605077 6.014345 5.469900 21 22 23 24 25 21 C 0.000000 22 C 4.589418 0.000000 23 C 6.380585 2.323326 0.000000 24 C 4.524621 2.429133 2.377033 0.000000 25 C 5.831743 2.788667 1.429626 1.360145 0.000000 26 H 6.033651 7.740377 7.717182 5.626242 6.362534 27 H 7.947490 8.214096 7.799983 6.120694 6.556150 28 H 4.674435 4.890441 5.234018 3.217488 4.163582 29 H 3.159385 2.543523 4.669916 4.017161 4.840233 30 H 1.956942 5.581940 7.698161 6.152025 7.401161 31 H 8.236519 3.793803 2.030204 4.403290 3.312551 32 H 8.319240 4.372339 2.064219 3.965230 2.627808 33 H 2.846425 6.706432 7.900086 5.606102 6.901193 34 H 2.843797 5.592070 6.469510 4.202538 5.404466 35 H 2.689382 2.595499 4.572388 3.263147 4.376448 36 H 2.158155 5.403482 6.908055 4.798721 6.141943 37 H 2.161957 3.572193 4.912020 3.201313 4.327604 38 H 1.097222 5.434414 7.143066 5.268081 6.546279 39 H 4.331393 3.394392 3.381089 1.079868 2.134820 40 H 6.583442 3.869537 2.210279 2.122569 1.081043 26 27 28 29 30 26 H 0.000000 27 H 5.412016 0.000000 28 H 5.077089 3.643677 0.000000 29 H 7.849736 9.441306 5.899681 0.000000 30 H 7.872225 9.520076 6.196055 3.660089 0.000000 31 H 9.596700 9.380497 7.086612 6.066473 9.369740 32 H 8.565621 8.209256 6.444030 6.696341 9.730138 33 H 4.158110 6.756361 4.592309 5.814357 4.185027 34 H 3.198559 6.312135 3.985596 5.048923 4.690080 35 H 7.167406 7.500341 3.856763 2.516807 3.488906 36 H 5.752646 6.432831 3.435914 4.806914 3.181291 37 H 5.301650 7.806400 4.656855 2.610392 3.838092 38 H 5.911097 8.509126 5.468682 3.747753 2.170926 39 H 4.632664 5.284068 2.537241 4.575344 6.120937 40 H 6.105989 6.159541 4.376637 5.847483 8.262238 31 32 33 34 35 31 H 0.000000 32 H 1.732974 0.000000 33 H 9.914026 9.525215 0.000000 34 H 8.477732 7.988500 1.785574 0.000000 35 H 6.250997 6.559643 4.930327 4.443351 0.000000 36 H 8.832569 8.685669 2.482129 3.068594 3.086412 37 H 6.767352 6.733033 3.757602 2.584451 3.048950 38 H 8.998730 9.039505 2.582452 2.773037 3.757048 39 H 5.383264 4.722976 4.868221 3.444721 3.567415 40 H 3.704186 2.504490 7.283079 5.721058 5.315451 36 37 38 39 40 36 H 0.000000 37 H 3.700174 0.000000 38 H 2.829156 2.441704 0.000000 39 H 4.323744 3.153488 4.994798 0.000000 40 H 6.739878 5.027485 7.233847 2.473384 0.000000 Framework group C1[X(C9H15N3O11P2)] Deg. of freedom 114 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.477382 0.623097 0.607887 2 15 0 2.404345 -1.903396 -0.564838 3 8 0 3.578823 -0.809195 -0.170251 4 8 0 2.324040 1.363202 -0.216092 5 8 0 2.729931 0.346027 2.011278 6 8 0 3.317901 -3.055089 -1.196667 7 8 0 1.676085 -1.301993 -1.853972 8 8 0 -3.248005 2.680026 0.763395 9 8 0 -1.602682 3.871841 -1.159428 10 8 0 -0.421450 0.982663 -0.719619 11 8 0 4.802580 1.253944 0.701826 12 8 0 1.561909 -2.336922 0.563947 13 8 0 -4.468854 0.548355 -0.536855 14 7 0 -4.091079 -3.815996 0.753531 15 7 0 -2.358802 -0.252873 -0.130140 16 7 0 -4.289730 -1.652315 0.046312 17 6 0 1.344891 2.243155 0.372408 18 6 0 -1.834436 1.058393 -0.525654 19 6 0 0.140190 2.319778 -0.549809 20 6 0 -1.971664 2.170133 0.538641 21 6 0 -1.009402 3.223763 -0.046223 22 6 0 -3.779118 -0.431067 -0.229664 23 6 0 -3.501808 -2.626408 0.478447 24 6 0 -1.569096 -1.247525 0.361845 25 6 0 -2.096986 -2.458941 0.684021 26 1 0 3.361918 0.107431 2.707862 27 1 0 3.936203 -2.724727 -1.868053 28 1 0 0.891565 -0.735342 -1.646897 29 1 0 -3.896358 2.026390 0.415836 30 1 0 -1.857896 4.766796 -0.899879 31 1 0 -5.060838 -3.926692 0.498857 32 1 0 -3.541010 -4.640965 0.926800 33 1 0 1.789746 3.239659 0.470162 34 1 0 1.061028 1.874331 1.360737 35 1 0 -2.343148 1.355462 -1.447417 36 1 0 0.447799 2.670077 -1.538747 37 1 0 -1.518938 1.759074 1.460137 38 1 0 -0.684746 3.933057 0.725396 39 1 0 -0.510496 -1.050770 0.444113 40 1 0 -1.461079 -3.251553 1.052862 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2560472 0.1405371 0.1008368 413 basis functions, 808 primitive gaussians, 413 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2925.3215747776 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -2026.56552127 A.U. after 16 cycles Convg = 0.3938D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.027047532 RMS 0.004104888 Step number 25 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-5.08D-01 RLast= 6.24D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00363 0.00451 0.01102 0.01200 0.01553 Eigenvalues --- 0.01620 0.01840 0.02381 0.02532 0.02604 Eigenvalues --- 0.02628 0.02827 0.02879 0.02969 0.03245 Eigenvalues --- 0.03275 0.03451 0.03622 0.04071 0.04358 Eigenvalues --- 0.04902 0.05211 0.05387 0.05451 0.05493 Eigenvalues --- 0.05522 0.05675 0.05698 0.05807 0.06024 Eigenvalues --- 0.06825 0.07070 0.07289 0.07749 0.09044 Eigenvalues --- 0.10293 0.10811 0.11160 0.11758 0.13782 Eigenvalues --- 0.14063 0.14283 0.14866 0.15060 0.15408 Eigenvalues --- 0.15542 0.15970 0.15996 0.16000 0.16004 Eigenvalues --- 0.16013 0.16083 0.16263 0.16462 0.17237 Eigenvalues --- 0.17725 0.19243 0.19469 0.20432 0.21018 Eigenvalues --- 0.21417 0.21761 0.22425 0.22717 0.24581 Eigenvalues --- 0.24792 0.24989 0.25564 0.26190 0.26672 Eigenvalues --- 0.27127 0.28721 0.29488 0.33338 0.33957 Eigenvalues --- 0.34018 0.34223 0.34280 0.34377 0.34726 Eigenvalues --- 0.38497 0.40814 0.41147 0.42099 0.43797 Eigenvalues --- 0.45926 0.48881 0.49307 0.50391 0.51139 Eigenvalues --- 0.51482 0.53101 0.53191 0.55478 0.57192 Eigenvalues --- 0.61082 0.61179 0.62576 0.65730 0.67469 Eigenvalues --- 0.73283 0.75449 0.77128 0.82221 0.87567 Eigenvalues --- 0.92550 0.93754 0.95065 0.98229 0.99612 Eigenvalues --- 0.99955 1.02733 1.11234 1.649561000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.940 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Maximum step size ( 0.354) exceeded in Quadratic search. -- Step size scaled by 0.996 Iteration 1 RMS(Cart)= 0.13546313 RMS(Int)= 0.00349784 Iteration 2 RMS(Cart)= 0.00823067 RMS(Int)= 0.00007911 Iteration 3 RMS(Cart)= 0.00002384 RMS(Int)= 0.00007798 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007798 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.08625 -0.00970 0.00000 -0.00779 -0.00779 3.07845 R2 3.02173 -0.00263 0.00000 -0.00154 -0.00154 3.02019 R3 3.04999 -0.00053 0.00000 -0.00416 -0.00416 3.04584 R4 2.77921 0.00105 0.00000 0.00004 0.00004 2.77925 R5 3.12370 -0.00632 0.00000 -0.00478 -0.00478 3.11892 R6 3.02367 -0.00157 0.00000 -0.00501 -0.00501 3.01866 R7 3.01997 0.00321 0.00000 -0.00421 -0.00421 3.01576 R8 2.78489 -0.00011 0.00000 -0.00001 -0.00001 2.78488 R9 2.72500 -0.00421 0.00000 -0.00395 -0.00395 2.72105 R10 1.83368 0.00149 0.00000 0.00056 0.00056 1.83425 R11 1.83430 0.00157 0.00000 0.00039 0.00039 1.83469 R12 1.87020 -0.00905 0.00000 -0.00637 -0.00637 1.86383 R13 2.63178 -0.00023 0.00000 -0.00295 -0.00295 2.62883 R14 1.85963 -0.00071 0.00000 0.00426 0.00426 1.86389 R15 2.67996 -0.00223 0.00000 -0.00545 -0.00545 2.67451 R16 1.82576 0.00057 0.00000 0.00073 0.00073 1.82649 R17 2.69899 -0.00065 0.00000 0.00051 0.00060 2.69960 R18 2.75936 -0.00022 0.00000 -0.00416 -0.00409 2.75527 R19 2.33698 0.00105 0.00000 0.00367 0.00367 2.34064 R20 2.56198 0.00152 0.00000 0.00120 0.00120 2.56318 R21 1.90623 0.00124 0.00000 0.00086 0.00086 1.90709 R22 1.90213 0.00108 0.00000 0.00062 0.00062 1.90275 R23 2.77140 -0.00155 0.00000 -0.00388 -0.00388 2.76752 R24 2.71158 -0.00322 0.00000 -0.01025 -0.01023 2.70135 R25 2.57379 0.00047 0.00000 -0.00015 -0.00013 2.57365 R26 2.55521 0.00206 0.00000 0.00065 0.00065 2.55586 R27 2.50445 0.00202 0.00000 0.00288 0.00286 2.50732 R28 2.87068 -0.00373 0.00000 -0.01439 -0.01439 2.85629 R29 2.07050 0.00020 0.00000 0.00013 0.00013 2.07063 R30 2.06439 -0.00001 0.00000 0.00064 0.00064 2.06503 R31 2.91993 -0.00370 0.00000 -0.01000 -0.01005 2.90988 R32 2.06723 0.00024 0.00000 0.00315 0.00315 2.07038 R33 2.92288 -0.00151 0.00000 -0.00717 -0.00722 2.91567 R34 2.06606 0.00104 0.00000 0.00230 0.00230 2.06837 R35 2.91419 0.00004 0.00000 -0.00095 -0.00101 2.91319 R36 2.08991 0.00033 0.00000 0.00141 0.00141 2.09131 R37 2.07345 -0.00033 0.00000 -0.00113 -0.00113 2.07232 R38 2.70160 0.00145 0.00000 0.00067 0.00065 2.70225 R39 2.57030 -0.00052 0.00000 -0.00123 -0.00123 2.56907 R40 2.04066 0.00156 0.00000 0.00081 0.00081 2.04146 R41 2.04288 0.00137 0.00000 0.00111 0.00111 2.04399 A1 1.77746 -0.02381 0.00000 -0.03128 -0.03128 1.74619 A2 1.86764 -0.00066 0.00000 -0.00143 -0.00138 1.86626 A3 1.92906 0.00942 0.00000 0.00874 0.00871 1.93777 A4 1.76551 0.00467 0.00000 0.01307 0.01300 1.77851 A5 2.07636 0.00797 0.00000 0.00468 0.00461 2.08096 A6 2.02127 -0.00114 0.00000 0.00199 0.00192 2.02318 A7 1.73661 0.00459 0.00000 0.00834 0.00835 1.74495 A8 1.84132 -0.01026 0.00000 -0.00571 -0.00579 1.83553 A9 2.00210 0.00142 0.00000 -0.00575 -0.00584 1.99626 A10 1.78495 0.00491 0.00000 0.00897 0.00898 1.79393 A11 2.00105 0.00153 0.00000 0.00547 0.00549 2.00654 A12 2.05791 -0.00152 0.00000 -0.00800 -0.00808 2.04983 A13 2.27856 -0.02705 0.00000 -0.01151 -0.01151 2.26705 A14 2.16748 0.01408 0.00000 0.03051 0.03051 2.19799 A15 1.94421 0.00001 0.00000 0.00129 0.00129 1.94549 A16 1.97343 0.00087 0.00000 0.00364 0.00364 1.97707 A17 1.99098 -0.00286 0.00000 -0.01023 -0.01023 1.98075 A18 1.87929 -0.00056 0.00000 -0.00827 -0.00827 1.87102 A19 1.89963 -0.00031 0.00000 -0.00315 -0.00315 1.89648 A20 1.89250 -0.00125 0.00000 0.00282 0.00267 1.89516 A21 2.05208 -0.00006 0.00000 -0.00074 -0.00075 2.05133 A22 2.11361 0.00003 0.00000 -0.00149 -0.00151 2.11210 A23 2.07018 0.00003 0.00000 -0.00064 -0.00066 2.06952 A24 2.03336 -0.00112 0.00000 -0.01441 -0.01446 2.01890 A25 2.14488 -0.00101 0.00000 0.00959 0.00955 2.15443 A26 2.10399 0.00212 0.00000 0.00532 0.00534 2.10933 A27 2.10120 -0.00070 0.00000 -0.00282 -0.00281 2.09839 A28 1.89812 -0.01915 0.00000 -0.04144 -0.04148 1.85664 A29 1.89201 0.00655 0.00000 0.00934 0.00925 1.90127 A30 1.91733 0.00544 0.00000 0.01161 0.01154 1.92887 A31 1.90739 0.00711 0.00000 0.00670 0.00665 1.91404 A32 1.93927 0.00201 0.00000 0.00752 0.00749 1.94676 A33 1.90906 -0.00187 0.00000 0.00615 0.00600 1.91506 A34 1.92085 -0.00276 0.00000 -0.00868 -0.00861 1.91223 A35 1.79215 0.00276 0.00000 0.01573 0.01549 1.80765 A36 1.93909 -0.00026 0.00000 -0.00152 -0.00151 1.93759 A37 2.01064 -0.00034 0.00000 -0.00743 -0.00724 2.00339 A38 1.87945 0.00149 0.00000 -0.00057 -0.00061 1.87884 A39 1.92165 -0.00096 0.00000 0.00280 0.00273 1.92438 A40 1.90651 -0.00332 0.00000 -0.01440 -0.01435 1.89216 A41 1.86207 -0.00014 0.00000 -0.00277 -0.00298 1.85909 A42 1.87174 0.00148 0.00000 0.01497 0.01501 1.88676 A43 2.00561 0.00186 0.00000 0.00207 0.00210 2.00771 A44 1.92001 -0.00012 0.00000 -0.00286 -0.00287 1.91714 A45 1.89268 0.00028 0.00000 0.00417 0.00419 1.89687 A46 2.04427 0.00010 0.00000 -0.00329 -0.00308 2.04118 A47 1.96375 0.00122 0.00000 0.00031 0.00041 1.96416 A48 1.95711 0.00012 0.00000 -0.00151 -0.00160 1.95552 A49 1.74664 -0.00093 0.00000 0.00219 0.00181 1.74845 A50 1.84433 0.00022 0.00000 0.00812 0.00815 1.85248 A51 1.89075 -0.00094 0.00000 -0.00549 -0.00539 1.88536 A52 1.89911 -0.00258 0.00000 -0.01804 -0.01813 1.88098 A53 1.92718 0.00129 0.00000 0.00735 0.00757 1.93474 A54 1.96101 -0.00042 0.00000 -0.01345 -0.01353 1.94748 A55 1.75986 0.00150 0.00000 0.02063 0.02032 1.78018 A56 1.96802 0.00115 0.00000 0.00721 0.00715 1.97518 A57 1.93862 -0.00075 0.00000 -0.00034 -0.00038 1.93824 A58 2.06115 -0.00354 0.00000 -0.01238 -0.01251 2.04864 A59 2.15962 0.00443 0.00000 0.01401 0.01388 2.17350 A60 2.06212 -0.00088 0.00000 -0.00101 -0.00108 2.06104 A61 2.04056 -0.00028 0.00000 -0.00117 -0.00116 2.03940 A62 2.09522 -0.00017 0.00000 -0.00056 -0.00055 2.09467 A63 2.14718 0.00045 0.00000 0.00175 0.00174 2.14892 A64 2.10710 -0.00006 0.00000 -0.00212 -0.00215 2.10495 A65 2.05201 -0.00031 0.00000 0.00365 0.00357 2.05558 A66 2.12316 0.00039 0.00000 -0.00069 -0.00077 2.12239 A67 2.03941 -0.00103 0.00000 -0.00210 -0.00210 2.03731 A68 2.14267 0.00118 0.00000 0.00464 0.00464 2.14730 A69 2.10080 -0.00016 0.00000 -0.00256 -0.00255 2.09824 D1 -0.89957 0.00455 0.00000 0.00165 0.00162 -0.89795 D2 0.94552 0.00046 0.00000 0.00366 0.00369 0.94921 D3 -3.12249 0.00482 0.00000 0.01096 0.01096 -3.11153 D4 2.51646 -0.00378 0.00000 0.00070 0.00062 2.51708 D5 0.59239 0.00239 0.00000 0.00734 0.00744 0.59983 D6 -1.64256 -0.00555 0.00000 -0.00972 -0.00974 -1.65230 D7 1.54747 0.01191 0.00000 0.03263 0.03264 1.58011 D8 -2.88212 -0.01239 0.00000 0.00313 0.00309 -2.87903 D9 -0.61199 0.00089 0.00000 0.02095 0.02098 -0.59101 D10 -3.07135 -0.00213 0.00000 -0.02292 -0.02292 -3.09427 D11 1.36762 -0.00633 0.00000 -0.03386 -0.03382 1.33381 D12 -0.92710 0.00343 0.00000 -0.01369 -0.01373 -0.94083 D13 -0.88102 0.00459 0.00000 0.00152 0.00151 -0.87951 D14 1.00885 -0.00369 0.00000 0.00011 0.00011 1.00896 D15 -3.02602 -0.00089 0.00000 0.00029 0.00029 -3.02573 D16 -1.59951 0.00618 0.00000 0.05524 0.05519 -1.54433 D17 2.87504 0.00256 0.00000 0.04488 0.04487 2.91991 D18 0.66295 -0.00248 0.00000 0.03563 0.03569 0.69864 D19 -2.76196 0.00649 0.00000 0.02495 0.02496 -2.73700 D20 1.44912 0.00507 0.00000 0.03503 0.03510 1.48422 D21 -0.63606 0.00019 0.00000 0.01513 0.01505 -0.62100 D22 0.33403 -0.00147 0.00000 -0.03871 -0.03857 0.29546 D23 2.34395 -0.00171 0.00000 -0.03787 -0.03802 2.30594 D24 -1.80255 -0.00195 0.00000 -0.04598 -0.04597 -1.84852 D25 -2.50624 -0.00213 0.00000 -0.10856 -0.10885 -2.61509 D26 1.86065 -0.00319 0.00000 -0.12713 -0.12698 1.73367 D27 -0.31423 -0.00288 0.00000 -0.12234 -0.12220 -0.43643 D28 -2.72926 0.00071 0.00000 0.01580 0.01593 -2.71333 D29 -0.57995 0.00052 0.00000 0.01180 0.01198 -0.56797 D30 1.47388 0.00081 0.00000 0.02307 0.02315 1.49702 D31 2.30573 -0.00003 0.00000 0.00386 0.00393 2.30966 D32 0.12797 -0.00019 0.00000 0.01182 0.01178 0.13976 D33 -1.89715 -0.00115 0.00000 0.00111 0.00107 -1.89609 D34 0.13895 0.00014 0.00000 0.00463 0.00461 0.14356 D35 -3.02479 0.00003 0.00000 0.00597 0.00598 -3.01880 D36 2.95041 0.00015 0.00000 -0.00520 -0.00521 2.94519 D37 -0.21333 0.00003 0.00000 -0.00386 -0.00384 -0.21717 D38 -2.87173 0.00015 0.00000 0.00954 0.00944 -2.86229 D39 1.39604 -0.00123 0.00000 0.00025 0.00027 1.39631 D40 -0.75562 -0.00089 0.00000 0.00217 0.00216 -0.75345 D41 0.31675 0.00015 0.00000 -0.00278 -0.00282 0.31392 D42 -1.69868 -0.00122 0.00000 -0.01207 -0.01199 -1.71067 D43 2.43286 -0.00088 0.00000 -0.01015 -0.01010 2.42276 D44 -0.09580 -0.00010 0.00000 0.00357 0.00349 -0.09231 D45 3.07073 -0.00106 0.00000 -0.02304 -0.02295 3.04778 D46 3.00008 -0.00019 0.00000 0.01572 0.01555 3.01563 D47 -0.11657 -0.00115 0.00000 -0.01089 -0.01089 -0.12745 D48 -3.11285 0.00042 0.00000 0.01135 0.01136 -3.10149 D49 -0.01630 0.00113 0.00000 0.03239 0.03246 0.01616 D50 0.07746 0.00051 0.00000 -0.00095 -0.00101 0.07645 D51 -3.10917 0.00122 0.00000 0.02009 0.02009 -3.08909 D52 -3.04123 0.00006 0.00000 -0.01295 -0.01319 -3.05442 D53 0.07391 0.00096 0.00000 0.01485 0.01488 0.08879 D54 3.12397 -0.00041 0.00000 -0.00669 -0.00672 3.11725 D55 0.00523 -0.00028 0.00000 -0.00804 -0.00810 -0.00287 D56 1.04206 -0.00184 0.00000 0.05174 0.05180 1.09386 D57 3.13348 -0.00322 0.00000 0.03897 0.03892 -3.11079 D58 -1.00806 -0.00159 0.00000 0.04376 0.04374 -0.96432 D59 3.10447 -0.00095 0.00000 0.04285 0.04291 -3.13581 D60 -1.08729 -0.00234 0.00000 0.03008 0.03002 -1.05727 D61 1.05436 -0.00071 0.00000 0.03486 0.03484 1.08920 D62 -1.07044 0.00268 0.00000 0.05972 0.05979 -1.01065 D63 1.02099 0.00129 0.00000 0.04695 0.04690 1.06789 D64 -3.12055 0.00292 0.00000 0.05173 0.05172 -3.06883 D65 2.92448 -0.00087 0.00000 -0.03802 -0.03800 2.88648 D66 0.79741 -0.00177 0.00000 -0.03823 -0.03817 0.75924 D67 -1.16494 -0.00046 0.00000 -0.03562 -0.03555 -1.20049 D68 -1.27076 -0.00259 0.00000 -0.04203 -0.04205 -1.31282 D69 2.88536 -0.00348 0.00000 -0.04225 -0.04223 2.84313 D70 0.92300 -0.00218 0.00000 -0.03963 -0.03960 0.88340 D71 0.85833 -0.00161 0.00000 -0.04598 -0.04598 0.81236 D72 -1.26873 -0.00251 0.00000 -0.04620 -0.04615 -1.31488 D73 3.05210 -0.00120 0.00000 -0.04358 -0.04352 3.00857 D74 -1.65214 -0.00250 0.00000 -0.04429 -0.04424 -1.69637 D75 0.37475 -0.00133 0.00000 -0.03314 -0.03327 0.34148 D76 2.44313 -0.00083 0.00000 -0.01833 -0.01829 2.42484 D77 2.51520 0.00065 0.00000 -0.02530 -0.02523 2.48997 D78 -1.74110 0.00182 0.00000 -0.01414 -0.01426 -1.75536 D79 0.32728 0.00232 0.00000 0.00067 0.00072 0.32800 D80 0.35894 -0.00073 0.00000 -0.02627 -0.02623 0.33271 D81 2.38583 0.00045 0.00000 -0.01511 -0.01526 2.37057 D82 -1.82898 0.00095 0.00000 -0.00030 -0.00028 -1.82926 D83 -0.87094 0.00028 0.00000 0.03640 0.03644 -0.83451 D84 -2.87688 0.00196 0.00000 0.04373 0.04379 -2.83309 D85 1.31668 0.00014 0.00000 0.02412 0.02417 1.34085 D86 1.31243 0.00042 0.00000 0.03401 0.03411 1.34654 D87 -0.69351 0.00211 0.00000 0.04135 0.04146 -0.65205 D88 -2.78313 0.00029 0.00000 0.02174 0.02184 -2.76129 D89 -3.04462 -0.00002 0.00000 0.04214 0.04212 -3.00250 D90 1.23263 0.00167 0.00000 0.04948 0.04947 1.28210 D91 -0.85699 -0.00016 0.00000 0.02986 0.02985 -0.82714 D92 3.11942 -0.00024 0.00000 -0.00517 -0.00518 3.11425 D93 0.00467 -0.00010 0.00000 -0.00433 -0.00432 0.00035 D94 -0.04572 -0.00038 0.00000 -0.00378 -0.00376 -0.04947 D95 3.12272 -0.00024 0.00000 -0.00294 -0.00290 3.11982 D96 0.00178 0.00035 0.00000 0.00822 0.00826 0.01004 D97 3.11721 0.00024 0.00000 0.00752 0.00755 3.12476 D98 -3.09291 -0.00037 0.00000 -0.01380 -0.01377 -3.10668 D99 0.02252 -0.00048 0.00000 -0.01450 -0.01448 0.00804 Item Value Threshold Converged? Maximum Force 0.027048 0.002500 NO RMS Force 0.004105 0.001667 NO Maximum Displacement 0.502567 0.010000 NO RMS Displacement 0.137541 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.970956 0.000000 3 O 1.629047 1.650461 0.000000 4 O 1.598216 3.224283 2.473196 0.000000 5 O 1.611787 3.416581 2.603986 2.492910 0.000000 6 O 4.098621 1.597407 2.487852 4.569810 4.710151 7 O 3.566557 1.595871 2.578603 3.084757 4.280129 8 O 7.087501 7.295000 7.699845 5.814512 6.680602 9 O 6.227987 6.813222 6.891863 4.674413 6.456229 10 O 4.068598 3.833983 4.282151 2.778967 4.159616 11 O 1.470714 4.159463 2.556566 2.648191 2.614038 12 O 3.507193 1.473695 2.627472 3.809012 3.236566 13 O 7.957067 7.072969 8.021074 6.784813 7.600990 14 N 8.714802 6.861770 8.240998 8.286010 7.966724 15 N 5.888156 4.907055 5.863421 4.924099 5.480743 16 N 8.050233 6.588680 7.818289 7.241275 7.477833 17 C 2.707176 4.308819 3.795508 1.439917 2.918110 18 C 5.406831 4.977817 5.622090 4.151528 5.251661 19 C 3.884631 4.611259 4.551314 2.363328 4.157255 20 C 5.707262 5.984584 6.316386 4.447664 5.360521 21 C 5.224206 6.019889 6.024504 3.785547 5.220092 22 C 7.317570 6.190588 7.252197 6.321031 6.866164 23 C 7.637287 5.971877 7.274893 7.074392 6.959158 24 C 5.328497 4.075161 5.141200 4.708935 4.752758 25 C 6.312271 4.698729 5.941913 5.905041 5.601504 26 H 2.164524 3.965065 3.038305 3.356264 0.970641 27 H 4.192572 2.172576 2.593991 4.631575 5.095407 28 H 3.599181 2.185013 3.023230 2.761018 4.133297 29 H 7.533152 7.354132 7.959639 6.272784 7.131504 30 H 6.923755 7.714912 7.712575 5.403352 7.090046 31 H 9.608190 7.730626 9.136178 9.087569 8.898657 32 H 8.713941 6.718934 8.127606 8.459491 7.937092 33 H 3.160438 5.225521 4.468311 2.073139 3.495353 34 H 2.861824 4.414841 3.996634 2.090553 2.436883 35 H 6.149639 5.546268 6.257658 4.782529 6.188811 36 H 4.163640 4.816956 4.695474 2.566491 4.797271 37 H 5.313224 5.769860 6.023487 4.288608 4.687518 38 H 5.357297 6.622246 6.405572 4.051601 5.244143 39 H 4.269865 3.210679 4.123690 3.780143 3.706943 40 H 6.236957 4.489933 5.744915 6.104412 5.436327 6 7 8 9 10 6 O 0.000000 7 O 2.495347 0.000000 8 O 8.788730 6.604430 0.000000 9 O 8.194720 5.786778 2.786923 0.000000 10 O 5.291915 3.040517 3.616134 3.154642 0.000000 11 O 4.955410 4.751509 8.241508 7.126120 5.373001 12 O 2.590507 2.624232 6.912990 7.008280 3.877453 13 O 8.314004 6.268108 2.739072 4.452572 4.035916 14 N 7.638610 6.854923 6.563732 8.333800 6.205262 15 N 6.231462 4.353972 3.196342 4.348190 2.363611 16 N 7.646368 6.154024 4.512898 6.293864 4.724767 17 C 5.793223 4.040643 4.652575 3.669134 2.408861 18 C 6.391357 4.171237 2.499611 2.919861 1.428566 19 C 6.070240 3.861377 3.655435 2.390950 1.458024 20 C 7.507200 5.358205 1.391115 2.435744 2.333291 21 C 7.516215 5.270724 2.440432 1.415290 2.405326 22 C 7.400681 5.568237 3.295763 4.944452 3.656606 23 C 6.936253 5.826993 5.330968 6.993879 4.880377 24 C 5.366214 3.933490 4.309214 5.360865 2.729030 25 C 5.747622 4.775928 5.286751 6.635046 4.072592 26 H 5.056469 5.035530 7.524215 7.380641 5.120555 27 H 0.970876 2.680903 9.200227 8.315588 5.615079 28 H 3.388433 0.986299 5.621313 4.880422 2.069933 29 H 8.777882 6.604334 0.986326 3.313350 3.785823 30 H 9.119445 6.733042 2.912231 0.966535 4.046883 31 H 8.476872 7.597337 6.864199 8.722953 6.846093 32 H 7.351258 6.904127 7.345615 9.002940 6.626641 33 H 6.633803 4.946606 5.081755 3.779787 3.363385 34 H 5.969234 4.438295 4.488218 4.179267 2.661773 35 H 6.831099 4.476717 2.709588 2.703680 2.088950 36 H 6.115535 3.813748 4.342853 2.378633 2.077400 37 H 7.342169 5.441854 2.077375 3.363794 2.598865 38 H 8.151278 6.044030 2.862444 2.085052 3.286694 39 H 4.629704 3.278721 4.656266 5.302382 2.356621 40 H 5.388933 4.902909 6.224975 7.477737 4.705067 11 12 13 14 15 11 O 0.000000 12 O 4.827882 0.000000 13 O 9.321138 6.576418 0.000000 14 N 10.170414 5.757597 4.578147 0.000000 15 N 7.313712 4.323287 2.281686 4.054155 0.000000 16 N 9.509065 5.756271 2.294064 2.285997 2.386073 17 C 3.639350 4.535763 6.077451 8.110738 4.459590 18 C 6.724787 4.748419 2.645114 5.512746 1.464508 19 C 4.927990 4.853618 4.901712 7.552668 3.600783 20 C 6.890585 5.674271 3.117431 6.342987 2.531151 21 C 6.197013 6.046178 4.372696 7.709767 3.716616 22 C 8.740684 5.547546 1.238616 3.538890 1.429491 23 C 9.104021 4.955565 3.478326 1.356376 2.698104 24 C 6.793637 3.201967 3.522089 3.619791 1.361919 25 C 7.770781 3.584728 4.022522 2.413519 2.363963 26 H 2.718988 3.713120 8.457026 8.502692 6.320236 27 H 4.839835 3.423951 8.826190 8.478775 6.811023 28 H 4.892903 2.799356 5.391680 6.438935 3.506919 29 H 8.773393 6.918913 1.805147 5.897245 2.819648 30 H 7.731614 7.870435 4.916412 8.984302 5.076723 31 H 11.072007 6.693617 4.645177 1.009189 4.597518 32 H 10.142564 5.547446 5.480401 1.006891 4.660432 33 H 3.678237 5.545647 6.837860 9.142646 5.417829 34 H 3.892466 4.293478 5.948002 7.622948 4.230395 35 H 7.418321 5.488131 2.401662 5.863871 2.077994 36 H 5.044658 5.347264 5.418152 8.241383 4.295822 37 H 6.505393 5.268796 3.699961 6.156624 2.676352 38 H 6.162864 6.608249 5.200472 8.434712 4.563006 39 H 5.735236 2.364035 4.371824 4.534345 2.095983 40 H 7.653722 3.195451 5.103334 2.711319 3.344296 16 17 18 19 20 16 N 0.000000 17 C 6.821714 0.000000 18 C 3.687318 3.495901 0.000000 19 C 5.963588 1.511486 2.343992 0.000000 20 C 4.477731 3.342437 1.539843 2.397046 0.000000 21 C 5.862886 2.576581 2.363602 1.542904 1.541592 22 C 1.352504 5.774049 2.449954 4.781150 3.230864 23 C 1.326814 6.831545 4.158183 6.213186 5.022591 24 C 2.768994 4.505998 2.489545 4.049552 3.445542 25 C 2.424631 5.794792 3.729092 5.408440 4.629905 26 H 8.202972 3.807930 6.178123 5.107040 6.238031 27 H 8.341896 5.957943 6.799286 6.236149 7.902430 28 H 5.481183 3.407662 3.196877 3.008938 4.385069 29 H 3.740473 5.252355 2.442361 4.144233 1.928626 30 H 6.890736 4.280849 3.707976 3.184957 2.917131 31 H 2.443742 8.856034 6.012619 8.179177 6.820265 32 H 3.205086 8.418965 6.116687 7.997425 6.992571 33 H 7.773546 1.095728 4.331321 2.144750 3.914748 34 H 6.481132 1.092767 3.526199 2.166018 3.198925 35 H 3.855351 4.204842 1.095596 2.823829 2.177101 36 H 6.601478 2.146110 2.982306 1.094532 3.239305 37 H 4.580274 3.157081 2.131488 2.709524 1.106675 38 H 6.657703 2.666552 3.331481 2.216880 2.189449 39 H 3.848370 3.734658 2.685677 3.567661 3.541412 40 H 3.406572 6.163462 4.607453 6.004079 5.469528 21 22 23 24 25 21 C 0.000000 22 C 4.572844 0.000000 23 C 6.362977 2.323061 0.000000 24 C 4.506382 2.428016 2.375246 0.000000 25 C 5.813193 2.789301 1.429971 1.359492 0.000000 26 H 6.121125 7.677926 7.587865 5.494062 6.204124 27 H 7.737108 7.998662 7.724441 6.072306 6.565979 28 H 4.345516 4.758918 5.295965 3.274734 4.302051 29 H 3.143943 2.546624 4.708025 4.055734 4.886331 30 H 1.952588 5.543366 7.661838 6.125960 7.370896 31 H 8.221035 3.794074 2.030692 4.401624 3.312983 32 H 8.301097 4.372180 2.064212 3.963085 2.627113 33 H 2.831684 6.665501 7.852951 5.558221 6.851418 34 H 2.863563 5.536172 6.392256 4.112767 5.313849 35 H 2.715222 2.573906 4.552727 3.264287 4.369905 36 H 2.158810 5.398481 6.907501 4.806252 6.148309 37 H 2.157995 3.525527 4.886628 3.198605 4.317908 38 H 1.096625 5.408042 7.111971 5.234027 6.511030 39 H 4.308869 3.393293 3.380103 1.080296 2.134139 40 H 6.561875 3.870729 2.213808 2.120944 1.081631 26 27 28 29 30 26 H 0.000000 27 H 5.446686 0.000000 28 H 4.996164 3.645623 0.000000 29 H 7.986831 9.228251 5.634705 0.000000 30 H 7.979093 9.235051 5.828136 3.549244 0.000000 31 H 9.463782 9.287431 7.153183 6.100793 9.330930 32 H 8.387160 8.235307 6.614386 6.741498 9.694794 33 H 4.250435 6.696631 4.369819 5.805841 4.202391 34 H 3.282672 6.285819 3.795799 5.096486 4.722549 35 H 7.135965 7.154459 3.535120 2.452303 3.503812 36 H 5.734149 6.121826 3.068442 4.768812 3.203877 37 H 5.490746 7.815963 4.527577 2.621478 3.780326 38 H 6.061181 8.362900 5.166758 3.748379 2.171164 39 H 4.464791 5.315664 2.676878 4.609604 6.099251 40 H 5.902563 6.284840 4.612740 5.898333 8.231970 31 32 33 34 35 31 H 0.000000 32 H 1.733308 0.000000 33 H 9.868584 9.475312 0.000000 34 H 8.406222 7.902187 1.789693 0.000000 35 H 6.222420 6.539031 4.938742 4.433491 0.000000 36 H 8.827634 8.685857 2.492205 3.065678 3.108561 37 H 6.738396 6.716335 3.779100 2.660044 3.051436 38 H 8.972085 9.006663 2.568563 2.814968 3.779974 39 H 5.382722 4.722041 4.813882 3.330774 3.582466 40 H 3.709067 2.508817 7.227884 5.618621 5.311672 36 37 38 39 40 36 H 0.000000 37 H 3.739224 0.000000 38 H 2.833971 2.426035 0.000000 39 H 4.339576 3.160828 4.951996 0.000000 40 H 6.747455 5.024085 7.193126 2.470089 0.000000 Framework group C1[X(C9H15N3O11P2)] Deg. of freedom 114 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.483631 0.479347 -0.686493 2 15 0 -2.274554 -1.848631 0.708223 3 8 0 -3.513200 -0.871384 0.223697 4 8 0 -2.364155 1.314616 0.090289 5 8 0 -2.726007 0.104099 -2.058736 6 8 0 -3.098327 -2.974186 1.486833 7 8 0 -1.555185 -1.055404 1.891483 8 8 0 3.225053 2.763612 -0.595068 9 8 0 1.390500 3.875070 1.184263 10 8 0 0.339804 0.954389 0.620857 11 8 0 -4.832361 1.047608 -0.831439 12 8 0 -1.426844 -2.345908 -0.389902 13 8 0 4.360187 0.601507 0.645613 14 7 0 4.145222 -3.731524 -0.816598 15 7 0 2.312645 -0.226152 0.072336 16 7 0 4.267978 -1.590094 -0.026035 17 6 0 -1.391049 2.188053 -0.512648 18 6 0 1.759285 1.060571 0.500026 19 6 0 -0.240631 2.282568 0.463157 20 6 0 1.951294 2.211769 -0.504460 21 6 0 0.909220 3.215027 0.028513 22 6 0 3.722512 -0.383292 0.248486 23 6 0 3.521837 -2.558815 -0.541098 24 6 0 1.565737 -1.212126 -0.497582 25 6 0 2.130203 -2.403153 -0.830827 26 1 0 -3.349397 -0.204095 -2.735896 27 1 0 -3.724007 -2.612363 2.135069 28 1 0 -0.845651 -0.444745 1.580932 29 1 0 3.850352 2.123812 -0.179742 30 1 0 1.726990 4.743772 0.926730 31 1 0 5.097050 -3.839694 -0.499129 32 1 0 3.617941 -4.557485 -1.048101 33 1 0 -1.839453 3.178197 -0.651101 34 1 0 -1.066799 1.791762 -1.478026 35 1 0 2.217474 1.315982 1.461877 36 1 0 -0.608286 2.611268 1.440288 37 1 0 1.592945 1.831718 -1.480102 38 1 0 0.615035 3.928618 -0.750480 39 1 0 0.513672 -1.021359 -0.651877 40 1 0 1.527827 -3.187502 -1.268851 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2593903 0.1427977 0.1038759 413 basis functions, 808 primitive gaussians, 413 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2945.6026169943 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -2026.57100463 A.U. after 15 cycles Convg = 0.9669D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.022297655 RMS 0.002677183 Step number 26 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.30D+00 RLast= 3.54D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00344 0.00376 0.01084 0.01210 0.01525 Eigenvalues --- 0.01576 0.01883 0.02384 0.02570 0.02604 Eigenvalues --- 0.02625 0.02819 0.02880 0.03010 0.03244 Eigenvalues --- 0.03256 0.03422 0.03644 0.04076 0.04383 Eigenvalues --- 0.04774 0.05232 0.05394 0.05481 0.05520 Eigenvalues --- 0.05525 0.05649 0.05743 0.05787 0.06122 Eigenvalues --- 0.06967 0.07172 0.07427 0.07762 0.09155 Eigenvalues --- 0.10430 0.11085 0.11566 0.11675 0.13714 Eigenvalues --- 0.13995 0.14439 0.14825 0.15279 0.15530 Eigenvalues --- 0.15767 0.15977 0.15992 0.16001 0.16007 Eigenvalues --- 0.16016 0.16124 0.16396 0.16483 0.17308 Eigenvalues --- 0.17657 0.19372 0.19491 0.20266 0.21288 Eigenvalues --- 0.21701 0.21766 0.22529 0.22765 0.24455 Eigenvalues --- 0.24855 0.24988 0.25729 0.26421 0.26551 Eigenvalues --- 0.28577 0.28762 0.29516 0.32778 0.33856 Eigenvalues --- 0.34024 0.34252 0.34277 0.34336 0.34684 Eigenvalues --- 0.36761 0.39071 0.41261 0.42132 0.43931 Eigenvalues --- 0.44979 0.48671 0.49259 0.50415 0.51114 Eigenvalues --- 0.51526 0.52944 0.53435 0.55122 0.57158 Eigenvalues --- 0.60533 0.61083 0.61757 0.63935 0.66088 Eigenvalues --- 0.67591 0.73462 0.76819 0.77145 0.87520 Eigenvalues --- 0.92543 0.93467 0.94356 0.98225 0.99012 Eigenvalues --- 0.99797 1.00010 1.06957 1.650501000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.67354 -0.26049 0.49527 0.09168 Cosine: 0.919 > 0.710 Length: 0.459 GDIIS step was calculated using 4 of the last 26 vectors. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.608 Iteration 1 RMS(Cart)= 0.05841325 RMS(Int)= 0.00597494 Iteration 2 RMS(Cart)= 0.00602021 RMS(Int)= 0.00015777 Iteration 3 RMS(Cart)= 0.00014777 RMS(Int)= 0.00004722 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00004722 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.07845 -0.00639 0.00190 -0.00500 -0.00310 3.07535 R2 3.02019 -0.00122 -0.00102 0.00286 0.00184 3.02203 R3 3.04584 0.00034 -0.00180 0.00157 -0.00023 3.04560 R4 2.77925 0.00079 0.00033 -0.00025 0.00008 2.77933 R5 3.11892 -0.00299 -0.00358 0.00710 0.00351 3.12243 R6 3.01866 -0.00028 -0.00220 0.00138 -0.00082 3.01784 R7 3.01576 0.00307 0.00117 -0.00406 -0.00289 3.01287 R8 2.78488 0.00065 0.00139 -0.00094 0.00045 2.78533 R9 2.72105 -0.00307 -0.00275 0.00221 -0.00054 2.72051 R10 1.83425 0.00110 0.00207 -0.00186 0.00021 1.83445 R11 1.83469 0.00123 0.00202 -0.00193 0.00009 1.83478 R12 1.86383 -0.00178 0.00347 -0.00059 0.00289 1.86672 R13 2.62883 0.00050 -0.00496 0.00476 -0.00020 2.62862 R14 1.86389 -0.00128 0.00151 -0.00000 0.00151 1.86540 R15 2.67451 0.00109 0.00112 -0.00064 0.00048 2.67499 R16 1.82649 0.00064 -0.00043 0.00089 0.00046 1.82695 R17 2.69960 0.00047 0.00194 0.00146 0.00352 2.70312 R18 2.75527 0.00169 0.00432 -0.00006 0.00428 2.75955 R19 2.34064 0.00042 0.00109 0.00103 0.00212 2.34277 R20 2.56318 0.00093 0.00176 -0.00121 0.00055 2.56373 R21 1.90709 0.00087 0.00149 -0.00104 0.00044 1.90754 R22 1.90275 0.00084 0.00133 -0.00085 0.00047 1.90322 R23 2.76752 0.00104 0.00753 -0.01180 -0.00427 2.76325 R24 2.70135 0.00140 -0.00346 0.00242 -0.00105 2.70030 R25 2.57365 0.00003 0.00139 -0.00195 -0.00057 2.57309 R26 2.55586 0.00017 0.00330 -0.00500 -0.00169 2.55417 R27 2.50732 0.00059 -0.00031 0.00144 0.00114 2.50845 R28 2.85629 0.00301 0.00748 -0.00870 -0.00123 2.85507 R29 2.07063 0.00008 -0.00001 0.00011 0.00010 2.07073 R30 2.06503 0.00006 0.00027 -0.00025 0.00001 2.06504 R31 2.90988 0.00005 0.00298 -0.00714 -0.00415 2.90573 R32 2.07038 -0.00098 -0.00087 0.00029 -0.00058 2.06979 R33 2.91567 -0.00117 -0.00070 -0.00497 -0.00576 2.90990 R34 2.06837 -0.00017 -0.00059 0.00030 -0.00029 2.06808 R35 2.91319 0.00129 0.00201 -0.00062 0.00136 2.91455 R36 2.09131 -0.00003 0.00086 -0.00071 0.00015 2.09146 R37 2.07232 0.00051 -0.00032 0.00061 0.00028 2.07260 R38 2.70225 0.00065 0.00141 -0.00116 0.00026 2.70252 R39 2.56907 0.00047 -0.00008 0.00022 0.00014 2.56921 R40 2.04146 0.00110 0.00156 -0.00128 0.00028 2.04174 R41 2.04399 0.00078 0.00210 -0.00182 0.00028 2.04427 A1 1.74619 -0.01430 -0.01208 0.00428 -0.00781 1.73838 A2 1.86626 -0.00105 0.00305 -0.00165 0.00147 1.86773 A3 1.93777 0.00767 0.00307 0.00176 0.00483 1.94260 A4 1.77851 0.00153 -0.00505 0.00558 0.00051 1.77902 A5 2.08096 0.00462 0.00667 -0.00634 0.00031 2.08127 A6 2.02318 -0.00093 0.00215 -0.00249 -0.00036 2.02283 A7 1.74495 0.00201 0.00231 -0.00140 0.00090 1.74585 A8 1.83553 -0.00538 -0.00538 0.01037 0.00499 1.84052 A9 1.99626 0.00016 -0.00304 -0.00530 -0.00836 1.98790 A10 1.79393 0.00377 0.00406 -0.00676 -0.00269 1.79124 A11 2.00654 0.00035 -0.00024 0.00301 0.00278 2.00932 A12 2.04983 -0.00061 0.00250 0.00025 0.00276 2.05258 A13 2.26705 -0.02230 -0.02085 0.01529 -0.00556 2.26149 A14 2.19799 0.00812 0.02149 -0.01349 0.00800 2.20599 A15 1.94549 -0.00031 0.00272 -0.00664 -0.00391 1.94158 A16 1.97707 0.00028 0.00228 -0.00321 -0.00093 1.97613 A17 1.98075 -0.00180 -0.00007 0.00320 0.00312 1.98387 A18 1.87102 -0.00011 -0.00255 0.00033 -0.00223 1.86880 A19 1.89648 -0.00019 0.00369 -0.00513 -0.00144 1.89504 A20 1.89516 0.00065 0.00512 -0.00400 0.00113 1.89629 A21 2.05133 -0.00003 -0.00048 -0.00209 -0.00268 2.04865 A22 2.11210 -0.00002 0.00100 -0.00428 -0.00339 2.10871 A23 2.06952 0.00001 0.00077 -0.00379 -0.00313 2.06639 A24 2.01890 0.00243 -0.00302 -0.00620 -0.00909 2.00980 A25 2.15443 -0.00285 0.00169 0.00510 0.00692 2.16135 A26 2.10933 0.00044 0.00153 0.00034 0.00196 2.11129 A27 2.09839 -0.00026 -0.00183 0.00070 -0.00113 2.09726 A28 1.85664 -0.00831 -0.00431 -0.00585 -0.01016 1.84648 A29 1.90127 0.00397 0.00002 0.00328 0.00334 1.90460 A30 1.92887 0.00033 -0.00292 0.00199 -0.00095 1.92792 A31 1.91404 0.00334 0.00504 -0.00232 0.00272 1.91675 A32 1.94676 0.00172 0.00262 0.00025 0.00283 1.94959 A33 1.91506 -0.00109 -0.00052 0.00248 0.00196 1.91702 A34 1.91223 -0.00150 0.00565 -0.00187 0.00381 1.91604 A35 1.80765 -0.00063 0.00447 -0.00250 0.00206 1.80970 A36 1.93759 0.00081 -0.00558 0.00477 -0.00082 1.93676 A37 2.00339 0.00294 0.00169 -0.00485 -0.00307 2.00032 A38 1.87884 -0.00055 -0.00591 0.00367 -0.00228 1.87656 A39 1.92438 -0.00104 -0.00028 0.00082 0.00051 1.92489 A40 1.89216 0.00035 0.00401 -0.00611 -0.00199 1.89018 A41 1.85909 -0.00035 -0.00122 -0.00090 -0.00217 1.85692 A42 1.88676 -0.00067 -0.00341 0.00498 0.00154 1.88830 A43 2.00771 0.00033 0.00417 -0.00337 0.00085 2.00857 A44 1.91714 -0.00062 -0.00840 0.00758 -0.00086 1.91629 A45 1.89687 0.00090 0.00455 -0.00193 0.00263 1.89950 A46 2.04118 -0.00050 -0.00042 -0.00292 -0.00315 2.03804 A47 1.96416 -0.00006 0.00567 -0.00802 -0.00231 1.96185 A48 1.95552 -0.00005 -0.00522 0.00043 -0.00481 1.95071 A49 1.74845 0.00053 0.00452 -0.00026 0.00419 1.75264 A50 1.85248 0.00037 -0.00062 0.00424 0.00356 1.85604 A51 1.88536 -0.00023 -0.00361 0.00776 0.00414 1.88950 A52 1.88098 -0.00009 0.00748 -0.01947 -0.01208 1.86890 A53 1.93474 0.00003 -0.00288 0.00770 0.00506 1.93980 A54 1.94748 -0.00000 -0.00060 -0.00331 -0.00401 1.94348 A55 1.78018 0.00016 0.00533 0.00558 0.01074 1.79092 A56 1.97518 -0.00022 -0.00688 0.00750 0.00064 1.97582 A57 1.93824 0.00013 -0.00186 0.00243 0.00057 1.93880 A58 2.04864 0.00168 0.00487 -0.00762 -0.00277 2.04587 A59 2.17350 -0.00144 -0.00587 0.00924 0.00335 2.17685 A60 2.06104 -0.00024 0.00104 -0.00162 -0.00061 2.06042 A61 2.03940 -0.00044 -0.00057 -0.00020 -0.00077 2.03862 A62 2.09467 0.00007 -0.00011 0.00034 0.00022 2.09489 A63 2.14892 0.00037 0.00072 -0.00018 0.00055 2.14947 A64 2.10495 -0.00031 -0.00125 -0.00085 -0.00212 2.10284 A65 2.05558 -0.00045 -0.00098 0.00425 0.00327 2.05885 A66 2.12239 0.00075 0.00233 -0.00352 -0.00119 2.12121 A67 2.03731 -0.00002 0.00044 -0.00039 0.00006 2.03737 A68 2.14730 0.00005 -0.00108 0.00222 0.00114 2.14844 A69 2.09824 -0.00004 0.00064 -0.00187 -0.00123 2.09701 D1 -0.89795 0.00143 0.00056 0.01302 0.01356 -0.88439 D2 0.94921 -0.00245 -0.00855 0.02017 0.01164 0.96085 D3 -3.11153 0.00080 -0.00148 0.01702 0.01554 -3.09599 D4 2.51708 -0.00625 -0.01538 -0.01401 -0.02946 2.48762 D5 0.59983 -0.00143 -0.01401 -0.01498 -0.02891 0.57092 D6 -1.65230 -0.00488 -0.01714 -0.01197 -0.02910 -1.68140 D7 1.58011 0.00819 0.01261 0.03237 0.04496 1.62508 D8 -2.87903 -0.00709 -0.00149 0.03860 0.03711 -2.84192 D9 -0.59101 -0.00040 0.00454 0.03312 0.03768 -0.55333 D10 -3.09427 -0.00250 -0.00458 -0.01620 -0.02078 -3.11506 D11 1.33381 -0.00579 -0.00828 -0.01123 -0.01952 1.31429 D12 -0.94083 -0.00067 -0.00489 -0.01619 -0.02107 -0.96190 D13 -0.87951 0.00187 0.00377 -0.00669 -0.00292 -0.88243 D14 1.00896 -0.00225 -0.00019 0.00212 0.00192 1.01088 D15 -3.02573 0.00015 0.00605 -0.00084 0.00522 -3.02051 D16 -1.54433 0.00338 0.00738 0.11064 0.11801 -1.42632 D17 2.91991 0.00157 0.00517 0.11130 0.11644 3.03635 D18 0.69864 -0.00160 0.00034 0.11275 0.11313 0.81177 D19 -2.73700 0.00187 0.01636 -0.01632 0.00003 -2.73697 D20 1.48422 0.00042 0.01277 -0.01209 0.00068 1.48489 D21 -0.62100 -0.00097 0.01518 -0.01848 -0.00329 -0.62429 D22 0.29546 -0.00069 0.00436 -0.04906 -0.04468 0.25078 D23 2.30594 -0.00038 0.01447 -0.05752 -0.04309 2.26285 D24 -1.84852 -0.00076 0.01000 -0.05294 -0.04292 -1.89143 D25 -2.61509 -0.00306 0.10563 -0.34023 -0.23470 -2.84979 D26 1.73367 -0.00321 0.09681 -0.34024 -0.24334 1.49033 D27 -0.43643 -0.00340 0.10177 -0.34667 -0.24488 -0.68131 D28 -2.71333 -0.00162 0.01304 -0.01822 -0.00512 -2.71844 D29 -0.56797 0.00071 0.02078 -0.02637 -0.00557 -0.57354 D30 1.49702 -0.00048 0.02029 -0.02452 -0.00420 1.49282 D31 2.30966 -0.00017 -0.00538 0.02643 0.02109 2.33075 D32 0.13976 -0.00056 -0.01211 0.03462 0.02253 0.16229 D33 -1.89609 -0.00109 -0.01510 0.03486 0.01983 -1.87626 D34 0.14356 -0.00002 -0.00351 0.01412 0.01059 0.15415 D35 -3.01880 0.00008 -0.00125 0.01158 0.01031 -3.00849 D36 2.94519 -0.00012 0.00106 -0.01982 -0.01875 2.92645 D37 -0.21717 -0.00002 0.00331 -0.02236 -0.01902 -0.23619 D38 -2.86229 -0.00048 -0.02270 0.02795 0.00522 -2.85707 D39 1.39631 -0.00048 -0.03353 0.03541 0.00191 1.39822 D40 -0.75345 -0.00071 -0.02981 0.03486 0.00506 -0.74839 D41 0.31392 -0.00090 -0.04095 0.05287 0.01187 0.32579 D42 -1.71067 -0.00090 -0.05178 0.06032 0.00856 -1.70211 D43 2.42276 -0.00113 -0.04806 0.05977 0.01171 2.43446 D44 -0.09231 -0.00056 -0.00329 0.00471 0.00136 -0.09096 D45 3.04778 -0.00042 -0.00951 0.00339 -0.00613 3.04165 D46 3.01563 -0.00023 0.01449 -0.01940 -0.00497 3.01067 D47 -0.12745 -0.00008 0.00827 -0.02072 -0.01246 -0.13991 D48 -3.10149 0.00049 0.01027 -0.01101 -0.00080 -3.10228 D49 0.01616 0.00005 0.01406 -0.01636 -0.00233 0.01383 D50 0.07645 0.00001 -0.00883 0.01527 0.00642 0.08287 D51 -3.08909 -0.00042 -0.00505 0.00992 0.00488 -3.08420 D52 -3.05442 0.00021 -0.00941 0.01149 0.00197 -3.05244 D53 0.08879 0.00005 -0.00284 0.01293 0.01009 0.09887 D54 3.11725 0.00006 0.00023 -0.00300 -0.00278 3.11447 D55 -0.00287 -0.00004 -0.00209 -0.00038 -0.00249 -0.00536 D56 1.09386 -0.00346 0.01578 -0.01101 0.00485 1.09871 D57 -3.11079 -0.00345 0.01997 -0.01872 0.00120 -3.10959 D58 -0.96432 -0.00251 0.02237 -0.01775 0.00464 -0.95968 D59 -3.13581 -0.00166 0.01607 -0.01160 0.00453 -3.13128 D60 -1.05727 -0.00165 0.02026 -0.01930 0.00088 -1.05639 D61 1.08920 -0.00071 0.02266 -0.01833 0.00431 1.09352 D62 -1.01065 0.00040 0.02061 -0.00988 0.01079 -0.99986 D63 1.06789 0.00041 0.02480 -0.01759 0.00714 1.07502 D64 -3.06883 0.00135 0.02719 -0.01662 0.01057 -3.05825 D65 2.88648 -0.00063 -0.01172 -0.00569 -0.01737 2.86911 D66 0.75924 -0.00067 -0.02185 0.00598 -0.01582 0.74342 D67 -1.20049 -0.00074 -0.01946 -0.00368 -0.02309 -1.22358 D68 -1.31282 -0.00130 -0.00074 -0.01225 -0.01299 -1.32581 D69 2.84313 -0.00135 -0.01086 -0.00059 -0.01144 2.83169 D70 0.88340 -0.00142 -0.00847 -0.01024 -0.01871 0.86469 D71 0.81236 -0.00072 -0.00753 -0.01027 -0.01780 0.79456 D72 -1.31488 -0.00077 -0.01765 0.00139 -0.01624 -1.33112 D73 3.00857 -0.00084 -0.01526 -0.00826 -0.02352 2.98506 D74 -1.69637 0.00011 -0.00361 -0.03286 -0.03635 -1.73272 D75 0.34148 0.00018 -0.00120 -0.02939 -0.03057 0.31091 D76 2.42484 0.00033 -0.00352 -0.01946 -0.02296 2.40188 D77 2.48997 -0.00028 -0.01047 -0.02243 -0.03282 2.45715 D78 -1.75536 -0.00021 -0.00806 -0.01896 -0.02705 -1.78241 D79 0.32800 -0.00006 -0.01037 -0.00903 -0.01943 0.30856 D80 0.33271 -0.00041 -0.00598 -0.02848 -0.03437 0.29833 D81 2.37057 -0.00034 -0.00357 -0.02501 -0.02860 2.34196 D82 -1.82926 -0.00019 -0.00589 -0.01508 -0.02099 -1.85025 D83 -0.83451 0.00008 0.01719 0.00431 0.02156 -0.81294 D84 -2.83309 0.00009 0.00710 0.02059 0.02775 -2.80534 D85 1.34085 0.00019 0.01301 0.00743 0.02048 1.36134 D86 1.34654 -0.00021 0.02264 -0.00343 0.01926 1.36580 D87 -0.65205 -0.00020 0.01254 0.01285 0.02546 -0.62660 D88 -2.76129 -0.00010 0.01846 -0.00031 0.01819 -2.74310 D89 -3.00250 0.00035 0.02267 0.00357 0.02627 -2.97623 D90 1.28210 0.00036 0.01258 0.01985 0.03246 1.31456 D91 -0.82714 0.00046 0.01849 0.00668 0.02519 -0.80195 D92 3.11425 -0.00013 -0.00060 -0.00273 -0.00333 3.11092 D93 0.00035 0.00018 -0.00099 -0.00097 -0.00196 -0.00160 D94 -0.04947 -0.00003 0.00178 -0.00544 -0.00364 -0.05311 D95 3.11982 0.00028 0.00140 -0.00368 -0.00227 3.11755 D96 0.01004 0.00003 0.00384 -0.00238 0.00147 0.01151 D97 3.12476 -0.00027 0.00418 -0.00402 0.00018 3.12494 D98 -3.10668 0.00050 -0.00006 0.00307 0.00300 -3.10367 D99 0.00804 0.00020 0.00028 0.00143 0.00172 0.00975 Item Value Threshold Converged? Maximum Force 0.022298 0.002500 NO RMS Force 0.002677 0.001667 NO Maximum Displacement 0.274269 0.010000 NO RMS Displacement 0.059787 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.967286 0.000000 3 O 1.627404 1.652320 0.000000 4 O 1.599191 3.201020 2.464562 0.000000 5 O 1.611664 3.417774 2.603984 2.494084 0.000000 6 O 4.098152 1.596971 2.489903 4.544496 4.718625 7 O 3.557170 1.594343 2.583801 3.049992 4.270878 8 O 7.118873 7.211512 7.676641 5.824185 6.749016 9 O 6.203608 6.731547 6.841016 4.643363 6.452063 10 O 4.057656 3.742521 4.231568 2.769430 4.172220 11 O 1.470757 4.161569 2.559427 2.649317 2.613677 12 O 3.500709 1.473934 2.622192 3.791819 3.233809 13 O 7.956580 6.965475 7.963833 6.769867 7.653171 14 N 8.763346 6.822887 8.240648 8.317950 8.064190 15 N 5.903710 4.817086 5.826271 4.932613 5.536572 16 N 8.076670 6.510169 7.788366 7.253228 7.557506 17 C 2.713289 4.263167 3.780737 1.439632 2.918751 18 C 5.410053 4.880639 5.575669 4.149453 5.288761 19 C 3.879402 4.542071 4.517136 2.353569 4.163716 20 C 5.736474 5.905859 6.295542 4.461956 5.416614 21 C 5.223343 5.938976 5.988839 3.775774 5.229604 22 C 7.332158 6.097978 7.210818 6.323301 6.930341 23 C 7.678037 5.918337 7.265121 7.101055 7.047427 24 C 5.365538 4.018863 5.133086 4.740213 4.821834 25 C 6.362766 4.665865 5.949740 5.944335 5.688449 26 H 2.161854 3.997135 3.056901 3.351764 0.970750 27 H 4.189995 2.171600 2.596338 4.602838 5.101284 28 H 3.514072 2.186819 2.974989 2.637225 4.073843 29 H 7.556336 7.260690 7.923812 6.269810 7.209514 30 H 6.979617 7.643014 7.717839 5.452129 7.132381 31 H 9.646771 7.675138 9.120814 9.108895 8.992700 32 H 8.765960 6.692636 8.134343 8.495141 8.035571 33 H 3.170020 5.192112 4.465646 2.075330 3.485929 34 H 2.870926 4.355938 3.975492 2.089640 2.441528 35 H 6.135478 5.436079 6.192960 4.766516 6.213258 36 H 4.148839 4.755228 4.659014 2.551552 4.795050 37 H 5.386616 5.723929 6.043861 4.342875 4.781992 38 H 5.360751 6.545078 6.377200 4.044937 5.243257 39 H 4.313945 3.171849 4.130143 3.825204 3.767089 40 H 6.301415 4.492652 5.777091 6.156304 5.528896 6 7 8 9 10 6 O 0.000000 7 O 2.491127 0.000000 8 O 8.676637 6.461722 0.000000 9 O 8.090658 5.669954 2.781207 0.000000 10 O 5.181212 2.911516 3.614138 3.164013 0.000000 11 O 4.964204 4.746175 8.287698 7.102420 5.364147 12 O 2.592623 2.625297 6.858174 6.953243 3.815628 13 O 8.156450 6.105984 2.718171 4.456094 4.022824 14 N 7.547312 6.784282 6.554442 8.348517 6.211581 15 N 6.103719 4.221924 3.193597 4.367536 2.366439 16 N 7.513340 6.031697 4.501530 6.306483 4.724256 17 C 5.748753 3.972574 4.675492 3.648570 2.408424 18 C 6.263082 4.026478 2.495208 2.941185 1.430428 19 C 5.989033 3.759635 3.655463 2.378094 1.460289 20 C 7.407344 5.228779 1.391008 2.440778 2.334836 21 C 7.422013 5.151926 2.439079 1.415543 2.402683 22 C 7.259476 5.427495 3.283147 4.957629 3.653511 23 C 6.832475 5.739758 5.321757 7.008819 4.885896 24 C 5.277526 3.852667 4.306215 5.379705 2.742409 25 C 5.675048 4.719669 5.280514 6.652591 4.085296 26 H 5.102646 5.048854 7.602088 7.370405 5.136329 27 H 0.970923 2.676503 9.079767 8.200284 5.498883 28 H 3.395153 0.987827 5.490230 4.736362 1.929492 29 H 8.644979 6.441556 0.987127 3.285104 3.773640 30 H 9.030580 6.621946 2.730623 0.966781 4.023885 31 H 8.361974 7.505688 6.853760 8.734088 6.845800 32 H 7.274265 6.851579 7.338607 9.016938 6.631891 33 H 6.605766 4.892364 5.104375 3.751786 3.364975 34 H 5.915666 4.356849 4.535362 4.172662 2.657980 35 H 6.677979 4.318619 2.698482 2.740600 2.089761 36 H 6.035699 3.726157 4.325739 2.357018 2.080375 37 H 7.282679 5.346864 2.074034 3.368010 2.615420 38 H 8.069421 5.933605 2.870586 2.082612 3.278604 39 H 4.569770 3.231676 4.658634 5.324668 2.379838 40 H 5.358311 4.889540 6.219254 7.495600 4.721322 11 12 13 14 15 11 O 0.000000 12 O 4.825237 0.000000 13 O 9.322561 6.520299 0.000000 14 N 10.221807 5.762718 4.580354 0.000000 15 N 7.332104 4.268743 2.280223 4.051936 0.000000 16 N 9.537379 5.727121 2.296254 2.286215 2.384394 17 C 3.657776 4.492168 6.076849 8.138367 4.474335 18 C 6.731858 4.685264 2.629140 5.507303 1.462247 19 C 4.928785 4.802202 4.885204 7.561990 3.605875 20 C 6.933636 5.615258 3.097724 6.332802 2.524913 21 C 6.209403 5.978684 4.358201 7.703357 3.713808 22 C 8.757485 5.501407 1.239739 3.537894 1.428937 23 C 9.147105 4.944100 3.479864 1.356669 2.695643 24 C 6.832948 3.166366 3.521731 3.620329 1.361618 25 C 7.823675 3.579927 4.022846 2.414046 2.362337 26 H 2.706018 3.744305 8.526337 8.635345 6.391163 27 H 4.847037 3.424962 8.652804 8.378516 6.677657 28 H 4.799829 2.836813 5.310743 6.492065 3.456242 29 H 8.805112 6.872499 1.785380 5.913113 2.828439 30 H 7.823753 7.791752 4.732619 8.841290 4.967629 31 H 11.112565 6.689555 4.646330 1.009425 4.592833 32 H 10.197375 5.562943 5.480364 1.007142 4.655636 33 H 3.706140 5.506688 6.835011 9.168033 5.431216 34 H 3.921431 4.229717 5.967019 7.655933 4.250784 35 H 7.403458 5.422884 2.375436 5.850517 2.074136 36 H 5.029050 5.307327 5.384124 8.243934 4.294319 37 H 6.598577 5.226923 3.674809 6.139620 2.665486 38 H 6.189179 6.531239 5.187504 8.419325 4.553012 39 H 5.780917 2.322118 4.371920 4.534342 2.097866 40 H 7.721064 3.219562 5.103664 2.713038 3.342735 16 17 18 19 20 16 N 0.000000 17 C 6.839294 0.000000 18 C 3.678542 3.506434 0.000000 19 C 5.963959 1.510837 2.348293 0.000000 20 C 4.465551 3.367287 1.537645 2.405619 0.000000 21 C 5.855148 2.574152 2.366606 1.539855 1.542312 22 C 1.351608 5.785346 2.440542 4.777858 3.217157 23 C 1.327417 6.855877 4.152710 6.221164 5.011952 24 C 2.770257 4.530287 2.491876 4.065076 3.439693 25 C 2.425636 5.823648 3.728689 5.424287 4.621807 26 H 8.308796 3.800647 6.222406 5.109164 6.299452 27 H 8.197231 5.913459 6.663473 6.149861 7.798503 28 H 5.474028 3.258725 3.085021 2.848468 4.253088 29 H 3.748939 5.266609 2.428670 4.127745 1.927597 30 H 6.733351 4.335109 3.622607 3.213152 2.809777 31 H 2.441768 8.878407 6.002558 8.181670 6.808485 32 H 3.203309 8.447673 6.110021 8.007660 6.983702 33 H 7.788815 1.095781 4.342026 2.146194 3.939439 34 H 6.511032 1.092773 3.543806 2.167458 3.238443 35 H 3.837306 4.208758 1.095288 2.825074 2.175301 36 H 6.589893 2.144806 2.978269 1.094381 3.237861 37 H 4.561045 3.215192 2.132366 2.741212 1.106752 38 H 6.645188 2.661820 3.330610 2.214730 2.190605 39 H 3.849817 3.763939 2.695096 3.593245 3.541721 40 H 3.408061 6.196505 4.608808 6.024627 5.462225 21 22 23 24 25 21 C 0.000000 22 C 4.564786 0.000000 23 C 6.356286 2.322051 0.000000 24 C 4.502878 2.428617 2.375470 0.000000 25 C 5.808384 2.788868 1.430111 1.359567 0.000000 26 H 6.127010 7.761689 7.705804 5.581532 6.318233 27 H 7.639725 7.846153 7.613465 5.984351 6.492329 28 H 4.186832 4.713929 5.328207 3.287186 4.354455 29 H 3.128541 2.548446 4.722413 4.070506 4.903125 30 H 1.952034 5.389201 7.525248 6.039242 7.266532 31 H 8.212433 3.791115 2.029542 4.400248 3.312185 32 H 8.294721 4.369103 2.062760 3.961517 2.626461 33 H 2.831990 6.674740 7.874870 5.579899 6.877565 34 H 2.867383 5.560637 6.421931 4.131871 5.339067 35 H 2.727710 2.557472 4.540663 3.266407 4.366878 36 H 2.157972 5.382948 6.908969 4.822591 6.164176 37 H 2.161789 3.504616 4.869052 3.188169 4.303800 38 H 1.096775 5.396335 7.096402 5.217708 6.493331 39 H 4.309996 3.394834 3.380029 1.080444 2.133635 40 H 6.557388 3.870403 2.214729 2.120396 1.081779 26 27 28 29 30 26 H 0.000000 27 H 5.486392 0.000000 28 H 4.956329 3.631406 0.000000 29 H 8.080037 9.079564 5.507897 0.000000 30 H 8.018859 9.154481 5.678008 3.329142 0.000000 31 H 9.593658 9.159542 7.190869 6.113345 9.172107 32 H 8.523865 8.150438 6.685200 6.758871 9.563266 33 H 4.226645 6.671045 4.222817 5.816797 4.293619 34 H 3.283738 6.235293 3.652473 5.144750 4.758769 35 H 7.166457 6.987846 3.426310 2.410721 3.417345 36 H 5.724919 6.032870 2.918905 4.724090 3.263152 37 H 5.591623 7.758479 4.424087 2.632796 3.693914 38 H 6.053590 8.283265 5.001684 3.747469 2.221653 39 H 4.537906 5.261876 2.701238 4.626198 6.050036 40 H 6.026388 6.254884 4.698924 5.916858 8.141400 31 32 33 34 35 31 H 0.000000 32 H 1.732110 0.000000 33 H 9.889071 9.502529 0.000000 34 H 8.438861 7.933464 1.790975 0.000000 35 H 6.201673 6.523932 4.944571 4.446603 0.000000 36 H 8.819129 8.690922 2.494779 3.065726 3.097871 37 H 6.720755 6.703290 3.834560 2.733286 3.050667 38 H 8.957588 8.990903 2.570869 2.810931 3.791803 39 H 5.380924 4.719782 4.840227 3.342413 3.594009 40 H 3.710044 2.510845 7.258318 5.641492 5.311602 36 37 38 39 40 36 H 0.000000 37 H 3.763475 0.000000 38 H 2.841141 2.423087 0.000000 39 H 4.372440 3.159562 4.937003 0.000000 40 H 6.772396 5.011413 7.173164 2.468077 0.000000 Framework group C1[X(C9H15N3O11P2)] Deg. of freedom 114 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.530457 0.405666 -0.646865 2 15 0 -2.174101 -1.863132 0.701333 3 8 0 -3.474727 -0.944756 0.259612 4 8 0 -2.408508 1.271095 0.094535 5 8 0 -2.813897 0.062298 -2.049042 6 8 0 -2.912806 -3.011140 1.530011 7 8 0 -1.434133 -1.030794 1.842206 8 8 0 3.169419 2.810590 -0.567137 9 8 0 1.269309 3.904054 1.144305 10 8 0 0.297199 0.945085 0.587090 11 8 0 -4.900776 0.932077 -0.737659 12 8 0 -1.362727 -2.334969 -0.435120 13 8 0 4.310290 0.680478 0.677649 14 7 0 4.235139 -3.652212 -0.806192 15 7 0 2.299977 -0.198399 0.056657 16 7 0 4.288493 -1.512824 -0.001858 17 6 0 -1.459757 2.155135 -0.530673 18 6 0 1.718019 1.073578 0.482764 19 6 0 -0.303637 2.267374 0.435463 20 6 0 1.906659 2.229692 -0.513313 21 6 0 0.829113 3.211094 -0.008863 22 6 0 3.709003 -0.320312 0.260726 23 6 0 3.577624 -2.495427 -0.541481 24 6 0 1.589559 -1.195252 -0.539661 25 6 0 2.190833 -2.369760 -0.867419 26 1 0 -3.460151 -0.228973 -2.712271 27 1 0 -3.522039 -2.666141 2.202694 28 1 0 -0.840670 -0.321895 1.494258 29 1 0 3.788890 2.201418 -0.098537 30 1 0 1.779994 4.675552 0.863847 31 1 0 5.177257 -3.741510 -0.454942 32 1 0 3.729508 -4.491335 -1.039740 33 1 0 -1.923382 3.138018 -0.671133 34 1 0 -1.142112 1.753577 -1.496077 35 1 0 2.160483 1.330626 1.451169 36 1 0 -0.669221 2.590890 1.414929 37 1 0 1.589658 1.844449 -1.501239 38 1 0 0.526543 3.906315 -0.801349 39 1 0 0.536958 -1.029986 -0.718758 40 1 0 1.617726 -3.163855 -1.326991 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2622113 0.1435469 0.1044687 413 basis functions, 808 primitive gaussians, 413 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2953.1926550563 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -2026.57440465 A.U. after 12 cycles Convg = 0.7984D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010638503 RMS 0.001659927 Step number 27 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 5.00D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00171 0.00373 0.01030 0.01265 0.01526 Eigenvalues --- 0.01843 0.01891 0.02399 0.02579 0.02606 Eigenvalues --- 0.02629 0.02824 0.02883 0.03044 0.03244 Eigenvalues --- 0.03257 0.03459 0.03716 0.04075 0.04388 Eigenvalues --- 0.04830 0.05231 0.05399 0.05494 0.05523 Eigenvalues --- 0.05534 0.05653 0.05749 0.05809 0.06229 Eigenvalues --- 0.06947 0.07161 0.07404 0.07801 0.09189 Eigenvalues --- 0.10549 0.11083 0.11532 0.11805 0.13793 Eigenvalues --- 0.13966 0.14461 0.14834 0.15318 0.15618 Eigenvalues --- 0.15772 0.15989 0.15994 0.16001 0.16015 Eigenvalues --- 0.16098 0.16132 0.16374 0.16494 0.17457 Eigenvalues --- 0.17688 0.19459 0.19577 0.20621 0.21327 Eigenvalues --- 0.21714 0.21752 0.22547 0.22801 0.24512 Eigenvalues --- 0.24854 0.24991 0.25751 0.26443 0.26921 Eigenvalues --- 0.28672 0.29390 0.29690 0.33418 0.34014 Eigenvalues --- 0.34023 0.34238 0.34282 0.34385 0.34751 Eigenvalues --- 0.38547 0.41106 0.41356 0.42812 0.44002 Eigenvalues --- 0.46297 0.48857 0.49355 0.50481 0.51126 Eigenvalues --- 0.51562 0.53268 0.54005 0.55240 0.58096 Eigenvalues --- 0.61082 0.61381 0.62721 0.65994 0.67497 Eigenvalues --- 0.73460 0.75599 0.77133 0.79659 0.87528 Eigenvalues --- 0.92613 0.93476 0.94477 0.98227 0.99553 Eigenvalues --- 0.99966 1.01343 1.08903 1.650661000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.181 < 0.620 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.73812 -1.25717 -0.00955 0.37268 0.15592 Cosine: 0.952 > 0.670 Length: 0.638 GDIIS step was calculated using 5 of the last 27 vectors. Maximum step size ( 0.707) exceeded in Quadratic search. -- Step size scaled by 0.370 Iteration 1 RMS(Cart)= 0.05437336 RMS(Int)= 0.02069944 Iteration 2 RMS(Cart)= 0.02046287 RMS(Int)= 0.00173741 Iteration 3 RMS(Cart)= 0.00173147 RMS(Int)= 0.00007097 Iteration 4 RMS(Cart)= 0.00000711 RMS(Int)= 0.00007085 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007085 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.07535 -0.00410 0.00085 -0.00471 -0.00386 3.07149 R2 3.02203 0.00011 0.00002 0.00302 0.00304 3.02508 R3 3.04560 0.00044 -0.00076 0.00212 0.00136 3.04696 R4 2.77933 0.00057 0.00021 -0.00025 -0.00004 2.77929 R5 3.12243 -0.00117 -0.00087 0.00673 0.00586 3.12829 R6 3.01784 -0.00006 -0.00108 0.00191 0.00083 3.01867 R7 3.01287 0.00211 0.00029 -0.00285 -0.00256 3.01031 R8 2.78533 0.00064 0.00090 -0.00116 -0.00025 2.78508 R9 2.72051 -0.00140 -0.00139 0.00312 0.00174 2.72225 R10 1.83445 0.00105 0.00118 -0.00164 -0.00045 1.83400 R11 1.83478 0.00107 0.00114 -0.00174 -0.00060 1.83418 R12 1.86672 -0.00060 0.00302 -0.00167 0.00135 1.86807 R13 2.62862 0.00163 -0.00270 0.00673 0.00402 2.63265 R14 1.86540 -0.00123 0.00086 -0.00017 0.00070 1.86610 R15 2.67499 -0.00017 0.00114 -0.00285 -0.00171 2.67328 R16 1.82695 0.00183 -0.00015 0.00247 0.00232 1.82927 R17 2.70312 -0.00013 0.00202 -0.00123 0.00096 2.70408 R18 2.75955 0.00007 0.00360 -0.00230 0.00131 2.76086 R19 2.34277 -0.00023 0.00090 0.00078 0.00168 2.34445 R20 2.56373 0.00096 0.00106 -0.00110 -0.00004 2.56369 R21 1.90754 0.00079 0.00089 -0.00092 -0.00003 1.90751 R22 1.90322 0.00078 0.00083 -0.00073 0.00009 1.90332 R23 2.76325 0.00208 0.00341 -0.01033 -0.00691 2.75633 R24 2.70030 0.00255 -0.00149 0.00324 0.00174 2.70204 R25 2.57309 -0.00003 0.00063 -0.00190 -0.00127 2.57181 R26 2.55417 0.00012 0.00140 -0.00473 -0.00333 2.55084 R27 2.50845 0.00015 -0.00006 0.00120 0.00115 2.50960 R28 2.85507 0.00320 0.00477 -0.00704 -0.00227 2.85279 R29 2.07073 -0.00009 0.00001 -0.00010 -0.00009 2.07064 R30 2.06504 0.00007 0.00013 -0.00046 -0.00033 2.06471 R31 2.90573 0.00161 0.00128 -0.00556 -0.00424 2.90149 R32 2.06979 -0.00096 -0.00087 0.00030 -0.00057 2.06923 R33 2.90990 -0.00125 -0.00140 -0.00451 -0.00606 2.90384 R34 2.06808 -0.00013 -0.00052 0.00050 -0.00002 2.06806 R35 2.91455 0.00030 0.00164 -0.00138 0.00019 2.91474 R36 2.09146 -0.00042 0.00043 -0.00146 -0.00103 2.09043 R37 2.07260 0.00118 -0.00002 0.00200 0.00198 2.07458 R38 2.70252 0.00020 0.00083 -0.00110 -0.00027 2.70225 R39 2.56921 0.00063 0.00009 0.00049 0.00058 2.56979 R40 2.04174 0.00104 0.00092 -0.00114 -0.00022 2.04152 R41 2.04427 0.00065 0.00119 -0.00166 -0.00046 2.04380 A1 1.73838 -0.00625 -0.00610 0.00292 -0.00318 1.73520 A2 1.86773 -0.00146 0.00205 -0.00295 -0.00088 1.86685 A3 1.94260 0.00456 0.00230 0.00137 0.00367 1.94626 A4 1.77902 0.00102 -0.00347 0.00674 0.00327 1.78228 A5 2.08127 0.00145 0.00315 -0.00546 -0.00231 2.07896 A6 2.02283 -0.00054 0.00095 -0.00185 -0.00091 2.02192 A7 1.74585 0.00008 0.00075 -0.00102 -0.00028 1.74558 A8 1.84052 -0.00163 -0.00106 0.00648 0.00541 1.84593 A9 1.98790 0.00033 -0.00344 -0.00158 -0.00502 1.98288 A10 1.79124 0.00275 0.00130 -0.00458 -0.00327 1.78796 A11 2.00932 -0.00037 -0.00003 0.00208 0.00206 2.01138 A12 2.05258 -0.00092 0.00252 -0.00124 0.00128 2.05387 A13 2.26149 -0.01064 -0.01212 0.01714 0.00502 2.26652 A14 2.20599 0.00398 0.01209 -0.01569 -0.00359 2.20239 A15 1.94158 -0.00008 0.00048 -0.00544 -0.00495 1.93663 A16 1.97613 -0.00001 0.00079 -0.00348 -0.00270 1.97344 A17 1.98387 -0.00129 0.00095 0.00366 0.00461 1.98848 A18 1.86880 0.00004 -0.00181 0.00033 -0.00149 1.86731 A19 1.89504 -0.00260 0.00194 -0.01453 -0.01259 1.88246 A20 1.89629 0.00101 0.00304 -0.00382 -0.00100 1.89529 A21 2.04865 -0.00004 -0.00086 -0.00189 -0.00286 2.04579 A22 2.10871 0.00003 -0.00016 -0.00355 -0.00382 2.10489 A23 2.06639 0.00001 -0.00027 -0.00341 -0.00380 2.06259 A24 2.00980 0.00450 -0.00296 -0.00474 -0.00761 2.00220 A25 2.16135 -0.00421 0.00187 0.00415 0.00611 2.16746 A26 2.11129 -0.00027 0.00107 -0.00019 0.00094 2.11223 A27 2.09726 -0.00002 -0.00112 0.00070 -0.00041 2.09685 A28 1.84648 -0.00351 -0.00239 -0.00214 -0.00453 1.84195 A29 1.90460 0.00251 0.00027 0.00325 0.00356 1.90816 A30 1.92792 -0.00105 -0.00257 0.00017 -0.00241 1.92551 A31 1.91675 0.00118 0.00260 -0.00015 0.00246 1.91921 A32 1.94959 0.00145 0.00213 -0.00307 -0.00097 1.94862 A33 1.91702 -0.00059 -0.00013 0.00193 0.00180 1.91882 A34 1.91604 -0.00151 0.00459 -0.00260 0.00204 1.91808 A35 1.80970 -0.00144 0.00199 0.00042 0.00236 1.81207 A36 1.93676 0.00085 -0.00313 0.00483 0.00173 1.93850 A37 2.00032 0.00397 0.00068 -0.00489 -0.00412 1.99621 A38 1.87656 -0.00105 -0.00390 0.00321 -0.00073 1.87582 A39 1.92489 -0.00079 -0.00017 -0.00083 -0.00104 1.92385 A40 1.89018 0.00060 0.00276 -0.00809 -0.00516 1.88502 A41 1.85692 0.00011 -0.00105 0.00166 0.00033 1.85725 A42 1.88830 -0.00106 -0.00239 0.00422 0.00186 1.89016 A43 2.00857 0.00003 0.00226 -0.00393 -0.00154 2.00703 A44 1.91629 -0.00053 -0.00471 0.00787 0.00308 1.91936 A45 1.89950 0.00078 0.00293 -0.00149 0.00147 1.90097 A46 2.03804 -0.00010 -0.00090 -0.00601 -0.00668 2.03136 A47 1.96185 -0.00054 0.00249 -0.01023 -0.00764 1.95421 A48 1.95071 -0.00009 -0.00404 0.00024 -0.00383 1.94688 A49 1.75264 0.00054 0.00341 0.00337 0.00648 1.75912 A50 1.85604 0.00046 0.00007 0.00704 0.00703 1.86306 A51 1.88950 -0.00018 -0.00043 0.00738 0.00694 1.89644 A52 1.86890 0.00056 0.00242 -0.01642 -0.01400 1.85490 A53 1.93980 -0.00047 -0.00071 0.00358 0.00312 1.94292 A54 1.94348 0.00015 -0.00057 -0.00252 -0.00323 1.94025 A55 1.79092 -0.00025 0.00440 0.00674 0.01073 1.80164 A56 1.97582 -0.00028 -0.00429 0.00720 0.00304 1.97886 A57 1.93880 0.00025 -0.00088 0.00167 0.00089 1.93969 A58 2.04587 0.00322 0.00295 -0.00580 -0.00285 2.04302 A59 2.17685 -0.00308 -0.00342 0.00707 0.00365 2.18050 A60 2.06042 -0.00013 0.00046 -0.00128 -0.00084 2.05958 A61 2.03862 -0.00037 -0.00046 -0.00018 -0.00065 2.03798 A62 2.09489 0.00009 0.00003 0.00033 0.00037 2.09526 A63 2.14947 0.00028 0.00045 -0.00022 0.00024 2.14970 A64 2.10284 -0.00004 -0.00113 -0.00055 -0.00169 2.10114 A65 2.05885 -0.00078 0.00003 0.00249 0.00253 2.06138 A66 2.12121 0.00081 0.00110 -0.00198 -0.00087 2.12034 A67 2.03737 0.00021 0.00040 -0.00027 0.00013 2.03750 A68 2.14844 -0.00028 -0.00061 0.00150 0.00089 2.14934 A69 2.09701 0.00006 0.00020 -0.00126 -0.00106 2.09595 D1 -0.88439 -0.00120 0.00143 0.00872 0.01014 -0.87425 D2 0.96085 -0.00276 -0.00401 0.01628 0.01227 0.97313 D3 -3.09599 -0.00138 0.00028 0.01271 0.01299 -3.08299 D4 2.48762 -0.00474 -0.01587 -0.00556 -0.02146 2.46616 D5 0.57092 -0.00168 -0.01546 -0.00501 -0.02045 0.55047 D6 -1.68140 -0.00291 -0.01591 -0.00455 -0.02046 -1.70186 D7 1.62508 0.00393 0.01532 0.02498 0.04030 1.66537 D8 -2.84192 -0.00291 0.00801 0.02977 0.03778 -2.80414 D9 -0.55333 -0.00053 0.00994 0.02687 0.03681 -0.51652 D10 -3.11506 -0.00169 -0.00672 -0.01553 -0.02225 -3.13731 D11 1.31429 -0.00423 -0.00808 -0.01200 -0.02008 1.29420 D12 -0.96190 -0.00192 -0.00801 -0.01448 -0.02247 -0.98437 D13 -0.88243 0.00025 0.00101 -0.00533 -0.00432 -0.88675 D14 1.01088 -0.00074 0.00045 0.00002 0.00046 1.01134 D15 -3.02051 -0.00002 0.00470 -0.00378 0.00092 -3.01959 D16 -1.42632 0.00008 0.02753 0.08326 0.11078 -1.31554 D17 3.03635 -0.00046 0.02662 0.08398 0.11058 -3.13625 D18 0.81177 -0.00162 0.02383 0.08587 0.10971 0.92148 D19 -2.73697 -0.00042 0.00516 -0.00720 -0.00205 -2.73902 D20 1.48489 -0.00117 0.00326 -0.00751 -0.00426 1.48063 D21 -0.62429 -0.00139 0.00480 -0.01209 -0.00726 -0.63155 D22 0.25078 0.00030 -0.00553 -0.02465 -0.03010 0.22067 D23 2.26285 0.00052 0.00030 -0.03208 -0.03188 2.23097 D24 -1.89143 -0.00018 -0.00146 -0.02973 -0.03117 -1.92261 D25 -2.84979 -0.00357 0.00751 -0.36930 -0.36199 3.07141 D26 1.49033 -0.00335 0.00141 -0.37016 -0.36856 1.12177 D27 -0.68131 -0.00344 0.00348 -0.37312 -0.36963 -1.05094 D28 -2.71844 -0.00257 0.00506 -0.01553 -0.01041 -2.72886 D29 -0.57354 0.00050 0.00952 -0.02244 -0.01284 -0.58637 D30 1.49282 -0.00083 0.00894 -0.02085 -0.01188 1.48094 D31 2.33075 0.00022 0.00186 0.03203 0.03390 2.36466 D32 0.16229 -0.00022 -0.00190 0.04047 0.03853 0.20082 D33 -1.87626 -0.00066 -0.00358 0.03926 0.03573 -1.84053 D34 0.15415 -0.00008 0.00023 0.01187 0.01207 0.16622 D35 -3.00849 0.00004 0.00130 0.00860 0.00988 -2.99861 D36 2.92645 -0.00009 -0.00342 -0.01523 -0.01863 2.90781 D37 -0.23619 0.00003 -0.00235 -0.01850 -0.02083 -0.25702 D38 -2.85707 -0.00004 -0.01222 0.02683 0.01457 -2.84250 D39 1.39822 0.00034 -0.01844 0.03116 0.01277 1.41099 D40 -0.74839 -0.00053 -0.01572 0.03312 0.01741 -0.73098 D41 0.32579 -0.00068 -0.02066 0.04854 0.02782 0.35361 D42 -1.70211 -0.00030 -0.02688 0.05286 0.02602 -1.67609 D43 2.43446 -0.00117 -0.02416 0.05482 0.03066 2.46513 D44 -0.09096 -0.00030 -0.00215 0.00421 0.00205 -0.08890 D45 3.04165 -0.00017 -0.00563 0.00410 -0.00155 3.04010 D46 3.01067 0.00021 0.00611 -0.01669 -0.01060 3.00007 D47 -0.13991 0.00034 0.00263 -0.01681 -0.01420 -0.15411 D48 -3.10228 0.00047 0.00516 -0.01133 -0.00621 -3.10849 D49 0.01383 0.00001 0.00550 -0.01321 -0.00774 0.00610 D50 0.08287 -0.00030 -0.00365 0.01168 0.00802 0.09089 D51 -3.08420 -0.00076 -0.00331 0.00980 0.00649 -3.07771 D52 -3.05244 0.00000 -0.00397 0.01063 0.00663 -3.04582 D53 0.09887 -0.00017 -0.00024 0.01083 0.01057 0.10945 D54 3.11447 0.00008 -0.00017 -0.00370 -0.00387 3.11061 D55 -0.00536 -0.00005 -0.00127 -0.00033 -0.00160 -0.00696 D56 1.09871 -0.00327 0.00684 -0.01728 -0.01031 1.08840 D57 -3.10959 -0.00269 0.00903 -0.02346 -0.01453 -3.12412 D58 -0.95968 -0.00205 0.01081 -0.02209 -0.01127 -0.97096 D59 -3.13128 -0.00166 0.00722 -0.01471 -0.00738 -3.13866 D60 -1.05639 -0.00108 0.00941 -0.02089 -0.01161 -1.06800 D61 1.09352 -0.00044 0.01119 -0.01952 -0.00835 1.08517 D62 -0.99986 -0.00061 0.01028 -0.01443 -0.00404 -1.00389 D63 1.07502 -0.00003 0.01247 -0.02062 -0.00826 1.06677 D64 -3.05825 0.00061 0.01425 -0.01924 -0.00500 -3.06325 D65 2.86911 -0.00064 -0.00878 -0.01884 -0.02761 2.84149 D66 0.74342 -0.00029 -0.01386 -0.00537 -0.01920 0.72422 D67 -1.22358 -0.00045 -0.01473 -0.01702 -0.03172 -1.25531 D68 -1.32581 -0.00130 -0.00137 -0.02440 -0.02578 -1.35159 D69 2.83169 -0.00096 -0.00645 -0.01093 -0.01737 2.81433 D70 0.86469 -0.00112 -0.00733 -0.02257 -0.02989 0.83480 D71 0.79456 -0.00045 -0.00614 -0.02432 -0.03045 0.76411 D72 -1.33112 -0.00010 -0.01123 -0.01085 -0.02204 -1.35316 D73 2.98506 -0.00026 -0.01210 -0.02249 -0.03456 2.95049 D74 -1.73272 0.00087 -0.00854 -0.04268 -0.05108 -1.78380 D75 0.31091 0.00046 -0.00624 -0.04227 -0.04847 0.26243 D76 2.40188 0.00046 -0.00664 -0.03245 -0.03908 2.36280 D77 2.45715 0.00002 -0.01271 -0.03126 -0.04389 2.41326 D78 -1.78241 -0.00039 -0.01042 -0.03085 -0.04128 -1.82369 D79 0.30856 -0.00039 -0.01082 -0.02103 -0.03189 0.27667 D80 0.29833 0.00008 -0.01042 -0.03762 -0.04800 0.25034 D81 2.34196 -0.00033 -0.00813 -0.03721 -0.04539 2.29657 D82 -1.85025 -0.00033 -0.00853 -0.02739 -0.03600 -1.88625 D83 -0.81294 -0.00008 0.01312 0.02473 0.03788 -0.77506 D84 -2.80534 -0.00039 0.00837 0.03860 0.04706 -2.75828 D85 1.36134 -0.00004 0.01126 0.02531 0.03663 1.39797 D86 1.36580 -0.00014 0.01557 0.01444 0.03007 1.39587 D87 -0.62660 -0.00045 0.01082 0.02830 0.03924 -0.58735 D88 -2.74310 -0.00010 0.01371 0.01502 0.02882 -2.71429 D89 -2.97623 0.00054 0.01694 0.02603 0.04296 -2.93327 D90 1.31456 0.00022 0.01218 0.03989 0.05213 1.36669 D91 -0.80195 0.00058 0.01507 0.02661 0.04171 -0.76024 D92 3.11092 -0.00007 -0.00077 -0.00160 -0.00236 3.10856 D93 -0.00160 0.00023 -0.00059 -0.00050 -0.00109 -0.00269 D94 -0.05311 0.00006 0.00036 -0.00509 -0.00471 -0.05782 D95 3.11755 0.00036 0.00054 -0.00399 -0.00344 3.11411 D96 0.01151 0.00007 0.00214 -0.00095 0.00119 0.01271 D97 3.12494 -0.00022 0.00195 -0.00197 -0.00001 3.12494 D98 -3.10367 0.00057 0.00180 0.00093 0.00272 -3.10095 D99 0.00975 0.00028 0.00161 -0.00009 0.00152 0.01128 Item Value Threshold Converged? Maximum Force 0.010639 0.002500 NO RMS Force 0.001660 0.001667 YES Maximum Displacement 0.457599 0.010000 NO RMS Displacement 0.062536 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.971752 0.000000 3 O 1.625363 1.655420 0.000000 4 O 1.600801 3.197915 2.460905 0.000000 5 O 1.612382 3.428262 2.602069 2.499193 0.000000 6 O 4.099589 1.597412 2.492353 4.533792 4.732287 7 O 3.557931 1.592989 2.590542 3.039944 4.272850 8 O 7.143947 7.164268 7.660645 5.833855 6.806578 9 O 6.177242 6.709403 6.815789 4.616213 6.431274 10 O 4.041967 3.696571 4.194734 2.752501 4.178489 11 O 1.470738 4.166945 2.560877 2.648916 2.613541 12 O 3.510398 1.473800 2.620466 3.801614 3.251929 13 O 7.947911 6.883459 7.908422 6.747607 7.699288 14 N 8.793292 6.773849 8.222086 8.332119 8.149183 15 N 5.908401 4.751862 5.788982 4.929722 5.583445 16 N 8.087700 6.438085 7.748122 7.250186 7.626754 17 C 2.713093 4.247257 3.770507 1.440551 2.914756 18 C 5.406167 4.822845 5.538455 4.140366 5.316788 19 C 3.876474 4.521454 4.503469 2.349287 4.166667 20 C 5.758831 5.862259 6.281366 4.477122 5.458796 21 C 5.215852 5.900925 5.965701 3.769247 5.219935 22 C 7.336035 6.024340 7.166898 6.315035 6.987240 23 C 7.702361 5.863950 7.241903 7.111707 7.124338 24 C 5.391323 3.982077 5.122727 4.759486 4.880996 25 C 6.398921 4.636039 5.947331 5.969249 5.764357 26 H 2.158987 4.031715 3.070437 3.349279 0.970511 27 H 4.184452 2.169998 2.597707 4.581766 5.107512 28 H 3.451537 2.189152 2.932479 2.554659 4.039133 29 H 7.569447 7.202136 7.892978 6.261666 7.273642 30 H 7.022373 7.560376 7.707210 5.493032 7.148764 31 H 9.664687 7.608171 9.085234 9.110664 9.072952 32 H 8.796906 6.648587 8.118881 8.510765 8.119303 33 H 3.170407 5.183282 4.462761 2.078643 3.470524 34 H 2.868533 4.322950 3.952732 2.088605 2.435283 35 H 6.116201 5.373813 6.144149 4.742650 6.230192 36 H 4.152964 4.757608 4.663082 2.553831 4.803144 37 H 5.463222 5.711283 6.074251 4.411336 4.872288 38 H 5.350989 6.498925 6.351528 4.042000 5.211536 39 H 4.349706 3.163359 4.140673 3.860402 3.817565 40 H 6.351342 4.490393 5.796554 6.193710 5.610031 6 7 8 9 10 6 O 0.000000 7 O 2.487148 0.000000 8 O 8.609430 6.368634 0.000000 9 O 8.058955 5.639713 2.760247 0.000000 10 O 5.123565 2.839597 3.610218 3.180606 0.000000 11 O 4.966130 4.748449 8.322339 7.070117 5.346999 12 O 2.594581 2.625027 6.844487 6.951406 3.802443 13 O 8.038972 5.969475 2.715423 4.473413 4.008421 14 N 7.464342 6.690899 6.549461 8.368597 6.213763 15 N 6.015660 4.111750 3.193739 4.391282 2.365534 16 N 7.404004 5.907094 4.500018 6.327738 4.719488 17 C 5.729390 3.946412 4.703439 3.619323 2.403507 18 C 6.186024 3.929647 2.489917 2.969004 1.430935 19 C 5.959372 3.724182 3.650302 2.362441 1.460982 20 C 7.350044 5.150144 1.393137 2.442729 2.335585 21 C 7.377276 5.099927 2.434657 1.414640 2.400921 22 C 7.152848 5.301317 3.282490 4.980638 3.647849 23 C 6.746626 5.640225 5.317008 7.029071 4.887628 24 C 5.225701 3.782946 4.299203 5.398085 2.753431 25 C 5.625716 4.654527 5.272251 6.670930 4.095263 26 H 5.146108 5.067293 7.666349 7.338021 5.145152 27 H 0.970607 2.670147 8.996930 8.154429 5.427393 28 H 3.396406 0.988540 5.424086 4.689831 1.865105 29 H 8.558731 6.324705 0.987496 3.252656 3.760075 30 H 8.936021 6.514987 2.454349 0.968007 3.936561 31 H 8.253231 7.390306 6.850958 8.753400 6.840528 32 H 7.198305 6.767935 7.333469 9.035280 6.632645 33 H 6.595072 4.877402 5.138350 3.712479 3.362556 34 H 5.883581 4.312288 4.588284 4.149452 2.652561 35 H 6.589169 4.218199 2.679292 2.788964 2.091183 36 H 6.025633 3.720482 4.290808 2.329500 2.082328 37 H 7.260137 5.298497 2.072810 3.368828 2.638550 38 H 8.022477 5.881901 2.882970 2.080394 3.267799 39 H 4.554819 3.206148 4.651605 5.342121 2.402150 40 H 5.344470 4.858231 6.208288 7.511686 4.735257 11 12 13 14 15 11 O 0.000000 12 O 4.834350 0.000000 13 O 9.312191 6.495326 0.000000 14 N 10.253499 5.760715 4.581405 0.000000 15 N 7.337104 4.247409 2.279794 4.049940 0.000000 16 N 9.548000 5.710797 2.297638 2.286255 2.383093 17 C 3.663724 4.487528 6.082111 8.163486 4.488307 18 C 6.728055 4.665973 2.615579 5.500981 1.458588 19 C 4.926724 4.800138 4.867832 7.566142 3.606265 20 C 6.965895 5.594546 3.091127 6.318011 2.516628 21 C 6.210373 5.952369 4.356485 7.692819 3.709331 22 C 8.760763 5.481364 1.240628 3.536113 1.429857 23 C 9.172481 4.936976 3.480798 1.356647 2.693707 24 C 6.859947 3.160298 3.521134 3.620685 1.360944 25 C 7.861812 3.583944 4.022529 2.414159 2.360873 26 H 2.692791 3.789488 8.589139 8.757516 6.453778 27 H 4.842600 3.424941 8.511130 8.280836 6.574880 28 H 4.727783 2.875496 5.254233 6.511909 3.426873 29 H 8.821176 6.865575 1.788010 5.935407 2.841899 30 H 7.914476 7.694379 4.443772 8.588279 4.757057 31 H 11.130695 6.677490 4.646291 1.009409 4.588117 32 H 10.230377 5.561764 5.479008 1.007192 4.650599 33 H 3.715589 5.502852 6.843436 9.194456 5.446795 34 H 3.932420 4.205402 5.999036 7.694470 4.277003 35 H 7.378774 5.406546 2.344016 5.840235 2.070213 36 H 5.027609 5.326219 5.334774 8.237557 4.282405 37 H 6.692267 5.222687 3.658502 6.110310 2.651407 38 H 6.198382 6.482482 5.191579 8.392967 4.537889 39 H 5.817620 2.324943 4.371560 4.534070 2.098734 40 H 7.774397 3.240660 5.102875 2.714034 3.340900 16 17 18 19 20 16 N 0.000000 17 C 6.857211 0.000000 18 C 3.669570 3.515705 0.000000 19 C 5.959975 1.509634 2.348424 0.000000 20 C 4.455321 3.397426 1.535404 2.413484 0.000000 21 C 5.849706 2.569165 2.371336 1.536646 1.542413 22 C 1.349844 5.799848 2.432305 4.772079 3.209615 23 C 1.328023 6.878569 4.146575 6.224431 4.997447 24 C 2.771133 4.551201 2.492064 4.075665 3.422918 25 C 2.426192 5.849162 3.726749 5.435283 4.603821 26 H 8.405283 3.785748 6.256829 5.105181 6.344320 27 H 8.068228 5.885924 6.570676 6.108810 7.730846 28 H 5.457070 3.176897 3.030704 2.776846 4.191284 29 H 3.769100 5.282202 2.416125 4.105344 1.928706 30 H 6.466706 4.387324 3.444904 3.213273 2.631986 31 H 2.439512 8.898098 5.991836 8.178632 6.795069 32 H 3.200907 8.471139 6.101998 8.011859 6.967555 33 H 7.808936 1.095734 4.353852 2.146886 3.975706 34 H 6.549826 1.092598 3.563443 2.165576 3.280493 35 H 3.819314 4.207955 1.094987 2.820165 2.172345 36 H 6.565358 2.145971 2.963319 1.094370 3.229055 37 H 4.538086 3.295555 2.135392 2.784532 1.106205 38 H 6.633006 2.654771 3.329905 2.214809 2.192123 39 H 3.850609 3.786906 2.701430 3.613502 3.525934 40 H 3.408708 6.224485 4.608086 6.040059 5.441641 21 22 23 24 25 21 C 0.000000 22 C 4.562638 0.000000 23 C 6.346231 2.320766 0.000000 24 C 4.489384 2.429488 2.375706 0.000000 25 C 5.794260 2.788328 1.429969 1.359874 0.000000 26 H 6.109333 7.838640 7.814111 5.660743 6.423396 27 H 7.587493 7.719565 7.513326 5.924370 6.434663 28 H 4.116550 4.680016 5.338520 3.304602 4.387906 29 H 3.113919 2.564265 4.743354 4.083993 4.920607 30 H 1.943722 5.127782 7.280425 5.854949 7.059300 31 H 8.202800 3.787040 2.027794 4.398317 3.310628 32 H 8.281442 4.364990 2.060606 3.959621 2.625346 33 H 2.834454 6.691683 7.898635 5.599866 6.902421 34 H 2.858069 5.596272 6.457852 4.152804 5.367048 35 H 2.744312 2.539220 4.531356 3.271913 4.367928 36 H 2.156231 5.354437 6.901531 4.834897 6.175671 37 H 2.166668 3.486124 4.841011 3.162850 4.273488 38 H 1.097822 5.390538 7.071385 5.182464 6.456629 39 H 4.295168 3.396410 3.379768 1.080327 2.133303 40 H 6.539718 3.869554 2.214916 2.119830 1.081533 26 27 28 29 30 26 H 0.000000 27 H 5.519453 0.000000 28 H 4.933651 3.608640 0.000000 29 H 8.156653 8.969794 5.436017 0.000000 30 H 8.034189 9.070165 5.553893 2.999585 0.000000 31 H 9.711465 9.031800 7.194210 6.135369 8.902747 32 H 8.648038 8.062098 6.713606 6.780652 9.322645 33 H 4.192255 6.654260 4.141765 5.834277 4.414983 34 H 3.271519 6.197553 3.571978 5.196294 4.780868 35 H 7.188489 6.877792 3.375564 2.364616 3.224931 36 H 5.723696 6.009578 2.864617 4.660436 3.291510 37 H 5.685668 7.732343 4.391394 2.641924 3.553530 38 H 6.008987 8.235817 4.921041 3.752086 2.324458 39 H 4.603421 5.243572 2.742740 4.637056 5.913110 40 H 6.141373 6.235988 4.756353 5.933397 7.950306 31 32 33 34 35 31 H 0.000000 32 H 1.730174 0.000000 33 H 9.911052 9.527208 0.000000 34 H 8.477539 7.966871 1.791924 0.000000 35 H 6.183314 6.513095 4.946198 4.458548 0.000000 36 H 8.799112 8.688727 2.495211 3.065926 3.070906 37 H 6.693690 6.674869 3.919904 2.826657 3.049587 38 H 8.937259 8.959185 2.581948 2.785022 3.808132 39 H 5.378447 4.717283 4.860367 3.349811 3.609430 40 H 3.709967 2.512466 7.284766 5.664164 5.316341 36 37 38 39 40 36 H 0.000000 37 H 3.794197 0.000000 38 H 2.854799 2.417766 0.000000 39 H 4.406267 3.139132 4.893892 0.000000 40 H 6.795954 4.978479 7.127432 2.466410 0.000000 Framework group C1[X(C9H15N3O11P2)] Deg. of freedom 114 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.561214 0.368464 0.596138 2 15 0 2.103260 -1.887197 -0.675743 3 8 0 3.440182 -0.993823 -0.282118 4 8 0 2.432050 1.245522 -0.123810 5 8 0 2.890443 0.064570 2.030533 6 8 0 2.787919 -3.049567 -1.531233 7 8 0 1.334677 -1.047858 -1.790375 8 8 0 -3.140393 2.842426 0.533187 9 8 0 -1.188963 3.945108 -1.077707 10 8 0 -0.269334 0.945039 -0.557971 11 8 0 4.943936 0.868601 0.627931 12 8 0 1.330369 -2.340026 0.494587 13 8 0 -4.267717 0.718541 -0.728469 14 7 0 -4.282419 -3.601287 0.797356 15 7 0 -2.286460 -0.179915 -0.046665 16 7 0 -4.289213 -1.471402 -0.033611 17 6 0 1.510860 2.143775 0.524060 18 6 0 -1.690769 1.083004 -0.468170 19 6 0 0.336785 2.266851 -0.416895 20 6 0 -1.885262 2.237938 0.524687 21 6 0 -0.780603 3.208360 0.058801 22 6 0 -3.691849 -0.287746 -0.286972 23 6 0 -3.605072 -2.454233 0.540530 24 6 0 -1.605064 -1.172919 0.587220 25 6 0 -2.229191 -2.336657 0.911931 26 1 0 3.562931 -0.195473 2.680171 27 1 0 3.374908 -2.713988 -2.227587 28 1 0 0.844729 -0.265574 -1.436548 29 1 0 -3.745636 2.257961 0.016245 30 1 0 -1.937409 4.501239 -0.817736 31 1 0 -5.209164 -3.687490 0.406690 32 1 0 -3.788718 -4.444646 1.041159 33 1 0 1.988947 3.120905 0.655520 34 1 0 1.209205 1.742932 1.494678 35 1 0 -2.123242 1.342397 -1.440116 36 1 0 0.680720 2.594147 -1.402913 37 1 0 -1.615347 1.847979 1.524071 38 1 0 -0.470562 3.875734 0.873479 39 1 0 -0.557063 -1.016811 0.798009 40 1 0 -1.679117 -3.128590 1.401804 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2636028 0.1444063 0.1047354 413 basis functions, 808 primitive gaussians, 413 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2957.8297499763 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 5 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2026.57758755 A.U. after 15 cycles Convg = 0.8649D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005425804 RMS 0.001421604 Step number 28 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.10D-01 RLast= 7.07D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00254 0.00399 0.01003 0.01283 0.01519 Eigenvalues --- 0.01846 0.01900 0.02402 0.02581 0.02606 Eigenvalues --- 0.02629 0.02824 0.02884 0.03097 0.03249 Eigenvalues --- 0.03256 0.03477 0.03791 0.04071 0.04382 Eigenvalues --- 0.04832 0.05221 0.05408 0.05499 0.05525 Eigenvalues --- 0.05563 0.05662 0.05753 0.05826 0.06323 Eigenvalues --- 0.06942 0.07152 0.07363 0.07818 0.09184 Eigenvalues --- 0.10839 0.11150 0.11515 0.11841 0.13779 Eigenvalues --- 0.13957 0.14454 0.14854 0.15334 0.15647 Eigenvalues --- 0.15781 0.15986 0.15995 0.16001 0.16016 Eigenvalues --- 0.16114 0.16186 0.16362 0.16506 0.17447 Eigenvalues --- 0.17757 0.19447 0.19586 0.20664 0.21356 Eigenvalues --- 0.21711 0.21753 0.22543 0.22804 0.24516 Eigenvalues --- 0.24850 0.24991 0.25785 0.26468 0.27064 Eigenvalues --- 0.28673 0.29296 0.29785 0.33439 0.34018 Eigenvalues --- 0.34038 0.34230 0.34282 0.34390 0.34772 Eigenvalues --- 0.38590 0.41145 0.41549 0.43033 0.44024 Eigenvalues --- 0.46793 0.48930 0.49378 0.50542 0.51211 Eigenvalues --- 0.51566 0.53327 0.53988 0.55374 0.58053 Eigenvalues --- 0.61082 0.61370 0.62741 0.66002 0.67511 Eigenvalues --- 0.73469 0.76665 0.77141 0.85966 0.87748 Eigenvalues --- 0.92660 0.93473 0.95112 0.98231 0.99574 Eigenvalues --- 0.99971 1.02873 1.13966 1.648231000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.956 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.11882 -1.11882 Cosine: 0.956 > 0.500 Length: 1.046 GDIIS step was calculated using 2 of the last 28 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.718 Iteration 1 RMS(Cart)= 0.06742739 RMS(Int)= 0.03922831 Iteration 2 RMS(Cart)= 0.02452278 RMS(Int)= 0.01536228 Iteration 3 RMS(Cart)= 0.01536380 RMS(Int)= 0.00101753 Iteration 4 RMS(Cart)= 0.00098752 RMS(Int)= 0.00021851 Iteration 5 RMS(Cart)= 0.00000221 RMS(Int)= 0.00021851 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021851 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.07149 -0.00186 -0.00310 -0.00326 -0.00636 3.06513 R2 3.02508 0.00110 0.00245 0.00204 0.00448 3.02956 R3 3.04696 0.00006 0.00109 0.00148 0.00257 3.04953 R4 2.77929 0.00053 -0.00003 0.00029 0.00026 2.77955 R5 3.12829 -0.00118 0.00471 -0.00194 0.00276 3.13106 R6 3.01867 -0.00031 0.00067 0.00096 0.00163 3.02030 R7 3.01031 0.00163 -0.00206 0.00242 0.00036 3.01068 R8 2.78508 0.00088 -0.00020 -0.00024 -0.00045 2.78463 R9 2.72225 0.00017 0.00140 0.00342 0.00482 2.72706 R10 1.83400 0.00134 -0.00036 0.00099 0.00063 1.83463 R11 1.83418 0.00132 -0.00048 0.00105 0.00058 1.83476 R12 1.86807 -0.00074 0.00108 -0.00684 -0.00576 1.86231 R13 2.63265 0.00266 0.00323 0.00724 0.01048 2.64312 R14 1.86610 -0.00088 0.00056 -0.00122 -0.00066 1.86544 R15 2.67328 -0.00109 -0.00137 -0.00432 -0.00569 2.66759 R16 1.82927 0.00370 0.00186 0.00802 0.00989 1.83915 R17 2.70408 -0.00075 0.00077 -0.00256 -0.00139 2.70269 R18 2.76086 -0.00104 0.00105 -0.00389 -0.00286 2.75800 R19 2.34445 -0.00059 0.00135 0.00038 0.00173 2.34618 R20 2.56369 0.00125 -0.00003 0.00093 0.00090 2.56459 R21 1.90751 0.00097 -0.00002 0.00104 0.00102 1.90852 R22 1.90332 0.00095 0.00008 0.00102 0.00109 1.90441 R23 2.75633 0.00321 -0.00556 0.00261 -0.00294 2.75339 R24 2.70204 0.00281 0.00140 0.00335 0.00475 2.70678 R25 2.57181 0.00019 -0.00102 -0.00041 -0.00143 2.57038 R26 2.55084 0.00075 -0.00268 -0.00033 -0.00301 2.54782 R27 2.50960 -0.00009 0.00092 0.00098 0.00190 2.51150 R28 2.85279 0.00374 -0.00183 0.00759 0.00577 2.85856 R29 2.07064 -0.00020 -0.00007 -0.00037 -0.00044 2.07019 R30 2.06471 0.00016 -0.00027 0.00026 -0.00000 2.06471 R31 2.90149 0.00262 -0.00340 0.00076 -0.00238 2.89911 R32 2.06923 -0.00091 -0.00046 -0.00098 -0.00143 2.06779 R33 2.90384 -0.00020 -0.00487 0.00125 -0.00404 2.89980 R34 2.06806 -0.00017 -0.00002 0.00038 0.00036 2.06842 R35 2.91474 -0.00065 0.00015 -0.00178 -0.00182 2.91292 R36 2.09043 -0.00097 -0.00083 -0.00309 -0.00392 2.08650 R37 2.07458 0.00150 0.00159 0.00365 0.00524 2.07982 R38 2.70225 0.00019 -0.00022 0.00020 -0.00001 2.70224 R39 2.56979 0.00058 0.00047 0.00049 0.00096 2.57075 R40 2.04152 0.00123 -0.00018 0.00092 0.00074 2.04226 R41 2.04380 0.00080 -0.00037 0.00096 0.00059 2.04439 A1 1.73520 0.00135 -0.00255 -0.00185 -0.00442 1.73079 A2 1.86685 -0.00177 -0.00071 -0.00465 -0.00536 1.86149 A3 1.94626 0.00158 0.00295 0.00502 0.00796 1.95423 A4 1.78228 -0.00051 0.00263 -0.00385 -0.00124 1.78105 A5 2.07896 -0.00064 -0.00186 0.00473 0.00287 2.08183 A6 2.02192 -0.00011 -0.00073 -0.00078 -0.00150 2.02042 A7 1.74558 -0.00121 -0.00022 0.00203 0.00183 1.74741 A8 1.84593 0.00061 0.00435 -0.01517 -0.01082 1.83512 A9 1.98288 0.00053 -0.00404 0.00497 0.00092 1.98380 A10 1.78796 0.00170 -0.00263 0.00948 0.00685 1.79482 A11 2.01138 -0.00094 0.00165 -0.00180 -0.00016 2.01122 A12 2.05387 -0.00062 0.00103 0.00016 0.00118 2.05504 A13 2.26652 -0.00053 0.00404 0.00039 0.00442 2.27094 A14 2.20239 -0.00003 -0.00289 -0.00727 -0.01016 2.19223 A15 1.93663 0.00014 -0.00398 -0.00057 -0.00455 1.93207 A16 1.97344 -0.00006 -0.00217 -0.00057 -0.00274 1.97069 A17 1.98848 -0.00050 0.00370 0.00187 0.00558 1.99406 A18 1.86731 0.00003 -0.00120 -0.00448 -0.00568 1.86163 A19 1.88246 -0.00488 -0.01012 -0.03019 -0.04031 1.84214 A20 1.89529 0.00164 -0.00081 0.00437 0.00254 1.89783 A21 2.04579 -0.00006 -0.00230 0.00073 -0.00173 2.04406 A22 2.10489 0.00008 -0.00307 0.00072 -0.00251 2.10239 A23 2.06259 0.00002 -0.00305 0.00071 -0.00252 2.06007 A24 2.00220 0.00543 -0.00611 0.00720 0.00107 2.00327 A25 2.16746 -0.00489 0.00491 -0.00678 -0.00190 2.16556 A26 2.11223 -0.00050 0.00076 0.00033 0.00105 2.11328 A27 2.09685 -0.00004 -0.00033 -0.00049 -0.00084 2.09601 A28 1.84195 0.00116 -0.00364 0.00944 0.00579 1.84774 A29 1.90816 0.00086 0.00286 -0.00329 -0.00045 1.90771 A30 1.92551 -0.00229 -0.00194 -0.00451 -0.00646 1.91904 A31 1.91921 -0.00061 0.00198 0.00183 0.00380 1.92301 A32 1.94862 0.00111 -0.00078 -0.00074 -0.00152 1.94711 A33 1.91882 -0.00019 0.00145 -0.00240 -0.00095 1.91787 A34 1.91808 -0.00130 0.00164 -0.00141 0.00033 1.91841 A35 1.81207 -0.00207 0.00190 0.00376 0.00529 1.81736 A36 1.93850 0.00099 0.00139 0.00316 0.00467 1.94316 A37 1.99621 0.00462 -0.00331 0.00768 0.00458 2.00079 A38 1.87582 -0.00161 -0.00059 -0.00520 -0.00586 1.86996 A39 1.92385 -0.00057 -0.00084 -0.00757 -0.00843 1.91541 A40 1.88502 0.00133 -0.00414 0.00382 0.00007 1.88509 A41 1.85725 -0.00006 0.00027 -0.00169 -0.00246 1.85479 A42 1.89016 -0.00143 0.00150 0.00501 0.00674 1.89691 A43 2.00703 -0.00009 -0.00124 -0.00529 -0.00605 2.00098 A44 1.91936 -0.00056 0.00247 -0.00005 0.00219 1.92156 A45 1.90097 0.00073 0.00118 -0.00114 0.00011 1.90108 A46 2.03136 -0.00002 -0.00537 -0.01268 -0.01761 2.01375 A47 1.95421 -0.00081 -0.00614 -0.01539 -0.02125 1.93296 A48 1.94688 -0.00009 -0.00308 -0.00025 -0.00329 1.94359 A49 1.75912 0.00065 0.00521 0.00604 0.01000 1.76912 A50 1.86306 0.00047 0.00565 0.01657 0.02205 1.88511 A51 1.89644 -0.00011 0.00558 0.00839 0.01383 1.91027 A52 1.85490 0.00247 -0.01125 0.01624 0.00540 1.86031 A53 1.94292 -0.00209 0.00250 -0.02101 -0.01820 1.92472 A54 1.94025 0.00024 -0.00259 -0.00160 -0.00453 1.93572 A55 1.80164 -0.00059 0.00862 0.00968 0.01698 1.81862 A56 1.97886 -0.00074 0.00245 -0.00430 -0.00148 1.97738 A57 1.93969 0.00064 0.00071 0.00157 0.00257 1.94226 A58 2.04302 0.00402 -0.00229 0.00471 0.00243 2.04545 A59 2.18050 -0.00391 0.00294 -0.00442 -0.00148 2.17902 A60 2.05958 -0.00010 -0.00068 -0.00021 -0.00091 2.05868 A61 2.03798 -0.00030 -0.00052 -0.00099 -0.00151 2.03646 A62 2.09526 0.00002 0.00029 0.00007 0.00037 2.09562 A63 2.14970 0.00028 0.00019 0.00092 0.00111 2.15081 A64 2.10114 0.00006 -0.00136 -0.00007 -0.00143 2.09971 A65 2.06138 -0.00108 0.00203 -0.00340 -0.00138 2.06000 A66 2.12034 0.00100 -0.00070 0.00329 0.00258 2.12292 A67 2.03750 0.00036 0.00011 -0.00010 -0.00001 2.03749 A68 2.14934 -0.00054 0.00072 0.00025 0.00096 2.15029 A69 2.09595 0.00016 -0.00085 -0.00038 -0.00125 2.09470 D1 -0.87425 -0.00191 0.00815 0.00508 0.01321 -0.86104 D2 0.97313 -0.00242 0.00986 -0.00095 0.00893 0.98205 D3 -3.08299 -0.00277 0.01044 -0.00189 0.00855 -3.07445 D4 2.46616 -0.00319 -0.01725 0.01847 0.00123 2.46738 D5 0.55047 -0.00158 -0.01644 0.02489 0.00844 0.55891 D6 -1.70186 -0.00051 -0.01644 0.02593 0.00949 -1.69237 D7 1.66537 0.00006 0.03239 -0.00149 0.03089 1.69626 D8 -2.80414 0.00082 0.03037 -0.00630 0.02407 -2.78007 D9 -0.51652 -0.00052 0.02959 -0.00382 0.02577 -0.49076 D10 -3.13731 -0.00033 -0.01789 -0.00172 -0.01961 3.12626 D11 1.29420 -0.00190 -0.01614 -0.00857 -0.02470 1.26950 D12 -0.98437 -0.00197 -0.01806 -0.00011 -0.01817 -1.00255 D13 -0.88675 -0.00070 -0.00347 0.00109 -0.00239 -0.88914 D14 1.01134 0.00004 0.00037 -0.01187 -0.01150 0.99984 D15 -3.01959 -0.00006 0.00074 -0.00540 -0.00466 -3.02424 D16 -1.31554 -0.00253 0.08904 -0.02548 0.06354 -1.25200 D17 -3.13625 -0.00199 0.08888 -0.02642 0.06248 -3.07377 D18 0.92148 -0.00173 0.08818 -0.03203 0.05615 0.97763 D19 -2.73902 -0.00210 -0.00165 -0.00530 -0.00694 -2.74596 D20 1.48063 -0.00245 -0.00342 -0.01095 -0.01437 1.46627 D21 -0.63155 -0.00132 -0.00583 -0.00301 -0.00885 -0.64040 D22 0.22067 0.00126 -0.02420 0.07825 0.05420 0.27487 D23 2.23097 0.00149 -0.02562 0.06618 0.04037 2.27135 D24 -1.92261 0.00070 -0.02506 0.06581 0.04079 -1.88182 D25 3.07141 -0.00307 -0.29095 -0.22047 -0.51209 2.55932 D26 1.12177 -0.00273 -0.29623 -0.23065 -0.52620 0.59557 D27 -1.05094 -0.00220 -0.29710 -0.21601 -0.51312 -1.56406 D28 -2.72886 -0.00329 -0.00837 -0.01115 -0.01941 -2.74826 D29 -0.58637 0.00029 -0.01032 -0.00056 -0.01064 -0.59702 D30 1.48094 -0.00108 -0.00955 -0.00578 -0.01526 1.46569 D31 2.36466 0.00054 0.02725 0.01970 0.04686 2.41152 D32 0.20082 -0.00008 0.03097 0.02485 0.05550 0.25632 D33 -1.84053 -0.00018 0.02872 0.02456 0.05329 -1.78724 D34 0.16622 -0.00018 0.00970 -0.00258 0.00709 0.17331 D35 -2.99861 0.00000 0.00794 -0.00251 0.00540 -2.99321 D36 2.90781 -0.00005 -0.01498 0.00348 -0.01147 2.89634 D37 -0.25702 0.00013 -0.01674 0.00354 -0.01316 -0.27018 D38 -2.84250 -0.00016 0.01171 -0.00713 0.00446 -2.83804 D39 1.41099 0.00045 0.01026 -0.01575 -0.00538 1.40560 D40 -0.73098 -0.00071 0.01399 -0.00729 0.00673 -0.72425 D41 0.35361 -0.00091 0.02236 -0.02281 -0.00057 0.35304 D42 -1.67609 -0.00031 0.02091 -0.03143 -0.01041 -1.68650 D43 2.46513 -0.00146 0.02465 -0.02297 0.00170 2.46683 D44 -0.08890 -0.00023 0.00165 -0.01751 -0.01590 -0.10481 D45 3.04010 0.00001 -0.00124 -0.01133 -0.01262 3.02749 D46 3.00007 0.00034 -0.00852 -0.00262 -0.01114 2.98893 D47 -0.15411 0.00058 -0.01141 0.00355 -0.00785 -0.16196 D48 -3.10849 0.00051 -0.00499 0.01329 0.00826 -3.10023 D49 0.00610 -0.00005 -0.00622 0.00612 -0.00013 0.00597 D50 0.09089 -0.00045 0.00645 -0.00351 0.00293 0.09382 D51 -3.07771 -0.00101 0.00522 -0.01069 -0.00545 -3.08316 D52 -3.04582 -0.00000 0.00533 0.00475 0.01004 -3.03578 D53 0.10945 -0.00033 0.00850 -0.00203 0.00644 0.11589 D54 3.11061 0.00015 -0.00311 0.00047 -0.00264 3.10797 D55 -0.00696 -0.00002 -0.00129 0.00042 -0.00088 -0.00783 D56 1.08840 -0.00276 -0.00828 -0.03245 -0.04038 1.04802 D57 -3.12412 -0.00196 -0.01168 -0.03519 -0.04720 3.11187 D58 -0.97096 -0.00150 -0.00906 -0.04068 -0.04979 -1.02074 D59 -3.13866 -0.00141 -0.00594 -0.03014 -0.03571 3.10881 D60 -1.06800 -0.00061 -0.00933 -0.03289 -0.04253 -1.11053 D61 1.08517 -0.00015 -0.00671 -0.03838 -0.04512 1.04005 D62 -1.00389 -0.00132 -0.00324 -0.03242 -0.03531 -1.03920 D63 1.06677 -0.00052 -0.00664 -0.03517 -0.04213 1.02464 D64 -3.06325 -0.00007 -0.00402 -0.04065 -0.04472 -3.10797 D65 2.84149 -0.00039 -0.02219 -0.04672 -0.06898 2.77251 D66 0.72422 0.00017 -0.01543 -0.02529 -0.04071 0.68351 D67 -1.25531 -0.00013 -0.02550 -0.04257 -0.06816 -1.32347 D68 -1.35159 -0.00084 -0.02072 -0.04178 -0.06251 -1.41410 D69 2.81433 -0.00028 -0.01396 -0.02035 -0.03424 2.78008 D70 0.83480 -0.00058 -0.02403 -0.03764 -0.06169 0.77311 D71 0.76411 -0.00012 -0.02448 -0.04884 -0.07326 0.69084 D72 -1.35316 0.00044 -0.01771 -0.02741 -0.04500 -1.39816 D73 2.95049 0.00014 -0.02778 -0.04470 -0.07244 2.87805 D74 -1.78380 0.00246 -0.04106 -0.02560 -0.06648 -1.85029 D75 0.26243 0.00088 -0.03896 -0.03808 -0.07696 0.18548 D76 2.36280 0.00089 -0.03141 -0.03225 -0.06365 2.29915 D77 2.41326 0.00089 -0.03528 -0.02603 -0.06125 2.35201 D78 -1.82369 -0.00070 -0.03318 -0.03850 -0.07172 -1.89541 D79 0.27667 -0.00068 -0.02563 -0.03268 -0.05841 0.21826 D80 0.25034 0.00112 -0.03858 -0.02121 -0.05985 0.19049 D81 2.29657 -0.00046 -0.03648 -0.03369 -0.07032 2.22625 D82 -1.88625 -0.00045 -0.02893 -0.02786 -0.05702 -1.94327 D83 -0.77506 0.00078 0.03045 0.07147 0.10181 -0.67326 D84 -2.75828 -0.00087 0.03782 0.05657 0.09460 -2.66368 D85 1.39797 0.00002 0.02944 0.05505 0.08462 1.48258 D86 1.39587 0.00074 0.02417 0.05230 0.07645 1.47231 D87 -0.58735 -0.00090 0.03154 0.03740 0.06924 -0.51812 D88 -2.71429 -0.00001 0.02316 0.03589 0.05925 -2.65503 D89 -2.93327 0.00151 0.03453 0.07621 0.11062 -2.82266 D90 1.36669 -0.00014 0.04190 0.06131 0.10341 1.47010 D91 -0.76024 0.00076 0.03352 0.05980 0.09343 -0.66682 D92 3.10856 -0.00006 -0.00190 -0.00035 -0.00225 3.10631 D93 -0.00269 0.00026 -0.00088 0.00839 0.00751 0.00482 D94 -0.05782 0.00012 -0.00379 -0.00031 -0.00409 -0.06192 D95 3.11411 0.00044 -0.00277 0.00843 0.00567 3.11978 D96 0.01271 0.00006 0.00096 0.00180 0.00275 0.01545 D97 3.12494 -0.00026 -0.00001 -0.00664 -0.00665 3.11829 D98 -3.10095 0.00068 0.00219 0.00933 0.01151 -3.08944 D99 0.01128 0.00036 0.00122 0.00089 0.00211 0.01339 Item Value Threshold Converged? Maximum Force 0.005426 0.002500 NO RMS Force 0.001422 0.001667 YES Maximum Displacement 0.653022 0.010000 NO RMS Displacement 0.079195 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.973103 0.000000 3 O 1.621996 1.656883 0.000000 4 O 1.603174 3.188988 2.455515 0.000000 5 O 1.613744 3.428669 2.595278 2.500843 0.000000 6 O 4.100515 1.598276 2.496052 4.521235 4.737600 7 O 3.534774 1.593183 2.581232 2.999073 4.249851 8 O 7.177866 7.143630 7.662762 5.849018 6.867578 9 O 6.178044 6.751569 6.844752 4.625694 6.402194 10 O 4.038001 3.684927 4.183800 2.737091 4.184667 11 O 1.470877 4.172744 2.565032 2.653338 2.613607 12 O 3.522062 1.473563 2.622315 3.805141 3.264137 13 O 7.958965 6.844632 7.887828 6.744988 7.741272 14 N 8.796308 6.675034 8.161395 8.314305 8.217160 15 N 5.914876 4.698773 5.759098 4.920617 5.624795 16 N 8.091717 6.362056 7.701812 7.235227 7.683194 17 C 2.710463 4.242279 3.765052 1.443100 2.908041 18 C 5.409607 4.793775 5.521349 4.132867 5.338469 19 C 3.885969 4.530178 4.514736 2.358912 4.166751 20 C 5.792547 5.844018 6.287541 4.506237 5.496254 21 C 5.207582 5.883128 5.956172 3.772340 5.184853 22 C 7.343592 5.967818 7.134335 6.306178 7.035161 23 C 7.706075 5.773266 7.187873 7.095497 7.186352 24 C 5.400570 3.910330 5.085272 4.751215 4.933302 25 C 6.407309 4.545544 5.898163 5.958250 5.827627 26 H 2.157374 4.050030 3.075358 3.346289 0.970844 27 H 4.179546 2.169205 2.600595 4.562101 5.107706 28 H 3.390395 2.190704 2.893669 2.471265 3.992703 29 H 7.585194 7.164140 7.875429 6.257599 7.324369 30 H 6.992275 7.377788 7.610230 5.464984 7.084414 31 H 9.662319 7.508523 9.020072 9.087078 9.137775 32 H 8.795581 6.539759 8.049853 8.488046 8.188175 33 H 3.160181 5.175954 4.452972 2.080353 3.456122 34 H 2.857568 4.310178 3.935978 2.086247 2.418593 35 H 6.110005 5.353742 6.126228 4.724306 6.244501 36 H 4.192005 4.814668 4.719795 2.589487 4.826718 37 H 5.588245 5.746753 6.155248 4.531515 4.995185 38 H 5.319349 6.446521 6.314784 4.038135 5.127357 39 H 4.361168 3.094677 4.107252 3.854631 3.868023 40 H 6.359844 4.387429 5.740802 6.182597 5.678400 6 7 8 9 10 6 O 0.000000 7 O 2.494807 0.000000 8 O 8.570230 6.299079 0.000000 9 O 8.109562 5.684590 2.671701 0.000000 10 O 5.103318 2.795267 3.599119 3.216303 0.000000 11 O 4.973004 4.730343 8.359209 7.063670 5.339712 12 O 2.594991 2.625925 6.852353 6.983047 3.812368 13 O 7.971979 5.897191 2.709295 4.526901 4.015275 14 N 7.308621 6.559605 6.605444 8.407415 6.207469 15 N 5.938781 4.017269 3.215852 4.428859 2.363931 16 N 7.284945 5.791884 4.539004 6.372061 4.715743 17 C 5.722024 3.912451 4.746458 3.596721 2.404845 18 C 6.141854 3.865026 2.479776 3.011083 1.430202 19 C 5.964841 3.708187 3.633703 2.363091 1.459470 20 C 7.321207 5.099461 1.398681 2.424261 2.338829 21 C 7.361608 5.072442 2.420768 1.411628 2.395782 22 C 7.063873 5.205735 3.305811 5.027116 3.648528 23 C 6.609005 5.513165 5.367098 7.066759 4.881553 24 C 5.130486 3.672214 4.337601 5.424686 2.749332 25 C 5.497341 4.530998 5.322762 6.700419 4.090390 26 H 5.173683 5.058074 7.732622 7.293151 5.153106 27 H 0.970912 2.672277 8.943510 8.205059 5.395682 28 H 3.400946 0.985491 5.383153 4.728660 1.834821 29 H 8.496770 6.237725 0.987148 3.214381 3.742643 30 H 8.742966 6.301142 2.077308 0.973239 3.723794 31 H 8.093414 7.256463 6.902091 8.795300 6.831697 32 H 7.026504 6.629865 7.391770 9.070805 6.623098 33 H 6.584794 4.843063 5.198725 3.678235 3.364612 34 H 5.870675 4.275323 4.670478 4.113131 2.669129 35 H 6.551174 4.167300 2.630208 2.865705 2.093215 36 H 6.080665 3.756467 4.217912 2.325278 2.086062 37 H 7.284170 5.297271 2.073729 3.347761 2.694782 38 H 7.977765 5.832620 2.909057 2.076758 3.244732 39 H 4.474318 3.101689 4.686797 5.357659 2.395290 40 H 5.199302 4.731564 6.265151 7.536433 4.729028 11 12 13 14 15 11 O 0.000000 12 O 4.847549 0.000000 13 O 9.321293 6.489961 0.000000 14 N 10.256122 5.717898 4.579689 0.000000 15 N 7.342553 4.232237 2.284433 4.048835 0.000000 16 N 9.550280 5.685044 2.296126 2.286452 2.383267 17 C 3.659312 4.493910 6.115560 8.199042 4.517455 18 C 6.729822 4.662583 2.622650 5.497950 1.457031 19 C 4.934711 4.814285 4.873815 7.567925 3.608626 20 C 7.006180 5.584823 3.087156 6.326559 2.517965 21 C 6.208737 5.926018 4.380437 7.693503 3.709614 22 C 8.766667 5.466244 1.241546 3.534672 1.432368 23 C 9.175781 4.898679 3.480088 1.357125 2.692150 24 C 6.869967 3.128612 3.524229 3.621731 1.360187 25 C 7.871470 3.538952 4.023468 2.414819 2.359688 26 H 2.682848 3.821907 8.641341 8.857479 6.507669 27 H 4.844995 3.424558 8.427955 8.107820 6.484357 28 H 4.663364 2.898575 5.244881 6.474560 3.396869 29 H 8.836864 6.864072 1.782417 5.984048 2.857786 30 H 7.944149 7.483545 4.065709 8.228546 4.419034 31 H 11.126204 6.637897 4.642897 1.009946 4.585623 32 H 10.228406 5.512705 5.477005 1.007771 4.647941 33 H 3.701357 5.506541 6.887801 9.241688 5.483633 34 H 3.919840 4.204974 6.065332 7.776009 4.340700 35 H 7.366246 5.415989 2.346915 5.827287 2.063987 36 H 5.060601 5.381587 5.307199 8.220543 4.267670 37 H 6.830252 5.251323 3.612298 6.103061 2.651524 38 H 6.185212 6.404617 5.215584 8.371055 4.519558 39 H 5.830826 2.289695 4.374687 4.536533 2.097524 40 H 7.785649 3.179121 5.104209 2.715777 3.339673 16 17 18 19 20 16 N 0.000000 17 C 6.891029 0.000000 18 C 3.668058 3.535975 0.000000 19 C 5.961210 1.512685 2.348737 0.000000 20 C 4.460203 3.450091 1.534143 2.427182 0.000000 21 C 5.858761 2.564959 2.379397 1.534507 1.541451 22 C 1.348250 5.833206 2.433929 4.775467 3.211328 23 C 1.329029 6.912566 4.143219 6.225853 5.004230 24 C 2.773262 4.582439 2.488762 4.079284 3.427637 25 C 2.427787 5.883327 3.723598 5.439158 4.610964 26 H 8.483374 3.768525 6.282696 5.098451 6.381596 27 H 7.930467 5.871493 6.514300 6.108429 7.697504 28 H 5.426829 3.113544 3.004863 2.745775 4.163808 29 H 3.805704 5.312553 2.400968 4.084221 1.929407 30 H 6.094622 4.387576 3.133929 3.130463 2.365331 31 H 2.437963 8.930342 5.987052 8.176776 6.802042 32 H 3.200184 8.502957 6.096635 8.011228 6.976739 33 H 7.853814 1.095499 4.380743 2.152136 4.047232 34 H 6.627331 1.092597 3.608012 2.167193 3.348916 35 H 3.807330 4.215286 1.094229 2.816083 2.164529 36 H 6.540040 2.150379 2.943392 1.094562 3.214548 37 H 4.516284 3.441291 2.149438 2.865172 1.104130 38 H 6.629185 2.638490 3.327591 2.214009 2.195214 39 H 3.852936 3.814381 2.696323 3.616343 3.531294 40 H 3.410858 6.258081 4.604518 6.044273 5.451181 21 22 23 24 25 21 C 0.000000 22 C 4.575335 0.000000 23 C 6.345991 2.319690 0.000000 24 C 4.476994 2.431761 2.376125 0.000000 25 C 5.784642 2.788876 1.429963 1.360383 0.000000 26 H 6.063878 7.901464 7.902955 5.731584 6.513400 27 H 7.573898 7.613840 7.360054 5.819501 6.296735 28 H 4.087435 4.657228 5.301286 3.264873 4.348393 29 H 3.113378 2.586789 4.786937 4.112725 4.961375 30 H 1.917382 4.756013 6.923894 5.547821 6.734576 31 H 8.207047 3.783883 2.027612 4.398284 3.310719 32 H 8.277258 4.362789 2.060084 3.959518 2.625549 33 H 2.851698 6.735290 7.943338 5.638189 6.945622 34 H 2.833586 5.667868 6.535906 4.219520 5.440746 35 H 2.771813 2.532056 4.518987 3.265322 4.358884 36 H 2.154577 5.330269 6.884686 4.833334 6.171906 37 H 2.174548 3.459528 4.834220 3.183660 4.285525 38 H 1.100595 5.393394 7.049090 5.139794 6.416213 39 H 4.272835 3.398610 3.381190 1.080718 2.135605 40 H 6.525493 3.870494 2.215732 2.119797 1.081845 26 27 28 29 30 26 H 0.000000 27 H 5.539880 0.000000 28 H 4.896082 3.596050 0.000000 29 H 8.215613 8.889930 5.390231 0.000000 30 H 7.975404 8.897847 5.348126 2.591303 0.000000 31 H 9.807856 8.850382 7.156005 6.180466 8.530804 32 H 8.752983 7.873477 6.670682 6.829123 8.969855 33 H 4.160172 6.636742 4.074051 5.879385 4.523736 34 H 3.245392 6.178228 3.518535 5.269483 4.750715 35 H 7.206035 6.822974 3.366641 2.307952 2.885995 36 H 5.739280 6.059094 2.874857 4.583086 3.218173 37 H 5.807712 7.759449 4.414051 2.624792 3.335960 38 H 5.908432 8.202825 4.864904 3.781471 2.487673 39 H 4.670657 5.156580 2.693561 4.660453 5.651152 40 H 6.242413 6.085594 4.712459 5.978284 7.643737 31 32 33 34 35 31 H 0.000000 32 H 1.729822 0.000000 33 H 9.955112 9.569715 0.000000 34 H 8.558219 8.045012 1.791132 0.000000 35 H 6.166984 6.497396 4.956228 4.491054 0.000000 36 H 8.772846 8.673069 2.486335 3.069611 3.037473 37 H 6.678644 6.677837 4.084474 2.992128 3.048316 38 H 8.924442 8.928793 2.614080 2.713922 3.834999 39 H 5.379345 4.718695 4.892884 3.407305 3.602723 40 H 3.711333 2.514083 7.327458 5.735545 5.306999 36 37 38 39 40 36 H 0.000000 37 H 3.850470 0.000000 38 H 2.874045 2.405687 0.000000 39 H 4.414651 3.184643 4.835565 0.000000 40 H 6.798286 5.001981 7.077338 2.468513 0.000000 Framework group C1[X(C9H15N3O11P2)] Deg. of freedom 114 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.587084 0.353797 0.525838 2 15 0 2.044282 -1.915055 -0.619330 3 8 0 3.409530 -1.034381 -0.294106 4 8 0 2.440824 1.219398 -0.186194 5 8 0 2.961158 0.107826 1.992768 6 8 0 2.676725 -3.107943 -1.474619 7 8 0 1.256431 -1.071298 -1.717327 8 8 0 -3.125535 2.895111 0.460829 9 8 0 -1.160426 4.017746 -0.959038 10 8 0 -0.260989 0.958588 -0.538123 11 8 0 4.976163 0.836563 0.496226 12 8 0 1.306459 -2.329470 0.587014 13 8 0 -4.266338 0.733917 -0.708824 14 7 0 -4.264836 -3.604555 0.757877 15 7 0 -2.278012 -0.167090 -0.035491 16 7 0 -4.276327 -1.465733 -0.050316 17 6 0 1.562955 2.155679 0.473548 18 6 0 -1.681799 1.096225 -0.449622 19 6 0 0.346501 2.280073 -0.416947 20 6 0 -1.885172 2.253242 0.537061 21 6 0 -0.749185 3.209145 0.122506 22 6 0 -3.684477 -0.276969 -0.283403 23 6 0 -3.590223 -2.451519 0.518724 24 6 0 -1.596042 -1.161711 0.593599 25 6 0 -2.218305 -2.331043 0.903588 26 1 0 3.658382 -0.115766 2.630283 27 1 0 3.240433 -2.795040 -2.200564 28 1 0 0.843274 -0.245311 -1.373466 29 1 0 -3.721456 2.299302 -0.053322 30 1 0 -2.109830 4.178845 -0.818067 31 1 0 -5.186011 -3.691366 0.353042 32 1 0 -3.766360 -4.450042 0.986515 33 1 0 2.067152 3.124219 0.562067 34 1 0 1.297823 1.782667 1.465685 35 1 0 -2.117739 1.356125 -1.419027 36 1 0 0.643241 2.622300 -1.413386 37 1 0 -1.691643 1.871817 1.554983 38 1 0 -0.417329 3.826859 0.970805 39 1 0 -0.547915 -1.004086 0.804635 40 1 0 -1.665819 -3.127192 1.384520 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2635855 0.1459752 0.1045693 413 basis functions, 808 primitive gaussians, 413 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2961.9538395847 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -2026.58017757 A.U. after 13 cycles Convg = 0.3237D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009514462 RMS 0.001787201 Step number 29 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.99D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00298 0.00626 0.00953 0.01255 0.01525 Eigenvalues --- 0.01823 0.01891 0.02400 0.02580 0.02606 Eigenvalues --- 0.02630 0.02832 0.02883 0.03056 0.03235 Eigenvalues --- 0.03257 0.03515 0.03840 0.04081 0.04386 Eigenvalues --- 0.04855 0.05152 0.05407 0.05474 0.05523 Eigenvalues --- 0.05654 0.05669 0.05749 0.05916 0.06406 Eigenvalues --- 0.06864 0.07171 0.07246 0.07817 0.09155 Eigenvalues --- 0.11061 0.11230 0.11516 0.11668 0.13796 Eigenvalues --- 0.13965 0.14442 0.14847 0.15307 0.15644 Eigenvalues --- 0.15708 0.15985 0.15995 0.16000 0.16017 Eigenvalues --- 0.16063 0.16133 0.16289 0.16467 0.17512 Eigenvalues --- 0.17914 0.19458 0.19635 0.20723 0.21215 Eigenvalues --- 0.21681 0.21721 0.22531 0.22811 0.24542 Eigenvalues --- 0.24842 0.24991 0.25885 0.26606 0.27089 Eigenvalues --- 0.28545 0.29038 0.29765 0.33567 0.34016 Eigenvalues --- 0.34068 0.34249 0.34282 0.34391 0.34801 Eigenvalues --- 0.38598 0.41059 0.41847 0.42987 0.44026 Eigenvalues --- 0.46805 0.48937 0.49373 0.50566 0.51066 Eigenvalues --- 0.51549 0.53361 0.53706 0.55390 0.57789 Eigenvalues --- 0.61082 0.61332 0.62740 0.65998 0.67506 Eigenvalues --- 0.73474 0.76621 0.77140 0.86422 0.88074 Eigenvalues --- 0.92637 0.93432 0.95331 0.98227 0.99571 Eigenvalues --- 0.99971 1.03261 1.16944 1.635261000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.84487 0.15513 Cosine: 0.985 > 0.970 Length: 1.015 GDIIS step was calculated using 2 of the last 29 vectors. Iteration 1 RMS(Cart)= 0.04424438 RMS(Int)= 0.00119631 Iteration 2 RMS(Cart)= 0.00188065 RMS(Int)= 0.00004384 Iteration 3 RMS(Cart)= 0.00000611 RMS(Int)= 0.00004360 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004360 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.06513 0.00143 0.00099 -0.00242 -0.00143 3.06370 R2 3.02956 0.00163 -0.00070 0.00075 0.00005 3.02961 R3 3.04953 -0.00037 -0.00040 0.00131 0.00091 3.05044 R4 2.77955 0.00016 -0.00004 0.00027 0.00023 2.77979 R5 3.13106 -0.00119 -0.00043 -0.00623 -0.00665 3.12440 R6 3.02030 -0.00137 -0.00025 0.00026 0.00000 3.02031 R7 3.01068 0.00043 -0.00006 0.00487 0.00482 3.01550 R8 2.78463 0.00105 0.00007 0.00005 0.00012 2.78475 R9 2.72706 0.00139 -0.00075 0.00244 0.00169 2.72875 R10 1.83463 0.00110 -0.00010 0.00122 0.00113 1.83576 R11 1.83476 0.00116 -0.00009 0.00154 0.00145 1.83621 R12 1.86231 0.00136 0.00089 -0.00650 -0.00561 1.85670 R13 2.64312 0.00285 -0.00163 0.00741 0.00579 2.64891 R14 1.86544 0.00127 0.00010 0.00008 0.00018 1.86562 R15 2.66759 0.00120 0.00088 0.00189 0.00278 2.67037 R16 1.83915 0.00431 -0.00153 0.00863 0.00710 1.84625 R17 2.70269 -0.00176 0.00021 -0.00455 -0.00435 2.69834 R18 2.75800 -0.00164 0.00044 -0.00427 -0.00379 2.75421 R19 2.34618 -0.00106 -0.00027 -0.00073 -0.00100 2.34519 R20 2.56459 0.00079 -0.00014 0.00051 0.00037 2.56497 R21 1.90852 0.00060 -0.00016 0.00080 0.00064 1.90916 R22 1.90441 0.00058 -0.00017 0.00079 0.00062 1.90503 R23 2.75339 0.00308 0.00046 0.00647 0.00693 2.76032 R24 2.70678 0.00057 -0.00074 0.00216 0.00143 2.70821 R25 2.57038 0.00086 0.00022 0.00087 0.00110 2.57148 R26 2.54782 0.00124 0.00047 0.00083 0.00130 2.54913 R27 2.51150 -0.00049 -0.00030 0.00015 -0.00016 2.51135 R28 2.85856 0.00206 -0.00089 0.01166 0.01077 2.86933 R29 2.07019 -0.00025 0.00007 -0.00041 -0.00034 2.06985 R30 2.06471 0.00020 0.00000 0.00052 0.00052 2.06523 R31 2.89911 0.00361 0.00037 0.00608 0.00642 2.90553 R32 2.06779 0.00018 0.00022 0.00013 0.00036 2.06815 R33 2.89980 0.00302 0.00063 0.00884 0.00951 2.90930 R34 2.06842 -0.00059 -0.00006 -0.00089 -0.00095 2.06747 R35 2.91292 0.00120 0.00028 0.00559 0.00585 2.91877 R36 2.08650 -0.00141 0.00061 -0.00361 -0.00300 2.08350 R37 2.07982 0.00017 -0.00081 0.00189 0.00107 2.08090 R38 2.70224 0.00005 0.00000 0.00031 0.00030 2.70254 R39 2.57075 0.00011 -0.00015 0.00037 0.00022 2.57097 R40 2.04226 0.00072 -0.00011 0.00055 0.00044 2.04270 R41 2.04439 0.00055 -0.00009 0.00099 0.00090 2.04529 A1 1.73079 0.00863 0.00068 -0.00605 -0.00537 1.72542 A2 1.86149 -0.00075 0.00083 -0.00184 -0.00103 1.86046 A3 1.95423 -0.00255 -0.00124 0.00508 0.00384 1.95807 A4 1.78105 -0.00163 0.00019 -0.00739 -0.00720 1.77385 A5 2.08183 -0.00281 -0.00045 0.00809 0.00765 2.08947 A6 2.02042 0.00032 0.00023 0.00000 0.00024 2.02066 A7 1.74741 -0.00227 -0.00028 0.00208 0.00183 1.74924 A8 1.83512 0.00450 0.00168 -0.01768 -0.01599 1.81912 A9 1.98380 0.00002 -0.00014 0.00799 0.00784 1.99164 A10 1.79482 -0.00115 -0.00106 0.01128 0.01023 1.80504 A11 2.01122 -0.00114 0.00003 -0.00536 -0.00535 2.00587 A12 2.05504 -0.00001 -0.00018 0.00108 0.00091 2.05595 A13 2.27094 0.00951 -0.00069 -0.01475 -0.01544 2.25550 A14 2.19223 -0.00266 0.00158 -0.00273 -0.00116 2.19108 A15 1.93207 0.00052 0.00071 0.00314 0.00385 1.93592 A16 1.97069 0.00004 0.00043 0.00099 0.00141 1.97210 A17 1.99406 0.00004 -0.00087 -0.00074 -0.00160 1.99245 A18 1.86163 0.00063 0.00088 0.00030 0.00118 1.86281 A19 1.84214 -0.00300 0.00625 -0.01828 -0.01203 1.83012 A20 1.89783 0.00156 -0.00039 0.00477 0.00431 1.90214 A21 2.04406 -0.00008 0.00027 0.00274 0.00289 2.04695 A22 2.10239 0.00014 0.00039 0.00352 0.00380 2.10618 A23 2.06007 0.00004 0.00039 0.00337 0.00364 2.06371 A24 2.00327 0.00307 -0.00017 0.01052 0.01025 2.01352 A25 2.16556 -0.00248 0.00029 -0.00904 -0.00886 2.15670 A26 2.11328 -0.00056 -0.00016 -0.00030 -0.00055 2.11273 A27 2.09601 -0.00010 0.00013 -0.00011 0.00001 2.09602 A28 1.84774 0.00451 -0.00090 0.01254 0.01163 1.85937 A29 1.90771 -0.00078 0.00007 -0.00491 -0.00485 1.90285 A30 1.91904 -0.00213 0.00100 -0.00376 -0.00278 1.91627 A31 1.92301 -0.00268 -0.00059 0.00080 0.00021 1.92322 A32 1.94711 0.00082 0.00024 -0.00148 -0.00125 1.94585 A33 1.91787 0.00032 0.00015 -0.00284 -0.00270 1.91517 A34 1.91841 -0.00053 -0.00005 -0.00253 -0.00256 1.91585 A35 1.81736 -0.00165 -0.00082 0.00588 0.00503 1.82239 A36 1.94316 0.00060 -0.00072 0.00065 -0.00011 1.94305 A37 2.00079 0.00286 -0.00071 0.00789 0.00718 2.00797 A38 1.86996 -0.00153 0.00091 -0.00375 -0.00284 1.86713 A39 1.91541 0.00032 0.00131 -0.00795 -0.00663 1.90878 A40 1.88509 0.00078 -0.00001 0.00627 0.00626 1.89135 A41 1.85479 0.00090 0.00038 0.00456 0.00496 1.85975 A42 1.89691 -0.00154 -0.00105 0.00020 -0.00084 1.89607 A43 2.00098 0.00010 0.00094 -0.00452 -0.00364 1.99734 A44 1.92156 -0.00017 -0.00034 -0.00311 -0.00347 1.91809 A45 1.90108 -0.00014 -0.00002 -0.00281 -0.00283 1.89825 A46 2.01375 0.00003 0.00273 -0.01740 -0.01467 1.99908 A47 1.93296 -0.00090 0.00330 -0.01661 -0.01323 1.91973 A48 1.94359 0.00009 0.00051 0.00219 0.00273 1.94631 A49 1.76912 0.00083 -0.00155 0.01140 0.00971 1.77883 A50 1.88511 -0.00037 -0.00342 0.01159 0.00815 1.89326 A51 1.91027 0.00040 -0.00215 0.01109 0.00887 1.91914 A52 1.86031 0.00541 -0.00084 0.04219 0.04148 1.90179 A53 1.92472 -0.00234 0.00282 -0.01733 -0.01464 1.91008 A54 1.93572 -0.00098 0.00070 -0.00619 -0.00540 1.93033 A55 1.81862 -0.00253 -0.00263 0.00108 -0.00161 1.81701 A56 1.97738 -0.00129 0.00023 -0.02129 -0.02106 1.95632 A57 1.94226 0.00172 -0.00040 0.00295 0.00242 1.94468 A58 2.04545 0.00244 -0.00038 0.00710 0.00672 2.05217 A59 2.17902 -0.00268 0.00023 -0.00798 -0.00775 2.17127 A60 2.05868 0.00024 0.00014 0.00091 0.00105 2.05973 A61 2.03646 -0.00000 0.00023 -0.00073 -0.00048 2.03598 A62 2.09562 -0.00002 -0.00006 0.00035 0.00030 2.09592 A63 2.15081 0.00003 -0.00017 0.00040 0.00021 2.15102 A64 2.09971 0.00004 0.00022 0.00044 0.00068 2.10039 A65 2.06000 -0.00058 0.00021 -0.00364 -0.00343 2.05656 A66 2.12292 0.00053 -0.00040 0.00312 0.00272 2.12563 A67 2.03749 0.00041 0.00000 0.00037 0.00036 2.03786 A68 2.15029 -0.00060 -0.00015 -0.00070 -0.00085 2.14945 A69 2.09470 0.00018 0.00019 0.00007 0.00026 2.09496 D1 -0.86104 -0.00221 -0.00205 0.00062 -0.00143 -0.86247 D2 0.98205 -0.00107 -0.00138 -0.00992 -0.01130 0.97075 D3 -3.07445 -0.00297 -0.00133 -0.00779 -0.00911 -3.08355 D4 2.46738 0.00042 -0.00019 0.03721 0.03704 2.50442 D5 0.55891 -0.00083 -0.00131 0.04268 0.04134 0.60025 D6 -1.69237 0.00223 -0.00147 0.04338 0.04192 -1.65046 D7 1.69626 -0.00398 -0.00479 -0.02203 -0.02683 1.66943 D8 -2.78007 0.00458 -0.00373 -0.03177 -0.03550 -2.81557 D9 -0.49076 -0.00024 -0.00400 -0.02724 -0.03124 -0.52199 D10 3.12626 0.00072 0.00304 -0.00261 0.00042 3.12668 D11 1.26950 0.00151 0.00383 -0.01067 -0.00685 1.26265 D12 -1.00255 -0.00210 0.00282 -0.00370 -0.00086 -1.00341 D13 -0.88914 -0.00220 0.00037 0.00041 0.00077 -0.88837 D14 0.99984 0.00158 0.00178 -0.01472 -0.01293 0.98691 D15 -3.02424 -0.00013 0.00072 -0.00798 -0.00725 -3.03150 D16 -1.25200 -0.00438 -0.00986 -0.09671 -0.10661 -1.35861 D17 -3.07377 -0.00291 -0.00969 -0.09739 -0.10704 3.10238 D18 0.97763 -0.00042 -0.00871 -0.10054 -0.10924 0.86839 D19 -2.74596 -0.00368 0.00108 -0.00321 -0.00214 -2.74810 D20 1.46627 -0.00263 0.00223 -0.00857 -0.00632 1.45994 D21 -0.64040 -0.00120 0.00137 0.00037 0.00173 -0.63866 D22 0.27487 0.00209 -0.00841 0.13530 0.12686 0.40173 D23 2.27135 0.00255 -0.00626 0.12734 0.12112 2.39247 D24 -1.88182 0.00249 -0.00633 0.13141 0.12507 -1.75675 D25 2.55932 -0.00019 0.07944 -0.02856 0.05073 2.61004 D26 0.59557 0.00105 0.08163 -0.04366 0.03806 0.63363 D27 -1.56406 0.00118 0.07960 -0.03085 0.04881 -1.51525 D28 -2.74826 -0.00232 0.00301 -0.00111 0.00189 -2.74637 D29 -0.59702 -0.00017 0.00165 0.01045 0.01210 -0.58492 D30 1.46569 -0.00045 0.00237 0.00477 0.00711 1.47280 D31 2.41152 0.00092 -0.00727 0.02092 0.01369 2.42521 D32 0.25632 -0.00016 -0.00861 0.02012 0.01155 0.26787 D33 -1.78724 0.00030 -0.00827 0.02089 0.01265 -1.77459 D34 0.17331 -0.00021 -0.00110 -0.00956 -0.01068 0.16263 D35 -2.99321 -0.00001 -0.00084 -0.00861 -0.00947 -3.00268 D36 2.89634 0.00003 0.00178 0.01619 0.01799 2.91433 D37 -0.27018 0.00023 0.00204 0.01714 0.01920 -0.25098 D38 -2.83804 0.00005 -0.00069 -0.01436 -0.01505 -2.85309 D39 1.40560 0.00068 0.00084 -0.02511 -0.02427 1.38133 D40 -0.72425 -0.00047 -0.00104 -0.01732 -0.01837 -0.74262 D41 0.35304 -0.00056 0.00009 -0.04138 -0.04129 0.31174 D42 -1.68650 0.00008 0.00162 -0.05213 -0.05052 -1.73702 D43 2.46683 -0.00107 -0.00026 -0.04434 -0.04461 2.42222 D44 -0.10481 0.00028 0.00247 -0.01530 -0.01295 -0.11775 D45 3.02749 0.00007 0.00196 -0.01128 -0.00945 3.01803 D46 2.98893 0.00080 0.00173 0.01055 0.01231 3.00123 D47 -0.16196 0.00059 0.00122 0.01457 0.01580 -0.14616 D48 -3.10023 0.00023 -0.00128 0.01657 0.01516 -3.08507 D49 0.00597 0.00007 0.00002 0.01428 0.01420 0.02017 D50 0.09382 -0.00050 -0.00045 -0.01234 -0.01279 0.08103 D51 -3.08316 -0.00066 0.00085 -0.01463 -0.01375 -3.09691 D52 -3.03578 -0.00045 -0.00156 -0.00396 -0.00559 -3.04137 D53 0.11589 -0.00025 -0.00100 -0.00841 -0.00944 0.10645 D54 3.10797 0.00013 0.00041 0.00149 0.00191 3.10988 D55 -0.00783 -0.00007 0.00014 0.00051 0.00065 -0.00718 D56 1.04802 -0.00133 0.00626 -0.03890 -0.03264 1.01538 D57 3.11187 0.00041 0.00732 -0.03158 -0.02426 3.08761 D58 -1.02074 0.00017 0.00772 -0.04109 -0.03336 -1.05410 D59 3.10881 -0.00108 0.00554 -0.03718 -0.03164 3.07717 D60 -1.11053 0.00066 0.00660 -0.02986 -0.02326 -1.13379 D61 1.04005 0.00042 0.00700 -0.03937 -0.03236 1.00769 D62 -1.03920 -0.00197 0.00548 -0.04125 -0.03578 -1.07499 D63 1.02464 -0.00024 0.00653 -0.03393 -0.02741 0.99723 D64 -3.10797 -0.00048 0.00694 -0.04345 -0.03650 3.13871 D65 2.77251 0.00068 0.01070 -0.05667 -0.04604 2.72647 D66 0.68351 0.00121 0.00632 -0.03529 -0.02906 0.65445 D67 -1.32347 0.00052 0.01057 -0.05714 -0.04665 -1.37011 D68 -1.41410 0.00051 0.00970 -0.05142 -0.04172 -1.45582 D69 2.78008 0.00104 0.00531 -0.03003 -0.02473 2.75535 D70 0.77311 0.00035 0.00957 -0.05189 -0.04232 0.73079 D71 0.69084 0.00073 0.01137 -0.05678 -0.04543 0.64542 D72 -1.39816 0.00126 0.00698 -0.03540 -0.02844 -1.42660 D73 2.87805 0.00057 0.01124 -0.05725 -0.04603 2.83202 D74 -1.85029 0.00279 0.01031 -0.04056 -0.03036 -1.88064 D75 0.18548 0.00132 0.01194 -0.04139 -0.02944 0.15604 D76 2.29915 0.00105 0.00987 -0.04891 -0.03897 2.26018 D77 2.35201 0.00114 0.00950 -0.04885 -0.03945 2.31256 D78 -1.89541 -0.00034 0.01113 -0.04969 -0.03853 -1.93394 D79 0.21826 -0.00060 0.00906 -0.05721 -0.04806 0.17020 D80 0.19049 0.00139 0.00928 -0.03930 -0.03012 0.16037 D81 2.22625 -0.00008 0.01091 -0.04014 -0.02920 2.19705 D82 -1.94327 -0.00035 0.00884 -0.04765 -0.03873 -1.98200 D83 -0.67326 0.00260 -0.01579 0.11064 0.09482 -0.57844 D84 -2.66368 -0.00129 -0.01467 0.06906 0.05435 -2.60934 D85 1.48258 0.00089 -0.01313 0.09243 0.07933 1.56192 D86 1.47231 0.00268 -0.01186 0.08879 0.07685 1.54917 D87 -0.51812 -0.00121 -0.01074 0.04721 0.03638 -0.48173 D88 -2.65503 0.00097 -0.00919 0.07058 0.06137 -2.59366 D89 -2.82266 0.00282 -0.01716 0.11142 0.09425 -2.72841 D90 1.47010 -0.00107 -0.01604 0.06984 0.05377 1.52388 D91 -0.66682 0.00111 -0.01449 0.09321 0.07876 -0.58806 D92 3.10631 -0.00005 0.00035 0.00098 0.00135 3.10766 D93 0.00482 0.00008 -0.00117 0.00860 0.00742 0.01224 D94 -0.06192 0.00016 0.00064 0.00198 0.00264 -0.05928 D95 3.11978 0.00029 -0.00088 0.00959 0.00870 3.12849 D96 0.01545 0.00012 -0.00043 0.00403 0.00358 0.01904 D97 3.11829 -0.00003 0.00103 -0.00335 -0.00231 3.11598 D98 -3.08944 0.00030 -0.00179 0.00654 0.00471 -3.08473 D99 0.01339 0.00016 -0.00033 -0.00083 -0.00118 0.01221 Item Value Threshold Converged? Maximum Force 0.009514 0.002500 NO RMS Force 0.001787 0.001667 NO Maximum Displacement 0.232024 0.010000 NO RMS Displacement 0.043831 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.958470 0.000000 3 O 1.621238 1.653362 0.000000 4 O 1.603202 3.162288 2.449333 0.000000 5 O 1.614226 3.402939 2.594058 2.493938 0.000000 6 O 4.095972 1.598278 2.495230 4.500601 4.723029 7 O 3.495970 1.595732 2.564540 2.937403 4.202068 8 O 7.196852 7.160237 7.690423 5.859763 6.882842 9 O 6.224127 6.822589 6.918640 4.682650 6.414321 10 O 4.051627 3.699187 4.210819 2.741443 4.178242 11 O 1.471000 4.166830 2.567801 2.659376 2.614320 12 O 3.511955 1.473628 2.626007 3.783990 3.238242 13 O 7.982308 6.873520 7.926725 6.770958 7.727429 14 N 8.761564 6.637633 8.129804 8.279322 8.165353 15 N 5.915010 4.704146 5.772840 4.914494 5.601573 16 N 8.082137 6.358044 7.704020 7.224674 7.645617 17 C 2.710467 4.236019 3.771012 1.443993 2.911451 18 C 5.418870 4.805863 5.544025 4.136786 5.325603 19 C 3.900380 4.536606 4.537398 2.374561 4.164523 20 C 5.813714 5.864151 6.320586 4.526135 5.500139 21 C 5.214405 5.893506 5.977276 3.786981 5.170565 22 C 7.346194 5.976965 7.151140 6.307468 7.007532 23 C 7.679041 5.744185 7.166392 7.066255 7.140705 24 C 5.374936 3.874334 5.063170 4.716179 4.899195 25 C 6.368224 4.492488 5.858239 5.914265 5.780862 26 H 2.160848 4.011700 3.064571 3.347710 0.971441 27 H 4.181461 2.170701 2.602036 4.547922 5.101316 28 H 3.404391 2.189762 2.923567 2.472439 3.963964 29 H 7.608850 7.183837 7.909464 6.283793 7.321769 30 H 7.030782 7.463511 7.689068 5.518410 7.078477 31 H 9.639026 7.489596 9.004456 9.063952 9.090950 32 H 8.756368 6.496582 8.011183 8.448264 8.136441 33 H 3.153434 5.158794 4.444812 2.077506 3.471997 34 H 2.854028 4.325654 3.954018 2.085260 2.417670 35 H 6.123055 5.367236 6.150697 4.732123 6.234568 36 H 4.222880 4.833052 4.756788 2.620175 4.838395 37 H 5.652645 5.801344 6.229290 4.593666 5.041648 38 H 5.284150 6.413589 6.292655 4.021865 5.067309 39 H 4.324867 3.034359 4.067861 3.801780 3.839623 40 H 6.303213 4.301827 5.672925 6.122584 5.626062 6 7 8 9 10 6 O 0.000000 7 O 2.506954 0.000000 8 O 8.576973 6.289303 0.000000 9 O 8.187783 5.747646 2.606119 0.000000 10 O 5.112434 2.787257 3.590586 3.271692 0.000000 11 O 4.982843 4.701463 8.370637 7.101953 5.353097 12 O 2.590647 2.628911 6.878702 7.038036 3.823099 13 O 7.993993 5.942876 2.709139 4.604173 4.038482 14 N 7.247255 6.549674 6.668094 8.465919 6.199771 15 N 5.934249 4.025315 3.238408 4.481461 2.362948 16 N 7.267358 5.810024 4.579235 6.435654 4.718118 17 C 5.716497 3.868420 4.768168 3.618539 2.413358 18 C 6.147041 3.867625 2.473680 3.064677 1.427899 19 C 5.970778 3.684199 3.620696 2.404375 1.457465 20 C 7.335807 5.100937 1.401744 2.415627 2.344359 21 C 7.372525 5.064026 2.414738 1.413097 2.402737 22 C 7.063138 5.230146 3.329421 5.090629 3.655179 23 C 6.560243 5.505287 5.424442 7.124284 4.874463 24 C 5.080192 3.633833 4.389171 5.469865 2.731302 25 C 5.422965 4.490778 5.386918 6.749064 4.073614 26 H 5.146498 5.006514 7.749858 7.306950 5.145750 27 H 0.971681 2.681923 8.948945 8.293462 5.409170 28 H 3.408382 0.982523 5.349438 4.805731 1.813332 29 H 8.508841 6.254303 0.987243 3.251266 3.754341 30 H 8.841232 6.393297 2.000505 0.976994 3.794399 31 H 8.054421 7.268420 6.955960 8.859982 6.831987 32 H 6.955627 6.615801 7.457813 9.129785 6.616318 33 H 6.566094 4.783703 5.230485 3.687108 3.370077 34 H 5.886731 4.258679 4.711598 4.112357 2.695141 35 H 6.556956 4.175214 2.598421 2.945888 2.091275 36 H 6.099782 3.741897 4.175777 2.377263 2.083339 37 H 7.332134 5.329667 2.077043 3.331197 2.730912 38 H 7.948296 5.787485 2.940648 2.074691 3.227691 39 H 4.404685 3.021948 4.736103 5.389581 2.362151 40 H 5.084237 4.663097 6.339156 7.581116 4.706574 11 12 13 14 15 11 O 0.000000 12 O 4.841012 0.000000 13 O 9.347810 6.497424 0.000000 14 N 10.221062 5.675742 4.575306 0.000000 15 N 7.342983 4.231223 2.289298 4.050869 0.000000 16 N 9.542292 5.667821 2.291629 2.286210 2.385260 17 C 3.648519 4.497317 6.149925 8.202288 4.530464 18 C 6.738733 4.669330 2.646437 5.503874 1.460696 19 C 4.947105 4.818754 4.902732 7.563748 3.609306 20 C 7.021744 5.603271 3.090815 6.351777 2.529699 21 C 6.209485 5.931022 4.418754 7.712461 3.723656 22 C 8.770959 5.460948 1.241019 3.535247 1.433124 23 C 9.149106 4.864196 3.477458 1.357323 2.693929 24 C 6.844339 3.099495 3.528512 3.622478 1.360768 25 C 7.832113 3.489273 4.024473 2.415334 2.360758 26 H 2.694092 3.776086 8.616374 8.782345 6.474476 27 H 4.863857 3.422950 8.460671 8.049218 6.484208 28 H 4.694994 2.864013 5.240345 6.392111 3.345275 29 H 8.860029 6.873017 1.774793 6.000652 2.862556 30 H 7.971383 7.546469 4.182660 8.318755 4.498491 31 H 11.103613 6.608895 4.638125 1.010286 4.590441 32 H 10.188089 5.468722 5.476206 1.008100 4.653650 33 H 3.677963 5.506962 6.930936 9.253755 5.502001 34 H 3.894166 4.232388 6.104275 7.808274 4.375284 35 H 7.382060 5.422057 2.391075 5.830147 2.065191 36 H 5.094573 5.395001 5.337672 8.211109 4.264187 37 H 6.886953 5.301498 3.568073 6.115032 2.657185 38 H 6.144347 6.363361 5.245831 8.365995 4.512171 39 H 5.794758 2.253689 4.379320 4.538703 2.096104 40 H 7.727676 3.102453 5.106062 2.715807 3.341160 16 17 18 19 20 16 N 0.000000 17 C 6.904633 0.000000 18 C 3.678218 3.549164 0.000000 19 C 5.967181 1.518382 2.348854 0.000000 20 C 4.474975 3.478322 1.537540 2.432065 0.000000 21 C 5.881783 2.570974 2.393874 1.539537 1.544545 22 C 1.348939 5.851574 2.445621 4.785516 3.219733 23 C 1.328947 6.918048 4.148861 6.222572 5.028359 24 C 2.774034 4.584720 2.486664 4.067278 3.457092 25 C 2.427996 5.882249 3.724067 5.427112 4.642252 26 H 8.428517 3.779723 6.266187 5.101774 6.384218 27 H 7.918972 5.867887 6.524211 6.120014 7.716418 28 H 5.375135 3.107703 2.974587 2.745950 4.144185 29 H 3.813318 5.347989 2.412323 4.105422 1.932955 30 H 6.192974 4.401256 3.216005 3.172486 2.353408 31 H 2.439641 8.939593 5.997458 8.179773 6.823175 32 H 3.202974 8.504722 6.104120 8.006345 7.005765 33 H 7.875701 1.095320 4.397121 2.157162 4.085882 34 H 6.660390 1.092874 3.636602 2.171548 3.384849 35 H 3.821271 4.228013 1.094418 2.820314 2.162802 36 H 6.543805 2.152494 2.936770 1.094059 3.206147 37 H 4.502035 3.516389 2.157325 2.903516 1.102542 38 H 6.633684 2.614872 3.327724 2.204025 2.200126 39 H 3.853757 3.808125 2.685961 3.591846 3.562784 40 H 3.411176 6.251114 4.603212 6.026669 5.488625 21 22 23 24 25 21 C 0.000000 22 C 4.599154 0.000000 23 C 6.364537 2.320224 0.000000 24 C 4.488034 2.432549 2.376626 0.000000 25 C 5.797812 2.789486 1.430121 1.360500 0.000000 26 H 6.052893 7.860937 7.837683 5.685444 6.448777 27 H 7.591731 7.620229 7.314805 5.770668 6.224585 28 H 4.087680 4.620438 5.221608 3.161374 4.241522 29 H 3.148392 2.588967 4.802761 4.131350 4.982739 30 H 1.912953 4.854571 7.012347 5.615560 6.808700 31 H 8.229766 3.786358 2.029801 4.401388 3.313064 32 H 8.295526 4.366509 2.062704 3.962876 2.627766 33 H 2.867019 6.761300 7.957221 5.647495 6.952778 34 H 2.825463 5.701139 6.569440 4.257986 5.475853 35 H 2.797753 2.551025 4.521317 3.252881 4.350081 36 H 2.156530 5.338554 6.876157 4.812885 6.151547 37 H 2.182612 3.435618 4.846671 3.233461 4.327711 38 H 1.101162 5.401504 7.044242 5.124824 6.402621 39 H 4.275469 3.398573 3.382656 1.080950 2.137496 40 H 6.537153 3.871676 2.215781 2.120454 1.082322 26 27 28 29 30 26 H 0.000000 27 H 5.524878 0.000000 28 H 4.866037 3.623400 0.000000 29 H 8.208345 8.909678 5.375503 0.000000 30 H 7.965659 9.008686 5.439936 2.654632 0.000000 31 H 9.737313 8.815324 7.092754 6.192209 8.629484 32 H 8.675875 7.803857 6.585254 6.848158 9.058916 33 H 4.190174 6.616367 4.066558 5.928340 4.522683 34 H 3.244971 6.194339 3.518319 5.308232 4.735447 35 H 7.193816 6.833898 3.350315 2.323725 3.019266 36 H 5.759511 6.084839 2.904336 4.595407 3.278561 37 H 5.849144 7.813283 4.418172 2.583403 3.284305 38 H 5.852621 8.183521 4.834160 3.827494 2.460271 39 H 4.634446 5.085570 2.557258 4.679692 5.700487 40 H 6.169892 5.972684 4.586372 6.004823 7.712018 31 32 33 34 35 31 H 0.000000 32 H 1.732284 0.000000 33 H 9.972587 9.578951 0.000000 34 H 8.592038 8.078880 1.789512 0.000000 35 H 6.178023 6.499895 4.969373 4.517437 0.000000 36 H 8.773068 8.662629 2.476609 3.071445 3.032784 37 H 6.676738 6.701568 4.172086 3.078140 3.045994 38 H 8.924722 8.919393 2.621593 2.652373 3.857502 39 H 5.383476 4.723516 4.893367 3.449341 3.578054 40 H 3.712531 2.513501 7.329054 5.771259 5.293015 36 37 38 39 40 36 H 0.000000 37 H 3.875767 0.000000 38 H 2.876557 2.398687 0.000000 39 H 4.378519 3.262123 4.811361 0.000000 40 H 6.769634 5.062177 7.060682 2.471736 0.000000 Framework group C1[X(C9H15N3O11P2)] Deg. of freedom 114 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.581941 0.364898 0.524358 2 15 0 2.057912 -1.901857 -0.612173 3 8 0 3.423276 -1.025092 -0.294889 4 8 0 2.429132 1.211403 -0.200016 5 8 0 2.936060 0.116814 1.982787 6 8 0 2.682218 -3.100040 -1.466041 7 8 0 1.280164 -1.035400 -1.703375 8 8 0 -3.147668 2.912055 0.386417 9 8 0 -1.203156 4.084325 -0.892845 10 8 0 -0.279026 0.964936 -0.547354 11 8 0 4.966763 0.860885 0.514022 12 8 0 1.316155 -2.317554 0.591393 13 8 0 -4.307067 0.692574 -0.647569 14 7 0 -4.195523 -3.663255 0.748045 15 7 0 -2.281395 -0.179876 -0.034082 16 7 0 -4.260507 -1.511194 -0.020829 17 6 0 1.562156 2.170577 0.442986 18 6 0 -1.698157 1.091980 -0.453426 19 6 0 0.324196 2.286376 -0.428524 20 6 0 -1.914100 2.260365 0.522421 21 6 0 -0.765668 3.217193 0.133571 22 6 0 -3.691888 -0.309973 -0.251864 23 6 0 -3.544073 -2.496465 0.510266 24 6 0 -1.566396 -1.179080 0.550775 25 6 0 -2.162774 -2.363208 0.855958 26 1 0 3.620107 -0.126284 2.628294 27 1 0 3.245251 -2.792817 -2.195953 28 1 0 0.799628 -0.261790 -1.334641 29 1 0 -3.762916 2.269463 -0.041592 30 1 0 -2.139120 4.269364 -0.682491 31 1 0 -5.130941 -3.755172 0.377608 32 1 0 -3.682619 -4.504205 0.962520 33 1 0 2.076818 3.135836 0.498883 34 1 0 1.312223 1.826858 1.449844 35 1 0 -2.140428 1.342243 -1.422712 36 1 0 0.603301 2.634414 -1.427491 37 1 0 -1.763647 1.889822 1.549875 38 1 0 -0.410582 3.793250 1.002266 39 1 0 -0.513753 -1.009200 0.728361 40 1 0 -1.583739 -3.162948 1.299302 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2617554 0.1466721 0.1042468 413 basis functions, 808 primitive gaussians, 413 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2961.4959061544 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -2026.58148519 A.U. after 12 cycles Convg = 0.6602D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.013394597 RMS 0.001829804 Step number 30 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.13D-01 RLast= 4.41D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00310 0.00738 0.00935 0.01207 0.01526 Eigenvalues --- 0.01780 0.01891 0.02389 0.02560 0.02607 Eigenvalues --- 0.02630 0.02831 0.02878 0.02953 0.03250 Eigenvalues --- 0.03281 0.03612 0.03764 0.04060 0.04416 Eigenvalues --- 0.04838 0.05138 0.05354 0.05445 0.05518 Eigenvalues --- 0.05652 0.05709 0.05750 0.05979 0.06391 Eigenvalues --- 0.06756 0.07066 0.07221 0.07775 0.09140 Eigenvalues --- 0.11023 0.11460 0.11637 0.12808 0.13806 Eigenvalues --- 0.14039 0.14467 0.14787 0.15224 0.15563 Eigenvalues --- 0.15696 0.15988 0.15997 0.16000 0.16010 Eigenvalues --- 0.16088 0.16198 0.16329 0.16504 0.17607 Eigenvalues --- 0.17910 0.19461 0.19605 0.20760 0.21631 Eigenvalues --- 0.21684 0.22215 0.22547 0.22871 0.24576 Eigenvalues --- 0.24826 0.24992 0.25986 0.26538 0.27413 Eigenvalues --- 0.28406 0.28918 0.29794 0.33629 0.34000 Eigenvalues --- 0.34186 0.34283 0.34310 0.34405 0.34718 Eigenvalues --- 0.38397 0.40888 0.41412 0.42815 0.44294 Eigenvalues --- 0.46448 0.48924 0.49347 0.50464 0.50977 Eigenvalues --- 0.51437 0.53173 0.53464 0.55465 0.57685 Eigenvalues --- 0.61082 0.61286 0.62633 0.65999 0.67506 Eigenvalues --- 0.73522 0.76476 0.77144 0.82911 0.87568 Eigenvalues --- 0.92532 0.93516 0.94896 0.98229 0.99561 Eigenvalues --- 0.99966 1.02570 1.11576 1.645381000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.91426 0.06334 0.02240 Cosine: 0.995 > 0.840 Length: 0.997 GDIIS step was calculated using 3 of the last 30 vectors. Iteration 1 RMS(Cart)= 0.04291622 RMS(Int)= 0.00065186 Iteration 2 RMS(Cart)= 0.00083307 RMS(Int)= 0.00002674 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00002674 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.06370 0.00335 0.00027 -0.00033 -0.00006 3.06363 R2 3.02961 0.00137 -0.00010 0.00034 0.00024 3.02985 R3 3.05044 -0.00044 -0.00014 -0.00009 -0.00022 3.05022 R4 2.77979 -0.00022 -0.00003 0.00007 0.00005 2.77984 R5 3.12440 0.00063 0.00051 -0.00309 -0.00259 3.12182 R6 3.02031 -0.00161 -0.00004 -0.00214 -0.00218 3.01813 R7 3.01550 -0.00152 -0.00042 0.00129 0.00087 3.01637 R8 2.78475 0.00106 -0.00000 0.00118 0.00118 2.78593 R9 2.72875 0.00065 -0.00025 -0.00040 -0.00065 2.72810 R10 1.83576 0.00048 -0.00011 0.00080 0.00069 1.83645 R11 1.83621 0.00057 -0.00014 0.00123 0.00109 1.83730 R12 1.85670 0.00441 0.00061 0.00021 0.00082 1.85752 R13 2.64891 0.00101 -0.00073 0.00516 0.00443 2.65334 R14 1.86562 0.00173 -0.00000 0.00319 0.00319 1.86881 R15 2.67037 -0.00223 -0.00011 -0.00099 -0.00110 2.66926 R16 1.84625 0.00084 -0.00083 0.00541 0.00458 1.85084 R17 2.69834 -0.00042 0.00040 -0.00342 -0.00300 2.69534 R18 2.75421 -0.00122 0.00039 -0.00213 -0.00177 2.75244 R19 2.34519 -0.00071 0.00005 -0.00049 -0.00045 2.34474 R20 2.56497 0.00010 -0.00005 0.00004 -0.00001 2.56496 R21 1.90916 0.00015 -0.00008 0.00041 0.00033 1.90950 R22 1.90503 0.00011 -0.00008 0.00040 0.00032 1.90536 R23 2.76032 0.00167 -0.00053 0.00606 0.00553 2.76585 R24 2.70821 -0.00145 -0.00023 -0.00332 -0.00354 2.70467 R25 2.57148 0.00085 -0.00006 0.00252 0.00246 2.57394 R26 2.54913 0.00116 -0.00004 0.00160 0.00155 2.55068 R27 2.51135 -0.00040 -0.00003 0.00002 -0.00001 2.51133 R28 2.86933 -0.00125 -0.00105 -0.00020 -0.00125 2.86807 R29 2.06985 -0.00023 0.00004 -0.00047 -0.00043 2.06942 R30 2.06523 0.00019 -0.00004 0.00025 0.00021 2.06544 R31 2.90553 0.00182 -0.00050 0.00584 0.00537 2.91090 R32 2.06815 0.00054 0.00000 0.00134 0.00134 2.06950 R33 2.90930 -0.00067 -0.00072 0.00257 0.00181 2.91111 R34 2.06747 0.00029 0.00007 -0.00024 -0.00017 2.06730 R35 2.91877 0.00147 -0.00046 0.00969 0.00924 2.92801 R36 2.08350 -0.00063 0.00035 -0.00327 -0.00292 2.08058 R37 2.08090 0.00013 -0.00021 -0.00037 -0.00058 2.08031 R38 2.70254 -0.00010 -0.00003 0.00016 0.00013 2.70267 R39 2.57097 -0.00041 -0.00004 -0.00059 -0.00063 2.57034 R40 2.04270 0.00001 -0.00005 0.00035 0.00030 2.04300 R41 2.04529 0.00022 -0.00009 0.00079 0.00070 2.04599 A1 1.72542 0.01063 0.00056 0.01286 0.01341 1.73883 A2 1.86046 0.00060 0.00021 0.00047 0.00069 1.86115 A3 1.95807 -0.00465 -0.00051 -0.00336 -0.00389 1.95418 A4 1.77385 -0.00220 0.00065 -0.00652 -0.00588 1.76796 A5 2.08947 -0.00312 -0.00072 0.00136 0.00062 2.09010 A6 2.02066 0.00049 0.00001 -0.00289 -0.00289 2.01778 A7 1.74924 -0.00242 -0.00020 -0.00524 -0.00540 1.74384 A8 1.81912 0.00678 0.00161 0.01508 0.01664 1.83577 A9 1.99164 -0.00122 -0.00069 0.00107 0.00030 1.99194 A10 1.80504 -0.00373 -0.00103 -0.00999 -0.01101 1.79404 A11 2.00587 -0.00022 0.00046 -0.00416 -0.00371 2.00216 A12 2.05595 0.00067 -0.00010 0.00269 0.00249 2.05844 A13 2.25550 0.01339 0.00122 0.00511 0.00634 2.26184 A14 2.19108 -0.00378 0.00033 0.00086 0.00118 2.19226 A15 1.93592 0.00043 -0.00023 0.00355 0.00332 1.93924 A16 1.97210 0.00012 -0.00006 0.00334 0.00328 1.97538 A17 1.99245 0.00083 0.00001 -0.00081 -0.00080 1.99166 A18 1.86281 0.00022 0.00003 0.00315 0.00318 1.86599 A19 1.83012 -0.00167 0.00193 -0.00993 -0.00800 1.82212 A20 1.90214 0.00038 -0.00043 0.00472 0.00417 1.90631 A21 2.04695 -0.00008 -0.00021 0.00039 0.00018 2.04713 A22 2.10618 0.00008 -0.00027 0.00159 0.00132 2.10751 A23 2.06371 0.00004 -0.00026 0.00132 0.00107 2.06477 A24 2.01352 -0.00029 -0.00090 0.00399 0.00305 2.01657 A25 2.15670 0.00067 0.00080 -0.00242 -0.00165 2.15505 A26 2.11273 -0.00038 0.00002 -0.00119 -0.00119 2.11155 A27 2.09602 -0.00014 0.00002 -0.00058 -0.00056 2.09546 A28 1.85937 0.00391 -0.00113 -0.00320 -0.00433 1.85504 A29 1.90285 -0.00125 0.00043 0.00270 0.00310 1.90595 A30 1.91627 -0.00064 0.00038 0.00216 0.00255 1.91882 A31 1.92322 -0.00286 -0.00010 -0.00705 -0.00715 1.91607 A32 1.94585 0.00033 0.00014 0.00519 0.00534 1.95119 A33 1.91517 0.00054 0.00025 0.00014 0.00040 1.91557 A34 1.91585 0.00098 0.00021 -0.00565 -0.00542 1.91043 A35 1.82239 -0.00038 -0.00055 0.00009 -0.00051 1.82188 A36 1.94305 -0.00051 -0.00010 -0.00280 -0.00286 1.94019 A37 2.00797 -0.00031 -0.00072 0.00447 0.00376 2.01172 A38 1.86713 -0.00036 0.00037 0.00346 0.00381 1.87093 A39 1.90878 0.00056 0.00076 0.00008 0.00084 1.90962 A40 1.89135 0.00034 -0.00054 0.00168 0.00115 1.89251 A41 1.85975 0.00060 -0.00037 0.00540 0.00493 1.86468 A42 1.89607 -0.00025 -0.00008 -0.00828 -0.00834 1.88773 A43 1.99734 -0.00066 0.00045 0.00151 0.00203 1.99936 A44 1.91809 0.00010 0.00025 -0.00261 -0.00239 1.91570 A45 1.89825 -0.00012 0.00024 0.00190 0.00213 1.90038 A46 1.99908 0.00051 0.00165 0.00029 0.00197 2.00105 A47 1.91973 -0.00001 0.00161 -0.01024 -0.00863 1.91110 A48 1.94631 -0.00071 -0.00016 -0.00128 -0.00144 1.94487 A49 1.77883 -0.00080 -0.00106 0.00045 -0.00063 1.77820 A50 1.89326 0.00045 -0.00119 0.00049 -0.00072 1.89254 A51 1.91914 0.00060 -0.00107 0.01117 0.01015 1.92929 A52 1.90179 -0.00143 -0.00368 0.00789 0.00419 1.90598 A53 1.91008 0.00124 0.00166 -0.00111 0.00059 1.91067 A54 1.93033 0.00073 0.00056 0.00672 0.00726 1.93759 A55 1.81701 -0.00023 -0.00024 -0.00861 -0.00893 1.80809 A56 1.95632 -0.00005 0.00184 -0.01157 -0.00968 1.94664 A57 1.94468 -0.00031 -0.00027 0.00602 0.00571 1.95039 A58 2.05217 -0.00015 -0.00063 -0.00084 -0.00147 2.05070 A59 2.17127 -0.00022 0.00070 -0.00125 -0.00056 2.17071 A60 2.05973 0.00037 -0.00007 0.00208 0.00202 2.06175 A61 2.03598 0.00024 0.00008 0.00050 0.00058 2.03656 A62 2.09592 -0.00006 -0.00003 0.00004 0.00000 2.09592 A63 2.15102 -0.00018 -0.00004 -0.00050 -0.00054 2.15048 A64 2.10039 0.00017 -0.00003 0.00063 0.00060 2.10100 A65 2.05656 0.00008 0.00033 0.00020 0.00051 2.05707 A66 2.12563 -0.00024 -0.00029 -0.00055 -0.00085 2.12478 A67 2.03786 0.00019 -0.00003 0.00038 0.00035 2.03821 A68 2.14945 -0.00023 0.00005 0.00009 0.00014 2.14959 A69 2.09496 0.00004 0.00001 -0.00053 -0.00052 2.09444 D1 -0.86247 -0.00080 -0.00017 0.01657 0.01639 -0.84608 D2 0.97075 0.00072 0.00077 0.01421 0.01498 0.98573 D3 -3.08355 -0.00143 0.00059 0.00853 0.00912 -3.07443 D4 2.50442 0.00325 -0.00320 0.02359 0.02036 2.52478 D5 0.60025 0.00025 -0.00373 0.02114 0.01742 0.61767 D6 -1.65046 0.00384 -0.00381 0.02995 0.02616 -1.62430 D7 1.66943 -0.00522 0.00161 -0.00762 -0.00601 1.66343 D8 -2.81557 0.00566 0.00250 0.00410 0.00659 -2.80898 D9 -0.52199 0.00008 0.00210 -0.00152 0.00059 -0.52140 D10 3.12668 0.00114 0.00040 0.01050 0.01089 3.13757 D11 1.26265 0.00408 0.00114 0.01883 0.02001 1.28266 D12 -1.00341 -0.00133 0.00048 0.00259 0.00305 -1.00036 D13 -0.88837 -0.00309 -0.00001 -0.01113 -0.01115 -0.89951 D14 0.98691 0.00238 0.00137 0.00063 0.00198 0.98889 D15 -3.03150 0.00012 0.00073 -0.00679 -0.00605 -3.03755 D16 -1.35861 -0.00351 0.00772 -0.04120 -0.03356 -1.39217 D17 3.10238 -0.00181 0.00778 -0.03702 -0.02921 3.07317 D18 0.86839 0.00119 0.00811 -0.02483 -0.01669 0.85170 D19 -2.74810 -0.00297 0.00034 -0.03713 -0.03679 -2.78489 D20 1.45994 -0.00110 0.00086 -0.02843 -0.02756 1.43238 D21 -0.63866 -0.00060 0.00005 -0.03159 -0.03154 -0.67020 D22 0.40173 0.00148 -0.01209 0.07386 0.06179 0.46352 D23 2.39247 0.00078 -0.01129 0.06781 0.05648 2.44895 D24 -1.75675 0.00105 -0.01164 0.07402 0.06240 -1.69435 D25 2.61004 -0.00105 0.00712 -0.09748 -0.09039 2.51965 D26 0.63363 -0.00066 0.00852 -0.09090 -0.08236 0.55127 D27 -1.51525 -0.00160 0.00731 -0.10220 -0.09488 -1.61013 D28 -2.74637 -0.00042 0.00027 0.01529 0.01556 -2.73081 D29 -0.58492 -0.00048 -0.00080 0.01758 0.01677 -0.56815 D30 1.47280 -0.00029 -0.00027 0.01633 0.01605 1.48884 D31 2.42521 -0.00004 -0.00222 -0.02150 -0.02377 2.40144 D32 0.26787 0.00019 -0.00223 -0.02750 -0.02984 0.23803 D33 -1.77459 0.00014 -0.00228 -0.02839 -0.03070 -1.80529 D34 0.16263 -0.00010 0.00076 -0.00350 -0.00274 0.15989 D35 -3.00268 0.00003 0.00069 -0.00159 -0.00090 -3.00358 D36 2.91433 -0.00000 -0.00129 0.00608 0.00480 2.91913 D37 -0.25098 0.00013 -0.00135 0.00799 0.00664 -0.24434 D38 -2.85309 0.00017 0.00119 -0.01329 -0.01213 -2.86522 D39 1.38133 0.00015 0.00220 -0.01227 -0.01003 1.37130 D40 -0.74262 -0.00009 0.00142 -0.01782 -0.01639 -0.75901 D41 0.31174 0.00002 0.00355 -0.03206 -0.02854 0.28321 D42 -1.73702 0.00000 0.00456 -0.03104 -0.02644 -1.76346 D43 2.42222 -0.00025 0.00379 -0.03658 -0.03280 2.38941 D44 -0.11775 0.00030 0.00147 -0.00811 -0.00665 -0.12440 D45 3.01803 0.00009 0.00109 -0.01007 -0.00898 3.00906 D46 3.00123 0.00047 -0.00081 0.01011 0.00931 3.01054 D47 -0.14616 0.00026 -0.00118 0.00816 0.00698 -0.13918 D48 -3.08507 -0.00003 -0.00148 0.01187 0.01037 -3.07470 D49 0.02017 0.00017 -0.00121 0.02050 0.01928 0.03945 D50 0.08103 -0.00019 0.00103 -0.00798 -0.00695 0.07409 D51 -3.09691 0.00000 0.00130 0.00065 0.00196 -3.09496 D52 -3.04137 -0.00032 0.00025 -0.00582 -0.00557 -3.04694 D53 0.10645 -0.00010 0.00066 -0.00373 -0.00307 0.10339 D54 3.10988 0.00011 -0.00010 0.00150 0.00139 3.11127 D55 -0.00718 -0.00003 -0.00004 -0.00048 -0.00052 -0.00770 D56 1.01538 0.00123 0.00370 -0.00969 -0.00597 1.00941 D57 3.08761 0.00182 0.00314 -0.00074 0.00237 3.08998 D58 -1.05410 0.00127 0.00397 0.00082 0.00478 -1.04932 D59 3.07717 0.00047 0.00351 -0.01208 -0.00853 3.06864 D60 -1.13379 0.00105 0.00295 -0.00312 -0.00019 -1.13398 D61 1.00769 0.00051 0.00378 -0.00156 0.00222 1.00991 D62 -1.07499 -0.00061 0.00386 -0.01327 -0.00938 -1.08437 D63 0.99723 -0.00002 0.00329 -0.00431 -0.00104 0.99619 D64 3.13871 -0.00057 0.00413 -0.00275 0.00137 3.14008 D65 2.72647 0.00005 0.00549 -0.01152 -0.00601 2.72047 D66 0.65445 0.00033 0.00340 0.00038 0.00382 0.65827 D67 -1.37011 -0.00015 0.00553 -0.01260 -0.00704 -1.37715 D68 -1.45582 0.00083 0.00498 -0.01593 -0.01096 -1.46677 D69 2.75535 0.00111 0.00289 -0.00402 -0.00114 2.75422 D70 0.73079 0.00063 0.00501 -0.01701 -0.01199 0.71880 D71 0.64542 0.00058 0.00554 -0.00833 -0.00279 0.64262 D72 -1.42660 0.00085 0.00345 0.00357 0.00703 -1.41958 D73 2.83202 0.00037 0.00557 -0.00942 -0.00383 2.82819 D74 -1.88064 -0.00024 0.00409 0.02871 0.03284 -1.84780 D75 0.15604 0.00041 0.00425 0.02662 0.03084 0.18688 D76 2.26018 -0.00013 0.00477 0.02237 0.02719 2.28736 D77 2.31256 -0.00069 0.00475 0.02196 0.02672 2.33928 D78 -1.93394 -0.00004 0.00491 0.01986 0.02471 -1.90922 D79 0.17020 -0.00058 0.00543 0.01562 0.02106 0.19126 D80 0.16037 -0.00027 0.00392 0.02285 0.02677 0.18714 D81 2.19705 0.00038 0.00408 0.02075 0.02477 2.22182 D82 -1.98200 -0.00016 0.00460 0.01651 0.02112 -1.96088 D83 -0.57844 -0.00172 -0.01041 -0.00700 -0.01742 -0.59586 D84 -2.60934 -0.00050 -0.00678 -0.01114 -0.01790 -2.62724 D85 1.56192 -0.00014 -0.00870 0.00478 -0.00391 1.55801 D86 1.54917 -0.00158 -0.00830 -0.01128 -0.01954 1.52962 D87 -0.48173 -0.00037 -0.00467 -0.01541 -0.02002 -0.50176 D88 -2.59366 -0.00000 -0.00659 0.00050 -0.00603 -2.59969 D89 -2.72841 -0.00122 -0.01056 -0.00602 -0.01658 -2.74499 D90 1.52388 -0.00001 -0.00693 -0.01015 -0.01706 1.50682 D91 -0.58806 0.00035 -0.00885 0.00576 -0.00306 -0.59112 D92 3.10766 -0.00004 -0.00007 -0.00109 -0.00116 3.10650 D93 0.01224 -0.00010 -0.00080 0.00034 -0.00046 0.01178 D94 -0.05928 0.00011 -0.00013 0.00096 0.00083 -0.05845 D95 3.12849 0.00005 -0.00087 0.00240 0.00152 3.13001 D96 0.01904 0.00003 -0.00037 0.00338 0.00301 0.02205 D97 3.11598 0.00008 0.00035 0.00201 0.00235 3.11833 D98 -3.08473 -0.00018 -0.00066 -0.00561 -0.00628 -3.09101 D99 0.01221 -0.00013 0.00005 -0.00699 -0.00693 0.00528 Item Value Threshold Converged? Maximum Force 0.013395 0.002500 NO RMS Force 0.001830 0.001667 NO Maximum Displacement 0.229003 0.010000 NO RMS Displacement 0.042853 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.961632 0.000000 3 O 1.621205 1.651994 0.000000 4 O 1.603329 3.179311 2.463412 0.000000 5 O 1.614108 3.416653 2.594607 2.487955 0.000000 6 O 4.090204 1.597126 2.487661 4.522508 4.720340 7 O 3.531329 1.596193 2.580313 3.002204 4.253093 8 O 7.196014 7.233338 7.723610 5.847203 6.888412 9 O 6.233745 6.886652 6.952951 4.688431 6.435407 10 O 4.065903 3.776191 4.255098 2.733148 4.208607 11 O 1.471026 4.164560 2.564447 2.659988 2.611876 12 O 3.516551 1.474252 2.625598 3.787505 3.256015 13 O 7.982385 6.945633 7.964209 6.758327 7.724689 14 N 8.731367 6.633815 8.113492 8.230240 8.148629 15 N 5.907909 4.760445 5.795453 4.885503 5.605689 16 N 8.068104 6.398557 7.717937 7.192696 7.636971 17 C 2.711100 4.273769 3.790024 1.443648 2.910631 18 C 5.425371 4.881098 5.583238 4.124124 5.343176 19 C 3.903338 4.598030 4.568983 2.369910 4.176342 20 C 5.810124 5.929665 6.348113 4.507947 5.505632 21 C 5.221918 5.963612 6.012599 3.785403 5.190601 22 C 7.338508 6.034379 7.176110 6.282793 7.003197 23 C 7.654015 5.755938 7.159587 7.021086 7.128851 24 C 5.349934 3.887831 5.053744 4.664961 4.898629 25 C 6.334435 4.480886 5.833743 5.857462 5.770231 26 H 2.163251 4.023889 3.064590 3.343447 0.971805 27 H 4.181455 2.172234 2.600897 4.580619 5.103184 28 H 3.469467 2.189985 2.957259 2.562766 4.044925 29 H 7.622773 7.272846 7.960967 6.290355 7.329716 30 H 7.024279 7.484322 7.692780 5.502896 7.086860 31 H 9.615790 7.500595 9.000291 9.022483 9.076672 32 H 8.722940 6.475779 7.985004 8.395109 8.121061 33 H 3.144795 5.187058 4.452981 2.079260 3.460984 34 H 2.866630 4.367263 3.978333 2.086857 2.429086 35 H 6.137875 5.451715 6.200836 4.731663 6.257957 36 H 4.211833 4.883768 4.776800 2.610371 4.837687 37 H 5.641968 5.854782 6.245793 4.566002 5.040443 38 H 5.285294 6.476350 6.318862 4.014616 5.084325 39 H 4.294079 3.031491 4.045577 3.739989 3.845248 40 H 6.257559 4.251460 5.623407 6.054817 5.611388 6 7 8 9 10 6 O 0.000000 7 O 2.495483 0.000000 8 O 8.673248 6.409412 0.000000 9 O 8.267822 5.861690 2.608164 0.000000 10 O 5.203267 2.904429 3.592731 3.260431 0.000000 11 O 4.967411 4.725516 8.354602 7.093877 5.355509 12 O 2.587113 2.631806 6.943738 7.095494 3.893281 13 O 8.108537 6.043890 2.712520 4.611183 4.040134 14 N 7.275687 6.526388 6.701504 8.470302 6.193411 15 N 6.020272 4.097841 3.255135 4.479716 2.359551 16 N 7.349029 5.851681 4.602751 6.440473 4.715895 17 C 5.755362 3.965289 4.755362 3.632129 2.413069 18 C 6.246481 3.978845 2.479613 3.056854 1.426312 19 C 6.042781 3.803345 3.620770 2.408285 1.456530 20 C 7.418435 5.214709 1.404090 2.419740 2.344967 21 C 7.453219 5.188049 2.413398 1.412512 2.407182 22 C 7.159866 5.304048 3.346124 5.094561 3.653816 23 C 6.606039 5.504257 5.455675 7.127915 4.868631 24 C 5.116305 3.640751 4.418755 5.469287 2.720619 25 C 5.435984 4.461581 5.420958 6.750194 4.063327 26 H 5.137327 5.051608 7.752356 7.323749 5.177284 27 H 0.972260 2.671411 9.047112 8.376754 5.498754 28 H 3.398204 0.982955 5.450874 4.918913 1.925420 29 H 8.630078 6.392302 0.988930 3.283988 3.776370 30 H 8.876219 6.454435 1.967474 0.979420 3.734922 31 H 8.104126 7.261322 6.985297 8.864580 6.828176 32 H 6.960925 6.566798 7.492766 9.132497 6.609636 33 H 6.593248 4.874062 5.216347 3.703287 3.365828 34 H 5.924637 4.354064 4.691448 4.126327 2.704077 35 H 6.674570 4.292316 2.604847 2.931357 2.088444 36 H 6.166739 3.850382 4.192293 2.388150 2.076396 37 H 7.396925 5.429489 2.076882 3.340821 2.734042 38 H 8.014761 5.905738 2.940776 2.079030 3.235364 39 H 4.416613 3.009987 4.763571 5.386622 2.349057 40 H 5.048648 4.589591 6.376387 7.581470 4.693875 11 12 13 14 15 11 O 0.000000 12 O 4.845331 0.000000 13 O 9.341249 6.547675 0.000000 14 N 10.192742 5.666410 4.576098 0.000000 15 N 7.330639 4.281551 2.286447 4.052384 0.000000 16 N 9.526240 5.694846 2.291818 2.286609 2.385773 17 C 3.639021 4.524423 6.136985 8.172125 4.510459 18 C 6.734823 4.735964 2.648572 5.507824 1.463623 19 C 4.934260 4.870553 4.910679 7.557026 3.606213 20 C 7.004588 5.663167 3.085650 6.368777 2.537584 21 C 6.198055 5.997458 4.423882 7.728600 3.733377 22 C 8.758647 5.503034 1.240783 3.536090 1.431251 23 C 9.124510 4.870881 3.477578 1.357318 2.695444 24 C 6.818394 3.123734 3.527311 3.622380 1.362069 25 C 7.800055 3.483990 4.023728 2.415391 2.362004 26 H 2.693642 3.796894 8.613947 8.775565 6.483650 27 H 4.851419 3.422525 8.580219 8.074301 6.567638 28 H 4.752976 2.861818 5.286903 6.317833 3.365883 29 H 8.863094 6.940637 1.779101 6.014346 2.878906 30 H 7.957712 7.561228 4.115778 8.263897 4.434142 31 H 11.081739 6.609584 4.639237 1.010463 4.592221 32 H 10.158047 5.447226 5.477506 1.008272 4.656361 33 H 3.654841 5.527486 6.920946 9.226479 5.483902 34 H 3.899254 4.265840 6.075247 7.777091 4.352843 35 H 7.385644 5.492565 2.412532 5.834985 2.071055 36 H 5.064648 5.435679 5.371310 8.208334 4.269083 37 H 6.865041 5.353586 3.545488 6.130674 2.660460 38 H 6.123213 6.428575 5.249546 8.393036 4.527522 39 H 5.764272 2.278285 4.378386 4.538347 2.097705 40 H 7.686300 3.062594 5.105755 2.716180 3.342567 16 17 18 19 20 16 N 0.000000 17 C 6.882095 0.000000 18 C 3.682386 3.541137 0.000000 19 C 5.967156 1.517719 2.350290 0.000000 20 C 4.484342 3.461596 1.540380 2.428175 0.000000 21 C 5.893904 2.572902 2.399267 1.540495 1.549434 22 C 1.349759 5.832334 2.448888 4.787377 3.223744 23 C 1.328941 6.889942 4.152915 6.216695 5.044426 24 C 2.773720 4.556059 2.489301 4.055454 3.476728 25 C 2.427697 5.849983 3.726897 5.414879 4.662584 26 H 8.425429 3.774957 6.285250 5.110051 6.387883 27 H 8.000173 5.914234 6.623347 6.195888 7.800131 28 H 5.355587 3.236119 3.054732 2.882570 4.248364 29 H 3.823932 5.351016 2.436066 4.131635 1.938396 30 H 6.131556 4.404678 3.144082 3.152353 2.322308 31 H 2.440312 8.912923 6.001791 8.176698 6.837063 32 H 3.204233 8.473849 6.108455 7.997745 7.024878 33 H 7.856218 1.095092 4.388718 2.151223 4.068698 34 H 6.629489 1.092983 3.627796 2.174833 3.364273 35 H 3.832421 4.230180 1.095130 2.828493 2.166441 36 H 6.557244 2.150109 2.946962 1.093969 3.214175 37 H 4.502360 3.490971 2.158134 2.896155 1.100997 38 H 6.651393 2.609735 3.336482 2.197718 2.208323 39 H 3.853725 3.776941 2.688046 3.574547 3.583068 40 H 3.411378 6.214956 4.605499 6.010141 5.511687 21 22 23 24 25 21 C 0.000000 22 C 4.608173 0.000000 23 C 6.379907 2.320558 0.000000 24 C 4.504013 2.431213 2.376661 0.000000 25 C 5.814600 2.788623 1.430189 1.360165 0.000000 26 H 6.068276 7.860009 7.834926 5.695340 6.450504 27 H 7.673842 7.717925 7.356852 5.799818 6.231390 28 H 4.220145 4.636274 5.165494 3.119565 4.166482 29 H 3.167799 2.600893 4.817742 4.152407 5.001879 30 H 1.908544 4.789487 6.956051 5.564113 6.757721 31 H 8.244465 3.787799 2.030048 4.401638 3.313401 32 H 8.312635 4.368011 2.063596 3.963461 2.628428 33 H 2.863041 6.744874 7.932067 5.621651 6.923354 34 H 2.831982 5.671581 6.539912 4.238047 5.450646 35 H 2.799575 2.565807 4.526572 3.250541 4.349142 36 H 2.158876 5.357398 6.875037 4.796478 6.135200 37 H 2.193181 3.427173 4.860889 3.260439 4.354035 38 H 1.100855 5.413457 7.069432 5.152767 6.432522 39 H 4.291440 3.397567 3.382645 1.081107 2.136826 40 H 6.555214 3.871200 2.216236 2.120143 1.082690 26 27 28 29 30 26 H 0.000000 27 H 5.518880 0.000000 28 H 4.942426 3.618635 0.000000 29 H 8.212206 9.037784 5.481932 0.000000 30 H 7.974321 9.048080 5.494268 2.628191 0.000000 31 H 9.731577 8.863215 7.029211 6.202533 8.570729 32 H 8.672842 7.804411 6.491694 6.863627 9.004159 33 H 4.171880 6.651156 4.191215 5.932871 4.546993 34 H 3.252156 6.238849 3.642442 5.291581 4.740202 35 H 7.218232 6.953209 3.422691 2.367721 2.923786 36 H 5.754395 6.156744 3.022785 4.650130 3.267102 37 H 5.847149 7.878415 4.513760 2.563174 3.275135 38 H 5.863335 8.249823 4.970113 3.838181 2.497740 39 H 4.652842 5.088929 2.508704 4.701455 5.655818 40 H 6.171229 5.931597 4.482111 6.025289 7.665656 31 32 33 34 35 31 H 0.000000 32 H 1.733135 0.000000 33 H 9.948760 9.550292 0.000000 34 H 8.560583 8.051166 1.789666 0.000000 35 H 6.185413 6.502679 4.970681 4.516332 0.000000 36 H 8.778432 8.653225 2.468355 3.072339 3.054759 37 H 6.685947 6.722615 4.147370 3.047680 3.047007 38 H 8.948347 8.949108 2.605054 2.659035 3.861002 39 H 5.383755 4.723763 4.864627 3.437527 3.572419 40 H 3.713191 2.513877 7.295287 5.748416 5.289055 36 37 38 39 40 36 H 0.000000 37 H 3.876383 0.000000 38 H 2.865282 2.418784 0.000000 39 H 4.348085 3.295698 4.841160 0.000000 40 H 6.742538 5.095741 7.094686 2.470370 0.000000 Framework group C1[X(C9H15N3O11P2)] Deg. of freedom 114 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.557661 0.435424 0.527139 2 15 0 2.123817 -1.898955 -0.598040 3 8 0 3.450942 -0.970262 -0.273463 4 8 0 2.375162 1.244361 -0.192570 5 8 0 2.923635 0.183375 1.989954 6 8 0 2.812966 -3.089128 -1.410059 7 8 0 1.328965 -1.109322 -1.734931 8 8 0 -3.204832 2.891573 0.390647 9 8 0 -1.290892 4.072243 -0.930480 10 8 0 -0.318653 0.980851 -0.572072 11 8 0 4.926066 0.975003 0.511613 12 8 0 1.376600 -2.322065 0.600319 13 8 0 -4.343768 0.633253 -0.589444 14 7 0 -4.107879 -3.739716 0.738023 15 7 0 -2.288562 -0.202554 -0.036822 16 7 0 -4.237999 -1.577231 0.006374 17 6 0 1.499363 2.198053 0.445838 18 6 0 -1.736992 1.084495 -0.462814 19 6 0 0.270730 2.306105 -0.438615 20 6 0 -1.961089 2.252239 0.516434 21 6 0 -0.832318 3.232037 0.108248 22 6 0 -3.699050 -0.360823 -0.221080 23 6 0 -3.487690 -2.555621 0.502230 24 6 0 -1.536634 -1.198474 0.509053 25 6 0 -2.100140 -2.398928 0.811411 26 1 0 3.614727 -0.030441 2.638860 27 1 0 3.374355 -2.779076 -2.140812 28 1 0 0.784923 -0.362459 -1.399648 29 1 0 -3.834599 2.225339 0.019826 30 1 0 -2.249661 4.172485 -0.757337 31 1 0 -5.051769 -3.845131 0.393067 32 1 0 -3.572999 -4.572727 0.929353 33 1 0 2.002970 3.168917 0.500885 34 1 0 1.245942 1.855761 1.452429 35 1 0 -2.191294 1.327533 -1.429174 36 1 0 0.561469 2.651849 -1.434958 37 1 0 -1.800324 1.883037 1.541148 38 1 0 -0.475404 3.823112 0.965642 39 1 0 -0.483907 -1.008744 0.665777 40 1 0 -1.492139 -3.193547 1.225091 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2589122 0.1464994 0.1035968 413 basis functions, 808 primitive gaussians, 413 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2954.8404751295 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -2026.58218288 A.U. after 12 cycles Convg = 0.6086D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006608560 RMS 0.001013174 Step number 31 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.01D-01 RLast= 2.47D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00319 0.00631 0.00828 0.01192 0.01515 Eigenvalues --- 0.01665 0.01886 0.02357 0.02551 0.02607 Eigenvalues --- 0.02629 0.02826 0.02882 0.02939 0.03249 Eigenvalues --- 0.03290 0.03625 0.03745 0.04019 0.04411 Eigenvalues --- 0.04863 0.05106 0.05323 0.05507 0.05517 Eigenvalues --- 0.05647 0.05723 0.05770 0.05986 0.06339 Eigenvalues --- 0.06773 0.07116 0.07226 0.07777 0.09161 Eigenvalues --- 0.10921 0.11449 0.11610 0.12719 0.13883 Eigenvalues --- 0.14013 0.14454 0.14836 0.15251 0.15667 Eigenvalues --- 0.15725 0.15990 0.15999 0.16001 0.16024 Eigenvalues --- 0.16080 0.16242 0.16361 0.16521 0.17639 Eigenvalues --- 0.18102 0.19427 0.19686 0.20850 0.21646 Eigenvalues --- 0.21770 0.22408 0.22518 0.22906 0.24651 Eigenvalues --- 0.24897 0.24991 0.25961 0.26613 0.27414 Eigenvalues --- 0.28714 0.29216 0.30049 0.33723 0.34054 Eigenvalues --- 0.34220 0.34282 0.34353 0.34537 0.35327 Eigenvalues --- 0.38574 0.40882 0.42494 0.43521 0.44183 Eigenvalues --- 0.47914 0.49178 0.49558 0.50842 0.51382 Eigenvalues --- 0.51463 0.53265 0.53449 0.55506 0.57678 Eigenvalues --- 0.61080 0.61279 0.62442 0.65996 0.67570 Eigenvalues --- 0.73479 0.77069 0.77186 0.87002 0.91080 Eigenvalues --- 0.92839 0.93610 0.95530 0.98225 0.99533 Eigenvalues --- 0.99970 1.04453 1.27952 1.644581000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.88701 0.18884 -0.07623 0.00038 Cosine: 0.994 > 0.710 Length: 0.960 GDIIS step was calculated using 4 of the last 31 vectors. Iteration 1 RMS(Cart)= 0.03645147 RMS(Int)= 0.00040540 Iteration 2 RMS(Cart)= 0.00075710 RMS(Int)= 0.00001359 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00001358 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.06363 -0.00044 -0.00010 0.00083 0.00073 3.06436 R2 3.02985 -0.00150 -0.00002 -0.00128 -0.00131 3.02854 R3 3.05022 -0.00021 0.00009 -0.00027 -0.00018 3.05005 R4 2.77984 -0.00001 0.00001 -0.00007 -0.00006 2.77978 R5 3.12182 -0.00153 -0.00021 -0.00267 -0.00289 3.11893 R6 3.01813 -0.00041 0.00025 -0.00092 -0.00068 3.01745 R7 3.01637 0.00062 0.00027 0.00158 0.00185 3.01821 R8 2.78593 -0.00000 -0.00012 0.00067 0.00055 2.78648 R9 2.72810 -0.00235 0.00020 -0.00330 -0.00310 2.72500 R10 1.83645 0.00005 0.00001 0.00055 0.00056 1.83700 R11 1.83730 -0.00010 -0.00001 0.00057 0.00055 1.83786 R12 1.85752 0.00336 -0.00052 0.00383 0.00332 1.86083 R13 2.65334 -0.00055 -0.00007 0.00071 0.00064 2.65399 R14 1.86881 0.00034 -0.00035 0.00132 0.00097 1.86978 R15 2.66926 -0.00257 0.00034 -0.00585 -0.00551 2.66375 R16 1.85084 -0.00017 0.00002 0.00196 0.00198 1.85281 R17 2.69534 0.00003 0.00001 -0.00094 -0.00093 2.69441 R18 2.75244 0.00094 -0.00009 0.00054 0.00045 2.75290 R19 2.34474 -0.00014 -0.00003 -0.00059 -0.00061 2.34413 R20 2.56496 -0.00010 0.00003 -0.00008 -0.00005 2.56491 R21 1.90950 -0.00003 0.00001 0.00015 0.00016 1.90965 R22 1.90536 -0.00009 0.00001 0.00005 0.00006 1.90542 R23 2.76585 0.00040 -0.00010 0.00397 0.00387 2.76972 R24 2.70467 -0.00083 0.00051 -0.00191 -0.00140 2.70327 R25 2.57394 -0.00006 -0.00019 0.00148 0.00129 2.57523 R26 2.55068 0.00087 -0.00008 0.00238 0.00230 2.55298 R27 2.51133 -0.00047 -0.00001 -0.00073 -0.00075 2.51059 R28 2.86807 -0.00061 0.00096 -0.00117 -0.00021 2.86786 R29 2.06942 0.00004 0.00002 -0.00011 -0.00009 2.06934 R30 2.06544 0.00009 0.00002 0.00034 0.00035 2.06579 R31 2.91090 0.00015 -0.00012 0.00247 0.00235 2.91325 R32 2.06950 0.00017 -0.00012 0.00023 0.00011 2.06960 R33 2.91111 -0.00076 0.00052 -0.00179 -0.00128 2.90983 R34 2.06730 0.00033 -0.00005 0.00078 0.00072 2.06802 R35 2.92801 -0.00148 -0.00060 -0.00077 -0.00137 2.92664 R36 2.08058 0.00008 0.00010 -0.00102 -0.00092 2.07966 R37 2.08031 0.00014 0.00015 0.00049 0.00064 2.08095 R38 2.70267 0.00007 0.00001 0.00031 0.00032 2.70298 R39 2.57034 -0.00041 0.00009 -0.00117 -0.00108 2.56926 R40 2.04300 -0.00030 -0.00000 0.00011 0.00011 2.04311 R41 2.04599 -0.00001 -0.00001 0.00044 0.00043 2.04642 A1 1.73883 -0.00589 -0.00192 -0.00788 -0.00980 1.72902 A2 1.86115 0.00118 -0.00015 0.00374 0.00358 1.86473 A3 1.95418 0.00134 0.00073 -0.00027 0.00045 1.95464 A4 1.76796 0.00189 0.00012 0.00066 0.00078 1.76874 A5 2.09010 0.00108 0.00051 0.00196 0.00246 2.09256 A6 2.01778 -0.00020 0.00034 0.00110 0.00144 2.01921 A7 1.74384 0.00145 0.00075 0.00090 0.00164 1.74547 A8 1.83577 -0.00203 -0.00309 0.00224 -0.00084 1.83492 A9 1.99194 -0.00007 0.00056 0.00024 0.00082 1.99276 A10 1.79404 0.00122 0.00202 0.00018 0.00220 1.79623 A11 2.00216 0.00023 0.00001 -0.00109 -0.00107 2.00109 A12 2.05844 -0.00052 -0.00021 -0.00189 -0.00209 2.05635 A13 2.26184 -0.00661 -0.00189 -0.00792 -0.00981 2.25203 A14 2.19226 0.00422 -0.00022 0.00938 0.00916 2.20142 A15 1.93924 0.00002 -0.00008 0.00233 0.00225 1.94148 A16 1.97538 0.00007 -0.00026 0.00094 0.00068 1.97606 A17 1.99166 -0.00033 -0.00003 -0.00078 -0.00081 1.99085 A18 1.86599 -0.00170 -0.00027 -0.00419 -0.00445 1.86154 A19 1.82212 -0.00058 0.00001 -0.00683 -0.00682 1.81530 A20 1.90631 -0.00115 -0.00015 -0.00023 -0.00041 1.90590 A21 2.04713 0.00002 0.00020 0.00112 0.00127 2.04840 A22 2.10751 -0.00000 0.00014 0.00173 0.00182 2.10933 A23 2.06477 0.00002 0.00016 0.00170 0.00180 2.06658 A24 2.01657 -0.00076 0.00043 0.00447 0.00485 2.02142 A25 2.15505 0.00081 -0.00048 -0.00367 -0.00420 2.15085 A26 2.11155 -0.00005 0.00009 -0.00071 -0.00066 2.11088 A27 2.09546 -0.00009 0.00006 0.00043 0.00048 2.09594 A28 1.85504 -0.00233 0.00137 -0.00882 -0.00745 1.84759 A29 1.90595 0.00052 -0.00072 0.00354 0.00284 1.90879 A30 1.91882 0.00099 -0.00050 0.00072 0.00021 1.91903 A31 1.91607 0.00069 0.00082 0.00169 0.00251 1.91859 A32 1.95119 0.00032 -0.00070 0.00169 0.00098 1.95217 A33 1.91557 -0.00022 -0.00025 0.00102 0.00076 1.91633 A34 1.91043 0.00137 0.00042 0.00036 0.00077 1.91121 A35 1.82188 0.00045 0.00044 -0.00165 -0.00122 1.82066 A36 1.94019 -0.00041 0.00031 -0.00110 -0.00078 1.93941 A37 2.01172 -0.00188 0.00012 -0.00255 -0.00242 2.00930 A38 1.87093 -0.00001 -0.00064 0.00229 0.00165 1.87258 A39 1.90962 0.00049 -0.00059 0.00249 0.00190 1.91152 A40 1.89251 -0.00034 0.00034 -0.00105 -0.00070 1.89181 A41 1.86468 0.00032 -0.00018 0.00093 0.00073 1.86541 A42 1.88773 0.00029 0.00088 -0.00178 -0.00090 1.88683 A43 1.99936 0.00000 -0.00050 0.00415 0.00365 2.00301 A44 1.91570 -0.00004 0.00001 -0.00409 -0.00409 1.91161 A45 1.90038 -0.00021 -0.00045 0.00165 0.00120 1.90158 A46 2.00105 -0.00058 -0.00133 -0.00000 -0.00134 1.99971 A47 1.91110 0.00011 -0.00002 -0.00566 -0.00568 1.90541 A48 1.94487 0.00013 0.00037 0.00488 0.00526 1.95013 A49 1.77820 -0.00015 0.00080 -0.00351 -0.00275 1.77545 A50 1.89254 0.00037 0.00069 0.00097 0.00165 1.89419 A51 1.92929 0.00010 -0.00048 0.00275 0.00227 1.93156 A52 1.90598 -0.00112 0.00267 -0.00424 -0.00156 1.90441 A53 1.91067 0.00054 -0.00117 -0.00101 -0.00216 1.90850 A54 1.93759 0.00022 -0.00123 0.00499 0.00378 1.94137 A55 1.80809 0.00038 0.00088 -0.00355 -0.00270 1.80538 A56 1.94664 0.00051 -0.00050 0.00188 0.00138 1.94802 A57 1.95039 -0.00054 -0.00046 0.00116 0.00069 1.95108 A58 2.05070 0.00030 0.00067 0.00239 0.00306 2.05376 A59 2.17071 -0.00033 -0.00052 -0.00311 -0.00364 2.16707 A60 2.06175 0.00003 -0.00015 0.00075 0.00059 2.06234 A61 2.03656 0.00018 -0.00010 0.00084 0.00075 2.03731 A62 2.09592 -0.00009 0.00002 -0.00041 -0.00039 2.09554 A63 2.15048 -0.00009 0.00008 -0.00043 -0.00036 2.15012 A64 2.10100 0.00019 -0.00002 0.00130 0.00129 2.10228 A65 2.05707 -0.00003 -0.00032 0.00014 -0.00018 2.05689 A66 2.12478 -0.00015 0.00030 -0.00126 -0.00096 2.12382 A67 2.03821 0.00003 -0.00001 0.00005 0.00003 2.03824 A68 2.14959 -0.00005 -0.00008 -0.00018 -0.00026 2.14933 A69 2.09444 0.00003 0.00008 0.00026 0.00034 2.09478 D1 -0.84608 -0.00049 -0.00197 0.00716 0.00521 -0.84087 D2 0.98573 -0.00025 -0.00255 0.00603 0.00347 0.98919 D3 -3.07443 0.00128 -0.00172 0.00999 0.00826 -3.06617 D4 2.52478 0.00100 0.00051 0.02001 0.02052 2.54530 D5 0.61767 0.00089 0.00116 0.01806 0.01922 0.63690 D6 -1.62430 -0.00129 0.00022 0.01460 0.01482 -1.60948 D7 1.66343 0.00277 -0.00137 -0.00360 -0.00496 1.65846 D8 -2.80898 -0.00259 -0.00345 -0.01083 -0.01428 -2.82326 D9 -0.52140 0.00021 -0.00245 -0.00700 -0.00944 -0.53084 D10 3.13757 -0.00128 -0.00119 -0.00608 -0.00726 3.13030 D11 1.28266 -0.00254 -0.00277 -0.00716 -0.00994 1.27273 D12 -1.00036 -0.00011 -0.00040 -0.00669 -0.00708 -1.00745 D13 -0.89951 0.00064 0.00132 -0.00628 -0.00497 -0.90448 D14 0.98889 -0.00076 -0.00120 -0.00360 -0.00480 0.98409 D15 -3.03755 -0.00033 0.00014 -0.00662 -0.00649 -3.04404 D16 -1.39217 0.00113 -0.00432 -0.04845 -0.05276 -1.44492 D17 3.07317 -0.00023 -0.00484 -0.05016 -0.05501 3.01816 D18 0.85170 -0.00119 -0.00642 -0.04757 -0.05399 0.79771 D19 -2.78489 0.00030 0.00400 -0.00771 -0.00372 -2.78861 D20 1.43238 0.00051 0.00264 -0.00666 -0.00402 1.42836 D21 -0.67020 -0.00016 0.00370 -0.01058 -0.00688 -0.67708 D22 0.46352 0.00072 0.00262 0.04404 0.04665 0.51018 D23 2.44895 0.00027 0.00279 0.03594 0.03874 2.48769 D24 -1.69435 0.00057 0.00242 0.03877 0.04119 -1.65317 D25 2.51965 -0.00013 0.01426 -0.01642 -0.00219 2.51746 D26 0.55127 -0.00027 0.01239 -0.00944 0.00296 0.55424 D27 -1.61013 -0.00012 0.01462 -0.01362 0.00101 -1.60912 D28 -2.73081 0.00110 -0.00161 0.00830 0.00670 -2.72411 D29 -0.56815 -0.00013 -0.00097 0.00447 0.00350 -0.56465 D30 1.48884 0.00050 -0.00127 0.00593 0.00466 1.49350 D31 2.40144 0.00021 0.00371 -0.01315 -0.00943 2.39201 D32 0.23803 0.00021 0.00423 -0.01810 -0.01387 0.22416 D33 -1.80529 0.00014 0.00441 -0.01961 -0.01520 -1.82048 D34 0.15989 -0.00006 -0.00050 -0.00475 -0.00527 0.15462 D35 -3.00358 -0.00004 -0.00062 -0.00465 -0.00527 -3.00885 D36 2.91913 0.00004 0.00083 0.00866 0.00949 2.92862 D37 -0.24434 0.00007 0.00071 0.00876 0.00948 -0.23486 D38 -2.86522 -0.00012 0.00023 -0.00856 -0.00833 -2.87355 D39 1.37130 -0.00046 -0.00071 -0.00507 -0.00577 1.36553 D40 -0.75901 0.00016 0.00046 -0.00831 -0.00785 -0.76686 D41 0.28321 0.00000 0.00009 -0.02381 -0.02372 0.25948 D42 -1.76346 -0.00034 -0.00084 -0.02032 -0.02116 -1.78462 D43 2.38941 0.00028 0.00032 -0.02357 -0.02324 2.36617 D44 -0.12440 0.00009 -0.00022 -0.00462 -0.00490 -0.12930 D45 3.00906 0.00024 0.00030 -0.00185 -0.00160 3.00746 D46 3.01054 -0.00002 -0.00011 0.01020 0.01010 3.02064 D47 -0.13918 0.00013 0.00041 0.01298 0.01339 -0.12579 D48 -3.07470 -0.00012 -0.00003 0.00801 0.00793 -3.06677 D49 0.03945 0.00009 -0.00110 0.01552 0.01437 0.05382 D50 0.07409 0.00000 -0.00019 -0.00806 -0.00824 0.06584 D51 -3.09496 0.00022 -0.00126 -0.00055 -0.00180 -3.09676 D52 -3.04694 0.00002 0.00020 -0.00665 -0.00648 -3.05343 D53 0.10339 -0.00014 -0.00037 -0.00966 -0.01005 0.09334 D54 3.11127 0.00009 -0.00001 0.00224 0.00223 3.11350 D55 -0.00770 0.00007 0.00011 0.00213 0.00224 -0.00546 D56 1.00941 0.00043 -0.00179 0.01340 0.01163 1.02104 D57 3.08998 0.00060 -0.00209 0.01648 0.01439 3.10437 D58 -1.04932 0.00029 -0.00305 0.01847 0.01542 -1.03389 D59 3.06864 0.00008 -0.00142 0.01351 0.01209 3.08073 D60 -1.13398 0.00026 -0.00173 0.01659 0.01486 -1.11912 D61 1.00991 -0.00005 -0.00269 0.01859 0.01589 1.02580 D62 -1.08437 0.00051 -0.00164 0.01712 0.01549 -1.06888 D63 0.99619 0.00068 -0.00195 0.02021 0.01826 1.01445 D64 3.14008 0.00037 -0.00291 0.02220 0.01929 -3.12381 D65 2.72047 0.00014 -0.00279 0.00247 -0.00032 2.72015 D66 0.65827 0.00038 -0.00262 0.01151 0.00887 0.66714 D67 -1.37715 0.00018 -0.00272 0.00969 0.00697 -1.37018 D68 -1.46677 0.00107 -0.00190 0.00032 -0.00158 -1.46835 D69 2.75422 0.00131 -0.00173 0.00935 0.00762 2.76183 D70 0.71880 0.00112 -0.00183 0.00754 0.00571 0.72451 D71 0.64262 0.00013 -0.00310 0.00343 0.00033 0.64295 D72 -1.41958 0.00037 -0.00293 0.01247 0.00953 -1.41005 D73 2.82819 0.00018 -0.00303 0.01066 0.00762 2.83581 D74 -1.84780 -0.00044 -0.00599 0.02941 0.02342 -1.82438 D75 0.18688 -0.00012 -0.00569 0.02456 0.01888 0.20576 D76 2.28736 -0.00027 -0.00600 0.02478 0.01879 2.30616 D77 2.33928 -0.00024 -0.00599 0.02753 0.02154 2.36082 D78 -1.90922 0.00008 -0.00569 0.02268 0.01699 -1.89223 D79 0.19126 -0.00008 -0.00600 0.02290 0.01690 0.20816 D80 0.18714 -0.00003 -0.00529 0.02866 0.02337 0.21051 D81 2.22182 0.00029 -0.00499 0.02381 0.01883 2.24065 D82 -1.96088 0.00014 -0.00530 0.02403 0.01874 -1.94214 D83 -0.59586 -0.00013 0.00912 -0.02381 -0.01470 -0.61056 D84 -2.62724 0.00072 0.00611 -0.01666 -0.01056 -2.63780 D85 1.55801 0.00016 0.00643 -0.01736 -0.01093 1.54708 D86 1.52962 -0.00083 0.00801 -0.02838 -0.02036 1.50926 D87 -0.50176 0.00002 0.00500 -0.02122 -0.01623 -0.51798 D88 -2.59969 -0.00054 0.00531 -0.02192 -0.01660 -2.61629 D89 -2.74499 -0.00044 0.00898 -0.02795 -0.01896 -2.76395 D90 1.50682 0.00041 0.00597 -0.02079 -0.01483 1.49199 D91 -0.59112 -0.00015 0.00628 -0.02149 -0.01520 -0.60632 D92 3.10650 0.00003 0.00023 0.00283 0.00307 3.10956 D93 0.01178 -0.00013 0.00061 -0.00047 0.00014 0.01191 D94 -0.05845 0.00006 0.00011 0.00296 0.00307 -0.05538 D95 3.13001 -0.00010 0.00049 -0.00034 0.00014 3.13015 D96 0.02205 -0.00007 -0.00007 0.00026 0.00018 0.02223 D97 3.11833 0.00008 -0.00044 0.00344 0.00300 3.12133 D98 -3.09101 -0.00030 0.00106 -0.00756 -0.00652 -3.09753 D99 0.00528 -0.00015 0.00069 -0.00439 -0.00370 0.00157 Item Value Threshold Converged? Maximum Force 0.006609 0.002500 NO RMS Force 0.001013 0.001667 YES Maximum Displacement 0.157659 0.010000 NO RMS Displacement 0.036398 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.953728 0.000000 3 O 1.621591 1.650465 0.000000 4 O 1.602637 3.151332 2.452955 0.000000 5 O 1.614014 3.412049 2.598297 2.488146 0.000000 6 O 4.088792 1.596767 2.487915 4.496983 4.722514 7 O 3.516072 1.597170 2.579024 2.960116 4.238870 8 O 7.193811 7.213439 7.718825 5.837615 6.898984 9 O 6.230717 6.823443 6.921734 4.678086 6.457941 10 O 4.062179 3.739192 4.242946 2.730288 4.202044 11 O 1.470995 4.160223 2.565140 2.661249 2.612946 12 O 3.509394 1.474543 2.625213 3.764340 3.250691 13 O 7.986139 6.937159 7.970258 6.763630 7.716608 14 N 8.723072 6.661737 8.129031 8.226239 8.108248 15 N 5.906423 4.757450 5.801802 4.884227 5.589642 16 N 8.064716 6.408476 7.729022 7.192385 7.609479 17 C 2.715363 4.252925 3.787157 1.442009 2.927790 18 C 5.422121 4.853632 5.575789 4.119596 5.337980 19 C 3.899024 4.555307 4.549903 2.361901 4.184705 20 C 5.807802 5.912947 6.345426 4.498197 5.514111 21 C 5.227071 5.934918 6.005045 3.780474 5.219550 22 C 7.336500 6.031925 7.182234 6.282366 6.984515 23 C 7.647430 5.776071 7.172757 7.017647 7.094557 24 C 5.343308 3.895807 5.061340 4.658358 4.873318 25 C 6.324386 4.502132 5.844444 5.849394 5.734348 26 H 2.164896 4.020240 3.067574 3.346493 0.972100 27 H 4.184596 2.172566 2.604661 4.558307 5.109457 28 H 3.483738 2.191657 2.981638 2.557356 4.043143 29 H 7.620789 7.254399 7.958764 6.288472 7.324808 30 H 7.018578 7.422806 7.662405 5.489932 7.103909 31 H 9.611693 7.529097 9.019123 9.023306 9.039110 32 H 8.715009 6.513361 8.004558 8.392140 8.077300 33 H 3.150576 5.164997 4.448586 2.079837 3.484853 34 H 2.876761 4.363882 3.989850 2.085723 2.454295 35 H 6.132611 5.406124 6.182471 4.727951 6.251355 36 H 4.190816 4.809811 4.729383 2.590595 4.832551 37 H 5.635846 5.855914 6.250822 4.549470 5.045395 38 H 5.304033 6.470639 6.329282 4.016465 5.138723 39 H 4.285719 3.038925 4.051780 3.729970 3.820856 40 H 6.243900 4.283335 5.635253 6.043720 5.568976 6 7 8 9 10 6 O 0.000000 7 O 2.498151 0.000000 8 O 8.641657 6.363966 0.000000 9 O 8.184109 5.756583 2.602477 0.000000 10 O 5.159259 2.854311 3.591931 3.244451 0.000000 11 O 4.972784 4.711819 8.347435 7.092338 5.353401 12 O 2.586161 2.631251 6.936833 7.053993 3.854875 13 O 8.089111 6.041011 2.712840 4.602669 4.050679 14 N 7.310148 6.589531 6.710559 8.456330 6.193267 15 N 6.010741 4.105000 3.255313 4.462494 2.361483 16 N 7.356000 5.886643 4.606740 6.426510 4.719768 17 C 5.733558 3.917596 4.745741 3.637974 2.412564 18 C 6.208497 3.941365 2.479892 3.037241 1.425821 19 C 5.991697 3.730816 3.617876 2.404065 1.456770 20 C 7.392945 5.173479 1.404429 2.414965 2.344484 21 C 7.412471 5.121221 2.408221 1.409597 2.407469 22 C 7.150208 5.315426 3.347262 5.079479 3.657898 23 C 6.627639 5.554931 5.464029 7.113691 4.868713 24 C 5.120822 3.667087 4.427568 5.454753 2.715288 25 C 5.458852 4.510660 5.432019 6.735818 4.058168 26 H 5.142476 5.039856 7.766489 7.355070 5.170499 27 H 0.972552 2.672887 9.010103 8.284736 5.458638 28 H 3.399591 0.984711 5.395836 4.829524 1.871694 29 H 8.601466 6.364480 0.989444 3.296113 3.783594 30 H 8.794229 6.354582 1.954618 0.980466 3.715507 31 H 8.138499 7.326576 6.992289 8.851695 6.832415 32 H 7.010255 6.643419 7.502655 9.118775 6.609830 33 H 6.569935 4.821394 5.202230 3.717555 3.366961 34 H 5.922905 4.323192 4.681533 4.139892 2.697206 35 H 6.612149 4.236632 2.606712 2.903635 2.087513 36 H 6.078477 3.745243 4.200327 2.388230 2.076230 37 H 7.394385 5.406296 2.080435 3.339935 2.730946 38 H 7.999213 5.854135 2.931028 2.079390 3.242782 39 H 4.421009 3.030178 4.772144 5.372896 2.339120 40 H 5.087448 4.650101 6.389576 7.567682 4.686215 11 12 13 14 15 11 O 0.000000 12 O 4.841839 0.000000 13 O 9.345585 6.527766 0.000000 14 N 10.184645 5.662270 4.575185 0.000000 15 N 7.329124 4.263567 2.287633 4.053836 0.000000 16 N 9.523446 5.680172 2.290426 2.286779 2.386587 17 C 3.639868 4.513444 6.137358 8.161848 4.504504 18 C 6.731556 4.706929 2.658685 5.511377 1.465672 19 C 4.929327 4.840211 4.921009 7.556308 3.606758 20 C 6.997331 5.657707 3.088586 6.374528 2.538408 21 C 6.198414 5.988533 4.426370 7.732745 3.733892 22 C 8.756992 5.483803 1.240458 3.537521 1.430509 23 C 9.118144 4.862485 3.476959 1.357291 2.696864 24 C 6.811502 3.111447 3.528711 3.621841 1.362754 25 C 7.789748 3.478480 4.024426 2.415245 2.362973 26 H 2.699414 3.790931 8.601933 8.721006 6.463050 27 H 4.861746 3.422639 8.565512 8.118470 6.563708 28 H 4.771911 2.844453 5.262242 6.333493 3.346916 29 H 8.859715 6.920860 1.776984 6.004674 2.870893 30 H 7.953510 7.518851 4.095827 8.243205 4.408758 31 H 11.078498 6.604439 4.638458 1.010546 4.595240 32 H 10.150459 5.448724 5.477801 1.008306 4.659373 33 H 3.656910 5.518312 6.920663 9.214564 5.477075 34 H 3.904139 4.270993 6.062276 7.752306 4.335408 35 H 7.382828 5.445775 2.433831 5.840298 2.074083 36 H 5.045860 5.379192 5.397137 8.212289 4.275793 37 H 6.850373 5.369038 3.546173 6.140544 2.663536 38 H 6.131711 6.449733 5.249684 8.406948 4.535171 39 H 5.755433 2.268804 4.380537 4.537505 2.098252 40 H 7.672009 3.067042 5.106766 2.715762 3.343743 16 17 18 19 20 16 N 0.000000 17 C 6.874848 0.000000 18 C 3.687674 3.536581 0.000000 19 C 5.969941 1.517607 2.349749 0.000000 20 C 4.486966 3.450836 1.541624 2.424489 0.000000 21 C 5.895489 2.575247 2.396985 1.539817 1.548709 22 C 1.350977 5.826264 2.453745 4.790405 3.224763 23 C 1.328547 6.880924 4.156360 6.216399 5.050225 24 C 2.772951 4.548076 2.488907 4.051961 3.484671 25 C 2.427268 5.839563 3.727452 5.410759 4.670901 26 H 8.388811 3.796078 6.279418 5.121961 6.398970 27 H 8.015635 5.891510 6.587460 6.142582 7.770702 28 H 5.353540 3.209083 3.004914 2.825058 4.197604 29 H 3.813988 5.345994 2.443315 4.141333 1.936005 30 H 6.108888 4.404503 3.118202 3.145724 2.311297 31 H 2.441760 8.905471 6.007981 8.179737 6.841883 32 H 3.205565 8.464513 6.112500 7.997202 7.031690 33 H 7.847753 1.095045 4.384303 2.152916 4.053770 34 H 6.606934 1.093171 3.616694 2.175571 3.352564 35 H 3.843180 4.229099 1.095187 2.829684 2.168972 36 H 6.570009 2.147320 2.953136 1.094351 3.219030 37 H 4.506083 3.468966 2.160095 2.885793 1.100510 38 H 6.657556 2.616999 3.339318 2.198364 2.208435 39 H 3.853110 3.768701 2.685378 3.567960 3.591184 40 H 3.411091 6.203334 4.605131 6.003882 5.521476 21 22 23 24 25 21 C 0.000000 22 C 4.608092 0.000000 23 C 6.384028 2.321598 0.000000 24 C 4.510209 2.430698 2.376348 0.000000 25 C 5.820750 2.789056 1.430358 1.359595 0.000000 26 H 6.103526 7.835538 7.789315 5.663457 6.404038 27 H 7.625879 7.714536 7.387023 5.810105 6.260841 28 H 4.159949 4.618882 5.173402 3.113593 4.174042 29 H 3.172525 2.592157 4.808662 4.147043 4.994983 30 H 1.901946 4.764937 6.934851 5.544319 6.738192 31 H 8.248359 3.790477 2.030855 4.402420 3.314162 32 H 8.318214 4.370483 2.064637 3.964008 2.628845 33 H 2.861595 6.737841 7.921721 5.613033 6.911883 34 H 2.844008 5.651980 6.517209 4.221617 5.430242 35 H 2.793329 2.576980 4.531206 3.246060 4.346756 36 H 2.159449 5.371420 6.879382 4.791147 6.129741 37 H 2.193826 3.428825 4.871016 3.275954 4.370020 38 H 1.101193 5.416452 7.083100 5.172952 6.452951 39 H 4.298924 3.397091 3.382230 1.081167 2.135798 40 H 6.562906 3.871871 2.216430 2.120026 1.082916 26 27 28 29 30 26 H 0.000000 27 H 5.529217 0.000000 28 H 4.942337 3.629240 0.000000 29 H 8.206697 9.010084 5.440234 0.000000 30 H 7.999796 8.958740 5.403565 2.632598 0.000000 31 H 9.679658 8.908846 7.047287 6.192668 8.549883 32 H 8.612691 7.864083 6.517698 6.854575 8.984016 33 H 4.203496 6.625183 4.164972 5.926945 4.553971 34 H 3.280429 6.236299 3.618666 5.274088 4.745397 35 H 7.211196 6.893222 3.362412 2.393522 2.890281 36 H 5.753219 6.064077 2.950093 4.680177 3.269810 37 H 5.854300 7.870400 4.474815 2.548439 3.270299 38 H 5.927075 8.223307 4.925560 3.832918 2.493677 39 H 4.623435 5.097794 2.502974 4.697567 5.638318 40 H 6.115662 5.975510 4.498196 6.019074 7.647854 31 32 33 34 35 31 H 0.000000 32 H 1.734170 0.000000 33 H 9.939664 9.539275 0.000000 34 H 8.536524 8.027667 1.790263 0.000000 35 H 6.195777 6.507340 4.971965 4.508812 0.000000 36 H 8.789570 8.655087 2.472857 3.071040 3.065302 37 H 6.692752 6.733981 4.117776 3.023670 3.050260 38 H 8.958981 8.966225 2.598732 2.687662 3.856828 39 H 5.384479 4.723913 4.856047 3.424984 3.563921 40 H 3.713429 2.513197 7.282477 5.728986 5.284149 36 37 38 39 40 36 H 0.000000 37 H 3.872398 0.000000 38 H 2.860478 2.424614 0.000000 39 H 4.334203 3.312166 4.865925 0.000000 40 H 6.731033 5.114693 7.119707 2.469369 0.000000 Framework group C1[X(C9H15N3O11P2)] Deg. of freedom 114 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.554996 0.407163 0.566419 2 15 0 2.119421 -1.873402 -0.642984 3 8 0 3.453911 -0.973229 -0.278482 4 8 0 2.379587 1.228185 -0.149669 5 8 0 2.903501 0.117865 2.014488 6 8 0 2.797351 -3.043292 -1.492357 7 8 0 1.339347 -1.031668 -1.753803 8 8 0 -3.187612 2.906792 0.366395 9 8 0 -1.266144 4.041724 -0.972550 10 8 0 -0.307527 0.969898 -0.558548 11 8 0 4.923557 0.946336 0.579044 12 8 0 1.358707 -2.329835 0.534836 13 8 0 -4.344937 0.642995 -0.579819 14 7 0 -4.124045 -3.726537 0.758358 15 7 0 -2.290315 -0.197547 -0.027297 16 7 0 -4.246509 -1.563659 0.026019 17 6 0 1.500880 2.181062 0.482226 18 6 0 -1.725575 1.083127 -0.462194 19 6 0 0.288886 2.292190 -0.424334 20 6 0 -1.948952 2.260189 0.507978 21 6 0 -0.817438 3.231563 0.090118 22 6 0 -3.700932 -0.350374 -0.209399 23 6 0 -3.498923 -2.546296 0.516506 24 6 0 -1.540430 -1.200452 0.510246 25 6 0 -2.107843 -2.397934 0.814513 26 1 0 3.584519 -0.121470 2.665573 27 1 0 3.363568 -2.715941 -2.212146 28 1 0 0.764788 -0.320216 -1.388599 29 1 0 -3.826264 2.227092 0.036044 30 1 0 -2.227112 4.141519 -0.805535 31 1 0 -5.073048 -3.826240 0.425709 32 1 0 -3.594199 -4.561735 0.954290 33 1 0 2.005630 3.150402 0.551018 34 1 0 1.230256 1.832726 1.482450 35 1 0 -2.169431 1.321140 -1.434705 36 1 0 0.604512 2.625375 -1.417798 37 1 0 -1.792176 1.900512 1.536169 38 1 0 -0.469275 3.842298 0.937709 39 1 0 -0.486363 -1.015924 0.664567 40 1 0 -1.501543 -3.196362 1.223929 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2600437 0.1461933 0.1041014 413 basis functions, 808 primitive gaussians, 413 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2957.8625357373 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -2026.58248819 A.U. after 11 cycles Convg = 0.7919D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002387254 RMS 0.000534470 Step number 32 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.11D+00 RLast= 1.69D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00292 0.00617 0.00836 0.01236 0.01472 Eigenvalues --- 0.01667 0.01912 0.02318 0.02549 0.02606 Eigenvalues --- 0.02626 0.02835 0.02882 0.02951 0.03249 Eigenvalues --- 0.03289 0.03627 0.03709 0.04050 0.04401 Eigenvalues --- 0.04872 0.05176 0.05294 0.05498 0.05519 Eigenvalues --- 0.05656 0.05710 0.05758 0.06080 0.06325 Eigenvalues --- 0.06808 0.07132 0.07226 0.07775 0.09196 Eigenvalues --- 0.10885 0.11435 0.11579 0.12790 0.13834 Eigenvalues --- 0.14194 0.14476 0.14850 0.15395 0.15648 Eigenvalues --- 0.15700 0.15984 0.16000 0.16007 0.16027 Eigenvalues --- 0.16126 0.16227 0.16397 0.17059 0.17705 Eigenvalues --- 0.17916 0.19473 0.19617 0.20867 0.21556 Eigenvalues --- 0.21765 0.21977 0.22550 0.23065 0.24685 Eigenvalues --- 0.24982 0.25049 0.25898 0.26605 0.27394 Eigenvalues --- 0.28513 0.28888 0.29891 0.33744 0.34059 Eigenvalues --- 0.34209 0.34277 0.34348 0.34453 0.35072 Eigenvalues --- 0.38588 0.40785 0.42179 0.43301 0.44866 Eigenvalues --- 0.47191 0.48931 0.49430 0.50696 0.51217 Eigenvalues --- 0.51413 0.53405 0.53903 0.55591 0.57915 Eigenvalues --- 0.61079 0.61295 0.62351 0.66018 0.67426 Eigenvalues --- 0.73254 0.75984 0.77132 0.86623 0.89849 Eigenvalues --- 0.92696 0.93693 0.95451 0.98247 0.99671 Eigenvalues --- 0.99988 1.04174 1.26987 1.686561000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.444 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.24220 -0.25054 -0.11041 0.06677 0.05198 Cosine: 0.940 > 0.500 Length: 1.087 GDIIS step was calculated using 5 of the last 32 vectors. Iteration 1 RMS(Cart)= 0.02733063 RMS(Int)= 0.00014520 Iteration 2 RMS(Cart)= 0.00036860 RMS(Int)= 0.00002073 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00002073 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.06436 0.00104 0.00068 0.00124 0.00192 3.06628 R2 3.02854 -0.00078 -0.00056 -0.00126 -0.00182 3.02672 R3 3.05005 -0.00041 -0.00028 -0.00093 -0.00122 3.04883 R4 2.77978 -0.00002 -0.00006 0.00008 0.00003 2.77980 R5 3.11893 -0.00015 -0.00003 -0.00089 -0.00092 3.11801 R6 3.01745 0.00004 -0.00023 -0.00053 -0.00076 3.01670 R7 3.01821 -0.00102 -0.00015 -0.00079 -0.00094 3.01727 R8 2.78648 0.00004 0.00013 0.00051 0.00064 2.78712 R9 2.72500 -0.00090 -0.00120 -0.00237 -0.00356 2.72144 R10 1.83700 -0.00025 -0.00004 0.00012 0.00008 1.83708 R11 1.83786 -0.00039 -0.00008 -0.00008 -0.00016 1.83770 R12 1.86083 0.00239 0.00176 0.00350 0.00527 1.86610 R13 2.65399 -0.00047 -0.00111 -0.00092 -0.00204 2.65195 R14 1.86978 0.00031 0.00022 0.00062 0.00084 1.87062 R15 2.66375 -0.00019 -0.00136 -0.00017 -0.00153 2.66222 R16 1.85281 -0.00072 -0.00092 0.00001 -0.00090 1.85191 R17 2.69441 0.00051 0.00039 -0.00024 0.00018 2.69459 R18 2.75290 0.00114 0.00072 0.00220 0.00292 2.75582 R19 2.34413 0.00036 -0.00012 0.00019 0.00007 2.34420 R20 2.56491 -0.00033 -0.00010 -0.00016 -0.00026 2.56465 R21 1.90965 -0.00017 -0.00009 0.00011 0.00001 1.90967 R22 1.90542 -0.00021 -0.00012 0.00000 -0.00012 1.90531 R23 2.76972 -0.00024 0.00022 0.00326 0.00348 2.77320 R24 2.70327 -0.00128 -0.00073 -0.00215 -0.00288 2.70039 R25 2.57523 -0.00017 0.00024 0.00070 0.00093 2.57616 R26 2.55298 0.00012 0.00055 0.00091 0.00145 2.55443 R27 2.51059 -0.00024 -0.00026 -0.00057 -0.00083 2.50976 R28 2.86786 0.00012 -0.00162 0.00131 -0.00031 2.86755 R29 2.06934 0.00005 0.00005 0.00013 0.00018 2.06951 R30 2.06579 0.00015 0.00002 0.00055 0.00057 2.06636 R31 2.91325 -0.00069 -0.00011 0.00246 0.00236 2.91561 R32 2.06960 0.00005 0.00005 -0.00018 -0.00013 2.06947 R33 2.90983 -0.00041 -0.00124 -0.00160 -0.00288 2.90696 R34 2.06802 0.00003 0.00027 -0.00026 0.00001 2.06803 R35 2.92664 -0.00114 -0.00101 -0.00325 -0.00428 2.92236 R36 2.07966 0.00035 0.00036 0.00057 0.00093 2.08059 R37 2.08095 -0.00001 -0.00024 0.00022 -0.00002 2.08094 R38 2.70298 0.00008 0.00004 0.00019 0.00024 2.70322 R39 2.56926 -0.00010 -0.00033 -0.00021 -0.00054 2.56872 R40 2.04311 -0.00040 -0.00007 0.00000 -0.00006 2.04305 R41 2.04642 -0.00017 -0.00004 0.00019 0.00015 2.04657 A1 1.72902 -0.00027 -0.00162 -0.00000 -0.00162 1.72741 A2 1.86473 0.00059 0.00126 0.00033 0.00160 1.86633 A3 1.95464 -0.00035 -0.00073 0.00075 0.00002 1.95466 A4 1.76874 0.00002 0.00116 -0.00233 -0.00117 1.76757 A5 2.09256 0.00007 -0.00047 0.00124 0.00077 2.09333 A6 2.01921 -0.00000 0.00042 -0.00016 0.00026 2.01947 A7 1.74547 0.00056 0.00013 0.00167 0.00180 1.74728 A8 1.83492 -0.00069 0.00212 -0.00202 0.00009 1.83501 A9 1.99276 -0.00051 -0.00078 -0.00305 -0.00385 1.98891 A10 1.79623 0.00021 -0.00095 0.00216 0.00121 1.79745 A11 2.00109 0.00036 0.00042 0.00274 0.00315 2.00424 A12 2.05635 0.00013 -0.00069 -0.00095 -0.00166 2.05469 A13 2.25203 -0.00096 -0.00082 -0.00525 -0.00607 2.24596 A14 2.20142 0.00002 0.00287 0.00149 0.00436 2.20578 A15 1.94148 -0.00019 0.00030 -0.00035 -0.00006 1.94143 A16 1.97606 0.00005 0.00011 0.00088 0.00099 1.97705 A17 1.99085 -0.00019 -0.00029 -0.00243 -0.00272 1.98813 A18 1.86154 -0.00043 -0.00095 -0.00151 -0.00246 1.85907 A19 1.81530 0.00130 0.00194 0.00626 0.00820 1.82350 A20 1.90590 -0.00071 -0.00078 0.00106 0.00021 1.90611 A21 2.04840 0.00006 0.00005 0.00061 0.00067 2.04907 A22 2.10933 -0.00005 0.00011 0.00033 0.00045 2.10978 A23 2.06658 -0.00000 0.00013 0.00047 0.00061 2.06719 A24 2.02142 -0.00217 -0.00012 0.00061 0.00052 2.02195 A25 2.15085 0.00195 0.00015 0.00012 0.00031 2.15115 A26 2.11088 0.00023 -0.00014 -0.00078 -0.00091 2.10997 A27 2.09594 -0.00019 0.00016 -0.00010 0.00006 2.09600 A28 1.84759 0.00172 -0.00345 0.00380 0.00035 1.84793 A29 1.90879 -0.00093 0.00126 0.00050 0.00176 1.91054 A30 1.91903 -0.00015 0.00070 -0.00246 -0.00177 1.91726 A31 1.91859 -0.00054 0.00045 -0.00117 -0.00072 1.91787 A32 1.95217 -0.00026 0.00042 0.00059 0.00101 1.95318 A33 1.91633 0.00017 0.00055 -0.00111 -0.00056 1.91577 A34 1.91121 0.00124 0.00052 0.00012 0.00065 1.91186 A35 1.82066 0.00043 -0.00116 0.00073 -0.00046 1.82020 A36 1.93941 -0.00022 -0.00040 -0.00145 -0.00184 1.93757 A37 2.00930 -0.00162 -0.00171 0.00232 0.00063 2.00993 A38 1.87258 0.00007 0.00101 -0.00196 -0.00095 1.87162 A39 1.91152 0.00011 0.00168 0.00022 0.00189 1.91341 A40 1.89181 0.00039 -0.00093 0.00085 -0.00005 1.89176 A41 1.86541 -0.00031 -0.00033 -0.00151 -0.00190 1.86351 A42 1.88683 0.00038 -0.00040 0.00073 0.00034 1.88717 A43 2.00301 -0.00022 0.00161 0.00182 0.00346 2.00648 A44 1.91161 -0.00002 -0.00067 -0.00156 -0.00226 1.90935 A45 1.90158 -0.00017 0.00060 -0.00032 0.00030 1.90187 A46 1.99971 -0.00067 0.00232 -0.00038 0.00197 2.00167 A47 1.90541 0.00029 0.00137 -0.00178 -0.00037 1.90505 A48 1.95013 0.00012 0.00113 0.00338 0.00444 1.95457 A49 1.77545 -0.00007 -0.00233 -0.00156 -0.00388 1.77157 A50 1.89419 0.00022 -0.00171 0.00081 -0.00085 1.89334 A51 1.93156 0.00010 -0.00131 -0.00101 -0.00227 1.92929 A52 1.90441 -0.00099 -0.00562 0.00029 -0.00532 1.89909 A53 1.90850 0.00046 0.00216 0.00209 0.00427 1.91277 A54 1.94137 0.00008 0.00173 -0.00208 -0.00039 1.94098 A55 1.80538 0.00067 -0.00127 0.00197 0.00058 1.80596 A56 1.94802 0.00028 0.00299 0.00114 0.00417 1.95219 A57 1.95108 -0.00048 -0.00030 -0.00303 -0.00327 1.94781 A58 2.05376 -0.00089 -0.00017 0.00066 0.00049 2.05425 A59 2.16707 0.00067 0.00012 -0.00193 -0.00180 2.16527 A60 2.06234 0.00022 0.00005 0.00127 0.00130 2.06364 A61 2.03731 0.00005 0.00031 0.00025 0.00056 2.03787 A62 2.09554 0.00002 -0.00015 0.00023 0.00008 2.09562 A63 2.15012 -0.00007 -0.00017 -0.00042 -0.00058 2.14954 A64 2.10228 -0.00016 0.00030 0.00061 0.00090 2.10318 A65 2.05689 0.00013 0.00043 -0.00089 -0.00046 2.05643 A66 2.12382 0.00002 -0.00068 0.00025 -0.00043 2.12338 A67 2.03824 -0.00003 -0.00004 0.00010 0.00006 2.03831 A68 2.14933 0.00001 -0.00001 -0.00048 -0.00049 2.14884 A69 2.09478 0.00002 0.00012 0.00042 0.00054 2.09532 D1 -0.84087 0.00029 0.00061 0.00823 0.00884 -0.83203 D2 0.98919 0.00036 0.00159 0.00581 0.00740 0.99659 D3 -3.06617 0.00055 0.00256 0.00637 0.00893 -3.05724 D4 2.54530 0.00118 0.00034 0.00595 0.00628 2.55159 D5 0.63690 0.00063 -0.00084 0.00616 0.00532 0.64222 D6 -1.60948 0.00057 -0.00210 0.00758 0.00547 -1.60400 D7 1.65846 0.00021 0.00043 0.00320 0.00363 1.66209 D8 -2.82326 0.00009 -0.00055 0.00245 0.00190 -2.82136 D9 -0.53084 0.00020 0.00008 0.00206 0.00213 -0.52871 D10 3.13030 -0.00034 -0.00088 -0.00355 -0.00443 3.12588 D11 1.27273 -0.00056 -0.00048 -0.00588 -0.00635 1.26638 D12 -1.00745 0.00021 -0.00069 -0.00069 -0.00139 -1.00884 D13 -0.90448 0.00000 -0.00108 -0.00418 -0.00526 -0.90974 D14 0.98409 -0.00051 0.00095 -0.00526 -0.00431 0.97978 D15 -3.04404 0.00007 -0.00042 -0.00296 -0.00338 -3.04742 D16 -1.44492 0.00068 -0.00314 -0.01051 -0.01366 -1.45858 D17 3.01816 0.00022 -0.00362 -0.01243 -0.01604 3.00212 D18 0.79771 -0.00053 -0.00288 -0.01721 -0.02009 0.77762 D19 -2.78861 -0.00039 0.00002 -0.01490 -0.01489 -2.80349 D20 1.42836 -0.00023 0.00075 -0.01588 -0.01513 1.41323 D21 -0.67708 0.00024 -0.00115 -0.01330 -0.01444 -0.69152 D22 0.51018 -0.00007 -0.00710 0.01032 0.00330 0.51347 D23 2.48769 -0.00035 -0.00757 0.00701 -0.00063 2.48706 D24 -1.65317 0.00007 -0.00752 0.00675 -0.00078 -1.65395 D25 2.51746 0.00014 0.02082 -0.00486 0.01594 2.53340 D26 0.55424 -0.00037 0.02423 -0.00843 0.01584 0.57008 D27 -1.60912 -0.00014 0.02191 -0.00462 0.01727 -1.59185 D28 -2.72411 0.00102 0.00228 0.00387 0.00616 -2.71795 D29 -0.56465 0.00003 -0.00018 0.00714 0.00699 -0.55766 D30 1.49350 0.00029 0.00094 0.00710 0.00805 1.50155 D31 2.39201 -0.00027 -0.00615 -0.00875 -0.01490 2.37711 D32 0.22416 -0.00004 -0.00737 -0.01054 -0.01790 0.20625 D33 -1.82048 0.00013 -0.00770 -0.00974 -0.01743 -1.83791 D34 0.15462 -0.00003 -0.00035 -0.00348 -0.00383 0.15079 D35 -3.00885 0.00000 -0.00043 -0.00014 -0.00056 -3.00941 D36 2.92862 -0.00000 0.00072 0.00082 0.00153 2.93015 D37 -0.23486 0.00003 0.00065 0.00416 0.00481 -0.23005 D38 -2.87355 -0.00054 -0.00036 -0.01118 -0.01154 -2.88509 D39 1.36553 -0.00094 0.00185 -0.01368 -0.01183 1.35370 D40 -0.76686 -0.00006 0.00007 -0.01403 -0.01396 -0.78082 D41 0.25948 -0.00030 -0.00057 -0.01829 -0.01887 0.24061 D42 -1.78462 -0.00070 0.00163 -0.02079 -0.01915 -1.80378 D43 2.36617 0.00018 -0.00015 -0.02114 -0.02129 2.34488 D44 -0.12930 -0.00007 0.00123 0.00055 0.00182 -0.12748 D45 3.00746 0.00017 0.00146 -0.00052 0.00099 3.00845 D46 3.02064 -0.00031 0.00149 0.00748 0.00895 3.02959 D47 -0.12579 -0.00008 0.00172 0.00641 0.00812 -0.11766 D48 -3.06677 -0.00008 -0.00040 0.00425 0.00389 -3.06287 D49 0.05382 -0.00012 0.00164 0.00263 0.00430 0.05812 D50 0.06584 0.00016 -0.00057 -0.00321 -0.00378 0.06206 D51 -3.09676 0.00012 0.00146 -0.00483 -0.00337 -3.10013 D52 -3.05343 0.00019 -0.00138 -0.00591 -0.00727 -3.06069 D53 0.09334 -0.00006 -0.00162 -0.00477 -0.00639 0.08695 D54 3.11350 0.00013 0.00044 0.00376 0.00419 3.11769 D55 -0.00546 0.00009 0.00051 0.00029 0.00080 -0.00467 D56 1.02104 0.00113 0.00884 0.01064 0.01950 1.04054 D57 3.10437 0.00086 0.00880 0.01049 0.01927 3.12363 D58 -1.03389 0.00047 0.01024 0.01016 0.02039 -1.01350 D59 3.08073 0.00073 0.00861 0.01276 0.02140 3.10214 D60 -1.11912 0.00046 0.00857 0.01261 0.02116 -1.09796 D61 1.02580 0.00006 0.01002 0.01228 0.02229 1.04809 D62 -1.06888 0.00038 0.00991 0.01093 0.02087 -1.04801 D63 1.01445 0.00012 0.00987 0.01078 0.02063 1.03508 D64 -3.12381 -0.00028 0.01132 0.01044 0.02176 -3.10205 D65 2.72015 0.00008 0.00903 -0.00416 0.00485 2.72499 D66 0.66714 0.00009 0.00768 -0.00088 0.00678 0.67393 D67 -1.37018 -0.00008 0.01083 0.00069 0.01153 -1.35865 D68 -1.46835 0.00101 0.00791 -0.00220 0.00570 -1.46265 D69 2.76183 0.00102 0.00657 0.00108 0.00763 2.76947 D70 0.72451 0.00085 0.00972 0.00265 0.01238 0.73689 D71 0.64295 0.00006 0.00931 -0.00297 0.00633 0.64928 D72 -1.41005 0.00007 0.00797 0.00031 0.00826 -1.40179 D73 2.83581 -0.00010 0.01111 0.00187 0.01301 2.84882 D74 -1.82438 -0.00049 0.01246 0.00666 0.01914 -1.80523 D75 0.20576 -0.00006 0.01181 0.01017 0.02199 0.22775 D76 2.30616 -0.00009 0.01226 0.00833 0.02057 2.32673 D77 2.36082 -0.00062 0.01286 0.00554 0.01842 2.37923 D78 -1.89223 -0.00019 0.01221 0.00905 0.02126 -1.87097 D79 0.20816 -0.00021 0.01266 0.00721 0.01984 0.22801 D80 0.21051 -0.00031 0.01212 0.00654 0.01868 0.22919 D81 2.24065 0.00013 0.01148 0.01006 0.02152 2.26217 D82 -1.94214 0.00010 0.01192 0.00821 0.02010 -1.92204 D83 -0.61056 0.00004 -0.01997 -0.00133 -0.02128 -0.63184 D84 -2.63780 0.00064 -0.01378 -0.00357 -0.01735 -2.65514 D85 1.54708 0.00015 -0.01643 -0.00458 -0.02100 1.52608 D86 1.50926 -0.00064 -0.01787 -0.00340 -0.02125 1.48801 D87 -0.51798 -0.00004 -0.01168 -0.00565 -0.01731 -0.53530 D88 -2.61629 -0.00053 -0.01434 -0.00665 -0.02097 -2.63726 D89 -2.76395 -0.00038 -0.02140 -0.00369 -0.02512 -2.78907 D90 1.49199 0.00022 -0.01521 -0.00594 -0.02118 1.47081 D91 -0.60632 -0.00027 -0.01786 -0.00694 -0.02483 -0.63115 D92 3.10956 -0.00001 0.00071 -0.00055 0.00015 3.10972 D93 0.01191 -0.00008 -0.00123 -0.00160 -0.00283 0.00908 D94 -0.05538 0.00002 0.00064 0.00303 0.00366 -0.05172 D95 3.13015 -0.00004 -0.00131 0.00198 0.00068 3.13083 D96 0.02223 -0.00013 -0.00055 -0.00139 -0.00193 0.02030 D97 3.12133 -0.00007 0.00133 -0.00039 0.00093 3.12227 D98 -3.09753 -0.00009 -0.00269 0.00031 -0.00236 -3.09989 D99 0.00157 -0.00003 -0.00081 0.00131 0.00051 0.00208 Item Value Threshold Converged? Maximum Force 0.002387 0.002500 YES RMS Force 0.000534 0.001667 YES Maximum Displacement 0.088133 0.010000 NO RMS Displacement 0.027432 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.949913 0.000000 3 O 1.622605 1.649980 0.000000 4 O 1.601673 3.138320 2.451309 0.000000 5 O 1.613371 3.411667 2.600136 2.485709 0.000000 6 O 4.089544 1.596366 2.489113 4.487822 4.724740 7 O 3.507538 1.596673 2.578334 2.941354 4.234079 8 O 7.199292 7.235092 7.737671 5.837069 6.911395 9 O 6.225632 6.801555 6.910241 4.669061 6.471686 10 O 4.079459 3.749289 4.264370 2.742079 4.219108 11 O 1.471009 4.158234 2.566027 2.661006 2.612613 12 O 3.499832 1.474880 2.621814 3.744114 3.243256 13 O 8.004090 6.981937 8.009234 6.773697 7.727930 14 N 8.757459 6.734390 8.190237 8.244406 8.128336 15 N 5.929460 4.800851 5.842124 4.896718 5.607251 16 N 8.092895 6.472634 7.782990 7.208357 7.625322 17 C 2.715824 4.241003 3.786797 1.440124 2.930873 18 C 5.438411 4.877212 5.602638 4.128596 5.354580 19 C 3.900515 4.546921 4.551417 2.360594 4.193804 20 C 5.814225 5.932358 6.363714 4.496624 5.528712 21 C 5.232645 5.936841 6.012489 3.779351 5.241286 22 C 7.358315 6.082843 7.226120 6.294134 6.997783 23 C 7.679509 5.843788 7.229831 7.034848 7.114411 24 C 5.370920 3.941367 5.104203 4.671569 4.896770 25 C 6.355405 4.560480 5.895214 5.863979 5.757507 26 H 2.164303 4.024740 3.071030 3.344015 0.972143 27 H 4.189707 2.172790 2.609443 4.554046 5.115240 28 H 3.480194 2.191500 2.987314 2.544095 4.038558 29 H 7.629276 7.281199 7.982515 6.291141 7.335038 30 H 7.023738 7.421162 7.666482 5.489621 7.128674 31 H 9.648026 7.606340 9.084440 9.044059 9.059129 32 H 8.753141 6.587632 8.068509 8.412214 8.100827 33 H 3.146710 5.152758 4.445975 2.079530 3.480688 34 H 2.881542 4.352166 3.991773 2.083056 2.462255 35 H 6.148896 5.423491 6.206298 4.739426 6.267240 36 H 4.176508 4.781284 4.710646 2.578189 4.828047 37 H 5.629006 5.873794 6.261301 4.532172 5.047997 38 H 5.319108 6.485638 6.347195 4.021500 5.177524 39 H 4.312508 3.066950 4.085737 3.740792 3.849493 40 H 6.277050 4.339963 5.685994 6.058110 5.595241 6 7 8 9 10 6 O 0.000000 7 O 2.498656 0.000000 8 O 8.661536 6.379541 0.000000 9 O 8.152628 5.717308 2.612682 0.000000 10 O 5.165894 2.858370 3.593440 3.227567 0.000000 11 O 4.977661 4.702472 8.342583 7.079980 5.367704 12 O 2.588701 2.629788 6.958735 7.039144 3.855278 13 O 8.138220 6.091135 2.701051 4.588130 4.052862 14 N 7.397853 6.664296 6.710994 8.444794 6.197199 15 N 6.053998 4.150954 3.256249 4.450051 2.363621 16 N 7.429638 5.957277 4.601219 6.412935 4.723969 17 C 5.723311 3.896373 4.735180 3.640978 2.413623 18 C 6.229277 3.962863 2.481636 3.021314 1.425917 19 C 5.980558 3.711269 3.618840 2.397609 1.458316 20 C 7.409937 5.184529 1.403351 2.416060 2.345153 21 C 7.409021 5.107570 2.405163 1.408787 2.405755 22 C 7.205953 5.372194 3.341056 5.064949 3.659892 23 C 6.705167 5.625413 5.464829 7.102440 4.872662 24 C 5.163807 3.709598 4.436207 5.446718 2.715963 25 C 5.520719 4.565866 5.439489 6.727136 4.059524 26 H 5.150840 5.038444 7.777730 7.369228 5.187703 27 H 0.972469 2.672604 9.027130 8.248363 5.467758 28 H 3.400734 0.987498 5.406322 4.795539 1.872321 29 H 8.627973 6.389669 0.989888 3.300647 3.784404 30 H 8.783123 6.336435 1.979191 0.979987 3.712226 31 H 8.233402 7.408427 6.988853 8.838690 6.838137 32 H 7.101424 6.717214 7.505076 9.107424 6.613900 33 H 6.560566 4.801472 5.180353 3.723305 3.368416 34 H 5.913257 4.301730 4.667819 4.153056 2.689429 35 H 6.625870 4.253953 2.613266 2.880316 2.086256 36 H 6.045500 3.706528 4.214092 2.382372 2.077822 37 H 7.411985 5.414990 2.082942 3.343319 2.725233 38 H 8.008916 5.848295 2.916024 2.078407 3.250249 39 H 4.442104 3.048027 4.785033 5.367811 2.336870 40 H 5.148392 4.698664 6.399956 7.560834 4.686967 11 12 13 14 15 11 O 0.000000 12 O 4.835850 0.000000 13 O 9.358190 6.562888 0.000000 14 N 10.220857 5.724447 4.575062 0.000000 15 N 7.348968 4.297106 2.286664 4.054831 0.000000 16 N 9.549789 5.732359 2.290054 2.286685 2.386848 17 C 3.639187 4.494444 6.126699 8.156438 4.498294 18 C 6.743014 4.723281 2.659217 5.514022 1.467513 19 C 4.925846 4.829288 4.922037 7.559920 3.609062 20 C 6.994477 5.677420 3.079892 6.379246 2.541519 21 C 6.194537 5.994504 4.414576 7.734768 3.733292 22 C 8.775212 5.523996 1.240495 3.538139 1.428983 23 C 9.150435 4.920382 3.476760 1.357152 2.698009 24 C 6.838183 3.150319 3.528243 3.621608 1.363245 25 C 7.821750 3.531953 4.024321 2.415292 2.363762 26 H 2.698576 3.790799 8.613062 8.745216 6.481901 27 H 4.870930 3.425040 8.615440 8.206544 6.607713 28 H 4.768093 2.835261 5.299345 6.381454 3.380359 29 H 8.859879 6.944171 1.763259 5.999213 2.867723 30 H 7.948088 7.525709 4.089925 8.246407 4.410972 31 H 11.116369 6.668626 4.638357 1.010553 4.596739 32 H 10.192526 5.512913 5.477498 1.008244 4.660590 33 H 3.651130 5.498163 6.903456 9.204277 5.466938 34 H 3.910813 4.249776 6.035881 7.728370 4.314186 35 H 7.395359 5.455321 2.443794 5.840914 2.074916 36 H 5.027030 5.351797 5.414844 8.221795 4.285186 37 H 6.832880 5.390597 3.542075 6.153247 2.670127 38 H 6.133294 6.473245 5.232615 8.418446 4.541318 39 H 5.781936 2.291095 4.380156 4.537097 2.098376 40 H 7.708512 3.122684 5.106820 2.715444 3.344699 16 17 18 19 20 16 N 0.000000 17 C 6.866604 0.000000 18 C 3.689905 3.532048 0.000000 19 C 5.972777 1.517441 2.351268 0.000000 20 C 4.485395 3.438647 1.542875 2.422070 0.000000 21 C 5.891124 2.576672 2.392408 1.538295 1.546444 22 C 1.351745 5.816209 2.454430 4.791394 3.220820 23 C 1.328108 6.875456 4.159207 6.220043 5.054963 24 C 2.772030 4.545698 2.491177 4.055185 3.496781 25 C 2.426617 5.836285 3.729747 5.413777 4.681809 26 H 8.406306 3.798314 6.296197 5.130042 6.412929 27 H 8.090346 5.884792 6.608767 6.131874 7.785140 28 H 5.402696 3.188635 3.021059 2.806827 4.203542 29 H 3.804395 5.335568 2.444029 4.143535 1.933688 30 H 6.107774 4.410867 3.116334 3.148039 2.326936 31 H 2.442381 8.900281 6.011158 8.184386 6.843586 32 H 3.205559 8.461900 6.115227 8.001584 7.038701 33 H 7.833806 1.095140 4.376579 2.152316 4.030788 34 H 6.579468 1.093472 3.602391 2.176368 3.338584 35 H 3.848055 4.229484 1.095117 2.833686 2.171405 36 H 6.584282 2.145532 2.962756 1.094356 3.224835 37 H 4.510108 3.437475 2.160923 2.870966 1.101003 38 H 6.656032 2.626515 3.339155 2.199998 2.204072 39 H 3.852174 3.770419 2.687007 3.571130 3.607772 40 H 3.410400 6.202445 4.607511 6.007175 5.535366 21 22 23 24 25 21 C 0.000000 22 C 4.600988 0.000000 23 C 6.385904 2.321924 0.000000 24 C 4.518905 2.429158 2.376262 0.000000 25 C 5.828597 2.788437 1.430484 1.359311 0.000000 26 H 6.124647 7.849630 7.812473 5.690093 6.431833 27 H 7.618821 7.771191 7.464606 5.853120 6.321699 28 H 4.146710 4.659700 5.219853 3.139978 4.207417 29 H 3.168580 2.582798 4.803712 4.148881 4.995298 30 H 1.906674 4.762730 6.938366 5.552917 6.746296 31 H 8.247502 3.791794 2.031139 4.402631 3.314506 32 H 8.322895 4.370900 2.064717 3.963900 2.628815 33 H 2.853875 6.722236 7.911563 5.608044 6.905458 34 H 2.856318 5.624681 6.493655 4.206299 5.412482 35 H 2.785541 2.582506 4.532254 3.241897 4.343267 36 H 2.158336 5.385040 6.889184 4.793492 6.132653 37 H 2.190545 3.429571 4.882978 3.294813 4.389314 38 H 1.101183 5.410336 7.093855 5.196279 6.475683 39 H 4.313504 3.395431 3.382023 1.081133 2.135259 40 H 6.574582 3.871342 2.216324 2.120163 1.082996 26 27 28 29 30 26 H 0.000000 27 H 5.540438 0.000000 28 H 4.940285 3.633329 0.000000 29 H 8.215921 9.035277 5.458182 0.000000 30 H 8.024777 8.941164 5.388989 2.649251 0.000000 31 H 9.703080 9.005291 7.101499 6.184280 8.549821 32 H 8.641771 7.955443 6.563611 6.850270 8.987998 33 H 4.197148 6.620021 4.147919 5.907850 4.555670 34 H 3.289002 6.230960 3.593888 5.254891 4.762229 35 H 7.227255 6.908107 3.377007 2.402436 2.878006 36 H 5.747357 6.030506 2.920070 4.697881 3.272846 37 H 5.856791 7.884129 4.475407 2.549780 3.292056 38 H 5.965404 8.227050 4.919738 3.819682 2.491333 39 H 4.655697 5.119899 2.507608 4.702723 5.650242 40 H 6.148686 6.034837 4.524374 6.021290 7.658516 31 32 33 34 35 31 H 0.000000 32 H 1.734437 0.000000 33 H 9.929031 9.532797 0.000000 34 H 8.511211 8.007517 1.790236 0.000000 35 H 6.198821 6.506064 4.972292 4.499360 0.000000 36 H 8.803229 8.662506 2.478414 3.070280 3.080914 37 H 6.701733 6.749518 4.071562 2.989057 3.053429 38 H 8.964257 8.983533 2.587290 2.721311 3.849890 39 H 5.384567 4.723572 4.856756 3.419055 3.556832 40 H 3.713330 2.512611 7.279353 5.715876 5.279029 36 37 38 39 40 36 H 0.000000 37 H 3.864146 0.000000 38 H 2.855091 2.423566 0.000000 39 H 4.329614 3.335035 4.900347 0.000000 40 H 6.730251 5.137693 7.150261 2.469213 0.000000 Framework group C1[X(C9H15N3O11P2)] Deg. of freedom 114 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.559081 0.408881 0.590230 2 15 0 2.152780 -1.862764 -0.660343 3 8 0 3.480448 -0.963227 -0.272316 4 8 0 2.378105 1.221238 -0.124421 5 8 0 2.901190 0.097167 2.030015 6 8 0 2.839238 -3.018701 -1.521140 7 8 0 1.376990 -1.007049 -1.762735 8 8 0 -3.188228 2.909296 0.363193 9 8 0 -1.259417 4.010380 -1.012818 10 8 0 -0.316180 0.957060 -0.560348 11 8 0 4.920634 0.965012 0.617770 12 8 0 1.385660 -2.333079 0.508246 13 8 0 -4.357909 0.656859 -0.560955 14 7 0 -4.162813 -3.718608 0.761323 15 7 0 -2.306537 -0.200913 -0.027166 16 7 0 -4.273943 -1.550517 0.043021 17 6 0 1.485212 2.160260 0.504017 18 6 0 -1.733857 1.077182 -0.465468 19 6 0 0.287689 2.277097 -0.420600 20 6 0 -1.951998 2.259642 0.501313 21 6 0 -0.821670 3.222994 0.070271 22 6 0 -3.718485 -0.341624 -0.196269 23 6 0 -3.530248 -2.542594 0.519017 24 6 0 -1.559558 -1.215041 0.494375 25 6 0 -2.133570 -2.409232 0.797926 26 1 0 3.580737 -0.138237 2.684127 27 1 0 3.406234 -2.680856 -2.235334 28 1 0 0.786559 -0.310686 -1.386407 29 1 0 -3.829782 2.227861 0.040805 30 1 0 -2.219309 4.130577 -0.856176 31 1 0 -5.117595 -3.807499 0.442407 32 1 0 -3.638534 -4.559427 0.947635 33 1 0 1.982165 3.131949 0.594508 34 1 0 1.201330 1.796365 1.495316 35 1 0 -2.174117 1.312796 -1.440116 36 1 0 0.622687 2.604690 -1.409576 37 1 0 -1.785565 1.904568 1.530114 38 1 0 -0.483092 3.851610 0.908610 39 1 0 -0.502066 -1.041164 0.636943 40 1 0 -1.529828 -3.215813 1.195172 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2609403 0.1446374 0.1036791 413 basis functions, 808 primitive gaussians, 413 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2955.0339642576 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -2026.58260329 A.U. after 11 cycles Convg = 0.7899D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001128103 RMS 0.000289559 Step number 33 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.06D+00 RLast= 1.37D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00302 0.00557 0.00858 0.01233 0.01446 Eigenvalues --- 0.01670 0.01923 0.02248 0.02555 0.02603 Eigenvalues --- 0.02623 0.02831 0.02881 0.02930 0.03250 Eigenvalues --- 0.03283 0.03606 0.03698 0.04035 0.04383 Eigenvalues --- 0.04828 0.05176 0.05211 0.05443 0.05521 Eigenvalues --- 0.05652 0.05719 0.05772 0.06066 0.06333 Eigenvalues --- 0.06807 0.07150 0.07230 0.07821 0.09188 Eigenvalues --- 0.11023 0.11529 0.11606 0.12856 0.13827 Eigenvalues --- 0.14229 0.14437 0.14815 0.15384 0.15656 Eigenvalues --- 0.15738 0.15967 0.15997 0.16004 0.16011 Eigenvalues --- 0.16057 0.16244 0.16411 0.17047 0.17770 Eigenvalues --- 0.18042 0.19472 0.19557 0.20870 0.21336 Eigenvalues --- 0.21863 0.22145 0.22551 0.23098 0.24740 Eigenvalues --- 0.24999 0.25188 0.25879 0.26744 0.27403 Eigenvalues --- 0.28447 0.28911 0.30105 0.33760 0.34061 Eigenvalues --- 0.34241 0.34279 0.34358 0.34652 0.35492 Eigenvalues --- 0.38586 0.41041 0.42804 0.43473 0.44825 Eigenvalues --- 0.47075 0.49134 0.49400 0.50621 0.51391 Eigenvalues --- 0.51555 0.53330 0.53736 0.55691 0.57910 Eigenvalues --- 0.61078 0.61299 0.62260 0.65983 0.67358 Eigenvalues --- 0.72970 0.75453 0.77134 0.86917 0.89582 Eigenvalues --- 0.92780 0.94927 0.96149 0.98270 0.99679 Eigenvalues --- 0.99982 1.04138 1.31626 1.660671000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.087 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.93441 0.19196 -0.10713 -0.06742 0.07872 DIIS coeff's: -0.13242 0.19726 -0.08390 -0.01149 Cosine: 0.746 > 0.500 Length: 1.237 GDIIS step was calculated using 9 of the last 33 vectors. Iteration 1 RMS(Cart)= 0.01101699 RMS(Int)= 0.00002908 Iteration 2 RMS(Cart)= 0.00005518 RMS(Int)= 0.00001546 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001546 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.06628 0.00071 -0.00015 0.00113 0.00098 3.06726 R2 3.02672 -0.00084 -0.00006 -0.00081 -0.00087 3.02586 R3 3.04883 -0.00006 -0.00012 -0.00028 -0.00040 3.04843 R4 2.77980 -0.00003 0.00000 0.00002 0.00002 2.77982 R5 3.11801 0.00112 -0.00027 0.00111 0.00085 3.11886 R6 3.01670 0.00023 -0.00025 0.00010 -0.00015 3.01654 R7 3.01727 -0.00046 0.00003 -0.00083 -0.00081 3.01647 R8 2.78712 -0.00011 0.00010 0.00005 0.00015 2.78727 R9 2.72144 -0.00065 -0.00038 -0.00127 -0.00165 2.71979 R10 1.83708 -0.00028 0.00012 -0.00020 -0.00009 1.83700 R11 1.83770 -0.00031 0.00012 -0.00030 -0.00018 1.83752 R12 1.86610 -0.00011 0.00025 0.00133 0.00158 1.86768 R13 2.65195 -0.00017 -0.00012 -0.00067 -0.00079 2.65115 R14 1.87062 0.00017 0.00022 0.00049 0.00071 1.87133 R15 2.66222 0.00016 -0.00077 0.00085 0.00008 2.66230 R16 1.85191 -0.00076 0.00017 -0.00129 -0.00111 1.85080 R17 2.69459 -0.00027 0.00023 -0.00031 -0.00006 2.69454 R18 2.75582 0.00015 0.00015 0.00119 0.00135 2.75717 R19 2.34420 0.00044 0.00008 0.00034 0.00043 2.34462 R20 2.56465 -0.00028 0.00009 -0.00028 -0.00019 2.56446 R21 1.90967 -0.00020 0.00008 -0.00018 -0.00010 1.90957 R22 1.90531 -0.00019 0.00007 -0.00019 -0.00012 1.90518 R23 2.77320 -0.00066 0.00020 0.00036 0.00056 2.77376 R24 2.70039 -0.00059 -0.00037 -0.00075 -0.00112 2.69926 R25 2.57616 -0.00015 0.00013 -0.00003 0.00010 2.57626 R26 2.55443 -0.00032 0.00026 -0.00030 -0.00004 2.55438 R27 2.50976 0.00003 0.00005 -0.00027 -0.00022 2.50954 R28 2.86755 -0.00050 -0.00042 -0.00039 -0.00081 2.86674 R29 2.06951 0.00007 -0.00001 0.00018 0.00017 2.06968 R30 2.06636 0.00001 0.00003 0.00016 0.00019 2.06656 R31 2.91561 -0.00063 -0.00022 0.00056 0.00035 2.91596 R32 2.06947 0.00004 0.00003 0.00015 0.00018 2.06965 R33 2.90696 -0.00028 -0.00053 -0.00126 -0.00182 2.90514 R34 2.06803 -0.00003 0.00015 -0.00031 -0.00016 2.06787 R35 2.92236 -0.00033 0.00005 -0.00207 -0.00204 2.92032 R36 2.08059 0.00020 -0.00007 0.00065 0.00058 2.08117 R37 2.08094 0.00004 -0.00001 0.00018 0.00017 2.08111 R38 2.70322 0.00007 0.00007 -0.00001 0.00006 2.70328 R39 2.56872 0.00007 -0.00015 0.00011 -0.00004 2.56868 R40 2.04305 -0.00010 0.00008 -0.00020 -0.00012 2.04293 R41 2.04657 -0.00019 0.00012 -0.00023 -0.00011 2.04646 A1 1.72741 -0.00073 -0.00153 -0.00078 -0.00231 1.72510 A2 1.86633 0.00001 0.00046 0.00069 0.00115 1.86747 A3 1.95466 0.00033 0.00023 0.00006 0.00029 1.95495 A4 1.76757 0.00012 0.00024 0.00093 0.00117 1.76874 A5 2.09333 0.00035 0.00031 -0.00026 0.00005 2.09338 A6 2.01947 -0.00017 0.00013 -0.00053 -0.00040 2.01907 A7 1.74728 -0.00022 0.00016 -0.00116 -0.00099 1.74628 A8 1.83501 0.00009 0.00051 0.00176 0.00226 1.83728 A9 1.98891 0.00017 -0.00034 -0.00045 -0.00079 1.98812 A10 1.79745 -0.00017 -0.00012 -0.00066 -0.00078 1.79666 A11 2.00424 0.00018 -0.00004 0.00050 0.00045 2.00469 A12 2.05469 -0.00009 -0.00008 -0.00007 -0.00015 2.05454 A13 2.24596 -0.00055 -0.00101 0.00012 -0.00090 2.24506 A14 2.20578 -0.00012 0.00212 0.00093 0.00304 2.20882 A15 1.94143 -0.00011 0.00017 -0.00065 -0.00048 1.94095 A16 1.97705 -0.00002 0.00016 -0.00011 0.00005 1.97710 A17 1.98813 0.00019 0.00002 0.00029 0.00030 1.98843 A18 1.85907 0.00005 -0.00073 0.00027 -0.00046 1.85861 A19 1.82350 -0.00043 -0.00110 -0.00038 -0.00148 1.82202 A20 1.90611 -0.00029 0.00013 -0.00033 -0.00026 1.90585 A21 2.04907 0.00003 -0.00004 0.00030 0.00025 2.04932 A22 2.10978 -0.00000 0.00002 0.00006 0.00007 2.10985 A23 2.06719 -0.00001 0.00004 0.00004 0.00006 2.06725 A24 2.02195 -0.00113 -0.00008 -0.00069 -0.00078 2.02116 A25 2.15115 0.00073 -0.00007 0.00066 0.00057 2.15173 A26 2.10997 0.00040 0.00016 0.00003 0.00018 2.11015 A27 2.09600 -0.00004 -0.00008 0.00010 0.00002 2.09602 A28 1.84793 -0.00086 -0.00242 0.00059 -0.00183 1.84611 A29 1.91054 0.00038 0.00058 0.00077 0.00135 1.91189 A30 1.91726 0.00025 0.00042 -0.00015 0.00026 1.91753 A31 1.91787 0.00054 0.00042 0.00046 0.00088 1.91875 A32 1.95318 -0.00024 0.00063 -0.00136 -0.00074 1.95244 A33 1.91577 -0.00007 0.00031 -0.00024 0.00006 1.91584 A34 1.91186 0.00017 0.00014 0.00043 0.00058 1.91244 A35 1.82020 0.00025 -0.00008 0.00053 0.00041 1.82061 A36 1.93757 0.00008 -0.00016 0.00011 -0.00003 1.93753 A37 2.00993 -0.00058 -0.00044 -0.00064 -0.00106 2.00887 A38 1.87162 0.00025 0.00015 0.00024 0.00038 1.87200 A39 1.91341 -0.00016 0.00038 -0.00065 -0.00027 1.91313 A40 1.89176 -0.00051 -0.00019 -0.00186 -0.00203 1.88973 A41 1.86351 0.00010 -0.00028 0.00053 0.00019 1.86370 A42 1.88717 0.00008 0.00008 -0.00029 -0.00019 1.88697 A43 2.00648 0.00021 0.00053 0.00075 0.00131 2.00779 A44 1.90935 0.00020 -0.00061 0.00148 0.00086 1.91021 A45 1.90187 -0.00009 0.00046 -0.00071 -0.00025 1.90162 A46 2.00167 -0.00028 0.00025 -0.00016 0.00012 2.00180 A47 1.90505 0.00030 -0.00031 0.00039 0.00010 1.90515 A48 1.95457 0.00006 0.00003 0.00133 0.00133 1.95591 A49 1.77157 0.00012 -0.00051 0.00104 0.00046 1.77203 A50 1.89334 -0.00009 0.00025 -0.00131 -0.00105 1.89229 A51 1.92929 -0.00011 0.00025 -0.00142 -0.00115 1.92814 A52 1.89909 -0.00013 -0.00154 0.00134 -0.00018 1.89891 A53 1.91277 0.00006 -0.00014 0.00018 0.00005 1.91282 A54 1.94098 -0.00001 0.00056 -0.00090 -0.00038 1.94059 A55 1.80596 -0.00005 0.00021 0.00050 0.00062 1.80659 A56 1.95219 0.00020 0.00052 0.00033 0.00088 1.95307 A57 1.94781 -0.00007 0.00033 -0.00129 -0.00091 1.94689 A58 2.05425 -0.00041 -0.00004 0.00068 0.00064 2.05489 A59 2.16527 0.00044 0.00008 -0.00114 -0.00106 2.16422 A60 2.06364 -0.00003 -0.00004 0.00045 0.00042 2.06406 A61 2.03787 -0.00003 0.00002 -0.00002 0.00000 2.03787 A62 2.09562 0.00001 -0.00008 0.00021 0.00013 2.09574 A63 2.14954 0.00002 0.00005 -0.00020 -0.00014 2.14939 A64 2.10318 -0.00027 -0.00002 -0.00007 -0.00009 2.10309 A65 2.05643 0.00014 0.00024 -0.00006 0.00017 2.05660 A66 2.12338 0.00014 -0.00020 0.00014 -0.00006 2.12332 A67 2.03831 -0.00007 -0.00004 0.00011 0.00006 2.03837 A68 2.14884 0.00004 0.00014 -0.00020 -0.00006 2.14878 A69 2.09532 0.00003 -0.00009 0.00016 0.00007 2.09538 D1 -0.83203 0.00072 0.00115 0.00597 0.00711 -0.82491 D2 0.99659 0.00058 0.00096 0.00686 0.00782 1.00441 D3 -3.05724 0.00060 0.00162 0.00674 0.00836 -3.04888 D4 2.55159 -0.00005 0.00021 0.00320 0.00341 2.55500 D5 0.64222 0.00011 0.00009 0.00246 0.00255 0.64478 D6 -1.60400 -0.00000 -0.00052 0.00254 0.00202 -1.60198 D7 1.66209 0.00051 0.00181 0.00433 0.00615 1.66824 D8 -2.82136 -0.00024 0.00037 0.00402 0.00439 -2.81697 D9 -0.52871 0.00019 0.00106 0.00407 0.00513 -0.52359 D10 3.12588 0.00005 -0.00102 -0.00360 -0.00462 3.12126 D11 1.26638 0.00029 -0.00108 -0.00297 -0.00405 1.26232 D12 -1.00884 0.00022 -0.00114 -0.00398 -0.00512 -1.01396 D13 -0.90974 -0.00008 -0.00043 -0.00414 -0.00457 -0.91431 D14 0.97978 -0.00010 0.00012 -0.00280 -0.00267 0.97711 D15 -3.04742 -0.00023 -0.00010 -0.00307 -0.00317 -3.05059 D16 -1.45858 -0.00017 0.00126 -0.00234 -0.00108 -1.45966 D17 3.00212 0.00010 0.00096 -0.00140 -0.00044 3.00168 D18 0.77762 0.00007 0.00117 -0.00145 -0.00028 0.77734 D19 -2.80349 0.00068 0.00019 -0.00301 -0.00283 -2.80632 D20 1.41323 0.00032 0.00072 -0.00427 -0.00355 1.40968 D21 -0.69152 0.00002 -0.00028 -0.00436 -0.00464 -0.69617 D22 0.51347 -0.00023 0.00077 0.00351 0.00433 0.51780 D23 2.48706 -0.00004 0.00012 0.00496 0.00504 2.49210 D24 -1.65395 0.00007 0.00023 0.00432 0.00455 -1.64940 D25 2.53340 -0.00017 -0.00791 -0.00400 -0.01195 2.52145 D26 0.57008 -0.00007 -0.00728 -0.00539 -0.01262 0.55746 D27 -1.59185 -0.00001 -0.00796 -0.00326 -0.01123 -1.60308 D28 -2.71795 0.00056 0.00081 0.00327 0.00410 -2.71386 D29 -0.55766 0.00011 0.00031 0.00305 0.00339 -0.55426 D30 1.50155 0.00010 0.00064 0.00264 0.00329 1.50483 D31 2.37711 -0.00002 -0.00130 -0.00134 -0.00265 2.37446 D32 0.20625 -0.00003 -0.00165 -0.00147 -0.00315 0.20311 D33 -1.83791 -0.00002 -0.00209 -0.00077 -0.00286 -1.84077 D34 0.15079 0.00003 0.00010 -0.00001 0.00009 0.15088 D35 -3.00941 -0.00004 0.00002 -0.00070 -0.00068 -3.01009 D36 2.93015 0.00006 0.00002 0.00123 0.00126 2.93141 D37 -0.23005 -0.00000 -0.00005 0.00055 0.00049 -0.22955 D38 -2.88509 -0.00043 -0.00055 -0.00484 -0.00541 -2.89050 D39 1.35370 -0.00050 -0.00026 -0.00541 -0.00566 1.34804 D40 -0.78082 -0.00009 -0.00057 -0.00432 -0.00489 -0.78571 D41 0.24061 -0.00030 -0.00207 -0.00540 -0.00748 0.23313 D42 -1.80378 -0.00036 -0.00178 -0.00597 -0.00774 -1.81151 D43 2.34488 0.00004 -0.00209 -0.00488 -0.00697 2.33792 D44 -0.12748 -0.00004 -0.00077 0.00426 0.00349 -0.12399 D45 3.00845 0.00011 -0.00106 0.00394 0.00288 3.01133 D46 3.02959 -0.00017 0.00072 0.00479 0.00551 3.03510 D47 -0.11766 -0.00002 0.00043 0.00447 0.00490 -0.11276 D48 -3.06287 -0.00008 0.00116 -0.00189 -0.00074 -3.06361 D49 0.05812 -0.00008 0.00216 -0.00183 0.00033 0.05845 D50 0.06206 0.00004 -0.00044 -0.00248 -0.00292 0.05913 D51 -3.10013 0.00004 0.00056 -0.00242 -0.00186 -3.10200 D52 -3.06069 0.00011 -0.00051 -0.00382 -0.00433 -3.06502 D53 0.08695 -0.00005 -0.00020 -0.00348 -0.00368 0.08327 D54 3.11769 -0.00002 -0.00009 -0.00004 -0.00013 3.11756 D55 -0.00467 0.00005 -0.00000 0.00067 0.00066 -0.00401 D56 1.04054 -0.00028 0.00252 -0.00180 0.00074 1.04129 D57 3.12363 -0.00039 0.00237 -0.00199 0.00036 3.12400 D58 -1.01350 -0.00019 0.00288 -0.00122 0.00166 -1.01184 D59 3.10214 -0.00004 0.00207 -0.00032 0.00177 3.10390 D60 -1.09796 -0.00015 0.00192 -0.00051 0.00139 -1.09657 D61 1.04809 0.00005 0.00243 0.00025 0.00268 1.05078 D62 -1.04801 0.00009 0.00318 -0.00123 0.00197 -1.04604 D63 1.03508 -0.00002 0.00303 -0.00142 0.00159 1.03667 D64 -3.10205 0.00017 0.00354 -0.00065 0.00288 -3.09917 D65 2.72499 0.00024 0.00036 -0.00162 -0.00127 2.72373 D66 0.67393 -0.00006 0.00092 -0.00265 -0.00174 0.67219 D67 -1.35865 0.00004 0.00078 -0.00103 -0.00025 -1.35890 D68 -1.46265 0.00029 0.00022 -0.00108 -0.00086 -1.46351 D69 2.76947 -0.00001 0.00078 -0.00212 -0.00133 2.76813 D70 0.73689 0.00009 0.00064 -0.00050 0.00015 0.73704 D71 0.64928 0.00009 0.00040 -0.00172 -0.00132 0.64797 D72 -1.40179 -0.00022 0.00096 -0.00275 -0.00179 -1.40357 D73 2.84882 -0.00012 0.00082 -0.00114 -0.00030 2.84852 D74 -1.80523 -0.00013 0.00300 -0.00134 0.00167 -1.80357 D75 0.22775 -0.00015 0.00224 -0.00029 0.00196 0.22971 D76 2.32673 -0.00016 0.00306 -0.00136 0.00169 2.32842 D77 2.37923 0.00032 0.00311 0.00017 0.00329 2.38252 D78 -1.87097 0.00030 0.00236 0.00122 0.00358 -1.86739 D79 0.22801 0.00028 0.00317 0.00016 0.00331 0.23132 D80 0.22919 -0.00003 0.00318 -0.00176 0.00141 0.23060 D81 2.26217 -0.00005 0.00242 -0.00071 0.00170 2.26387 D82 -1.92204 -0.00007 0.00324 -0.00178 0.00144 -1.92060 D83 -0.63184 0.00014 -0.00364 0.00315 -0.00049 -0.63233 D84 -2.65514 0.00030 -0.00191 0.00127 -0.00062 -2.65577 D85 1.52608 0.00012 -0.00282 0.00123 -0.00158 1.52451 D86 1.48801 0.00002 -0.00376 0.00368 -0.00006 1.48795 D87 -0.53530 0.00017 -0.00203 0.00181 -0.00019 -0.53549 D88 -2.63726 -0.00000 -0.00294 0.00177 -0.00114 -2.63840 D89 -2.78907 -0.00006 -0.00362 0.00215 -0.00148 -2.79055 D90 1.47081 0.00009 -0.00189 0.00028 -0.00161 1.46920 D91 -0.63115 -0.00008 -0.00280 0.00024 -0.00256 -0.63371 D92 3.10972 0.00006 0.00009 0.00213 0.00222 3.11193 D93 0.00908 0.00001 -0.00006 0.00017 0.00011 0.00919 D94 -0.05172 -0.00002 0.00000 0.00140 0.00140 -0.05032 D95 3.13083 -0.00006 -0.00014 -0.00056 -0.00070 3.13013 D96 0.02030 -0.00002 0.00023 -0.00040 -0.00017 0.02014 D97 3.12227 0.00002 0.00038 0.00149 0.00187 3.12414 D98 -3.09989 -0.00002 -0.00081 -0.00046 -0.00127 -3.10116 D99 0.00208 0.00002 -0.00067 0.00143 0.00076 0.00284 Item Value Threshold Converged? Maximum Force 0.001128 0.002500 YES RMS Force 0.000290 0.001667 YES Maximum Displacement 0.042862 0.010000 NO RMS Displacement 0.011027 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.950149 0.000000 3 O 1.623125 1.650428 0.000000 4 O 1.601215 3.131253 2.448941 0.000000 5 O 1.613158 3.416721 2.601486 2.486378 0.000000 6 O 4.089157 1.596286 2.488363 4.480783 4.728720 7 O 3.507887 1.596247 2.580590 2.934962 4.239348 8 O 7.197841 7.223117 7.732328 5.832963 6.917263 9 O 6.224194 6.783769 6.902070 4.666232 6.478191 10 O 4.075580 3.734211 4.256589 2.737898 4.219794 11 O 1.471018 4.158668 2.566723 2.660650 2.612108 12 O 3.500954 1.474959 2.621589 3.737644 3.250274 13 O 7.998779 6.969474 8.002057 6.768344 7.724826 14 N 8.753920 6.739750 8.191092 8.241980 8.120218 15 N 5.924266 4.790384 5.835561 4.891708 5.603762 16 N 8.088115 6.468904 7.779807 7.204359 7.618744 17 C 2.716719 4.234923 3.785524 1.439251 2.935936 18 C 5.434461 4.862224 5.594860 4.124146 5.355111 19 C 3.898962 4.534439 4.545892 2.357933 4.198178 20 C 5.813120 5.922605 6.359633 4.492787 5.534444 21 C 5.232634 5.925033 6.007967 3.776792 5.248963 22 C 7.352571 6.073323 7.219916 6.288739 6.992633 23 C 7.675285 5.844402 7.228223 7.031564 7.107445 24 C 5.365585 3.934628 5.098276 4.666711 4.892475 25 C 6.350719 4.560643 5.892309 5.860158 5.751243 26 H 2.163753 4.034787 3.074854 3.343655 0.972096 27 H 4.189924 2.172679 2.610356 4.547606 5.119133 28 H 3.481669 2.191937 2.990893 2.538723 4.044890 29 H 7.626969 7.268262 7.976416 6.287440 7.338132 30 H 7.019112 7.396210 7.653074 5.482887 7.132655 31 H 9.645244 7.611627 9.086163 9.042466 9.051307 32 H 8.751093 6.597117 8.071633 8.411385 8.093273 33 H 3.147636 5.147000 4.445028 2.079805 3.484874 34 H 2.885297 4.350382 3.993848 2.082563 2.470890 35 H 6.145127 5.403610 6.196495 4.736359 6.267866 36 H 4.172765 4.763477 4.701253 2.575258 4.830136 37 H 5.627593 5.869101 6.259248 4.527001 5.053304 38 H 5.323061 6.479615 6.347446 4.021521 5.189928 39 H 4.306901 3.057930 4.077949 3.735556 3.846979 40 H 6.272935 4.345428 5.684832 6.055030 5.588543 6 7 8 9 10 6 O 0.000000 7 O 2.497483 0.000000 8 O 8.647121 6.364640 0.000000 9 O 8.130703 5.693685 2.611888 0.000000 10 O 5.150105 2.844672 3.593244 3.226472 0.000000 11 O 4.977583 4.700758 8.340697 7.078079 5.363510 12 O 2.589072 2.629365 6.948382 7.024886 3.839388 13 O 8.124829 6.083683 2.694030 4.585980 4.052730 14 N 7.408032 6.682712 6.707025 8.443904 6.199701 15 N 6.043499 4.147958 3.255934 4.449973 2.364325 16 N 7.427865 5.964407 4.595372 6.411350 4.725544 17 C 5.716670 3.888092 4.732936 3.641716 2.412076 18 C 6.212848 3.949669 2.481545 3.021098 1.425887 19 C 5.966440 3.695916 3.617578 2.396684 1.459030 20 C 7.398582 5.172518 1.402930 2.415234 2.345650 21 C 7.394842 5.090923 2.404017 1.408828 2.405706 22 C 7.196765 5.370653 3.335995 5.063252 3.660143 23 C 6.708600 5.638379 5.462156 7.101843 4.874702 24 C 5.157448 3.713247 4.439262 5.447622 2.716704 25 C 5.522691 4.578192 5.440868 6.727576 4.060955 26 H 5.160512 5.046358 7.784561 7.375306 5.188648 27 H 0.972373 2.670184 9.011035 8.224128 5.452276 28 H 3.400591 0.988334 5.391002 4.772098 1.857978 29 H 8.612754 6.376552 0.990264 3.302767 3.785054 30 H 8.753322 6.305141 1.974483 0.979399 3.703374 31 H 8.243773 7.426955 6.982792 8.837565 6.841267 32 H 7.116801 6.740147 7.502422 9.107399 6.617201 33 H 6.554025 4.792404 5.178427 3.726369 3.367975 34 H 5.911495 4.297341 4.664582 4.154129 2.685804 35 H 6.602795 4.235139 2.612706 2.881145 2.086280 36 H 6.024740 3.684871 4.213320 2.381115 2.078235 37 H 7.406795 5.408361 2.083730 3.342542 2.725255 38 H 8.000879 5.835927 2.913605 2.078248 3.251330 39 H 4.432966 3.048763 4.790934 5.369837 2.336967 40 H 5.156476 4.716092 6.402484 7.561756 4.688549 11 12 13 14 15 11 O 0.000000 12 O 4.838516 0.000000 13 O 9.352776 6.545555 0.000000 14 N 10.217307 5.718071 4.574538 0.000000 15 N 7.343773 4.280404 2.286767 4.054749 0.000000 16 N 9.545011 5.718971 2.289591 2.286505 2.386609 17 C 3.639563 4.490125 6.121280 8.151834 4.494136 18 C 6.738927 4.706256 2.658364 5.514286 1.467809 19 C 4.923373 4.818941 4.920591 7.560866 3.609248 20 C 6.992771 5.669007 3.074121 6.376343 2.541069 21 C 6.193862 5.985765 4.410119 7.732336 3.732421 22 C 8.769436 5.507404 1.240722 3.537949 1.428388 23 C 9.146196 4.910253 3.476589 1.357052 2.697998 24 C 6.832871 3.135402 3.528643 3.621632 1.363296 25 C 7.817012 3.522019 4.024548 2.415323 2.363726 26 H 2.696321 3.804931 8.611012 8.738749 6.479813 27 H 4.871006 3.425367 8.602922 8.219538 6.598580 28 H 4.767250 2.835241 5.292324 6.398165 3.378734 29 H 8.857494 6.930432 1.755622 5.993590 2.866918 30 H 7.944525 7.503972 4.077342 8.235053 4.401348 31 H 11.113672 6.661637 4.637636 1.010500 4.596897 32 H 10.190520 5.510084 5.477026 1.008180 4.660804 33 H 3.651561 5.494768 6.898679 9.199004 5.463404 34 H 3.914930 4.249276 6.025418 7.716927 4.305297 35 H 7.391716 5.433322 2.445283 5.841968 2.075520 36 H 5.022138 5.337057 5.416754 8.226020 4.287186 37 H 6.830665 5.387845 3.534931 6.148121 2.668409 38 H 6.136487 6.471384 5.225623 8.414025 4.539865 39 H 5.776414 2.275341 4.380647 4.537086 2.098475 40 H 7.704253 3.118433 5.107013 2.715478 3.344671 16 17 18 19 20 16 N 0.000000 17 C 6.861041 0.000000 18 C 3.689645 3.529646 0.000000 19 C 5.972601 1.517012 2.351615 0.000000 20 C 4.480531 3.436229 1.543061 2.421064 0.000000 21 C 5.887316 2.576574 2.392168 1.537333 1.545365 22 C 1.351722 5.810361 2.453577 4.790311 3.215997 23 C 1.327992 6.870981 4.159492 6.220807 5.052953 24 C 2.771868 4.542759 2.491869 4.056280 3.500105 25 C 2.426451 5.832949 3.730272 5.414930 4.683443 26 H 8.401124 3.801756 6.297462 5.133483 6.419356 27 H 8.090932 5.877595 6.592590 6.116695 7.772439 28 H 5.409617 3.179870 3.008093 2.790631 4.190704 29 H 3.797452 5.333546 2.444680 4.143999 1.933276 30 H 6.095461 4.409229 3.106535 3.142865 2.320979 31 H 2.442443 8.895765 6.011582 8.185633 6.839206 32 H 3.205426 8.458876 6.116033 8.003728 7.037279 33 H 7.828175 1.095230 4.375393 2.152649 4.028329 34 H 6.567176 1.093574 3.596938 2.175545 3.334989 35 H 3.849677 4.229223 1.095210 2.835596 2.171436 36 H 6.587867 2.145718 2.964202 1.094270 3.224225 37 H 4.502551 3.432523 2.160524 2.868613 1.101308 38 H 6.649667 2.628340 3.338916 2.199842 2.202528 39 H 3.851960 3.769493 2.688053 3.573044 3.614377 40 H 3.410174 6.200039 4.608213 6.008853 5.538221 21 22 23 24 25 21 C 0.000000 22 C 4.597138 0.000000 23 C 6.384062 2.321819 0.000000 24 C 4.520542 2.428803 2.376317 0.000000 25 C 5.829188 2.788181 1.430517 1.359287 0.000000 26 H 6.132012 7.845770 7.807260 5.687897 6.427793 27 H 7.602771 7.763605 7.470459 5.848330 6.325526 28 H 4.129114 4.658674 5.232456 3.146128 4.220503 29 H 3.168835 2.577158 4.799456 4.150225 4.994690 30 H 1.905261 4.750615 6.927610 5.545455 6.737798 31 H 8.244249 3.791835 2.031156 4.402823 3.314600 32 H 8.321877 4.370754 2.064612 3.964119 2.628871 33 H 2.854383 6.716799 7.906773 5.605307 6.901864 34 H 2.856764 5.613076 6.482933 4.199685 5.404532 35 H 2.786338 2.583778 4.533013 3.240915 4.342681 36 H 2.157244 5.387253 6.892691 4.794674 6.134728 37 H 2.188987 3.422620 4.879153 3.298735 4.390850 38 H 1.101274 5.404398 7.090535 5.198829 6.476543 39 H 4.317823 3.395029 3.382010 1.081072 2.135150 40 H 6.576224 3.871027 2.216272 2.120134 1.082940 26 27 28 29 30 26 H 0.000000 27 H 5.549134 0.000000 28 H 4.948441 3.632064 0.000000 29 H 8.219999 9.019375 5.445191 0.000000 30 H 8.029350 8.909313 5.358031 2.644786 0.000000 31 H 9.696658 9.018960 7.117995 6.176802 8.537555 32 H 8.635965 7.973735 6.584284 6.845622 8.977485 33 H 4.198927 6.612631 4.138365 5.906707 4.558581 34 H 3.296837 6.228802 3.588324 5.249988 4.760978 35 H 7.228335 6.885481 3.359462 2.403725 2.866681 36 H 5.748058 6.008237 2.898944 4.700092 3.267453 37 H 5.863284 7.877342 4.467605 2.548736 3.288806 38 H 5.977478 8.216655 4.906080 3.818027 2.494201 39 H 4.655546 5.111970 2.512444 4.706406 5.645245 40 H 6.144468 6.044364 4.541736 6.021429 7.650983 31 32 33 34 35 31 H 0.000000 32 H 1.734367 0.000000 33 H 9.923880 9.529022 0.000000 34 H 8.499140 7.997977 1.790434 0.000000 35 H 6.200757 6.507046 4.974226 4.495872 0.000000 36 H 8.808651 8.667487 2.480523 3.070031 3.084556 37 H 6.694476 6.746363 4.065381 2.982649 3.053169 38 H 8.958142 8.981150 2.588209 2.725401 3.850448 39 H 5.384739 4.723812 4.855972 3.416871 3.555062 40 H 3.713377 2.512686 7.276384 5.709602 5.278134 36 37 38 39 40 36 H 0.000000 37 H 3.862216 0.000000 38 H 2.854204 2.421376 0.000000 39 H 4.329510 3.343988 4.907279 0.000000 40 H 6.732155 5.141076 7.152899 2.469134 0.000000 Framework group C1[X(C9H15N3O11P2)] Deg. of freedom 114 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.557580 0.398514 0.601457 2 15 0 2.145688 -1.856063 -0.674012 3 8 0 3.477031 -0.967737 -0.271128 4 8 0 2.378845 1.215289 -0.110828 5 8 0 2.898791 0.079505 2.038992 6 8 0 2.830728 -3.006127 -1.543609 7 8 0 1.377347 -0.987890 -1.771251 8 8 0 -3.182898 2.911074 0.352635 9 8 0 -1.248120 4.007719 -1.017022 10 8 0 -0.309671 0.955014 -0.558297 11 8 0 4.919797 0.952812 0.633298 12 8 0 1.372201 -2.334206 0.487282 13 8 0 -4.351829 0.662496 -0.561307 14 7 0 -4.170677 -3.709512 0.772534 15 7 0 -2.302726 -0.200574 -0.026903 16 7 0 -4.274844 -1.542453 0.050656 17 6 0 1.486300 2.154378 0.516006 18 6 0 -1.727502 1.075986 -0.467329 19 6 0 0.294657 2.275246 -0.414963 20 6 0 -1.948231 2.260605 0.496513 21 6 0 -0.815922 3.221579 0.069249 22 6 0 -3.714832 -0.336651 -0.193433 23 6 0 -3.533714 -2.537078 0.525009 24 6 0 -1.557645 -1.217636 0.491765 25 6 0 -2.135287 -2.409385 0.797910 26 1 0 3.578497 -0.155880 2.692876 27 1 0 3.399431 -2.663583 -2.254066 28 1 0 0.787117 -0.292398 -1.390826 29 1 0 -3.824806 2.228196 0.032861 30 1 0 -2.210094 4.118270 -0.870032 31 1 0 -5.127299 -3.794708 0.458326 32 1 0 -3.649638 -4.552220 0.959051 33 1 0 1.984571 3.124890 0.612749 34 1 0 1.195453 1.787759 1.504391 35 1 0 -2.165126 1.309930 -1.443670 36 1 0 0.635214 2.602542 -1.402043 37 1 0 -1.784755 1.906397 1.526412 38 1 0 -0.481863 3.851571 0.908486 39 1 0 -0.499099 -1.047820 0.630897 40 1 0 -1.533625 -3.217799 1.194431 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2612526 0.1446909 0.1039095 413 basis functions, 808 primitive gaussians, 413 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2956.4249213093 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -2026.58262951 A.U. after 10 cycles Convg = 0.7833D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001349757 RMS 0.000258302 Step number 34 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.15D+00 RLast= 3.95D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00324 0.00536 0.00887 0.01242 0.01451 Eigenvalues --- 0.01651 0.01830 0.02058 0.02560 0.02593 Eigenvalues --- 0.02623 0.02796 0.02874 0.02917 0.03250 Eigenvalues --- 0.03256 0.03513 0.03695 0.04052 0.04306 Eigenvalues --- 0.04522 0.05133 0.05163 0.05408 0.05531 Eigenvalues --- 0.05667 0.05730 0.05767 0.06063 0.06346 Eigenvalues --- 0.06813 0.07150 0.07227 0.07854 0.09165 Eigenvalues --- 0.10984 0.11375 0.11599 0.12835 0.13815 Eigenvalues --- 0.14295 0.14313 0.14744 0.15429 0.15672 Eigenvalues --- 0.15769 0.15993 0.15997 0.16002 0.16031 Eigenvalues --- 0.16188 0.16260 0.16419 0.17012 0.18013 Eigenvalues --- 0.18092 0.19423 0.19597 0.20870 0.21768 Eigenvalues --- 0.21876 0.22100 0.22571 0.23157 0.24744 Eigenvalues --- 0.24996 0.25233 0.25914 0.27275 0.27382 Eigenvalues --- 0.28711 0.29242 0.30446 0.33769 0.34067 Eigenvalues --- 0.34262 0.34278 0.34355 0.34582 0.35543 Eigenvalues --- 0.38556 0.40874 0.42775 0.43711 0.45260 Eigenvalues --- 0.47289 0.49286 0.49352 0.50363 0.51349 Eigenvalues --- 0.51528 0.52954 0.53543 0.55590 0.57442 Eigenvalues --- 0.61081 0.61317 0.62454 0.65942 0.67519 Eigenvalues --- 0.73025 0.75946 0.77141 0.87112 0.88996 Eigenvalues --- 0.92409 0.94238 0.95976 0.98263 0.99761 Eigenvalues --- 0.99955 1.05147 1.34768 1.712481000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.376 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.32909 -0.21378 -0.32416 0.20475 0.01029 DIIS coeff's: -0.02484 0.04260 -0.20002 0.20303 -0.05198 DIIS coeff's: 0.03397 -0.00280 -0.00615 Cosine: 0.584 > 0.500 Length: 2.258 GDIIS step was calculated using 13 of the last 34 vectors. Iteration 1 RMS(Cart)= 0.00951414 RMS(Int)= 0.00009740 Iteration 2 RMS(Cart)= 0.00009418 RMS(Int)= 0.00001571 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001571 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.06726 0.00074 0.00076 0.00069 0.00146 3.06872 R2 3.02586 -0.00022 -0.00066 -0.00032 -0.00098 3.02488 R3 3.04843 0.00001 -0.00046 0.00023 -0.00023 3.04820 R4 2.77982 -0.00001 0.00002 0.00004 0.00006 2.77988 R5 3.11886 0.00095 -0.00005 0.00112 0.00107 3.11993 R6 3.01654 0.00035 -0.00017 0.00054 0.00037 3.01691 R7 3.01647 -0.00057 -0.00044 -0.00023 -0.00067 3.01580 R8 2.78727 -0.00013 0.00001 -0.00009 -0.00008 2.78719 R9 2.71979 0.00014 -0.00058 -0.00047 -0.00106 2.71874 R10 1.83700 -0.00023 -0.00006 -0.00013 -0.00018 1.83681 R11 1.83752 -0.00026 -0.00011 -0.00016 -0.00027 1.83725 R12 1.86768 -0.00057 0.00017 -0.00001 0.00017 1.86785 R13 2.65115 -0.00008 -0.00105 -0.00078 -0.00183 2.64932 R14 1.87133 0.00008 0.00015 0.00007 0.00021 1.87154 R15 2.66230 0.00035 0.00093 -0.00002 0.00091 2.66321 R16 1.85080 -0.00008 -0.00108 -0.00026 -0.00134 1.84946 R17 2.69454 -0.00005 -0.00018 -0.00006 -0.00027 2.69426 R18 2.75717 0.00009 0.00035 0.00053 0.00089 2.75806 R19 2.34462 0.00036 0.00011 0.00024 0.00035 2.34497 R20 2.56446 -0.00022 -0.00005 -0.00019 -0.00024 2.56421 R21 1.90957 -0.00016 -0.00005 -0.00013 -0.00018 1.90939 R22 1.90518 -0.00013 -0.00007 -0.00009 -0.00016 1.90502 R23 2.77376 -0.00050 0.00068 -0.00058 0.00009 2.77385 R24 2.69926 -0.00024 -0.00079 0.00026 -0.00053 2.69874 R25 2.57626 -0.00016 0.00003 -0.00019 -0.00015 2.57610 R26 2.55438 -0.00033 0.00014 -0.00026 -0.00012 2.55426 R27 2.50954 0.00014 -0.00015 0.00011 -0.00004 2.50950 R28 2.86674 0.00006 -0.00006 -0.00014 -0.00020 2.86654 R29 2.06968 0.00002 0.00009 0.00011 0.00020 2.06989 R30 2.06656 -0.00000 0.00007 0.00005 0.00012 2.06667 R31 2.91596 -0.00042 0.00044 -0.00015 0.00025 2.91621 R32 2.06965 -0.00001 0.00016 0.00004 0.00020 2.06984 R33 2.90514 0.00015 -0.00000 -0.00004 0.00000 2.90514 R34 2.06787 -0.00002 -0.00015 0.00008 -0.00007 2.06780 R35 2.92032 0.00004 -0.00102 0.00043 -0.00058 2.91973 R36 2.08117 0.00006 0.00060 0.00013 0.00073 2.08190 R37 2.08111 -0.00002 -0.00023 -0.00008 -0.00031 2.08080 R38 2.70328 -0.00004 0.00003 -0.00005 -0.00002 2.70327 R39 2.56868 0.00007 0.00008 -0.00002 0.00005 2.56873 R40 2.04293 -0.00011 -0.00004 -0.00008 -0.00012 2.04281 R41 2.04646 -0.00015 -0.00003 -0.00014 -0.00017 2.04629 A1 1.72510 0.00122 0.00024 -0.00001 0.00023 1.72533 A2 1.86747 -0.00020 -0.00013 -0.00055 -0.00067 1.86680 A3 1.95495 -0.00036 -0.00032 0.00054 0.00023 1.95517 A4 1.76874 -0.00030 0.00022 0.00033 0.00054 1.76928 A5 2.09338 -0.00021 0.00015 -0.00007 0.00008 2.09346 A6 2.01907 -0.00000 -0.00011 -0.00028 -0.00039 2.01867 A7 1.74628 -0.00022 -0.00010 -0.00015 -0.00024 1.74604 A8 1.83728 0.00025 -0.00031 0.00020 -0.00011 1.83716 A9 1.98812 0.00005 -0.00005 -0.00016 -0.00021 1.98790 A10 1.79666 -0.00017 0.00015 0.00011 0.00026 1.79692 A11 2.00469 0.00002 0.00058 0.00018 0.00077 2.00546 A12 2.05454 0.00003 -0.00028 -0.00016 -0.00044 2.05410 A13 2.24506 0.00132 -0.00005 -0.00074 -0.00080 2.24426 A14 2.20882 -0.00135 0.00075 -0.00149 -0.00075 2.20808 A15 1.94095 -0.00011 0.00016 -0.00092 -0.00076 1.94018 A16 1.97710 -0.00007 0.00038 -0.00060 -0.00021 1.97689 A17 1.98843 0.00007 -0.00068 -0.00035 -0.00103 1.98740 A18 1.85861 0.00006 0.00064 -0.00165 -0.00101 1.85760 A19 1.82202 -0.00009 0.00266 -0.00173 0.00093 1.82295 A20 1.90585 0.00004 0.00013 0.00020 0.00040 1.90625 A21 2.04932 0.00001 0.00023 0.00013 0.00036 2.04968 A22 2.10985 0.00000 0.00020 0.00017 0.00038 2.11022 A23 2.06725 -0.00001 0.00019 0.00007 0.00026 2.06751 A24 2.02116 -0.00064 -0.00052 0.00036 -0.00019 2.02097 A25 2.15173 0.00039 0.00058 -0.00068 -0.00013 2.15160 A26 2.11015 0.00024 0.00001 0.00033 0.00033 2.11048 A27 2.09602 -0.00001 -0.00008 0.00034 0.00026 2.09628 A28 1.84611 0.00076 0.00104 -0.00082 0.00021 1.84632 A29 1.91189 -0.00032 -0.00020 0.00021 0.00001 1.91190 A30 1.91753 -0.00015 0.00021 0.00021 0.00042 1.91794 A31 1.91875 -0.00010 -0.00007 0.00067 0.00060 1.91935 A32 1.95244 -0.00025 -0.00055 -0.00038 -0.00093 1.95151 A33 1.91584 0.00006 -0.00036 0.00009 -0.00027 1.91556 A34 1.91244 0.00017 -0.00020 0.00009 -0.00011 1.91233 A35 1.82061 0.00009 0.00076 -0.00054 0.00021 1.82082 A36 1.93753 0.00004 -0.00045 0.00122 0.00076 1.93829 A37 2.00887 -0.00039 0.00037 -0.00165 -0.00126 2.00760 A38 1.87200 0.00012 -0.00026 0.00035 0.00008 1.87208 A39 1.91313 -0.00004 -0.00022 0.00061 0.00038 1.91352 A40 1.88973 0.00009 -0.00049 0.00050 -0.00003 1.88970 A41 1.86370 -0.00015 -0.00001 -0.00003 0.00004 1.86374 A42 1.88697 0.00003 0.00002 -0.00072 -0.00070 1.88627 A43 2.00779 -0.00003 0.00032 -0.00026 0.00003 2.00782 A44 1.91021 0.00005 0.00042 0.00057 0.00100 1.91121 A45 1.90162 0.00002 -0.00029 -0.00012 -0.00043 1.90120 A46 2.00180 -0.00018 0.00103 -0.00013 0.00092 2.00271 A47 1.90515 0.00018 0.00214 0.00007 0.00222 1.90737 A48 1.95591 0.00001 0.00020 -0.00018 -0.00002 1.95589 A49 1.77203 0.00007 0.00006 0.00114 0.00126 1.77330 A50 1.89229 -0.00005 -0.00142 -0.00096 -0.00233 1.88996 A51 1.92814 -0.00002 -0.00229 0.00019 -0.00208 1.92607 A52 1.89891 0.00005 0.00130 -0.00059 0.00070 1.89961 A53 1.91282 -0.00011 0.00045 -0.00022 0.00021 1.91303 A54 1.94059 -0.00004 -0.00076 0.00009 -0.00066 1.93994 A55 1.80659 0.00000 0.00005 0.00023 0.00036 1.80695 A56 1.95307 0.00001 0.00018 -0.00018 -0.00004 1.95303 A57 1.94689 0.00009 -0.00108 0.00064 -0.00047 1.94643 A58 2.05489 -0.00035 -0.00006 0.00037 0.00031 2.05520 A59 2.16422 0.00038 -0.00022 -0.00004 -0.00027 2.16395 A60 2.06406 -0.00003 0.00029 -0.00033 -0.00004 2.06402 A61 2.03787 -0.00001 -0.00001 0.00010 0.00009 2.03796 A62 2.09574 0.00001 0.00008 -0.00004 0.00004 2.09578 A63 2.14939 -0.00000 -0.00006 -0.00006 -0.00012 2.14927 A64 2.10309 -0.00017 0.00001 -0.00004 -0.00004 2.10306 A65 2.05660 0.00010 -0.00036 0.00028 -0.00009 2.05651 A66 2.12332 0.00006 0.00037 -0.00025 0.00012 2.12344 A67 2.03837 -0.00003 -0.00001 -0.00001 -0.00002 2.03835 A68 2.14878 0.00004 -0.00016 0.00015 -0.00001 2.14877 A69 2.09538 -0.00000 0.00019 -0.00011 0.00009 2.09547 D1 -0.82491 0.00043 0.00088 0.00568 0.00655 -0.81837 D2 1.00441 0.00050 0.00115 0.00589 0.00704 1.01145 D3 -3.04888 0.00009 0.00070 0.00549 0.00620 -3.04268 D4 2.55500 0.00021 0.00054 0.00230 0.00284 2.55784 D5 0.64478 0.00016 0.00055 0.00280 0.00335 0.64813 D6 -1.60198 0.00059 0.00041 0.00294 0.00335 -1.59864 D7 1.66824 -0.00044 -0.00112 0.00367 0.00255 1.67079 D8 -2.81697 0.00072 -0.00082 0.00363 0.00280 -2.81417 D9 -0.52359 0.00020 -0.00053 0.00360 0.00308 -0.52051 D10 3.12126 0.00025 0.00157 -0.00233 -0.00075 3.12051 D11 1.26232 0.00044 0.00152 -0.00244 -0.00092 1.26140 D12 -1.01396 0.00016 0.00219 -0.00228 -0.00009 -1.01404 D13 -0.91431 -0.00021 -0.00023 -0.00353 -0.00376 -0.91807 D14 0.97711 -0.00006 -0.00055 -0.00334 -0.00389 0.97323 D15 -3.05059 -0.00014 -0.00040 -0.00333 -0.00373 -3.05432 D16 -1.45966 -0.00028 -0.00498 -0.00172 -0.00670 -1.46637 D17 3.00168 -0.00005 -0.00484 -0.00166 -0.00650 2.99518 D18 0.77734 0.00004 -0.00556 -0.00188 -0.00743 0.76991 D19 -2.80632 -0.00001 0.00083 -0.00461 -0.00377 -2.81009 D20 1.40968 -0.00016 0.00045 -0.00505 -0.00460 1.40508 D21 -0.69617 0.00006 0.00090 -0.00543 -0.00454 -0.70070 D22 0.51780 -0.00018 -0.00313 0.00262 -0.00049 0.51731 D23 2.49210 -0.00008 -0.00093 0.00400 0.00305 2.49515 D24 -1.64940 0.00003 -0.00221 0.00417 0.00196 -1.64743 D25 2.52145 0.00005 0.04123 -0.00050 0.04075 2.56220 D26 0.55746 0.00007 0.04022 -0.00034 0.03985 0.59731 D27 -1.60308 0.00006 0.04181 -0.00107 0.04075 -1.56233 D28 -2.71386 0.00032 0.00275 0.00042 0.00318 -2.71068 D29 -0.55426 0.00000 0.00355 -0.00182 0.00173 -0.55253 D30 1.50483 0.00003 0.00349 -0.00081 0.00268 1.50751 D31 2.37446 -0.00008 -0.00385 0.00429 0.00044 2.37490 D32 0.20311 -0.00001 -0.00394 0.00433 0.00040 0.20351 D33 -1.84077 0.00003 -0.00361 0.00485 0.00123 -1.83954 D34 0.15088 0.00001 -0.00084 -0.00004 -0.00088 0.15000 D35 -3.01009 -0.00002 -0.00053 -0.00048 -0.00101 -3.01109 D36 2.93141 0.00004 0.00116 0.00107 0.00223 2.93364 D37 -0.22955 0.00001 0.00147 0.00063 0.00211 -0.22745 D38 -2.89050 -0.00030 -0.00314 -0.00347 -0.00662 -2.89712 D39 1.34804 -0.00029 -0.00422 -0.00179 -0.00600 1.34204 D40 -0.78571 -0.00007 -0.00398 -0.00174 -0.00572 -0.79143 D41 0.23313 -0.00021 -0.00318 -0.00281 -0.00600 0.22713 D42 -1.81151 -0.00020 -0.00426 -0.00113 -0.00538 -1.81689 D43 2.33792 0.00001 -0.00402 -0.00108 -0.00510 2.33282 D44 -0.12399 -0.00007 0.00265 0.00166 0.00430 -0.11969 D45 3.01133 0.00008 0.00160 0.00281 0.00441 3.01574 D46 3.03510 -0.00016 0.00268 0.00103 0.00370 3.03880 D47 -0.11276 -0.00001 0.00162 0.00219 0.00381 -0.10895 D48 -3.06361 -0.00004 -0.00095 -0.00118 -0.00214 -3.06575 D49 0.05845 -0.00008 -0.00076 -0.00184 -0.00260 0.05584 D50 0.05913 0.00004 -0.00100 -0.00049 -0.00149 0.05764 D51 -3.10200 0.00000 -0.00080 -0.00115 -0.00196 -3.10395 D52 -3.06502 0.00011 -0.00214 -0.00094 -0.00309 -3.06811 D53 0.08327 -0.00004 -0.00104 -0.00218 -0.00321 0.08006 D54 3.11756 0.00001 0.00021 0.00011 0.00032 3.11788 D55 -0.00401 0.00004 -0.00012 0.00057 0.00044 -0.00356 D56 1.04129 0.00016 0.00175 -0.00078 0.00096 1.04224 D57 3.12400 0.00001 0.00161 -0.00062 0.00101 3.12501 D58 -1.01184 0.00005 0.00178 -0.00052 0.00126 -1.01059 D59 3.10390 0.00016 0.00206 -0.00064 0.00140 3.10530 D60 -1.09657 0.00001 0.00191 -0.00048 0.00145 -1.09512 D61 1.05078 0.00005 0.00209 -0.00039 0.00170 1.05247 D62 -1.04604 0.00000 0.00117 -0.00031 0.00083 -1.04521 D63 1.03667 -0.00014 0.00102 -0.00015 0.00089 1.03756 D64 -3.09917 -0.00010 0.00119 -0.00006 0.00113 -3.09804 D65 2.72373 0.00013 0.00161 -0.00049 0.00112 2.72485 D66 0.67219 -0.00005 -0.00153 -0.00123 -0.00277 0.66943 D67 -1.35890 -0.00004 0.00149 -0.00160 -0.00011 -1.35901 D68 -1.46351 0.00019 0.00210 -0.00168 0.00041 -1.46310 D69 2.76813 0.00001 -0.00105 -0.00242 -0.00347 2.76466 D70 0.73704 0.00002 0.00197 -0.00279 -0.00081 0.73623 D71 0.64797 0.00005 0.00184 -0.00191 -0.00007 0.64790 D72 -1.40357 -0.00013 -0.00131 -0.00265 -0.00396 -1.40753 D73 2.84852 -0.00012 0.00172 -0.00303 -0.00130 2.84722 D74 -1.80357 0.00002 0.00168 -0.00451 -0.00285 -1.80642 D75 0.22971 -0.00009 0.00281 -0.00490 -0.00213 0.22758 D76 2.32842 0.00003 0.00160 -0.00409 -0.00249 2.32593 D77 2.38252 0.00003 0.00210 -0.00496 -0.00287 2.37965 D78 -1.86739 -0.00007 0.00324 -0.00536 -0.00214 -1.86953 D79 0.23132 0.00005 0.00203 -0.00454 -0.00250 0.22882 D80 0.23060 -0.00002 0.00155 -0.00543 -0.00387 0.22673 D81 2.26387 -0.00012 0.00268 -0.00582 -0.00315 2.26073 D82 -1.92060 -0.00001 0.00148 -0.00501 -0.00351 -1.92411 D83 -0.63233 0.00016 -0.00117 0.00234 0.00119 -0.63114 D84 -2.65577 0.00015 -0.00289 0.00300 0.00011 -2.65566 D85 1.52451 0.00009 -0.00258 0.00275 0.00018 1.52469 D86 1.48795 0.00007 0.00110 0.00283 0.00393 1.49188 D87 -0.53549 0.00006 -0.00062 0.00349 0.00285 -0.53263 D88 -2.63840 0.00000 -0.00031 0.00324 0.00292 -2.63547 D89 -2.79055 0.00004 -0.00129 0.00239 0.00109 -2.78946 D90 1.46920 0.00002 -0.00301 0.00305 0.00001 1.46921 D91 -0.63371 -0.00003 -0.00270 0.00280 0.00008 -0.63363 D92 3.11193 0.00003 0.00044 0.00157 0.00201 3.11395 D93 0.00919 0.00002 -0.00043 0.00061 0.00018 0.00937 D94 -0.05032 0.00000 0.00078 0.00111 0.00189 -0.04843 D95 3.13013 -0.00001 -0.00009 0.00014 0.00005 3.13017 D96 0.02014 -0.00004 -0.00017 -0.00108 -0.00125 0.01889 D97 3.12414 -0.00003 0.00066 -0.00014 0.00053 3.12467 D98 -3.10116 0.00000 -0.00036 -0.00040 -0.00076 -3.10192 D99 0.00284 0.00002 0.00047 0.00054 0.00101 0.00385 Item Value Threshold Converged? Maximum Force 0.001350 0.002500 YES RMS Force 0.000258 0.001667 YES Maximum Displacement 0.072861 0.010000 NO RMS Displacement 0.009522 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.950785 0.000000 3 O 1.623895 1.650994 0.000000 4 O 1.600697 3.128432 2.449378 0.000000 5 O 1.613036 3.419515 2.601361 2.486432 0.000000 6 O 4.090082 1.596479 2.488695 4.480163 4.729662 7 O 3.507416 1.595891 2.580651 2.932914 4.243690 8 O 7.199509 7.227959 7.737422 5.833510 6.921871 9 O 6.223179 6.786009 6.905151 4.665999 6.479960 10 O 4.077699 3.736948 4.261686 2.738565 4.222835 11 O 1.471051 4.159481 2.567598 2.660284 2.611708 12 O 3.500977 1.474919 2.621859 3.730843 3.253089 13 O 8.000765 6.978011 8.009627 6.768527 7.726584 14 N 8.758134 6.756858 8.203096 8.243023 8.119621 15 N 5.926942 4.798514 5.842719 4.891864 5.606565 16 N 8.091369 6.482796 7.790292 7.205119 7.618923 17 C 2.715249 4.233832 3.786017 1.438693 2.936283 18 C 5.436801 4.866798 5.600573 4.124739 5.359030 19 C 3.898517 4.534405 4.548174 2.357598 4.199616 20 C 5.815734 5.928208 6.365516 4.493899 5.540052 21 C 5.231958 5.926642 6.010539 3.776383 5.250838 22 C 7.354993 6.083592 7.228293 6.288928 6.993879 23 C 7.679050 5.859310 7.238868 7.032280 7.107828 24 C 5.368353 3.943068 5.104790 4.666027 4.895490 25 C 6.353960 4.572681 5.900547 5.859840 5.752758 26 H 2.163054 4.040070 3.075315 3.342834 0.971998 27 H 4.192029 2.172610 2.611974 4.549094 5.120874 28 H 3.484392 2.190999 2.993474 2.539446 4.052304 29 H 7.628198 7.272781 7.981206 6.287290 7.341722 30 H 7.025347 7.420709 7.671086 5.490686 7.140112 31 H 9.650420 7.630347 9.099947 9.044718 9.050881 32 H 8.756758 6.615806 8.084950 8.413561 8.093491 33 H 3.144287 5.144922 4.443989 2.079408 3.483277 34 H 2.885364 4.351149 3.995236 2.082421 2.472669 35 H 6.147558 5.406034 6.201666 4.737665 6.271726 36 H 4.172184 4.761063 4.702808 2.575355 4.831303 37 H 5.629765 5.875028 6.264507 4.527258 5.058491 38 H 5.321072 6.480081 6.348422 4.020671 5.190125 39 H 4.309288 3.061403 4.081437 3.733728 3.852252 40 H 6.276301 4.357325 5.692467 6.054407 5.590064 6 7 8 9 10 6 O 0.000000 7 O 2.497615 0.000000 8 O 8.654020 6.375032 0.000000 9 O 8.135851 5.699777 2.613877 0.000000 10 O 5.155441 2.854226 3.593109 3.229334 0.000000 11 O 4.979043 4.697947 8.339981 7.073551 5.364624 12 O 2.589842 2.628673 6.946656 7.021082 3.833101 13 O 8.137719 6.101171 2.687714 4.589830 4.052910 14 N 7.431955 6.709601 6.701478 8.447409 6.200819 15 N 6.054421 4.165335 3.254886 4.453927 2.364156 16 N 7.447517 5.989047 4.588832 6.415082 4.726484 17 C 5.717054 3.889563 4.733884 3.641518 2.412345 18 C 6.219935 3.961477 2.481588 3.025310 1.425742 19 C 5.968885 3.699627 3.617900 2.397664 1.459503 20 C 7.405871 5.183456 1.401962 2.415539 2.345835 21 C 7.398567 5.096908 2.404880 1.409308 2.406119 22 C 7.211449 5.390898 3.330778 5.067042 3.660396 23 C 6.728818 5.663293 5.457851 7.105515 4.875518 24 C 5.167472 3.730046 4.439973 5.450839 2.715590 25 C 5.537625 4.598642 5.439971 6.730874 4.060626 26 H 5.163518 5.051377 7.788851 7.375270 5.191751 27 H 0.972229 2.668574 9.018937 8.230532 5.459595 28 H 3.400075 0.988422 5.400290 4.778429 1.867696 29 H 8.619695 6.387548 0.990378 3.306711 3.784138 30 H 8.782967 6.337489 1.989216 0.978692 3.727954 31 H 8.270491 7.456174 6.975704 8.841775 6.843427 32 H 7.142574 6.767753 7.497878 9.111545 6.619104 33 H 6.553339 4.792092 5.179315 3.725344 3.368698 34 H 5.912759 4.301477 4.665255 4.153789 2.684814 35 H 6.608306 4.244184 2.613707 2.889168 2.086763 36 H 6.025541 3.683953 4.212386 2.381236 2.078103 37 H 7.413702 5.419696 2.083176 3.342073 2.723958 38 H 8.002976 5.840608 2.914319 2.078082 3.250804 39 H 4.436244 3.058083 4.794089 5.372415 2.334177 40 H 5.170649 4.734615 6.402412 7.564725 4.687945 11 12 13 14 15 11 O 0.000000 12 O 4.840436 0.000000 13 O 9.353327 6.544383 0.000000 14 N 10.221903 5.725024 4.574502 0.000000 15 N 7.345594 4.278839 2.286884 4.054538 0.000000 16 N 9.547763 5.721757 2.289530 2.286435 2.386288 17 C 3.636860 4.484290 6.119593 8.148653 4.493038 18 C 6.739904 4.702165 2.658007 5.514372 1.467857 19 C 4.921212 4.812371 4.920286 7.560528 3.609091 20 C 6.993161 5.668140 3.068803 6.372067 2.540200 21 C 6.190627 5.981195 4.408304 7.729332 3.732045 22 C 8.770897 5.507324 1.240905 3.537900 1.428109 23 C 9.149971 4.914955 3.476795 1.356923 2.697899 24 C 6.835402 3.135053 3.528953 3.621555 1.363215 25 C 7.820476 3.525672 4.024981 2.415228 2.363656 26 H 2.694367 3.813195 8.613383 8.740418 6.483842 27 H 4.873270 3.425846 8.617542 8.244990 6.610884 28 H 4.767958 2.831386 5.304935 6.416012 3.392316 29 H 8.856743 6.927589 1.748515 5.988058 2.865125 30 H 7.942692 7.521966 4.111500 8.267120 4.433946 31 H 11.119181 6.669030 4.637570 1.010406 4.596983 32 H 10.197086 5.519168 5.477168 1.008095 4.661012 33 H 3.646039 5.488921 6.896855 9.195082 5.462348 34 H 3.914186 4.245356 6.021038 7.709083 4.302106 35 H 7.393006 5.426737 2.447506 5.843701 2.075698 36 H 5.020048 5.328580 5.417204 8.228025 4.287025 37 H 6.830902 5.388059 3.526793 6.138696 2.664702 38 H 6.131947 6.466276 5.221067 8.406081 4.537174 39 H 5.778770 2.271735 4.380819 4.537063 2.098298 40 H 7.708398 3.124200 5.107383 2.715386 3.344553 16 17 18 19 20 16 N 0.000000 17 C 6.858208 0.000000 18 C 3.689549 3.530141 0.000000 19 C 5.972276 1.516906 2.352218 0.000000 20 C 4.475089 3.437499 1.543192 2.421163 0.000000 21 C 5.884400 2.576508 2.393263 1.537333 1.545057 22 C 1.351658 5.808139 2.453238 4.789843 3.211281 23 C 1.327969 6.868292 4.159618 6.220492 5.049578 24 C 2.771647 4.541283 2.491757 4.055495 3.501426 25 C 2.426340 5.830699 3.730277 5.414196 4.683184 26 H 8.402746 3.800492 6.301698 5.133771 6.424684 27 H 8.112434 5.879703 6.601203 6.120957 7.780711 28 H 5.426808 3.184181 3.018182 2.795546 4.201261 29 H 3.790854 5.333685 2.443865 4.144011 1.931816 30 H 6.128770 4.410990 3.138838 3.153581 2.335163 31 H 2.442644 8.893093 6.012122 8.186143 6.833851 32 H 3.205548 8.456705 6.116712 8.004286 7.034205 33 H 7.824864 1.095337 4.376174 2.153071 4.029169 34 H 6.560062 1.093636 3.596340 2.174838 3.336290 35 H 3.852079 4.231176 1.095313 2.838088 2.171909 36 H 6.589602 2.146330 2.963727 1.094233 3.222848 37 H 4.491940 3.432648 2.159182 2.867488 1.101694 38 H 6.642361 2.627931 3.338833 2.199690 2.201796 39 H 3.851669 3.768967 2.687681 3.571849 3.618556 40 H 3.410000 6.197803 4.608176 6.007954 5.538903 21 22 23 24 25 21 C 0.000000 22 C 4.595019 0.000000 23 C 6.381761 2.321916 0.000000 24 C 4.520398 2.428714 2.376316 0.000000 25 C 5.828113 2.788274 1.430506 1.359316 0.000000 26 H 6.132475 7.848102 7.809755 5.693132 6.432037 27 H 7.607898 7.779984 7.492028 5.859187 6.341128 28 H 4.136015 4.673361 5.249490 3.158627 4.234467 29 H 3.169767 2.571558 4.794913 4.149820 4.993000 30 H 1.905836 4.784625 6.960002 5.574895 6.768151 31 H 8.241216 3.791983 2.031179 4.402963 3.314606 32 H 8.319780 4.370936 2.064638 3.964394 2.628894 33 H 2.854234 6.714373 7.903581 5.603836 6.899344 34 H 2.856291 5.607643 6.476241 4.196760 5.399745 35 H 2.790096 2.585675 4.534395 3.239599 4.342232 36 H 2.156901 5.387913 6.894087 4.793434 6.134446 37 H 2.187490 3.413889 4.871132 3.298372 4.387778 38 H 1.101110 5.398961 7.084002 5.196608 6.472413 39 H 4.318996 3.394790 3.382001 1.081010 2.135192 40 H 6.575372 3.871032 2.216184 2.120139 1.082851 26 27 28 29 30 26 H 0.000000 27 H 5.552037 0.000000 28 H 4.956272 3.631312 0.000000 29 H 8.223714 9.027475 5.454024 0.000000 30 H 8.033438 8.939387 5.389684 2.671651 0.000000 31 H 9.698141 9.047805 7.137545 6.169936 8.570786 32 H 8.638818 8.000896 6.602469 6.840816 9.009905 33 H 4.194647 6.613598 4.141452 5.907085 4.551212 34 H 3.297461 6.231629 3.595080 5.249307 4.761523 35 H 7.232393 6.892903 3.365636 2.403708 2.909955 36 H 5.747936 6.011095 2.898365 4.699130 3.278316 37 H 5.868535 7.885078 4.478882 2.546850 3.295570 38 H 5.975741 8.220239 4.912492 3.818359 2.478311 39 H 4.663366 5.115863 2.519402 4.707780 5.671056 40 H 6.149464 6.058767 4.553802 6.020346 7.679785 31 32 33 34 35 31 H 0.000000 32 H 1.734348 0.000000 33 H 9.920401 9.526122 0.000000 34 H 8.491119 7.991165 1.790399 0.000000 35 H 6.203758 6.508921 4.977148 4.496513 0.000000 36 H 8.812174 8.670396 2.482471 3.070034 3.085914 37 H 6.683285 6.738402 4.064953 2.982801 3.052492 38 H 8.949639 8.974182 2.588000 2.724157 3.853475 39 H 5.384910 4.724193 4.855651 3.417202 3.552117 40 H 3.713296 2.512619 7.273828 5.705309 5.277129 36 37 38 39 40 36 H 0.000000 37 H 3.860366 0.000000 38 H 2.854967 2.418701 0.000000 39 H 4.326383 3.348899 4.907782 0.000000 40 H 6.731446 5.139645 7.149211 2.469276 0.000000 Framework group C1[X(C9H15N3O11P2)] Deg. of freedom 114 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.556252 0.400923 0.608679 2 15 0 2.154282 -1.853334 -0.679706 3 8 0 3.483211 -0.965291 -0.266055 4 8 0 2.376439 1.213836 -0.105076 5 8 0 2.895819 0.076456 2.044099 6 8 0 2.845875 -3.002226 -1.546016 7 8 0 1.393924 -0.983609 -1.780751 8 8 0 -3.188039 2.906398 0.343983 9 8 0 -1.246917 4.009172 -1.015535 10 8 0 -0.311438 0.952120 -0.559562 11 8 0 4.916190 0.960602 0.645025 12 8 0 1.372303 -2.332113 0.475571 13 8 0 -4.353890 0.661191 -0.563563 14 7 0 -4.176643 -3.707249 0.782315 15 7 0 -2.304918 -0.203832 -0.031314 16 7 0 -4.279047 -1.541559 0.056308 17 6 0 1.481773 2.150612 0.520911 18 6 0 -1.729446 1.072335 -0.472715 19 6 0 0.292584 2.272645 -0.412868 20 6 0 -1.953927 2.257419 0.489899 21 6 0 -0.819293 3.218282 0.069722 22 6 0 -3.717429 -0.337787 -0.193689 23 6 0 -3.538086 -2.537073 0.528994 24 6 0 -1.559504 -1.221717 0.485041 25 6 0 -2.137998 -2.412220 0.794538 26 1 0 3.575798 -0.154696 2.699064 27 1 0 3.416891 -2.658452 -2.253821 28 1 0 0.796690 -0.292849 -1.402412 29 1 0 -3.828135 2.222235 0.022975 30 1 0 -2.201248 4.152203 -0.852343 31 1 0 -5.135256 -3.790755 0.474080 32 1 0 -3.657142 -4.550569 0.969887 33 1 0 1.979359 3.121176 0.621780 34 1 0 1.187568 1.781762 1.507538 35 1 0 -2.165304 1.304587 -1.450364 36 1 0 0.634624 2.600980 -1.399048 37 1 0 -1.792807 1.901388 1.519953 38 1 0 -0.488244 3.845304 0.912155 39 1 0 -0.500087 -1.053711 0.619182 40 1 0 -1.536345 -3.221216 1.189639 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2612915 0.1443736 0.1038215 413 basis functions, 808 primitive gaussians, 413 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2955.5963583571 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -2026.58262362 A.U. after 10 cycles Convg = 0.7952D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000754378 RMS 0.000150022 Step number 35 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-3.44D-01 RLast= 7.69D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00339 0.00465 0.00963 0.01246 0.01420 Eigenvalues --- 0.01539 0.01707 0.02011 0.02553 0.02581 Eigenvalues --- 0.02624 0.02692 0.02870 0.02892 0.03249 Eigenvalues --- 0.03255 0.03485 0.03688 0.04045 0.04200 Eigenvalues --- 0.04439 0.05106 0.05202 0.05423 0.05538 Eigenvalues --- 0.05673 0.05715 0.05759 0.06088 0.06371 Eigenvalues --- 0.06837 0.07158 0.07254 0.07879 0.09176 Eigenvalues --- 0.11003 0.11334 0.11605 0.12803 0.13820 Eigenvalues --- 0.14247 0.14413 0.14756 0.15337 0.15676 Eigenvalues --- 0.15752 0.15992 0.16000 0.16004 0.16030 Eigenvalues --- 0.16172 0.16332 0.16476 0.17025 0.17923 Eigenvalues --- 0.18060 0.19386 0.20158 0.20927 0.21855 Eigenvalues --- 0.22023 0.22074 0.22566 0.23142 0.24752 Eigenvalues --- 0.25000 0.25345 0.25902 0.27232 0.27410 Eigenvalues --- 0.28733 0.29379 0.30401 0.33794 0.34063 Eigenvalues --- 0.34258 0.34297 0.34370 0.34601 0.35451 Eigenvalues --- 0.38563 0.40854 0.42442 0.43837 0.45116 Eigenvalues --- 0.47471 0.49137 0.49391 0.51051 0.51227 Eigenvalues --- 0.51522 0.52257 0.53427 0.55677 0.57457 Eigenvalues --- 0.61081 0.61311 0.62707 0.65947 0.67627 Eigenvalues --- 0.73408 0.77080 0.77415 0.86209 0.89898 Eigenvalues --- 0.92106 0.93809 0.96131 0.98257 0.99670 Eigenvalues --- 0.99986 1.05723 1.36447 1.630121000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: -0.023 < 0.500 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 1.07454 0.44222 -0.30763 -0.25585 0.17130 DIIS coeff's: -0.09942 0.08986 -0.14072 -0.00321 0.09896 DIIS coeff's: -0.05560 0.01480 0.00231 -0.03543 0.00009 DIIS coeff's: -0.00844 0.01221 Cosine: 0.655 > 0.500 Length: 2.630 GDIIS step was calculated using 17 of the last 35 vectors. Iteration 1 RMS(Cart)= 0.01066796 RMS(Int)= 0.00032292 Iteration 2 RMS(Cart)= 0.00033035 RMS(Int)= 0.00004576 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00004576 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.06872 0.00010 -0.00016 0.00040 0.00024 3.06895 R2 3.02488 0.00003 -0.00035 -0.00011 -0.00046 3.02442 R3 3.04820 0.00012 -0.00017 0.00021 0.00004 3.04824 R4 2.77988 -0.00003 0.00002 0.00003 0.00005 2.77994 R5 3.11993 0.00061 0.00043 0.00080 0.00123 3.12116 R6 3.01691 0.00019 -0.00024 0.00041 0.00017 3.01707 R7 3.01580 -0.00015 -0.00072 0.00002 -0.00070 3.01509 R8 2.78719 -0.00012 0.00013 -0.00010 0.00003 2.78723 R9 2.71874 0.00023 -0.00104 0.00020 -0.00084 2.71790 R10 1.83681 -0.00012 -0.00010 -0.00005 -0.00014 1.83667 R11 1.83725 -0.00011 -0.00015 -0.00004 -0.00019 1.83706 R12 1.86785 -0.00075 0.00084 -0.00073 0.00011 1.86796 R13 2.64932 0.00022 0.00119 -0.00024 0.00095 2.65028 R14 1.87154 0.00003 0.00078 0.00020 0.00098 1.87252 R15 2.66321 0.00000 -0.00075 0.00075 -0.00001 2.66320 R16 1.84946 0.00013 0.00092 0.00023 0.00115 1.85061 R17 2.69426 0.00002 -0.00056 -0.00008 -0.00058 2.69369 R18 2.75806 -0.00015 0.00062 -0.00008 0.00053 2.75859 R19 2.34497 0.00011 0.00033 0.00021 0.00054 2.34551 R20 2.56421 -0.00012 -0.00023 -0.00007 -0.00031 2.56391 R21 1.90939 -0.00009 -0.00007 -0.00007 -0.00013 1.90926 R22 1.90502 -0.00008 -0.00008 -0.00004 -0.00012 1.90491 R23 2.77385 -0.00009 0.00051 -0.00009 0.00042 2.77427 R24 2.69874 0.00001 -0.00097 0.00014 -0.00082 2.69792 R25 2.57610 -0.00009 0.00018 -0.00012 0.00007 2.57618 R26 2.55426 -0.00028 -0.00019 -0.00033 -0.00052 2.55374 R27 2.50950 0.00011 -0.00002 0.00020 0.00016 2.50966 R28 2.86654 0.00002 -0.00039 0.00002 -0.00037 2.86617 R29 2.06989 -0.00003 0.00005 -0.00003 0.00002 2.06991 R30 2.06667 -0.00003 0.00019 -0.00004 0.00016 2.06683 R31 2.91621 -0.00011 0.00086 -0.00010 0.00081 2.91702 R32 2.06984 -0.00005 0.00014 0.00003 0.00018 2.07002 R33 2.90514 -0.00025 -0.00145 0.00051 -0.00101 2.90413 R34 2.06780 0.00004 -0.00004 -0.00001 -0.00005 2.06775 R35 2.91973 -0.00006 -0.00092 0.00048 -0.00045 2.91928 R36 2.08190 0.00002 -0.00037 0.00012 -0.00025 2.08165 R37 2.08080 0.00014 0.00053 -0.00005 0.00049 2.08128 R38 2.70327 -0.00012 -0.00002 -0.00017 -0.00020 2.70307 R39 2.56873 0.00010 -0.00006 0.00014 0.00008 2.56881 R40 2.04281 -0.00005 -0.00014 -0.00004 -0.00019 2.04263 R41 2.04629 -0.00008 -0.00011 -0.00006 -0.00016 2.04613 A1 1.72533 0.00051 -0.00104 0.00020 -0.00085 1.72448 A2 1.86680 -0.00017 0.00009 -0.00028 -0.00019 1.86661 A3 1.95517 -0.00005 0.00072 0.00040 0.00113 1.95630 A4 1.76928 -0.00000 0.00050 0.00016 0.00065 1.76993 A5 2.09346 -0.00018 0.00042 -0.00021 0.00021 2.09367 A6 2.01867 -0.00005 -0.00075 -0.00025 -0.00100 2.01768 A7 1.74604 -0.00018 -0.00026 -0.00009 -0.00034 1.74570 A8 1.83716 0.00021 0.00156 -0.00041 0.00114 1.83830 A9 1.98790 0.00007 -0.00110 0.00069 -0.00043 1.98747 A10 1.79692 -0.00000 -0.00061 0.00067 0.00006 1.79699 A11 2.00546 -0.00005 0.00072 -0.00050 0.00022 2.00569 A12 2.05410 -0.00007 -0.00019 -0.00034 -0.00054 2.05356 A13 2.24426 0.00033 -0.00059 -0.00098 -0.00156 2.24270 A14 2.20808 -0.00049 0.00065 -0.00084 -0.00019 2.20789 A15 1.94018 -0.00005 -0.00061 -0.00052 -0.00112 1.93906 A16 1.97689 -0.00005 0.00029 -0.00056 -0.00027 1.97662 A17 1.98740 -0.00010 -0.00025 -0.00049 -0.00075 1.98666 A18 1.85760 0.00039 -0.00088 0.00101 0.00013 1.85773 A19 1.82295 -0.00017 -0.00469 0.00027 -0.00442 1.81853 A20 1.90625 0.00000 0.00050 -0.00002 0.00024 1.90649 A21 2.04968 0.00001 0.00015 0.00012 0.00026 2.04994 A22 2.11022 -0.00000 -0.00006 0.00015 0.00008 2.11030 A23 2.06751 0.00000 -0.00006 0.00014 0.00006 2.06757 A24 2.02097 -0.00004 0.00031 -0.00044 -0.00024 2.02073 A25 2.15160 0.00001 0.00000 0.00031 0.00020 2.15181 A26 2.11048 0.00002 -0.00006 0.00012 -0.00001 2.11047 A27 2.09628 0.00002 0.00002 0.00007 0.00009 2.09636 A28 1.84632 0.00016 -0.00074 -0.00049 -0.00123 1.84509 A29 1.91190 0.00002 0.00100 0.00050 0.00150 1.91340 A30 1.91794 -0.00011 0.00013 -0.00035 -0.00023 1.91771 A31 1.91935 -0.00009 -0.00031 0.00043 0.00012 1.91947 A32 1.95151 0.00000 0.00011 -0.00021 -0.00011 1.95140 A33 1.91556 0.00002 -0.00015 0.00012 -0.00004 1.91553 A34 1.91233 -0.00002 -0.00044 0.00034 -0.00009 1.91225 A35 1.82082 0.00005 0.00112 -0.00023 0.00081 1.82163 A36 1.93829 -0.00007 -0.00002 -0.00013 -0.00015 1.93815 A37 2.00760 -0.00003 -0.00001 -0.00103 -0.00097 2.00663 A38 1.87208 0.00010 0.00022 0.00033 0.00052 1.87261 A39 1.91352 -0.00005 -0.00085 0.00072 -0.00015 1.91337 A40 1.88970 0.00004 -0.00120 -0.00038 -0.00151 1.88819 A41 1.86374 -0.00007 0.00046 -0.00009 0.00018 1.86392 A42 1.88627 0.00000 0.00023 -0.00035 -0.00007 1.88620 A43 2.00782 -0.00006 0.00014 0.00054 0.00078 2.00859 A44 1.91121 -0.00003 0.00061 -0.00017 0.00040 1.91161 A45 1.90120 0.00011 -0.00024 0.00039 0.00016 1.90136 A46 2.00271 0.00025 -0.00164 0.00124 -0.00035 2.00236 A47 1.90737 -0.00011 -0.00374 -0.00065 -0.00434 1.90303 A48 1.95589 -0.00009 0.00106 -0.00028 0.00083 1.95672 A49 1.77330 -0.00015 0.00123 0.00005 0.00098 1.77427 A50 1.88996 0.00003 0.00145 -0.00066 0.00074 1.89070 A51 1.92607 0.00006 0.00195 0.00034 0.00228 1.92835 A52 1.89961 -0.00039 0.00028 -0.00020 0.00015 1.89975 A53 1.91303 0.00002 -0.00096 -0.00075 -0.00168 1.91135 A54 1.93994 0.00023 -0.00059 0.00054 -0.00012 1.93982 A55 1.80695 0.00020 0.00190 -0.00012 0.00156 1.80850 A56 1.95303 0.00004 -0.00030 0.00007 -0.00016 1.95287 A57 1.94643 -0.00011 -0.00015 0.00038 0.00031 1.94673 A58 2.05520 -0.00016 0.00011 -0.00031 -0.00022 2.05497 A59 2.16395 0.00013 -0.00054 0.00034 -0.00023 2.16372 A60 2.06402 0.00003 0.00047 -0.00002 0.00045 2.06447 A61 2.03796 -0.00004 0.00004 -0.00010 -0.00005 2.03791 A62 2.09578 0.00005 0.00016 0.00011 0.00027 2.09605 A63 2.14927 -0.00001 -0.00019 -0.00002 -0.00023 2.14904 A64 2.10306 -0.00004 0.00006 -0.00011 -0.00003 2.10303 A65 2.05651 0.00004 -0.00003 0.00053 0.00048 2.05699 A66 2.12344 -0.00000 0.00000 -0.00041 -0.00043 2.12301 A67 2.03835 -0.00001 0.00003 0.00004 0.00008 2.03843 A68 2.14877 0.00002 0.00009 0.00011 0.00020 2.14897 A69 2.09547 -0.00001 -0.00010 -0.00015 -0.00025 2.09522 D1 -0.81837 0.00007 0.00941 0.00378 0.01318 -0.80519 D2 1.01145 0.00020 0.00956 0.00396 0.01353 1.02498 D3 -3.04268 -0.00002 0.00917 0.00371 0.01289 -3.02980 D4 2.55784 -0.00006 0.00643 0.00164 0.00807 2.56591 D5 0.64813 -0.00001 0.00650 0.00185 0.00835 0.65648 D6 -1.59864 0.00018 0.00678 0.00220 0.00897 -1.58967 D7 1.67079 -0.00009 0.00699 0.00388 0.01086 1.68165 D8 -2.81417 0.00042 0.00606 0.00407 0.01013 -2.80404 D9 -0.52051 0.00015 0.00649 0.00375 0.01024 -0.51027 D10 3.12051 0.00004 -0.00485 -0.00188 -0.00673 3.11377 D11 1.26140 0.00005 -0.00454 -0.00246 -0.00699 1.25442 D12 -1.01404 -0.00009 -0.00470 -0.00219 -0.00689 -1.02093 D13 -0.91807 -0.00020 -0.00517 -0.00289 -0.00806 -0.92613 D14 0.97323 -0.00002 -0.00377 -0.00317 -0.00694 0.96628 D15 -3.05432 -0.00015 -0.00402 -0.00341 -0.00743 -3.06176 D16 -1.46637 -0.00020 0.00205 -0.00242 -0.00038 -1.46675 D17 2.99518 -0.00008 0.00203 -0.00243 -0.00039 2.99479 D18 0.76991 0.00004 0.00173 -0.00211 -0.00037 0.76954 D19 -2.81009 -0.00015 -0.00985 -0.00288 -0.01274 -2.82283 D20 1.40508 -0.00014 -0.00959 -0.00338 -0.01297 1.39211 D21 -0.70070 -0.00012 -0.01010 -0.00362 -0.01372 -0.71442 D22 0.51731 -0.00002 0.01738 0.00010 0.01748 0.53479 D23 2.49515 -0.00012 0.01521 0.00046 0.01566 2.51081 D24 -1.64743 -0.00018 0.01580 0.00025 0.01606 -1.63137 D25 2.56220 -0.00040 -0.07037 -0.00084 -0.07136 2.49084 D26 0.59731 -0.00044 -0.07235 -0.00020 -0.07241 0.52490 D27 -1.56233 -0.00047 -0.07101 -0.00053 -0.07154 -1.63387 D28 -2.71068 -0.00003 0.00218 -0.00041 0.00182 -2.70886 D29 -0.55253 -0.00004 0.00262 -0.00159 0.00110 -0.55143 D30 1.50751 -0.00010 0.00224 -0.00094 0.00132 1.50883 D31 2.37490 -0.00003 0.00101 0.00230 0.00329 2.37820 D32 0.20351 0.00005 0.00126 0.00193 0.00314 0.20665 D33 -1.83954 -0.00004 0.00120 0.00170 0.00290 -1.83664 D34 0.15000 0.00001 0.00018 -0.00006 0.00011 0.15011 D35 -3.01109 -0.00000 0.00024 -0.00038 -0.00014 -3.01123 D36 2.93364 0.00002 0.00016 0.00121 0.00136 2.93500 D37 -0.22745 0.00001 0.00022 0.00090 0.00112 -0.22633 D38 -2.89712 -0.00003 -0.00544 -0.00095 -0.00644 -2.90355 D39 1.34204 -0.00007 -0.00656 -0.00024 -0.00679 1.33526 D40 -0.79143 -0.00006 -0.00563 -0.00072 -0.00635 -0.79777 D41 0.22713 -0.00002 -0.00796 -0.00120 -0.00919 0.21794 D42 -1.81689 -0.00006 -0.00909 -0.00048 -0.00954 -1.82643 D43 2.33282 -0.00005 -0.00815 -0.00097 -0.00910 2.32372 D44 -0.11969 -0.00005 0.00108 0.00004 0.00109 -0.11860 D45 3.01574 0.00000 0.00073 0.00064 0.00136 3.01710 D46 3.03880 -0.00006 0.00350 0.00027 0.00377 3.04258 D47 -0.10895 -0.00000 0.00316 0.00088 0.00404 -0.10491 D48 -3.06575 0.00000 0.00075 0.00001 0.00075 -3.06500 D49 0.05584 -0.00002 0.00109 0.00044 0.00152 0.05736 D50 0.05764 0.00001 -0.00188 -0.00025 -0.00214 0.05550 D51 -3.10395 -0.00001 -0.00155 0.00018 -0.00137 -3.10533 D52 -3.06811 0.00005 -0.00270 -0.00019 -0.00290 -3.07102 D53 0.08006 -0.00001 -0.00236 -0.00084 -0.00319 0.07686 D54 3.11788 0.00000 0.00048 -0.00013 0.00035 3.11824 D55 -0.00356 0.00001 0.00041 0.00019 0.00060 -0.00296 D56 1.04224 -0.00005 -0.00322 -0.00083 -0.00398 1.03827 D57 3.12501 -0.00015 -0.00341 -0.00088 -0.00435 3.12066 D58 -1.01059 -0.00007 -0.00314 -0.00010 -0.00325 -1.01384 D59 3.10530 0.00001 -0.00261 -0.00030 -0.00284 3.10247 D60 -1.09512 -0.00008 -0.00280 -0.00034 -0.00320 -1.09832 D61 1.05247 -0.00000 -0.00253 0.00043 -0.00211 1.05036 D62 -1.04521 -0.00002 -0.00297 0.00002 -0.00287 -1.04808 D63 1.03756 -0.00012 -0.00315 -0.00002 -0.00324 1.03432 D64 -3.09804 -0.00004 -0.00289 0.00075 -0.00215 -3.10018 D65 2.72485 -0.00019 -0.00993 0.00039 -0.00956 2.71529 D66 0.66943 -0.00009 -0.00535 0.00055 -0.00480 0.66463 D67 -1.35901 -0.00010 -0.00850 0.00040 -0.00812 -1.36713 D68 -1.46310 -0.00019 -0.00972 0.00007 -0.00966 -1.47276 D69 2.76466 -0.00009 -0.00515 0.00023 -0.00490 2.75976 D70 0.73623 -0.00010 -0.00830 0.00008 -0.00822 0.72801 D71 0.64790 -0.00012 -0.01009 0.00032 -0.00976 0.63813 D72 -1.40753 -0.00002 -0.00552 0.00048 -0.00500 -1.41253 D73 2.84722 -0.00003 -0.00867 0.00033 -0.00832 2.83890 D74 -1.80642 -0.00002 -0.00421 -0.00051 -0.00471 -1.81113 D75 0.22758 -0.00007 -0.00427 -0.00152 -0.00578 0.22180 D76 2.32593 -0.00006 -0.00344 -0.00110 -0.00456 2.32137 D77 2.37965 0.00001 -0.00312 -0.00030 -0.00341 2.37625 D78 -1.86953 -0.00004 -0.00317 -0.00131 -0.00448 -1.87401 D79 0.22882 -0.00003 -0.00234 -0.00089 -0.00325 0.22556 D80 0.22673 0.00000 -0.00383 -0.00077 -0.00462 0.22211 D81 2.26073 -0.00004 -0.00389 -0.00178 -0.00569 2.25504 D82 -1.92411 -0.00004 -0.00306 -0.00136 -0.00446 -1.92857 D83 -0.63114 -0.00043 0.00963 -0.00119 0.00842 -0.62272 D84 -2.65566 -0.00009 0.00874 -0.00056 0.00819 -2.64747 D85 1.52469 -0.00019 0.00806 -0.00077 0.00729 1.53198 D86 1.49188 -0.00027 0.00660 -0.00003 0.00656 1.49844 D87 -0.53263 0.00007 0.00571 0.00059 0.00633 -0.52630 D88 -2.63547 -0.00004 0.00502 0.00038 0.00543 -2.63004 D89 -2.78946 -0.00028 0.00943 -0.00063 0.00881 -2.78065 D90 1.46921 0.00006 0.00854 -0.00000 0.00858 1.47779 D91 -0.63363 -0.00005 0.00785 -0.00021 0.00768 -0.62595 D92 3.11395 0.00001 0.00086 0.00077 0.00163 3.11557 D93 0.00937 0.00002 0.00016 0.00059 0.00075 0.01012 D94 -0.04843 -0.00000 0.00093 0.00043 0.00137 -0.04707 D95 3.13017 0.00001 0.00023 0.00026 0.00049 3.13066 D96 0.01889 -0.00001 -0.00012 -0.00038 -0.00050 0.01839 D97 3.12467 -0.00002 0.00056 -0.00020 0.00036 3.12502 D98 -3.10192 0.00001 -0.00046 -0.00084 -0.00131 -3.10323 D99 0.00385 0.00000 0.00022 -0.00067 -0.00045 0.00340 Item Value Threshold Converged? Maximum Force 0.000754 0.002500 YES RMS Force 0.000150 0.001667 YES Maximum Displacement 0.102147 0.010000 NO RMS Displacement 0.010689 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.950377 0.000000 3 O 1.624021 1.651646 0.000000 4 O 1.600455 3.119656 2.448402 0.000000 5 O 1.613059 3.424923 2.601293 2.486925 0.000000 6 O 4.090023 1.596567 2.488916 4.473400 4.733633 7 O 3.504167 1.595519 2.582002 2.922317 4.248544 8 O 7.204182 7.230046 7.743077 5.830723 6.940181 9 O 6.221495 6.786041 6.908233 4.664581 6.485658 10 O 4.078844 3.736170 4.265398 2.732928 4.232657 11 O 1.471080 4.159928 2.568703 2.660258 2.610935 12 O 3.502471 1.474937 2.622070 3.720658 3.261751 13 O 8.002528 6.980574 8.014436 6.762358 7.738126 14 N 8.764473 6.765114 8.210899 8.237283 8.134148 15 N 5.930276 4.800399 5.847418 4.885594 5.620323 16 N 8.095673 6.488960 7.797185 7.198996 7.632239 17 C 2.714513 4.230306 3.786807 1.438248 2.939697 18 C 5.439059 4.866464 5.604446 4.119678 5.371836 19 C 3.898756 4.533112 4.551513 2.355991 4.206712 20 C 5.821882 5.930867 6.372584 4.493651 5.556550 21 C 5.231992 5.925251 6.013242 3.774859 5.257917 22 C 7.357885 6.087022 7.233609 6.282539 7.006500 23 C 7.684551 5.865605 7.245602 7.026208 7.122495 24 C 5.372833 3.943575 5.108342 4.659029 4.911466 25 C 6.359525 4.575944 5.905269 5.853225 5.768765 26 H 2.162262 4.053999 3.079466 3.341304 0.971923 27 H 4.193684 2.172441 2.615309 4.544532 5.125783 28 H 3.480428 2.190211 2.994589 2.526993 4.057265 29 H 7.636180 7.279123 7.990926 6.287868 7.361591 30 H 7.010997 7.382542 7.647911 5.472976 7.137079 31 H 9.657086 7.640092 9.109074 9.039611 9.065284 32 H 8.764598 6.625169 8.093600 8.408789 8.109083 33 H 3.139381 5.139327 4.441480 2.080103 3.481368 34 H 2.888462 4.350738 3.998215 2.081934 2.480242 35 H 6.147560 5.402868 6.203308 4.731923 6.282704 36 H 4.171198 4.759112 4.706007 2.575448 4.836630 37 H 5.646709 5.885846 6.280699 4.536087 5.085135 38 H 5.320112 6.477091 6.349516 4.020062 5.193534 39 H 4.313969 3.057492 4.082742 3.726549 3.869987 40 H 6.282329 4.359485 5.696017 6.047593 5.606487 6 7 8 9 10 6 O 0.000000 7 O 2.497458 0.000000 8 O 8.654106 6.372565 0.000000 9 O 8.135697 5.699291 2.603208 0.000000 10 O 5.154267 2.853243 3.592101 3.232029 0.000000 11 O 4.980571 4.691714 8.339265 7.064010 5.361848 12 O 2.590117 2.627939 6.951342 7.020238 3.830224 13 O 8.139972 6.105124 2.683128 4.592776 4.052628 14 N 7.440923 6.719716 6.707123 8.450868 6.201656 15 N 6.055218 4.167984 3.259563 4.457730 2.364021 16 N 7.453942 5.997479 4.590838 6.418405 4.727075 17 C 5.714078 3.884316 4.735550 3.640317 2.411093 18 C 6.218360 3.960476 2.482091 3.029320 1.425437 19 C 5.967565 3.696917 3.614428 2.397341 1.459781 20 C 7.407367 5.183755 1.402466 2.413911 2.346682 21 C 7.396989 5.094463 2.401380 1.409304 2.406059 22 C 7.214486 5.396047 3.332052 5.070604 3.660430 23 C 6.734898 5.671303 5.464015 7.109242 4.876129 24 C 5.166047 3.730422 4.449223 5.454559 2.714692 25 C 5.539255 4.602373 5.449499 6.734599 4.060362 26 H 5.176917 5.060708 7.807472 7.376024 5.202031 27 H 0.972130 2.665289 9.014913 8.228208 5.456922 28 H 3.399724 0.988480 5.398127 4.778120 1.866610 29 H 8.624419 6.391647 0.990897 3.307285 3.788401 30 H 8.740518 6.292822 1.954053 0.979300 3.689655 31 H 8.281669 7.468304 6.978937 8.845368 6.844882 32 H 7.152681 6.778549 7.504760 9.115510 6.620499 33 H 6.548030 4.784723 5.181894 3.724055 3.367870 34 H 5.912834 4.299400 4.671032 4.151879 2.684421 35 H 6.603266 4.240411 2.610944 2.897437 2.086467 36 H 6.023513 3.680276 4.203745 2.380458 2.078272 37 H 7.423337 5.427295 2.084084 3.340559 2.729626 38 H 8.000259 5.837018 2.914356 2.078196 3.249448 39 H 4.430033 3.052835 4.805111 5.376440 2.332734 40 H 5.170645 4.736631 6.413411 7.568163 4.687185 11 12 13 14 15 11 O 0.000000 12 O 4.844840 0.000000 13 O 9.351461 6.544698 0.000000 14 N 10.229238 5.730804 4.574352 0.000000 15 N 7.346680 4.278784 2.286589 4.054451 0.000000 16 N 9.550746 5.725014 2.289395 2.286335 2.385998 17 C 3.632728 4.479918 6.117187 8.147426 4.492149 18 C 6.738208 4.700626 2.657169 5.514480 1.468081 19 C 4.916020 4.809761 4.918756 7.560806 3.609027 20 C 6.995264 5.670395 3.061092 6.370338 2.539969 21 C 6.185304 5.978538 4.405556 7.727625 3.731699 22 C 8.771346 5.508266 1.241191 3.537564 1.427676 23 C 9.155567 4.919004 3.476964 1.356760 2.697963 24 C 6.839423 3.134592 3.528951 3.621535 1.363253 25 C 7.826836 3.528020 4.025115 2.415185 2.363705 26 H 2.689962 3.834642 8.628523 8.766388 6.502589 27 H 4.876100 3.426079 8.616736 8.251462 6.609198 28 H 4.760363 2.829737 5.309277 6.425169 3.395739 29 H 8.859914 6.934420 1.745001 5.992285 2.872046 30 H 7.928910 7.483644 4.061041 8.218775 4.386826 31 H 11.126372 6.675593 4.637336 1.010336 4.596996 32 H 10.206934 5.526382 5.477071 1.008033 4.661233 33 H 3.636051 5.483556 6.895636 9.194371 5.462450 34 H 3.915705 4.243875 6.018205 7.707929 4.302059 35 H 7.388043 5.422775 2.451265 5.844300 2.076346 36 H 5.012068 5.325474 5.416041 8.229001 4.286567 37 H 6.845611 5.397586 3.510570 6.131894 2.661963 38 H 6.126750 6.461414 5.215896 8.400421 4.534513 39 H 5.783452 2.267529 4.380957 4.536790 2.098546 40 H 7.716701 3.126544 5.107461 2.715640 3.344433 16 17 18 19 20 16 N 0.000000 17 C 6.856217 0.000000 18 C 3.689316 3.530302 0.000000 19 C 5.971822 1.516711 2.352396 0.000000 20 C 4.470636 3.441287 1.543622 2.422040 0.000000 21 C 5.881970 2.576527 2.394362 1.536797 1.544817 22 C 1.351382 5.806146 2.452875 4.789052 3.206616 23 C 1.328056 6.867212 4.159863 6.220750 5.048554 24 C 2.771409 4.541315 2.492126 4.055935 3.505499 25 C 2.426173 5.830499 3.730610 5.414701 4.685964 26 H 8.423694 3.799062 6.316066 5.137404 6.440912 27 H 8.116081 5.877272 6.597102 6.118682 7.780013 28 H 5.434967 3.177591 3.017913 2.791989 4.201464 29 H 3.792747 5.338358 2.449172 4.146429 1.932714 30 H 6.078635 4.404992 3.091931 3.133490 2.306083 31 H 2.442700 8.891830 6.012278 8.186595 6.830384 32 H 3.205534 8.456575 6.117230 8.005463 7.034024 33 H 7.823669 1.095348 4.377411 2.152998 4.034424 34 H 6.557648 1.093720 3.597707 2.174650 3.341419 35 H 3.854071 4.231356 1.095406 2.838856 2.172249 36 H 6.589984 2.146427 2.962504 1.094205 3.221474 37 H 4.479991 3.445098 2.160018 2.874651 1.101564 38 H 6.636254 2.627778 3.338943 2.199295 2.201998 39 H 3.851354 3.770627 2.688570 3.573196 3.626168 40 H 3.409888 6.197916 4.608347 6.008467 5.543109 21 22 23 24 25 21 C 0.000000 22 C 4.593040 0.000000 23 C 6.380602 2.321809 0.000000 24 C 4.521386 2.428363 2.376317 0.000000 25 C 5.828444 2.787997 1.430401 1.359358 0.000000 26 H 6.135662 7.866122 7.834318 5.717059 6.458791 27 H 7.605078 7.780205 7.495512 5.855664 6.340537 28 H 4.133182 4.678881 5.257206 3.159906 4.238571 29 H 3.171643 2.574330 4.800401 4.159441 5.001875 30 H 1.903156 4.734411 6.912133 5.532629 6.724194 31 H 8.239028 3.791754 2.031130 4.402998 3.314556 32 H 8.319007 4.370695 2.064485 3.964609 2.628918 33 H 2.856044 6.713435 7.903181 5.604660 6.899820 34 H 2.855140 5.605489 6.475539 4.199153 5.401378 35 H 2.794021 2.588249 4.534986 3.237875 4.340967 36 H 2.156529 5.387528 6.894677 4.792645 6.134248 37 H 2.188846 3.401951 4.865579 3.304497 4.390574 38 H 1.101367 5.394053 7.079357 5.195634 6.470168 39 H 4.321941 3.394526 3.381759 1.080911 2.134894 40 H 6.576106 3.870678 2.216132 2.119956 1.082765 26 27 28 29 30 26 H 0.000000 27 H 5.564758 0.000000 28 H 4.964250 3.628414 0.000000 29 H 8.244922 9.028550 5.458713 0.000000 30 H 8.029718 8.895535 5.345860 2.632689 0.000000 31 H 9.723375 9.056409 7.148412 6.171712 8.520919 32 H 8.667350 8.008703 6.612110 6.846110 8.962246 33 H 4.184882 6.608764 4.133438 5.912698 4.560334 34 H 3.301417 6.232488 3.591497 5.255782 4.756912 35 H 7.244464 6.884553 3.363508 2.408477 2.855376 36 H 5.748945 6.007772 2.894148 4.698552 3.255317 37 H 5.895871 7.893500 4.485682 2.542022 3.276468 38 H 5.973750 8.217346 4.908190 3.820116 2.503699 39 H 4.688820 5.108373 2.515374 4.718923 5.634959 40 H 6.179131 6.057015 4.556242 6.030114 7.637987 31 32 33 34 35 31 H 0.000000 32 H 1.734268 0.000000 33 H 9.919622 9.526364 0.000000 34 H 8.489322 7.991472 1.790454 0.000000 35 H 6.205238 6.509091 4.978611 4.497956 0.000000 36 H 8.813805 8.672118 2.481950 3.070123 3.084697 37 H 6.673010 6.734822 4.078590 2.996954 3.052241 38 H 8.943146 8.969613 2.591457 2.720579 3.857191 39 H 5.384743 4.724141 4.857910 3.423029 3.549536 40 H 3.713474 2.512908 7.274476 5.708020 5.274884 36 37 38 39 40 36 H 0.000000 37 H 3.865399 0.000000 38 H 2.856263 2.419040 0.000000 39 H 4.325439 3.363238 4.909704 0.000000 40 H 6.730878 5.145993 7.147678 2.468592 0.000000 Framework group C1[X(C9H15N3O11P2)] Deg. of freedom 114 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.558414 0.400158 0.608694 2 15 0 2.155701 -1.852511 -0.680726 3 8 0 3.486670 -0.968256 -0.262937 4 8 0 2.371137 1.205230 -0.101017 5 8 0 2.907622 0.075274 2.048443 6 8 0 2.846250 -3.000524 -1.549193 7 8 0 1.397367 -0.979442 -1.779981 8 8 0 -3.187484 2.912859 0.326845 9 8 0 -1.241933 4.012576 -1.008125 10 8 0 -0.311458 0.950473 -0.556732 11 8 0 4.915607 0.966952 0.637811 12 8 0 1.371730 -2.332466 0.472736 13 8 0 -4.354010 0.664889 -0.559172 14 7 0 -4.183729 -3.703969 0.785736 15 7 0 -2.306070 -0.204720 -0.031712 16 7 0 -4.282918 -1.537495 0.061944 17 6 0 1.481320 2.145805 0.525163 18 6 0 -1.729405 1.070803 -0.474161 19 6 0 0.292664 2.271094 -0.408545 20 6 0 -1.957939 2.257360 0.486371 21 6 0 -0.818703 3.216096 0.074757 22 6 0 -3.718857 -0.335645 -0.190299 23 6 0 -3.542734 -2.535803 0.530176 24 6 0 -1.560917 -1.225577 0.479226 25 6 0 -2.141114 -2.415236 0.788965 26 1 0 3.593807 -0.141828 2.701629 27 1 0 3.413221 -2.655759 -2.259628 28 1 0 0.800774 -0.289102 -1.399719 29 1 0 -3.831912 2.228042 0.014410 30 1 0 -2.208978 4.098282 -0.879646 31 1 0 -5.144045 -3.784400 0.482252 32 1 0 -3.666133 -4.548852 0.971204 33 1 0 1.981825 3.114892 0.625930 34 1 0 1.185878 1.778016 1.511908 35 1 0 -2.162343 1.301566 -1.453562 36 1 0 0.635005 2.600290 -1.394302 37 1 0 -1.808521 1.901573 1.518134 38 1 0 -0.488845 3.839014 0.921029 39 1 0 -0.500642 -1.060797 0.609736 40 1 0 -1.539666 -3.226254 1.179975 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2614472 0.1442138 0.1037483 413 basis functions, 808 primitive gaussians, 413 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2955.5962160037 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -2026.58264783 A.U. after 11 cycles Convg = 0.6315D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000894027 RMS 0.000192146 Step number 36 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.22D+00 RLast= 1.42D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00316 0.00460 0.00978 0.01191 0.01263 Eigenvalues --- 0.01527 0.01711 0.01996 0.02562 0.02578 Eigenvalues --- 0.02623 0.02670 0.02870 0.02893 0.03235 Eigenvalues --- 0.03250 0.03452 0.03684 0.04039 0.04133 Eigenvalues --- 0.04415 0.05097 0.05177 0.05423 0.05527 Eigenvalues --- 0.05685 0.05736 0.05775 0.06076 0.06414 Eigenvalues --- 0.06878 0.07168 0.07251 0.07908 0.09193 Eigenvalues --- 0.10989 0.11362 0.11611 0.12585 0.13835 Eigenvalues --- 0.14362 0.14420 0.14754 0.15343 0.15658 Eigenvalues --- 0.15749 0.15988 0.15999 0.16002 0.16031 Eigenvalues --- 0.16094 0.16261 0.16415 0.17179 0.17741 Eigenvalues --- 0.18057 0.19402 0.19939 0.20924 0.21751 Eigenvalues --- 0.21871 0.22075 0.22565 0.23176 0.24757 Eigenvalues --- 0.24998 0.25327 0.26035 0.27171 0.27656 Eigenvalues --- 0.28565 0.29816 0.30904 0.33800 0.34062 Eigenvalues --- 0.34283 0.34293 0.34368 0.34720 0.35634 Eigenvalues --- 0.38628 0.40904 0.42386 0.43981 0.45454 Eigenvalues --- 0.47569 0.49012 0.49455 0.51039 0.51303 Eigenvalues --- 0.52116 0.52691 0.53448 0.56045 0.57821 Eigenvalues --- 0.61082 0.61314 0.63015 0.65973 0.67664 Eigenvalues --- 0.73565 0.77124 0.78033 0.85104 0.90820 Eigenvalues --- 0.92303 0.93707 0.96130 0.98236 0.99626 Eigenvalues --- 1.00023 1.05491 1.34531 1.633731000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.438 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.67123 0.71033 -0.31832 -0.04620 -0.08031 DIIS coeff's: 0.09537 -0.04947 0.01912 0.04747 -0.13226 DIIS coeff's: 0.08158 -0.01471 0.01504 0.00114 Cosine: 0.940 > 0.500 Length: 1.328 GDIIS step was calculated using 14 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.00634491 RMS(Int)= 0.00009451 Iteration 2 RMS(Cart)= 0.00009266 RMS(Int)= 0.00000597 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000597 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.06895 0.00009 0.00063 0.00008 0.00071 3.06967 R2 3.02442 0.00026 -0.00027 -0.00009 -0.00036 3.02406 R3 3.04824 0.00013 -0.00018 0.00012 -0.00006 3.04818 R4 2.77994 -0.00001 0.00002 0.00002 0.00003 2.77997 R5 3.12116 0.00039 0.00007 0.00054 0.00061 3.12177 R6 3.01707 0.00014 0.00001 0.00021 0.00023 3.01730 R7 3.01509 0.00007 -0.00013 0.00001 -0.00012 3.01497 R8 2.78723 -0.00009 -0.00001 -0.00012 -0.00013 2.78710 R9 2.71790 0.00059 -0.00016 0.00028 0.00012 2.71802 R10 1.83667 -0.00004 -0.00000 -0.00009 -0.00009 1.83658 R11 1.83706 -0.00000 -0.00003 -0.00006 -0.00008 1.83698 R12 1.86796 -0.00080 0.00007 -0.00090 -0.00084 1.86712 R13 2.65028 0.00004 -0.00110 0.00019 -0.00091 2.64937 R14 1.87252 -0.00017 -0.00013 -0.00002 -0.00015 1.87238 R15 2.66320 0.00035 0.00047 0.00022 0.00069 2.66389 R16 1.85061 0.00038 -0.00100 0.00051 -0.00048 1.85013 R17 2.69369 -0.00015 -0.00003 -0.00024 -0.00027 2.69342 R18 2.75859 -0.00022 0.00017 -0.00026 -0.00008 2.75851 R19 2.34551 -0.00002 0.00001 0.00003 0.00004 2.34555 R20 2.56391 -0.00005 0.00003 -0.00012 -0.00010 2.56381 R21 1.90926 -0.00003 -0.00001 -0.00009 -0.00010 1.90916 R22 1.90491 -0.00002 -0.00001 -0.00008 -0.00009 1.90482 R23 2.77427 -0.00005 0.00012 -0.00002 0.00010 2.77437 R24 2.69792 0.00028 -0.00015 0.00022 0.00008 2.69799 R25 2.57618 -0.00009 -0.00004 -0.00016 -0.00020 2.57597 R26 2.55374 -0.00016 0.00015 -0.00028 -0.00013 2.55362 R27 2.50966 0.00011 -0.00008 0.00013 0.00005 2.50971 R28 2.86617 0.00025 0.00002 0.00009 0.00011 2.86628 R29 2.06991 -0.00003 0.00007 -0.00006 0.00001 2.06992 R30 2.06683 -0.00004 -0.00001 -0.00004 -0.00005 2.06678 R31 2.91702 -0.00002 -0.00000 0.00002 0.00001 2.91703 R32 2.07002 -0.00003 0.00006 -0.00000 0.00006 2.07007 R33 2.90413 0.00047 0.00023 0.00054 0.00078 2.90491 R34 2.06775 -0.00003 -0.00004 0.00007 0.00003 2.06777 R35 2.91928 0.00066 -0.00002 0.00044 0.00041 2.91969 R36 2.08165 -0.00011 0.00041 -0.00009 0.00031 2.08197 R37 2.08128 -0.00012 -0.00028 -0.00002 -0.00030 2.08098 R38 2.70307 -0.00009 0.00008 -0.00022 -0.00014 2.70292 R39 2.56881 0.00007 0.00003 0.00010 0.00013 2.56894 R40 2.04263 0.00001 0.00005 -0.00006 -0.00002 2.04261 R41 2.04613 -0.00002 0.00002 -0.00010 -0.00008 2.04605 A1 1.72448 0.00087 0.00103 -0.00026 0.00078 1.72526 A2 1.86661 -0.00019 -0.00032 -0.00022 -0.00054 1.86606 A3 1.95630 -0.00024 -0.00049 0.00027 -0.00022 1.95608 A4 1.76993 -0.00012 -0.00010 0.00079 0.00070 1.77062 A5 2.09367 -0.00024 -0.00008 -0.00022 -0.00030 2.09337 A6 2.01768 0.00002 0.00006 -0.00034 -0.00028 2.01740 A7 1.74570 -0.00017 -0.00024 -0.00010 -0.00034 1.74537 A8 1.83830 0.00024 0.00014 -0.00029 -0.00015 1.83815 A9 1.98747 0.00007 0.00003 0.00062 0.00065 1.98812 A10 1.79699 -0.00012 -0.00032 0.00032 -0.00000 1.79699 A11 2.00569 -0.00008 0.00026 -0.00026 -0.00000 2.00569 A12 2.05356 0.00003 0.00007 -0.00030 -0.00023 2.05333 A13 2.24270 0.00089 0.00083 -0.00068 0.00015 2.24285 A14 2.20789 -0.00063 -0.00017 -0.00026 -0.00043 2.20746 A15 1.93906 -0.00002 0.00014 -0.00035 -0.00021 1.93885 A16 1.97662 -0.00002 0.00013 -0.00016 -0.00003 1.97659 A17 1.98666 -0.00000 -0.00019 -0.00031 -0.00050 1.98616 A18 1.85773 -0.00014 -0.00019 -0.00013 -0.00031 1.85741 A19 1.81853 0.00060 0.00181 0.00107 0.00287 1.82140 A20 1.90649 0.00026 0.00025 -0.00004 0.00021 1.90670 A21 2.04994 -0.00000 0.00000 0.00017 0.00020 2.05014 A22 2.11030 0.00001 0.00011 0.00010 0.00023 2.11054 A23 2.06757 0.00001 0.00004 0.00014 0.00021 2.06778 A24 2.02073 0.00019 -0.00028 0.00042 0.00014 2.02087 A25 2.15181 -0.00017 0.00017 -0.00034 -0.00017 2.15164 A26 2.11047 -0.00002 0.00012 -0.00008 0.00005 2.11052 A27 2.09636 0.00003 -0.00001 0.00012 0.00011 2.09648 A28 1.84509 0.00058 0.00067 0.00005 0.00072 1.84581 A29 1.91340 -0.00020 -0.00041 0.00013 -0.00028 1.91312 A30 1.91771 -0.00021 0.00023 -0.00027 -0.00004 1.91767 A31 1.91947 -0.00017 0.00004 -0.00001 0.00002 1.91950 A32 1.95140 -0.00005 -0.00036 0.00008 -0.00027 1.95113 A33 1.91553 0.00005 -0.00015 0.00002 -0.00013 1.91540 A34 1.91225 -0.00016 -0.00015 -0.00007 -0.00021 1.91203 A35 1.82163 -0.00001 0.00007 0.00005 0.00011 1.82173 A36 1.93815 0.00007 0.00016 -0.00018 -0.00002 1.93812 A37 2.00663 0.00009 0.00001 -0.00053 -0.00051 2.00613 A38 1.87261 0.00001 -0.00019 0.00028 0.00008 1.87269 A39 1.91337 0.00001 0.00013 0.00043 0.00056 1.91393 A40 1.88819 -0.00000 0.00032 -0.00056 -0.00025 1.88794 A41 1.86392 0.00001 0.00008 0.00008 0.00017 1.86409 A42 1.88620 -0.00001 -0.00053 0.00039 -0.00013 1.88607 A43 2.00859 0.00004 -0.00015 0.00018 0.00003 2.00863 A44 1.91161 -0.00002 0.00034 -0.00004 0.00030 1.91191 A45 1.90136 -0.00003 -0.00010 -0.00004 -0.00014 1.90122 A46 2.00236 -0.00016 0.00078 0.00027 0.00107 2.00343 A47 1.90303 0.00023 0.00263 0.00045 0.00310 1.90612 A48 1.95672 -0.00004 -0.00059 -0.00042 -0.00103 1.95569 A49 1.77427 0.00004 0.00032 -0.00018 0.00011 1.77439 A50 1.89070 -0.00002 -0.00137 -0.00010 -0.00145 1.88925 A51 1.92835 -0.00004 -0.00181 0.00001 -0.00180 1.92655 A52 1.89975 0.00015 0.00015 -0.00048 -0.00032 1.89944 A53 1.91135 0.00024 0.00074 0.00066 0.00139 1.91274 A54 1.93982 -0.00023 -0.00010 -0.00004 -0.00015 1.93967 A55 1.80850 -0.00030 -0.00037 -0.00035 -0.00072 1.80778 A56 1.95287 0.00001 -0.00003 0.00018 0.00016 1.95303 A57 1.94673 0.00014 -0.00038 0.00002 -0.00035 1.94639 A58 2.05497 0.00004 0.00010 0.00001 0.00010 2.05508 A59 2.16372 -0.00001 -0.00004 0.00000 -0.00005 2.16368 A60 2.06447 -0.00003 -0.00005 -0.00000 -0.00006 2.06442 A61 2.03791 -0.00003 0.00004 -0.00010 -0.00006 2.03785 A62 2.09605 0.00003 -0.00006 0.00015 0.00010 2.09615 A63 2.14904 0.00000 0.00002 -0.00005 -0.00003 2.14901 A64 2.10303 -0.00000 -0.00005 0.00009 0.00004 2.10307 A65 2.05699 -0.00001 -0.00027 0.00012 -0.00014 2.05684 A66 2.12301 0.00001 0.00032 -0.00020 0.00011 2.12312 A67 2.03843 0.00001 -0.00002 -0.00000 -0.00002 2.03841 A68 2.14897 -0.00000 -0.00011 0.00007 -0.00004 2.14893 A69 2.09522 -0.00001 0.00015 -0.00006 0.00008 2.09530 D1 -0.80519 0.00008 -0.00145 0.00435 0.00289 -0.80230 D2 1.02498 0.00022 -0.00128 0.00506 0.00378 1.02876 D3 -3.02980 -0.00007 -0.00177 0.00464 0.00287 -3.02693 D4 2.56591 0.00003 -0.00187 0.00233 0.00046 2.56637 D5 0.65648 0.00002 -0.00180 0.00245 0.00065 0.65713 D6 -1.58967 0.00028 -0.00173 0.00236 0.00062 -1.58904 D7 1.68165 -0.00028 -0.00238 0.00430 0.00192 1.68357 D8 -2.80404 0.00057 -0.00139 0.00424 0.00286 -2.80119 D9 -0.51027 0.00017 -0.00153 0.00437 0.00284 -0.50742 D10 3.11377 0.00014 0.00260 -0.00162 0.00097 3.11475 D11 1.25442 0.00026 0.00298 -0.00186 0.00113 1.25555 D12 -1.02093 -0.00002 0.00277 -0.00169 0.00108 -1.01985 D13 -0.92613 -0.00018 0.00099 -0.00311 -0.00212 -0.92825 D14 0.96628 -0.00001 0.00098 -0.00336 -0.00238 0.96390 D15 -3.06176 -0.00012 0.00099 -0.00367 -0.00268 -3.06444 D16 -1.46675 -0.00025 -0.00189 -0.00212 -0.00402 -1.47077 D17 2.99479 -0.00010 -0.00158 -0.00203 -0.00360 2.99119 D18 0.76954 0.00008 -0.00169 -0.00175 -0.00344 0.76610 D19 -2.82283 -0.00020 0.00231 -0.00450 -0.00219 -2.82502 D20 1.39211 -0.00022 0.00211 -0.00459 -0.00248 1.38963 D21 -0.71442 -0.00002 0.00241 -0.00452 -0.00211 -0.71654 D22 0.53479 -0.00019 -0.00660 -0.00123 -0.00781 0.52698 D23 2.51081 -0.00009 -0.00402 -0.00100 -0.00504 2.50578 D24 -1.63137 -0.00000 -0.00488 -0.00096 -0.00584 -1.63721 D25 2.49084 0.00030 0.03941 0.00007 0.03948 2.53032 D26 0.52490 0.00045 0.03937 0.00039 0.03978 0.56468 D27 -1.63387 0.00026 0.03943 -0.00006 0.03935 -1.59452 D28 -2.70886 -0.00000 0.00158 0.00013 0.00171 -2.70715 D29 -0.55143 0.00000 0.00155 -0.00050 0.00105 -0.55037 D30 1.50883 0.00004 0.00182 -0.00006 0.00176 1.51059 D31 2.37820 -0.00004 -0.00192 0.00008 -0.00185 2.37635 D32 0.20665 -0.00010 -0.00198 0.00014 -0.00185 0.20480 D33 -1.83664 -0.00007 -0.00164 -0.00005 -0.00170 -1.83835 D34 0.15011 -0.00001 -0.00038 -0.00026 -0.00064 0.14946 D35 -3.01123 -0.00001 -0.00028 -0.00022 -0.00050 -3.01172 D36 2.93500 0.00002 0.00034 0.00105 0.00139 2.93640 D37 -0.22633 0.00002 0.00044 0.00110 0.00154 -0.22479 D38 -2.90355 -0.00002 -0.00119 -0.00063 -0.00183 -2.90539 D39 1.33526 0.00006 -0.00118 -0.00032 -0.00150 1.33376 D40 -0.79777 -0.00002 -0.00121 -0.00073 -0.00194 -0.79971 D41 0.21794 -0.00001 -0.00017 -0.00054 -0.00071 0.21723 D42 -1.82643 0.00006 -0.00016 -0.00022 -0.00038 -1.82681 D43 2.32372 -0.00002 -0.00018 -0.00063 -0.00081 2.32291 D44 -0.11860 -0.00002 0.00171 0.00026 0.00198 -0.11662 D45 3.01710 -0.00000 0.00125 0.00086 0.00212 3.01922 D46 3.04258 -0.00002 0.00072 0.00017 0.00089 3.04347 D47 -0.10491 -0.00001 0.00026 0.00076 0.00102 -0.10389 D48 -3.06500 -0.00001 -0.00118 -0.00044 -0.00161 -3.06661 D49 0.05736 -0.00002 -0.00130 0.00004 -0.00125 0.05611 D50 0.05550 -0.00000 -0.00010 -0.00033 -0.00043 0.05507 D51 -3.10533 -0.00001 -0.00022 0.00014 -0.00007 -3.10540 D52 -3.07102 0.00002 -0.00062 0.00002 -0.00060 -3.07162 D53 0.07686 0.00001 -0.00013 -0.00062 -0.00074 0.07612 D54 3.11824 -0.00001 -0.00006 0.00012 0.00006 3.11829 D55 -0.00296 -0.00001 -0.00017 0.00007 -0.00009 -0.00305 D56 1.03827 -0.00002 0.00176 -0.00178 -0.00002 1.03825 D57 3.12066 0.00002 0.00200 -0.00196 0.00004 3.12070 D58 -1.01384 -0.00000 0.00203 -0.00191 0.00012 -1.01372 D59 3.10247 -0.00002 0.00167 -0.00160 0.00007 3.10253 D60 -1.09832 0.00003 0.00191 -0.00178 0.00013 -1.09819 D61 1.05036 -0.00000 0.00194 -0.00173 0.00020 1.05056 D62 -1.04808 -0.00010 0.00126 -0.00153 -0.00027 -1.04835 D63 1.03432 -0.00006 0.00151 -0.00171 -0.00021 1.03411 D64 -3.10018 -0.00009 0.00153 -0.00166 -0.00013 -3.10032 D65 2.71529 0.00022 0.00339 0.00115 0.00453 2.71982 D66 0.66463 -0.00000 -0.00035 0.00060 0.00025 0.66487 D67 -1.36713 0.00003 0.00208 0.00072 0.00279 -1.36434 D68 -1.47276 0.00006 0.00325 0.00081 0.00406 -1.46870 D69 2.75976 -0.00016 -0.00049 0.00026 -0.00023 2.75953 D70 0.72801 -0.00013 0.00194 0.00037 0.00231 0.73032 D71 0.63813 0.00014 0.00310 0.00113 0.00423 0.64236 D72 -1.41253 -0.00008 -0.00063 0.00057 -0.00006 -1.41259 D73 2.83890 -0.00005 0.00179 0.00069 0.00248 2.84138 D74 -1.81113 -0.00012 0.00090 -0.00019 0.00071 -1.81042 D75 0.22180 0.00007 0.00161 0.00018 0.00179 0.22359 D76 2.32137 0.00006 0.00094 0.00009 0.00102 2.32239 D77 2.37625 -0.00016 0.00053 0.00035 0.00088 2.37712 D78 -1.87401 0.00004 0.00124 0.00072 0.00196 -1.87205 D79 0.22556 0.00003 0.00057 0.00063 0.00119 0.22675 D80 0.22211 -0.00014 0.00027 0.00030 0.00057 0.22268 D81 2.25504 0.00006 0.00098 0.00067 0.00165 2.25669 D82 -1.92857 0.00005 0.00031 0.00057 0.00088 -1.92769 D83 -0.62272 0.00016 -0.00272 -0.00122 -0.00394 -0.62666 D84 -2.64747 0.00004 -0.00304 -0.00078 -0.00382 -2.65128 D85 1.53198 0.00014 -0.00261 -0.00079 -0.00339 1.52859 D86 1.49844 0.00010 -0.00044 -0.00080 -0.00124 1.49720 D87 -0.52630 -0.00002 -0.00075 -0.00036 -0.00112 -0.52742 D88 -2.63004 0.00008 -0.00032 -0.00037 -0.00069 -2.63074 D89 -2.78065 0.00008 -0.00254 -0.00100 -0.00355 -2.78420 D90 1.47779 -0.00004 -0.00286 -0.00056 -0.00343 1.47436 D91 -0.62595 0.00005 -0.00242 -0.00057 -0.00300 -0.62895 D92 3.11557 -0.00000 0.00021 0.00032 0.00052 3.11610 D93 0.01012 0.00001 -0.00033 0.00023 -0.00010 0.01002 D94 -0.04707 -0.00001 0.00032 0.00036 0.00068 -0.04639 D95 3.13066 0.00001 -0.00022 0.00028 0.00006 3.13072 D96 0.01839 0.00000 -0.00017 -0.00022 -0.00039 0.01800 D97 3.12502 -0.00001 0.00035 -0.00014 0.00022 3.12524 D98 -3.10323 0.00001 -0.00005 -0.00071 -0.00075 -3.10399 D99 0.00340 0.00000 0.00048 -0.00063 -0.00015 0.00325 Item Value Threshold Converged? Maximum Force 0.000894 0.002500 YES RMS Force 0.000192 0.001667 YES Maximum Displacement 0.065309 0.010000 NO RMS Displacement 0.006347 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.951113 0.000000 3 O 1.624399 1.651969 0.000000 4 O 1.600263 3.120041 2.449360 0.000000 5 O 1.613028 3.426813 2.601052 2.487461 0.000000 6 O 4.090456 1.596686 2.488907 4.475065 4.733589 7 O 3.505237 1.595455 2.582062 2.924644 4.252818 8 O 7.204194 7.234147 7.745938 5.831767 6.939547 9 O 6.222274 6.790331 6.911752 4.665792 6.487764 10 O 4.080552 3.740844 4.269401 2.733496 4.236109 11 O 1.471098 4.160311 2.568850 2.659877 2.610694 12 O 3.503436 1.474871 2.622842 3.718697 3.264498 13 O 8.002901 6.985658 8.017990 6.762406 7.738554 14 N 8.762661 6.768404 8.211874 8.234848 8.131302 15 N 5.930005 4.804282 5.849649 4.884349 5.621012 16 N 8.094850 6.493460 7.799565 7.197614 7.630830 17 C 2.714104 4.231555 3.787796 1.438314 2.940293 18 C 5.439919 4.871175 5.607968 4.119797 5.373904 19 C 3.899430 4.536572 4.554508 2.356732 4.208734 20 C 5.821428 5.934556 6.374702 4.493206 5.557166 21 C 5.232622 5.929433 6.016359 3.775836 5.259843 22 C 7.357657 6.091662 7.236435 6.281727 7.006327 23 C 7.683025 5.869015 7.246791 7.023951 7.120485 24 C 5.371406 3.945693 5.108696 4.656218 4.911444 25 C 6.357469 4.577692 5.905033 5.850101 5.767184 26 H 2.162058 4.057417 3.079913 3.341179 0.971874 27 H 4.194944 2.172500 2.616067 4.547607 5.126374 28 H 3.483714 2.189494 2.995958 2.531163 4.064306 29 H 7.634852 7.281540 7.992164 6.286851 7.360563 30 H 7.020155 7.409301 7.667085 5.483644 7.145921 31 H 9.655916 7.644481 9.111153 9.037936 9.062632 32 H 8.762967 6.628333 8.094499 8.406474 8.106240 33 H 3.137684 5.139933 4.441520 2.079963 3.480187 34 H 2.888519 4.351878 3.998866 2.081942 2.481363 35 H 6.149550 5.408305 6.208161 4.733304 6.285538 36 H 4.171998 4.762640 4.709510 2.576536 4.838555 37 H 5.641516 5.885408 6.277857 4.531054 5.081199 38 H 5.320378 6.480814 6.351956 4.020994 5.195124 39 H 4.312154 3.057902 4.081812 3.722740 3.870977 40 H 6.279556 4.359558 5.694310 6.043727 5.604322 6 7 8 9 10 6 O 0.000000 7 O 2.497498 0.000000 8 O 8.661116 6.384146 0.000000 9 O 8.142902 5.707991 2.610370 0.000000 10 O 5.161062 2.862945 3.593025 3.232080 0.000000 11 O 4.980556 4.690919 8.338604 7.063181 5.362626 12 O 2.590164 2.627646 6.948694 7.019861 3.829901 13 O 8.148842 6.116763 2.680883 4.594755 4.052797 14 N 7.447475 6.728628 6.701905 8.451937 6.201838 15 N 6.061742 4.177997 3.257654 4.458772 2.363770 16 N 7.462199 6.008479 4.586302 6.419812 4.727249 17 C 5.716366 3.889203 4.735563 3.641087 2.410887 18 C 6.225811 3.971151 2.482545 3.030169 1.425294 19 C 5.973136 3.704744 3.616611 2.397705 1.459739 20 C 7.413174 5.193663 1.401986 2.415561 2.346675 21 C 7.403251 5.103703 2.403816 1.409671 2.406516 22 C 7.222620 5.407251 3.328741 5.072122 3.660513 23 C 6.741430 5.680607 5.459499 7.110350 4.876218 24 C 5.169970 3.737728 4.446830 5.455024 2.714073 25 C 5.542981 4.609224 5.445964 6.735271 4.060075 26 H 5.177925 5.065224 7.805858 7.376769 5.205516 27 H 0.972086 2.664298 9.023996 8.236891 5.464656 28 H 3.398975 0.988038 5.409314 4.786845 1.876948 29 H 8.629821 6.400855 0.990818 3.310634 3.786959 30 H 8.772370 6.327545 1.974809 0.979044 3.712869 31 H 8.290018 7.478617 6.973508 8.846829 6.845436 32 H 7.158805 6.786763 7.499765 9.116755 6.621087 33 H 6.549674 4.788751 5.182676 3.725105 3.367726 34 H 5.914185 4.304691 4.668266 4.152309 2.684056 35 H 6.612425 4.251344 2.613703 2.898744 2.086349 36 H 6.030029 3.687045 4.208091 2.380557 2.078147 37 H 7.424276 5.433511 2.083088 3.341707 2.727187 38 H 8.005410 5.845617 2.915044 2.078284 3.250115 39 H 4.431407 3.057148 4.803534 5.376271 2.331511 40 H 5.171825 4.740966 6.409861 7.568579 4.686811 11 12 13 14 15 11 O 0.000000 12 O 4.846613 0.000000 13 O 9.351239 6.543055 0.000000 14 N 10.227556 5.728525 4.574238 0.000000 15 N 7.345968 4.276882 2.286716 4.054401 0.000000 16 N 9.549717 5.722877 2.289327 2.286270 2.385937 17 C 3.631801 4.478109 6.115878 8.143629 4.490067 18 C 6.738258 4.699640 2.657409 5.514637 1.468132 19 C 4.915512 4.808899 4.919115 7.560007 3.608561 20 C 6.993812 5.669041 3.060404 6.368450 2.539605 21 C 6.184560 5.978287 4.405508 7.726637 3.731758 22 C 8.770698 5.506361 1.241213 3.537489 1.427717 23 C 9.154043 4.916567 3.477009 1.356709 2.697962 24 C 6.837885 3.131955 3.529008 3.621530 1.363147 25 C 7.824888 3.525036 4.025219 2.415141 2.363699 26 H 2.688798 3.840818 8.629240 8.765295 6.504166 27 H 4.876595 3.426131 8.627045 8.258778 6.616536 28 H 4.762094 2.827794 5.317821 6.429793 3.403373 29 H 8.857936 6.930542 1.742028 5.988177 2.869355 30 H 7.932067 7.505237 4.092535 8.248920 4.416877 31 H 11.125307 6.673747 4.637204 1.010284 4.597046 32 H 10.205600 5.524574 5.477126 1.007986 4.661422 33 H 3.633452 5.481541 6.894709 9.190426 5.460614 34 H 3.915773 4.242206 6.014823 7.701674 4.298634 35 H 7.389240 5.421883 2.452305 5.845510 2.076472 36 H 5.011423 5.324670 5.418053 8.230063 4.287011 37 H 6.839602 5.393106 3.510886 6.128766 2.660867 38 H 6.125560 6.461455 5.214990 8.398196 4.534269 39 H 5.781618 2.264783 4.380932 4.536864 2.098354 40 H 7.714258 3.123214 5.107529 2.715581 3.344399 16 17 18 19 20 16 N 0.000000 17 C 6.853308 0.000000 18 C 3.689491 3.529459 0.000000 19 C 5.971442 1.516768 2.352422 0.000000 20 C 4.468933 3.440034 1.543627 2.421843 0.000000 21 C 5.881232 2.576953 2.394644 1.537210 1.545032 22 C 1.351316 5.804004 2.453058 4.788914 3.205503 23 C 1.328082 6.863755 4.160037 6.220008 5.047015 24 C 2.771303 4.538244 2.491967 4.054723 3.505099 25 C 2.426106 5.826903 3.730637 5.413540 4.685061 26 H 8.423377 3.798430 6.318262 5.138464 6.440972 27 H 8.125442 5.880975 6.605653 6.125613 7.787086 28 H 5.441878 3.184940 3.027515 2.801165 4.211761 29 H 3.788731 5.336686 2.447521 4.146154 1.932024 30 H 6.109770 4.409265 3.121472 3.145330 2.323160 31 H 2.442723 8.888416 6.012647 8.186256 6.828351 32 H 3.205612 8.452965 6.117701 8.004938 7.032371 33 H 7.820879 1.095352 4.376845 2.153068 4.033309 34 H 6.552275 1.093692 3.595863 2.174487 3.339058 35 H 3.855393 4.231660 1.095436 2.839771 2.172683 36 H 6.591522 2.146707 2.963224 1.094218 3.221908 37 H 4.477757 3.439601 2.159062 2.871353 1.101729 38 H 6.634367 2.628529 3.339055 2.199652 2.201819 39 H 3.851238 3.767437 2.688127 3.571414 3.626187 40 H 3.409781 6.193992 4.608320 6.007047 5.542273 21 22 23 24 25 21 C 0.000000 22 C 4.592720 0.000000 23 C 6.379881 2.321850 0.000000 24 C 4.521240 2.428343 2.376295 0.000000 25 C 5.828008 2.788043 1.430324 1.359427 0.000000 26 H 6.136347 7.866692 7.833916 5.718734 6.459268 27 H 7.612698 7.789492 7.502780 5.859920 6.344591 28 H 4.143521 4.686756 5.262492 3.164711 4.242195 29 H 3.172006 2.570718 4.796592 4.156755 4.998694 30 H 1.905315 4.766015 6.942396 5.559919 6.752486 31 H 8.238094 3.791724 2.031161 4.403050 3.314542 32 H 8.318308 4.370807 2.064532 3.964824 2.628982 33 H 2.856371 6.711547 7.899704 5.601689 6.896174 34 H 2.855163 5.601272 6.469860 4.195187 5.396348 35 H 2.794728 2.589274 4.536041 3.237596 4.341278 36 H 2.156796 5.388987 6.895569 4.791937 6.134005 37 H 2.187846 3.400850 4.862895 3.302697 4.388216 38 H 1.101207 5.392900 7.077639 5.195410 6.469263 39 H 4.321898 3.394441 3.381766 1.080901 2.135012 40 H 6.575636 3.870682 2.216003 2.120031 1.082724 26 27 28 29 30 26 H 0.000000 27 H 5.565796 0.000000 28 H 4.971366 3.627436 0.000000 29 H 8.243528 9.035623 5.466660 0.000000 30 H 8.035508 8.928148 5.379963 2.658234 0.000000 31 H 9.722238 9.065812 7.153996 6.167469 8.551888 32 H 8.666536 8.015435 6.616062 6.842139 8.992497 33 H 4.181666 6.611936 4.140116 5.911831 4.556731 34 H 3.301675 6.235155 3.599477 5.252206 4.759724 35 H 7.247348 6.895121 3.371786 2.407777 2.891636 36 H 5.749765 6.015851 2.900988 4.699751 3.267994 37 H 5.891644 7.895444 4.493027 2.543023 3.287558 38 H 5.973676 8.223797 4.918623 3.820055 2.490249 39 H 4.691792 5.109785 2.518180 4.716711 5.658765 40 H 6.179556 6.058317 4.557821 6.027008 7.664935 31 32 33 34 35 31 H 0.000000 32 H 1.734291 0.000000 33 H 9.916103 9.522505 0.000000 34 H 8.483076 7.985469 1.790352 0.000000 35 H 6.206947 6.510598 4.979438 4.497027 0.000000 36 H 8.815709 8.673408 2.482366 3.070181 3.086654 37 H 6.669868 6.731496 4.073329 2.990199 3.052175 38 H 8.940707 8.967680 2.591804 2.721390 3.857640 39 H 5.384872 4.724485 4.854782 3.420081 3.548573 40 H 3.713417 2.512894 7.270342 5.703009 5.275023 36 37 38 39 40 36 H 0.000000 37 H 3.862863 0.000000 38 H 2.856184 2.417952 0.000000 39 H 4.323399 3.361602 4.910098 0.000000 40 H 6.730113 5.143464 7.146858 2.468812 0.000000 Framework group C1[X(C9H15N3O11P2)] Deg. of freedom 114 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.556409 0.404431 0.611472 2 15 0 2.160919 -1.851638 -0.681520 3 8 0 3.489454 -0.965241 -0.259269 4 8 0 2.368398 1.206662 -0.099790 5 8 0 2.905511 0.077923 2.050772 6 8 0 2.856930 -3.000401 -1.544840 7 8 0 1.407032 -0.981185 -1.785804 8 8 0 -3.193574 2.906283 0.330639 9 8 0 -1.246363 4.012739 -1.010314 10 8 0 -0.313859 0.950987 -0.560365 11 8 0 4.912211 0.974524 0.641878 12 8 0 1.371588 -2.330567 0.468622 13 8 0 -4.356238 0.660563 -0.559353 14 7 0 -4.179918 -3.706748 0.789410 15 7 0 -2.306486 -0.206885 -0.034832 16 7 0 -4.282106 -1.540989 0.064101 17 6 0 1.476489 2.145952 0.525493 18 6 0 -1.731778 1.069583 -0.477271 19 6 0 0.289101 2.271827 -0.409842 20 6 0 -1.961569 2.255046 0.484321 21 6 0 -0.823746 3.215959 0.073065 22 6 0 -3.719510 -0.339051 -0.190624 23 6 0 -3.540180 -2.538505 0.531337 24 6 0 -1.559457 -1.226898 0.474767 25 6 0 -2.138036 -2.416937 0.786366 26 1 0 3.592085 -0.134993 2.704854 27 1 0 3.425284 -2.656175 -2.254371 28 1 0 0.805808 -0.293456 -1.409272 29 1 0 -3.835060 2.220936 0.013596 30 1 0 -2.207417 4.130144 -0.864989 31 1 0 -5.141068 -3.787895 0.488943 32 1 0 -3.661656 -4.551032 0.975491 33 1 0 1.976328 3.115173 0.628298 34 1 0 1.179466 1.777013 1.511304 35 1 0 -2.165337 1.299972 -1.456519 36 1 0 0.632437 2.602311 -1.394836 37 1 0 -1.808292 1.897753 1.515172 38 1 0 -0.495276 3.838855 0.919686 39 1 0 -0.499088 -1.061019 0.603021 40 1 0 -1.535178 -3.227277 1.176498 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2613145 0.1441301 0.1037094 413 basis functions, 808 primitive gaussians, 413 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2954.9856104186 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -2026.58266873 A.U. after 10 cycles Convg = 0.7706D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000561120 RMS 0.000108832 Step number 37 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.10D+00 RLast= 7.21D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00313 0.00442 0.00936 0.01045 0.01265 Eigenvalues --- 0.01504 0.01722 0.01975 0.02511 0.02583 Eigenvalues --- 0.02618 0.02632 0.02872 0.02886 0.03230 Eigenvalues --- 0.03250 0.03440 0.03681 0.04026 0.04073 Eigenvalues --- 0.04413 0.05094 0.05233 0.05442 0.05513 Eigenvalues --- 0.05719 0.05748 0.05764 0.06070 0.06423 Eigenvalues --- 0.06891 0.07189 0.07248 0.07919 0.09190 Eigenvalues --- 0.10961 0.11480 0.11697 0.12599 0.13841 Eigenvalues --- 0.14431 0.14507 0.14802 0.15430 0.15656 Eigenvalues --- 0.15736 0.15987 0.16000 0.16002 0.16035 Eigenvalues --- 0.16119 0.16262 0.16404 0.17348 0.17773 Eigenvalues --- 0.18073 0.19485 0.19919 0.21004 0.21641 Eigenvalues --- 0.21876 0.22140 0.22564 0.23200 0.24763 Eigenvalues --- 0.24992 0.25342 0.26039 0.27177 0.27758 Eigenvalues --- 0.28360 0.29723 0.30519 0.33796 0.34059 Eigenvalues --- 0.34274 0.34292 0.34372 0.34767 0.35973 Eigenvalues --- 0.38696 0.41045 0.42617 0.43428 0.45902 Eigenvalues --- 0.47266 0.48987 0.49423 0.50778 0.51333 Eigenvalues --- 0.52295 0.53161 0.53654 0.56426 0.58807 Eigenvalues --- 0.61082 0.61333 0.63554 0.65970 0.67519 Eigenvalues --- 0.73450 0.76297 0.77131 0.84888 0.90435 Eigenvalues --- 0.93129 0.94488 0.96140 0.98229 0.99727 Eigenvalues --- 1.00105 1.04589 1.31935 1.730841000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.63096 -0.13157 -0.36718 -0.30149 0.20178 DIIS coeff's: 0.08541 -0.07070 -0.01148 0.02759 -0.05997 DIIS coeff's: 0.11835 -0.09253 0.01070 -0.02419 0.00123 DIIS coeff's: -0.01346 0.00660 -0.00332 -0.00672 Cosine: 0.689 > 0.500 Length: 4.772 GDIIS step was calculated using 19 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.01393887 RMS(Int)= 0.00045293 Iteration 2 RMS(Cart)= 0.00047441 RMS(Int)= 0.00002246 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00002246 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.06967 -0.00036 -0.00038 -0.00015 -0.00053 3.06914 R2 3.02406 0.00026 0.00004 0.00005 0.00009 3.02415 R3 3.04818 0.00015 0.00026 0.00007 0.00033 3.04851 R4 2.77997 -0.00001 0.00005 0.00001 0.00006 2.78003 R5 3.12177 0.00003 0.00150 0.00009 0.00159 3.12336 R6 3.01730 0.00003 0.00026 -0.00001 0.00025 3.01755 R7 3.01497 0.00032 -0.00065 0.00029 -0.00036 3.01461 R8 2.78710 -0.00008 -0.00005 -0.00005 -0.00009 2.78701 R9 2.71802 0.00035 -0.00023 0.00037 0.00015 2.71817 R10 1.83658 0.00000 -0.00017 -0.00000 -0.00017 1.83640 R11 1.83698 0.00005 -0.00018 0.00005 -0.00013 1.83685 R12 1.86712 -0.00056 -0.00038 -0.00041 -0.00080 1.86632 R13 2.64937 0.00007 0.00138 0.00016 0.00153 2.65090 R14 1.87238 -0.00016 0.00064 -0.00016 0.00048 1.87285 R15 2.66389 -0.00013 -0.00045 -0.00015 -0.00060 2.66330 R16 1.85013 0.00015 0.00167 -0.00016 0.00151 1.85164 R17 2.69342 0.00007 -0.00049 0.00004 -0.00042 2.69299 R18 2.75851 -0.00014 0.00039 -0.00033 0.00003 2.75854 R19 2.34555 -0.00010 0.00042 -0.00008 0.00034 2.34589 R20 2.56381 -0.00000 -0.00027 -0.00005 -0.00032 2.56349 R21 1.90916 0.00000 -0.00013 -0.00003 -0.00016 1.90900 R22 1.90482 0.00001 -0.00009 -0.00003 -0.00012 1.90470 R23 2.77437 0.00012 -0.00047 0.00002 -0.00045 2.77392 R24 2.69799 0.00033 -0.00006 0.00018 0.00011 2.69811 R25 2.57597 -0.00006 -0.00011 -0.00017 -0.00027 2.57570 R26 2.55362 -0.00010 -0.00071 -0.00008 -0.00079 2.55283 R27 2.50971 0.00007 0.00030 0.00005 0.00035 2.51006 R28 2.86628 0.00018 -0.00024 0.00025 0.00001 2.86628 R29 2.06992 -0.00003 -0.00003 -0.00003 -0.00006 2.06986 R30 2.06678 -0.00003 0.00007 -0.00001 0.00005 2.06683 R31 2.91703 0.00007 0.00016 -0.00015 0.00004 2.91707 R32 2.07007 -0.00006 0.00007 -0.00011 -0.00004 2.07003 R33 2.90491 -0.00008 -0.00066 -0.00022 -0.00092 2.90399 R34 2.06777 0.00001 0.00006 -0.00006 -0.00001 2.06776 R35 2.91969 0.00005 0.00029 -0.00017 0.00012 2.91981 R36 2.08197 -0.00005 -0.00056 -0.00006 -0.00062 2.08134 R37 2.08098 0.00003 0.00046 0.00001 0.00047 2.08145 R38 2.70292 -0.00010 -0.00026 -0.00008 -0.00034 2.70258 R39 2.56894 0.00005 0.00005 0.00011 0.00016 2.56910 R40 2.04261 0.00000 -0.00017 -0.00002 -0.00019 2.04241 R41 2.04605 0.00001 -0.00020 -0.00000 -0.00020 2.04585 A1 1.72526 0.00005 -0.00060 -0.00011 -0.00071 1.72455 A2 1.86606 -0.00010 -0.00053 0.00007 -0.00046 1.86560 A3 1.95608 0.00008 0.00123 0.00022 0.00146 1.95754 A4 1.77062 0.00009 0.00090 -0.00005 0.00086 1.77148 A5 2.09337 -0.00010 -0.00004 -0.00001 -0.00004 2.09333 A6 2.01740 -0.00001 -0.00101 -0.00013 -0.00114 2.01625 A7 1.74537 0.00000 -0.00010 -0.00015 -0.00025 1.74512 A8 1.83815 0.00002 0.00116 0.00025 0.00141 1.83956 A9 1.98812 -0.00000 -0.00060 0.00012 -0.00048 1.98764 A10 1.79699 0.00007 -0.00037 -0.00027 -0.00064 1.79635 A11 2.00569 -0.00007 0.00027 -0.00024 0.00003 2.00572 A12 2.05333 -0.00002 -0.00026 0.00023 -0.00003 2.05330 A13 2.24285 -0.00024 -0.00082 -0.00105 -0.00187 2.24097 A14 2.20746 0.00003 -0.00105 0.00003 -0.00102 2.20644 A15 1.93885 -0.00003 -0.00138 -0.00026 -0.00164 1.93721 A16 1.97659 -0.00001 -0.00042 0.00007 -0.00035 1.97624 A17 1.98616 -0.00011 -0.00008 0.00017 0.00009 1.98625 A18 1.85741 0.00006 -0.00086 0.00025 -0.00062 1.85680 A19 1.82140 -0.00001 -0.00447 -0.00025 -0.00472 1.81668 A20 1.90670 0.00010 0.00024 -0.00024 -0.00010 1.90660 A21 2.05014 -0.00001 0.00002 0.00009 0.00005 2.05018 A22 2.11054 0.00001 -0.00019 0.00018 -0.00007 2.11046 A23 2.06778 0.00001 -0.00018 0.00020 -0.00006 2.06772 A24 2.02087 0.00039 0.00024 -0.00040 -0.00018 2.02069 A25 2.15164 -0.00028 -0.00022 0.00037 0.00012 2.15176 A26 2.11052 -0.00011 0.00003 0.00003 0.00005 2.11057 A27 2.09648 0.00004 0.00019 -0.00005 0.00014 2.09662 A28 1.84581 -0.00000 -0.00117 -0.00016 -0.00133 1.84447 A29 1.91312 0.00001 0.00110 -0.00010 0.00099 1.91412 A30 1.91767 -0.00006 -0.00031 -0.00023 -0.00054 1.91714 A31 1.91950 -0.00007 -0.00004 0.00016 0.00012 1.91962 A32 1.95113 0.00011 0.00031 0.00016 0.00047 1.95160 A33 1.91540 0.00000 0.00010 0.00015 0.00025 1.91565 A34 1.91203 -0.00010 -0.00006 0.00052 0.00046 1.91249 A35 1.82173 -0.00009 0.00039 0.00010 0.00048 1.82222 A36 1.93812 -0.00002 0.00024 -0.00036 -0.00012 1.93800 A37 2.00613 0.00022 -0.00110 -0.00002 -0.00111 2.00501 A38 1.87269 -0.00002 0.00046 -0.00016 0.00031 1.87299 A39 1.91393 0.00001 0.00008 -0.00010 -0.00002 1.91391 A40 1.88794 0.00017 -0.00102 0.00026 -0.00072 1.88723 A41 1.86409 -0.00004 0.00014 0.00029 0.00034 1.86443 A42 1.88607 -0.00004 0.00013 0.00010 0.00024 1.88631 A43 2.00863 -0.00010 0.00013 -0.00018 -0.00002 2.00861 A44 1.91191 -0.00007 0.00046 -0.00026 0.00017 1.91209 A45 1.90122 0.00008 0.00015 -0.00017 -0.00001 1.90121 A46 2.00343 0.00015 -0.00124 -0.00023 -0.00150 2.00192 A47 1.90612 -0.00016 -0.00355 -0.00014 -0.00371 1.90241 A48 1.95569 -0.00001 -0.00011 0.00024 0.00020 1.95589 A49 1.77439 -0.00004 0.00103 0.00005 0.00094 1.77532 A50 1.88925 0.00001 0.00157 -0.00002 0.00149 1.89074 A51 1.92655 0.00003 0.00279 0.00009 0.00284 1.92939 A52 1.89944 -0.00010 -0.00102 -0.00023 -0.00122 1.89822 A53 1.91274 -0.00001 -0.00078 0.00014 -0.00062 1.91212 A54 1.93967 0.00007 -0.00020 -0.00001 -0.00023 1.93944 A55 1.80778 0.00005 0.00127 -0.00009 0.00110 1.80888 A56 1.95303 -0.00004 -0.00022 0.00011 -0.00010 1.95293 A57 1.94639 0.00002 0.00099 0.00007 0.00108 1.94746 A58 2.05508 0.00012 -0.00024 -0.00002 -0.00025 2.05483 A59 2.16368 -0.00011 0.00016 0.00002 0.00018 2.16385 A60 2.06442 -0.00001 0.00008 -0.00000 0.00008 2.06449 A61 2.03785 -0.00003 -0.00006 -0.00013 -0.00019 2.03766 A62 2.09615 0.00003 0.00021 0.00010 0.00031 2.09646 A63 2.14901 -0.00000 -0.00016 0.00003 -0.00013 2.14888 A64 2.10307 0.00007 -0.00001 -0.00005 -0.00006 2.10301 A65 2.05684 -0.00003 0.00054 -0.00003 0.00051 2.05735 A66 2.12312 -0.00004 -0.00052 0.00009 -0.00043 2.12268 A67 2.03841 0.00002 0.00003 0.00002 0.00005 2.03845 A68 2.14893 0.00001 0.00032 -0.00002 0.00029 2.14922 A69 2.09530 -0.00002 -0.00034 0.00000 -0.00033 2.09497 D1 -0.80230 -0.00012 0.01317 0.00274 0.01591 -0.78638 D2 1.02876 -0.00003 0.01380 0.00267 0.01647 1.04523 D3 -3.02693 -0.00007 0.01297 0.00270 0.01567 -3.01125 D4 2.56637 -0.00010 0.00455 0.00195 0.00649 2.57287 D5 0.65713 -0.00003 0.00505 0.00192 0.00697 0.66410 D6 -1.58904 -0.00002 0.00563 0.00215 0.00778 -1.58127 D7 1.68357 0.00014 0.01313 0.00418 0.01731 1.70088 D8 -2.80119 0.00019 0.01266 0.00407 0.01673 -2.78446 D9 -0.50742 0.00013 0.01265 0.00393 0.01658 -0.49084 D10 3.11475 -0.00008 -0.00712 -0.00065 -0.00777 3.10698 D11 1.25555 -0.00016 -0.00700 -0.00038 -0.00738 1.24817 D12 -1.01985 -0.00016 -0.00717 -0.00097 -0.00814 -1.02799 D13 -0.92825 -0.00012 -0.00739 -0.00291 -0.01030 -0.93855 D14 0.96390 -0.00008 -0.00628 -0.00276 -0.00904 0.95486 D15 -3.06444 -0.00009 -0.00673 -0.00283 -0.00956 -3.07400 D16 -1.47077 -0.00003 0.01011 -0.00233 0.00777 -1.46299 D17 2.99119 -0.00006 0.00997 -0.00215 0.00783 2.99902 D18 0.76610 -0.00003 0.01010 -0.00177 0.00834 0.77444 D19 -2.82502 -0.00025 -0.01376 -0.00265 -0.01641 -2.84143 D20 1.38963 -0.00017 -0.01363 -0.00270 -0.01632 1.37331 D21 -0.71654 -0.00015 -0.01425 -0.00267 -0.01692 -0.73346 D22 0.52698 -0.00001 0.01085 -0.00200 0.00880 0.53578 D23 2.50578 -0.00008 0.00881 -0.00217 0.00668 2.51246 D24 -1.63721 -0.00015 0.00980 -0.00200 0.00781 -1.62940 D25 2.53032 -0.00009 -0.08584 0.00045 -0.08542 2.44490 D26 0.56468 -0.00010 -0.08640 0.00060 -0.08576 0.47892 D27 -1.59452 -0.00016 -0.08696 0.00042 -0.08654 -1.68106 D28 -2.70715 -0.00018 0.00024 -0.00031 -0.00007 -2.70722 D29 -0.55037 -0.00003 -0.00088 0.00001 -0.00086 -0.55124 D30 1.51059 -0.00007 -0.00045 -0.00023 -0.00066 1.50993 D31 2.37635 -0.00001 0.00446 0.00027 0.00473 2.38108 D32 0.20480 0.00003 0.00482 0.00015 0.00496 0.20976 D33 -1.83835 -0.00003 0.00451 0.00015 0.00467 -1.83367 D34 0.14946 -0.00001 0.00119 -0.00040 0.00078 0.15024 D35 -3.01172 -0.00000 0.00098 -0.00056 0.00041 -3.01131 D36 2.93640 0.00001 -0.00063 0.00113 0.00051 2.93691 D37 -0.22479 0.00002 -0.00084 0.00097 0.00014 -0.22465 D38 -2.90539 0.00013 -0.00322 0.00122 -0.00200 -2.90739 D39 1.33376 0.00018 -0.00297 0.00074 -0.00223 1.33152 D40 -0.79971 0.00004 -0.00269 0.00099 -0.00170 -0.80141 D41 0.21723 0.00009 -0.00366 0.00126 -0.00240 0.21483 D42 -1.82681 0.00014 -0.00341 0.00078 -0.00263 -1.82944 D43 2.32291 -0.00000 -0.00313 0.00103 -0.00210 2.32081 D44 -0.11662 0.00001 0.00038 0.00031 0.00069 -0.11593 D45 3.01922 -0.00005 0.00111 -0.00001 0.00109 3.02031 D46 3.04347 0.00005 0.00080 0.00027 0.00107 3.04454 D47 -0.10389 -0.00001 0.00153 -0.00005 0.00148 -0.10241 D48 -3.06661 0.00003 -0.00004 -0.00027 -0.00032 -3.06693 D49 0.05611 0.00002 0.00021 0.00015 0.00036 0.05647 D50 0.05507 -0.00001 -0.00050 -0.00023 -0.00073 0.05433 D51 -3.10540 -0.00002 -0.00024 0.00019 -0.00005 -3.10545 D52 -3.07162 -0.00004 -0.00067 -0.00017 -0.00083 -3.07245 D53 0.07612 0.00002 -0.00144 0.00018 -0.00126 0.07486 D54 3.11829 -0.00001 0.00017 -0.00020 -0.00002 3.11827 D55 -0.00305 -0.00002 0.00039 -0.00003 0.00035 -0.00270 D56 1.03825 -0.00004 -0.00553 -0.00174 -0.00724 1.03101 D57 3.12070 -0.00003 -0.00601 -0.00129 -0.00733 3.11338 D58 -1.01372 -0.00005 -0.00536 -0.00186 -0.00722 -1.02094 D59 3.10253 -0.00007 -0.00492 -0.00186 -0.00675 3.09578 D60 -1.09819 -0.00005 -0.00540 -0.00142 -0.00684 -1.10504 D61 1.05056 -0.00007 -0.00475 -0.00198 -0.00673 1.04384 D62 -1.04835 -0.00004 -0.00460 -0.00145 -0.00602 -1.05437 D63 1.03411 -0.00002 -0.00508 -0.00100 -0.00611 1.02800 D64 -3.10032 -0.00004 -0.00443 -0.00157 -0.00600 -3.10632 D65 2.71982 -0.00017 -0.00778 -0.00036 -0.00814 2.71168 D66 0.66487 -0.00003 -0.00346 -0.00011 -0.00357 0.66131 D67 -1.36434 -0.00005 -0.00755 -0.00023 -0.00779 -1.37213 D68 -1.46870 -0.00023 -0.00822 0.00034 -0.00787 -1.47657 D69 2.75953 -0.00009 -0.00390 0.00059 -0.00329 2.75624 D70 0.73032 -0.00012 -0.00798 0.00048 -0.00752 0.72280 D71 0.64236 -0.00010 -0.00832 0.00005 -0.00826 0.63410 D72 -1.41259 0.00004 -0.00400 0.00030 -0.00368 -1.41627 D73 2.84138 0.00001 -0.00809 0.00019 -0.00791 2.83347 D74 -1.81042 0.00004 -0.00593 -0.00029 -0.00620 -1.81663 D75 0.22359 0.00000 -0.00664 -0.00027 -0.00689 0.21669 D76 2.32239 0.00004 -0.00480 -0.00019 -0.00499 2.31740 D77 2.37712 -0.00009 -0.00482 -0.00072 -0.00553 2.37159 D78 -1.87205 -0.00012 -0.00553 -0.00070 -0.00622 -1.87828 D79 0.22675 -0.00009 -0.00369 -0.00062 -0.00432 0.22243 D80 0.22268 0.00001 -0.00562 -0.00011 -0.00574 0.21694 D81 2.25669 -0.00002 -0.00634 -0.00009 -0.00643 2.25025 D82 -1.92769 0.00001 -0.00450 -0.00001 -0.00453 -1.93222 D83 -0.62666 -0.00019 0.00776 0.00033 0.00806 -0.61860 D84 -2.65128 -0.00010 0.00861 0.00057 0.00917 -2.64211 D85 1.52859 -0.00010 0.00764 0.00046 0.00808 1.53666 D86 1.49720 -0.00011 0.00512 0.00003 0.00514 1.50233 D87 -0.52742 -0.00002 0.00596 0.00027 0.00625 -0.52117 D88 -2.63074 -0.00002 0.00499 0.00016 0.00515 -2.62559 D89 -2.78420 -0.00010 0.00836 0.00007 0.00845 -2.77576 D90 1.47436 -0.00001 0.00920 0.00031 0.00956 1.48392 D91 -0.62895 -0.00001 0.00823 0.00020 0.00846 -0.62049 D92 3.11610 -0.00001 0.00087 -0.00007 0.00080 3.11690 D93 0.01002 0.00001 0.00060 -0.00000 0.00060 0.01061 D94 -0.04639 -0.00001 0.00065 -0.00024 0.00041 -0.04598 D95 3.13072 0.00002 0.00038 -0.00018 0.00020 3.13092 D96 0.01800 0.00001 -0.00056 0.00036 -0.00019 0.01781 D97 3.12524 -0.00001 -0.00028 0.00030 0.00002 3.12526 D98 -3.10399 0.00002 -0.00083 -0.00008 -0.00091 -3.10490 D99 0.00325 0.00000 -0.00056 -0.00014 -0.00070 0.00255 Item Value Threshold Converged? Maximum Force 0.000561 0.002500 YES RMS Force 0.000109 0.001667 YES Maximum Displacement 0.115240 0.010000 NO RMS Displacement 0.013924 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.950286 0.000000 3 O 1.624118 1.652810 0.000000 4 O 1.600309 3.109723 2.448439 0.000000 5 O 1.613205 3.432968 2.600523 2.488504 0.000000 6 O 4.090142 1.596821 2.489399 4.467424 4.737877 7 O 3.501806 1.595265 2.583980 2.913170 4.259599 8 O 7.209654 7.232535 7.750680 5.828832 6.960592 9 O 6.219430 6.792011 6.916169 4.663656 6.492240 10 O 4.083500 3.739865 4.274040 2.726922 4.252842 11 O 1.471129 4.160504 2.569891 2.659910 2.609935 12 O 3.504939 1.474820 2.623113 3.706447 3.274591 13 O 8.008347 6.985307 8.022742 6.756039 7.762419 14 N 8.774322 6.769025 8.217764 8.228536 8.162959 15 N 5.937311 4.802656 5.854394 4.877829 5.647062 16 N 8.103716 6.493699 7.805100 7.190885 7.659697 17 C 2.713519 4.226243 3.788452 1.438392 2.943183 18 C 5.444264 4.869682 5.612386 4.114036 5.394352 19 C 3.900639 4.536055 4.559541 2.355608 4.218053 20 C 5.828046 5.932683 6.380171 4.492187 5.576519 21 C 5.232672 5.926807 6.019359 3.774477 5.266705 22 C 7.364999 6.091230 7.241578 6.275289 7.032908 23 C 7.693652 5.868697 7.252250 7.017446 7.151340 24 C 5.381264 3.942611 5.113252 4.649714 4.941137 25 C 6.368945 4.575629 5.909981 5.843876 5.798849 26 H 2.161044 4.075997 3.086227 3.338932 0.971782 27 H 4.197052 2.172342 2.620631 4.542882 5.132201 28 H 3.474813 2.189067 2.994018 2.511482 4.069400 29 H 7.641899 7.281659 7.998357 6.283982 7.384817 30 H 7.001347 7.363716 7.638589 5.460715 7.140560 31 H 9.666977 7.645805 9.117244 9.031379 9.093898 32 H 8.775752 6.629358 8.100676 8.400679 8.138534 33 H 3.130976 5.132312 4.437999 2.080718 3.474365 34 H 2.892173 4.347509 4.000271 2.081649 2.488875 35 H 6.151187 5.407865 6.212002 4.726446 6.303752 36 H 4.172922 4.766873 4.718072 2.578675 4.846550 37 H 5.659379 5.888174 6.290753 4.539452 5.111007 38 H 5.318235 6.474201 6.351621 4.020301 5.194875 39 H 4.322699 3.052558 4.085862 3.716832 3.900794 40 H 6.292018 4.356299 5.698483 6.037576 5.636446 6 7 8 9 10 6 O 0.000000 7 O 2.496823 0.000000 8 O 8.656899 6.379080 0.000000 9 O 8.145650 5.711807 2.602189 0.000000 10 O 5.158490 2.859743 3.591593 3.234323 0.000000 11 O 4.982197 4.683467 8.338699 7.050507 5.359894 12 O 2.590261 2.627415 6.948437 7.018898 3.829119 13 O 8.144345 6.113275 2.679164 4.597789 4.052406 14 N 7.441125 6.724234 6.704620 8.454513 6.202335 15 N 6.055660 4.172329 3.259824 4.461785 2.363775 16 N 7.456719 6.004406 4.587556 6.422656 4.727398 17 C 5.712341 3.883813 4.738012 3.637705 2.410278 18 C 6.221488 3.966891 2.482041 3.033864 1.425070 19 C 5.972926 3.703963 3.613385 2.396006 1.459755 20 C 7.409575 5.190220 1.402797 2.414839 2.346960 21 C 7.401112 5.102321 2.401349 1.409355 2.406438 22 C 7.217298 5.403009 3.329800 5.075417 3.660616 23 C 6.734482 5.675410 5.462557 7.113168 4.876637 24 C 5.161477 3.729619 4.450710 5.457358 2.714118 25 C 5.534073 4.601953 5.450196 6.737722 4.060432 26 H 5.196112 5.078437 7.826160 7.373054 5.222577 27 H 0.972017 2.659366 9.015783 8.237783 5.459080 28 H 3.398547 0.987615 5.406544 4.788231 1.874236 29 H 8.626544 6.397266 0.991072 3.308328 3.787243 30 H 8.722373 6.276138 1.942108 0.979844 3.665981 31 H 8.284604 7.475041 6.975194 8.849568 6.845850 32 H 7.152375 6.782511 7.502969 9.119583 6.621949 33 H 6.543377 4.781588 5.188052 3.721571 3.367192 34 H 5.910801 4.300654 4.674923 4.147832 2.686452 35 H 6.608890 4.248371 2.609990 2.905931 2.086052 36 H 6.035063 3.691397 4.199246 2.377670 2.078334 37 H 7.424968 5.434179 2.083674 3.340930 2.732540 38 H 8.000097 5.841747 2.917016 2.078042 3.248580 39 H 4.421672 3.047226 4.808060 5.378621 2.331952 40 H 5.160963 4.732520 6.414537 7.570486 4.686855 11 12 13 14 15 11 O 0.000000 12 O 4.851624 0.000000 13 O 9.351740 6.545464 0.000000 14 N 10.240476 5.735043 4.574032 0.000000 15 N 7.350159 4.278175 2.286745 4.054143 0.000000 16 N 9.556657 5.727629 2.289217 2.286150 2.385690 17 C 3.627973 4.470483 6.116526 8.145412 4.491523 18 C 6.737234 4.699339 2.656864 5.514163 1.467893 19 C 4.909916 4.806256 4.917668 7.560119 3.608426 20 C 6.996531 5.665834 3.056950 6.365878 2.538522 21 C 6.178854 5.972291 4.404827 7.724658 3.731182 22 C 8.774639 5.509361 1.241392 3.537036 1.427777 23 C 9.164704 4.921674 3.477180 1.356538 2.697873 24 C 6.847048 3.132918 3.529023 3.621476 1.363002 25 C 7.837410 3.528572 4.025306 2.415052 2.363605 26 H 2.682593 3.868933 8.658745 8.815482 6.537673 27 H 4.880178 3.426235 8.616401 8.246396 6.605632 28 H 4.747380 2.829896 5.321238 6.435688 3.405266 29 H 8.859578 6.932782 1.740605 5.990986 2.872512 30 H 7.913297 7.458877 4.034841 8.191690 4.360320 31 H 11.136825 6.680901 4.636804 1.010199 4.596658 32 H 10.220909 5.532092 5.476946 1.007922 4.661292 33 H 3.621741 5.472325 6.897287 9.193550 5.463460 34 H 3.919215 4.234963 6.019197 7.707845 4.304397 35 H 7.383234 5.423639 2.452838 5.845534 2.076475 36 H 5.002294 5.326575 5.414054 8.229899 4.285658 37 H 6.856845 5.392618 3.501393 6.121960 2.658229 38 H 6.120057 6.449557 5.214060 8.393243 4.532060 39 H 5.792055 2.261947 4.381101 4.536547 2.098456 40 H 7.729851 3.126244 5.107520 2.715879 3.344073 16 17 18 19 20 16 N 0.000000 17 C 6.854511 0.000000 18 C 3.688915 3.530545 0.000000 19 C 5.970862 1.516772 2.352170 0.000000 20 C 4.465757 3.444269 1.543649 2.422560 0.000000 21 C 5.879615 2.576531 2.395625 1.536724 1.545097 22 C 1.350898 5.805298 2.452770 4.788342 3.202885 23 C 1.328269 6.865534 4.159722 6.220131 5.044971 24 C 2.771160 4.540310 2.491709 4.055262 3.505108 25 C 2.426025 5.829141 3.730409 5.414181 4.684407 26 H 8.464522 3.793906 6.340655 5.142223 6.459265 27 H 8.113586 5.878475 6.597124 6.124499 7.781418 28 H 5.447204 3.173566 3.027296 2.796176 4.209786 29 H 3.790439 5.340011 2.448424 4.144887 1.932487 30 H 6.051296 4.399776 3.065130 3.119330 2.292269 31 H 2.442516 8.889911 6.012007 8.186055 6.825135 32 H 3.205499 8.455187 6.117445 8.005643 7.030386 33 H 7.823668 1.095323 4.379242 2.153139 4.040871 34 H 6.557732 1.093720 3.600439 2.174846 3.345114 35 H 3.855669 4.231498 1.095412 2.839086 2.172671 36 H 6.589780 2.146834 2.961006 1.094214 3.220093 37 H 4.469096 3.453741 2.159951 2.879111 1.101400 38 H 6.630752 2.627475 3.339357 2.199338 2.202837 39 H 3.851015 3.770198 2.688448 3.573007 3.627831 40 H 3.409766 6.196139 4.607857 6.007700 5.541908 21 22 23 24 25 21 C 0.000000 22 C 4.591948 0.000000 23 C 6.378356 2.321742 0.000000 24 C 4.520305 2.428302 2.376244 0.000000 25 C 5.826732 2.787936 1.430144 1.359511 0.000000 26 H 6.136728 7.901736 7.880510 5.760221 6.507463 27 H 7.610059 7.778237 7.490074 5.847585 6.331373 28 H 4.139913 4.690736 5.267431 3.165344 4.244909 29 H 3.171853 2.572603 4.799979 4.161114 5.003192 30 H 1.902280 4.707369 6.885416 5.507742 6.698781 31 H 8.236056 3.791098 2.030968 4.402844 3.314316 32 H 8.316605 4.370418 2.064283 3.964908 2.628940 33 H 2.859185 6.714550 7.902861 5.604803 6.899530 34 H 2.852655 5.606686 6.476134 4.202080 5.403323 35 H 2.797778 2.589820 4.536139 3.236947 4.340867 36 H 2.156360 5.386704 6.895159 4.792131 6.134527 37 H 2.189726 3.393136 4.857089 3.303567 4.386708 38 H 1.101454 5.390832 7.073478 5.192046 6.465153 39 H 4.321679 3.394522 3.381460 1.080799 2.134748 40 H 6.574024 3.870475 2.215923 2.119819 1.082619 26 27 28 29 30 26 H 0.000000 27 H 5.583246 0.000000 28 H 4.980628 3.621843 0.000000 29 H 8.269402 9.027351 5.467205 0.000000 30 H 8.027536 8.876596 5.328447 2.612914 0.000000 31 H 9.771301 9.053593 7.160686 6.169178 8.493458 32 H 8.719707 8.003298 6.622161 6.845343 8.935484 33 H 4.163766 6.607467 4.126781 5.917640 4.565139 34 H 3.303685 6.233800 3.591594 5.259887 4.752668 35 H 7.266753 6.885682 3.373432 2.405874 2.823872 36 H 5.750786 6.019414 2.899485 4.693436 3.236700 37 H 5.922036 7.895777 4.495225 2.540358 3.268903 38 H 5.964592 8.220000 4.911634 3.822352 2.520888 39 H 4.732627 5.097968 2.515473 4.721541 5.612778 40 H 6.232022 6.044221 4.559280 6.031788 7.613200 31 32 33 34 35 31 H 0.000000 32 H 1.734133 0.000000 33 H 9.918993 9.525817 0.000000 34 H 8.488920 7.992076 1.790508 0.000000 35 H 6.206986 6.510629 4.979969 4.500435 0.000000 36 H 8.814963 8.674250 2.480116 3.070604 3.083033 37 H 6.661382 6.726314 4.091445 3.006593 3.051849 38 H 8.935926 8.962708 2.597128 2.714568 3.860715 39 H 5.384457 4.724292 4.858157 3.427646 3.548108 40 H 3.713562 2.513296 7.273404 5.709860 5.274175 36 37 38 39 40 36 H 0.000000 37 H 3.868211 0.000000 38 H 2.857477 2.419591 0.000000 39 H 4.325211 3.367149 4.907258 0.000000 40 H 6.731117 5.143505 7.142077 2.468076 0.000000 Framework group C1[X(C9H15N3O11P2)] Deg. of freedom 114 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.563300 0.402067 0.601435 2 15 0 2.155961 -1.855934 -0.673327 3 8 0 3.490801 -0.974385 -0.257568 4 8 0 2.364124 1.193910 -0.102804 5 8 0 2.930980 0.083792 2.051021 6 8 0 2.843974 -3.010011 -1.536219 7 8 0 1.401239 -0.986556 -1.777612 8 8 0 -3.188941 2.913750 0.322513 9 8 0 -1.237261 4.018815 -0.997018 10 8 0 -0.313405 0.950423 -0.558496 11 8 0 4.916831 0.978294 0.612960 12 8 0 1.369069 -2.328403 0.481086 13 8 0 -4.356029 0.669027 -0.558987 14 7 0 -4.191300 -3.699181 0.787635 15 7 0 -2.308495 -0.204422 -0.035638 16 7 0 -4.287662 -1.532774 0.063842 17 6 0 1.481178 2.140463 0.524423 18 6 0 -1.731023 1.070936 -0.476886 19 6 0 0.291095 2.270456 -0.406920 20 6 0 -1.960950 2.255549 0.485755 21 6 0 -0.818672 3.214400 0.081862 22 6 0 -3.721989 -0.332758 -0.190917 23 6 0 -3.548110 -2.533056 0.529456 24 6 0 -1.563834 -1.226963 0.471968 25 6 0 -2.145489 -2.415783 0.782858 26 1 0 3.628099 -0.106226 2.700851 27 1 0 3.404219 -2.669812 -2.253999 28 1 0 0.809660 -0.290907 -1.401459 29 1 0 -3.832914 2.229852 0.006591 30 1 0 -2.210266 4.069606 -0.893207 31 1 0 -5.152842 -3.777219 0.487884 32 1 0 -3.675567 -4.545123 0.972860 33 1 0 1.986794 3.107094 0.622958 34 1 0 1.186313 1.775043 1.512221 35 1 0 -2.163029 1.302875 -1.456428 36 1 0 0.631678 2.603096 -1.392140 37 1 0 -1.817818 1.896603 1.517138 38 1 0 -0.488014 3.831510 0.932179 39 1 0 -0.503024 -1.064473 0.600055 40 1 0 -1.544286 -3.227974 1.171401 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2616434 0.1440191 0.1035882 413 basis functions, 808 primitive gaussians, 413 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2955.1004896745 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -2026.58258549 A.U. after 11 cycles Convg = 0.6802D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001057066 RMS 0.000256311 Step number 38 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-8.83D-01 RLast= 1.66D-01 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00309 0.00411 0.00904 0.00993 0.01260 Eigenvalues --- 0.01544 0.01730 0.01976 0.02514 0.02588 Eigenvalues --- 0.02620 0.02628 0.02874 0.02887 0.03223 Eigenvalues --- 0.03251 0.03442 0.03683 0.04007 0.04060 Eigenvalues --- 0.04411 0.05111 0.05218 0.05429 0.05506 Eigenvalues --- 0.05735 0.05750 0.05763 0.06086 0.06425 Eigenvalues --- 0.06883 0.07177 0.07272 0.07932 0.09183 Eigenvalues --- 0.11023 0.11451 0.11698 0.12621 0.13843 Eigenvalues --- 0.14431 0.14488 0.14786 0.15453 0.15642 Eigenvalues --- 0.15728 0.15985 0.16000 0.16002 0.16038 Eigenvalues --- 0.16076 0.16270 0.16409 0.17342 0.17812 Eigenvalues --- 0.18131 0.19546 0.19971 0.21014 0.21633 Eigenvalues --- 0.21909 0.22189 0.22562 0.23206 0.24762 Eigenvalues --- 0.24991 0.25329 0.26000 0.27270 0.27750 Eigenvalues --- 0.28376 0.29654 0.30528 0.33791 0.34064 Eigenvalues --- 0.34273 0.34294 0.34368 0.34764 0.36050 Eigenvalues --- 0.38687 0.41041 0.42577 0.43323 0.45998 Eigenvalues --- 0.47186 0.48997 0.49405 0.50695 0.51321 Eigenvalues --- 0.52373 0.53170 0.53696 0.56467 0.58895 Eigenvalues --- 0.61082 0.61341 0.63632 0.65974 0.67434 Eigenvalues --- 0.73298 0.75685 0.77131 0.85042 0.90332 Eigenvalues --- 0.93086 0.94751 0.96341 0.98244 0.99752 Eigenvalues --- 1.00118 1.04384 1.32286 1.748981000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.14886 0.55884 -1.12953 0.46045 -0.05985 DIIS coeff's: 0.09851 -0.07808 -0.00830 0.08378 -0.12629 DIIS coeff's: 0.07129 0.04606 -0.04155 0.00342 -0.02670 DIIS coeff's: -0.00019 -0.00607 -0.01021 0.01912 -0.00356 Cosine: 0.681 > 0.500 Length: 1.162 GDIIS step was calculated using 20 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.00772307 RMS(Int)= 0.00016077 Iteration 2 RMS(Cart)= 0.00015433 RMS(Int)= 0.00002869 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002869 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.06914 -0.00006 0.00020 -0.00007 0.00013 3.06927 R2 3.02415 0.00044 -0.00025 0.00020 -0.00005 3.02409 R3 3.04851 0.00008 -0.00003 0.00015 0.00012 3.04863 R4 2.78003 0.00003 -0.00000 0.00003 0.00003 2.78006 R5 3.12336 -0.00017 -0.00001 0.00008 0.00007 3.12343 R6 3.01755 -0.00005 0.00013 0.00003 0.00017 3.01772 R7 3.01461 0.00035 0.00009 0.00039 0.00047 3.01509 R8 2.78701 0.00001 -0.00015 0.00000 -0.00015 2.78685 R9 2.71817 0.00060 0.00023 0.00025 0.00048 2.71864 R10 1.83640 0.00011 -0.00016 0.00010 -0.00006 1.83634 R11 1.83685 0.00012 -0.00013 0.00010 -0.00003 1.83681 R12 1.86632 -0.00023 -0.00077 -0.00010 -0.00087 1.86545 R13 2.65090 -0.00006 -0.00070 0.00006 -0.00064 2.65026 R14 1.87285 -0.00011 -0.00035 -0.00002 -0.00037 1.87249 R15 2.66330 0.00059 0.00068 -0.00030 0.00038 2.66367 R16 1.85164 0.00028 -0.00060 -0.00040 -0.00100 1.85063 R17 2.69299 -0.00018 -0.00028 0.00027 0.00004 2.69303 R18 2.75854 -0.00027 -0.00049 -0.00030 -0.00081 2.75773 R19 2.34589 -0.00013 -0.00022 -0.00002 -0.00024 2.34566 R20 2.56349 0.00009 -0.00015 0.00005 -0.00011 2.56338 R21 1.90900 0.00008 -0.00016 0.00006 -0.00010 1.90890 R22 1.90470 0.00008 -0.00015 0.00006 -0.00009 1.90461 R23 2.77392 0.00019 -0.00032 0.00011 -0.00021 2.77371 R24 2.69811 0.00032 0.00024 0.00023 0.00047 2.69857 R25 2.57570 0.00004 -0.00018 -0.00006 -0.00024 2.57546 R26 2.55283 0.00007 -0.00009 0.00004 -0.00005 2.55278 R27 2.51006 0.00002 -0.00000 0.00004 0.00004 2.51010 R28 2.86628 0.00027 -0.00016 0.00027 0.00011 2.86639 R29 2.06986 -0.00001 -0.00000 -0.00000 -0.00001 2.06985 R30 2.06683 -0.00001 -0.00001 -0.00002 -0.00003 2.06680 R31 2.91707 0.00026 -0.00022 -0.00015 -0.00033 2.91675 R32 2.07003 0.00003 0.00014 -0.00011 0.00003 2.07006 R33 2.90399 0.00096 0.00118 -0.00006 0.00106 2.90505 R34 2.06776 -0.00009 0.00003 0.00007 0.00010 2.06786 R35 2.91981 0.00067 0.00059 -0.00019 0.00040 2.92021 R36 2.08134 -0.00012 0.00026 0.00006 0.00032 2.08166 R37 2.08145 -0.00028 -0.00048 0.00010 -0.00038 2.08106 R38 2.70258 0.00000 -0.00017 0.00008 -0.00009 2.70250 R39 2.56910 0.00001 0.00004 0.00005 0.00009 2.56919 R40 2.04241 0.00009 -0.00011 0.00008 -0.00003 2.04239 R41 2.04585 0.00009 -0.00016 0.00010 -0.00006 2.04580 A1 1.72455 0.00071 0.00047 -0.00025 0.00022 1.72477 A2 1.86560 -0.00012 -0.00041 -0.00001 -0.00042 1.86518 A3 1.95754 -0.00024 -0.00017 0.00034 0.00018 1.95772 A4 1.77148 -0.00006 0.00045 0.00004 0.00050 1.77198 A5 2.09333 -0.00024 -0.00028 0.00008 -0.00020 2.09312 A6 2.01625 0.00004 -0.00001 -0.00022 -0.00023 2.01602 A7 1.74512 -0.00006 0.00005 -0.00008 -0.00004 1.74508 A8 1.83956 0.00018 -0.00060 0.00020 -0.00039 1.83917 A9 1.98764 -0.00000 0.00056 -0.00007 0.00050 1.98814 A10 1.79635 -0.00008 0.00020 -0.00007 0.00013 1.79648 A11 2.00572 -0.00007 0.00011 -0.00023 -0.00011 2.00560 A12 2.05330 0.00004 -0.00034 0.00022 -0.00012 2.05318 A13 2.24097 0.00099 -0.00030 -0.00041 -0.00070 2.24027 A14 2.20644 -0.00031 -0.00106 0.00005 -0.00101 2.20543 A15 1.93721 0.00001 0.00004 -0.00027 -0.00023 1.93699 A16 1.97624 -0.00000 0.00010 -0.00014 -0.00004 1.97621 A17 1.98625 -0.00002 -0.00063 0.00025 -0.00038 1.98587 A18 1.85680 -0.00017 -0.00035 0.00076 0.00040 1.85720 A19 1.81668 0.00106 0.00440 0.00041 0.00481 1.82149 A20 1.90660 0.00033 -0.00005 0.00010 -0.00013 1.90647 A21 2.05018 -0.00001 0.00026 0.00009 0.00032 2.05050 A22 2.11046 0.00002 0.00021 0.00021 0.00039 2.11085 A23 2.06772 0.00001 0.00026 0.00019 0.00041 2.06814 A24 2.02069 0.00039 0.00045 -0.00030 0.00014 2.02083 A25 2.15176 -0.00028 -0.00036 0.00018 -0.00018 2.15158 A26 2.11057 -0.00010 -0.00005 0.00012 0.00006 2.11063 A27 2.09662 0.00002 0.00019 -0.00011 0.00008 2.09669 A28 1.84447 0.00058 0.00080 -0.00024 0.00056 1.84503 A29 1.91412 -0.00022 -0.00048 0.00019 -0.00029 1.91383 A30 1.91714 -0.00020 0.00009 -0.00030 -0.00021 1.91692 A31 1.91962 -0.00022 -0.00034 0.00030 -0.00004 1.91958 A32 1.95160 0.00001 -0.00006 -0.00003 -0.00009 1.95151 A33 1.91565 0.00005 0.00000 0.00008 0.00008 1.91573 A34 1.91249 -0.00028 -0.00055 0.00059 0.00006 1.91255 A35 1.82222 -0.00011 -0.00002 0.00018 0.00011 1.82233 A36 1.93800 0.00014 0.00019 -0.00006 0.00015 1.93816 A37 2.00501 0.00033 -0.00023 -0.00007 -0.00027 2.00474 A38 1.87299 -0.00013 0.00010 -0.00027 -0.00018 1.87281 A39 1.91391 0.00006 0.00052 -0.00036 0.00015 1.91406 A40 1.88723 -0.00002 0.00009 0.00026 0.00042 1.88765 A41 1.86443 0.00009 0.00066 -0.00005 0.00045 1.86488 A42 1.88631 -0.00005 0.00013 0.00014 0.00030 1.88661 A43 2.00861 0.00011 -0.00056 -0.00041 -0.00091 2.00770 A44 1.91209 -0.00003 0.00031 -0.00020 0.00009 1.91217 A45 1.90121 -0.00012 -0.00057 0.00029 -0.00026 1.90095 A46 2.00192 -0.00021 0.00019 0.00030 0.00054 2.00246 A47 1.90241 0.00017 0.00284 0.00021 0.00308 1.90549 A48 1.95589 0.00009 -0.00039 0.00004 -0.00035 1.95554 A49 1.77532 0.00018 0.00022 0.00004 0.00016 1.77548 A50 1.89074 -0.00014 -0.00118 -0.00012 -0.00132 1.88942 A51 1.92939 -0.00010 -0.00168 -0.00051 -0.00218 1.92721 A52 1.89822 0.00082 0.00038 -0.00026 0.00013 1.89835 A53 1.91212 0.00006 0.00249 0.00003 0.00260 1.91473 A54 1.93944 -0.00053 -0.00088 -0.00004 -0.00094 1.93850 A55 1.80888 -0.00054 -0.00096 0.00030 -0.00084 1.80804 A56 1.95293 -0.00012 -0.00038 -0.00003 -0.00037 1.95256 A57 1.94746 0.00033 -0.00052 0.00002 -0.00048 1.94699 A58 2.05483 0.00015 -0.00019 0.00007 -0.00012 2.05470 A59 2.16385 -0.00014 0.00036 -0.00003 0.00032 2.16418 A60 2.06449 -0.00002 -0.00016 -0.00003 -0.00020 2.06430 A61 2.03766 -0.00001 0.00002 -0.00010 -0.00008 2.03758 A62 2.09646 -0.00000 0.00003 -0.00001 0.00002 2.09648 A63 2.14888 0.00001 -0.00004 0.00010 0.00006 2.14894 A64 2.10301 0.00006 0.00016 -0.00012 0.00003 2.10304 A65 2.05735 -0.00006 -0.00014 -0.00007 -0.00021 2.05714 A66 2.12268 0.00000 -0.00001 0.00019 0.00017 2.12286 A67 2.03845 0.00003 -0.00007 0.00003 -0.00004 2.03841 A68 2.14922 -0.00003 -0.00001 -0.00003 -0.00004 2.14919 A69 2.09497 -0.00001 0.00008 -0.00000 0.00008 2.09505 D1 -0.78638 -0.00011 -0.00080 0.00250 0.00170 -0.78468 D2 1.04523 0.00005 -0.00023 0.00245 0.00221 1.04745 D3 -3.01125 -0.00015 -0.00067 0.00239 0.00172 -3.00954 D4 2.57287 0.00009 0.00025 0.00146 0.00170 2.57457 D5 0.66410 0.00003 0.00044 0.00153 0.00197 0.66607 D6 -1.58127 0.00020 0.00025 0.00174 0.00198 -1.57928 D7 1.70088 -0.00023 -0.00170 0.00421 0.00251 1.70339 D8 -2.78446 0.00048 -0.00114 0.00394 0.00280 -2.78165 D9 -0.49084 0.00015 -0.00114 0.00392 0.00278 -0.48806 D10 3.10698 0.00011 0.00173 -0.00066 0.00107 3.10805 D11 1.24817 0.00017 0.00166 -0.00061 0.00105 1.24922 D12 -1.02799 -0.00002 0.00219 -0.00102 0.00116 -1.02683 D13 -0.93855 -0.00016 -0.00029 -0.00287 -0.00315 -0.94170 D14 0.95486 -0.00001 -0.00085 -0.00269 -0.00354 0.95132 D15 -3.07400 -0.00008 -0.00105 -0.00262 -0.00367 -3.07767 D16 -1.46299 -0.00021 -0.00643 -0.00194 -0.00835 -1.47135 D17 2.99902 -0.00017 -0.00635 -0.00189 -0.00824 2.99078 D18 0.77444 -0.00003 -0.00643 -0.00168 -0.00812 0.76632 D19 -2.84143 -0.00030 -0.00019 -0.00247 -0.00266 -2.84409 D20 1.37331 -0.00025 0.00001 -0.00278 -0.00277 1.37054 D21 -0.73346 -0.00005 0.00025 -0.00281 -0.00256 -0.73602 D22 0.53578 -0.00012 -0.00798 -0.00067 -0.00865 0.52713 D23 2.51246 0.00010 -0.00581 -0.00031 -0.00614 2.50631 D24 -1.62940 0.00015 -0.00620 -0.00078 -0.00698 -1.63638 D25 2.44490 0.00082 0.04972 0.00072 0.05036 2.49526 D26 0.47892 0.00098 0.04940 0.00049 0.04994 0.52886 D27 -1.68106 0.00089 0.04887 0.00047 0.04937 -1.63169 D28 -2.70722 -0.00014 -0.00001 0.00020 0.00021 -2.70701 D29 -0.55124 0.00004 -0.00060 0.00055 -0.00002 -0.55125 D30 1.50993 0.00011 0.00009 0.00020 0.00030 1.51023 D31 2.38108 0.00005 -0.00039 -0.00056 -0.00095 2.38013 D32 0.20976 -0.00013 -0.00015 -0.00019 -0.00036 0.20940 D33 -1.83367 -0.00002 0.00011 -0.00057 -0.00045 -1.83412 D34 0.15024 -0.00003 -0.00091 -0.00039 -0.00130 0.14894 D35 -3.01131 -0.00002 -0.00036 -0.00094 -0.00130 -3.01261 D36 2.93691 0.00002 0.00111 0.00120 0.00231 2.93922 D37 -0.22465 0.00003 0.00166 0.00065 0.00231 -0.22234 D38 -2.90739 0.00013 0.00101 0.00149 0.00248 -2.90491 D39 1.33152 0.00026 0.00158 0.00089 0.00247 1.33399 D40 -0.80141 0.00006 0.00100 0.00160 0.00259 -0.79882 D41 0.21483 0.00010 0.00269 0.00132 0.00400 0.21883 D42 -1.82944 0.00022 0.00326 0.00072 0.00399 -1.82545 D43 2.32081 0.00002 0.00268 0.00143 0.00411 2.32492 D44 -0.11593 0.00005 0.00157 -0.00066 0.00092 -0.11501 D45 3.02031 -0.00005 0.00150 -0.00020 0.00131 3.02162 D46 3.04454 0.00009 -0.00006 -0.00049 -0.00055 3.04398 D47 -0.10241 -0.00001 -0.00013 -0.00003 -0.00017 -0.10258 D48 -3.06693 0.00001 -0.00154 0.00015 -0.00138 -3.06831 D49 0.05647 0.00001 -0.00152 -0.00002 -0.00153 0.05494 D50 0.05433 -0.00002 0.00024 -0.00003 0.00021 0.05455 D51 -3.10545 -0.00002 0.00026 -0.00020 0.00006 -3.10539 D52 -3.07245 -0.00007 0.00006 0.00046 0.00053 -3.07192 D53 0.07486 0.00004 0.00015 -0.00003 0.00012 0.07497 D54 3.11827 -0.00002 0.00032 -0.00044 -0.00012 3.11815 D55 -0.00270 -0.00003 -0.00025 0.00013 -0.00012 -0.00282 D56 1.03101 -0.00003 -0.00055 -0.00121 -0.00172 1.02929 D57 3.11338 0.00015 -0.00003 -0.00136 -0.00143 3.11195 D58 -1.02094 0.00005 -0.00094 -0.00142 -0.00237 -1.02331 D59 3.09578 -0.00008 -0.00084 -0.00098 -0.00177 3.09401 D60 -1.10504 0.00010 -0.00032 -0.00112 -0.00148 -1.10651 D61 1.04384 0.00001 -0.00123 -0.00119 -0.00242 1.04142 D62 -1.05437 -0.00016 -0.00112 -0.00068 -0.00176 -1.05613 D63 1.02800 0.00002 -0.00060 -0.00082 -0.00147 1.02653 D64 -3.10632 -0.00008 -0.00151 -0.00089 -0.00241 -3.10872 D65 2.71168 0.00031 0.00486 -0.00035 0.00450 2.71618 D66 0.66131 0.00009 0.00124 -0.00077 0.00046 0.66177 D67 -1.37213 0.00017 0.00352 -0.00017 0.00336 -1.36877 D68 -1.47657 0.00007 0.00404 0.00047 0.00450 -1.47207 D69 2.75624 -0.00015 0.00042 0.00004 0.00046 2.75670 D70 0.72280 -0.00007 0.00271 0.00065 0.00336 0.72616 D71 0.63410 0.00018 0.00439 -0.00021 0.00419 0.63829 D72 -1.41627 -0.00004 0.00077 -0.00063 0.00015 -1.41612 D73 2.83347 0.00004 0.00306 -0.00003 0.00305 2.83652 D74 -1.81663 -0.00001 -0.00189 -0.00034 -0.00219 -1.81882 D75 0.21669 0.00015 0.00069 -0.00027 0.00042 0.21712 D76 2.31740 0.00015 -0.00078 -0.00008 -0.00084 2.31656 D77 2.37159 -0.00013 -0.00212 -0.00038 -0.00248 2.36911 D78 -1.87828 0.00004 0.00047 -0.00031 0.00014 -1.87814 D79 0.22243 0.00004 -0.00101 -0.00012 -0.00113 0.22130 D80 0.21694 -0.00008 -0.00168 -0.00006 -0.00173 0.21520 D81 2.25025 0.00008 0.00091 0.00001 0.00088 2.25114 D82 -1.93222 0.00009 -0.00057 0.00020 -0.00039 -1.93261 D83 -0.61860 0.00068 -0.00160 -0.00002 -0.00162 -0.62022 D84 -2.64211 -0.00002 -0.00262 0.00011 -0.00250 -2.64461 D85 1.53666 0.00027 -0.00128 -0.00005 -0.00131 1.53535 D86 1.50233 0.00061 0.00003 0.00044 0.00048 1.50282 D87 -0.52117 -0.00009 -0.00099 0.00057 -0.00039 -0.52157 D88 -2.62559 0.00021 0.00035 0.00042 0.00080 -2.62479 D89 -2.77576 0.00051 -0.00194 0.00012 -0.00182 -2.77758 D90 1.48392 -0.00019 -0.00296 0.00026 -0.00269 1.48122 D91 -0.62049 0.00011 -0.00162 0.00010 -0.00151 -0.62200 D92 3.11690 -0.00001 -0.00026 0.00040 0.00014 3.11704 D93 0.01061 -0.00000 -0.00041 0.00041 -0.00000 0.01061 D94 -0.04598 -0.00000 0.00033 -0.00019 0.00014 -0.04584 D95 3.13092 0.00001 0.00018 -0.00018 -0.00000 3.13092 D96 0.01781 0.00003 -0.00032 0.00013 -0.00019 0.01762 D97 3.12526 0.00001 -0.00018 0.00012 -0.00005 3.12520 D98 -3.10490 0.00002 -0.00033 0.00031 -0.00002 -3.10492 D99 0.00255 0.00001 -0.00019 0.00030 0.00011 0.00266 Item Value Threshold Converged? Maximum Force 0.001057 0.002500 YES RMS Force 0.000256 0.001667 YES Maximum Displacement 0.089225 0.010000 NO RMS Displacement 0.007723 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.949878 0.000000 3 O 1.624187 1.652846 0.000000 4 O 1.600281 3.108507 2.448698 0.000000 5 O 1.613266 3.432943 2.600221 2.489037 0.000000 6 O 4.090142 1.596909 2.489456 4.467532 4.736941 7 O 3.501475 1.595516 2.583821 2.912663 4.261256 8 O 7.209595 7.235409 7.753198 5.829665 6.959485 9 O 6.219784 6.797978 6.920504 4.664905 6.492794 10 O 4.085370 3.744056 4.278043 2.726915 4.256557 11 O 1.471143 4.160389 2.570113 2.659741 2.609808 12 O 3.504337 1.474739 2.623500 3.703361 3.274461 13 O 8.009860 6.988824 8.025982 6.755822 7.766070 14 N 8.774704 6.770335 8.219159 8.226250 8.164974 15 N 5.938561 4.806181 5.857515 4.876842 5.650207 16 N 8.104734 6.496242 7.807508 7.189531 7.662748 17 C 2.713026 4.226421 3.789126 1.438645 2.943651 18 C 5.445535 4.874122 5.616169 4.113810 5.397005 19 C 3.901374 4.538889 4.562431 2.356352 4.219728 20 C 5.827434 5.934834 6.381814 4.491512 5.576491 21 C 5.232648 5.929928 6.021937 3.775198 5.266976 22 C 7.366502 6.094621 7.244716 6.274656 7.036505 23 C 7.694287 5.870673 7.254155 7.015460 7.153721 24 C 5.382199 3.945876 5.116053 4.647917 4.943616 25 C 6.369529 4.577764 5.911969 5.841673 5.800880 26 H 2.160921 4.077796 3.086898 3.338835 0.971748 27 H 4.198702 2.172386 2.622059 4.544520 5.132856 28 H 3.479400 2.188704 2.997325 2.516225 4.075039 29 H 7.640981 7.283454 7.999717 6.282807 7.384359 30 H 7.013976 7.399412 7.664316 5.475581 7.151129 31 H 9.667583 7.647557 9.118987 9.029451 9.096104 32 H 8.776049 6.630817 8.102111 8.398352 8.139841 33 H 3.128970 5.131591 4.437283 2.080727 3.473358 34 H 2.891899 4.347557 4.000745 2.081706 2.489544 35 H 6.153550 5.414561 6.217645 4.727260 6.307164 36 H 4.174736 4.771856 4.722861 2.580689 4.848944 37 H 5.653802 5.884853 6.286813 4.534107 5.106162 38 H 5.316084 6.474706 6.351667 4.019874 5.192423 39 H 4.323555 3.056384 4.088972 3.714669 3.902863 40 H 6.292300 4.357749 5.699963 6.034988 5.637750 6 7 8 9 10 6 O 0.000000 7 O 2.497220 0.000000 8 O 8.661625 6.387141 0.000000 9 O 8.154207 5.721452 2.609886 0.000000 10 O 5.163604 2.865874 3.592422 3.236268 0.000000 11 O 4.982809 4.682203 8.337686 7.048226 5.360474 12 O 2.590176 2.627465 6.946025 7.020987 3.830490 13 O 8.148752 6.118759 2.680554 4.601821 4.052156 14 N 7.442159 6.726595 6.699732 8.457361 6.202189 15 N 6.059816 4.177878 3.257262 4.464530 2.363752 16 N 7.459565 6.008434 4.584730 6.426170 4.727254 17 C 5.713470 3.885954 4.738317 3.637018 2.410350 18 C 6.227232 3.974174 2.482039 3.036682 1.425090 19 C 5.977246 3.709203 3.615402 2.396747 1.459326 20 C 7.412963 5.196283 1.402459 2.417385 2.346937 21 C 7.405868 5.109027 2.403882 1.409555 2.406955 22 C 7.221289 5.408196 3.328206 5.079042 3.660620 23 C 6.736479 5.678646 5.458057 7.116012 4.876549 24 C 5.165029 3.734463 4.445990 5.459092 2.714309 25 C 5.536188 4.605273 5.444858 6.739759 4.060560 26 H 5.196844 5.080798 7.823850 7.371607 5.226254 27 H 0.971999 2.658208 9.021731 8.247125 5.464064 28 H 3.397847 0.987155 5.413707 4.799235 1.880751 29 H 8.629898 6.403007 0.990876 3.312407 3.785868 30 H 8.763319 6.319610 1.965918 0.979313 3.698465 31 H 8.286275 7.477971 6.971167 8.853118 6.845901 32 H 7.153607 6.785062 7.497652 9.122546 6.622265 33 H 6.543630 4.782799 5.189672 3.719893 3.367060 34 H 5.911172 4.303171 4.672819 4.146369 2.687421 35 H 6.617777 4.257831 2.611644 2.909277 2.086188 36 H 6.042317 3.698260 4.202764 2.378003 2.078220 37 H 7.422326 5.435266 2.083269 3.342272 2.729860 38 H 8.001969 5.846314 2.918632 2.077401 3.248346 39 H 4.425678 3.052344 4.803006 5.379256 2.332174 40 H 5.162115 4.734852 6.408518 7.572074 4.687083 11 12 13 14 15 11 O 0.000000 12 O 4.851939 0.000000 13 O 9.352229 6.546626 0.000000 14 N 10.241084 5.735577 4.573990 0.000000 15 N 7.350697 4.279377 2.286774 4.054045 0.000000 16 N 9.557281 5.728573 2.289281 2.286061 2.385739 17 C 3.626423 4.468209 6.117192 8.144094 4.491068 18 C 6.737304 4.700554 2.656988 5.514076 1.467783 19 C 4.909122 4.805826 4.917823 7.559208 3.607868 20 C 6.994701 5.664217 3.059712 6.364662 2.538061 21 C 6.177112 5.971635 4.406588 7.724118 3.731240 22 C 8.775415 5.510679 1.241268 3.536962 1.428024 23 C 9.165325 4.922452 3.477202 1.356482 2.697830 24 C 6.847768 3.134324 3.528925 3.621426 1.362874 25 C 7.838162 3.529559 4.025290 2.414980 2.363558 26 H 2.681587 3.872028 8.663076 8.820257 6.541874 27 H 4.882560 3.426212 8.619949 8.246154 6.609073 28 H 4.751471 2.827094 5.322366 6.431438 3.406164 29 H 8.857612 6.930510 1.741665 5.987603 2.869550 30 H 7.917802 7.490181 4.076881 8.231926 4.400458 31 H 11.137536 6.681654 4.636960 1.010148 4.596785 32 H 10.221696 5.532820 5.477180 1.007874 4.661488 33 H 3.618060 5.469569 6.898533 9.192532 5.463282 34 H 3.918228 4.232653 6.020586 7.706942 4.304519 35 H 7.384168 5.426753 2.450607 5.845994 2.076256 36 H 5.002099 5.328111 5.413674 8.229937 4.285577 37 H 6.850459 5.386043 3.507455 6.120717 2.657615 38 H 6.116370 6.446270 5.216389 8.391410 4.531366 39 H 5.792790 2.263850 4.380862 4.536587 2.098200 40 H 7.730711 3.127093 5.107469 2.715778 3.344008 16 17 18 19 20 16 N 0.000000 17 C 6.854148 0.000000 18 C 3.689024 3.530165 0.000000 19 C 5.970460 1.516829 2.351730 0.000000 20 C 4.466092 3.443426 1.543476 2.422366 0.000000 21 C 5.880125 2.576307 2.395807 1.537286 1.545308 22 C 1.350871 5.805515 2.452994 4.788273 3.204047 23 C 1.328290 6.864423 4.159670 6.219317 5.043895 24 C 2.771170 4.538814 2.491381 4.054150 3.502687 25 C 2.426042 5.827525 3.730230 5.413105 4.682171 26 H 8.469367 3.792901 6.343375 5.142752 6.458463 27 H 8.115239 5.880942 6.602665 6.129633 7.785426 28 H 5.445152 3.180459 3.032407 2.804554 4.215775 29 H 3.788298 5.338920 2.446588 4.144273 1.932332 30 H 6.093096 4.405330 3.105264 3.135820 2.314656 31 H 2.442578 8.888971 6.012267 8.185523 6.824629 32 H 3.205666 8.453574 6.117723 8.004873 7.028660 33 H 7.823753 1.095320 4.379028 2.153154 4.040789 34 H 6.558007 1.093703 3.600264 2.174817 3.343463 35 H 3.855387 4.231504 1.095428 2.838952 2.172641 36 H 6.589718 2.146983 2.961026 1.094264 3.220220 37 H 4.470920 3.449053 2.158935 2.875930 1.101569 38 H 6.630752 2.626338 3.338920 2.199422 2.202529 39 H 3.851003 3.767861 2.687796 3.571363 3.624323 40 H 3.409735 6.194039 4.607635 6.006439 5.539027 21 22 23 24 25 21 C 0.000000 22 C 4.592943 0.000000 23 C 6.377956 2.321787 0.000000 24 C 4.519064 2.428449 2.376220 0.000000 25 C 5.825571 2.788079 1.430099 1.359559 0.000000 26 H 6.135382 7.906511 7.885249 5.764535 6.512032 27 H 7.615809 7.781257 7.490906 5.850425 6.332579 28 H 4.148682 4.690744 5.264202 3.164647 4.241992 29 H 3.172254 2.570815 4.796592 4.156916 4.998946 30 H 1.905463 4.749726 6.925738 5.543895 6.736227 31 H 8.236083 3.791158 2.031068 4.402969 3.314374 32 H 8.315830 4.370657 2.064414 3.965114 2.629013 33 H 2.859300 6.715210 7.902060 5.603446 6.898067 34 H 2.851400 5.607606 6.475477 4.200849 5.401952 35 H 2.797975 2.588883 4.536533 3.237661 4.341718 36 H 2.156700 5.386648 6.895201 4.792256 6.134720 37 H 2.188454 3.396292 4.855949 3.298815 4.382666 38 H 1.101252 5.391646 7.071899 5.189210 6.462278 39 H 4.319475 3.394585 3.381479 1.080784 2.134881 40 H 6.572352 3.870587 2.215836 2.119884 1.082589 26 27 28 29 30 26 H 0.000000 27 H 5.585269 0.000000 28 H 4.986653 3.621223 0.000000 29 H 8.268492 9.031082 5.470696 0.000000 30 H 8.033822 8.917385 5.371846 2.644406 0.000000 31 H 9.776087 9.053893 7.156847 6.166633 8.535056 32 H 8.724025 8.003372 6.617950 6.841699 8.975816 33 H 4.160432 6.609216 4.133473 5.917604 4.559681 34 H 3.303101 6.235545 3.598044 5.257939 4.755980 35 H 7.270141 6.894198 3.379590 2.403997 2.872602 36 H 5.751859 6.027498 2.909345 4.693332 3.253961 37 H 5.916719 7.893868 4.496671 2.542775 3.282859 38 H 5.959967 8.223344 4.919219 3.823064 2.504106 39 H 4.736570 5.101548 2.515969 4.716997 5.644158 40 H 6.236445 6.044624 4.555627 6.027151 7.648764 31 32 33 34 35 31 H 0.000000 32 H 1.734262 0.000000 33 H 9.918414 9.524357 0.000000 34 H 8.488353 7.990513 1.790545 0.000000 35 H 6.207671 6.512105 4.979865 4.500463 0.000000 36 H 8.815297 8.674920 2.479332 3.070703 3.083431 37 H 6.661423 6.723435 4.088195 3.000945 3.051564 38 H 8.934853 8.960076 2.597110 2.711607 3.860558 39 H 5.384650 4.724612 4.855835 3.425292 3.548944 40 H 3.713537 2.513213 7.271327 5.707798 5.275334 36 37 38 39 40 36 H 0.000000 37 H 3.865608 0.000000 38 H 2.857550 2.417607 0.000000 39 H 4.325258 3.359699 4.903009 0.000000 40 H 6.731444 5.137928 7.138251 2.468335 0.000000 Framework group C1[X(C9H15N3O11P2)] Deg. of freedom 114 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.562980 0.404775 0.600194 2 15 0 2.159110 -1.856954 -0.670835 3 8 0 3.493122 -0.973676 -0.255946 4 8 0 2.362058 1.192907 -0.105169 5 8 0 2.932269 0.087361 2.050739 6 8 0 2.848774 -3.013516 -1.529233 7 8 0 1.405950 -0.990645 -1.778956 8 8 0 -3.192398 2.908743 0.329488 9 8 0 -1.238653 4.022030 -0.995269 10 8 0 -0.315413 0.950681 -0.561831 11 8 0 4.915236 0.984052 0.610293 12 8 0 1.370268 -2.326298 0.483418 13 8 0 -4.357556 0.665993 -0.563737 14 7 0 -4.189925 -3.700410 0.788227 15 7 0 -2.309642 -0.205041 -0.037731 16 7 0 -4.287699 -1.535154 0.061464 17 6 0 1.479271 2.140419 0.521414 18 6 0 -1.732974 1.070788 -0.478301 19 6 0 0.288650 2.270336 -0.409345 20 6 0 -1.962101 2.253950 0.486037 21 6 0 -0.820920 3.214256 0.081693 22 6 0 -3.723112 -0.334864 -0.194262 23 6 0 -3.547584 -2.534084 0.529142 24 6 0 -1.564588 -1.226079 0.471975 25 6 0 -2.145367 -2.415151 0.783752 26 1 0 3.630463 -0.097575 2.700830 27 1 0 3.407681 -2.675345 -2.248988 28 1 0 0.808410 -0.299299 -1.405511 29 1 0 -3.834266 2.225536 0.008446 30 1 0 -2.205274 4.115011 -0.868568 31 1 0 -5.151416 -3.779608 0.488791 32 1 0 -3.673957 -4.545351 0.977070 33 1 0 1.985409 3.106881 0.618893 34 1 0 1.184721 1.775878 1.509613 35 1 0 -2.166436 1.303593 -1.457011 36 1 0 0.628450 2.604453 -1.394392 37 1 0 -1.813926 1.893140 1.516238 38 1 0 -0.489314 3.829554 0.932693 39 1 0 -0.504101 -1.062189 0.600832 40 1 0 -1.543827 -3.226254 1.173957 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2615439 0.1439598 0.1035294 413 basis functions, 808 primitive gaussians, 413 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2954.5266536883 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -2026.58268268 A.U. after 10 cycles Convg = 0.7045D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000430245 RMS 0.000121558 Step number 39 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.13D+00 RLast= 9.08D-02 DXMaxT set to 2.73D-01 Eigenvalues --- 0.00259 0.00354 0.00649 0.01020 0.01264 Eigenvalues --- 0.01526 0.01714 0.01875 0.02369 0.02583 Eigenvalues --- 0.02604 0.02628 0.02875 0.02883 0.03222 Eigenvalues --- 0.03250 0.03448 0.03678 0.03978 0.04058 Eigenvalues --- 0.04419 0.05036 0.05220 0.05449 0.05504 Eigenvalues --- 0.05675 0.05749 0.05797 0.06074 0.06524 Eigenvalues --- 0.06948 0.07245 0.07256 0.07924 0.09180 Eigenvalues --- 0.11146 0.11397 0.11651 0.12796 0.13858 Eigenvalues --- 0.14397 0.14543 0.14865 0.15437 0.15673 Eigenvalues --- 0.15746 0.15987 0.16001 0.16002 0.16046 Eigenvalues --- 0.16177 0.16259 0.16407 0.17680 0.18030 Eigenvalues --- 0.18344 0.19534 0.20000 0.21144 0.21619 Eigenvalues --- 0.21889 0.22145 0.22568 0.23320 0.24768 Eigenvalues --- 0.24990 0.25264 0.26012 0.27271 0.27957 Eigenvalues --- 0.28311 0.29646 0.30057 0.33779 0.34062 Eigenvalues --- 0.34265 0.34303 0.34366 0.34689 0.36154 Eigenvalues --- 0.38563 0.41090 0.42883 0.43600 0.46018 Eigenvalues --- 0.47360 0.49106 0.49400 0.50646 0.51384 Eigenvalues --- 0.52343 0.53105 0.53590 0.56557 0.58188 Eigenvalues --- 0.61081 0.61343 0.63136 0.65978 0.67262 Eigenvalues --- 0.72738 0.75091 0.77133 0.85999 0.89092 Eigenvalues --- 0.92612 0.95630 0.96172 0.98313 0.99863 Eigenvalues --- 0.99977 1.04576 1.31782 1.870581000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.428 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.54537 0.47916 -1.11331 -0.51502 0.66499 DIIS coeff's: -0.05899 -0.04871 -0.04922 0.05568 0.08113 DIIS coeff's: -0.12646 0.00000 0.14052 -0.04788 -0.00725 Cosine: 0.689 > 0.500 Length: 2.424 GDIIS step was calculated using 15 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.01191830 RMS(Int)= 0.00015211 Iteration 2 RMS(Cart)= 0.00015749 RMS(Int)= 0.00002245 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002245 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.06927 -0.00024 -0.00016 -0.00008 -0.00024 3.06903 R2 3.02409 0.00035 -0.00004 0.00026 0.00022 3.02431 R3 3.04863 0.00005 0.00011 0.00019 0.00030 3.04893 R4 2.78006 0.00004 0.00004 0.00003 0.00007 2.78013 R5 3.12343 -0.00030 0.00051 0.00021 0.00072 3.12415 R6 3.01772 -0.00011 0.00015 0.00005 0.00020 3.01792 R7 3.01509 0.00032 0.00031 0.00023 0.00054 3.01563 R8 2.78685 0.00006 -0.00023 0.00005 -0.00018 2.78667 R9 2.71864 0.00028 0.00078 0.00003 0.00081 2.71946 R10 1.83634 0.00014 -0.00017 0.00006 -0.00011 1.83623 R11 1.83681 0.00014 -0.00007 0.00001 -0.00006 1.83676 R12 1.86545 0.00007 -0.00161 0.00056 -0.00105 1.86440 R13 2.65026 -0.00007 -0.00056 -0.00019 -0.00075 2.64951 R14 1.87249 -0.00013 -0.00042 -0.00003 -0.00045 1.87203 R15 2.66367 -0.00001 0.00097 -0.00050 0.00047 2.66415 R16 1.85063 0.00017 -0.00078 -0.00015 -0.00093 1.84970 R17 2.69303 -0.00002 0.00020 -0.00007 0.00009 2.69313 R18 2.75773 -0.00008 -0.00059 -0.00026 -0.00086 2.75687 R19 2.34566 -0.00009 -0.00020 0.00000 -0.00020 2.34545 R20 2.56338 0.00012 -0.00021 -0.00003 -0.00024 2.56314 R21 1.90890 0.00011 -0.00020 0.00002 -0.00017 1.90873 R22 1.90461 0.00010 -0.00017 0.00001 -0.00015 1.90445 R23 2.77371 0.00028 -0.00072 -0.00006 -0.00079 2.77292 R24 2.69857 0.00026 0.00061 0.00020 0.00081 2.69939 R25 2.57546 0.00010 -0.00047 0.00009 -0.00038 2.57508 R26 2.55278 0.00013 -0.00036 -0.00000 -0.00036 2.55241 R27 2.51010 0.00000 0.00020 0.00001 0.00021 2.51031 R28 2.86639 0.00020 0.00032 0.00012 0.00044 2.86683 R29 2.06985 -0.00001 -0.00001 -0.00003 -0.00004 2.06981 R30 2.06680 -0.00001 -0.00006 -0.00001 -0.00007 2.06673 R31 2.91675 0.00024 -0.00063 0.00011 -0.00055 2.91619 R32 2.07006 -0.00001 -0.00001 -0.00001 -0.00002 2.07004 R33 2.90505 0.00031 0.00125 0.00063 0.00190 2.90695 R34 2.06786 -0.00006 -0.00006 0.00002 -0.00004 2.06782 R35 2.92021 0.00003 0.00095 -0.00022 0.00075 2.92096 R36 2.08166 -0.00007 0.00018 0.00006 0.00024 2.08190 R37 2.08106 -0.00006 -0.00062 0.00006 -0.00056 2.08050 R38 2.70250 0.00002 -0.00025 0.00005 -0.00021 2.70229 R39 2.56919 0.00000 0.00019 0.00001 0.00019 2.56939 R40 2.04239 0.00012 -0.00013 0.00015 0.00002 2.04241 R41 2.04580 0.00011 -0.00017 0.00005 -0.00012 2.04568 A1 1.72477 0.00005 0.00009 -0.00030 -0.00020 1.72457 A2 1.86518 -0.00003 -0.00046 -0.00013 -0.00059 1.86459 A3 1.95772 -0.00000 0.00054 0.00045 0.00099 1.95871 A4 1.77198 -0.00001 0.00060 0.00052 0.00112 1.77310 A5 2.09312 -0.00000 -0.00023 0.00001 -0.00022 2.09291 A6 2.01602 -0.00000 -0.00052 -0.00053 -0.00105 2.01497 A7 1.74508 0.00006 -0.00003 0.00008 0.00005 1.74513 A8 1.83917 -0.00007 0.00001 0.00042 0.00043 1.83960 A9 1.98814 -0.00002 0.00022 -0.00025 -0.00003 1.98811 A10 1.79648 0.00001 -0.00040 -0.00015 -0.00055 1.79594 A11 2.00560 -0.00003 -0.00020 0.00018 -0.00002 2.00558 A12 2.05318 0.00005 0.00032 -0.00021 0.00011 2.05329 A13 2.24027 0.00009 -0.00229 -0.00019 -0.00247 2.23780 A14 2.20543 0.00020 -0.00082 0.00010 -0.00073 2.20470 A15 1.93699 0.00001 -0.00073 -0.00041 -0.00115 1.93584 A16 1.97621 0.00001 0.00003 -0.00019 -0.00016 1.97605 A17 1.98587 -0.00006 -0.00028 -0.00050 -0.00077 1.98510 A18 1.85720 -0.00002 0.00037 -0.00013 0.00024 1.85744 A19 1.82149 -0.00004 0.00476 0.00006 0.00483 1.82632 A20 1.90647 0.00016 -0.00032 0.00008 -0.00018 1.90629 A21 2.05050 -0.00001 0.00027 0.00015 0.00036 2.05087 A22 2.11085 0.00001 0.00034 0.00016 0.00045 2.11130 A23 2.06814 0.00001 0.00039 0.00016 0.00049 2.06863 A24 2.02083 0.00042 -0.00022 -0.00010 -0.00033 2.02050 A25 2.15158 -0.00030 0.00009 0.00008 0.00016 2.15174 A26 2.11063 -0.00012 0.00021 0.00002 0.00021 2.11084 A27 2.09669 0.00002 0.00014 -0.00003 0.00010 2.09680 A28 1.84503 0.00009 0.00001 -0.00007 -0.00006 1.84497 A29 1.91383 -0.00004 -0.00071 0.00086 0.00015 1.91398 A30 1.91692 -0.00005 0.00014 -0.00078 -0.00064 1.91628 A31 1.91958 -0.00005 -0.00018 0.00010 -0.00009 1.91949 A32 1.95151 0.00005 0.00048 -0.00011 0.00037 1.95187 A33 1.91573 -0.00000 0.00023 0.00003 0.00025 1.91598 A34 1.91255 -0.00023 0.00052 -0.00019 0.00032 1.91288 A35 1.82233 -0.00013 0.00001 0.00008 0.00009 1.82242 A36 1.93816 0.00004 -0.00023 0.00006 -0.00016 1.93799 A37 2.00474 0.00040 -0.00065 0.00021 -0.00045 2.00429 A38 1.87281 -0.00010 -0.00005 -0.00017 -0.00023 1.87258 A39 1.91406 0.00002 0.00041 0.00002 0.00043 1.91449 A40 1.88765 0.00011 0.00093 -0.00060 0.00030 1.88795 A41 1.86488 -0.00004 0.00054 -0.00012 0.00048 1.86536 A42 1.88661 -0.00006 0.00025 -0.00019 0.00005 1.88666 A43 2.00770 0.00005 -0.00101 0.00026 -0.00078 2.00692 A44 1.91217 -0.00005 -0.00005 0.00012 0.00010 1.91227 A45 1.90095 0.00000 -0.00055 0.00047 -0.00009 1.90086 A46 2.00246 0.00011 0.00016 -0.00010 0.00006 2.00252 A47 1.90549 -0.00014 0.00307 0.00063 0.00367 1.90916 A48 1.95554 0.00005 -0.00061 -0.00033 -0.00098 1.95456 A49 1.77548 0.00006 0.00023 0.00001 0.00039 1.77587 A50 1.88942 -0.00006 -0.00164 0.00053 -0.00109 1.88833 A51 1.92721 -0.00002 -0.00136 -0.00075 -0.00206 1.92515 A52 1.89835 0.00043 0.00068 0.00031 0.00092 1.89927 A53 1.91473 -0.00029 0.00270 -0.00083 0.00188 1.91660 A54 1.93850 -0.00004 -0.00122 0.00057 -0.00061 1.93789 A55 1.80804 -0.00008 -0.00129 0.00004 -0.00116 1.80688 A56 1.95256 -0.00012 -0.00107 0.00030 -0.00082 1.95175 A57 1.94699 0.00012 0.00035 -0.00044 -0.00016 1.94683 A58 2.05470 0.00018 -0.00037 -0.00001 -0.00038 2.05433 A59 2.16418 -0.00017 0.00071 0.00004 0.00076 2.16493 A60 2.06430 -0.00001 -0.00034 -0.00003 -0.00038 2.06392 A61 2.03758 0.00000 -0.00020 0.00002 -0.00018 2.03740 A62 2.09648 -0.00000 0.00015 -0.00005 0.00010 2.09658 A63 2.14894 0.00000 0.00005 0.00004 0.00009 2.14903 A64 2.10304 0.00008 -0.00006 -0.00009 -0.00015 2.10289 A65 2.05714 -0.00006 0.00011 0.00008 0.00019 2.05733 A66 2.12286 -0.00002 -0.00005 0.00001 -0.00004 2.12281 A67 2.03841 0.00002 -0.00005 0.00006 0.00001 2.03842 A68 2.14919 -0.00002 0.00011 -0.00014 -0.00002 2.14917 A69 2.09505 -0.00001 -0.00007 0.00008 0.00001 2.09506 D1 -0.78468 -0.00000 0.00658 0.00369 0.01027 -0.77441 D2 1.04745 0.00000 0.00714 0.00411 0.01126 1.05870 D3 -3.00954 -0.00003 0.00651 0.00364 0.01015 -2.99938 D4 2.57457 -0.00002 0.00141 0.00098 0.00238 2.57695 D5 0.66607 0.00000 0.00172 0.00107 0.00279 0.66886 D6 -1.57928 0.00001 0.00205 0.00132 0.00337 -1.57591 D7 1.70339 0.00011 0.00863 0.00610 0.01473 1.71812 D8 -2.78165 0.00015 0.00882 0.00592 0.01474 -2.76691 D9 -0.48806 0.00014 0.00865 0.00599 0.01464 -0.47342 D10 3.10805 0.00001 -0.00071 -0.00094 -0.00165 3.10640 D11 1.24922 0.00001 -0.00027 -0.00092 -0.00119 1.24802 D12 -1.02683 0.00001 -0.00086 -0.00080 -0.00166 -1.02849 D13 -0.94170 -0.00006 -0.00583 -0.00409 -0.00992 -0.95162 D14 0.95132 -0.00011 -0.00594 -0.00366 -0.00960 0.94172 D15 -3.07767 -0.00006 -0.00598 -0.00393 -0.00991 -3.08758 D16 -1.47135 0.00002 -0.00175 -0.00082 -0.00256 -1.47391 D17 2.99078 -0.00003 -0.00157 -0.00098 -0.00255 2.98822 D18 0.76632 -0.00003 -0.00119 -0.00095 -0.00214 0.76418 D19 -2.84409 -0.00015 -0.00723 -0.00441 -0.01164 -2.85573 D20 1.37054 -0.00012 -0.00666 -0.00492 -0.01158 1.35896 D21 -0.73602 -0.00006 -0.00658 -0.00501 -0.01158 -0.74760 D22 0.52713 0.00001 -0.01227 -0.00274 -0.01498 0.51215 D23 2.50631 0.00005 -0.00966 -0.00237 -0.01206 2.49426 D24 -1.63638 -0.00004 -0.00964 -0.00310 -0.01275 -1.64913 D25 2.49526 0.00022 0.04808 -0.00029 0.04784 2.54310 D26 0.52886 0.00024 0.04789 -0.00007 0.04774 0.57661 D27 -1.63169 0.00033 0.04633 0.00068 0.04704 -1.58465 D28 -2.70701 -0.00027 -0.00010 -0.00033 -0.00043 -2.70744 D29 -0.55125 0.00000 -0.00059 -0.00013 -0.00073 -0.55199 D30 1.51023 -0.00003 -0.00022 -0.00003 -0.00025 1.50997 D31 2.38013 0.00009 -0.00007 0.00018 0.00011 2.38024 D32 0.20940 -0.00000 0.00030 0.00029 0.00058 0.20998 D33 -1.83412 0.00005 0.00053 -0.00011 0.00041 -1.83370 D34 0.14894 -0.00003 -0.00064 -0.00093 -0.00158 0.14737 D35 -3.01261 -0.00001 -0.00074 -0.00056 -0.00131 -3.01393 D36 2.93922 0.00000 0.00204 0.00060 0.00265 2.94187 D37 -0.22234 0.00002 0.00194 0.00097 0.00292 -0.21943 D38 -2.90491 0.00018 0.00287 0.00185 0.00471 -2.90020 D39 1.33399 0.00025 0.00289 0.00175 0.00465 1.33865 D40 -0.79882 0.00003 0.00285 0.00171 0.00456 -0.79426 D41 0.21883 0.00013 0.00585 0.00184 0.00769 0.22652 D42 -1.82545 0.00020 0.00588 0.00174 0.00763 -1.81782 D43 2.32492 -0.00001 0.00584 0.00170 0.00754 2.33246 D44 -0.11501 0.00004 0.00205 -0.00101 0.00102 -0.11398 D45 3.02162 -0.00007 0.00188 -0.00046 0.00141 3.02302 D46 3.04398 0.00009 -0.00088 -0.00100 -0.00188 3.04210 D47 -0.10258 -0.00003 -0.00104 -0.00045 -0.00149 -0.10407 D48 -3.06831 0.00004 -0.00239 0.00036 -0.00204 -3.07034 D49 0.05494 0.00003 -0.00241 -0.00008 -0.00250 0.05244 D50 0.05455 -0.00001 0.00073 0.00035 0.00108 0.05563 D51 -3.10539 -0.00002 0.00070 -0.00009 0.00062 -3.10477 D52 -3.07192 -0.00007 0.00059 0.00090 0.00147 -3.07045 D53 0.07497 0.00005 0.00076 0.00031 0.00107 0.07604 D54 3.11815 -0.00001 -0.00032 0.00029 -0.00003 3.11812 D55 -0.00282 -0.00003 -0.00021 -0.00009 -0.00030 -0.00312 D56 1.02929 -0.00003 -0.00404 -0.00066 -0.00472 1.02457 D57 3.11195 0.00002 -0.00335 -0.00107 -0.00440 3.10755 D58 -1.02331 0.00002 -0.00485 -0.00016 -0.00501 -1.02831 D59 3.09401 -0.00005 -0.00496 0.00036 -0.00462 3.08939 D60 -1.10651 0.00000 -0.00427 -0.00005 -0.00429 -1.11081 D61 1.04142 -0.00000 -0.00577 0.00086 -0.00491 1.03651 D62 -1.05613 -0.00005 -0.00448 0.00039 -0.00411 -1.06024 D63 1.02653 -0.00000 -0.00379 -0.00002 -0.00378 1.02275 D64 -3.10872 -0.00001 -0.00529 0.00089 -0.00439 -3.11312 D65 2.71618 -0.00005 0.00472 0.00063 0.00538 2.72156 D66 0.66177 0.00003 0.00076 -0.00008 0.00069 0.66246 D67 -1.36877 0.00005 0.00266 0.00055 0.00325 -1.36552 D68 -1.47207 -0.00020 0.00502 0.00057 0.00558 -1.46649 D69 2.75670 -0.00012 0.00105 -0.00015 0.00090 2.75760 D70 0.72616 -0.00010 0.00295 0.00049 0.00346 0.72962 D71 0.63829 -0.00004 0.00480 0.00051 0.00530 0.64360 D72 -1.41612 0.00004 0.00083 -0.00021 0.00062 -1.41550 D73 2.83652 0.00006 0.00273 0.00043 0.00318 2.83970 D74 -1.81882 0.00025 -0.00292 0.00048 -0.00243 -1.82125 D75 0.21712 0.00006 -0.00012 -0.00032 -0.00046 0.21666 D76 2.31656 0.00008 -0.00113 -0.00067 -0.00176 2.31479 D77 2.36911 0.00011 -0.00383 0.00116 -0.00267 2.36644 D78 -1.87814 -0.00008 -0.00103 0.00036 -0.00069 -1.87883 D79 0.22130 -0.00005 -0.00204 0.00001 -0.00200 0.21930 D80 0.21520 0.00015 -0.00261 0.00044 -0.00217 0.21304 D81 2.25114 -0.00004 0.00019 -0.00036 -0.00019 2.25095 D82 -1.93261 -0.00001 -0.00083 -0.00071 -0.00150 -1.93411 D83 -0.62022 0.00017 -0.00077 0.00012 -0.00063 -0.62086 D84 -2.64461 -0.00015 -0.00205 0.00011 -0.00193 -2.64654 D85 1.53535 -0.00001 -0.00015 -0.00004 -0.00018 1.53517 D86 1.50282 0.00027 0.00101 0.00030 0.00134 1.50416 D87 -0.52157 -0.00005 -0.00026 0.00029 0.00004 -0.52152 D88 -2.62479 0.00008 0.00164 0.00014 0.00179 -2.62300 D89 -2.77758 0.00022 -0.00112 0.00060 -0.00052 -2.77810 D90 1.48122 -0.00010 -0.00239 0.00059 -0.00182 1.47941 D91 -0.62200 0.00004 -0.00049 0.00044 -0.00007 -0.62207 D92 3.11704 -0.00003 -0.00002 -0.00041 -0.00043 3.11661 D93 0.01061 -0.00001 -0.00006 -0.00031 -0.00038 0.01024 D94 -0.04584 -0.00001 -0.00014 -0.00002 -0.00016 -0.04599 D95 3.13092 0.00001 -0.00018 0.00008 -0.00010 3.13082 D96 0.01762 0.00002 -0.00014 -0.00012 -0.00026 0.01736 D97 3.12520 0.00000 -0.00010 -0.00022 -0.00031 3.12489 D98 -3.10492 0.00003 -0.00011 0.00034 0.00022 -3.10470 D99 0.00266 0.00001 -0.00007 0.00024 0.00017 0.00283 Item Value Threshold Converged? Maximum Force 0.000430 0.002500 YES RMS Force 0.000122 0.001667 YES Maximum Displacement 0.090404 0.010000 NO RMS Displacement 0.011904 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.948341 0.000000 3 O 1.624060 1.653227 0.000000 4 O 1.600398 3.100760 2.448477 0.000000 5 O 1.613422 3.435603 2.599675 2.490389 0.000000 6 O 4.089862 1.597017 2.489881 4.463467 4.737406 7 O 3.499543 1.595801 2.584771 2.906307 4.267507 8 O 7.212592 7.232756 7.756694 5.829732 6.968997 9 O 6.221781 6.803357 6.928653 4.667826 6.499080 10 O 4.090077 3.744789 4.283938 2.724502 4.272393 11 O 1.471181 4.159936 2.570888 2.659709 2.609110 12 O 3.502691 1.474643 2.623722 3.690959 3.277696 13 O 8.015335 6.987627 8.030000 6.752691 7.786777 14 N 8.782751 6.767379 8.221841 8.221402 8.189374 15 N 5.944995 4.804834 5.862012 4.873290 5.671248 16 N 8.111878 6.494000 7.810961 7.185358 7.686549 17 C 2.713014 4.220929 3.789762 1.439075 2.945910 18 C 5.450262 4.874679 5.621643 4.111457 5.413490 19 C 3.903368 4.538651 4.567337 2.356824 4.227769 20 C 5.830060 5.931146 6.384317 4.489772 5.587389 21 C 5.234307 5.929063 6.026205 3.776224 5.273296 22 C 7.373348 6.093388 7.249116 6.271457 7.059106 23 C 7.702110 5.868200 7.257507 7.010935 7.177727 24 C 5.390071 3.944783 5.121124 4.644033 4.965716 25 C 6.378080 4.575989 5.916280 5.837533 5.824315 26 H 2.160243 4.090645 3.092301 3.337243 0.971689 27 H 4.202554 2.172356 2.626754 4.544705 5.136900 28 H 3.477994 2.188040 2.998704 2.508634 4.083911 29 H 7.642358 7.278628 8.000671 6.278566 7.396670 30 H 7.026605 7.431190 7.691008 5.489617 7.167001 31 H 9.675171 7.644741 9.121451 9.024482 9.120503 32 H 8.784254 6.628570 8.104922 8.393519 8.163218 33 H 3.124150 5.124818 4.435011 2.081194 3.468153 34 H 2.894580 4.340773 4.000820 2.081595 2.494938 35 H 6.158114 5.419515 6.225429 4.725638 6.323286 36 H 4.176648 4.776896 4.731175 2.583511 4.855940 37 H 5.652827 5.873736 6.283054 4.528053 5.113419 38 H 5.314550 6.469023 6.351733 4.019696 5.192159 39 H 4.331874 3.056262 4.095194 3.711141 3.923516 40 H 6.301474 4.356145 5.704305 6.030918 5.660534 6 7 8 9 10 6 O 0.000000 7 O 2.496982 0.000000 8 O 8.659146 6.390514 0.000000 9 O 8.163125 5.732160 2.617199 0.000000 10 O 5.163824 2.867394 3.593063 3.239325 0.000000 11 O 4.984790 4.676832 8.338105 7.043349 5.360737 12 O 2.590172 2.627717 6.935041 7.018543 3.827781 13 O 8.143506 6.117314 2.682120 4.603844 4.050891 14 N 7.429746 6.721458 6.692160 8.459253 6.202025 15 N 6.054394 4.176491 3.253220 4.467017 2.363720 16 N 7.450308 6.004642 4.580293 6.428498 4.726710 17 C 5.710625 3.883822 4.739698 3.637391 2.410440 18 C 6.226553 3.976597 2.481509 3.039804 1.425141 19 C 5.979131 3.712034 3.617797 2.398574 1.458874 20 C 7.409161 5.197123 1.402063 2.419510 2.346818 21 C 7.407111 5.113184 2.407020 1.409806 2.407846 22 C 7.214881 5.406214 3.325610 5.081623 3.660296 23 C 6.725949 5.674503 5.450965 7.118058 4.876534 24 C 5.158848 3.733236 4.438327 5.460774 2.715380 25 C 5.526984 4.602415 5.436245 6.741507 4.061447 26 H 5.208345 5.091933 7.830979 7.370549 5.241980 27 H 0.971970 2.653582 9.020012 8.257064 5.462836 28 H 3.396744 0.986600 5.417955 4.808752 1.882863 29 H 8.623636 6.401335 0.990638 3.312857 3.782199 30 H 8.800494 6.360582 1.991023 0.978819 3.729879 31 H 8.274040 7.472870 6.964972 8.855454 6.845536 32 H 7.141486 6.780797 7.489336 9.124865 6.622777 33 H 6.540110 4.779725 5.194160 3.719770 3.366851 34 H 5.905834 4.300800 4.671935 4.145109 2.689852 35 H 6.622380 4.264527 2.613230 2.912940 2.086109 36 H 6.050859 3.706004 4.206338 2.379900 2.077847 37 H 7.410286 5.429534 2.082351 3.343155 2.727290 38 H 7.998743 5.846961 2.921574 2.076965 3.247843 39 H 4.421761 3.053178 4.795130 5.380691 2.334398 40 H 5.152205 4.732144 6.398777 7.573566 4.688373 11 12 13 14 15 11 O 0.000000 12 O 4.853524 0.000000 13 O 9.354030 6.545173 0.000000 14 N 10.249878 5.737937 4.574002 0.000000 15 N 7.354734 4.277288 2.286802 4.053688 0.000000 16 N 9.562890 5.729058 2.289476 2.285917 2.385678 17 C 3.624788 4.456230 6.118464 8.143941 4.491364 18 C 6.738022 4.697505 2.656252 5.513410 1.467367 19 C 4.906346 4.799280 4.917047 7.558322 3.607288 20 C 6.994766 5.653668 3.063436 6.362451 2.537101 21 C 6.174734 5.962865 4.408360 7.723206 3.731286 22 C 8.779664 5.510130 1.241161 3.536695 1.428453 23 C 9.173029 4.923746 3.477347 1.356355 2.697609 24 C 6.854991 3.133159 3.528814 3.621359 1.362672 25 C 7.847346 3.530704 4.025267 2.414842 2.363369 26 H 2.676427 3.890491 8.687919 8.859264 6.568451 27 H 4.888643 3.426302 8.609984 8.228059 6.600259 28 H 4.745751 2.825925 5.322843 6.429788 3.406912 29 H 8.855786 6.920918 1.742503 5.982931 2.864800 30 H 7.918580 7.514092 4.116931 8.269594 4.438764 31 H 11.145257 6.684238 4.637193 1.010057 4.596591 32 H 10.231529 5.536533 5.477506 1.007794 4.661436 33 H 3.610646 5.456551 6.901198 9.193278 5.464379 34 H 3.921855 4.218631 6.025086 7.709598 4.307401 35 H 7.382958 5.428678 2.445747 5.845758 2.075721 36 H 4.996595 5.326935 5.410529 8.229278 4.284789 37 H 6.849303 5.367551 3.515876 6.118697 2.656773 38 H 6.112648 6.431345 5.219773 8.388977 4.530424 39 H 5.800867 2.261042 4.380762 4.536506 2.098145 40 H 7.742043 3.129594 5.107371 2.715650 3.343771 16 17 18 19 20 16 N 0.000000 17 C 6.854864 0.000000 18 C 3.688499 3.530232 0.000000 19 C 5.969786 1.517062 2.351251 0.000000 20 C 4.466309 3.443458 1.543182 2.422365 0.000000 21 C 5.880597 2.576714 2.396272 1.538294 1.545706 22 C 1.350679 5.806828 2.452749 4.787989 3.205579 23 C 1.328400 6.864376 4.159133 6.218550 5.041815 24 C 2.771283 4.537965 2.490942 4.053423 3.498310 25 C 2.426100 5.826889 3.729828 5.412484 4.678090 26 H 8.502743 3.788911 6.360832 5.145887 6.467590 27 H 8.100433 5.881873 6.599816 6.132824 7.782163 28 H 5.444309 3.177891 3.035954 2.806711 4.217663 29 H 3.785313 5.337548 2.442234 4.141651 1.931981 30 H 6.132682 4.410542 3.144072 3.151644 2.336637 31 H 2.442518 8.889040 6.011798 8.184706 6.823526 32 H 3.205816 8.452932 6.117547 8.004250 7.025567 33 H 7.825619 1.095299 4.379723 2.153280 4.043053 34 H 6.561992 1.093666 3.601955 2.175254 3.343133 35 H 3.853764 4.231330 1.095416 2.838268 2.172691 36 H 6.588113 2.147244 2.960407 1.094244 3.220177 37 H 4.473472 3.445985 2.157959 2.873391 1.101696 38 H 6.631043 2.625298 3.338514 2.199505 2.202543 39 H 3.851127 3.766059 2.687647 3.570777 3.618610 40 H 3.409725 6.192869 4.607267 6.005851 5.533863 21 22 23 24 25 21 C 0.000000 22 C 4.594145 0.000000 23 C 6.377207 2.321784 0.000000 24 C 4.517133 2.428797 2.376216 0.000000 25 C 5.823766 2.788264 1.429988 1.359661 0.000000 26 H 6.135772 7.935538 7.921552 5.795598 6.548247 27 H 7.618894 7.770123 7.475329 5.841633 6.319931 28 H 4.152697 4.691154 5.263238 3.165764 4.242014 29 H 3.171484 2.568036 4.791721 4.150308 4.992473 30 H 1.908717 4.790142 6.963623 5.577762 6.771168 31 H 8.235832 3.790934 2.031097 4.403026 3.314333 32 H 8.314537 4.370769 2.064486 3.965313 2.629048 33 H 2.861225 6.717667 7.902882 5.603032 6.897935 34 H 2.850143 5.612088 6.478153 4.201647 5.403168 35 H 2.798369 2.586485 4.536434 3.239087 4.342977 36 H 2.157502 5.385020 6.894643 4.793008 6.135470 37 H 2.187399 3.400809 4.853935 3.291218 4.376070 38 H 1.100955 5.393110 7.069679 5.184600 6.457778 39 H 4.316629 3.395013 3.381451 1.080794 2.134955 40 H 6.569822 3.870708 2.215670 2.119931 1.082527 26 27 28 29 30 26 H 0.000000 27 H 5.598585 0.000000 28 H 4.998508 3.616763 0.000000 29 H 8.281007 9.023224 5.470199 0.000000 30 H 8.040889 8.954232 5.411712 2.673357 0.000000 31 H 9.814509 9.035129 7.155238 6.163258 8.574192 32 H 8.763704 7.985844 6.617055 6.836511 9.013573 33 H 4.145125 6.610225 4.130021 5.918702 4.555102 34 H 3.303924 6.234480 3.596403 5.257497 4.758527 35 H 7.286613 6.895191 3.386518 2.398222 2.920001 36 H 5.752801 6.036884 2.914995 4.689685 3.270476 37 H 5.923736 7.883461 4.492827 2.546752 3.296294 38 H 5.951872 8.223765 4.919935 3.824325 2.488353 39 H 4.765622 5.096722 2.518646 4.710055 5.673724 40 H 6.274938 6.032098 4.555729 6.020062 7.681702 31 32 33 34 35 31 H 0.000000 32 H 1.734368 0.000000 33 H 9.919517 9.524332 0.000000 34 H 8.491467 7.992002 1.790657 0.000000 35 H 6.207221 6.513382 4.979676 4.501753 0.000000 36 H 8.814260 8.675404 2.477723 3.071100 3.082435 37 H 6.661422 6.718977 4.088501 2.997445 3.051415 38 H 8.933617 8.956318 2.599543 2.707063 3.860556 39 H 5.384692 4.724765 4.854119 3.423842 3.551495 40 H 3.713456 2.513137 7.270404 5.707806 5.277252 36 37 38 39 40 36 H 0.000000 37 H 3.863335 0.000000 38 H 2.858073 2.415798 0.000000 39 H 4.327416 3.348350 4.896350 0.000000 40 H 6.733015 5.128922 7.132171 2.468381 0.000000 Framework group C1[X(C9H15N3O11P2)] Deg. of freedom 114 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.568776 0.403852 0.590030 2 15 0 2.155250 -1.860819 -0.661340 3 8 0 3.494665 -0.980949 -0.255195 4 8 0 2.359781 1.183824 -0.110861 5 8 0 2.952648 0.094450 2.048724 6 8 0 2.837497 -3.026517 -1.513483 7 8 0 1.403549 -0.999046 -1.774387 8 8 0 -3.191454 2.905673 0.341691 9 8 0 -1.236172 4.027937 -0.987641 10 8 0 -0.316423 0.950774 -0.565320 11 8 0 4.919315 0.987281 0.584988 12 8 0 1.366799 -2.318578 0.497701 13 8 0 -4.357533 0.669495 -0.571292 14 7 0 -4.195991 -3.695793 0.785049 15 7 0 -2.311504 -0.202918 -0.040135 16 7 0 -4.290675 -1.531536 0.055363 17 6 0 1.482081 2.136121 0.516603 18 6 0 -1.733691 1.072648 -0.478573 19 6 0 0.289340 2.268982 -0.411404 20 6 0 -1.959279 2.253195 0.489327 21 6 0 -0.818127 3.214194 0.085025 22 6 0 -3.725119 -0.331837 -0.199986 23 6 0 -3.552313 -2.530187 0.526705 24 6 0 -1.568543 -1.223190 0.473607 25 6 0 -2.150933 -2.411580 0.785423 26 1 0 3.658673 -0.070776 2.695570 27 1 0 3.389366 -2.695893 -2.242081 28 1 0 0.808747 -0.304365 -1.404241 29 1 0 -3.830604 2.225439 0.009827 30 1 0 -2.194107 4.162017 -0.837746 31 1 0 -5.156888 -3.774722 0.483947 32 1 0 -3.681485 -4.540401 0.978874 33 1 0 1.992044 3.100847 0.611052 34 1 0 1.189208 1.773905 1.506112 35 1 0 -2.168686 1.308311 -1.455905 36 1 0 0.627130 2.604956 -1.396487 37 1 0 -1.806004 1.888974 1.517716 38 1 0 -0.483108 3.825261 0.937353 39 1 0 -0.508326 -1.059753 0.605307 40 1 0 -1.551049 -3.222373 1.178638 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2617424 0.1438797 0.1034254 413 basis functions, 808 primitive gaussians, 413 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2954.1883093583 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -2026.58268242 A.U. after 10 cycles Convg = 0.8932D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001002094 RMS 0.000190992 Step number 40 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-2.67D-02 RLast= 9.87D-02 DXMaxT set to 1.36D-01 Eigenvalues --- 0.00234 0.00364 0.00570 0.00999 0.01262 Eigenvalues --- 0.01477 0.01696 0.01832 0.02336 0.02581 Eigenvalues --- 0.02604 0.02628 0.02874 0.02883 0.03218 Eigenvalues --- 0.03250 0.03448 0.03669 0.03956 0.04067 Eigenvalues --- 0.04413 0.04996 0.05215 0.05455 0.05509 Eigenvalues --- 0.05656 0.05743 0.05795 0.06057 0.06529 Eigenvalues --- 0.06922 0.07181 0.07251 0.07917 0.09184 Eigenvalues --- 0.11130 0.11390 0.11622 0.12772 0.13870 Eigenvalues --- 0.14358 0.14541 0.14851 0.15419 0.15610 Eigenvalues --- 0.15758 0.15985 0.16000 0.16002 0.16038 Eigenvalues --- 0.16114 0.16238 0.16410 0.17729 0.17940 Eigenvalues --- 0.18366 0.19484 0.19807 0.21073 0.21609 Eigenvalues --- 0.21916 0.22084 0.22573 0.23312 0.24773 Eigenvalues --- 0.24998 0.25279 0.26042 0.27326 0.27902 Eigenvalues --- 0.28394 0.29818 0.30008 0.33768 0.34060 Eigenvalues --- 0.34264 0.34301 0.34358 0.34650 0.36079 Eigenvalues --- 0.38445 0.41080 0.42698 0.44146 0.46166 Eigenvalues --- 0.47822 0.49196 0.49523 0.50708 0.51394 Eigenvalues --- 0.52305 0.52983 0.53536 0.56205 0.57548 Eigenvalues --- 0.61081 0.61337 0.62833 0.66005 0.67289 Eigenvalues --- 0.72612 0.75195 0.77134 0.86652 0.89520 Eigenvalues --- 0.92347 0.95598 0.97025 0.98469 0.99924 Eigenvalues --- 1.00014 1.05334 1.36516 1.760081000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: -0.112 < 0.500 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 0.88707 -0.08598 0.87161 -0.62481 -0.26453 DIIS coeff's: 0.32663 -0.31942 0.17402 0.02584 0.00280 DIIS coeff's: 0.03532 -0.10074 0.07219 Cosine: 0.508 > 0.500 Length: 0.870 GDIIS step was calculated using 13 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.00624140 RMS(Int)= 0.00002339 Iteration 2 RMS(Cart)= 0.00003239 RMS(Int)= 0.00001193 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001193 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.06903 -0.00012 -0.00007 -0.00020 -0.00027 3.06876 R2 3.02431 0.00036 -0.00005 0.00021 0.00016 3.02448 R3 3.04893 -0.00004 0.00010 0.00007 0.00017 3.04910 R4 2.78013 0.00006 0.00001 0.00004 0.00005 2.78018 R5 3.12415 -0.00038 0.00036 -0.00005 0.00031 3.12446 R6 3.01792 -0.00016 0.00009 -0.00005 0.00004 3.01797 R7 3.01563 0.00016 -0.00003 0.00029 0.00025 3.01588 R8 2.78667 0.00014 -0.00007 0.00003 -0.00004 2.78663 R9 2.71946 0.00002 0.00019 0.00003 0.00022 2.71968 R10 1.83623 0.00020 -0.00009 0.00008 -0.00001 1.83621 R11 1.83676 0.00018 -0.00004 0.00005 0.00001 1.83677 R12 1.86440 0.00049 -0.00059 0.00012 -0.00047 1.86393 R13 2.64951 0.00002 0.00040 -0.00001 0.00039 2.64991 R14 1.87203 -0.00009 0.00009 -0.00015 -0.00006 1.87198 R15 2.66415 -0.00064 0.00019 -0.00073 -0.00054 2.66361 R16 1.84970 0.00000 0.00061 -0.00030 0.00031 1.85001 R17 2.69313 0.00013 -0.00021 0.00009 -0.00014 2.69299 R18 2.75687 -0.00000 -0.00002 -0.00043 -0.00046 2.75641 R19 2.34545 -0.00007 -0.00002 -0.00001 -0.00003 2.34543 R20 2.56314 0.00020 -0.00014 0.00003 -0.00010 2.56304 R21 1.90873 0.00017 -0.00010 0.00007 -0.00003 1.90870 R22 1.90445 0.00015 -0.00008 0.00005 -0.00003 1.90442 R23 2.77292 0.00046 -0.00015 0.00012 -0.00004 2.77289 R24 2.69939 0.00019 0.00009 0.00016 0.00024 2.69963 R25 2.57508 0.00014 -0.00008 -0.00002 -0.00010 2.57498 R26 2.55241 0.00025 -0.00021 0.00007 -0.00013 2.55228 R27 2.51031 -0.00007 0.00011 -0.00000 0.00010 2.51042 R28 2.86683 0.00003 0.00008 -0.00001 0.00007 2.86690 R29 2.06981 -0.00000 -0.00003 0.00000 -0.00003 2.06979 R30 2.06673 0.00001 -0.00002 0.00003 0.00000 2.06673 R31 2.91619 0.00029 0.00015 -0.00021 -0.00007 2.91612 R32 2.07004 -0.00004 0.00002 -0.00009 -0.00006 2.06997 R33 2.90695 -0.00048 0.00026 -0.00022 0.00005 2.90701 R34 2.06782 0.00003 -0.00004 0.00012 0.00008 2.06790 R35 2.92096 -0.00055 0.00080 -0.00074 0.00007 2.92103 R36 2.08190 0.00000 -0.00029 0.00012 -0.00017 2.08173 R37 2.08050 0.00020 -0.00009 0.00017 0.00008 2.08059 R38 2.70229 0.00007 -0.00017 0.00008 -0.00008 2.70220 R39 2.56939 -0.00002 0.00004 0.00002 0.00006 2.56945 R40 2.04241 0.00015 -0.00012 0.00016 0.00004 2.04245 R41 2.04568 0.00016 -0.00010 0.00010 -0.00001 2.04567 A1 1.72457 0.00017 0.00046 -0.00057 -0.00011 1.72445 A2 1.86459 0.00003 -0.00019 -0.00019 -0.00038 1.86421 A3 1.95871 -0.00010 0.00010 0.00052 0.00062 1.95932 A4 1.77310 -0.00006 0.00002 0.00060 0.00062 1.77372 A5 2.09291 -0.00004 -0.00007 0.00002 -0.00005 2.09286 A6 2.01497 0.00003 -0.00025 -0.00042 -0.00066 2.01430 A7 1.74513 0.00003 -0.00005 0.00010 0.00004 1.74517 A8 1.83960 -0.00005 0.00046 -0.00022 0.00023 1.83983 A9 1.98811 -0.00004 0.00013 -0.00010 0.00003 1.98814 A10 1.79594 0.00000 -0.00041 0.00025 -0.00016 1.79578 A11 2.00558 -0.00002 -0.00023 0.00022 -0.00001 2.00558 A12 2.05329 0.00007 0.00008 -0.00020 -0.00012 2.05317 A13 2.23780 0.00057 -0.00089 0.00041 -0.00047 2.23732 A14 2.20470 0.00014 -0.00065 0.00004 -0.00061 2.20409 A15 1.93584 0.00000 -0.00028 -0.00049 -0.00077 1.93507 A16 1.97605 0.00002 -0.00001 -0.00000 -0.00001 1.97603 A17 1.98510 0.00002 -0.00015 -0.00015 -0.00030 1.98479 A18 1.85744 0.00023 -0.00003 0.00013 0.00010 1.85754 A19 1.82632 -0.00100 -0.00077 -0.00031 -0.00109 1.82523 A20 1.90629 0.00003 -0.00006 0.00010 0.00006 1.90636 A21 2.05087 -0.00001 0.00004 0.00022 0.00022 2.05109 A22 2.11130 0.00002 0.00009 0.00019 0.00024 2.11154 A23 2.06863 0.00000 0.00008 0.00022 0.00026 2.06889 A24 2.02050 0.00053 0.00022 0.00002 0.00024 2.02075 A25 2.15174 -0.00035 -0.00016 -0.00004 -0.00020 2.15154 A26 2.11084 -0.00018 -0.00005 0.00001 -0.00004 2.11080 A27 2.09680 0.00001 0.00014 -0.00014 -0.00001 2.09679 A28 1.84497 0.00006 -0.00029 -0.00018 -0.00047 1.84450 A29 1.91398 -0.00005 -0.00013 0.00051 0.00038 1.91436 A30 1.91628 -0.00001 0.00022 -0.00074 -0.00052 1.91577 A31 1.91949 -0.00005 -0.00026 0.00028 0.00002 1.91951 A32 1.95187 0.00004 0.00035 0.00011 0.00046 1.95233 A33 1.91598 -0.00001 0.00008 0.00003 0.00011 1.91610 A34 1.91288 -0.00014 0.00004 -0.00002 0.00002 1.91290 A35 1.82242 -0.00018 -0.00015 0.00016 0.00001 1.82243 A36 1.93799 -0.00005 -0.00022 0.00035 0.00013 1.93813 A37 2.00429 0.00048 -0.00053 0.00050 -0.00003 2.00426 A38 1.87258 -0.00011 0.00042 -0.00054 -0.00012 1.87247 A39 1.91449 -0.00001 0.00040 -0.00041 -0.00001 1.91448 A40 1.88795 0.00022 0.00031 -0.00034 -0.00004 1.88791 A41 1.86536 -0.00014 0.00037 -0.00037 0.00001 1.86537 A42 1.88666 -0.00004 -0.00039 0.00068 0.00028 1.88694 A43 2.00692 -0.00007 -0.00002 -0.00014 -0.00017 2.00675 A44 1.91227 -0.00007 -0.00017 0.00001 -0.00016 1.91211 A45 1.90086 0.00009 -0.00011 0.00022 0.00011 1.90097 A46 2.00252 0.00043 -0.00014 0.00015 0.00002 2.00254 A47 1.90916 -0.00040 -0.00093 0.00047 -0.00047 1.90869 A48 1.95456 -0.00001 -0.00008 0.00001 -0.00010 1.95446 A49 1.77587 -0.00010 0.00011 -0.00042 -0.00021 1.77566 A50 1.88833 0.00004 -0.00022 0.00066 0.00046 1.88879 A51 1.92515 0.00003 0.00125 -0.00097 0.00032 1.92548 A52 1.89927 -0.00006 0.00009 -0.00026 -0.00020 1.89907 A53 1.91660 -0.00047 0.00006 -0.00058 -0.00050 1.91610 A54 1.93789 0.00036 0.00023 0.00019 0.00043 1.93832 A55 1.80688 0.00037 -0.00063 0.00049 -0.00011 1.80677 A56 1.95175 -0.00012 -0.00064 0.00078 0.00012 1.95187 A57 1.94683 -0.00011 0.00085 -0.00061 0.00020 1.94703 A58 2.05433 0.00024 -0.00017 0.00010 -0.00006 2.05426 A59 2.16493 -0.00028 0.00019 -0.00012 0.00007 2.16501 A60 2.06392 0.00004 -0.00003 0.00002 -0.00001 2.06390 A61 2.03740 0.00002 -0.00001 -0.00007 -0.00008 2.03732 A62 2.09658 -0.00001 0.00010 -0.00002 0.00008 2.09665 A63 2.14903 -0.00001 -0.00009 0.00009 0.00000 2.14903 A64 2.10289 0.00012 0.00007 -0.00007 -0.00001 2.10288 A65 2.05733 -0.00010 0.00022 -0.00019 0.00003 2.05736 A66 2.12281 -0.00002 -0.00028 0.00025 -0.00002 2.12279 A67 2.03842 0.00002 0.00001 0.00002 0.00002 2.03845 A68 2.14917 -0.00003 0.00010 -0.00008 0.00002 2.14918 A69 2.09506 0.00000 -0.00011 0.00006 -0.00005 2.09501 D1 -0.77441 -0.00003 0.00425 0.00388 0.00814 -0.76627 D2 1.05870 -0.00003 0.00439 0.00428 0.00867 1.06737 D3 -2.99938 -0.00004 0.00400 0.00396 0.00796 -2.99142 D4 2.57695 0.00007 0.00204 0.00128 0.00333 2.58028 D5 0.66886 0.00001 0.00212 0.00149 0.00361 0.67247 D6 -1.57591 0.00005 0.00249 0.00151 0.00400 -1.57191 D7 1.71812 0.00003 0.00318 0.00662 0.00980 1.72792 D8 -2.76691 0.00020 0.00364 0.00616 0.00980 -2.75711 D9 -0.47342 0.00011 0.00339 0.00639 0.00977 -0.46365 D10 3.10640 0.00007 -0.00128 -0.00004 -0.00132 3.10508 D11 1.24802 0.00007 -0.00095 -0.00028 -0.00123 1.24679 D12 -1.02849 0.00005 -0.00153 0.00025 -0.00128 -1.02977 D13 -0.95162 -0.00006 -0.00249 -0.00414 -0.00663 -0.95825 D14 0.94172 -0.00010 -0.00213 -0.00428 -0.00641 0.93531 D15 -3.08758 -0.00002 -0.00250 -0.00420 -0.00669 -3.09427 D16 -1.47391 0.00000 0.00014 -0.00167 -0.00152 -1.47543 D17 2.98822 -0.00002 0.00021 -0.00179 -0.00159 2.98663 D18 0.76418 -0.00004 0.00079 -0.00216 -0.00137 0.76281 D19 -2.85573 -0.00016 -0.00511 -0.00519 -0.01031 -2.86604 D20 1.35896 -0.00012 -0.00458 -0.00568 -0.01026 1.34870 D21 -0.74760 -0.00008 -0.00474 -0.00558 -0.01032 -0.75792 D22 0.51215 0.00022 0.00294 -0.00184 0.00112 0.51327 D23 2.49426 0.00008 0.00254 -0.00197 0.00055 2.49481 D24 -1.64913 -0.00016 0.00342 -0.00286 0.00056 -1.64857 D25 2.54310 -0.00026 -0.01006 0.00154 -0.00849 2.53461 D26 0.57661 -0.00043 -0.00936 0.00141 -0.00799 0.56862 D27 -1.58465 -0.00021 -0.01067 0.00246 -0.00819 -1.59284 D28 -2.70744 -0.00042 0.00021 -0.00022 -0.00002 -2.70746 D29 -0.55199 -0.00004 -0.00048 0.00046 -0.00003 -0.55202 D30 1.50997 -0.00017 -0.00021 0.00024 0.00003 1.51000 D31 2.38024 0.00010 0.00095 -0.00150 -0.00055 2.37968 D32 0.20998 0.00014 0.00057 -0.00090 -0.00033 0.20965 D33 -1.83370 0.00012 0.00070 -0.00130 -0.00061 -1.83431 D34 0.14737 -0.00003 0.00018 -0.00096 -0.00079 0.14658 D35 -3.01393 -0.00001 0.00013 -0.00092 -0.00079 -3.01472 D36 2.94187 -0.00000 0.00050 0.00109 0.00159 2.94346 D37 -0.21943 0.00001 0.00046 0.00112 0.00158 -0.21784 D38 -2.90020 0.00024 -0.00084 0.00159 0.00075 -2.89945 D39 1.33865 0.00026 -0.00036 0.00109 0.00074 1.33939 D40 -0.79426 0.00004 -0.00083 0.00168 0.00085 -0.79341 D41 0.22652 0.00018 -0.00046 0.00143 0.00097 0.22749 D42 -1.81782 0.00020 0.00002 0.00093 0.00095 -1.81686 D43 2.33246 -0.00003 -0.00045 0.00152 0.00107 2.33353 D44 -0.11398 0.00005 0.00057 -0.00127 -0.00070 -0.11469 D45 3.02302 -0.00010 0.00069 -0.00099 -0.00031 3.02272 D46 3.04210 0.00012 0.00020 -0.00111 -0.00091 3.04119 D47 -0.10407 -0.00003 0.00032 -0.00083 -0.00052 -0.10459 D48 -3.07034 0.00005 -0.00048 0.00052 0.00004 -3.07030 D49 0.05244 0.00005 0.00008 0.00016 0.00024 0.05268 D50 0.05563 -0.00001 -0.00008 0.00035 0.00027 0.05590 D51 -3.10477 -0.00002 0.00048 -0.00001 0.00047 -3.10430 D52 -3.07045 -0.00010 -0.00019 0.00098 0.00079 -3.06966 D53 0.07604 0.00006 -0.00031 0.00068 0.00036 0.07640 D54 3.11812 -0.00001 0.00007 -0.00006 0.00001 3.11813 D55 -0.00312 -0.00003 0.00011 -0.00009 0.00002 -0.00310 D56 1.02457 0.00008 -0.00196 -0.00090 -0.00287 1.02169 D57 3.10755 0.00002 -0.00129 -0.00171 -0.00300 3.10456 D58 -1.02831 0.00004 -0.00158 -0.00152 -0.00310 -1.03141 D59 3.08939 0.00004 -0.00241 -0.00026 -0.00268 3.08671 D60 -1.11081 -0.00002 -0.00174 -0.00107 -0.00280 -1.11361 D61 1.03651 -0.00000 -0.00202 -0.00088 -0.00290 1.03361 D62 -1.06024 0.00002 -0.00225 0.00005 -0.00221 -1.06245 D63 1.02275 -0.00004 -0.00158 -0.00077 -0.00233 1.02042 D64 -3.11312 -0.00002 -0.00186 -0.00057 -0.00243 -3.11555 D65 2.72156 -0.00039 -0.00077 0.00035 -0.00041 2.72115 D66 0.66246 -0.00006 0.00030 -0.00002 0.00029 0.66275 D67 -1.36552 -0.00006 -0.00118 0.00101 -0.00015 -1.36568 D68 -1.46649 -0.00042 -0.00110 0.00072 -0.00039 -1.46687 D69 2.75760 -0.00008 -0.00003 0.00035 0.00031 2.75791 D70 0.72962 -0.00008 -0.00151 0.00137 -0.00013 0.72948 D71 0.64360 -0.00023 -0.00062 0.00006 -0.00056 0.64303 D72 -1.41550 0.00011 0.00045 -0.00031 0.00013 -1.41537 D73 2.83970 0.00010 -0.00104 0.00072 -0.00031 2.83939 D74 -1.82125 0.00034 -0.00026 0.00149 0.00123 -1.82002 D75 0.21666 -0.00003 -0.00043 0.00096 0.00051 0.21717 D76 2.31479 0.00000 -0.00019 0.00092 0.00075 2.31554 D77 2.36644 0.00021 -0.00089 0.00227 0.00138 2.36782 D78 -1.87883 -0.00016 -0.00106 0.00174 0.00066 -1.87817 D79 0.21930 -0.00013 -0.00082 0.00170 0.00089 0.22019 D80 0.21304 0.00028 -0.00057 0.00219 0.00163 0.21466 D81 2.25095 -0.00010 -0.00074 0.00166 0.00091 2.25185 D82 -1.93411 -0.00007 -0.00050 0.00162 0.00114 -1.93297 D83 -0.62086 -0.00036 0.00041 -0.00107 -0.00065 -0.62151 D84 -2.64654 -0.00028 0.00063 -0.00077 -0.00013 -2.64667 D85 1.53517 -0.00030 0.00135 -0.00167 -0.00031 1.53486 D86 1.50416 -0.00010 -0.00007 -0.00091 -0.00097 1.50319 D87 -0.52152 -0.00002 0.00015 -0.00061 -0.00045 -0.52197 D88 -2.62300 -0.00004 0.00087 -0.00151 -0.00063 -2.62363 D89 -2.77810 -0.00010 0.00034 -0.00076 -0.00042 -2.77852 D90 1.47941 -0.00002 0.00056 -0.00046 0.00009 1.47950 D91 -0.62207 -0.00004 0.00129 -0.00136 -0.00009 -0.62216 D92 3.11661 -0.00003 0.00017 -0.00042 -0.00026 3.11635 D93 0.01024 -0.00001 0.00005 -0.00012 -0.00008 0.01016 D94 -0.04599 -0.00001 0.00012 -0.00039 -0.00027 -0.04626 D95 3.13082 0.00001 0.00000 -0.00009 -0.00009 3.13073 D96 0.01736 0.00003 -0.00013 0.00023 0.00011 0.01746 D97 3.12489 0.00001 -0.00001 -0.00006 -0.00007 3.12482 D98 -3.10470 0.00003 -0.00071 0.00061 -0.00010 -3.10481 D99 0.00283 0.00001 -0.00059 0.00032 -0.00028 0.00255 Item Value Threshold Converged? Maximum Force 0.001002 0.002500 YES RMS Force 0.000191 0.001667 YES Maximum Displacement 0.047060 0.010000 NO RMS Displacement 0.006231 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.948022 0.000000 3 O 1.623915 1.653393 0.000000 4 O 1.600484 3.096288 2.448312 0.000000 5 O 1.613512 3.439090 2.599264 2.491152 0.000000 6 O 4.089772 1.597039 2.490074 4.461396 4.738632 7 O 3.498860 1.595934 2.585237 2.903227 4.273436 8 O 7.214538 7.235883 7.760433 5.828200 6.977606 9 O 6.221839 6.807091 6.932677 4.668249 6.503530 10 O 4.093644 3.749167 4.289388 2.722167 4.284218 11 O 1.471207 4.159778 2.571315 2.659767 2.608662 12 O 3.502825 1.474622 2.623875 3.683124 3.282592 13 O 8.019649 6.992827 8.035632 6.750385 7.800809 14 N 8.788266 6.767838 8.224625 8.216436 8.206693 15 N 5.949703 4.808413 5.866811 4.869772 5.686442 16 N 8.117021 6.497050 7.815335 7.181426 7.703050 17 C 2.712773 4.219375 3.790422 1.439190 2.947677 18 C 5.453766 4.879293 5.626892 4.109025 5.425796 19 C 3.904417 4.541336 4.571168 2.356521 4.233876 20 C 5.832060 5.933090 6.387425 4.487798 5.596175 21 C 5.234926 5.931274 6.029286 3.775936 5.278481 22 C 7.378177 6.097519 7.254183 6.268293 7.074553 23 C 7.707521 5.869540 7.260910 7.006275 7.194838 24 C 5.395386 3.946187 5.124863 4.639458 4.982324 25 C 6.383664 4.576107 5.919194 5.832583 5.841556 26 H 2.159797 4.100707 3.095862 3.336052 0.971682 27 H 4.204990 2.172373 2.629910 4.545625 5.140143 28 H 3.478021 2.187776 2.999575 2.504825 4.092069 29 H 7.645398 7.283066 8.005544 6.276997 7.407408 30 H 7.025276 7.430269 7.691770 5.487492 7.170893 31 H 9.680711 7.646259 9.124835 9.019825 9.137801 32 H 8.789962 6.628424 8.107367 8.388428 8.180409 33 H 3.119858 5.121718 4.432959 2.081557 3.463948 34 H 2.896842 4.338848 4.001548 2.081331 2.499560 35 H 6.161629 5.426806 6.232319 4.724096 6.335379 36 H 4.176648 4.781874 4.736258 2.584438 4.860442 37 H 5.655231 5.873441 6.284769 4.525661 5.122493 38 H 5.314358 6.469504 6.353307 4.019897 5.194630 39 H 4.337291 3.056545 4.098594 3.706269 3.940010 40 H 6.307132 4.354070 5.706000 6.025531 5.677686 6 7 8 9 10 6 O 0.000000 7 O 2.496947 0.000000 8 O 8.663222 6.397327 0.000000 9 O 8.169294 5.739710 2.616271 0.000000 10 O 5.168568 2.873173 3.593102 3.238128 0.000000 11 O 4.985342 4.673012 8.336727 7.038029 5.360593 12 O 2.590168 2.627720 6.934160 7.017623 3.829445 13 O 8.148810 6.123811 2.683332 4.603049 4.051125 14 N 7.426647 6.719642 6.692960 8.457905 6.201685 15 N 6.057085 4.180290 3.253500 4.465591 2.363666 16 N 7.451640 6.006841 4.581402 6.427352 4.726570 17 C 5.710544 3.885259 4.739275 3.637455 2.410240 18 C 6.231544 3.983101 2.481659 3.038361 1.425068 19 C 5.983373 3.717658 3.617736 2.398196 1.458631 20 C 7.411741 5.202576 1.402270 2.418889 2.346743 21 C 7.410869 5.119321 2.406813 1.409521 2.407688 22 C 7.218193 5.410592 3.326666 5.080565 3.660381 23 C 6.724492 5.674061 5.451684 7.116741 4.876296 24 C 5.158227 3.733363 4.438144 5.459192 2.715226 25 C 5.523949 4.600453 5.436345 6.740010 4.061246 26 H 5.216603 5.100755 7.838001 7.369966 5.253595 27 H 0.971976 2.650767 9.023654 8.263641 5.466516 28 H 3.396288 0.986349 5.424828 4.815600 1.888935 29 H 8.628867 6.408892 0.990608 3.312031 3.782662 30 H 8.801402 6.362981 1.986523 0.978984 3.723762 31 H 8.272462 7.472283 6.966043 8.854309 6.845344 32 H 7.137164 6.777948 7.489916 9.123604 6.622663 33 H 6.538657 4.780091 5.195195 3.720998 3.366568 34 H 5.904553 4.302259 4.671056 4.144397 2.691092 35 H 6.630950 4.273720 2.613137 2.911167 2.086112 36 H 6.058365 3.713845 4.206712 2.379871 2.077874 37 H 7.409901 5.432886 2.082393 3.342751 2.727610 38 H 8.000628 5.851863 2.921351 2.077055 3.248010 39 H 4.420227 3.052087 4.794471 5.379045 2.334361 40 H 5.145877 4.727570 6.398666 7.571986 4.688106 11 12 13 14 15 11 O 0.000000 12 O 4.855688 0.000000 13 O 9.355227 6.548622 0.000000 14 N 10.255916 5.741159 4.573898 0.000000 15 N 7.357341 4.279945 2.286862 4.053638 0.000000 16 N 9.566685 5.732770 2.289446 2.285861 2.385722 17 C 3.622840 4.450599 6.118552 8.143112 4.490869 18 C 6.738048 4.699509 2.656643 5.513347 1.467348 19 C 4.903153 4.797949 4.917392 7.557874 3.607054 20 C 6.994014 5.651597 3.064254 6.362590 2.537030 21 C 6.171490 5.960530 4.408903 7.723206 3.731160 22 C 8.782256 5.513578 1.241147 3.536574 1.428582 23 C 9.178254 4.926982 3.477333 1.356300 2.697617 24 C 6.859683 3.135134 3.528771 3.621347 1.362620 25 C 7.853364 3.533020 4.025195 2.414809 2.363346 26 H 2.673058 3.905608 8.704472 8.886911 6.587458 27 H 4.891407 3.426414 8.612547 8.221091 6.600512 28 H 4.742229 2.825162 5.328768 6.428462 3.410562 29 H 8.855481 6.921889 1.743910 5.983710 2.865304 30 H 7.913213 7.508494 4.109323 8.261778 4.430842 31 H 11.150846 6.688221 4.637221 1.010040 4.596671 32 H 10.238504 5.539904 5.477614 1.007776 4.661578 33 H 3.603697 5.449763 6.902312 9.193170 5.464552 34 H 3.924431 4.212333 6.025742 7.710436 4.308158 35 H 7.381745 5.433390 2.445757 5.845572 2.075594 36 H 4.990342 5.327939 5.411359 8.229099 4.284970 37 H 6.850644 5.363064 3.516746 6.119194 2.657068 38 H 6.109521 6.426947 5.220638 8.389606 4.530736 39 H 5.806028 2.261358 4.380761 4.536503 2.098137 40 H 7.749385 3.130836 5.107289 2.715674 3.343722 16 17 18 19 20 16 N 0.000000 17 C 6.854465 0.000000 18 C 3.688619 3.529836 0.000000 19 C 5.969663 1.517099 2.351045 0.000000 20 C 4.466834 3.442938 1.543144 2.422307 0.000000 21 C 5.880885 2.576629 2.396063 1.538322 1.545742 22 C 1.350608 5.806690 2.453027 4.788094 3.206214 23 C 1.328455 6.863628 4.159133 6.218185 5.041928 24 C 2.771318 4.536974 2.490746 4.052860 3.497653 25 C 2.426108 5.825876 3.729712 5.411946 4.677657 26 H 8.525808 3.786230 6.373711 5.148386 6.475068 27 H 8.098154 5.884136 6.603191 6.137715 7.784670 28 H 5.446331 3.179596 3.042407 2.812306 4.223556 29 H 3.786422 5.337392 2.442814 4.141955 1.932208 30 H 6.124857 4.409610 3.136294 3.148850 2.332258 31 H 2.442562 8.888394 6.011918 8.184452 6.823911 32 H 3.205949 8.451968 6.117667 8.003857 7.025494 33 H 7.826098 1.095285 4.379904 2.153316 4.043973 34 H 6.562909 1.093668 3.602389 2.175612 3.342385 35 H 3.853571 4.231172 1.095383 2.838180 2.172627 36 H 6.588306 2.147190 2.960699 1.094285 3.220565 37 H 4.474376 3.445552 2.158203 2.873547 1.101605 38 H 6.631913 2.625375 3.338604 2.199650 2.202753 39 H 3.851188 3.764702 2.687404 3.570027 3.617471 40 H 3.409745 6.191582 4.607075 6.005140 5.533194 21 22 23 24 25 21 C 0.000000 22 C 4.594531 0.000000 23 C 6.377205 2.321763 0.000000 24 C 4.516600 2.428838 2.376223 0.000000 25 C 5.823389 2.788247 1.429944 1.359694 0.000000 26 H 6.136738 7.955278 7.947337 5.818669 6.574702 27 H 7.623436 7.770409 7.470346 5.838788 6.314179 28 H 4.159007 4.695202 5.263011 3.165936 4.240488 29 H 3.171520 2.569181 4.792489 4.150399 4.992748 30 H 1.907824 4.782260 6.955809 5.570225 6.763533 31 H 8.236043 3.790917 2.031167 4.403123 3.314391 32 H 8.314432 4.370861 2.064560 3.965461 2.629128 33 H 2.862373 6.718420 7.902852 5.602511 6.897428 34 H 2.849427 5.613003 6.478973 4.202259 5.403831 35 H 2.798042 2.586363 4.536345 3.239117 4.343011 36 H 2.157640 5.385498 6.894601 4.792891 6.135319 37 H 2.187597 3.401762 4.854378 3.290756 4.375838 38 H 1.101000 5.393977 7.070243 5.184461 6.457852 39 H 4.315712 3.395104 3.381462 1.080816 2.134990 40 H 6.569239 3.870687 2.215637 2.119929 1.082524 26 27 28 29 30 26 H 0.000000 27 H 5.607541 0.000000 28 H 5.008355 3.614175 0.000000 29 H 8.291567 9.027250 5.477549 0.000000 30 H 8.040839 8.955405 5.413502 2.667069 0.000000 31 H 9.841636 9.029286 7.154887 6.164286 8.566452 32 H 8.792603 7.977728 6.614893 6.837198 9.005843 33 H 4.133689 6.611551 4.130914 5.919809 4.557379 34 H 3.305379 6.235807 3.598772 5.257090 4.756868 35 H 7.298798 6.901391 3.394716 2.398757 2.910542 36 H 5.752798 6.044803 2.921780 4.690622 3.268154 37 H 5.932568 7.883660 4.497148 2.546627 3.293446 38 H 5.948825 8.227351 4.925340 3.824257 2.490999 39 H 4.788305 5.093939 2.517588 4.709827 5.666801 40 H 6.303589 6.023589 4.552155 6.020173 7.674257 31 32 33 34 35 31 H 0.000000 32 H 1.734472 0.000000 33 H 9.919657 9.523902 0.000000 34 H 8.492355 7.992674 1.790719 0.000000 35 H 6.207206 6.513658 4.979774 4.502239 0.000000 36 H 8.814321 8.675416 2.476579 3.071327 3.082994 37 H 6.662104 6.719020 4.089812 2.996749 3.051492 38 H 8.934429 8.956670 2.601362 2.705981 3.860366 39 H 5.384805 4.724908 4.852986 3.424143 3.551721 40 H 3.713540 2.513193 7.269456 5.708304 5.277319 36 37 38 39 40 36 H 0.000000 37 H 3.863743 0.000000 38 H 2.857914 2.416338 0.000000 39 H 4.327216 3.347183 4.895653 0.000000 40 H 6.732680 5.128372 7.131990 2.468358 0.000000 Framework group C1[X(C9H15N3O11P2)] Deg. of freedom 114 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.571587 0.406581 0.584477 2 15 0 2.156714 -1.863291 -0.655138 3 8 0 3.497082 -0.982688 -0.253068 4 8 0 2.355562 1.178697 -0.113138 5 8 0 2.966068 0.101819 2.048679 6 8 0 2.837785 -3.033455 -1.502129 7 8 0 1.405385 -1.006130 -1.772181 8 8 0 -3.191715 2.906585 0.345158 9 8 0 -1.238152 4.027543 -0.985977 10 8 0 -0.318788 0.951033 -0.567249 11 8 0 4.919843 0.995148 0.568867 12 8 0 1.367953 -2.315113 0.505992 13 8 0 -4.360212 0.670866 -0.569418 14 7 0 -4.197863 -3.695900 0.781706 15 7 0 -2.313730 -0.202316 -0.041026 16 7 0 -4.292938 -1.530973 0.054236 17 6 0 1.481103 2.134040 0.514484 18 6 0 -1.735820 1.073463 -0.478654 19 6 0 0.287759 2.268524 -0.412572 20 6 0 -1.959701 2.252932 0.490895 21 6 0 -0.818727 3.213885 0.085841 22 6 0 -3.727579 -0.331045 -0.200100 23 6 0 -3.554303 -2.530076 0.524348 24 6 0 -1.570596 -1.222956 0.471593 25 6 0 -2.152891 -2.411614 0.782708 26 1 0 3.677584 -0.048810 2.693056 27 1 0 3.385150 -2.706742 -2.235878 28 1 0 0.810340 -0.310441 -1.405001 29 1 0 -3.831960 2.227069 0.014025 30 1 0 -2.197509 4.154697 -0.838077 31 1 0 -5.159063 -3.774485 0.481538 32 1 0 -3.683518 -4.540506 0.975877 33 1 0 1.993339 3.097699 0.607348 34 1 0 1.188887 1.773197 1.504693 35 1 0 -2.172004 1.310425 -1.455105 36 1 0 0.625212 2.605459 -1.397489 37 1 0 -1.805634 1.887872 1.518770 38 1 0 -0.482437 3.824515 0.938038 39 1 0 -0.510334 -1.059593 0.603192 40 1 0 -1.552809 -3.222714 1.174980 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2618169 0.1437686 0.1033141 413 basis functions, 808 primitive gaussians, 413 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2953.7377054321 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -2026.58269787 A.U. after 10 cycles Convg = 0.4113D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000771500 RMS 0.000163770 Step number 41 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.19D+00 RLast= 3.61D-02 DXMaxT set to 1.36D-01 Eigenvalues --- 0.00187 0.00356 0.00544 0.00948 0.01261 Eigenvalues --- 0.01504 0.01680 0.01776 0.02209 0.02583 Eigenvalues --- 0.02600 0.02631 0.02872 0.02884 0.03206 Eigenvalues --- 0.03251 0.03440 0.03659 0.03933 0.04049 Eigenvalues --- 0.04416 0.04844 0.05201 0.05386 0.05495 Eigenvalues --- 0.05649 0.05744 0.05761 0.06106 0.06480 Eigenvalues --- 0.06899 0.07189 0.07253 0.07890 0.09188 Eigenvalues --- 0.11071 0.11341 0.11609 0.12850 0.13888 Eigenvalues --- 0.14366 0.14546 0.14824 0.15410 0.15675 Eigenvalues --- 0.15795 0.15981 0.15999 0.16002 0.16040 Eigenvalues --- 0.16077 0.16213 0.16427 0.17828 0.17862 Eigenvalues --- 0.18074 0.19440 0.19678 0.21041 0.21646 Eigenvalues --- 0.21857 0.22106 0.22574 0.23340 0.24769 Eigenvalues --- 0.25003 0.25320 0.26092 0.27250 0.27965 Eigenvalues --- 0.28459 0.29910 0.30492 0.33799 0.34061 Eigenvalues --- 0.34252 0.34272 0.34358 0.34623 0.35877 Eigenvalues --- 0.38461 0.40983 0.42541 0.44296 0.46301 Eigenvalues --- 0.48187 0.49204 0.49794 0.50562 0.51388 Eigenvalues --- 0.52126 0.52516 0.53501 0.55744 0.57409 Eigenvalues --- 0.61081 0.61323 0.62738 0.65927 0.67404 Eigenvalues --- 0.72911 0.75837 0.77135 0.86041 0.87274 Eigenvalues --- 0.92120 0.94965 0.96531 0.98368 0.99738 Eigenvalues --- 0.99946 1.06573 1.31601 1.678871000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 3.04947 -1.83448 -0.86190 0.55153 -0.24613 DIIS coeff's: 0.07759 0.14278 0.31660 -0.17542 -0.06691 DIIS coeff's: 0.03114 0.04121 -0.06928 0.04380 Cosine: 0.755 > 0.500 Length: 1.031 GDIIS step was calculated using 14 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.01128943 RMS(Int)= 0.00006891 Iteration 2 RMS(Cart)= 0.00009631 RMS(Int)= 0.00000889 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000889 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.06876 -0.00017 -0.00069 -0.00022 -0.00091 3.06785 R2 3.02448 0.00027 0.00043 0.00012 0.00055 3.02502 R3 3.04910 -0.00008 0.00016 -0.00013 0.00003 3.04912 R4 2.78018 0.00007 0.00006 0.00005 0.00011 2.78029 R5 3.12446 -0.00050 -0.00003 -0.00037 -0.00039 3.12407 R6 3.01797 -0.00019 -0.00022 -0.00016 -0.00038 3.01759 R7 3.01588 0.00018 0.00050 0.00004 0.00054 3.01641 R8 2.78663 0.00015 0.00005 0.00003 0.00008 2.78672 R9 2.71968 -0.00010 0.00020 -0.00021 -0.00001 2.71967 R10 1.83621 0.00021 0.00005 0.00007 0.00012 1.83633 R11 1.83677 0.00018 0.00009 0.00003 0.00011 1.83688 R12 1.86393 0.00059 0.00003 0.00020 0.00023 1.86416 R13 2.64991 -0.00004 0.00058 -0.00011 0.00046 2.65037 R14 1.87198 -0.00007 -0.00016 0.00001 -0.00015 1.87183 R15 2.66361 -0.00036 -0.00095 0.00057 -0.00038 2.66323 R16 1.85001 -0.00002 0.00031 0.00012 0.00043 1.85044 R17 2.69299 0.00007 0.00007 -0.00010 -0.00005 2.69294 R18 2.75641 0.00009 -0.00046 0.00001 -0.00046 2.75596 R19 2.34543 -0.00004 -0.00016 0.00011 -0.00005 2.34538 R20 2.56304 0.00021 -0.00009 0.00009 -0.00000 2.56303 R21 1.90870 0.00018 0.00000 0.00007 0.00007 1.90877 R22 1.90442 0.00016 -0.00001 0.00007 0.00005 1.90447 R23 2.77289 0.00041 -0.00000 0.00006 0.00005 2.77294 R24 2.69963 0.00009 0.00029 -0.00021 0.00007 2.69970 R25 2.57498 0.00017 -0.00001 0.00007 0.00007 2.57504 R26 2.55228 0.00029 0.00001 0.00020 0.00021 2.55249 R27 2.51042 -0.00008 0.00003 0.00000 0.00004 2.51046 R28 2.86690 0.00002 0.00014 0.00016 0.00029 2.86720 R29 2.06979 0.00001 -0.00003 0.00004 0.00001 2.06980 R30 2.06673 0.00002 0.00001 0.00008 0.00010 2.06683 R31 2.91612 0.00025 -0.00012 -0.00008 -0.00020 2.91592 R32 2.06997 -0.00002 -0.00016 0.00005 -0.00011 2.06987 R33 2.90701 -0.00040 -0.00004 -0.00064 -0.00067 2.90634 R34 2.06790 -0.00000 0.00000 0.00001 0.00001 2.06791 R35 2.92103 -0.00049 -0.00025 0.00004 -0.00020 2.92083 R36 2.08173 0.00002 -0.00026 0.00010 -0.00017 2.08157 R37 2.08059 0.00017 0.00008 0.00028 0.00035 2.08094 R38 2.70220 0.00011 -0.00002 0.00015 0.00013 2.70234 R39 2.56945 -0.00003 0.00003 -0.00003 -0.00000 2.56945 R40 2.04245 0.00015 0.00014 0.00010 0.00023 2.04268 R41 2.04567 0.00017 0.00006 0.00010 0.00015 2.04583 A1 1.72445 -0.00026 -0.00060 -0.00074 -0.00133 1.72312 A2 1.86421 0.00007 0.00001 -0.00018 -0.00016 1.86405 A3 1.95932 0.00005 0.00082 0.00040 0.00122 1.96054 A4 1.77372 0.00003 0.00076 0.00061 0.00137 1.77509 A5 2.09286 0.00008 -0.00001 -0.00001 -0.00002 2.09284 A6 2.01430 0.00001 -0.00095 -0.00017 -0.00111 2.01319 A7 1.74517 0.00010 0.00020 0.00032 0.00052 1.74569 A8 1.83983 -0.00019 0.00074 -0.00061 0.00013 1.83996 A9 1.98814 -0.00003 -0.00042 0.00011 -0.00030 1.98783 A10 1.79578 0.00004 -0.00061 0.00010 -0.00051 1.79527 A11 2.00558 0.00001 0.00003 0.00017 0.00020 2.00578 A12 2.05317 0.00007 0.00010 -0.00008 0.00002 2.05319 A13 2.23732 0.00009 -0.00094 0.00060 -0.00033 2.23699 A14 2.20409 0.00047 0.00027 0.00064 0.00092 2.20501 A15 1.93507 -0.00000 -0.00102 -0.00042 -0.00143 1.93364 A16 1.97603 0.00003 0.00020 0.00001 0.00021 1.97625 A17 1.98479 -0.00000 -0.00029 -0.00035 -0.00063 1.98416 A18 1.85754 0.00017 0.00055 -0.00021 0.00034 1.85788 A19 1.82523 -0.00077 -0.00200 0.00007 -0.00193 1.82330 A20 1.90636 -0.00001 -0.00010 0.00025 0.00017 1.90652 A21 2.05109 -0.00001 0.00029 0.00009 0.00036 2.05145 A22 2.11154 0.00002 0.00033 0.00022 0.00053 2.11207 A23 2.06889 0.00000 0.00038 0.00013 0.00049 2.06938 A24 2.02075 0.00040 0.00018 -0.00021 -0.00002 2.02073 A25 2.15154 -0.00026 -0.00005 0.00012 0.00007 2.15161 A26 2.11080 -0.00014 -0.00013 0.00010 -0.00003 2.11077 A27 2.09679 0.00000 -0.00013 -0.00007 -0.00020 2.09659 A28 1.84450 -0.00015 -0.00106 -0.00014 -0.00120 1.84330 A29 1.91436 0.00003 0.00062 0.00012 0.00074 1.91510 A30 1.91577 0.00007 -0.00080 0.00029 -0.00052 1.91525 A31 1.91951 0.00006 -0.00008 0.00045 0.00037 1.91988 A32 1.95233 0.00002 0.00105 -0.00050 0.00055 1.95288 A33 1.91610 -0.00003 0.00023 -0.00020 0.00003 1.91613 A34 1.91290 -0.00015 0.00024 -0.00046 -0.00022 1.91268 A35 1.82243 -0.00014 -0.00032 -0.00003 -0.00034 1.82209 A36 1.93813 -0.00003 -0.00007 0.00027 0.00020 1.93833 A37 2.00426 0.00042 0.00055 0.00018 0.00073 2.00499 A38 1.87247 -0.00008 -0.00027 0.00026 -0.00002 1.87245 A39 1.91448 -0.00002 -0.00014 -0.00021 -0.00034 1.91414 A40 1.88791 0.00013 0.00003 0.00008 0.00010 1.88801 A41 1.86537 -0.00009 -0.00018 0.00006 -0.00010 1.86527 A42 1.88694 -0.00004 0.00034 -0.00048 -0.00015 1.88679 A43 2.00675 0.00000 0.00015 0.00032 0.00046 2.00721 A44 1.91211 -0.00005 -0.00054 0.00005 -0.00048 1.91163 A45 1.90097 0.00005 0.00023 -0.00008 0.00014 1.90111 A46 2.00254 0.00034 -0.00005 -0.00033 -0.00037 2.00216 A47 1.90869 -0.00036 -0.00099 -0.00012 -0.00112 1.90756 A48 1.95446 0.00002 0.00028 -0.00016 0.00010 1.95456 A49 1.77566 -0.00005 -0.00103 0.00011 -0.00086 1.77481 A50 1.88879 0.00000 0.00096 0.00017 0.00113 1.88992 A51 1.92548 0.00003 0.00070 0.00039 0.00111 1.92659 A52 1.89907 0.00004 0.00048 -0.00020 0.00025 1.89932 A53 1.91610 -0.00042 -0.00169 0.00010 -0.00158 1.91452 A54 1.93832 0.00028 0.00124 0.00002 0.00128 1.93960 A55 1.80677 0.00028 -0.00063 -0.00002 -0.00061 1.80616 A56 1.95187 -0.00011 0.00018 0.00007 0.00024 1.95211 A57 1.94703 -0.00008 0.00026 0.00002 0.00025 1.94728 A58 2.05426 0.00020 -0.00004 -0.00000 -0.00004 2.05423 A59 2.16501 -0.00022 0.00000 0.00008 0.00009 2.16510 A60 2.06390 0.00003 0.00004 -0.00008 -0.00005 2.06385 A61 2.03732 0.00003 -0.00008 0.00013 0.00005 2.03737 A62 2.09665 -0.00002 0.00006 -0.00016 -0.00010 2.09656 A63 2.14903 -0.00001 0.00002 0.00004 0.00006 2.14909 A64 2.10288 0.00011 -0.00005 -0.00004 -0.00010 2.10278 A65 2.05736 -0.00010 0.00013 -0.00021 -0.00008 2.05728 A66 2.12279 -0.00001 -0.00007 0.00025 0.00018 2.12297 A67 2.03845 0.00001 0.00008 -0.00006 0.00002 2.03846 A68 2.14918 -0.00002 -0.00009 -0.00003 -0.00012 2.14907 A69 2.09501 0.00001 -0.00001 0.00010 0.00009 2.09510 D1 -0.76627 -0.00001 0.01146 0.00150 0.01297 -0.75331 D2 1.06737 -0.00006 0.01207 0.00185 0.01392 1.08130 D3 -2.99142 0.00003 0.01144 0.00178 0.01322 -2.97821 D4 2.58028 0.00002 0.00338 0.00124 0.00462 2.58490 D5 0.67247 0.00002 0.00334 0.00148 0.00482 0.67729 D6 -1.57191 -0.00007 0.00396 0.00117 0.00512 -1.56679 D7 1.72792 0.00022 0.01572 0.00522 0.02094 1.74886 D8 -2.75711 -0.00003 0.01535 0.00459 0.01994 -2.73717 D9 -0.46365 0.00010 0.01530 0.00496 0.02026 -0.44339 D10 3.10508 0.00002 -0.00143 0.00089 -0.00054 3.10454 D11 1.24679 -0.00000 -0.00104 0.00083 -0.00021 1.24659 D12 -1.02977 0.00008 -0.00147 0.00136 -0.00011 -1.02989 D13 -0.95825 0.00002 -0.00985 -0.00270 -0.01255 -0.97080 D14 0.93531 -0.00014 -0.00917 -0.00322 -0.01239 0.92292 D15 -3.09427 -0.00002 -0.00950 -0.00313 -0.01263 -3.10689 D16 -1.47543 0.00009 0.00029 -0.00090 -0.00060 -1.47603 D17 2.98663 0.00003 0.00007 -0.00109 -0.00103 2.98560 D18 0.76281 -0.00006 0.00046 -0.00135 -0.00089 0.76192 D19 -2.86604 -0.00004 -0.01562 -0.00315 -0.01877 -2.88481 D20 1.34870 -0.00004 -0.01525 -0.00366 -0.01892 1.32978 D21 -0.75792 -0.00007 -0.01543 -0.00367 -0.01910 -0.77702 D22 0.51327 0.00017 0.00055 0.00017 0.00073 0.51400 D23 2.49481 0.00007 -0.00132 0.00003 -0.00129 2.49352 D24 -1.64857 -0.00012 -0.00093 0.00034 -0.00060 -1.64916 D25 2.53461 -0.00018 -0.00791 0.00007 -0.00782 2.52679 D26 0.56862 -0.00031 -0.00652 0.00014 -0.00641 0.56220 D27 -1.59284 -0.00010 -0.00654 0.00004 -0.00649 -1.59934 D28 -2.70746 -0.00034 -0.00044 0.00111 0.00067 -2.70679 D29 -0.55202 -0.00000 0.00016 0.00106 0.00121 -0.55081 D30 1.51000 -0.00013 -0.00021 0.00093 0.00071 1.51071 D31 2.37968 0.00011 -0.00295 -0.00069 -0.00364 2.37604 D32 0.20965 0.00009 -0.00303 -0.00117 -0.00420 0.20545 D33 -1.83431 0.00010 -0.00338 -0.00086 -0.00424 -1.83855 D34 0.14658 -0.00003 -0.00124 -0.00096 -0.00221 0.14438 D35 -3.01472 -0.00001 -0.00114 -0.00066 -0.00180 -3.01652 D36 2.94346 -0.00001 0.00190 0.00047 0.00237 2.94584 D37 -0.21784 0.00001 0.00200 0.00078 0.00278 -0.21506 D38 -2.89945 0.00021 0.00298 0.00022 0.00319 -2.89626 D39 1.33939 0.00022 0.00286 0.00046 0.00332 1.34271 D40 -0.79341 0.00003 0.00287 0.00043 0.00330 -0.79011 D41 0.22749 0.00016 0.00337 0.00109 0.00445 0.23194 D42 -1.81686 0.00017 0.00325 0.00133 0.00458 -1.81228 D43 2.33353 -0.00001 0.00326 0.00130 0.00456 2.33809 D44 -0.11469 0.00006 -0.00195 0.00002 -0.00193 -0.11662 D45 3.02272 -0.00009 -0.00178 -0.00055 -0.00234 3.02038 D46 3.04119 0.00011 -0.00233 -0.00083 -0.00316 3.03803 D47 -0.10459 -0.00004 -0.00216 -0.00140 -0.00357 -0.10816 D48 -3.07030 0.00004 0.00060 -0.00021 0.00039 -3.06991 D49 0.05268 0.00004 0.00080 -0.00029 0.00051 0.05319 D50 0.05590 -0.00000 0.00101 0.00070 0.00171 0.05762 D51 -3.10430 -0.00000 0.00121 0.00063 0.00183 -3.10247 D52 -3.06966 -0.00009 0.00183 0.00058 0.00241 -3.06725 D53 0.07640 0.00007 0.00165 0.00120 0.00284 0.07925 D54 3.11813 -0.00002 0.00004 -0.00004 -0.00000 3.11813 D55 -0.00310 -0.00003 -0.00006 -0.00035 -0.00042 -0.00352 D56 1.02169 0.00002 -0.00314 -0.00068 -0.00383 1.01786 D57 3.10456 -0.00000 -0.00326 -0.00034 -0.00358 3.10097 D58 -1.03141 0.00003 -0.00328 -0.00017 -0.00344 -1.03485 D59 3.08671 -0.00000 -0.00304 -0.00039 -0.00344 3.08327 D60 -1.11361 -0.00002 -0.00316 -0.00005 -0.00319 -1.11680 D61 1.03361 0.00000 -0.00317 0.00012 -0.00305 1.03055 D62 -1.06245 0.00002 -0.00209 -0.00066 -0.00276 -1.06521 D63 1.02042 -0.00001 -0.00221 -0.00032 -0.00252 1.01790 D64 -3.11555 0.00002 -0.00222 -0.00016 -0.00238 -3.11793 D65 2.72115 -0.00033 0.00083 -0.00076 0.00008 2.72123 D66 0.66275 -0.00003 0.00266 -0.00052 0.00214 0.66489 D67 -1.36568 -0.00004 0.00192 -0.00108 0.00085 -1.36483 D68 -1.46687 -0.00037 0.00123 -0.00125 -0.00002 -1.46689 D69 2.75791 -0.00007 0.00306 -0.00102 0.00204 2.75995 D70 0.72948 -0.00008 0.00232 -0.00157 0.00075 0.73023 D71 0.64303 -0.00020 0.00115 -0.00095 0.00020 0.64323 D72 -1.41537 0.00010 0.00299 -0.00072 0.00227 -1.41311 D73 2.83939 0.00009 0.00224 -0.00128 0.00097 2.84036 D74 -1.82002 0.00031 0.00660 0.00080 0.00740 -1.81261 D75 0.21717 -0.00001 0.00458 0.00083 0.00540 0.22257 D76 2.31554 0.00001 0.00456 0.00088 0.00545 2.32099 D77 2.36782 0.00022 0.00660 0.00046 0.00706 2.37488 D78 -1.87817 -0.00011 0.00459 0.00048 0.00506 -1.87312 D79 0.22019 -0.00009 0.00456 0.00053 0.00510 0.22530 D80 0.21466 0.00024 0.00702 0.00023 0.00725 0.22192 D81 2.25185 -0.00008 0.00501 0.00025 0.00525 2.25710 D82 -1.93297 -0.00006 0.00498 0.00030 0.00530 -1.92767 D83 -0.62151 -0.00022 -0.00381 -0.00007 -0.00388 -0.62538 D84 -2.64667 -0.00023 -0.00327 0.00012 -0.00315 -2.64982 D85 1.53486 -0.00022 -0.00323 0.00003 -0.00320 1.53166 D86 1.50319 -0.00002 -0.00485 -0.00045 -0.00528 1.49791 D87 -0.52197 -0.00003 -0.00431 -0.00026 -0.00456 -0.52653 D88 -2.62363 -0.00002 -0.00426 -0.00034 -0.00460 -2.62823 D89 -2.77852 -0.00003 -0.00394 -0.00004 -0.00398 -2.78250 D90 1.47950 -0.00003 -0.00340 0.00015 -0.00325 1.47624 D91 -0.62216 -0.00003 -0.00336 0.00006 -0.00330 -0.62546 D92 3.11635 -0.00003 -0.00120 -0.00069 -0.00189 3.11447 D93 0.01016 -0.00002 -0.00065 -0.00082 -0.00147 0.00868 D94 -0.04626 -0.00001 -0.00110 -0.00036 -0.00146 -0.04772 D95 3.13073 0.00000 -0.00055 -0.00049 -0.00104 3.12968 D96 0.01746 0.00003 0.00056 0.00016 0.00072 0.01819 D97 3.12482 0.00001 0.00003 0.00029 0.00032 3.12514 D98 -3.10481 0.00003 0.00036 0.00025 0.00061 -3.10420 D99 0.00255 0.00001 -0.00017 0.00037 0.00020 0.00275 Item Value Threshold Converged? Maximum Force 0.000772 0.002500 YES RMS Force 0.000164 0.001667 YES Maximum Displacement 0.085570 0.010000 NO RMS Displacement 0.011275 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.947163 0.000000 3 O 1.623434 1.653185 0.000000 4 O 1.600773 3.087578 2.446763 0.000000 5 O 1.613525 3.445120 2.598734 2.492776 0.000000 6 O 4.089387 1.596838 2.490304 4.457051 4.740347 7 O 3.498229 1.596217 2.585418 2.897984 4.284620 8 O 7.217376 7.236658 7.763369 5.824146 6.994177 9 O 6.223814 6.808098 6.936414 4.669632 6.516193 10 O 4.100637 3.753014 4.296063 2.718658 4.308139 11 O 1.471267 4.159105 2.572001 2.660057 2.607808 12 O 3.501680 1.474666 2.623475 3.667551 3.289902 13 O 8.026939 6.996950 8.041698 6.745870 7.827631 14 N 8.796932 6.763945 8.225847 8.206947 8.238459 15 N 5.957644 4.810248 5.871908 4.863211 5.714923 16 N 8.125475 6.497222 7.819129 7.173958 7.734074 17 C 2.713658 4.214447 3.790388 1.439186 2.952781 18 C 5.460337 4.883470 5.633201 4.104943 5.450007 19 C 3.906545 4.542426 4.574869 2.355575 4.247014 20 C 5.834864 5.931913 6.389247 4.482552 5.613339 21 C 5.237324 5.931555 6.032328 3.775064 5.292030 22 C 7.386141 6.099812 7.259299 6.262143 7.103549 23 C 7.716299 5.867510 7.263547 6.997512 7.226345 24 C 5.404206 3.945465 5.128949 4.631088 5.012321 25 C 6.392777 4.573336 5.921923 5.823462 5.872477 26 H 2.158881 4.119836 3.103966 3.333698 0.971744 27 H 4.210152 2.172374 2.636165 4.547332 5.146437 28 H 3.477450 2.187708 2.999750 2.496696 4.106602 29 H 7.650011 7.285939 8.010243 6.273006 7.427547 30 H 7.025292 7.426092 7.691686 5.485188 7.182573 31 H 9.689329 7.643647 9.126612 9.010798 9.169743 32 H 8.798454 6.623717 8.107937 8.378395 8.211140 33 H 3.113594 5.114751 4.428811 2.082085 3.457361 34 H 2.903594 4.333147 4.002768 2.080998 2.511764 35 H 6.168832 5.436438 6.241991 4.722582 6.359556 36 H 4.174881 4.785592 4.739935 2.584491 4.868724 37 H 5.656906 5.867642 6.283146 4.517478 5.138417 38 H 5.317212 6.469202 6.356127 4.020644 5.206013 39 H 4.346251 3.055407 4.102972 3.697390 3.968961 40 H 6.316556 4.349352 5.707827 6.016009 5.707824 6 7 8 9 10 6 O 0.000000 7 O 2.496507 0.000000 8 O 8.664504 6.403641 0.000000 9 O 8.172846 5.744906 2.614423 0.000000 10 O 5.171848 2.877888 3.592835 3.233520 0.000000 11 O 4.986128 4.666521 8.334334 7.031716 5.360929 12 O 2.590197 2.628019 6.928184 7.011508 3.829753 13 O 8.150856 6.129096 2.686984 4.597553 4.050819 14 N 7.413230 6.711529 6.695516 8.452537 6.200711 15 N 6.055603 4.181823 3.253935 4.460056 2.363482 16 N 7.445894 6.004699 4.584836 6.421876 4.725780 17 C 5.708318 3.885516 4.736493 3.640086 2.410260 18 C 6.234951 3.989430 2.481476 3.032427 1.425042 19 C 5.986512 3.722907 3.617370 2.397956 1.458389 20 C 7.410685 5.206400 1.402515 2.417300 2.346324 21 C 7.412784 5.124451 2.405966 1.409319 2.407123 22 C 7.216763 5.412421 3.329351 5.074937 3.659905 23 C 6.714811 5.668639 5.453459 7.111299 4.875625 24 C 5.152522 3.730816 4.436866 5.454103 2.715623 25 C 5.513709 4.594521 5.435838 6.734837 4.061258 26 H 5.232611 5.117749 7.851442 7.373414 5.276833 27 H 0.972036 2.645107 9.023989 8.267442 5.467548 28 H 3.395730 0.986470 5.431234 4.818864 1.893582 29 H 8.631705 6.416383 0.990529 3.308234 3.782827 30 H 8.799019 6.362990 1.980400 0.979213 3.714153 31 H 8.260787 7.465517 6.969745 8.848996 6.844401 32 H 7.121879 6.768643 7.491687 9.118326 6.621970 33 H 6.535055 4.779450 5.194720 3.727518 3.366610 34 H 5.900154 4.301990 4.665907 4.145769 2.692942 35 H 6.641105 4.285626 2.612460 2.902090 2.086189 36 H 6.065620 3.722006 4.209225 2.380806 2.077560 37 H 7.403279 5.432603 2.082607 3.342539 2.727545 38 H 8.001922 5.856758 2.919242 2.077914 3.249509 39 H 4.415146 3.049709 4.791514 5.374332 2.335557 40 H 5.132094 4.719457 6.397405 7.567196 4.688563 11 12 13 14 15 11 O 0.000000 12 O 4.858165 0.000000 13 O 9.357162 6.550992 0.000000 14 N 10.265224 5.744064 4.574012 0.000000 15 N 7.361600 4.281102 2.286845 4.053579 0.000000 16 N 9.572676 5.735875 2.289576 2.285911 2.385812 17 C 3.621712 4.437491 6.117639 8.140520 4.488780 18 C 6.738584 4.699991 2.656738 5.513216 1.467377 19 C 4.898091 4.792485 4.917961 7.557052 3.606663 20 C 6.992436 5.643896 3.067277 6.364635 2.537551 21 C 6.167626 5.953743 4.409532 7.724362 3.731091 22 C 8.786303 5.516008 1.241119 3.536636 1.428620 23 C 9.186519 4.929820 3.477289 1.356298 2.697576 24 C 6.867323 3.135646 3.528656 3.621344 1.362654 25 C 7.863050 3.534772 4.025002 2.414802 2.363309 26 H 2.666491 3.932691 8.735872 8.937986 6.622893 27 H 4.897284 3.426749 8.608984 8.199954 6.594334 28 H 4.734878 2.824725 5.334870 6.424648 3.413648 29 H 8.854679 6.919157 1.747915 5.985925 2.865865 30 H 7.906616 7.496890 4.096297 8.249384 4.418090 31 H 11.159254 6.692192 4.637772 1.010077 4.596905 32 H 10.248829 5.543297 5.478090 1.007804 4.661758 33 H 3.594399 5.434737 6.903329 9.191785 5.463685 34 H 3.933296 4.197312 6.024242 7.709548 4.306557 35 H 7.380556 5.439543 2.444136 5.844725 2.075565 36 H 4.977502 5.325692 5.414005 8.228552 4.285915 37 H 6.850937 5.350316 3.521718 6.123959 2.659145 38 H 6.107674 6.419104 5.222610 8.394570 4.533016 39 H 5.814439 2.259564 4.380646 4.536663 2.098218 40 H 7.761487 3.132272 5.107137 2.715554 3.343820 16 17 18 19 20 16 N 0.000000 17 C 6.852781 0.000000 18 C 3.688626 3.528565 0.000000 19 C 5.969482 1.517254 2.350965 0.000000 20 C 4.469785 3.439586 1.543038 2.421365 0.000000 21 C 5.882144 2.576840 2.395066 1.537969 1.545638 22 C 1.350720 5.805180 2.453068 4.788146 3.208697 23 C 1.328476 6.861089 4.159064 6.217495 5.043424 24 C 2.771515 4.533648 2.490848 4.051885 3.496243 25 C 2.426226 5.822553 3.729739 5.410960 4.677072 26 H 8.569067 3.782750 6.398744 5.154443 6.489680 27 H 8.085160 5.886822 6.603355 6.141942 7.783273 28 H 5.446833 3.178371 3.049189 2.816095 4.227807 29 H 3.789544 5.335063 2.443047 4.142091 1.932601 30 H 6.112167 4.409661 3.123541 3.145853 2.326316 31 H 2.442841 8.886221 6.012051 8.183961 6.826850 32 H 3.206345 8.448787 6.117790 8.002837 7.026727 33 H 7.826014 1.095290 4.379781 2.153724 4.042813 34 H 6.562158 1.093719 3.601094 2.176175 3.337514 35 H 3.852195 4.231093 1.095327 2.838597 2.172239 36 H 6.588979 2.146980 2.962464 1.094289 3.221776 37 H 4.480318 3.439835 2.158892 2.871601 1.101517 38 H 6.636253 2.626600 3.339080 2.199650 2.202978 39 H 3.851504 3.760267 2.687511 3.568518 3.614111 40 H 3.409875 6.187872 4.607283 6.004084 5.531871 21 22 23 24 25 21 C 0.000000 22 C 4.595234 0.000000 23 C 6.377965 2.321744 0.000000 24 C 4.515963 2.428877 2.376295 0.000000 25 C 5.823247 2.788193 1.430014 1.359693 0.000000 26 H 6.142371 7.992178 7.994997 5.860538 6.622665 27 H 7.626376 7.762946 7.453758 5.829073 6.298891 28 H 4.163312 4.698675 5.261062 3.165699 4.238003 29 H 3.170620 2.571790 4.794076 4.149573 4.992461 30 H 1.906455 4.769131 6.943180 5.558263 6.751294 31 H 8.237592 3.791322 2.031413 4.403417 3.314660 32 H 8.315185 4.371263 2.064881 3.965622 2.629318 33 H 2.864503 6.718544 7.901503 5.599882 6.894788 34 H 2.849263 5.611722 6.477717 4.199733 5.401635 35 H 2.795464 2.585136 4.535836 3.240358 4.343786 36 H 2.157435 5.386996 6.894558 4.793034 6.135147 37 H 2.188251 3.406648 4.858237 3.289664 4.376202 38 H 1.101185 5.396979 7.074361 5.186407 6.460737 39 H 4.313996 3.395207 3.381706 1.080940 2.135201 40 H 6.568903 3.870705 2.215701 2.120051 1.082606 26 27 28 29 30 26 H 0.000000 27 H 5.625681 0.000000 28 H 5.026195 3.609348 0.000000 29 H 8.311187 9.027635 5.485241 0.000000 30 H 8.044985 8.952986 5.412028 2.656694 0.000000 31 H 9.891984 9.008942 7.152154 6.167599 8.554159 32 H 8.845189 7.954899 6.610268 6.838952 8.993514 33 H 4.113255 6.613981 4.128919 5.919597 4.563188 34 H 3.311729 6.237008 3.598238 5.252510 4.755116 35 H 7.322791 6.906740 3.405905 2.398844 2.893454 36 H 5.752169 6.052451 2.927203 4.693961 3.267587 37 H 5.948088 7.877944 4.498175 2.547239 3.290260 38 H 5.950056 8.231218 4.929588 3.822622 2.493176 39 H 4.828610 5.086849 2.516959 4.707837 5.655785 40 H 6.354920 6.005821 4.548163 6.019327 7.662531 31 32 33 34 35 31 H 0.000000 32 H 1.734779 0.000000 33 H 9.918887 9.521547 0.000000 34 H 8.491733 7.991173 1.790785 0.000000 35 H 6.206319 6.513822 4.980470 4.501661 0.000000 36 H 8.814219 8.674747 2.475503 3.071525 3.086150 37 H 6.668014 6.722213 4.086342 2.989216 3.051828 38 H 8.939688 8.961059 2.603797 2.707725 3.858382 39 H 5.385246 4.725192 4.848743 3.420325 3.553845 40 H 3.713675 2.513137 7.265993 5.705804 5.278761 36 37 38 39 40 36 H 0.000000 37 H 3.863252 0.000000 38 H 2.856176 2.418433 0.000000 39 H 4.326951 3.342554 4.896049 0.000000 40 H 6.732333 5.127276 7.134639 2.468716 0.000000 Framework group C1[X(C9H15N3O11P2)] Deg. of freedom 114 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.577759 0.408188 0.574086 2 15 0 2.154932 -1.866696 -0.645026 3 8 0 3.498358 -0.986957 -0.252233 4 8 0 2.349261 1.168818 -0.114904 5 8 0 2.993406 0.110971 2.048418 6 8 0 2.830230 -3.045151 -1.484732 7 8 0 1.403669 -1.015976 -1.767429 8 8 0 -3.188679 2.909770 0.355180 9 8 0 -1.241490 4.023741 -0.987476 10 8 0 -0.322092 0.951808 -0.570843 11 8 0 4.922683 1.003582 0.537857 12 8 0 1.367263 -2.307080 0.521284 13 8 0 -4.363456 0.675258 -0.565004 14 7 0 -4.200756 -3.695600 0.773173 15 7 0 -2.316747 -0.200025 -0.041054 16 7 0 -4.296076 -1.528900 0.050874 17 6 0 1.480344 2.128962 0.513078 18 6 0 -1.738608 1.076173 -0.477251 19 6 0 0.287161 2.267505 -0.413842 20 6 0 -1.956927 2.253913 0.495493 21 6 0 -0.817354 3.214193 0.085334 22 6 0 -3.730777 -0.327984 -0.199490 23 6 0 -3.557572 -2.528709 0.519750 24 6 0 -1.573931 -1.221203 0.471045 25 6 0 -2.156497 -2.410211 0.780304 26 1 0 3.715291 -0.013065 2.686998 27 1 0 3.368039 -2.726189 -2.228962 28 1 0 0.810904 -0.316276 -1.403874 29 1 0 -3.831402 2.231962 0.025587 30 1 0 -2.201796 4.143991 -0.838445 31 1 0 -5.162059 -3.773733 0.473093 32 1 0 -3.686619 -4.540175 0.968172 33 1 0 1.996880 3.090412 0.605084 34 1 0 1.187582 1.769672 1.503746 35 1 0 -2.177829 1.316329 -1.451494 36 1 0 0.625853 2.605066 -1.398123 37 1 0 -1.799241 1.887798 1.522350 38 1 0 -0.478652 3.826930 0.935300 39 1 0 -0.513697 -1.057757 0.603791 40 1 0 -1.556842 -3.221780 1.172482 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2620458 0.1436490 0.1031858 413 basis functions, 808 primitive gaussians, 413 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2953.4198251370 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -2026.58271863 A.U. after 10 cycles Convg = 0.8199D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000404628 RMS 0.000099200 Step number 42 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.60D+00 RLast= 6.62D-02 DXMaxT set to 1.93D-01 Eigenvalues --- 0.00152 0.00337 0.00524 0.00949 0.01273 Eigenvalues --- 0.01501 0.01687 0.01826 0.02106 0.02583 Eigenvalues --- 0.02598 0.02629 0.02873 0.02882 0.03196 Eigenvalues --- 0.03252 0.03441 0.03636 0.03880 0.04047 Eigenvalues --- 0.04405 0.04610 0.05299 0.05361 0.05493 Eigenvalues --- 0.05657 0.05747 0.05820 0.06106 0.06446 Eigenvalues --- 0.06905 0.07197 0.07238 0.07888 0.09199 Eigenvalues --- 0.11013 0.11366 0.11611 0.12922 0.13888 Eigenvalues --- 0.14385 0.14546 0.14811 0.15369 0.15675 Eigenvalues --- 0.15776 0.15963 0.15997 0.16001 0.16017 Eigenvalues --- 0.16063 0.16208 0.16403 0.17742 0.17905 Eigenvalues --- 0.18029 0.19383 0.19656 0.21051 0.21474 Eigenvalues --- 0.21758 0.22088 0.22570 0.23358 0.24771 Eigenvalues --- 0.24990 0.25306 0.26093 0.27075 0.28052 Eigenvalues --- 0.28394 0.29849 0.30127 0.33806 0.34065 Eigenvalues --- 0.34233 0.34291 0.34387 0.34642 0.35923 Eigenvalues --- 0.38552 0.40960 0.42692 0.43977 0.46401 Eigenvalues --- 0.48212 0.49120 0.49640 0.50532 0.51378 Eigenvalues --- 0.51789 0.52301 0.53432 0.55463 0.57477 Eigenvalues --- 0.61080 0.61301 0.62704 0.65777 0.67444 Eigenvalues --- 0.72977 0.75757 0.77125 0.80640 0.87616 Eigenvalues --- 0.91874 0.93829 0.96002 0.98271 0.99662 Eigenvalues --- 0.99941 1.05369 1.31447 1.500351000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.90917 -0.73968 -0.19524 -0.14737 -0.08533 DIIS coeff's: 0.12195 0.25094 -0.03196 -0.01557 -0.05570 DIIS coeff's: -0.03492 0.01089 0.01179 0.00398 -0.00295 Cosine: 0.988 > 0.500 Length: 1.096 GDIIS step was calculated using 15 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.00949070 RMS(Int)= 0.00005592 Iteration 2 RMS(Cart)= 0.00007895 RMS(Int)= 0.00000109 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000109 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.06785 -0.00000 -0.00065 0.00001 -0.00064 3.06720 R2 3.02502 0.00013 0.00038 0.00010 0.00048 3.02550 R3 3.04912 -0.00011 -0.00009 -0.00012 -0.00022 3.04890 R4 2.78029 0.00006 0.00010 0.00004 0.00014 2.78043 R5 3.12407 -0.00039 -0.00044 -0.00029 -0.00073 3.12334 R6 3.01759 -0.00007 -0.00039 -0.00003 -0.00042 3.01717 R7 3.01641 0.00010 0.00028 0.00009 0.00037 3.01679 R8 2.78672 0.00008 0.00013 0.00000 0.00013 2.78685 R9 2.71967 -0.00020 -0.00037 -0.00028 -0.00065 2.71902 R10 1.83633 0.00016 0.00012 0.00010 0.00022 1.83655 R11 1.83688 0.00013 0.00007 0.00009 0.00017 1.83705 R12 1.86416 0.00039 0.00072 -0.00008 0.00064 1.86480 R13 2.65037 -0.00001 0.00018 0.00022 0.00040 2.65077 R14 1.87183 -0.00004 -0.00005 -0.00006 -0.00011 1.87172 R15 2.66323 -0.00013 -0.00027 0.00019 -0.00008 2.66314 R16 1.85044 -0.00006 0.00017 0.00014 0.00031 1.85075 R17 2.69294 0.00009 0.00004 0.00014 0.00018 2.69312 R18 2.75596 0.00017 -0.00006 0.00031 0.00025 2.75620 R19 2.34538 0.00000 0.00005 -0.00002 0.00003 2.34540 R20 2.56303 0.00015 0.00003 0.00008 0.00011 2.56314 R21 1.90877 0.00012 0.00009 0.00006 0.00016 1.90892 R22 1.90447 0.00011 0.00007 0.00006 0.00012 1.90459 R23 2.77294 0.00021 0.00016 0.00014 0.00030 2.77324 R24 2.69970 -0.00002 -0.00019 -0.00008 -0.00027 2.69943 R25 2.57504 0.00012 0.00014 0.00009 0.00022 2.57527 R26 2.55249 0.00023 0.00027 0.00018 0.00045 2.55294 R27 2.51046 -0.00009 -0.00004 -0.00009 -0.00013 2.51032 R28 2.86720 -0.00001 0.00014 0.00005 0.00019 2.86739 R29 2.06980 0.00001 0.00006 -0.00002 0.00004 2.06984 R30 2.06683 0.00003 0.00012 0.00009 0.00021 2.06704 R31 2.91592 0.00013 -0.00011 0.00028 0.00017 2.91609 R32 2.06987 -0.00001 -0.00009 -0.00004 -0.00013 2.06974 R33 2.90634 -0.00021 -0.00098 -0.00009 -0.00107 2.90527 R34 2.06791 -0.00000 -0.00003 0.00001 -0.00002 2.06788 R35 2.92083 -0.00032 -0.00073 0.00007 -0.00066 2.92018 R36 2.08157 0.00002 0.00001 -0.00006 -0.00005 2.08152 R37 2.08094 0.00005 0.00038 -0.00014 0.00024 2.08118 R38 2.70234 0.00013 0.00021 0.00014 0.00035 2.70268 R39 2.56945 -0.00004 -0.00003 -0.00007 -0.00010 2.56934 R40 2.04268 0.00009 0.00023 0.00002 0.00026 2.04294 R41 2.04583 0.00011 0.00016 0.00008 0.00024 2.04607 A1 1.72312 -0.00027 -0.00138 -0.00030 -0.00168 1.72144 A2 1.86405 0.00006 -0.00002 0.00004 0.00002 1.86407 A3 1.96054 0.00006 0.00103 0.00017 0.00121 1.96175 A4 1.77509 0.00002 0.00116 0.00007 0.00123 1.77632 A5 2.09284 0.00009 0.00004 0.00000 0.00005 2.09288 A6 2.01319 0.00001 -0.00090 -0.00002 -0.00092 2.01227 A7 1.74569 0.00009 0.00053 0.00005 0.00057 1.74627 A8 1.83996 -0.00020 -0.00007 -0.00022 -0.00029 1.83967 A9 1.98783 -0.00000 -0.00051 0.00018 -0.00033 1.98751 A10 1.79527 0.00004 -0.00024 -0.00013 -0.00037 1.79490 A11 2.00578 0.00001 0.00043 -0.00018 0.00024 2.00602 A12 2.05319 0.00006 -0.00005 0.00025 0.00020 2.05339 A13 2.23699 -0.00001 0.00007 0.00010 0.00017 2.23716 A14 2.20501 0.00038 0.00115 0.00063 0.00178 2.20679 A15 1.93364 -0.00001 -0.00125 -0.00016 -0.00141 1.93223 A16 1.97625 0.00001 0.00020 -0.00003 0.00017 1.97642 A17 1.98416 0.00002 -0.00063 0.00014 -0.00049 1.98367 A18 1.85788 0.00010 0.00037 0.00005 0.00042 1.85831 A19 1.82330 -0.00040 -0.00235 -0.00016 -0.00251 1.82079 A20 1.90652 -0.00005 0.00019 0.00011 0.00030 1.90682 A21 2.05145 -0.00000 0.00031 0.00003 0.00034 2.05179 A22 2.11207 0.00001 0.00041 0.00005 0.00046 2.11253 A23 2.06938 -0.00000 0.00036 0.00005 0.00042 2.06979 A24 2.02073 0.00015 -0.00022 0.00026 0.00005 2.02078 A25 2.15161 -0.00008 0.00023 -0.00018 0.00005 2.15167 A26 2.11077 -0.00006 -0.00001 -0.00007 -0.00008 2.11069 A27 2.09659 -0.00002 -0.00023 -0.00008 -0.00031 2.09627 A28 1.84330 -0.00015 -0.00102 -0.00027 -0.00130 1.84200 A29 1.91510 0.00003 0.00075 0.00021 0.00096 1.91606 A30 1.91525 0.00008 -0.00041 0.00006 -0.00035 1.91490 A31 1.91988 0.00007 0.00047 -0.00002 0.00045 1.92033 A32 1.95288 0.00000 0.00027 0.00008 0.00036 1.95323 A33 1.91613 -0.00003 -0.00007 -0.00006 -0.00013 1.91600 A34 1.91268 -0.00003 -0.00023 0.00029 0.00007 1.91274 A35 1.82209 -0.00003 -0.00029 0.00050 0.00020 1.82229 A36 1.93833 -0.00004 0.00031 -0.00030 0.00001 1.93834 A37 2.00499 0.00015 0.00081 -0.00026 0.00055 2.00554 A38 1.87245 -0.00003 -0.00011 -0.00030 -0.00041 1.87204 A39 1.91414 -0.00001 -0.00048 0.00007 -0.00041 1.91373 A40 1.88801 0.00004 -0.00009 -0.00017 -0.00026 1.88775 A41 1.86527 -0.00007 -0.00037 -0.00002 -0.00038 1.86489 A42 1.88679 -0.00000 -0.00011 -0.00010 -0.00021 1.88659 A43 2.00721 0.00004 0.00066 0.00029 0.00095 2.00816 A44 1.91163 -0.00004 -0.00027 -0.00031 -0.00057 1.91105 A45 1.90111 0.00003 0.00013 0.00029 0.00042 1.90153 A46 2.00216 0.00017 -0.00015 0.00014 -0.00001 2.00216 A47 1.90756 -0.00017 -0.00131 0.00028 -0.00102 1.90654 A48 1.95456 0.00002 0.00036 -0.00012 0.00024 1.95480 A49 1.77481 -0.00003 -0.00081 -0.00000 -0.00082 1.77398 A50 1.88992 -0.00001 0.00102 -0.00022 0.00080 1.89072 A51 1.92659 0.00001 0.00084 -0.00008 0.00077 1.92735 A52 1.89932 0.00002 0.00046 -0.00037 0.00010 1.89942 A53 1.91452 -0.00027 -0.00217 -0.00026 -0.00242 1.91210 A54 1.93960 0.00013 0.00121 -0.00053 0.00068 1.94028 A55 1.80616 0.00021 -0.00010 0.00044 0.00033 1.80649 A56 1.95211 -0.00005 0.00052 0.00029 0.00081 1.95292 A57 1.94728 -0.00004 -0.00007 0.00047 0.00040 1.94768 A58 2.05423 0.00008 0.00003 0.00017 0.00020 2.05443 A59 2.16510 -0.00010 -0.00006 -0.00020 -0.00026 2.16484 A60 2.06385 0.00002 0.00003 0.00002 0.00005 2.06390 A61 2.03737 0.00001 0.00009 -0.00001 0.00008 2.03744 A62 2.09656 -0.00002 -0.00012 -0.00003 -0.00015 2.09641 A63 2.14909 0.00000 0.00004 0.00004 0.00008 2.14917 A64 2.10278 0.00005 -0.00013 0.00003 -0.00010 2.10269 A65 2.05728 -0.00005 -0.00010 -0.00008 -0.00018 2.05710 A66 2.12297 -0.00000 0.00022 0.00005 0.00027 2.12324 A67 2.03846 -0.00000 0.00002 -0.00004 -0.00002 2.03845 A68 2.14907 -0.00000 -0.00015 0.00002 -0.00012 2.14894 A69 2.09510 0.00001 0.00012 0.00002 0.00014 2.09525 D1 -0.75331 -0.00001 0.01043 0.00017 0.01060 -0.74271 D2 1.08130 -0.00006 0.01118 0.00015 0.01133 1.09262 D3 -2.97821 0.00003 0.01073 0.00026 0.01100 -2.96721 D4 2.58490 0.00002 0.00334 0.00026 0.00359 2.58849 D5 0.67729 0.00003 0.00346 0.00028 0.00375 0.68104 D6 -1.56679 -0.00007 0.00361 0.00025 0.00386 -1.56293 D7 1.74886 0.00021 0.01737 0.00357 0.02094 1.76981 D8 -2.73717 -0.00007 0.01628 0.00329 0.01957 -2.71760 D9 -0.44339 0.00007 0.01666 0.00333 0.01999 -0.42339 D10 3.10454 0.00003 -0.00020 0.00118 0.00098 3.10552 D11 1.24659 0.00002 -0.00010 0.00136 0.00126 1.24785 D12 -1.02989 0.00009 0.00040 0.00108 0.00148 -1.02841 D13 -0.97080 0.00004 -0.01012 -0.00159 -0.01172 -0.98251 D14 0.92292 -0.00013 -0.01010 -0.00185 -0.01195 0.91097 D15 -3.10689 -0.00001 -0.01007 -0.00176 -0.01182 -3.11872 D16 -1.47603 0.00008 0.00040 0.00021 0.00062 -1.47542 D17 2.98560 0.00004 -0.00006 0.00027 0.00021 2.98581 D18 0.76192 -0.00004 -0.00039 0.00045 0.00007 0.76199 D19 -2.88481 0.00002 -0.01509 -0.00238 -0.01747 -2.90228 D20 1.32978 0.00001 -0.01546 -0.00231 -0.01777 1.31201 D21 -0.77702 -0.00002 -0.01558 -0.00241 -0.01799 -0.79501 D22 0.51400 0.00008 0.00194 0.00049 0.00243 0.51643 D23 2.49352 0.00004 -0.00002 0.00076 0.00074 2.49426 D24 -1.64916 -0.00006 0.00038 0.00078 0.00116 -1.64801 D25 2.52679 -0.00006 -0.00759 0.00011 -0.00748 2.51931 D26 0.56220 -0.00018 -0.00660 -0.00008 -0.00667 0.55553 D27 -1.59934 -0.00002 -0.00581 -0.00013 -0.00594 -1.60528 D28 -2.70679 -0.00012 0.00076 0.00118 0.00194 -2.70485 D29 -0.55081 0.00002 0.00143 0.00133 0.00276 -0.54805 D30 1.51071 -0.00004 0.00085 0.00155 0.00240 1.51311 D31 2.37604 0.00008 -0.00349 -0.00064 -0.00413 2.37191 D32 0.20545 0.00005 -0.00401 -0.00088 -0.00489 0.20057 D33 -1.83855 0.00006 -0.00392 -0.00115 -0.00507 -1.84362 D34 0.14438 -0.00002 -0.00189 -0.00034 -0.00223 0.14215 D35 -3.01652 -0.00001 -0.00154 -0.00039 -0.00193 -3.01846 D36 2.94584 -0.00000 0.00174 0.00011 0.00185 2.94768 D37 -0.21506 0.00000 0.00209 0.00005 0.00214 -0.21292 D38 -2.89626 0.00009 0.00185 -0.00016 0.00170 -2.89456 D39 1.34271 0.00006 0.00187 -0.00083 0.00104 1.34375 D40 -0.79011 0.00001 0.00204 -0.00053 0.00151 -0.78860 D41 0.23194 0.00009 0.00275 0.00120 0.00395 0.23588 D42 -1.81228 0.00006 0.00277 0.00052 0.00329 -1.80899 D43 2.33809 0.00001 0.00293 0.00082 0.00375 2.34184 D44 -0.11662 0.00003 -0.00161 0.00020 -0.00141 -0.11803 D45 3.02038 -0.00004 -0.00216 0.00015 -0.00201 3.01837 D46 3.03803 0.00003 -0.00248 -0.00112 -0.00360 3.03443 D47 -0.10816 -0.00004 -0.00304 -0.00116 -0.00420 -0.11236 D48 -3.06991 0.00002 0.00055 -0.00058 -0.00002 -3.06993 D49 0.05319 0.00001 0.00034 -0.00055 -0.00021 0.05298 D50 0.05762 0.00001 0.00149 0.00085 0.00233 0.05995 D51 -3.10247 0.00001 0.00128 0.00088 0.00215 -3.10031 D52 -3.06725 -0.00003 0.00179 0.00066 0.00245 -3.06480 D53 0.07925 0.00004 0.00239 0.00070 0.00309 0.08234 D54 3.11813 -0.00001 0.00004 -0.00002 0.00003 3.11816 D55 -0.00352 -0.00001 -0.00032 0.00004 -0.00027 -0.00380 D56 1.01786 0.00003 -0.00207 -0.00011 -0.00217 1.01569 D57 3.10097 -0.00001 -0.00218 -0.00007 -0.00225 3.09872 D58 -1.03485 0.00003 -0.00174 0.00028 -0.00146 -1.03631 D59 3.08327 0.00002 -0.00152 -0.00002 -0.00154 3.08173 D60 -1.11680 -0.00002 -0.00163 0.00002 -0.00161 -1.11842 D61 1.03055 0.00002 -0.00119 0.00036 -0.00083 1.02973 D62 -1.06521 0.00003 -0.00109 -0.00005 -0.00114 -1.06635 D63 1.01790 -0.00000 -0.00120 -0.00001 -0.00122 1.01668 D64 -3.11793 0.00003 -0.00076 0.00033 -0.00043 -3.11836 D65 2.72123 -0.00018 -0.00053 -0.00091 -0.00145 2.71979 D66 0.66489 -0.00004 0.00162 -0.00132 0.00030 0.66519 D67 -1.36483 -0.00003 0.00066 -0.00115 -0.00049 -1.36531 D68 -1.46689 -0.00016 -0.00056 -0.00036 -0.00091 -1.46781 D69 2.75995 -0.00002 0.00160 -0.00076 0.00083 2.76078 D70 0.73023 -0.00001 0.00064 -0.00059 0.00005 0.73028 D71 0.64323 -0.00011 -0.00050 -0.00087 -0.00137 0.64186 D72 -1.41311 0.00003 0.00166 -0.00128 0.00037 -1.41273 D73 2.84036 0.00004 0.00069 -0.00111 -0.00041 2.83994 D74 -1.81261 0.00016 0.00730 0.00029 0.00759 -1.80502 D75 0.22257 -0.00003 0.00497 0.00005 0.00503 0.22760 D76 2.32099 0.00001 0.00510 0.00102 0.00612 2.32711 D77 2.37488 0.00013 0.00727 0.00034 0.00761 2.38249 D78 -1.87312 -0.00006 0.00494 0.00010 0.00504 -1.86807 D79 0.22530 -0.00002 0.00507 0.00107 0.00614 0.23144 D80 0.22192 0.00013 0.00704 0.00031 0.00736 0.22927 D81 2.25710 -0.00006 0.00472 0.00007 0.00479 2.26189 D82 -1.92767 -0.00001 0.00484 0.00104 0.00589 -1.92178 D83 -0.62538 -0.00007 -0.00332 0.00016 -0.00315 -0.62854 D84 -2.64982 -0.00008 -0.00284 0.00047 -0.00237 -2.65219 D85 1.53166 -0.00012 -0.00337 -0.00037 -0.00374 1.52793 D86 1.49791 0.00003 -0.00453 0.00046 -0.00407 1.49384 D87 -0.52653 0.00002 -0.00405 0.00077 -0.00329 -0.52982 D88 -2.62823 -0.00002 -0.00458 -0.00007 -0.00465 -2.63288 D89 -2.78250 0.00001 -0.00345 0.00017 -0.00328 -2.78578 D90 1.47624 -0.00000 -0.00297 0.00049 -0.00249 1.47376 D91 -0.62546 -0.00004 -0.00350 -0.00036 -0.00386 -0.62931 D92 3.11447 -0.00002 -0.00161 -0.00031 -0.00192 3.11255 D93 0.00868 -0.00002 -0.00139 -0.00059 -0.00198 0.00670 D94 -0.04772 -0.00001 -0.00124 -0.00037 -0.00161 -0.04933 D95 3.12968 -0.00001 -0.00102 -0.00065 -0.00167 3.12801 D96 0.01819 0.00001 0.00059 -0.00010 0.00049 0.01868 D97 3.12514 0.00001 0.00037 0.00018 0.00055 3.12569 D98 -3.10420 0.00001 0.00081 -0.00012 0.00069 -3.10352 D99 0.00275 0.00001 0.00059 0.00015 0.00074 0.00349 Item Value Threshold Converged? Maximum Force 0.000405 0.002500 YES RMS Force 0.000099 0.001667 YES Maximum Displacement 0.074083 0.010000 NO RMS Displacement 0.009482 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.946631 0.000000 3 O 1.623093 1.652799 0.000000 4 O 1.601026 3.080093 2.444929 0.000000 5 O 1.613410 3.450515 2.598385 2.494132 0.000000 6 O 4.089185 1.596618 2.490438 4.453587 4.741527 7 O 3.498221 1.596415 2.584977 2.894325 4.295007 8 O 7.221205 7.237294 7.765792 5.820755 7.012454 9 O 6.225364 6.806786 6.937432 4.670167 6.529058 10 O 4.106811 3.755190 4.300463 2.715622 4.330221 11 O 1.471342 4.158644 2.572811 2.660379 2.607012 12 O 3.500299 1.474735 2.622923 3.653213 3.295916 13 O 8.033675 7.000200 8.046353 6.742134 7.852255 14 N 8.804947 6.762027 8.227747 8.199048 8.266242 15 N 5.964914 4.811499 5.875788 4.857607 5.740891 16 N 8.133260 6.497886 7.822496 7.167745 7.761795 17 C 2.714801 4.209520 3.789719 1.438844 2.957961 18 C 5.466308 4.885985 5.637471 4.101376 5.472652 19 C 3.908185 4.542343 4.576576 2.354230 4.259494 20 C 5.838886 5.931148 6.391072 4.478462 5.631888 21 C 5.239798 5.930735 6.033820 3.773830 5.306074 22 C 7.393254 6.101610 7.263201 6.256783 7.129619 23 C 7.724402 5.866881 7.266394 6.990191 7.254138 24 C 5.412263 3.945459 5.132651 4.623954 5.038985 25 C 6.401088 4.572329 5.924999 5.815719 5.899473 26 H 2.157900 4.137587 3.112242 3.331067 0.971859 27 H 4.215420 2.172350 2.641998 4.549634 5.152213 28 H 3.476850 2.187817 2.998912 2.489575 4.119799 29 H 7.655677 7.288815 8.014588 6.270300 7.448750 30 H 7.024659 7.419379 7.688746 5.481888 7.194177 31 H 9.697406 7.642772 9.128966 9.003460 9.197839 32 H 8.806310 6.621367 8.109515 8.370061 8.237743 33 H 3.108416 5.108447 4.424939 2.082487 3.451393 34 H 2.910811 4.327171 4.003726 2.080534 2.524454 35 H 6.175134 5.442667 6.248390 4.721517 6.381917 36 H 4.171611 4.786681 4.739993 2.583174 4.875511 37 H 5.661209 5.864416 6.283671 4.511568 5.157188 38 H 5.321717 6.469491 6.359247 4.021896 5.220028 39 H 4.354381 3.055087 4.106961 3.689667 3.994634 40 H 6.325254 4.347682 5.710872 6.008064 5.733669 6 7 8 9 10 6 O 0.000000 7 O 2.496119 0.000000 8 O 8.665099 6.407944 0.000000 9 O 8.173311 5.746553 2.611221 0.000000 10 O 5.173429 2.880721 3.593025 3.228667 0.000000 11 O 4.986926 4.661101 8.333305 7.025968 5.361079 12 O 2.590266 2.628407 6.923957 7.004585 3.829074 13 O 8.152206 6.133502 2.689199 4.592415 4.051075 14 N 7.403507 6.706556 6.698610 8.447348 6.200501 15 N 6.053842 4.182989 3.255226 4.454713 2.363746 16 N 7.441546 6.003818 4.588172 6.416615 4.725692 17 C 5.705921 3.885619 4.734371 3.642993 2.410223 18 C 6.236562 3.993592 2.481724 3.026646 1.425137 19 C 5.988193 3.726526 3.617152 2.397532 1.458520 20 C 7.409702 5.209187 1.402727 2.414917 2.346653 21 C 7.413164 5.127347 2.404976 1.409275 2.406421 22 C 7.215325 5.414117 3.331684 5.069404 3.659835 23 C 6.707837 5.665648 5.455768 7.105981 4.875643 24 C 5.148226 3.729827 4.436990 5.449169 2.716545 25 C 5.506523 4.591442 5.436533 6.729751 4.061835 26 H 5.247441 5.133489 7.866553 7.377383 5.297845 27 H 0.972125 2.639736 9.022946 8.267604 5.466855 28 H 3.395537 0.986809 5.435632 4.818503 1.896168 29 H 8.634111 6.422448 0.990472 3.304334 3.784074 30 H 8.793355 6.359157 1.972089 0.979377 3.703959 31 H 8.252492 7.461662 6.973570 8.843946 6.844321 32 H 7.110945 6.762957 7.494271 9.113205 6.621972 33 H 6.532056 4.779456 5.193916 3.734401 3.366818 34 H 5.895419 4.300982 4.662138 4.148010 2.693705 35 H 6.647329 4.293571 2.611820 2.894358 2.086228 36 H 6.069753 3.727282 4.211522 2.381741 2.077515 37 H 7.399086 5.433243 2.082938 3.341540 2.728722 38 H 8.003395 5.860783 2.916820 2.078448 3.251384 39 H 4.411371 3.048900 4.790297 5.369649 2.336963 40 H 5.123156 4.715539 6.397568 7.562518 4.689664 11 12 13 14 15 11 O 0.000000 12 O 4.859961 0.000000 13 O 9.359038 6.552811 0.000000 14 N 10.273612 5.747716 4.574060 0.000000 15 N 7.365475 4.281821 2.286871 4.053577 0.000000 16 N 9.578113 5.738960 2.289645 2.285956 2.385925 17 C 3.621524 4.424584 6.116287 8.137013 4.486246 18 C 6.739107 4.699597 2.657067 5.513308 1.467536 19 C 4.893301 4.786716 4.919063 7.556757 3.606764 20 C 6.992439 5.637982 3.068513 6.366322 2.538208 21 C 6.164575 5.947067 4.409576 7.724871 3.730772 22 C 8.789805 5.517923 1.241134 3.536774 1.428476 23 C 9.193988 4.933142 3.477116 1.356357 2.697535 24 C 6.874189 3.136370 3.528595 3.621392 1.362773 25 C 7.871699 3.537282 4.024790 2.414907 2.363300 26 H 2.660259 3.957080 8.764174 8.982995 6.654816 27 H 4.903245 3.427063 8.604912 8.183054 6.588044 28 H 4.727911 2.824892 5.340519 6.424061 3.416848 29 H 8.855341 6.917958 1.750657 5.988805 2.867712 30 H 7.900320 7.484300 4.083133 8.236643 4.405081 31 H 11.166958 6.696704 4.638263 1.010159 4.597220 32 H 10.258122 5.547538 5.478466 1.007868 4.661929 33 H 3.587323 5.420151 6.903528 9.188942 5.462110 34 H 3.943197 4.182039 6.020818 7.705282 4.302867 35 H 7.379406 5.443153 2.443619 5.843935 2.075349 36 H 4.964199 5.321897 5.418255 8.229473 4.287864 37 H 6.853881 5.341413 3.523355 6.127244 2.660731 38 H 6.108070 6.413033 5.223065 8.398315 4.534927 39 H 5.821952 2.258200 4.380560 4.536937 2.098324 40 H 7.772384 3.135345 5.106996 2.715537 3.344019 16 17 18 19 20 16 N 0.000000 17 C 6.850335 0.000000 18 C 3.688837 3.527255 0.000000 19 C 5.969831 1.517357 2.351399 0.000000 20 C 4.471812 3.437051 1.543128 2.420967 0.000000 21 C 5.882726 2.577223 2.394064 1.537401 1.545291 22 C 1.350957 5.802862 2.453121 4.788512 3.209951 23 C 1.328406 6.857682 4.159156 6.217280 5.044569 24 C 2.771744 4.529632 2.491130 4.051335 3.495577 25 C 2.426380 5.818299 3.729911 5.410339 4.676843 26 H 8.607511 3.779563 6.421693 5.159859 6.505494 27 H 8.073993 5.889158 6.601681 6.144444 7.781476 28 H 5.448980 3.176338 3.053982 2.817833 4.230832 29 H 3.792833 5.333665 2.444336 4.143152 1.933035 30 H 6.099161 4.409547 3.110502 3.142399 2.318742 31 H 2.443155 8.883254 6.012447 8.184121 6.829121 32 H 3.206697 8.444738 6.118065 8.002339 7.027913 33 H 7.824706 1.095311 4.379542 2.154159 4.041506 34 H 6.558502 1.093829 3.598785 2.176604 3.333693 35 H 3.851163 4.231607 1.095258 2.840188 2.171969 36 H 6.591213 2.146643 2.965037 1.094277 3.223355 37 H 4.483880 3.435371 2.159547 2.870483 1.101492 38 H 6.639189 2.628920 3.339598 2.199822 2.203057 39 H 3.851860 3.755191 2.687661 3.567261 3.612108 40 H 3.410058 6.183204 4.607710 6.003420 5.531175 21 22 23 24 25 21 C 0.000000 22 C 4.595175 0.000000 23 C 6.378087 2.321680 0.000000 24 C 4.515089 2.428799 2.376394 0.000000 25 C 5.822631 2.788070 1.430197 1.359639 0.000000 26 H 6.148677 8.025011 8.037139 5.897703 6.664867 27 H 7.627339 7.755755 7.440320 5.820988 6.286956 28 H 4.165006 4.702450 5.261785 3.167477 4.238560 29 H 3.170137 2.574511 4.796395 4.150386 4.993565 30 H 1.904771 4.755610 6.930154 5.546028 6.738685 31 H 8.238488 3.791882 2.031735 4.403813 3.315090 32 H 8.315390 4.371667 2.065248 3.965778 2.629585 33 H 2.866304 6.717476 7.898804 5.596261 6.890797 34 H 2.849838 5.607826 6.473265 4.194469 5.396203 35 H 2.793914 2.584279 4.535311 3.241295 4.344307 36 H 2.157236 5.389767 6.895853 4.793974 6.135911 37 H 2.188484 3.408890 4.860683 3.289148 4.376434 38 H 1.101314 5.398560 7.077363 5.188209 6.463027 39 H 4.312225 3.395148 3.382034 1.081075 2.135424 40 H 6.568155 3.870692 2.215901 2.120193 1.082731 26 27 28 29 30 26 H 0.000000 27 H 5.642897 0.000000 28 H 5.042253 3.604884 0.000000 29 H 8.331547 9.027130 5.491730 0.000000 30 H 8.049347 8.946740 5.406727 2.645615 0.000000 31 H 9.936451 8.992626 7.152477 6.171142 8.541567 32 H 8.891380 7.936997 6.609251 6.841575 8.980828 33 H 4.093925 6.616991 4.126673 5.919530 4.568714 34 H 3.318815 6.237731 3.596294 5.248852 4.753686 35 H 7.344496 6.908240 3.413703 2.399648 2.877351 36 H 5.750125 6.056690 2.929570 4.698241 3.266955 37 H 5.966162 7.874139 4.499716 2.547362 3.285257 38 H 5.954336 8.234700 4.932372 3.820897 2.494387 39 H 4.864398 5.081152 2.518327 4.707712 5.644451 40 H 6.399760 5.993114 4.548209 6.020024 7.650460 31 32 33 34 35 31 H 0.000000 32 H 1.735120 0.000000 33 H 9.916792 9.517835 0.000000 34 H 8.487843 7.986328 1.790809 0.000000 35 H 6.205648 6.513768 4.982222 4.500686 0.000000 36 H 8.815857 8.675402 2.475192 3.071566 3.091005 37 H 6.671920 6.724554 4.082594 2.983227 3.051991 38 H 8.943544 8.964527 2.606112 2.711913 3.857272 39 H 5.385843 4.725554 4.843659 3.414026 3.555362 40 H 3.713978 2.513202 7.261122 5.699926 5.279973 36 37 38 39 40 36 H 0.000000 37 H 3.863415 0.000000 38 H 2.854543 2.420254 0.000000 39 H 4.326911 3.339883 4.896913 0.000000 40 H 6.732875 5.126535 7.136858 2.469180 0.000000 Framework group C1[X(C9H15N3O11P2)] Deg. of freedom 114 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.583465 0.408902 0.566067 2 15 0 2.153343 -1.868722 -0.638015 3 8 0 3.499102 -0.989860 -0.252946 4 8 0 2.343853 1.160407 -0.113555 5 8 0 3.018393 0.116112 2.048652 6 8 0 2.823561 -3.053649 -1.472247 7 8 0 1.402215 -1.022614 -1.764268 8 8 0 -3.186382 2.913430 0.360371 9 8 0 -1.243654 4.019355 -0.989153 10 8 0 -0.324373 0.952315 -0.573847 11 8 0 4.925252 1.010184 0.512087 12 8 0 1.366896 -2.299935 0.532626 13 8 0 -4.366213 0.679254 -0.560635 14 7 0 -4.204042 -3.694939 0.766828 15 7 0 -2.319286 -0.198365 -0.041351 16 7 0 -4.299115 -1.526833 0.048584 17 6 0 1.479003 2.123194 0.515212 18 6 0 -1.740604 1.078128 -0.476500 19 6 0 0.287378 2.266552 -0.413148 20 6 0 -1.955477 2.255007 0.498196 21 6 0 -0.816150 3.213849 0.085305 22 6 0 -3.733416 -0.325166 -0.198530 23 6 0 -3.560982 -2.527220 0.516612 24 6 0 -1.577012 -1.219916 0.471105 25 6 0 -2.160095 -2.408897 0.779254 26 1 0 3.749204 0.016414 2.681490 27 1 0 3.352186 -2.740990 -2.225789 28 1 0 0.812089 -0.318894 -1.403266 29 1 0 -3.831589 2.237042 0.032892 30 1 0 -2.204976 4.132236 -0.839834 31 1 0 -5.165560 -3.772538 0.467021 32 1 0 -3.690202 -4.539596 0.962582 33 1 0 1.998806 3.082708 0.609254 34 1 0 1.184224 1.763337 1.505197 35 1 0 -2.181986 1.320245 -1.449203 36 1 0 0.628899 2.604934 -1.396155 37 1 0 -1.796325 1.888236 1.524566 38 1 0 -0.476978 3.829219 0.933347 39 1 0 -0.516749 -1.056494 0.604744 40 1 0 -1.561136 -3.220765 1.172224 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2622824 0.1435111 0.1030804 413 basis functions, 808 primitive gaussians, 413 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2953.1533734277 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -2026.58272749 A.U. after 10 cycles Convg = 0.7547D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000187504 RMS 0.000036706 Step number 43 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.21D+00 RLast= 6.24D-02 DXMaxT set to 1.93D-01 Eigenvalues --- 0.00143 0.00318 0.00529 0.00937 0.01282 Eigenvalues --- 0.01422 0.01695 0.01877 0.02036 0.02582 Eigenvalues --- 0.02598 0.02628 0.02875 0.02880 0.03185 Eigenvalues --- 0.03251 0.03440 0.03610 0.03805 0.04014 Eigenvalues --- 0.04314 0.04526 0.05283 0.05381 0.05489 Eigenvalues --- 0.05655 0.05740 0.05831 0.06103 0.06463 Eigenvalues --- 0.06999 0.07230 0.07245 0.07907 0.09208 Eigenvalues --- 0.10993 0.11396 0.11610 0.12840 0.13874 Eigenvalues --- 0.14404 0.14548 0.14821 0.15368 0.15654 Eigenvalues --- 0.15735 0.15983 0.15997 0.16001 0.16030 Eigenvalues --- 0.16114 0.16229 0.16398 0.17753 0.18003 Eigenvalues --- 0.18506 0.19361 0.19875 0.21065 0.21527 Eigenvalues --- 0.21731 0.22103 0.22562 0.23358 0.24760 Eigenvalues --- 0.24969 0.25262 0.26110 0.26854 0.28220 Eigenvalues --- 0.28406 0.29284 0.30186 0.33800 0.34067 Eigenvalues --- 0.34241 0.34305 0.34393 0.34674 0.35962 Eigenvalues --- 0.38651 0.41061 0.43175 0.44398 0.46451 Eigenvalues --- 0.47984 0.49020 0.49382 0.50635 0.51350 Eigenvalues --- 0.51759 0.52262 0.53369 0.55399 0.57548 Eigenvalues --- 0.61078 0.61272 0.62475 0.65438 0.67356 Eigenvalues --- 0.73094 0.74719 0.77116 0.78431 0.87972 Eigenvalues --- 0.91693 0.93038 0.95924 0.98189 0.99741 Eigenvalues --- 0.99944 1.04504 1.31982 1.441541000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.55920 -0.48059 -1.26969 1.06921 0.47823 DIIS coeff's: -0.19744 -0.07618 -0.03873 0.02539 -0.19666 DIIS coeff's: 0.11662 0.03370 -0.00838 -0.02315 0.02408 DIIS coeff's: -0.01560 Cosine: 0.781 > 0.500 Length: 1.977 GDIIS step was calculated using 16 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.00190619 RMS(Int)= 0.00000413 Iteration 2 RMS(Cart)= 0.00000326 RMS(Int)= 0.00000352 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000352 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.06720 0.00007 -0.00016 0.00010 -0.00006 3.06715 R2 3.02550 0.00004 0.00014 0.00008 0.00022 3.02572 R3 3.04890 -0.00007 -0.00019 0.00000 -0.00019 3.04871 R4 2.78043 0.00001 0.00005 -0.00002 0.00003 2.78047 R5 3.12334 -0.00019 -0.00055 -0.00004 -0.00059 3.12275 R6 3.01717 0.00007 -0.00018 0.00013 -0.00005 3.01712 R7 3.01679 0.00004 0.00004 0.00010 0.00015 3.01693 R8 2.78685 0.00000 0.00006 -0.00003 0.00003 2.78688 R9 2.71902 -0.00014 -0.00040 -0.00012 -0.00051 2.71851 R10 1.83655 0.00005 0.00012 0.00004 0.00015 1.83670 R11 1.83705 0.00005 0.00008 0.00005 0.00012 1.83717 R12 1.86480 0.00003 0.00037 -0.00013 0.00024 1.86504 R13 2.65077 -0.00007 0.00006 -0.00016 -0.00010 2.65067 R14 1.87172 -0.00000 -0.00000 -0.00004 -0.00004 1.87168 R15 2.66314 0.00015 0.00042 -0.00002 0.00040 2.66354 R16 1.85075 -0.00002 0.00011 -0.00008 0.00003 1.85079 R17 2.69312 -0.00004 0.00008 -0.00016 -0.00008 2.69304 R18 2.75620 0.00011 0.00032 0.00013 0.00044 2.75665 R19 2.34540 -0.00001 0.00005 -0.00006 -0.00001 2.34540 R20 2.56314 0.00005 0.00012 0.00001 0.00014 2.56328 R21 1.90892 0.00003 0.00010 0.00001 0.00011 1.90903 R22 1.90459 0.00003 0.00009 0.00000 0.00009 1.90469 R23 2.77324 -0.00001 0.00016 -0.00001 0.00014 2.77339 R24 2.69943 -0.00007 -0.00027 -0.00001 -0.00028 2.69915 R25 2.57527 0.00006 0.00015 0.00005 0.00020 2.57547 R26 2.55294 0.00010 0.00029 0.00005 0.00034 2.55328 R27 2.51032 -0.00004 -0.00009 -0.00005 -0.00014 2.51018 R28 2.86739 -0.00001 0.00010 0.00001 0.00010 2.86749 R29 2.06984 0.00001 0.00003 0.00001 0.00004 2.06988 R30 2.06704 0.00001 0.00011 -0.00003 0.00008 2.06712 R31 2.91609 -0.00001 0.00015 -0.00004 0.00012 2.91621 R32 2.06974 0.00000 0.00000 -0.00003 -0.00003 2.06971 R33 2.90527 -0.00001 -0.00058 0.00009 -0.00050 2.90477 R34 2.06788 -0.00001 -0.00002 -0.00003 -0.00005 2.06784 R35 2.92018 0.00000 -0.00009 -0.00013 -0.00022 2.91995 R36 2.08152 0.00000 0.00003 -0.00004 -0.00001 2.08151 R37 2.08118 -0.00003 0.00010 -0.00013 -0.00003 2.08115 R38 2.70268 0.00007 0.00022 0.00004 0.00026 2.70294 R39 2.56934 -0.00003 -0.00009 -0.00002 -0.00011 2.56924 R40 2.04294 0.00002 0.00008 0.00002 0.00010 2.04303 R41 2.04607 0.00003 0.00012 0.00001 0.00013 2.04620 A1 1.72144 -0.00013 -0.00062 -0.00017 -0.00079 1.72065 A2 1.86407 0.00001 0.00005 -0.00000 0.00005 1.86412 A3 1.96175 0.00003 0.00027 0.00003 0.00030 1.96204 A4 1.77632 0.00004 0.00020 0.00017 0.00037 1.77669 A5 2.09288 0.00003 0.00005 -0.00001 0.00005 2.09293 A6 2.01227 0.00000 -0.00003 -0.00003 -0.00006 2.01220 A7 1.74627 0.00004 0.00027 0.00004 0.00031 1.74658 A8 1.83967 -0.00008 -0.00046 -0.00005 -0.00051 1.83915 A9 1.98751 0.00001 -0.00001 0.00004 0.00003 1.98754 A10 1.79490 -0.00000 -0.00003 -0.00005 -0.00008 1.79482 A11 2.00602 -0.00001 0.00006 -0.00009 -0.00003 2.00598 A12 2.05339 0.00003 0.00016 0.00010 0.00026 2.05364 A13 2.23716 -0.00003 0.00052 -0.00018 0.00034 2.23750 A14 2.20679 0.00013 0.00091 0.00001 0.00093 2.20771 A15 1.93223 0.00001 -0.00025 0.00005 -0.00019 1.93203 A16 1.97642 -0.00001 0.00004 -0.00011 -0.00007 1.97635 A17 1.98367 0.00002 -0.00008 0.00012 0.00005 1.98372 A18 1.85831 -0.00006 -0.00000 -0.00032 -0.00032 1.85799 A19 1.82079 0.00010 -0.00048 0.00019 -0.00029 1.82050 A20 1.90682 -0.00002 0.00021 0.00004 0.00023 1.90706 A21 2.05179 -0.00000 0.00002 -0.00001 0.00002 2.05181 A22 2.11253 0.00000 0.00011 -0.00003 0.00008 2.11261 A23 2.06979 -0.00000 0.00005 0.00000 0.00006 2.06986 A24 2.02078 -0.00003 -0.00003 -0.00003 -0.00006 2.02071 A25 2.15167 0.00002 0.00004 0.00003 0.00007 2.15173 A26 2.11069 0.00001 0.00000 0.00000 0.00001 2.11070 A27 2.09627 -0.00000 -0.00012 0.00001 -0.00012 2.09616 A28 1.84200 -0.00006 -0.00025 0.00002 -0.00024 1.84177 A29 1.91606 0.00002 0.00017 0.00018 0.00035 1.91641 A30 1.91490 0.00003 0.00026 -0.00022 0.00004 1.91494 A31 1.92033 0.00003 0.00023 -0.00014 0.00009 1.92042 A32 1.95323 -0.00001 -0.00022 0.00015 -0.00007 1.95316 A33 1.91600 -0.00001 -0.00017 0.00001 -0.00016 1.91584 A34 1.91274 -0.00000 -0.00010 -0.00012 -0.00022 1.91253 A35 1.82229 0.00002 0.00019 0.00006 0.00025 1.82254 A36 1.93834 -0.00001 0.00000 0.00006 0.00007 1.93841 A37 2.00554 -0.00003 0.00015 -0.00013 0.00002 2.00555 A38 1.87204 0.00001 -0.00006 -0.00007 -0.00012 1.87192 A39 1.91373 0.00000 -0.00018 0.00020 0.00002 1.91375 A40 1.88775 -0.00003 0.00003 -0.00010 -0.00007 1.88768 A41 1.86489 -0.00000 -0.00005 -0.00007 -0.00014 1.86475 A42 1.88659 0.00001 -0.00039 0.00018 -0.00021 1.88638 A43 2.00816 0.00004 0.00042 0.00004 0.00046 2.00862 A44 1.91105 -0.00001 -0.00016 -0.00006 -0.00023 1.91083 A45 1.90153 -0.00001 0.00011 0.00003 0.00014 1.90166 A46 2.00216 -0.00003 -0.00016 -0.00008 -0.00024 2.00192 A47 1.90654 0.00000 -0.00030 -0.00022 -0.00052 1.90602 A48 1.95480 0.00001 0.00004 0.00008 0.00013 1.95493 A49 1.77398 0.00002 0.00001 0.00006 0.00004 1.77402 A50 1.89072 -0.00001 0.00008 0.00014 0.00022 1.89094 A51 1.92735 0.00000 0.00038 0.00001 0.00039 1.92774 A52 1.89942 -0.00001 -0.00007 -0.00014 -0.00021 1.89921 A53 1.91210 0.00003 -0.00048 0.00007 -0.00041 1.91169 A54 1.94028 -0.00002 -0.00018 0.00016 -0.00002 1.94025 A55 1.80649 -0.00000 0.00032 0.00002 0.00033 1.80682 A56 1.95292 0.00000 0.00017 -0.00003 0.00015 1.95307 A57 1.94768 0.00000 0.00025 -0.00010 0.00016 1.94784 A58 2.05443 -0.00002 0.00011 -0.00004 0.00007 2.05450 A59 2.16484 0.00003 -0.00010 0.00006 -0.00004 2.16480 A60 2.06390 -0.00001 -0.00001 -0.00002 -0.00003 2.06388 A61 2.03744 0.00001 0.00010 -0.00001 0.00009 2.03753 A62 2.09641 -0.00002 -0.00014 -0.00000 -0.00014 2.09626 A63 2.14917 0.00000 0.00004 0.00002 0.00006 2.14923 A64 2.10269 0.00001 -0.00002 -0.00000 -0.00002 2.10266 A65 2.05710 -0.00001 -0.00017 0.00002 -0.00015 2.05695 A66 2.12324 0.00000 0.00018 -0.00002 0.00016 2.12340 A67 2.03845 -0.00001 -0.00005 -0.00002 -0.00007 2.03838 A68 2.14894 0.00001 -0.00003 0.00001 -0.00002 2.14892 A69 2.09525 0.00001 0.00008 0.00000 0.00009 2.09533 D1 -0.74271 -0.00005 -0.00001 -0.00047 -0.00048 -0.74319 D2 1.09262 -0.00005 -0.00001 -0.00034 -0.00035 1.09227 D3 -2.96721 -0.00002 0.00018 -0.00037 -0.00019 -2.96740 D4 2.58849 -0.00000 0.00032 -0.00019 0.00013 2.58862 D5 0.68104 0.00001 0.00039 -0.00018 0.00021 0.68125 D6 -1.56293 -0.00004 0.00021 -0.00029 -0.00007 -1.56301 D7 1.76981 0.00010 0.00403 0.00147 0.00550 1.77530 D8 -2.71760 -0.00002 0.00344 0.00135 0.00479 -2.71281 D9 -0.42339 0.00004 0.00366 0.00145 0.00511 -0.41828 D10 3.10552 0.00005 0.00148 0.00102 0.00250 3.10802 D11 1.24785 0.00006 0.00154 0.00108 0.00262 1.25047 D12 -1.02841 0.00007 0.00172 0.00095 0.00268 -1.02573 D13 -0.98251 0.00002 -0.00167 -0.00075 -0.00242 -0.98493 D14 0.91097 -0.00005 -0.00209 -0.00080 -0.00289 0.90808 D15 -3.11872 -0.00002 -0.00187 -0.00078 -0.00265 -3.12137 D16 -1.47542 0.00002 0.00034 0.00018 0.00052 -1.47490 D17 2.98581 0.00000 0.00019 0.00017 0.00037 2.98618 D18 0.76199 -0.00001 0.00003 0.00027 0.00030 0.76229 D19 -2.90228 0.00003 -0.00231 -0.00066 -0.00297 -2.90525 D20 1.31201 0.00002 -0.00252 -0.00060 -0.00312 1.30889 D21 -0.79501 0.00000 -0.00258 -0.00059 -0.00317 -0.79818 D22 0.51643 -0.00000 0.00148 0.00092 0.00240 0.51883 D23 2.49426 0.00001 0.00117 0.00080 0.00197 2.49624 D24 -1.64801 0.00002 0.00147 0.00072 0.00219 -1.64582 D25 2.51931 0.00003 -0.00163 -0.00008 -0.00172 2.51759 D26 0.55553 0.00002 -0.00173 -0.00007 -0.00179 0.55375 D27 -1.60528 0.00001 -0.00157 -0.00011 -0.00168 -1.60696 D28 -2.70485 0.00004 0.00119 0.00033 0.00152 -2.70332 D29 -0.54805 0.00002 0.00143 0.00014 0.00157 -0.54648 D30 1.51311 0.00003 0.00132 0.00045 0.00177 1.51488 D31 2.37191 0.00001 -0.00097 -0.00015 -0.00111 2.37080 D32 0.20057 -0.00001 -0.00147 -0.00009 -0.00155 0.19901 D33 -1.84362 -0.00000 -0.00136 -0.00017 -0.00153 -1.84515 D34 0.14215 -0.00000 -0.00067 0.00001 -0.00066 0.14149 D35 -3.01846 -0.00000 -0.00051 -0.00007 -0.00058 -3.01904 D36 2.94768 -0.00001 0.00002 -0.00012 -0.00011 2.94757 D37 -0.21292 -0.00001 0.00018 -0.00021 -0.00003 -0.21295 D38 -2.89456 -0.00001 0.00004 -0.00023 -0.00018 -2.89474 D39 1.34375 -0.00001 -0.00023 -0.00014 -0.00036 1.34339 D40 -0.78860 -0.00001 -0.00004 -0.00026 -0.00030 -0.78890 D41 0.23588 0.00001 0.00116 0.00016 0.00132 0.23720 D42 -1.80899 0.00000 0.00089 0.00025 0.00114 -1.80785 D43 2.34184 0.00001 0.00107 0.00013 0.00120 2.34305 D44 -0.11803 0.00001 -0.00009 0.00012 0.00003 -0.11799 D45 3.01837 0.00001 -0.00059 0.00022 -0.00037 3.01800 D46 3.03443 -0.00001 -0.00118 -0.00025 -0.00143 3.03300 D47 -0.11236 -0.00001 -0.00168 -0.00015 -0.00184 -0.11419 D48 -3.06993 -0.00001 -0.00019 -0.00015 -0.00033 -3.07027 D49 0.05298 -0.00001 -0.00036 -0.00045 -0.00081 0.05218 D50 0.05995 0.00001 0.00099 0.00026 0.00125 0.06120 D51 -3.10031 0.00001 0.00081 -0.00004 0.00077 -3.09954 D52 -3.06480 0.00000 0.00071 0.00005 0.00076 -3.06404 D53 0.08234 0.00000 0.00125 -0.00005 0.00119 0.08353 D54 3.11816 0.00000 -0.00001 0.00007 0.00007 3.11822 D55 -0.00380 0.00000 -0.00017 0.00016 -0.00002 -0.00381 D56 1.01569 0.00000 0.00013 0.00019 0.00033 1.01602 D57 3.09872 0.00000 0.00036 0.00005 0.00040 3.09913 D58 -1.03631 0.00001 0.00068 0.00006 0.00074 -1.03557 D59 3.08173 0.00001 0.00031 0.00034 0.00066 3.08239 D60 -1.11842 0.00000 0.00054 0.00020 0.00073 -1.11769 D61 1.02973 0.00001 0.00086 0.00021 0.00107 1.03080 D62 -1.06635 0.00001 0.00010 0.00037 0.00047 -1.06588 D63 1.01668 0.00000 0.00033 0.00022 0.00054 1.01723 D64 -3.11836 0.00001 0.00065 0.00024 0.00088 -3.11747 D65 2.71979 0.00000 -0.00130 -0.00037 -0.00168 2.71811 D66 0.66519 -0.00000 -0.00086 -0.00011 -0.00097 0.66422 D67 -1.36531 -0.00001 -0.00129 -0.00021 -0.00151 -1.36682 D68 -1.46781 -0.00001 -0.00121 -0.00056 -0.00177 -1.46958 D69 2.76078 -0.00001 -0.00077 -0.00029 -0.00106 2.75973 D70 0.73028 -0.00001 -0.00120 -0.00039 -0.00160 0.72868 D71 0.64186 -0.00000 -0.00132 -0.00058 -0.00190 0.63996 D72 -1.41273 -0.00000 -0.00088 -0.00032 -0.00119 -1.41393 D73 2.83994 -0.00001 -0.00132 -0.00042 -0.00173 2.83821 D74 -1.80502 -0.00003 0.00137 -0.00003 0.00133 -1.80369 D75 0.22760 0.00000 0.00093 0.00000 0.00094 0.22854 D76 2.32711 0.00000 0.00153 -0.00012 0.00141 2.32851 D77 2.38249 -0.00001 0.00110 0.00013 0.00123 2.38372 D78 -1.86807 0.00002 0.00067 0.00016 0.00083 -1.86724 D79 0.23144 0.00002 0.00126 0.00004 0.00130 0.23274 D80 0.22927 -0.00002 0.00093 0.00016 0.00109 0.23036 D81 2.26189 0.00001 0.00050 0.00019 0.00069 2.26259 D82 -1.92178 0.00001 0.00109 0.00007 0.00116 -1.92062 D83 -0.62854 0.00003 0.00009 0.00012 0.00021 -0.62833 D84 -2.65219 0.00003 0.00022 0.00024 0.00045 -2.65173 D85 1.52793 0.00002 -0.00031 0.00031 -0.00001 1.52792 D86 1.49384 0.00001 -0.00024 -0.00004 -0.00028 1.49355 D87 -0.52982 0.00001 -0.00011 0.00008 -0.00004 -0.52985 D88 -2.63288 0.00000 -0.00064 0.00015 -0.00050 -2.63338 D89 -2.78578 0.00001 -0.00001 0.00015 0.00014 -2.78564 D90 1.47376 0.00001 0.00011 0.00027 0.00039 1.47414 D91 -0.62931 0.00000 -0.00042 0.00034 -0.00007 -0.62939 D92 3.11255 -0.00000 -0.00071 0.00003 -0.00068 3.11187 D93 0.00670 -0.00001 -0.00089 0.00006 -0.00083 0.00587 D94 -0.04933 -0.00000 -0.00053 -0.00005 -0.00059 -0.04991 D95 3.12801 -0.00001 -0.00072 -0.00003 -0.00075 3.12727 D96 0.01868 -0.00000 0.00010 -0.00015 -0.00005 0.01863 D97 3.12569 0.00000 0.00028 -0.00018 0.00010 3.12579 D98 -3.10352 -0.00000 0.00028 0.00016 0.00044 -3.10307 D99 0.00349 0.00000 0.00046 0.00013 0.00059 0.00408 Item Value Threshold Converged? Maximum Force 0.000188 0.002500 YES RMS Force 0.000037 0.001667 YES Maximum Displacement 0.009501 0.010000 YES RMS Displacement 0.001906 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.6231 -DE/DX = 0.0001 ! ! R2 R(1,4) 1.601 -DE/DX = 0.0 ! ! R3 R(1,5) 1.6134 -DE/DX = -0.0001 ! ! R4 R(1,11) 1.4713 -DE/DX = 0.0 ! ! R5 R(2,3) 1.6528 -DE/DX = -0.0002 ! ! R6 R(2,6) 1.5966 -DE/DX = 0.0001 ! ! R7 R(2,7) 1.5964 -DE/DX = 0.0 ! ! R8 R(2,12) 1.4747 -DE/DX = 0.0 ! ! R9 R(4,17) 1.4388 -DE/DX = -0.0001 ! ! R10 R(5,26) 0.9719 -DE/DX = 0.0001 ! ! R11 R(6,27) 0.9721 -DE/DX = 0.0 ! ! R12 R(7,28) 0.9868 -DE/DX = 0.0 ! ! R13 R(8,20) 1.4027 -DE/DX = -0.0001 ! ! R14 R(8,29) 0.9905 -DE/DX = 0.0 ! ! R15 R(9,21) 1.4093 -DE/DX = 0.0002 ! ! R16 R(9,30) 0.9794 -DE/DX = 0.0 ! ! R17 R(10,18) 1.4251 -DE/DX = 0.0 ! ! R18 R(10,19) 1.4585 -DE/DX = 0.0001 ! ! R19 R(13,22) 1.2411 -DE/DX = 0.0 ! ! R20 R(14,23) 1.3564 -DE/DX = 0.0001 ! ! R21 R(14,31) 1.0102 -DE/DX = 0.0 ! ! R22 R(14,32) 1.0079 -DE/DX = 0.0 ! ! R23 R(15,18) 1.4675 -DE/DX = 0.0 ! ! R24 R(15,22) 1.4285 -DE/DX = -0.0001 ! ! R25 R(15,24) 1.3628 -DE/DX = 0.0001 ! ! R26 R(16,22) 1.351 -DE/DX = 0.0001 ! ! R27 R(16,23) 1.3284 -DE/DX = 0.0 ! ! R28 R(17,19) 1.5174 -DE/DX = 0.0 ! ! R29 R(17,33) 1.0953 -DE/DX = 0.0 ! ! R30 R(17,34) 1.0938 -DE/DX = 0.0 ! ! R31 R(18,20) 1.5431 -DE/DX = 0.0 ! ! R32 R(18,35) 1.0953 -DE/DX = 0.0 ! ! R33 R(19,21) 1.5374 -DE/DX = 0.0 ! ! R34 R(19,36) 1.0943 -DE/DX = 0.0 ! ! R35 R(20,21) 1.5453 -DE/DX = 0.0 ! ! R36 R(20,37) 1.1015 -DE/DX = 0.0 ! ! R37 R(21,38) 1.1013 -DE/DX = 0.0 ! ! R38 R(23,25) 1.4302 -DE/DX = 0.0001 ! ! R39 R(24,25) 1.3596 -DE/DX = 0.0 ! ! R40 R(24,39) 1.0811 -DE/DX = 0.0 ! ! R41 R(25,40) 1.0827 -DE/DX = 0.0 ! ! A1 A(3,1,4) 98.6311 -DE/DX = -0.0001 ! ! A2 A(3,1,5) 106.8034 -DE/DX = 0.0 ! ! A3 A(3,1,11) 112.3999 -DE/DX = 0.0 ! ! A4 A(4,1,5) 101.7756 -DE/DX = 0.0 ! ! A5 A(4,1,11) 119.9134 -DE/DX = 0.0 ! ! A6 A(5,1,11) 115.2944 -DE/DX = 0.0 ! ! A7 A(3,2,6) 100.0537 -DE/DX = 0.0 ! ! A8 A(3,2,7) 105.4051 -DE/DX = -0.0001 ! ! A9 A(3,2,12) 113.8758 -DE/DX = 0.0 ! ! A10 A(6,2,7) 102.8402 -DE/DX = 0.0 ! ! A11 A(6,2,12) 114.9364 -DE/DX = 0.0 ! ! A12 A(7,2,12) 117.6504 -DE/DX = 0.0 ! ! A13 A(1,3,2) 128.1798 -DE/DX = 0.0 ! ! A14 A(1,4,17) 126.4395 -DE/DX = 0.0001 ! ! A15 A(1,5,26) 110.7084 -DE/DX = 0.0 ! ! A16 A(2,6,27) 113.2403 -DE/DX = 0.0 ! ! A17 A(2,7,28) 113.656 -DE/DX = 0.0 ! ! A18 A(20,8,29) 106.4731 -DE/DX = -0.0001 ! ! A19 A(21,9,30) 104.3234 -DE/DX = 0.0001 ! ! A20 A(18,10,19) 109.2528 -DE/DX = 0.0 ! ! A21 A(23,14,31) 117.5591 -DE/DX = 0.0 ! ! A22 A(23,14,32) 121.0392 -DE/DX = 0.0 ! ! A23 A(31,14,32) 118.5904 -DE/DX = 0.0 ! ! A24 A(18,15,22) 115.7819 -DE/DX = 0.0 ! ! A25 A(18,15,24) 123.2814 -DE/DX = 0.0 ! ! A26 A(22,15,24) 120.9336 -DE/DX = 0.0 ! ! A27 A(22,16,23) 120.1076 -DE/DX = 0.0 ! ! A28 A(4,17,19) 105.539 -DE/DX = -0.0001 ! ! A29 A(4,17,33) 109.7823 -DE/DX = 0.0 ! ! A30 A(4,17,34) 109.7157 -DE/DX = 0.0 ! ! A31 A(19,17,33) 110.0268 -DE/DX = 0.0 ! ! A32 A(19,17,34) 111.9121 -DE/DX = 0.0 ! ! A33 A(33,17,34) 109.7786 -DE/DX = 0.0 ! ! A34 A(10,18,15) 109.5922 -DE/DX = 0.0 ! ! A35 A(10,18,20) 104.4094 -DE/DX = 0.0 ! ! A36 A(10,18,35) 111.0588 -DE/DX = 0.0 ! ! A37 A(15,18,20) 114.9089 -DE/DX = 0.0 ! ! A38 A(15,18,35) 107.2601 -DE/DX = 0.0 ! ! A39 A(20,18,35) 109.6487 -DE/DX = 0.0 ! ! A40 A(10,19,17) 108.16 -DE/DX = 0.0 ! ! A41 A(10,19,21) 106.8503 -DE/DX = 0.0 ! ! A42 A(10,19,36) 108.0934 -DE/DX = 0.0 ! ! A43 A(17,19,21) 115.0589 -DE/DX = 0.0 ! ! A44 A(17,19,36) 109.4954 -DE/DX = 0.0 ! ! A45 A(21,19,36) 108.9494 -DE/DX = 0.0 ! ! A46 A(8,20,18) 114.7152 -DE/DX = 0.0 ! ! A47 A(8,20,21) 109.2368 -DE/DX = 0.0 ! ! A48 A(8,20,37) 112.002 -DE/DX = 0.0 ! ! A49 A(18,20,21) 101.6417 -DE/DX = 0.0 ! ! A50 A(18,20,37) 108.3302 -DE/DX = 0.0 ! ! A51 A(21,20,37) 110.4293 -DE/DX = 0.0 ! ! A52 A(9,21,19) 108.8285 -DE/DX = 0.0 ! ! A53 A(9,21,20) 109.5552 -DE/DX = 0.0 ! ! A54 A(9,21,38) 111.1698 -DE/DX = 0.0 ! ! A55 A(19,21,20) 103.5043 -DE/DX = 0.0 ! ! A56 A(19,21,38) 111.8939 -DE/DX = 0.0 ! ! A57 A(20,21,38) 111.5938 -DE/DX = 0.0 ! ! A58 A(13,22,15) 117.7101 -DE/DX = 0.0 ! ! A59 A(13,22,16) 124.0362 -DE/DX = 0.0 ! ! A60 A(15,22,16) 118.2529 -DE/DX = 0.0 ! ! A61 A(14,23,16) 116.7369 -DE/DX = 0.0 ! ! A62 A(14,23,25) 120.1152 -DE/DX = 0.0 ! ! A63 A(16,23,25) 123.1384 -DE/DX = 0.0 ! ! A64 A(15,24,25) 120.475 -DE/DX = 0.0 ! ! A65 A(15,24,39) 117.8632 -DE/DX = 0.0 ! ! A66 A(25,24,39) 121.6529 -DE/DX = 0.0 ! ! A67 A(23,25,24) 116.7944 -DE/DX = 0.0 ! ! A68 A(23,25,40) 123.1253 -DE/DX = 0.0 ! ! A69 A(24,25,40) 120.0487 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) -42.5542 -DE/DX = 0.0 ! ! D2 D(5,1,3,2) 62.6026 -DE/DX = 0.0 ! ! D3 D(11,1,3,2) -170.0087 -DE/DX = 0.0 ! ! D4 D(3,1,4,17) 148.3096 -DE/DX = 0.0 ! ! D5 D(5,1,4,17) 39.0208 -DE/DX = 0.0 ! ! D6 D(11,1,4,17) -89.5495 -DE/DX = 0.0 ! ! D7 D(3,1,5,26) 101.4024 -DE/DX = 0.0001 ! ! D8 D(4,1,5,26) -155.7071 -DE/DX = 0.0 ! ! D9 D(11,1,5,26) -24.2585 -DE/DX = 0.0 ! ! D10 D(6,2,3,1) 177.9334 -DE/DX = 0.0 ! ! D11 D(7,2,3,1) 71.4965 -DE/DX = 0.0001 ! ! D12 D(12,2,3,1) -58.9233 -DE/DX = 0.0001 ! ! D13 D(3,2,6,27) -56.2938 -DE/DX = 0.0 ! ! D14 D(7,2,6,27) 52.1947 -DE/DX = -0.0001 ! ! D15 D(12,2,6,27) -178.6895 -DE/DX = 0.0 ! ! D16 D(3,2,7,28) -84.5353 -DE/DX = 0.0 ! ! D17 D(6,2,7,28) 171.0744 -DE/DX = 0.0 ! ! D18 D(12,2,7,28) 43.6588 -DE/DX = 0.0 ! ! D19 D(1,4,17,19) -166.2884 -DE/DX = 0.0 ! ! D20 D(1,4,17,33) 75.1727 -DE/DX = 0.0 ! ! D21 D(1,4,17,34) -45.5507 -DE/DX = 0.0 ! ! D22 D(29,8,20,18) 29.5893 -DE/DX = 0.0 ! ! D23 D(29,8,20,21) 142.9108 -DE/DX = 0.0 ! ! D24 D(29,8,20,37) -94.4237 -DE/DX = 0.0 ! ! D25 D(30,9,21,19) 144.3458 -DE/DX = 0.0 ! ! D26 D(30,9,21,20) 31.8298 -DE/DX = 0.0 ! ! D27 D(30,9,21,38) -91.9756 -DE/DX = 0.0 ! ! D28 D(19,10,18,15) -154.9762 -DE/DX = 0.0 ! ! D29 D(19,10,18,20) -31.4011 -DE/DX = 0.0 ! ! D30 D(19,10,18,35) 86.6948 -DE/DX = 0.0 ! ! D31 D(18,10,19,17) 135.9006 -DE/DX = 0.0 ! ! D32 D(18,10,19,21) 11.4916 -DE/DX = 0.0 ! ! D33 D(18,10,19,36) -105.6317 -DE/DX = 0.0 ! ! D34 D(31,14,23,16) 8.1445 -DE/DX = 0.0 ! ! D35 D(31,14,23,25) -172.9448 -DE/DX = 0.0 ! ! D36 D(32,14,23,16) 168.8899 -DE/DX = 0.0 ! ! D37 D(32,14,23,25) -12.1995 -DE/DX = 0.0 ! ! D38 D(22,15,18,10) -165.846 -DE/DX = 0.0 ! ! D39 D(22,15,18,20) 76.9914 -DE/DX = 0.0 ! ! D40 D(22,15,18,35) -45.1834 -DE/DX = 0.0 ! ! D41 D(24,15,18,10) 13.5151 -DE/DX = 0.0 ! ! D42 D(24,15,18,20) -103.6475 -DE/DX = 0.0 ! ! D43 D(24,15,18,35) 134.1778 -DE/DX = 0.0 ! ! D44 D(18,15,22,13) -6.7626 -DE/DX = 0.0 ! ! D45 D(18,15,22,16) 172.9399 -DE/DX = 0.0 ! ! D46 D(24,15,22,13) 173.8601 -DE/DX = 0.0 ! ! D47 D(24,15,22,16) -6.4375 -DE/DX = 0.0 ! ! D48 D(18,15,24,25) -175.8943 -DE/DX = 0.0 ! ! D49 D(18,15,24,39) 3.0357 -DE/DX = 0.0 ! ! D50 D(22,15,24,25) 3.4351 -DE/DX = 0.0 ! ! D51 D(22,15,24,39) -177.6349 -DE/DX = 0.0 ! ! D52 D(23,16,22,13) -175.6001 -DE/DX = 0.0 ! ! D53 D(23,16,22,15) 4.7178 -DE/DX = 0.0 ! ! D54 D(22,16,23,14) 178.6571 -DE/DX = 0.0 ! ! D55 D(22,16,23,25) -0.2176 -DE/DX = 0.0 ! ! D56 D(4,17,19,10) 58.1947 -DE/DX = 0.0 ! ! D57 D(4,17,19,21) 177.5439 -DE/DX = 0.0 ! ! D58 D(4,17,19,36) -59.3764 -DE/DX = 0.0 ! ! D59 D(33,17,19,10) 176.5703 -DE/DX = 0.0 ! ! D60 D(33,17,19,21) -64.0806 -DE/DX = 0.0 ! ! D61 D(33,17,19,36) 58.9991 -DE/DX = 0.0 ! ! D62 D(34,17,19,10) -61.0976 -DE/DX = 0.0 ! ! D63 D(34,17,19,21) 58.2516 -DE/DX = 0.0 ! ! D64 D(34,17,19,36) -178.6687 -DE/DX = 0.0 ! ! D65 D(10,18,20,8) 155.8323 -DE/DX = 0.0 ! ! D66 D(10,18,20,21) 38.1128 -DE/DX = 0.0 ! ! D67 D(10,18,20,37) -78.2267 -DE/DX = 0.0 ! ! D68 D(15,18,20,8) -84.0992 -DE/DX = 0.0 ! ! D69 D(15,18,20,21) 158.1812 -DE/DX = 0.0 ! ! D70 D(15,18,20,37) 41.8417 -DE/DX = 0.0 ! ! D71 D(35,18,20,8) 36.7759 -DE/DX = 0.0 ! ! D72 D(35,18,20,21) -80.9436 -DE/DX = 0.0 ! ! D73 D(35,18,20,37) 162.7168 -DE/DX = 0.0 ! ! D74 D(10,19,21,9) -103.4203 -DE/DX = 0.0 ! ! D75 D(10,19,21,20) 13.0404 -DE/DX = 0.0 ! ! D76 D(10,19,21,38) 133.3333 -DE/DX = 0.0 ! ! D77 D(17,19,21,9) 136.5067 -DE/DX = 0.0 ! ! D78 D(17,19,21,20) -107.0327 -DE/DX = 0.0 ! ! D79 D(17,19,21,38) 13.2603 -DE/DX = 0.0 ! ! D80 D(36,19,21,9) 13.1363 -DE/DX = 0.0 ! ! D81 D(36,19,21,20) 129.597 -DE/DX = 0.0 ! ! D82 D(36,19,21,38) -110.1101 -DE/DX = 0.0 ! ! D83 D(8,20,21,9) -36.0125 -DE/DX = 0.0 ! ! D84 D(8,20,21,19) -151.9592 -DE/DX = 0.0 ! ! D85 D(8,20,21,38) 87.5438 -DE/DX = 0.0 ! ! D86 D(18,20,21,9) 85.5905 -DE/DX = 0.0 ! ! D87 D(18,20,21,19) -30.3562 -DE/DX = 0.0 ! ! D88 D(18,20,21,38) -150.8532 -DE/DX = 0.0 ! ! D89 D(37,20,21,9) -159.6133 -DE/DX = 0.0 ! ! D90 D(37,20,21,19) 84.44 -DE/DX = 0.0 ! ! D91 D(37,20,21,38) -36.057 -DE/DX = 0.0 ! ! D92 D(14,23,25,24) 178.3357 -DE/DX = 0.0 ! ! D93 D(14,23,25,40) 0.3839 -DE/DX = 0.0 ! ! D94 D(16,23,25,24) -2.8261 -DE/DX = 0.0 ! ! D95 D(16,23,25,40) 179.2221 -DE/DX = 0.0 ! ! D96 D(15,24,25,23) 1.0704 -DE/DX = 0.0 ! ! D97 D(15,24,25,40) 179.0888 -DE/DX = 0.0 ! ! D98 D(39,24,25,23) -177.8184 -DE/DX = 0.0 ! ! D99 D(39,24,25,40) 0.2 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.946631 0.000000 3 O 1.623093 1.652799 0.000000 4 O 1.601026 3.080093 2.444929 0.000000 5 O 1.613410 3.450515 2.598385 2.494132 0.000000 6 O 4.089185 1.596618 2.490438 4.453587 4.741527 7 O 3.498221 1.596415 2.584977 2.894325 4.295007 8 O 7.221205 7.237294 7.765792 5.820755 7.012454 9 O 6.225364 6.806786 6.937432 4.670167 6.529058 10 O 4.106811 3.755190 4.300463 2.715622 4.330221 11 O 1.471342 4.158644 2.572811 2.660379 2.607012 12 O 3.500299 1.474735 2.622923 3.653213 3.295916 13 O 8.033675 7.000200 8.046353 6.742134 7.852255 14 N 8.804947 6.762027 8.227747 8.199048 8.266242 15 N 5.964914 4.811499 5.875788 4.857607 5.740891 16 N 8.133260 6.497886 7.822496 7.167745 7.761795 17 C 2.714801 4.209520 3.789719 1.438844 2.957961 18 C 5.466308 4.885985 5.637471 4.101376 5.472652 19 C 3.908185 4.542343 4.576576 2.354230 4.259494 20 C 5.838886 5.931148 6.391072 4.478462 5.631888 21 C 5.239798 5.930735 6.033820 3.773830 5.306074 22 C 7.393254 6.101610 7.263201 6.256783 7.129619 23 C 7.724402 5.866881 7.266394 6.990191 7.254138 24 C 5.412263 3.945459 5.132651 4.623954 5.038985 25 C 6.401088 4.572329 5.924999 5.815719 5.899473 26 H 2.157900 4.137587 3.112242 3.331067 0.971859 27 H 4.215420 2.172350 2.641998 4.549634 5.152213 28 H 3.476850 2.187817 2.998912 2.489575 4.119799 29 H 7.655677 7.288815 8.014588 6.270300 7.448750 30 H 7.024659 7.419379 7.688746 5.481888 7.194177 31 H 9.697406 7.642772 9.128966 9.003460 9.197839 32 H 8.806310 6.621367 8.109515 8.370061 8.237743 33 H 3.108416 5.108447 4.424939 2.082487 3.451393 34 H 2.910811 4.327171 4.003726 2.080534 2.524454 35 H 6.175134 5.442667 6.248390 4.721517 6.381917 36 H 4.171611 4.786681 4.739993 2.583174 4.875511 37 H 5.661209 5.864416 6.283671 4.511568 5.157188 38 H 5.321717 6.469491 6.359247 4.021896 5.220028 39 H 4.354381 3.055087 4.106961 3.689667 3.994634 40 H 6.325254 4.347682 5.710872 6.008064 5.733669 6 7 8 9 10 6 O 0.000000 7 O 2.496119 0.000000 8 O 8.665099 6.407944 0.000000 9 O 8.173311 5.746553 2.611221 0.000000 10 O 5.173429 2.880721 3.593025 3.228667 0.000000 11 O 4.986926 4.661101 8.333305 7.025968 5.361079 12 O 2.590266 2.628407 6.923957 7.004585 3.829074 13 O 8.152206 6.133502 2.689199 4.592415 4.051075 14 N 7.403507 6.706556 6.698610 8.447348 6.200501 15 N 6.053842 4.182989 3.255226 4.454713 2.363746 16 N 7.441546 6.003818 4.588172 6.416615 4.725692 17 C 5.705921 3.885619 4.734371 3.642993 2.410223 18 C 6.236562 3.993592 2.481724 3.026646 1.425137 19 C 5.988193 3.726526 3.617152 2.397532 1.458520 20 C 7.409702 5.209187 1.402727 2.414917 2.346653 21 C 7.413164 5.127347 2.404976 1.409275 2.406421 22 C 7.215325 5.414117 3.331684 5.069404 3.659835 23 C 6.707837 5.665648 5.455768 7.105981 4.875643 24 C 5.148226 3.729827 4.436990 5.449169 2.716545 25 C 5.506523 4.591442 5.436533 6.729751 4.061835 26 H 5.247441 5.133489 7.866553 7.377383 5.297845 27 H 0.972125 2.639736 9.022946 8.267604 5.466855 28 H 3.395537 0.986809 5.435632 4.818503 1.896168 29 H 8.634111 6.422448 0.990472 3.304334 3.784074 30 H 8.793355 6.359157 1.972089 0.979377 3.703959 31 H 8.252492 7.461662 6.973570 8.843946 6.844321 32 H 7.110945 6.762957 7.494271 9.113205 6.621972 33 H 6.532056 4.779456 5.193916 3.734401 3.366818 34 H 5.895419 4.300982 4.662138 4.148010 2.693705 35 H 6.647329 4.293571 2.611820 2.894358 2.086228 36 H 6.069753 3.727282 4.211522 2.381741 2.077515 37 H 7.399086 5.433243 2.082938 3.341540 2.728722 38 H 8.003395 5.860783 2.916820 2.078448 3.251384 39 H 4.411371 3.048900 4.790297 5.369649 2.336963 40 H 5.123156 4.715539 6.397568 7.562518 4.689664 11 12 13 14 15 11 O 0.000000 12 O 4.859961 0.000000 13 O 9.359038 6.552811 0.000000 14 N 10.273612 5.747716 4.574060 0.000000 15 N 7.365475 4.281821 2.286871 4.053577 0.000000 16 N 9.578113 5.738960 2.289645 2.285956 2.385925 17 C 3.621524 4.424584 6.116287 8.137013 4.486246 18 C 6.739107 4.699597 2.657067 5.513308 1.467536 19 C 4.893301 4.786716 4.919063 7.556757 3.606764 20 C 6.992439 5.637982 3.068513 6.366322 2.538208 21 C 6.164575 5.947067 4.409576 7.724871 3.730772 22 C 8.789805 5.517923 1.241134 3.536774 1.428476 23 C 9.193988 4.933142 3.477116 1.356357 2.697535 24 C 6.874189 3.136370 3.528595 3.621392 1.362773 25 C 7.871699 3.537282 4.024790 2.414907 2.363300 26 H 2.660259 3.957080 8.764174 8.982995 6.654816 27 H 4.903245 3.427063 8.604912 8.183054 6.588044 28 H 4.727911 2.824892 5.340519 6.424061 3.416848 29 H 8.855341 6.917958 1.750657 5.988805 2.867712 30 H 7.900320 7.484300 4.083133 8.236643 4.405081 31 H 11.166958 6.696704 4.638263 1.010159 4.597220 32 H 10.258122 5.547538 5.478466 1.007868 4.661929 33 H 3.587323 5.420151 6.903528 9.188942 5.462110 34 H 3.943197 4.182039 6.020818 7.705282 4.302867 35 H 7.379406 5.443153 2.443619 5.843935 2.075349 36 H 4.964199 5.321897 5.418255 8.229473 4.287864 37 H 6.853881 5.341413 3.523355 6.127244 2.660731 38 H 6.108070 6.413033 5.223065 8.398315 4.534927 39 H 5.821952 2.258200 4.380560 4.536937 2.098324 40 H 7.772384 3.135345 5.106996 2.715537 3.344019 16 17 18 19 20 16 N 0.000000 17 C 6.850335 0.000000 18 C 3.688837 3.527255 0.000000 19 C 5.969831 1.517357 2.351399 0.000000 20 C 4.471812 3.437051 1.543128 2.420967 0.000000 21 C 5.882726 2.577223 2.394064 1.537401 1.545291 22 C 1.350957 5.802862 2.453121 4.788512 3.209951 23 C 1.328406 6.857682 4.159156 6.217280 5.044569 24 C 2.771744 4.529632 2.491130 4.051335 3.495577 25 C 2.426380 5.818299 3.729911 5.410339 4.676843 26 H 8.607511 3.779563 6.421693 5.159859 6.505494 27 H 8.073993 5.889158 6.601681 6.144444 7.781476 28 H 5.448980 3.176338 3.053982 2.817833 4.230832 29 H 3.792833 5.333665 2.444336 4.143152 1.933035 30 H 6.099161 4.409547 3.110502 3.142399 2.318742 31 H 2.443155 8.883254 6.012447 8.184121 6.829121 32 H 3.206697 8.444738 6.118065 8.002339 7.027913 33 H 7.824706 1.095311 4.379542 2.154159 4.041506 34 H 6.558502 1.093829 3.598785 2.176604 3.333693 35 H 3.851163 4.231607 1.095258 2.840188 2.171969 36 H 6.591213 2.146643 2.965037 1.094277 3.223355 37 H 4.483880 3.435371 2.159547 2.870483 1.101492 38 H 6.639189 2.628920 3.339598 2.199822 2.203057 39 H 3.851860 3.755191 2.687661 3.567261 3.612108 40 H 3.410058 6.183204 4.607710 6.003420 5.531175 21 22 23 24 25 21 C 0.000000 22 C 4.595175 0.000000 23 C 6.378087 2.321680 0.000000 24 C 4.515089 2.428799 2.376394 0.000000 25 C 5.822631 2.788070 1.430197 1.359639 0.000000 26 H 6.148677 8.025011 8.037139 5.897703 6.664867 27 H 7.627339 7.755755 7.440320 5.820988 6.286956 28 H 4.165006 4.702450 5.261785 3.167477 4.238560 29 H 3.170137 2.574511 4.796395 4.150386 4.993565 30 H 1.904771 4.755610 6.930154 5.546028 6.738685 31 H 8.238488 3.791882 2.031735 4.403813 3.315090 32 H 8.315390 4.371667 2.065248 3.965778 2.629585 33 H 2.866304 6.717476 7.898804 5.596261 6.890797 34 H 2.849838 5.607826 6.473265 4.194469 5.396203 35 H 2.793914 2.584279 4.535311 3.241295 4.344307 36 H 2.157236 5.389767 6.895853 4.793974 6.135911 37 H 2.188484 3.408890 4.860683 3.289148 4.376434 38 H 1.101314 5.398560 7.077363 5.188209 6.463027 39 H 4.312225 3.395148 3.382034 1.081075 2.135424 40 H 6.568155 3.870692 2.215901 2.120193 1.082731 26 27 28 29 30 26 H 0.000000 27 H 5.642897 0.000000 28 H 5.042253 3.604884 0.000000 29 H 8.331547 9.027130 5.491730 0.000000 30 H 8.049347 8.946740 5.406727 2.645615 0.000000 31 H 9.936451 8.992626 7.152477 6.171142 8.541567 32 H 8.891380 7.936997 6.609251 6.841575 8.980828 33 H 4.093925 6.616991 4.126673 5.919530 4.568714 34 H 3.318815 6.237731 3.596294 5.248852 4.753686 35 H 7.344496 6.908240 3.413703 2.399648 2.877351 36 H 5.750125 6.056690 2.929570 4.698241 3.266955 37 H 5.966162 7.874139 4.499716 2.547362 3.285257 38 H 5.954336 8.234700 4.932372 3.820897 2.494387 39 H 4.864398 5.081152 2.518327 4.707712 5.644451 40 H 6.399760 5.993114 4.548209 6.020024 7.650460 31 32 33 34 35 31 H 0.000000 32 H 1.735120 0.000000 33 H 9.916792 9.517835 0.000000 34 H 8.487843 7.986328 1.790809 0.000000 35 H 6.205648 6.513768 4.982222 4.500686 0.000000 36 H 8.815857 8.675402 2.475192 3.071566 3.091005 37 H 6.671920 6.724554 4.082594 2.983227 3.051991 38 H 8.943544 8.964527 2.606112 2.711913 3.857272 39 H 5.385843 4.725554 4.843659 3.414026 3.555362 40 H 3.713978 2.513202 7.261122 5.699926 5.279973 36 37 38 39 40 36 H 0.000000 37 H 3.863415 0.000000 38 H 2.854543 2.420254 0.000000 39 H 4.326911 3.339883 4.896913 0.000000 40 H 6.732875 5.126535 7.136858 2.469180 0.000000 Framework group C1[X(C9H15N3O11P2)] Deg. of freedom 114 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.583465 0.408902 0.566067 2 15 0 2.153343 -1.868722 -0.638015 3 8 0 3.499102 -0.989860 -0.252946 4 8 0 2.343853 1.160407 -0.113555 5 8 0 3.018393 0.116112 2.048652 6 8 0 2.823561 -3.053649 -1.472247 7 8 0 1.402215 -1.022614 -1.764268 8 8 0 -3.186382 2.913430 0.360371 9 8 0 -1.243654 4.019355 -0.989153 10 8 0 -0.324373 0.952315 -0.573847 11 8 0 4.925252 1.010184 0.512087 12 8 0 1.366896 -2.299935 0.532626 13 8 0 -4.366213 0.679254 -0.560635 14 7 0 -4.204042 -3.694939 0.766828 15 7 0 -2.319286 -0.198365 -0.041351 16 7 0 -4.299115 -1.526833 0.048584 17 6 0 1.479003 2.123194 0.515212 18 6 0 -1.740604 1.078128 -0.476500 19 6 0 0.287378 2.266552 -0.413148 20 6 0 -1.955477 2.255007 0.498196 21 6 0 -0.816150 3.213849 0.085305 22 6 0 -3.733416 -0.325166 -0.198530 23 6 0 -3.560982 -2.527220 0.516612 24 6 0 -1.577012 -1.219916 0.471105 25 6 0 -2.160095 -2.408897 0.779254 26 1 0 3.749204 0.016414 2.681490 27 1 0 3.352186 -2.740990 -2.225789 28 1 0 0.812089 -0.318894 -1.403266 29 1 0 -3.831589 2.237042 0.032892 30 1 0 -2.204976 4.132236 -0.839834 31 1 0 -5.165560 -3.772538 0.467021 32 1 0 -3.690202 -4.539596 0.962582 33 1 0 1.998806 3.082708 0.609254 34 1 0 1.184224 1.763337 1.505197 35 1 0 -2.181986 1.320245 -1.449203 36 1 0 0.628899 2.604934 -1.396155 37 1 0 -1.796325 1.888236 1.524566 38 1 0 -0.476978 3.829219 0.933347 39 1 0 -0.516749 -1.056494 0.604744 40 1 0 -1.561136 -3.220765 1.172224 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2622824 0.1435111 0.1030804 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.27382 -77.27034 -19.21303 -19.21187 -19.21156 Alpha occ. eigenvalues -- -19.20898 -19.20821 -19.19553 -19.15594 -19.15353 Alpha occ. eigenvalues -- -19.13390 -19.13166 -19.12187 -14.41080 -14.37535 Alpha occ. eigenvalues -- -14.32368 -10.32071 -10.30677 -10.29309 -10.28351 Alpha occ. eigenvalues -- -10.27593 -10.26314 -10.26239 -10.25805 -10.20439 Alpha occ. eigenvalues -- -6.71811 -6.71461 -4.88238 -4.88221 -4.87960 Alpha occ. eigenvalues -- -4.87911 -4.87831 -4.87632 -1.13403 -1.10537 Alpha occ. eigenvalues -- -1.09987 -1.06490 -1.05688 -1.05197 -1.04891 Alpha occ. eigenvalues -- -1.04670 -1.01740 -0.98776 -0.98340 -0.98044 Alpha occ. eigenvalues -- -0.96247 -0.88964 -0.81763 -0.80247 -0.77141 Alpha occ. eigenvalues -- -0.72461 -0.68520 -0.67658 -0.66107 -0.63863 Alpha occ. eigenvalues -- -0.63066 -0.61632 -0.59037 -0.58343 -0.57910 Alpha occ. eigenvalues -- -0.56639 -0.56286 -0.54917 -0.53795 -0.53106 Alpha occ. eigenvalues -- -0.51657 -0.50638 -0.49962 -0.48441 -0.48103 Alpha occ. eigenvalues -- -0.47094 -0.46919 -0.45763 -0.45341 -0.44788 Alpha occ. eigenvalues -- -0.43693 -0.43257 -0.42810 -0.42581 -0.41969 Alpha occ. eigenvalues -- -0.41246 -0.41054 -0.40248 -0.39909 -0.38913 Alpha occ. eigenvalues -- -0.38454 -0.37911 -0.37313 -0.36763 -0.35620 Alpha occ. eigenvalues -- -0.35427 -0.35226 -0.33640 -0.32334 -0.31852 Alpha occ. eigenvalues -- -0.31468 -0.31052 -0.30637 -0.29110 -0.28502 Alpha occ. eigenvalues -- -0.28027 -0.27386 -0.25983 -0.24000 Alpha virt. eigenvalues -- -0.04034 0.00291 0.00993 0.03909 0.05187 Alpha virt. eigenvalues -- 0.05875 0.06512 0.07579 0.07923 0.08928 Alpha virt. eigenvalues -- 0.09521 0.09690 0.10443 0.11176 0.11681 Alpha virt. eigenvalues -- 0.12079 0.12991 0.13142 0.13466 0.13871 Alpha virt. eigenvalues -- 0.15041 0.15767 0.16261 0.16669 0.17273 Alpha virt. eigenvalues -- 0.18180 0.19116 0.19399 0.20346 0.20679 Alpha virt. eigenvalues -- 0.22057 0.22526 0.23554 0.24994 0.25349 Alpha virt. eigenvalues -- 0.26487 0.27042 0.28077 0.30339 0.30787 Alpha virt. eigenvalues -- 0.31247 0.32500 0.33044 0.34748 0.35311 Alpha virt. eigenvalues -- 0.37596 0.37987 0.39038 0.39956 0.40780 Alpha virt. eigenvalues -- 0.46797 0.47790 0.49159 0.49964 0.50372 Alpha virt. eigenvalues -- 0.50840 0.52242 0.52974 0.54524 0.56327 Alpha virt. eigenvalues -- 0.56376 0.56898 0.57229 0.58155 0.58611 Alpha virt. eigenvalues -- 0.59161 0.60383 0.60840 0.61375 0.61847 Alpha virt. eigenvalues -- 0.62589 0.63102 0.64617 0.65510 0.67014 Alpha virt. eigenvalues -- 0.67107 0.67695 0.70312 0.71071 0.74065 Alpha virt. eigenvalues -- 0.74308 0.74993 0.75705 0.76618 0.77240 Alpha virt. eigenvalues -- 0.77613 0.79768 0.80085 0.80742 0.80907 Alpha virt. eigenvalues -- 0.82185 0.82766 0.83044 0.83770 0.84439 Alpha virt. eigenvalues -- 0.84876 0.85896 0.86217 0.87120 0.87292 Alpha virt. eigenvalues -- 0.88742 0.88978 0.89420 0.90045 0.91800 Alpha virt. eigenvalues -- 0.92197 0.93095 0.93500 0.94503 0.94649 Alpha virt. eigenvalues -- 0.95236 0.96511 0.96846 0.97715 0.98531 Alpha virt. eigenvalues -- 0.98907 0.99493 1.00491 1.01339 1.02144 Alpha virt. eigenvalues -- 1.03462 1.03714 1.04468 1.05387 1.06440 Alpha virt. eigenvalues -- 1.08128 1.08408 1.09782 1.11146 1.12249 Alpha virt. eigenvalues -- 1.12449 1.14010 1.14798 1.15601 1.16791 Alpha virt. eigenvalues -- 1.16909 1.19121 1.20028 1.20369 1.21851 Alpha virt. eigenvalues -- 1.22275 1.23306 1.24681 1.25726 1.27937 Alpha virt. eigenvalues -- 1.29332 1.30822 1.30967 1.31280 1.31483 Alpha virt. eigenvalues -- 1.32815 1.33473 1.35101 1.36798 1.38475 Alpha virt. eigenvalues -- 1.39412 1.40487 1.41961 1.43821 1.44106 Alpha virt. eigenvalues -- 1.45370 1.45919 1.48040 1.48631 1.51177 Alpha virt. eigenvalues -- 1.51982 1.53722 1.57394 1.57624 1.59617 Alpha virt. eigenvalues -- 1.60819 1.61661 1.62988 1.63784 1.66064 Alpha virt. eigenvalues -- 1.66704 1.68192 1.68579 1.68986 1.70644 Alpha virt. eigenvalues -- 1.70957 1.71535 1.72488 1.73149 1.73993 Alpha virt. eigenvalues -- 1.74936 1.75568 1.76193 1.76921 1.77207 Alpha virt. eigenvalues -- 1.77835 1.78940 1.79107 1.80472 1.80977 Alpha virt. eigenvalues -- 1.82432 1.83695 1.84890 1.85272 1.85599 Alpha virt. eigenvalues -- 1.87131 1.87830 1.88691 1.89647 1.90149 Alpha virt. eigenvalues -- 1.91888 1.92636 1.93269 1.94313 1.95385 Alpha virt. eigenvalues -- 1.96226 1.98128 1.99261 1.99994 2.01585 Alpha virt. eigenvalues -- 2.02126 2.02543 2.03986 2.05754 2.07106 Alpha virt. eigenvalues -- 2.09135 2.09825 2.11106 2.12208 2.13561 Alpha virt. eigenvalues -- 2.15005 2.15636 2.16299 2.16810 2.18027 Alpha virt. eigenvalues -- 2.20098 2.20756 2.20854 2.21833 2.25163 Alpha virt. eigenvalues -- 2.28853 2.30854 2.33029 2.33711 2.34904 Alpha virt. eigenvalues -- 2.36220 2.37638 2.38472 2.39893 2.40292 Alpha virt. eigenvalues -- 2.42362 2.43220 2.44381 2.45054 2.46788 Alpha virt. eigenvalues -- 2.48787 2.49694 2.50205 2.52133 2.52758 Alpha virt. eigenvalues -- 2.54354 2.59373 2.61920 2.62925 2.63239 Alpha virt. eigenvalues -- 2.64234 2.65102 2.65966 2.68165 2.69638 Alpha virt. eigenvalues -- 2.70327 2.71350 2.73493 2.74191 2.75251 Alpha virt. eigenvalues -- 2.80606 2.81884 2.85113 2.85878 2.86279 Alpha virt. eigenvalues -- 2.89310 2.92146 2.94148 2.97543 3.01355 Alpha virt. eigenvalues -- 3.03404 3.06456 3.27172 3.42857 3.47792 Alpha virt. eigenvalues -- 3.48927 3.65618 3.72750 3.79476 3.81023 Alpha virt. eigenvalues -- 3.81582 3.84217 3.91605 3.95859 3.99141 Alpha virt. eigenvalues -- 4.04712 4.07988 4.09430 4.12108 4.17957 Alpha virt. eigenvalues -- 4.26337 4.29905 4.35018 4.40872 4.44889 Alpha virt. eigenvalues -- 4.55970 4.62746 4.66059 4.73145 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 P 1.212673 2 P 1.212911 3 O -0.587451 4 O -0.553944 5 O -0.659686 6 O -0.608249 7 O -0.684204 8 O -0.673884 9 O -0.649952 10 O -0.572308 11 O -0.498900 12 O -0.560501 13 O -0.576740 14 N -0.768063 15 N -0.507834 16 N -0.567482 17 C -0.056148 18 C 0.280375 19 C 0.126296 20 C 0.116352 21 C 0.075416 22 C 0.738371 23 C 0.538380 24 C 0.100862 25 C -0.238288 26 H 0.449732 27 H 0.448496 28 H 0.481816 29 H 0.452447 30 H 0.421298 31 H 0.355469 32 H 0.346432 33 H 0.180716 34 H 0.181606 35 H 0.187358 36 H 0.190033 37 H 0.134393 38 H 0.142547 39 H 0.223046 40 H 0.166608 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 P 1.212673 2 P 1.212911 3 O -0.587451 4 O -0.553944 5 O -0.209954 6 O -0.159753 7 O -0.202387 8 O -0.221438 9 O -0.228654 10 O -0.572308 11 O -0.498900 12 O -0.560501 13 O -0.576740 14 N -0.066162 15 N -0.507834 16 N -0.567482 17 C 0.306173 18 C 0.467734 19 C 0.316329 20 C 0.250744 21 C 0.217963 22 C 0.738371 23 C 0.538380 24 C 0.323908 25 C -0.071680 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 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 9991.1251 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6475 Y= -2.9492 Z= 1.9928 Tot= 3.6177 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C9H15N3O11P2\MILO\04-Oct-2006\ 0\\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\CDP_3412\\0,1\P,-2.3407827346,-0 .2831748133,-2.7873648049\P,0.597184458,-0.5073119009,-2.8146188649\O, -0.9140931249,-0.6514324552,-3.4680814006\O,-2.0739543115,-0.886785649 8,-1.3286871427\O,-2.3225988809,1.3035127733,-2.4955039694\O,1.4753636 78,-1.0969166007,-4.0105934698\O,0.691317035,-1.6531187093,-1.70700517 75\O,-0.8035379801,0.1605401768,4.2543534015\O,-2.2120219267,-1.795524 5575,3.2501323436\O,-0.3941525172,-0.7390322141,0.7999357267\O,-3.4819 304786,-0.7630740882,-3.5825542912\O,0.9431798332,0.8674624181,-2.4082 605365\O,1.8767941473,0.1416784199,4.0369651798\N,4.8061873858,2.56559 72007,1.4942705762\N,1.3526371516,0.4708220005,1.8354420292\N,3.382078 6938,1.3103260323,2.7677710304\C,-2.6077194281,-0.3910548138,-0.087873 9853\C,0.1949658424,-0.4042928532,2.053692258\C,-1.800043148,-1.070374 1313,1.0023358125\C,-0.9563511553,0.2303711783,2.8617242317\C,-2.15587 28332,-0.6461658786,2.4365727656\C,2.2266357629,0.635333393,2.95330047 18\C,3.6392374966,1.8818725539,1.5965041332\C,1.6094075213,1.089199733 7,0.6485012563\C,2.743028822,1.8215357041,0.4835646639\H,-2.8300886615 ,1.7831186491,-3.1714789894\H,1.2134772205,-1.9959307811,-4.271773668\ H,0.3131098666,-1.3917773604,-0.8338197059\H,0.1711218705,0.1655594174 ,4.4305549701\H,-1.8620281082,-1.4975609054,4.1149455249\H,5.458879726 2,2.4935320383,2.2618779607\H,5.1464888926,2.8819883294,0.5999050517\H ,-3.6635551904,-0.6692281394,-0.0010612444\H,-2.5075980563,0.697586461 7,-0.0518391185\H,0.5572407164,-1.2997685072,2.569899649\H,-1.90934895 9,-2.1556957238,0.9153186277\H,-1.0943476906,1.266100582,2.5131477715\ H,-3.1023728403,-0.0844812749,2.4758252253\H,0.8946932475,0.9618600363 ,-0.1525556209\H,2.9473224264,2.297755833,-0.4671117945\\Version=IA64L -G03RevC.02\State=1-A\HF=-2026.5827275\RMSD=7.547e-09\RMSF=6.941e-05\D ipole=0.5231078,1.0078271,-0.8581927\PG=C01 [X(C9H15N3O11P2)]\\@ IT IS UNWORTHY OF EXCELLENT MEN TO LOSE HOURS LIKE SLAVES IN THE LABOR OF CALCULATION WHICH COULD BE SAFELY RELEGATED TO ANYONE ELSE IF A MACHINE WERE USED. -- G.W. VON LEIBNIZ Job cpu time: 0 days 1 hours 59 minutes 57.8 seconds. File lengths (MBytes): RWF= 121 Int= 0 D2E= 0 Chk= 30 Scr= 1 Normal termination of Gaussian 03 at Wed Oct 4 05:35:55 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-22772.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 30754. 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 4-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 ------------------------------------------------- -------- CDP_3412 -------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 P,0,-2.3407827346,-0.2831748133,-2.7873648049 P,0,0.597184458,-0.5073119009,-2.8146188649 O,0,-0.9140931249,-0.6514324552,-3.4680814006 O,0,-2.0739543115,-0.8867856498,-1.3286871427 O,0,-2.3225988809,1.3035127733,-2.4955039694 O,0,1.475363678,-1.0969166007,-4.0105934698 O,0,0.691317035,-1.6531187093,-1.7070051775 O,0,-0.8035379801,0.1605401768,4.2543534015 O,0,-2.2120219267,-1.7955245575,3.2501323436 O,0,-0.3941525172,-0.7390322141,0.7999357267 O,0,-3.4819304786,-0.7630740882,-3.5825542912 O,0,0.9431798332,0.8674624181,-2.4082605365 O,0,1.8767941473,0.1416784199,4.0369651798 N,0,4.8061873858,2.5655972007,1.4942705762 N,0,1.3526371516,0.4708220005,1.8354420292 N,0,3.3820786938,1.3103260323,2.7677710304 C,0,-2.6077194281,-0.3910548138,-0.0878739853 C,0,0.1949658424,-0.4042928532,2.053692258 C,0,-1.800043148,-1.0703741313,1.0023358125 C,0,-0.9563511553,0.2303711783,2.8617242317 C,0,-2.1558728332,-0.6461658786,2.4365727656 C,0,2.2266357629,0.635333393,2.9533004718 C,0,3.6392374966,1.8818725539,1.5965041332 C,0,1.6094075213,1.0891997337,0.6485012563 C,0,2.743028822,1.8215357041,0.4835646639 H,0,-2.8300886615,1.7831186491,-3.1714789894 H,0,1.2134772205,-1.9959307811,-4.271773668 H,0,0.3131098666,-1.3917773604,-0.8338197059 H,0,0.1711218705,0.1655594174,4.4305549701 H,0,-1.8620281082,-1.4975609054,4.1149455249 H,0,5.4588797262,2.4935320383,2.2618779607 H,0,5.1464888926,2.8819883294,0.5999050517 H,0,-3.6635551904,-0.6692281394,-0.0010612444 H,0,-2.5075980563,0.6975864617,-0.0518391185 H,0,0.5572407164,-1.2997685072,2.569899649 H,0,-1.909348959,-2.1556957238,0.9153186277 H,0,-1.0943476906,1.266100582,2.5131477715 H,0,-3.1023728403,-0.0844812749,2.4758252253 H,0,0.8946932475,0.9618600363,-0.1525556209 H,0,2.9473224264,2.297755833,-0.4671117945 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.946631 0.000000 3 O 1.623093 1.652799 0.000000 4 O 1.601026 3.080093 2.444929 0.000000 5 O 1.613410 3.450515 2.598385 2.494132 0.000000 6 O 4.089185 1.596618 2.490438 4.453587 4.741527 7 O 3.498221 1.596415 2.584977 2.894325 4.295007 8 O 7.221205 7.237294 7.765792 5.820755 7.012454 9 O 6.225364 6.806786 6.937432 4.670167 6.529058 10 O 4.106811 3.755190 4.300463 2.715622 4.330221 11 O 1.471342 4.158644 2.572811 2.660379 2.607012 12 O 3.500299 1.474735 2.622923 3.653213 3.295916 13 O 8.033675 7.000200 8.046353 6.742134 7.852255 14 N 8.804947 6.762027 8.227747 8.199048 8.266242 15 N 5.964914 4.811499 5.875788 4.857607 5.740891 16 N 8.133260 6.497886 7.822496 7.167745 7.761795 17 C 2.714801 4.209520 3.789719 1.438844 2.957961 18 C 5.466308 4.885985 5.637471 4.101376 5.472652 19 C 3.908185 4.542343 4.576576 2.354230 4.259494 20 C 5.838886 5.931148 6.391072 4.478462 5.631888 21 C 5.239798 5.930735 6.033820 3.773830 5.306074 22 C 7.393254 6.101610 7.263201 6.256783 7.129619 23 C 7.724402 5.866881 7.266394 6.990191 7.254138 24 C 5.412263 3.945459 5.132651 4.623954 5.038985 25 C 6.401088 4.572329 5.924999 5.815719 5.899473 26 H 2.157900 4.137587 3.112242 3.331067 0.971859 27 H 4.215420 2.172350 2.641998 4.549634 5.152213 28 H 3.476850 2.187817 2.998912 2.489575 4.119799 29 H 7.655677 7.288815 8.014588 6.270300 7.448750 30 H 7.024659 7.419379 7.688746 5.481888 7.194177 31 H 9.697406 7.642772 9.128966 9.003460 9.197839 32 H 8.806310 6.621367 8.109515 8.370061 8.237743 33 H 3.108416 5.108447 4.424939 2.082487 3.451393 34 H 2.910811 4.327171 4.003726 2.080534 2.524454 35 H 6.175134 5.442667 6.248390 4.721517 6.381917 36 H 4.171611 4.786681 4.739993 2.583174 4.875511 37 H 5.661209 5.864416 6.283671 4.511568 5.157188 38 H 5.321717 6.469491 6.359247 4.021896 5.220028 39 H 4.354381 3.055087 4.106961 3.689667 3.994634 40 H 6.325254 4.347682 5.710872 6.008064 5.733669 6 7 8 9 10 6 O 0.000000 7 O 2.496119 0.000000 8 O 8.665099 6.407944 0.000000 9 O 8.173311 5.746553 2.611221 0.000000 10 O 5.173429 2.880721 3.593025 3.228667 0.000000 11 O 4.986926 4.661101 8.333305 7.025968 5.361079 12 O 2.590266 2.628407 6.923957 7.004585 3.829074 13 O 8.152206 6.133502 2.689199 4.592415 4.051075 14 N 7.403507 6.706556 6.698610 8.447348 6.200501 15 N 6.053842 4.182989 3.255226 4.454713 2.363746 16 N 7.441546 6.003818 4.588172 6.416615 4.725692 17 C 5.705921 3.885619 4.734371 3.642993 2.410223 18 C 6.236562 3.993592 2.481724 3.026646 1.425137 19 C 5.988193 3.726526 3.617152 2.397532 1.458520 20 C 7.409702 5.209187 1.402727 2.414917 2.346653 21 C 7.413164 5.127347 2.404976 1.409275 2.406421 22 C 7.215325 5.414117 3.331684 5.069404 3.659835 23 C 6.707837 5.665648 5.455768 7.105981 4.875643 24 C 5.148226 3.729827 4.436990 5.449169 2.716545 25 C 5.506523 4.591442 5.436533 6.729751 4.061835 26 H 5.247441 5.133489 7.866553 7.377383 5.297845 27 H 0.972125 2.639736 9.022946 8.267604 5.466855 28 H 3.395537 0.986809 5.435632 4.818503 1.896168 29 H 8.634111 6.422448 0.990472 3.304334 3.784074 30 H 8.793355 6.359157 1.972089 0.979377 3.703959 31 H 8.252492 7.461662 6.973570 8.843946 6.844321 32 H 7.110945 6.762957 7.494271 9.113205 6.621972 33 H 6.532056 4.779456 5.193916 3.734401 3.366818 34 H 5.895419 4.300982 4.662138 4.148010 2.693705 35 H 6.647329 4.293571 2.611820 2.894358 2.086228 36 H 6.069753 3.727282 4.211522 2.381741 2.077515 37 H 7.399086 5.433243 2.082938 3.341540 2.728722 38 H 8.003395 5.860783 2.916820 2.078448 3.251384 39 H 4.411371 3.048900 4.790297 5.369649 2.336963 40 H 5.123156 4.715539 6.397568 7.562518 4.689664 11 12 13 14 15 11 O 0.000000 12 O 4.859961 0.000000 13 O 9.359038 6.552811 0.000000 14 N 10.273612 5.747716 4.574060 0.000000 15 N 7.365475 4.281821 2.286871 4.053577 0.000000 16 N 9.578113 5.738960 2.289645 2.285956 2.385925 17 C 3.621524 4.424584 6.116287 8.137013 4.486246 18 C 6.739107 4.699597 2.657067 5.513308 1.467536 19 C 4.893301 4.786716 4.919063 7.556757 3.606764 20 C 6.992439 5.637982 3.068513 6.366322 2.538208 21 C 6.164575 5.947067 4.409576 7.724871 3.730772 22 C 8.789805 5.517923 1.241134 3.536774 1.428476 23 C 9.193988 4.933142 3.477116 1.356357 2.697535 24 C 6.874189 3.136370 3.528595 3.621392 1.362773 25 C 7.871699 3.537282 4.024790 2.414907 2.363300 26 H 2.660259 3.957080 8.764174 8.982995 6.654816 27 H 4.903245 3.427063 8.604912 8.183054 6.588044 28 H 4.727911 2.824892 5.340519 6.424061 3.416848 29 H 8.855341 6.917958 1.750657 5.988805 2.867712 30 H 7.900320 7.484300 4.083133 8.236643 4.405081 31 H 11.166958 6.696704 4.638263 1.010159 4.597220 32 H 10.258122 5.547538 5.478466 1.007868 4.661929 33 H 3.587323 5.420151 6.903528 9.188942 5.462110 34 H 3.943197 4.182039 6.020818 7.705282 4.302867 35 H 7.379406 5.443153 2.443619 5.843935 2.075349 36 H 4.964199 5.321897 5.418255 8.229473 4.287864 37 H 6.853881 5.341413 3.523355 6.127244 2.660731 38 H 6.108070 6.413033 5.223065 8.398315 4.534927 39 H 5.821952 2.258200 4.380560 4.536937 2.098324 40 H 7.772384 3.135345 5.106996 2.715537 3.344019 16 17 18 19 20 16 N 0.000000 17 C 6.850335 0.000000 18 C 3.688837 3.527255 0.000000 19 C 5.969831 1.517357 2.351399 0.000000 20 C 4.471812 3.437051 1.543128 2.420967 0.000000 21 C 5.882726 2.577223 2.394064 1.537401 1.545291 22 C 1.350957 5.802862 2.453121 4.788512 3.209951 23 C 1.328406 6.857682 4.159156 6.217280 5.044569 24 C 2.771744 4.529632 2.491130 4.051335 3.495577 25 C 2.426380 5.818299 3.729911 5.410339 4.676843 26 H 8.607511 3.779563 6.421693 5.159859 6.505494 27 H 8.073993 5.889158 6.601681 6.144444 7.781476 28 H 5.448980 3.176338 3.053982 2.817833 4.230832 29 H 3.792833 5.333665 2.444336 4.143152 1.933035 30 H 6.099161 4.409547 3.110502 3.142399 2.318742 31 H 2.443155 8.883254 6.012447 8.184121 6.829121 32 H 3.206697 8.444738 6.118065 8.002339 7.027913 33 H 7.824706 1.095311 4.379542 2.154159 4.041506 34 H 6.558502 1.093829 3.598785 2.176604 3.333693 35 H 3.851163 4.231607 1.095258 2.840188 2.171969 36 H 6.591213 2.146643 2.965037 1.094277 3.223355 37 H 4.483880 3.435371 2.159547 2.870483 1.101492 38 H 6.639189 2.628920 3.339598 2.199822 2.203057 39 H 3.851860 3.755191 2.687661 3.567261 3.612108 40 H 3.410058 6.183204 4.607710 6.003420 5.531175 21 22 23 24 25 21 C 0.000000 22 C 4.595175 0.000000 23 C 6.378087 2.321680 0.000000 24 C 4.515089 2.428799 2.376394 0.000000 25 C 5.822631 2.788070 1.430197 1.359639 0.000000 26 H 6.148677 8.025011 8.037139 5.897703 6.664867 27 H 7.627339 7.755755 7.440320 5.820988 6.286956 28 H 4.165006 4.702450 5.261785 3.167477 4.238560 29 H 3.170137 2.574511 4.796395 4.150386 4.993565 30 H 1.904771 4.755610 6.930154 5.546028 6.738685 31 H 8.238488 3.791882 2.031735 4.403813 3.315090 32 H 8.315390 4.371667 2.065248 3.965778 2.629585 33 H 2.866304 6.717476 7.898804 5.596261 6.890797 34 H 2.849838 5.607826 6.473265 4.194469 5.396203 35 H 2.793914 2.584279 4.535311 3.241295 4.344307 36 H 2.157236 5.389767 6.895853 4.793974 6.135911 37 H 2.188484 3.408890 4.860683 3.289148 4.376434 38 H 1.101314 5.398560 7.077363 5.188209 6.463027 39 H 4.312225 3.395148 3.382034 1.081075 2.135424 40 H 6.568155 3.870692 2.215901 2.120193 1.082731 26 27 28 29 30 26 H 0.000000 27 H 5.642897 0.000000 28 H 5.042253 3.604884 0.000000 29 H 8.331547 9.027130 5.491730 0.000000 30 H 8.049347 8.946740 5.406727 2.645615 0.000000 31 H 9.936451 8.992626 7.152477 6.171142 8.541567 32 H 8.891380 7.936997 6.609251 6.841575 8.980828 33 H 4.093925 6.616991 4.126673 5.919530 4.568714 34 H 3.318815 6.237731 3.596294 5.248852 4.753686 35 H 7.344496 6.908240 3.413703 2.399648 2.877351 36 H 5.750125 6.056690 2.929570 4.698241 3.266955 37 H 5.966162 7.874139 4.499716 2.547362 3.285257 38 H 5.954336 8.234700 4.932372 3.820897 2.494387 39 H 4.864398 5.081152 2.518327 4.707712 5.644451 40 H 6.399760 5.993114 4.548209 6.020024 7.650460 31 32 33 34 35 31 H 0.000000 32 H 1.735120 0.000000 33 H 9.916792 9.517835 0.000000 34 H 8.487843 7.986328 1.790809 0.000000 35 H 6.205648 6.513768 4.982222 4.500686 0.000000 36 H 8.815857 8.675402 2.475192 3.071566 3.091005 37 H 6.671920 6.724554 4.082594 2.983227 3.051991 38 H 8.943544 8.964527 2.606112 2.711913 3.857272 39 H 5.385843 4.725554 4.843659 3.414026 3.555362 40 H 3.713978 2.513202 7.261122 5.699926 5.279973 36 37 38 39 40 36 H 0.000000 37 H 3.863415 0.000000 38 H 2.854543 2.420254 0.000000 39 H 4.326911 3.339883 4.896913 0.000000 40 H 6.732875 5.126535 7.136858 2.469180 0.000000 Framework group C1[X(C9H15N3O11P2)] Deg. of freedom 114 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.583465 0.408902 0.566067 2 15 0 2.153343 -1.868722 -0.638015 3 8 0 3.499102 -0.989860 -0.252946 4 8 0 2.343853 1.160407 -0.113555 5 8 0 3.018393 0.116112 2.048652 6 8 0 2.823561 -3.053649 -1.472247 7 8 0 1.402215 -1.022614 -1.764268 8 8 0 -3.186382 2.913430 0.360371 9 8 0 -1.243654 4.019355 -0.989153 10 8 0 -0.324373 0.952315 -0.573847 11 8 0 4.925252 1.010184 0.512087 12 8 0 1.366896 -2.299935 0.532626 13 8 0 -4.366213 0.679254 -0.560635 14 7 0 -4.204042 -3.694939 0.766828 15 7 0 -2.319286 -0.198365 -0.041351 16 7 0 -4.299115 -1.526833 0.048584 17 6 0 1.479003 2.123194 0.515212 18 6 0 -1.740604 1.078128 -0.476500 19 6 0 0.287378 2.266552 -0.413148 20 6 0 -1.955477 2.255007 0.498196 21 6 0 -0.816150 3.213849 0.085305 22 6 0 -3.733416 -0.325166 -0.198530 23 6 0 -3.560982 -2.527220 0.516612 24 6 0 -1.577012 -1.219916 0.471105 25 6 0 -2.160095 -2.408897 0.779254 26 1 0 3.749204 0.016414 2.681490 27 1 0 3.352186 -2.740990 -2.225789 28 1 0 0.812089 -0.318894 -1.403266 29 1 0 -3.831589 2.237042 0.032892 30 1 0 -2.204976 4.132236 -0.839834 31 1 0 -5.165560 -3.772538 0.467021 32 1 0 -3.690202 -4.539596 0.962582 33 1 0 1.998806 3.082708 0.609254 34 1 0 1.184224 1.763337 1.505197 35 1 0 -2.181986 1.320245 -1.449203 36 1 0 0.628899 2.604934 -1.396155 37 1 0 -1.796325 1.888236 1.524566 38 1 0 -0.476978 3.829219 0.933347 39 1 0 -0.516749 -1.056494 0.604744 40 1 0 -1.561136 -3.220765 1.172224 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2622824 0.1435111 0.1030804 320 basis functions, 501 primitive gaussians, 320 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2953.1533734277 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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) (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) SCF Done: E(RPBE+HF-PBE) = -2014.44196206 A.U. after 12 cycles Convg = 0.8446D-08 -V/T = 2.0091 S**2 = 0.0000 NROrb= 320 NOA= 104 NOB= 104 NVA= 216 NVB= 216 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 P Isotropic = 459.1509 Anisotropy = 239.7251 XX= 570.4832 YX= 101.4320 ZX= 2.3690 XY= 83.0018 YY= 434.2817 ZY= -24.9954 XZ= -30.2093 YZ= -16.9412 ZZ= 372.6880 Eigenvalues: 364.2109 394.2743 618.9677 2 P Isotropic = 447.2405 Anisotropy = 211.7843 XX= 414.3066 YX= 5.1605 ZX= -86.5397 XY= 27.3059 YY= 406.8642 ZY= -69.5559 XZ= -94.7722 YZ= -35.5818 ZZ= 520.5505 Eigenvalues: 358.2265 395.0649 588.4300 3 O Isotropic = 196.9154 Anisotropy = 100.0003 XX= 200.8514 YX= 45.8781 ZX= 18.4704 XY= 31.9084 YY= 220.4434 ZY= 31.5516 XZ= 14.8523 YZ= 30.4114 ZZ= 169.4514 Eigenvalues: 154.7247 172.4393 263.5823 4 O Isotropic = 275.0692 Anisotropy = 109.3116 XX= 303.3060 YX= -27.4268 ZX= 38.3605 XY= -5.5143 YY= 252.5361 ZY= -18.8254 XZ= 60.4934 YZ= -37.0100 ZZ= 269.3655 Eigenvalues: 225.2345 252.0295 347.9436 5 O Isotropic = 258.4308 Anisotropy = 98.5094 XX= 242.2614 YX= 27.2188 ZX= -48.0142 XY= 30.4473 YY= 236.1223 ZY= -21.1160 XZ= -22.5023 YZ= -15.1743 ZZ= 296.9086 Eigenvalues: 208.5983 242.5903 324.1037 6 O Isotropic = 271.1266 Anisotropy = 77.8748 XX= 269.0255 YX= -21.1342 ZX= -14.6790 XY= -24.2903 YY= 278.5812 ZY= 41.2335 XZ= -11.7349 YZ= 34.5329 ZZ= 265.7731 Eigenvalues: 232.9933 257.3434 323.0432 7 O Isotropic = 251.3007 Anisotropy = 96.1131 XX= 238.7541 YX= -1.0426 ZX= 28.2123 XY= -13.0539 YY= 248.2055 ZY= -31.4934 XZ= 39.9387 YZ= -56.3402 ZZ= 266.9425 Eigenvalues: 202.9507 235.5754 315.3761 8 O Isotropic = 321.4004 Anisotropy = 49.5017 XX= 321.0674 YX= 6.2770 ZX= 14.0122 XY= 5.7157 YY= 344.3436 ZY= 16.9165 XZ= -16.9021 YZ= 28.2704 ZZ= 298.7901 Eigenvalues: 289.0706 320.7290 354.4015 9 O Isotropic = 321.1187 Anisotropy = 69.3624 XX= 348.1367 YX= -16.7192 ZX= -19.9861 XY= -12.5218 YY= 292.6464 ZY= 24.6794 XZ= -30.1440 YZ= -7.3131 ZZ= 322.5731 Eigenvalues: 288.7741 307.2217 367.3603 10 O Isotropic = 289.3648 Anisotropy = 83.2211 XX= 320.2649 YX= 4.8755 ZX= -23.6450 XY= 4.4638 YY= 340.7498 ZY= 34.0683 XZ= -17.2934 YZ= 13.0711 ZZ= 207.0798 Eigenvalues: 199.4090 323.8400 344.8456 11 O Isotropic = 197.5216 Anisotropy = 87.4189 XX= 240.2769 YX= 33.6824 ZX= -17.1955 XY= 26.6970 YY= 184.1104 ZY= -0.1573 XZ= -10.5920 YZ= -8.2842 ZZ= 168.1774 Eigenvalues: 165.3173 171.4466 255.8008 12 O Isotropic = 209.8894 Anisotropy = 73.9455 XX= 198.6910 YX= 18.2713 ZX= -23.6185 XY= 24.5665 YY= 205.9912 ZY= -28.7822 XZ= -24.1398 YZ= -21.5399 ZZ= 224.9859 Eigenvalues: 180.3757 190.1061 259.1864 13 O Isotropic = 50.3063 Anisotropy = 402.4393 XX= -26.3687 YX= 31.3278 ZX= -60.6815 XY= 14.8831 YY= -133.2513 ZY= 105.2286 XZ= 50.0870 YZ= 15.3628 ZZ= 310.5389 Eigenvalues: -145.9565 -21.7238 318.5991 14 N Isotropic = 193.0283 Anisotropy = 79.5907 XX= 176.3552 YX= 38.6166 ZX= -13.4331 XY= 51.8888 YY= 214.7846 ZY= 4.4874 XZ= -24.4593 YZ= -0.1665 ZZ= 187.9452 Eigenvalues: 140.2596 192.7366 246.0888 15 N Isotropic = 131.2293 Anisotropy = 109.2652 XX= 134.8319 YX= -15.8033 ZX= -4.9296 XY= -32.2625 YY= 69.3000 ZY= 49.0085 XZ= -10.6861 YZ= 28.6147 ZZ= 189.5561 Eigenvalues: 52.4948 137.1204 204.0728 16 N Isotropic = 66.5326 Anisotropy = 263.0099 XX= 41.6121 YX= -21.8925 ZX= -31.3781 XY= 1.9725 YY= -53.2136 ZY= 86.1724 XZ= -32.6664 YZ= 84.1659 ZZ= 211.1994 Eigenvalues: -78.2746 35.9999 241.8726 17 C Isotropic = 143.3247 Anisotropy = 55.0262 XX= 154.6970 YX= -20.9395 ZX= -4.3638 XY= -31.3124 YY= 145.8042 ZY= 16.9944 XZ= -4.9800 YZ= 11.2851 ZZ= 129.4730 Eigenvalues: 117.3207 132.6447 180.0088 18 C Isotropic = 121.5672 Anisotropy = 45.1326 XX= 147.1072 YX= 8.4062 ZX= -15.0338 XY= -4.9580 YY= 115.7366 ZY= 10.1868 XZ= -14.5567 YZ= 16.3788 ZZ= 101.8577 Eigenvalues: 90.5011 122.5448 151.6555 19 C Isotropic = 125.5380 Anisotropy = 41.9817 XX= 125.7985 YX= 1.6783 ZX= -5.6479 XY= 6.8749 YY= 151.0620 ZY= 7.6785 XZ= -0.1926 YZ= 12.8655 ZZ= 99.7536 Eigenvalues: 97.2953 125.7930 153.5259 20 C Isotropic = 135.0289 Anisotropy = 34.2636 XX= 147.7832 YX= -12.5843 ZX= -4.5193 XY= -7.7082 YY= 140.6610 ZY= 7.2105 XZ= -10.0870 YZ= 9.8349 ZZ= 116.6425 Eigenvalues: 113.4188 133.7967 157.8713 21 C Isotropic = 142.0595 Anisotropy = 27.2515 XX= 137.3402 YX= -8.9487 ZX= 3.6267 XY= -7.5472 YY= 151.7318 ZY= -11.4864 XZ= -2.4916 YZ= -10.6979 ZZ= 137.1064 Eigenvalues: 129.2314 136.7199 160.2271 22 C Isotropic = 68.4207 Anisotropy = 71.7699 XX= 7.4599 YX= -40.0512 ZX= -1.5259 XY= -25.9661 YY= 84.4305 ZY= 5.7877 XZ= -5.3034 YZ= 7.7419 ZZ= 113.3718 Eigenvalues: -4.7630 93.7578 116.2673 23 C Isotropic = 63.9471 Anisotropy = 137.3076 XX= 35.9982 YX= -7.6215 ZX= -25.1760 XY= -40.9181 YY= 17.3738 ZY= 34.2117 XZ= -21.0125 YZ= 38.1817 ZZ= 138.4692 Eigenvalues: -1.8219 38.1775 155.4855 24 C Isotropic = 78.3782 Anisotropy = 144.1507 XX= 11.9026 YX= 16.3243 ZX= -38.4050 XY= 18.6536 YY= 68.7843 ZY= 43.6204 XZ= -37.6508 YZ= 32.5629 ZZ= 154.4477 Eigenvalues: -7.4250 68.0810 174.4787 25 C Isotropic = 121.7660 Anisotropy = 101.0980 XX= 92.1505 YX= 30.8582 ZX= -30.4445 XY= 30.0108 YY= 102.3736 ZY= 36.2419 XZ= -29.8657 YZ= 35.4623 ZZ= 170.7741 Eigenvalues: 48.8049 127.3286 189.1647 26 H Isotropic = 28.7100 Anisotropy = 19.7156 XX= 28.3349 YX= -1.1472 ZX= 8.7755 XY= -0.8373 YY= 21.9464 ZY= -1.7279 XZ= 8.7602 YZ= -2.0118 ZZ= 35.8487 Eigenvalues: 21.6777 22.5986 41.8538 27 H Isotropic = 28.8755 Anisotropy = 18.3133 XX= 28.2317 YX= -1.1783 ZX= -9.4541 XY= -0.9594 YY= 24.6780 ZY= 1.2773 XZ= -9.5847 YZ= 1.6882 ZZ= 33.7169 Eigenvalues: 21.0673 24.4749 41.0844 28 H Isotropic = 25.4045 Anisotropy = 27.6416 XX= 27.8919 YX= -12.3788 ZX= -3.0169 XY= -13.2204 YY= 30.6843 ZY= 6.3928 XZ= -3.3655 YZ= 5.6116 ZZ= 17.6374 Eigenvalues: 14.5938 17.7875 43.8323 29 H Isotropic = 25.6283 Anisotropy = 27.6663 XX= 31.6380 YX= 8.9271 ZX= 5.6397 XY= 10.0870 YY= 32.1346 ZY= 5.4238 XZ= 5.8890 YZ= 8.7469 ZZ= 13.1125 Eigenvalues: 10.3879 22.4246 44.0725 30 H Isotropic = 28.9516 Anisotropy = 18.7082 XX= 40.3249 YX= -3.2400 ZX= -2.0281 XY= -4.5294 YY= 26.6883 ZY= -7.0807 XZ= -3.3683 YZ= -4.2522 ZZ= 19.8417 Eigenvalues: 15.8930 29.5380 41.4238 31 H Isotropic = 27.6513 Anisotropy = 14.6026 XX= 35.4120 YX= 3.2527 ZX= 2.4229 XY= 5.4891 YY= 25.5135 ZY= 0.4996 XZ= 2.1160 YZ= 0.0351 ZZ= 22.0283 Eigenvalues: 21.5769 23.9906 37.3863 32 H Isotropic = 28.0470 Anisotropy = 12.6743 XX= 26.8422 YX= -1.0909 ZX= 1.2045 XY= -2.2993 YY= 35.4799 ZY= -3.5776 XZ= 1.2390 YZ= -2.4561 ZZ= 21.8190 Eigenvalues: 21.0536 26.5910 36.4965 33 H Isotropic = 27.6832 Anisotropy = 8.1015 XX= 28.8488 YX= -0.2915 ZX= 1.1374 XY= 1.2386 YY= 32.1245 ZY= 2.9258 XZ= 1.6132 YZ= 2.9558 ZZ= 22.0762 Eigenvalues: 21.0907 28.8746 33.0842 34 H Isotropic = 27.7497 Anisotropy = 5.9286 XX= 29.2614 YX= -3.6655 ZX= -0.6899 XY= -4.2729 YY= 24.4904 ZY= 2.1193 XZ= 0.3889 YZ= -0.0306 ZZ= 29.4974 Eigenvalues: 22.1496 29.3975 31.7021 35 H Isotropic = 26.2511 Anisotropy = 4.6944 XX= 27.6832 YX= 1.0248 ZX= 2.2917 XY= 1.5436 YY= 24.6073 ZY= -0.0890 XZ= 1.9434 YZ= -1.0657 ZZ= 26.4627 Eigenvalues: 23.4534 25.9191 29.3806 36 H Isotropic = 27.3141 Anisotropy = 6.9757 XX= 27.4750 YX= 0.8707 ZX= -2.2009 XY= 0.4584 YY= 28.0827 ZY= -4.0940 XZ= -2.4421 YZ= -3.3600 ZZ= 26.3847 Eigenvalues: 22.9294 27.0484 31.9646 37 H Isotropic = 28.5737 Anisotropy = 3.7937 XX= 27.9343 YX= -1.7377 ZX= 0.5924 XY= -0.4080 YY= 26.7736 ZY= -1.1111 XZ= -1.5534 YZ= 0.2681 ZZ= 31.0131 Eigenvalues: 26.0593 28.5589 31.1028 38 H Isotropic = 28.3797 Anisotropy = 8.3431 XX= 26.5778 YX= 0.2705 ZX= 3.5322 XY= -0.5306 YY= 29.0494 ZY= 3.0037 XZ= 3.5574 YZ= 4.4204 ZZ= 29.5120 Eigenvalues: 23.2222 27.9751 33.9418 39 H Isotropic = 23.3528 Anisotropy = 7.3731 XX= 27.8737 YX= -1.6980 ZX= -0.8051 XY= -0.3076 YY= 25.6747 ZY= -3.0921 XZ= -2.0358 YZ= -3.0448 ZZ= 16.5100 Eigenvalues: 15.3593 26.4309 28.2682 40 H Isotropic = 25.9938 Anisotropy = 4.9544 XX= 28.4867 YX= 1.2202 ZX= 0.1608 XY= 1.1358 YY= 27.1533 ZY= -2.0373 XZ= 0.3072 YZ= -2.0865 ZZ= 22.3415 Eigenvalues: 21.5208 27.1639 29.2968 End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -76.95295 -76.94386 -19.18905 -19.18264 -19.17643 Alpha occ. eigenvalues -- -19.17475 -19.16098 -19.14912 -19.12193 -19.11283 Alpha occ. eigenvalues -- -19.09680 -19.08997 -19.08579 -14.40883 -14.35790 Alpha occ. eigenvalues -- -14.31355 -10.31752 -10.30398 -10.28757 -10.27617 Alpha occ. eigenvalues -- -10.26906 -10.25513 -10.25419 -10.25357 -10.19782 Alpha occ. eigenvalues -- -6.74436 -6.73554 -4.87717 -4.87698 -4.87557 Alpha occ. eigenvalues -- -4.86854 -4.86785 -4.86696 -1.15919 -1.14211 Alpha occ. eigenvalues -- -1.12530 -1.10410 -1.08920 -1.08013 -1.07001 Alpha occ. eigenvalues -- -1.06218 -1.04630 -1.02606 -1.00927 -1.00074 Alpha occ. eigenvalues -- -0.99726 -0.92693 -0.84851 -0.83396 -0.80140 Alpha occ. eigenvalues -- -0.74934 -0.70806 -0.69404 -0.68089 -0.65736 Alpha occ. eigenvalues -- -0.64169 -0.63599 -0.60490 -0.59484 -0.59136 Alpha occ. eigenvalues -- -0.58463 -0.57404 -0.56572 -0.55865 -0.54750 Alpha occ. eigenvalues -- -0.52969 -0.52005 -0.51119 -0.49710 -0.49265 Alpha occ. eigenvalues -- -0.47914 -0.47528 -0.46714 -0.46383 -0.45687 Alpha occ. eigenvalues -- -0.44371 -0.43463 -0.43335 -0.43216 -0.42098 Alpha occ. eigenvalues -- -0.41513 -0.40890 -0.40279 -0.40014 -0.39343 Alpha occ. eigenvalues -- -0.38269 -0.37978 -0.37632 -0.36622 -0.35917 Alpha occ. eigenvalues -- -0.35480 -0.34759 -0.33798 -0.32009 -0.31753 Alpha occ. eigenvalues -- -0.31445 -0.31045 -0.30141 -0.29310 -0.28623 Alpha occ. eigenvalues -- -0.28157 -0.27718 -0.26407 -0.24755 Alpha virt. eigenvalues -- -0.03120 0.01351 0.03702 0.06986 0.07866 Alpha virt. eigenvalues -- 0.08818 0.09648 0.10906 0.11156 0.11810 Alpha virt. eigenvalues -- 0.12294 0.12718 0.12952 0.14038 0.14808 Alpha virt. eigenvalues -- 0.14938 0.16149 0.16324 0.16765 0.17240 Alpha virt. eigenvalues -- 0.18638 0.19152 0.19752 0.20029 0.20874 Alpha virt. eigenvalues -- 0.21690 0.22282 0.22409 0.23678 0.23913 Alpha virt. eigenvalues -- 0.24678 0.25548 0.27327 0.28165 0.29124 Alpha virt. eigenvalues -- 0.29726 0.31116 0.34232 0.34727 0.37166 Alpha virt. eigenvalues -- 0.39561 0.40372 0.44423 0.45371 0.46087 Alpha virt. eigenvalues -- 0.47497 0.48960 0.51841 0.53648 0.54822 Alpha virt. eigenvalues -- 0.56345 0.59378 0.64046 0.64927 0.65872 Alpha virt. eigenvalues -- 0.66568 0.67738 0.68510 0.69821 0.70397 Alpha virt. eigenvalues -- 0.71021 0.72834 0.73767 0.74365 0.75737 Alpha virt. eigenvalues -- 0.76181 0.76358 0.77235 0.77760 0.79022 Alpha virt. eigenvalues -- 0.80132 0.83468 0.84009 0.84854 0.86446 Alpha virt. eigenvalues -- 0.87364 0.89066 0.89837 0.91530 0.91792 Alpha virt. eigenvalues -- 0.93262 0.94116 0.95168 0.97378 0.99094 Alpha virt. eigenvalues -- 1.00508 1.01238 1.01560 1.02243 1.04070 Alpha virt. eigenvalues -- 1.04303 1.04914 1.05065 1.06620 1.07424 Alpha virt. eigenvalues -- 1.07906 1.10041 1.10165 1.11110 1.12152 Alpha virt. eigenvalues -- 1.12970 1.15419 1.18050 1.22299 1.22924 Alpha virt. eigenvalues -- 1.24308 1.30097 1.32168 1.35388 1.37552 Alpha virt. eigenvalues -- 1.39568 1.44018 1.45491 1.46777 1.48335 Alpha virt. eigenvalues -- 1.50022 1.52155 1.53201 1.54021 1.54187 Alpha virt. eigenvalues -- 1.56484 1.57405 1.57751 1.58988 1.59296 Alpha virt. eigenvalues -- 1.60146 1.60834 1.61201 1.62141 1.62559 Alpha virt. eigenvalues -- 1.63332 1.64405 1.65230 1.66373 1.66679 Alpha virt. eigenvalues -- 1.68170 1.70333 1.72381 1.72779 1.74725 Alpha virt. eigenvalues -- 1.75584 1.76894 1.78891 1.82315 1.83575 Alpha virt. eigenvalues -- 1.86711 1.88726 1.90365 1.92721 1.93942 Alpha virt. eigenvalues -- 1.97404 1.99217 2.00709 2.02672 2.05537 Alpha virt. eigenvalues -- 2.06353 2.06641 2.07894 2.09603 2.11503 Alpha virt. eigenvalues -- 2.13247 2.14846 2.16131 2.16234 2.16805 Alpha virt. eigenvalues -- 2.17790 2.20357 2.21035 2.23235 2.24266 Alpha virt. eigenvalues -- 2.25085 2.27202 2.29255 2.35031 2.36652 Alpha virt. eigenvalues -- 2.38324 2.40440 2.42356 2.42977 2.45777 Alpha virt. eigenvalues -- 2.47053 2.49508 2.52330 2.54330 2.57890 Alpha virt. eigenvalues -- 2.60763 2.63469 2.65606 2.66416 2.68827 Alpha virt. eigenvalues -- 2.69559 2.73698 2.75052 2.75214 2.76590 Alpha virt. eigenvalues -- 2.79514 2.81612 2.82964 2.85805 2.87329 Alpha virt. eigenvalues -- 2.90197 2.91743 2.94357 3.02815 3.06146 Alpha virt. eigenvalues -- 3.08876 3.11479 3.13635 3.19071 3.26020 Alpha virt. eigenvalues -- 3.30743 3.34572 3.38694 3.48279 3.48683 Alpha virt. eigenvalues -- 3.67578 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 P 1.252161 2 P 1.224040 3 O -0.638202 4 O -0.601193 5 O -0.510986 6 O -0.492054 7 O -0.531318 8 O -0.508943 9 O -0.488709 10 O -0.552276 11 O -0.470661 12 O -0.508314 13 O -0.562736 14 N -0.600572 15 N -0.824059 16 N -0.680678 17 C -0.017246 18 C 0.331041 19 C 0.035438 20 C 0.061601 21 C 0.040947 22 C 0.894885 23 C 0.595838 24 C 0.241877 25 C -0.234301 26 H 0.308530 27 H 0.301461 28 H 0.303659 29 H 0.291864 30 H 0.270873 31 H 0.261276 32 H 0.243270 33 H 0.189927 34 H 0.187961 35 H 0.219540 36 H 0.233963 37 H 0.168524 38 H 0.164820 39 H 0.226300 40 H 0.172451 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 P 1.252161 2 P 1.224040 3 O -0.638202 4 O -0.601193 5 O -0.202456 6 O -0.190593 7 O -0.227659 8 O -0.217079 9 O -0.217836 10 O -0.552276 11 O -0.470661 12 O -0.508314 13 O -0.562736 14 N -0.096026 15 N -0.824059 16 N -0.680678 17 C 0.360642 18 C 0.550581 19 C 0.269401 20 C 0.230125 21 C 0.205768 22 C 0.894885 23 C 0.595838 24 C 0.468176 25 C -0.061850 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 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 9988.8735 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7559 Y= -2.6257 Z= 2.2908 Tot= 3.5656 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C9H15N3O11P2\MILO\04-Oct-2006\0 \\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\CDP_3412\\0,1\P,0 ,-2.3407827346,-0.2831748133,-2.7873648049\P,0,0.597184458,-0.50731190 09,-2.8146188649\O,0,-0.9140931249,-0.6514324552,-3.4680814006\O,0,-2. 0739543115,-0.8867856498,-1.3286871427\O,0,-2.3225988809,1.3035127733, -2.4955039694\O,0,1.475363678,-1.0969166007,-4.0105934698\O,0,0.691317 035,-1.6531187093,-1.7070051775\O,0,-0.8035379801,0.1605401768,4.25435 34015\O,0,-2.2120219267,-1.7955245575,3.2501323436\O,0,-0.3941525172,- 0.7390322141,0.7999357267\O,0,-3.4819304786,-0.7630740882,-3.582554291 2\O,0,0.9431798332,0.8674624181,-2.4082605365\O,0,1.8767941473,0.14167 84199,4.0369651798\N,0,4.8061873858,2.5655972007,1.4942705762\N,0,1.35 26371516,0.4708220005,1.8354420292\N,0,3.3820786938,1.3103260323,2.767 7710304\C,0,-2.6077194281,-0.3910548138,-0.0878739853\C,0,0.1949658424 ,-0.4042928532,2.053692258\C,0,-1.800043148,-1.0703741313,1.0023358125 \C,0,-0.9563511553,0.2303711783,2.8617242317\C,0,-2.1558728332,-0.6461 658786,2.4365727656\C,0,2.2266357629,0.635333393,2.9533004718\C,0,3.63 92374966,1.8818725539,1.5965041332\C,0,1.6094075213,1.0891997337,0.648 5012563\C,0,2.743028822,1.8215357041,0.4835646639\H,0,-2.8300886615,1. 7831186491,-3.1714789894\H,0,1.2134772205,-1.9959307811,-4.271773668\H ,0,0.3131098666,-1.3917773604,-0.8338197059\H,0,0.1711218705,0.1655594 174,4.4305549701\H,0,-1.8620281082,-1.4975609054,4.1149455249\H,0,5.45 88797262,2.4935320383,2.2618779607\H,0,5.1464888926,2.8819883294,0.599 9050517\H,0,-3.6635551904,-0.6692281394,-0.0010612444\H,0,-2.507598056 3,0.6975864617,-0.0518391185\H,0,0.5572407164,-1.2997685072,2.56989964 9\H,0,-1.909348959,-2.1556957238,0.9153186277\H,0,-1.0943476906,1.2661 00582,2.5131477715\H,0,-3.1023728403,-0.0844812749,2.4758252253\H,0,0. 8946932475,0.9618600363,-0.1525556209\H,0,2.9473224264,2.297755833,-0. 4671117945\\Version=IA64L-G03RevC.02\State=1-A\HF=-2014.4419621\RMSD=8 .446e-09\Dipole=0.3610408,1.0746798,-0.8261993\PG=C01 [X(C9H15N3O11P2) ]\\@ Sometimes the fool who rushes in gets the job done. -- Al Bernstein Job cpu time: 0 days 0 hours 2 minutes 21.1 seconds. File lengths (MBytes): RWF= 71 Int= 0 D2E= 0 Chk= 30 Scr= 1 Normal termination of Gaussian 03 at Wed Oct 4 05:38:19 2006.