Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-24093.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 24094. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 21-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) --------------------------------- --------- dAMP_3651 --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P 0.4089 -3.1853 -3.1692 O 1.0253 -2.3146 -2.1729 O 0.5519 -2.6442 -4.4964 O -0.9964 -3.3442 -2.88 O 2.9581 -1.9842 1.9694 O 1.0658 -0.0967 -0.2832 O 1.0269 -4.487 -3.1539 N -3.2308 4.6194 0.664 N 0.4481 1.8711 0.8358 N -0.2873 3.9869 0.7713 N -3.5745 2.3416 0.7801 N -1.7824 0.8175 0.8504 C 1.0314 -2.4927 -0.8434 C 1.3444 0.7488 0.8395 C 1.7196 -1.3509 -0.0598 C 1.6889 -1.5608 1.4772 C 1.2418 -0.2017 2.0491 C -2.7339 3.4107 0.7394 C -0.8986 1.8497 0.8249 C -1.3495 3.1693 0.774 C 0.7867 3.1791 0.8148 C -3.1192 1.06 0.8357 H -1.4719 -3.9649 -3.2825 H 0.1452 -1.8967 -4.7194 H 3.1252 -2.8408 1.5201 H -4.1543 4.7521 0.7316 H -2.6658 5.3541 0.5361 H 1.5542 -3.4223 -0.5942 H 0.0034 -2.5667 -0.4724 H 2.3824 1.0997 0.7666 H 2.7523 -1.2547 -0.4159 H 0.9685 -2.3271 1.7811 H 1.8601 0.1307 2.8863 H 0.2113 -0.2755 2.4068 H 1.7447 3.5369 0.8248 H -3.7804 0.2833 0.8645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4597 estimate D2E/DX2 ! ! R2 R(1,3) 1.4404 estimate D2E/DX2 ! ! R3 R(1,4) 1.4435 estimate D2E/DX2 ! ! R4 R(1,7) 1.441 estimate D2E/DX2 ! ! R5 R(2,13) 1.3414 estimate D2E/DX2 ! ! R6 R(3,24) 0.8797 estimate D2E/DX2 ! ! R7 R(4,23) 0.8794 estimate D2E/DX2 ! ! R8 R(5,16) 1.4256 estimate D2E/DX2 ! ! R9 R(5,25) 0.9816 estimate D2E/DX2 ! ! R10 R(6,14) 1.4328 estimate D2E/DX2 ! ! R11 R(6,15) 1.4319 estimate D2E/DX2 ! ! R12 R(8,18) 1.309 estimate D2E/DX2 ! ! R13 R(8,26) 0.9354 estimate D2E/DX2 ! ! R14 R(8,27) 0.9356 estimate D2E/DX2 ! ! R15 R(9,14) 1.4363 estimate D2E/DX2 ! ! R16 R(9,19) 1.3469 estimate D2E/DX2 ! ! R17 R(9,21) 1.3513 estimate D2E/DX2 ! ! R18 R(10,20) 1.3404 estimate D2E/DX2 ! ! R19 R(10,21) 1.3446 estimate D2E/DX2 ! ! R20 R(11,18) 1.3606 estimate D2E/DX2 ! ! R21 R(11,22) 1.3612 estimate D2E/DX2 ! ! R22 R(12,19) 1.3591 estimate D2E/DX2 ! ! R23 R(12,22) 1.3587 estimate D2E/DX2 ! ! R24 R(13,15) 1.5464 estimate D2E/DX2 ! ! R25 R(13,28) 1.0953 estimate D2E/DX2 ! ! R26 R(13,29) 1.0954 estimate D2E/DX2 ! ! R27 R(14,17) 1.5418 estimate D2E/DX2 ! ! R28 R(14,30) 1.0981 estimate D2E/DX2 ! ! R29 R(15,16) 1.5516 estimate D2E/DX2 ! ! R30 R(15,31) 1.0966 estimate D2E/DX2 ! ! R31 R(16,17) 1.5408 estimate D2E/DX2 ! ! R32 R(16,32) 1.0948 estimate D2E/DX2 ! ! R33 R(17,33) 1.0926 estimate D2E/DX2 ! ! R34 R(17,34) 1.0933 estimate D2E/DX2 ! ! R35 R(18,20) 1.4057 estimate D2E/DX2 ! ! R36 R(19,20) 1.3954 estimate D2E/DX2 ! ! R37 R(21,35) 1.0227 estimate D2E/DX2 ! ! R38 R(22,36) 1.0204 estimate D2E/DX2 ! ! A1 A(2,1,3) 111.2787 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.8781 estimate D2E/DX2 ! ! A3 A(2,1,7) 110.5164 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.8205 estimate D2E/DX2 ! ! A5 A(3,1,7) 107.8513 estimate D2E/DX2 ! ! A6 A(4,1,7) 108.4177 estimate D2E/DX2 ! ! A7 A(1,2,13) 126.8138 estimate D2E/DX2 ! ! A8 A(1,3,24) 120.4564 estimate D2E/DX2 ! ! A9 A(1,4,23) 120.8226 estimate D2E/DX2 ! ! A10 A(16,5,25) 104.6371 estimate D2E/DX2 ! ! A11 A(14,6,15) 107.8083 estimate D2E/DX2 ! ! A12 A(18,8,26) 120.1045 estimate D2E/DX2 ! ! A13 A(18,8,27) 120.2465 estimate D2E/DX2 ! ! A14 A(26,8,27) 119.6475 estimate D2E/DX2 ! ! A15 A(14,9,19) 127.7014 estimate D2E/DX2 ! ! A16 A(14,9,21) 126.8722 estimate D2E/DX2 ! ! A17 A(19,9,21) 105.414 estimate D2E/DX2 ! ! A18 A(20,10,21) 105.4531 estimate D2E/DX2 ! ! A19 A(18,11,22) 122.3015 estimate D2E/DX2 ! ! A20 A(19,12,22) 120.268 estimate D2E/DX2 ! ! A21 A(2,13,15) 113.9678 estimate D2E/DX2 ! ! A22 A(2,13,28) 109.8996 estimate D2E/DX2 ! ! A23 A(2,13,29) 109.9006 estimate D2E/DX2 ! ! A24 A(15,13,28) 107.3953 estimate D2E/DX2 ! ! A25 A(15,13,29) 107.212 estimate D2E/DX2 ! ! A26 A(28,13,29) 108.2741 estimate D2E/DX2 ! ! A27 A(6,14,9) 109.7391 estimate D2E/DX2 ! ! A28 A(6,14,17) 103.7691 estimate D2E/DX2 ! ! A29 A(6,14,30) 108.6835 estimate D2E/DX2 ! ! A30 A(9,14,17) 116.2452 estimate D2E/DX2 ! ! A31 A(9,14,30) 109.8775 estimate D2E/DX2 ! ! A32 A(17,14,30) 108.1786 estimate D2E/DX2 ! ! A33 A(6,15,13) 111.3748 estimate D2E/DX2 ! ! A34 A(6,15,16) 105.308 estimate D2E/DX2 ! ! A35 A(6,15,31) 107.6069 estimate D2E/DX2 ! ! A36 A(13,15,16) 113.1584 estimate D2E/DX2 ! ! A37 A(13,15,31) 108.6221 estimate D2E/DX2 ! ! A38 A(16,15,31) 110.6209 estimate D2E/DX2 ! ! A39 A(5,16,15) 111.3813 estimate D2E/DX2 ! ! A40 A(5,16,17) 113.0885 estimate D2E/DX2 ! ! A41 A(5,16,32) 106.3861 estimate D2E/DX2 ! ! A42 A(15,16,17) 104.72 estimate D2E/DX2 ! ! A43 A(15,16,32) 112.5007 estimate D2E/DX2 ! ! A44 A(17,16,32) 108.8707 estimate D2E/DX2 ! ! A45 A(14,17,16) 103.4902 estimate D2E/DX2 ! ! A46 A(14,17,33) 112.0833 estimate D2E/DX2 ! ! A47 A(14,17,34) 111.1627 estimate D2E/DX2 ! ! A48 A(16,17,33) 112.865 estimate D2E/DX2 ! ! A49 A(16,17,34) 109.5966 estimate D2E/DX2 ! ! A50 A(33,17,34) 107.6523 estimate D2E/DX2 ! ! A51 A(8,18,11) 119.5206 estimate D2E/DX2 ! ! A52 A(8,18,20) 122.2641 estimate D2E/DX2 ! ! A53 A(11,18,20) 118.2145 estimate D2E/DX2 ! ! A54 A(9,19,12) 131.4593 estimate D2E/DX2 ! ! A55 A(9,19,20) 107.9594 estimate D2E/DX2 ! ! A56 A(12,19,20) 120.5809 estimate D2E/DX2 ! ! A57 A(10,20,18) 132.5025 estimate D2E/DX2 ! ! A58 A(10,20,19) 108.7128 estimate D2E/DX2 ! ! A59 A(18,20,19) 118.7846 estimate D2E/DX2 ! ! A60 A(9,21,10) 112.4508 estimate D2E/DX2 ! ! A61 A(9,21,35) 124.9761 estimate D2E/DX2 ! ! A62 A(10,21,35) 122.5723 estimate D2E/DX2 ! ! A63 A(11,22,12) 119.8397 estimate D2E/DX2 ! ! A64 A(11,22,36) 120.0699 estimate D2E/DX2 ! ! A65 A(12,22,36) 120.0903 estimate D2E/DX2 ! ! D1 D(3,1,2,13) 177.3716 estimate D2E/DX2 ! ! D2 D(4,1,2,13) 56.7775 estimate D2E/DX2 ! ! D3 D(7,1,2,13) -62.8272 estimate D2E/DX2 ! ! D4 D(2,1,3,24) -66.324 estimate D2E/DX2 ! ! D5 D(4,1,3,24) 54.8905 estimate D2E/DX2 ! ! D6 D(7,1,3,24) 172.3057 estimate D2E/DX2 ! ! D7 D(2,1,4,23) -167.1975 estimate D2E/DX2 ! ! D8 D(3,1,4,23) 70.7345 estimate D2E/DX2 ! ! D9 D(7,1,4,23) -46.3203 estimate D2E/DX2 ! ! D10 D(1,2,13,15) -177.4077 estimate D2E/DX2 ! ! D11 D(1,2,13,28) 62.0035 estimate D2E/DX2 ! ! D12 D(1,2,13,29) -57.0545 estimate D2E/DX2 ! ! D13 D(25,5,16,15) -61.4304 estimate D2E/DX2 ! ! D14 D(25,5,16,17) -179.0462 estimate D2E/DX2 ! ! D15 D(25,5,16,32) 61.4924 estimate D2E/DX2 ! ! D16 D(15,6,14,9) -165.2106 estimate D2E/DX2 ! ! D17 D(15,6,14,17) -40.3451 estimate D2E/DX2 ! ! D18 D(15,6,14,30) 74.6125 estimate D2E/DX2 ! ! D19 D(14,6,15,13) 155.6651 estimate D2E/DX2 ! ! D20 D(14,6,15,16) 32.6412 estimate D2E/DX2 ! ! D21 D(14,6,15,31) -85.3897 estimate D2E/DX2 ! ! D22 D(26,8,18,11) 6.6251 estimate D2E/DX2 ! ! D23 D(26,8,18,20) -173.6902 estimate D2E/DX2 ! ! D24 D(27,8,18,11) -172.928 estimate D2E/DX2 ! ! D25 D(27,8,18,20) 6.7566 estimate D2E/DX2 ! ! D26 D(19,9,14,6) 55.9786 estimate D2E/DX2 ! ! D27 D(19,9,14,17) -61.3342 estimate D2E/DX2 ! ! D28 D(19,9,14,30) 175.4266 estimate D2E/DX2 ! ! D29 D(21,9,14,6) -122.547 estimate D2E/DX2 ! ! D30 D(21,9,14,17) 120.1401 estimate D2E/DX2 ! ! D31 D(21,9,14,30) -3.0991 estimate D2E/DX2 ! ! D32 D(14,9,19,12) 2.0163 estimate D2E/DX2 ! ! D33 D(14,9,19,20) -177.781 estimate D2E/DX2 ! ! D34 D(21,9,19,12) -179.2071 estimate D2E/DX2 ! ! D35 D(21,9,19,20) 0.9956 estimate D2E/DX2 ! ! D36 D(14,9,21,10) 177.8784 estimate D2E/DX2 ! ! D37 D(14,9,21,35) -1.7904 estimate D2E/DX2 ! ! D38 D(19,9,21,10) -0.9116 estimate D2E/DX2 ! ! D39 D(19,9,21,35) 179.4196 estimate D2E/DX2 ! ! D40 D(21,10,20,18) -179.9364 estimate D2E/DX2 ! ! D41 D(21,10,20,19) 0.2125 estimate D2E/DX2 ! ! D42 D(20,10,21,9) 0.4349 estimate D2E/DX2 ! ! D43 D(20,10,21,35) -179.8871 estimate D2E/DX2 ! ! D44 D(22,11,18,8) 178.8617 estimate D2E/DX2 ! ! D45 D(22,11,18,20) -0.8357 estimate D2E/DX2 ! ! D46 D(18,11,22,12) -0.0798 estimate D2E/DX2 ! ! D47 D(18,11,22,36) -179.9654 estimate D2E/DX2 ! ! D48 D(22,12,19,9) 179.7766 estimate D2E/DX2 ! ! D49 D(22,12,19,20) -0.4474 estimate D2E/DX2 ! ! D50 D(19,12,22,11) 0.7365 estimate D2E/DX2 ! ! D51 D(19,12,22,36) -179.3779 estimate D2E/DX2 ! ! D52 D(2,13,15,6) 60.3417 estimate D2E/DX2 ! ! D53 D(2,13,15,16) 178.7511 estimate D2E/DX2 ! ! D54 D(2,13,15,31) -57.9953 estimate D2E/DX2 ! ! D55 D(28,13,15,6) -177.6785 estimate D2E/DX2 ! ! D56 D(28,13,15,16) -59.2691 estimate D2E/DX2 ! ! D57 D(28,13,15,31) 63.9844 estimate D2E/DX2 ! ! D58 D(29,13,15,6) -61.5076 estimate D2E/DX2 ! ! D59 D(29,13,15,16) 56.9017 estimate D2E/DX2 ! ! D60 D(29,13,15,31) -179.8447 estimate D2E/DX2 ! ! D61 D(6,14,17,16) 30.8968 estimate D2E/DX2 ! ! D62 D(6,14,17,33) 152.8044 estimate D2E/DX2 ! ! D63 D(6,14,17,34) -86.6663 estimate D2E/DX2 ! ! D64 D(9,14,17,16) 151.4621 estimate D2E/DX2 ! ! D65 D(9,14,17,33) -86.6302 estimate D2E/DX2 ! ! D66 D(9,14,17,34) 33.899 estimate D2E/DX2 ! ! D67 D(30,14,17,16) -84.4194 estimate D2E/DX2 ! ! D68 D(30,14,17,33) 37.4882 estimate D2E/DX2 ! ! D69 D(30,14,17,34) 158.0175 estimate D2E/DX2 ! ! D70 D(6,15,16,5) -134.0304 estimate D2E/DX2 ! ! D71 D(6,15,16,17) -11.4632 estimate D2E/DX2 ! ! D72 D(6,15,16,32) 106.6223 estimate D2E/DX2 ! ! D73 D(13,15,16,5) 104.0943 estimate D2E/DX2 ! ! D74 D(13,15,16,17) -133.3385 estimate D2E/DX2 ! ! D75 D(13,15,16,32) -15.253 estimate D2E/DX2 ! ! D76 D(31,15,16,5) -18.0491 estimate D2E/DX2 ! ! D77 D(31,15,16,17) 104.5181 estimate D2E/DX2 ! ! D78 D(31,15,16,32) -137.3964 estimate D2E/DX2 ! ! D79 D(5,16,17,14) 109.8154 estimate D2E/DX2 ! ! D80 D(5,16,17,33) -11.5675 estimate D2E/DX2 ! ! D81 D(5,16,17,34) -131.5321 estimate D2E/DX2 ! ! D82 D(15,16,17,14) -11.6352 estimate D2E/DX2 ! ! D83 D(15,16,17,33) -133.0182 estimate D2E/DX2 ! ! D84 D(15,16,17,34) 107.0172 estimate D2E/DX2 ! ! D85 D(32,16,17,14) -132.1629 estimate D2E/DX2 ! ! D86 D(32,16,17,33) 106.4541 estimate D2E/DX2 ! ! D87 D(32,16,17,34) -13.5105 estimate D2E/DX2 ! ! D88 D(8,18,20,10) 1.5653 estimate D2E/DX2 ! ! D89 D(8,18,20,19) -178.5956 estimate D2E/DX2 ! ! D90 D(11,18,20,10) -178.7461 estimate D2E/DX2 ! ! D91 D(11,18,20,19) 1.093 estimate D2E/DX2 ! ! D92 D(9,19,20,10) -0.7766 estimate D2E/DX2 ! ! D93 D(9,19,20,18) 179.3487 estimate D2E/DX2 ! ! D94 D(12,19,20,10) 179.3999 estimate D2E/DX2 ! ! D95 D(12,19,20,18) -0.4748 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 208 maximum allowed number of steps= 216. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.459685 0.000000 3 O 1.440381 2.394033 0.000000 4 O 1.443521 2.376413 2.345204 0.000000 5 O 5.860569 4.582961 6.930510 6.403464 0.000000 6 O 4.277846 2.914050 4.950243 4.641368 3.495377 7 O 1.441035 2.383629 2.328915 2.339820 6.020112 8 N 9.426250 8.616423 9.679795 8.998411 9.144074 9 N 6.450484 5.187053 6.987923 6.564534 4.737983 10 N 8.212959 7.078145 8.510253 8.220696 6.900877 11 N 7.874711 7.180429 8.350259 7.236799 7.924761 12 N 6.081232 5.180113 6.783848 5.643884 5.619077 13 C 2.505304 1.341390 3.687449 2.997460 3.447113 14 C 5.694030 4.308224 6.372781 6.005554 3.368975 15 C 3.840746 2.424038 4.766505 4.393567 2.460204 16 C 5.085905 3.785738 6.176603 5.420013 1.425622 17 C 6.068463 4.726151 7.020352 6.259463 2.475751 18 C 8.286227 7.442589 8.652855 7.857966 7.938306 19 C 6.558477 5.479926 7.114445 6.380631 5.557230 20 C 7.682561 6.663111 8.073984 7.476769 6.822240 21 C 7.518017 6.258116 7.885100 7.706130 5.719069 22 C 6.819772 6.133227 7.458509 6.140821 6.891009 23 H 2.039123 3.192289 2.704361 0.879417 7.150561 24 H 2.033014 2.726514 0.879710 2.604208 7.256728 25 H 5.430147 4.280738 6.546663 6.049949 0.981609 26 H 9.951952 9.230527 10.207133 9.410954 9.874012 27 H 9.803284 8.931509 9.982607 9.493000 9.355920 28 H 2.828163 1.999757 4.103317 3.425864 3.257470 29 H 2.796395 1.999884 4.061950 2.720412 3.877105 30 H 6.143814 4.705298 6.713173 6.668000 3.359851 31 H 4.098707 2.681971 4.839726 4.948793 2.502834 32 H 5.055208 3.954428 6.299295 5.159571 2.027695 33 H 7.054851 5.680835 7.994731 7.313326 2.553255 34 H 6.292675 5.078797 7.306225 6.231028 3.264335 35 H 7.932488 6.613909 8.242811 8.281830 5.767581 36 H 6.771422 6.250571 7.488546 5.910219 7.195119 6 7 8 9 10 6 O 0.000000 7 O 5.245681 0.000000 8 N 6.449772 10.753180 0.000000 9 N 2.346476 7.528489 4.595321 0.000000 10 N 4.429293 9.430869 3.012601 2.240889 0.000000 11 N 5.348673 9.125734 2.306509 4.050405 3.675972 12 N 3.198914 7.215560 4.072720 2.466864 3.505236 13 C 2.460858 3.052157 8.427370 4.711974 6.806720 14 C 1.432810 6.592545 5.995398 1.436289 3.626622 15 C 1.431915 4.459643 7.789405 3.577722 5.762854 16 C 2.372941 5.517969 7.941008 3.705255 5.931327 17 C 2.341287 6.743974 6.720540 2.529537 4.638458 18 C 5.271175 9.574710 1.309027 3.536211 2.513737 19 C 2.979132 7.726071 3.624401 1.346914 2.223552 20 C 4.197392 8.927183 2.377852 2.218222 1.340428 21 C 3.466175 8.635819 4.270540 1.351279 1.344585 22 C 4.483761 7.992263 3.565286 3.658348 4.073150 23 H 5.513501 2.555998 9.610348 7.396330 9.003760 24 H 4.875179 3.152434 9.101535 6.719249 8.059255 25 H 3.875965 5.381367 9.837999 5.462338 7.669638 26 H 7.196536 11.282859 0.935431 5.430755 3.942182 27 H 6.656374 11.139990 0.935611 4.681611 2.753510 28 H 3.375629 2.822002 9.441834 5.593607 7.755769 29 H 2.695439 3.453338 7.961877 4.647926 6.676898 30 H 2.065645 6.958370 6.626223 2.083594 3.932333 31 H 2.050087 4.573993 8.453917 4.080039 6.174381 32 H 3.040639 5.387282 8.193650 4.334662 6.516389 33 H 3.275417 7.648620 7.141730 3.037645 4.894367 34 H 2.828116 7.023056 6.232612 2.670582 4.592550 35 H 3.858966 8.984891 5.094435 2.110967 2.081919 36 H 4.994724 7.874861 4.375388 4.516873 5.091865 11 12 13 14 15 11 N 0.000000 12 N 2.353603 0.000000 13 C 6.871719 4.663030 0.000000 14 C 5.170698 3.127574 3.665712 0.000000 15 C 6.509031 4.218344 1.546401 2.314791 0.000000 16 C 6.589238 4.254305 2.585716 2.420660 1.551570 17 C 5.592449 3.409023 3.695877 1.541788 2.448757 18 C 1.360603 2.764482 7.178640 4.871166 6.568502 19 C 2.721105 1.359114 5.036324 2.498648 4.228653 20 C 2.373973 2.392531 6.351607 3.622183 5.526916 21 C 4.441022 3.489799 5.914290 2.493591 4.707030 22 C 1.361208 1.358697 5.715639 4.474437 5.479812 23 H 7.790866 6.328398 3.792505 6.865959 5.234927 24 H 7.876792 6.488852 4.020441 6.272011 4.948586 25 H 8.502403 6.157613 3.176681 4.064443 2.586812 26 H 2.479724 4.595770 9.047609 6.802482 8.507386 27 H 3.156015 4.632485 8.783199 6.114127 8.033919 28 H 7.836760 5.585309 1.095252 4.415607 2.145609 29 H 6.201736 4.048665 1.095400 3.809449 2.143304 30 H 6.084994 4.175191 4.162047 1.098130 2.669772 31 H 7.375106 5.144029 2.162613 2.751767 1.096600 32 H 6.590721 4.280440 2.630471 3.238684 2.214956 33 H 6.233702 4.228994 4.634613 2.199405 3.300664 34 H 4.881357 2.755335 4.018997 2.188501 3.084732 35 H 5.452030 4.453788 6.296647 2.816728 4.967266 36 H 2.070294 2.068229 5.811757 5.145959 5.811621 16 17 18 19 20 16 C 0.000000 17 C 1.540818 0.000000 18 C 6.694873 5.529099 0.000000 19 C 4.330377 3.207525 2.410883 0.000000 20 C 5.665705 4.438959 1.405715 1.395437 0.000000 21 C 4.870256 3.627729 3.529015 2.146542 2.136612 22 C 5.513433 4.699207 2.384013 2.356864 2.754050 23 H 6.198798 7.067659 8.495163 7.142057 8.207739 24 H 6.394817 7.063154 8.139792 6.772318 7.620756 25 H 1.924370 3.285101 8.603476 6.218928 7.530000 26 H 8.634328 7.442704 1.953702 4.362592 3.220863 27 H 8.225869 6.958838 1.955191 3.935381 2.561756 28 H 2.788194 4.178145 8.176563 5.985320 7.331619 29 H 2.766529 3.672169 6.685101 4.690542 6.023749 30 H 2.839746 2.153930 5.614088 3.366134 4.267362 31 H 2.192794 3.076791 7.293769 4.950349 6.149179 32 H 1.094782 2.159593 6.907623 4.673975 6.049611 33 H 2.208177 1.092561 6.039240 3.848994 4.898615 34 H 2.167822 1.093310 5.004248 2.872414 4.119318 35 H 5.139580 3.965974 4.481192 3.135870 3.116374 36 H 5.804253 5.182759 3.300219 3.280236 3.774448 21 22 23 24 25 21 C 0.000000 22 C 4.443768 0.000000 23 H 8.539665 6.702446 0.000000 24 H 7.536752 7.089254 2.992849 0.000000 25 H 6.496555 7.394402 6.742544 6.978760 0.000000 26 H 5.186013 3.835866 9.964655 9.612785 10.548222 27 H 4.089994 4.328351 10.141542 9.385952 10.082674 28 H 6.793587 6.631462 4.083951 4.618443 2.697489 29 H 5.940089 4.961321 3.468160 4.301862 3.713600 30 H 2.621543 5.502177 7.543276 6.639252 4.080080 31 H 5.003677 6.434194 5.779831 5.072400 2.530388 32 H 5.593302 5.392172 5.854740 6.566549 2.232345 33 H 3.838755 5.464612 8.119745 8.055924 3.506678 34 H 3.847052 3.917160 6.986628 7.308583 3.982187 35 H 1.022685 5.458267 9.137474 7.925942 6.562338 36 H 5.408006 1.020430 6.369771 7.165380 7.607702 26 27 28 29 30 26 H 0.000000 27 H 1.617485 0.000000 28 H 10.058108 9.803631 0.000000 29 H 8.502995 8.419072 1.775350 0.000000 30 H 7.487970 6.605859 4.794390 4.542824 0.000000 31 H 9.224940 8.598741 2.483088 3.046471 2.660513 32 H 8.801114 8.588306 2.680403 2.463146 3.843343 33 H 7.884991 7.300077 4.983098 4.690860 2.388490 34 H 6.865968 6.593149 4.551014 3.685460 3.048788 35 H 6.023587 4.778920 7.104950 6.478332 2.519919 36 H 4.486384 5.202230 6.657119 4.922087 6.217411 31 32 33 34 35 31 H 0.000000 32 H 3.026350 0.000000 33 H 3.690512 2.838520 0.000000 34 H 3.922136 2.274624 1.764500 0.000000 35 H 5.051141 5.991952 3.983127 4.403230 0.000000 36 H 6.832352 5.496034 5.993847 4.315625 6.412037 36 36 H 0.000000 Framework group C1[X(C10H14N5O6P)] Deg. of freedom 102 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.926470 -1.335258 -0.266377 2 8 0 2.960265 -0.265427 -0.495701 3 8 0 4.130337 -2.119592 -1.457156 4 8 0 3.457413 -2.202578 0.787898 5 8 0 1.450014 3.877994 0.751192 6 8 0 0.283226 0.879557 -0.614695 7 8 0 5.200859 -0.789192 0.126466 8 7 0 -5.476042 -2.003767 -0.272881 9 7 0 -2.056652 1.037451 -0.692100 10 7 0 -4.020264 0.327804 -1.505866 11 7 0 -3.762123 -2.069029 1.269261 12 7 0 -1.937287 -0.586570 1.160931 13 6 0 2.505281 0.614270 0.408982 14 6 0 -0.832311 1.777266 -0.563315 15 6 0 1.435767 1.585750 -0.142127 16 6 0 0.900483 2.574371 0.927204 17 6 0 -0.631116 2.537061 0.763087 18 6 0 -4.346181 -1.515124 0.172309 19 6 0 -2.483361 0.011873 0.069666 20 6 0 -3.700604 -0.431800 -0.448716 21 6 0 -3.014478 1.211595 -1.629223 22 6 0 -2.576934 -1.620955 1.766700 23 1 0 3.994322 -2.792161 1.158703 24 1 0 3.478570 -2.611891 -1.783855 25 1 0 2.417439 3.756816 0.865041 26 1 0 -5.924496 -2.665892 0.212413 27 1 0 -5.836235 -1.697783 -1.080348 28 1 0 3.334286 1.221072 0.788612 29 1 0 2.054820 0.081425 1.253413 30 1 0 -0.742675 2.497289 -1.387585 31 1 0 1.862689 2.130692 -0.992601 32 1 0 1.154951 2.266996 1.946671 33 1 0 -1.079783 3.532935 0.738135 34 1 0 -1.076533 1.993653 1.600725 35 1 0 -2.994904 1.924671 -2.362042 36 1 0 -2.169118 -2.062105 2.591534 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3985532 0.1367421 0.1143787 362 basis functions, 696 primitive gaussians, 362 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2063.7209248110 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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) 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) 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) = -1455.86431113 A.U. after 15 cycles Convg = 0.9030D-08 -V/T = 2.0059 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.19956 -19.19213 -19.19091 -19.18338 -19.16766 Alpha occ. eigenvalues -- -19.16147 -19.03808 -14.41316 -14.34970 -14.32634 Alpha occ. eigenvalues -- -14.31501 -14.31281 -10.30285 -10.27039 -10.26434 Alpha occ. eigenvalues -- -10.25815 -10.25578 -10.25576 -10.25221 -10.24393 Alpha occ. eigenvalues -- -10.20545 -10.20394 -6.66111 -4.82489 -4.82409 Alpha occ. eigenvalues -- -4.82060 -1.18083 -1.11210 -1.10193 -1.07465 Alpha occ. eigenvalues -- -1.04356 -1.03031 -0.98344 -0.93245 -0.92454 Alpha occ. eigenvalues -- -0.90707 -0.84299 -0.79937 -0.79053 -0.76524 Alpha occ. eigenvalues -- -0.73387 -0.68753 -0.67539 -0.65640 -0.65153 Alpha occ. eigenvalues -- -0.63610 -0.61393 -0.60765 -0.58323 -0.57711 Alpha occ. eigenvalues -- -0.56249 -0.53671 -0.52872 -0.52039 -0.50825 Alpha occ. eigenvalues -- -0.50200 -0.48289 -0.47877 -0.46836 -0.46145 Alpha occ. eigenvalues -- -0.45708 -0.44864 -0.44626 -0.44421 -0.42512 Alpha occ. eigenvalues -- -0.41867 -0.41465 -0.39572 -0.38391 -0.37875 Alpha occ. eigenvalues -- -0.37015 -0.36434 -0.35159 -0.34818 -0.33495 Alpha occ. eigenvalues -- -0.31599 -0.30454 -0.29460 -0.28178 -0.27552 Alpha occ. eigenvalues -- -0.27249 -0.26048 -0.24781 -0.24054 -0.22155 Alpha occ. eigenvalues -- -0.21158 Alpha virt. eigenvalues -- -0.02293 0.00536 0.03885 0.04656 0.05394 Alpha virt. eigenvalues -- 0.07636 0.09060 0.09490 0.10433 0.11099 Alpha virt. eigenvalues -- 0.12645 0.13177 0.13837 0.14025 0.14896 Alpha virt. eigenvalues -- 0.15049 0.15570 0.16572 0.17061 0.17874 Alpha virt. eigenvalues -- 0.18704 0.19858 0.21235 0.21560 0.21997 Alpha virt. eigenvalues -- 0.22827 0.23562 0.23942 0.25025 0.26256 Alpha virt. eigenvalues -- 0.26998 0.27221 0.29107 0.31041 0.31556 Alpha virt. eigenvalues -- 0.33266 0.34357 0.34957 0.36795 0.38112 Alpha virt. eigenvalues -- 0.38178 0.40127 0.40381 0.43244 0.44749 Alpha virt. eigenvalues -- 0.46102 0.47953 0.50498 0.52028 0.52661 Alpha virt. eigenvalues -- 0.54203 0.55491 0.56147 0.56893 0.57197 Alpha virt. eigenvalues -- 0.57585 0.58608 0.59315 0.60122 0.60265 Alpha virt. eigenvalues -- 0.61774 0.62099 0.62485 0.62737 0.63844 Alpha virt. eigenvalues -- 0.64384 0.68063 0.68829 0.69649 0.70093 Alpha virt. eigenvalues -- 0.71762 0.72223 0.72656 0.73432 0.74985 Alpha virt. eigenvalues -- 0.76558 0.76983 0.77983 0.78792 0.79019 Alpha virt. eigenvalues -- 0.80846 0.81959 0.82376 0.83273 0.83715 Alpha virt. eigenvalues -- 0.84167 0.85089 0.85398 0.86343 0.86818 Alpha virt. eigenvalues -- 0.87251 0.88395 0.89645 0.90031 0.90621 Alpha virt. eigenvalues -- 0.91446 0.91603 0.92625 0.93641 0.94625 Alpha virt. eigenvalues -- 0.95107 0.96671 0.97298 0.98097 0.99074 Alpha virt. eigenvalues -- 0.99631 1.00366 1.00755 1.01955 1.02045 Alpha virt. eigenvalues -- 1.04981 1.06172 1.06778 1.08409 1.09148 Alpha virt. eigenvalues -- 1.09912 1.12072 1.12573 1.14650 1.16148 Alpha virt. eigenvalues -- 1.17492 1.18121 1.19380 1.21576 1.23329 Alpha virt. eigenvalues -- 1.24629 1.25911 1.27883 1.28689 1.29354 Alpha virt. eigenvalues -- 1.30023 1.30927 1.31593 1.33429 1.34295 Alpha virt. eigenvalues -- 1.35029 1.36301 1.36831 1.38922 1.39957 Alpha virt. eigenvalues -- 1.41022 1.41746 1.42194 1.43737 1.47017 Alpha virt. eigenvalues -- 1.47544 1.48144 1.52800 1.53700 1.54389 Alpha virt. eigenvalues -- 1.56276 1.58305 1.60222 1.62041 1.62860 Alpha virt. eigenvalues -- 1.63184 1.64593 1.66918 1.68028 1.68485 Alpha virt. eigenvalues -- 1.68974 1.70096 1.72030 1.74797 1.75910 Alpha virt. eigenvalues -- 1.76871 1.77968 1.78896 1.81187 1.81934 Alpha virt. eigenvalues -- 1.83016 1.83914 1.84582 1.86258 1.87942 Alpha virt. eigenvalues -- 1.89221 1.90064 1.90780 1.91178 1.92286 Alpha virt. eigenvalues -- 1.94419 1.95038 1.95898 1.97595 1.99360 Alpha virt. eigenvalues -- 2.00225 2.01018 2.03212 2.05755 2.06690 Alpha virt. eigenvalues -- 2.09136 2.09666 2.12462 2.13572 2.14965 Alpha virt. eigenvalues -- 2.15893 2.16794 2.17973 2.18863 2.20839 Alpha virt. eigenvalues -- 2.21572 2.22099 2.23355 2.25496 2.26477 Alpha virt. eigenvalues -- 2.28088 2.28692 2.30838 2.31551 2.33315 Alpha virt. eigenvalues -- 2.34665 2.36759 2.37403 2.39770 2.42249 Alpha virt. eigenvalues -- 2.44327 2.44612 2.45566 2.46554 2.48576 Alpha virt. eigenvalues -- 2.49877 2.50419 2.51096 2.53432 2.53615 Alpha virt. eigenvalues -- 2.59456 2.59929 2.61667 2.64522 2.65486 Alpha virt. eigenvalues -- 2.67563 2.68352 2.70047 2.71695 2.73669 Alpha virt. eigenvalues -- 2.74718 2.75879 2.77950 2.79197 2.80412 Alpha virt. eigenvalues -- 2.82552 2.85632 2.88867 2.90942 2.92390 Alpha virt. eigenvalues -- 2.92998 2.97491 2.99650 3.01048 3.03136 Alpha virt. eigenvalues -- 3.07688 3.23203 3.33882 3.43723 3.49138 Alpha virt. eigenvalues -- 3.70132 3.77495 3.83401 3.89594 3.99766 Alpha virt. eigenvalues -- 4.01335 4.02213 4.04016 4.08196 4.13867 Alpha virt. eigenvalues -- 4.17439 4.24082 4.25755 4.30775 4.32264 Alpha virt. eigenvalues -- 4.37379 4.46219 4.47540 4.59981 4.66570 Alpha virt. eigenvalues -- 4.73293 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 P 0.805581 2 O -0.368665 3 O -0.477709 4 O -0.526379 5 O -0.625850 6 O -0.501672 7 O -0.589597 8 N -0.730199 9 N -0.478879 10 N -0.549860 11 N -0.539413 12 N -0.544713 13 C -0.052633 14 C 0.279585 15 C 0.116797 16 C 0.084973 17 C -0.321688 18 C 0.476476 19 C 0.526660 20 C 0.218324 21 C 0.198857 22 C 0.175914 23 H 0.447580 24 H 0.429396 25 H 0.395283 26 H 0.340471 27 H 0.351212 28 H 0.159395 29 H 0.170231 30 H 0.149958 31 H 0.148075 32 H 0.141341 33 H 0.171139 34 H 0.193603 35 H 0.167619 36 H 0.158789 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 P 0.805581 2 O -0.368665 3 O -0.048313 4 O -0.078800 5 O -0.230567 6 O -0.501672 7 O -0.589597 8 N -0.038516 9 N -0.478879 10 N -0.549860 11 N -0.539413 12 N -0.544713 13 C 0.276993 14 C 0.429543 15 C 0.264872 16 C 0.226314 17 C 0.043054 18 C 0.476476 19 C 0.526660 20 C 0.218324 21 C 0.366476 22 C 0.334703 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 H 0.000000 35 H 0.000000 36 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 9084.4411 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.3940 Y= -1.0695 Z= -0.6331 Tot= 3.6143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.191137446 RMS 0.029582557 Step number 1 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00292 0.00940 0.01212 0.01353 Eigenvalues --- 0.01814 0.02112 0.02176 0.02220 0.02222 Eigenvalues --- 0.02257 0.02296 0.02366 0.02391 0.02398 Eigenvalues --- 0.02467 0.02895 0.02895 0.02930 0.03416 Eigenvalues --- 0.04214 0.04626 0.04771 0.04847 0.05192 Eigenvalues --- 0.05236 0.05269 0.05483 0.05524 0.05745 Eigenvalues --- 0.06092 0.06303 0.06792 0.07759 0.08362 Eigenvalues --- 0.08793 0.11881 0.12670 0.12992 0.14147 Eigenvalues --- 0.15016 0.15156 0.15772 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16566 0.19038 0.20570 0.22137 0.22550 Eigenvalues --- 0.22690 0.23226 0.23651 0.24990 0.24998 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25949 Eigenvalues --- 0.27352 0.27959 0.28012 0.33890 0.34061 Eigenvalues --- 0.34196 0.34213 0.34266 0.34433 0.34518 Eigenvalues --- 0.38246 0.38585 0.39839 0.40099 0.41625 Eigenvalues --- 0.43422 0.43912 0.44270 0.49340 0.50086 Eigenvalues --- 0.50950 0.51074 0.51962 0.52909 0.53053 Eigenvalues --- 0.55763 0.56411 0.56895 0.61068 0.61112 Eigenvalues --- 0.64747 0.77059 0.77157 0.91742 0.98891 Eigenvalues --- 1.00057 1.003661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Quadratic step=1.200D+00 exceeds max=3.000D-01 adjusted using Lamda=-6.640D-01. Angle between NR and scaled steps= 50.38 degrees. Angle between quadratic step and forces= 12.64 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03705584 RMS(Int)= 0.00042600 Iteration 2 RMS(Cart)= 0.00106118 RMS(Int)= 0.00010204 Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.00010204 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75841 0.14576 0.00000 0.09217 0.09217 2.85057 R2 2.72193 0.19114 0.00000 0.11461 0.11461 2.83654 R3 2.72786 0.19076 0.00000 0.11541 0.11541 2.84327 R4 2.72316 0.07271 0.00000 0.04368 0.04368 2.76684 R5 2.53486 0.06312 0.00000 0.05119 0.05119 2.58605 R6 1.66241 0.12145 0.00000 0.08466 0.08466 1.74707 R7 1.66186 0.11510 0.00000 0.08018 0.08018 1.74204 R8 2.69403 0.00483 0.00000 0.00447 0.00447 2.69851 R9 1.85497 -0.01025 0.00000 -0.00872 -0.00872 1.84625 R10 2.70762 -0.00608 0.00000 -0.00609 -0.00608 2.70153 R11 2.70593 -0.00367 0.00000 -0.00348 -0.00348 2.70245 R12 2.47370 0.04957 0.00000 0.03780 0.03780 2.51150 R13 1.76771 0.08435 0.00000 0.06615 0.06615 1.83386 R14 1.76805 0.08398 0.00000 0.06588 0.06588 1.83393 R15 2.71419 0.00181 0.00000 0.00170 0.00170 2.71590 R16 2.54530 0.02593 0.00000 0.02170 0.02171 2.56701 R17 2.55355 0.03289 0.00000 0.02683 0.02682 2.58037 R18 2.53304 0.03881 0.00000 0.03133 0.03132 2.56436 R19 2.54090 -0.02651 0.00000 -0.02226 -0.02228 2.51862 R20 2.57117 -0.02361 0.00000 -0.01977 -0.01978 2.55139 R21 2.57231 -0.01176 0.00000 -0.01050 -0.01044 2.56187 R22 2.56835 -0.02725 0.00000 -0.02286 -0.02285 2.54550 R23 2.56756 -0.02828 0.00000 -0.02434 -0.02426 2.54330 R24 2.92227 -0.01429 0.00000 -0.01514 -0.01514 2.90713 R25 2.06973 0.00338 0.00000 0.00336 0.00336 2.07308 R26 2.07001 0.00260 0.00000 0.00259 0.00259 2.07259 R27 2.91356 -0.00116 0.00000 -0.00117 -0.00116 2.91239 R28 2.07516 0.00092 0.00000 0.00091 0.00091 2.07608 R29 2.93204 -0.00003 0.00000 0.00014 0.00013 2.93217 R30 2.07227 0.00308 0.00000 0.00307 0.00307 2.07534 R31 2.91172 -0.00609 0.00000 -0.00617 -0.00617 2.90555 R32 2.06884 0.00330 0.00000 0.00328 0.00328 2.07212 R33 2.06464 0.00089 0.00000 0.00088 0.00088 2.06552 R34 2.06606 -0.00093 0.00000 -0.00092 -0.00092 2.06514 R35 2.65642 0.00573 0.00000 0.00590 0.00583 2.66224 R36 2.63699 0.00521 0.00000 0.00590 0.00585 2.64285 R37 1.93259 0.04935 0.00000 0.04473 0.04473 1.97733 R38 1.92833 0.05294 0.00000 0.04784 0.04784 1.97617 A1 1.94218 -0.02557 0.00000 -0.03113 -0.03152 1.91066 A2 1.91773 -0.02595 0.00000 -0.03134 -0.03173 1.88601 A3 1.92888 0.01599 0.00000 0.01932 0.01961 1.94849 A4 1.89928 0.00438 0.00000 0.00319 0.00233 1.90160 A5 1.88236 0.01368 0.00000 0.01775 0.01769 1.90005 A6 1.89225 0.01921 0.00000 0.02434 0.02429 1.91654 A7 2.21332 0.00377 0.00000 0.00413 0.00413 2.21744 A8 2.10236 0.01056 0.00000 0.01281 0.01281 2.11517 A9 2.10875 -0.00380 0.00000 -0.00462 -0.00462 2.10414 A10 1.82626 0.00956 0.00000 0.01160 0.01160 1.83786 A11 1.88161 -0.00806 0.00000 -0.00959 -0.00959 1.87202 A12 2.09622 -0.00172 0.00000 -0.00209 -0.00209 2.09413 A13 2.09870 0.00049 0.00000 0.00059 0.00059 2.09929 A14 2.08824 0.00124 0.00000 0.00150 0.00150 2.08974 A15 2.22881 -0.00288 0.00000 -0.00340 -0.00340 2.22541 A16 2.21434 -0.00347 0.00000 -0.00404 -0.00404 2.21030 A17 1.83982 0.00635 0.00000 0.00744 0.00744 1.84726 A18 1.84050 -0.00748 0.00000 -0.00911 -0.00918 1.83133 A19 2.13456 -0.01778 0.00000 -0.02048 -0.02042 2.11414 A20 2.09907 -0.04191 0.00000 -0.04728 -0.04716 2.05192 A21 1.98911 -0.01273 0.00000 -0.01442 -0.01442 1.97470 A22 1.91811 0.00258 0.00000 0.00257 0.00257 1.92068 A23 1.91813 0.00516 0.00000 0.00608 0.00609 1.92421 A24 1.87440 0.00349 0.00000 0.00383 0.00382 1.87822 A25 1.87120 0.00359 0.00000 0.00414 0.00415 1.87536 A26 1.88974 -0.00177 0.00000 -0.00182 -0.00184 1.88790 A27 1.91531 -0.00360 0.00000 -0.00416 -0.00416 1.91115 A28 1.81111 0.00512 0.00000 0.00592 0.00591 1.81703 A29 1.89689 0.00060 0.00000 0.00091 0.00087 1.89776 A30 2.02886 -0.00197 0.00000 -0.00229 -0.00229 2.02657 A31 1.91772 -0.00332 0.00000 -0.00480 -0.00480 1.91292 A32 1.88807 0.00378 0.00000 0.00523 0.00522 1.89329 A33 1.94386 -0.00620 0.00000 -0.00767 -0.00767 1.93619 A34 1.83797 0.00621 0.00000 0.00738 0.00738 1.84535 A35 1.87809 0.00120 0.00000 0.00191 0.00193 1.88002 A36 1.97499 -0.00112 0.00000 -0.00121 -0.00121 1.97378 A37 1.89581 0.00404 0.00000 0.00493 0.00493 1.90074 A38 1.93070 -0.00418 0.00000 -0.00539 -0.00540 1.92530 A39 1.94397 0.00538 0.00000 0.00651 0.00648 1.95046 A40 1.97377 -0.00528 0.00000 -0.00700 -0.00698 1.96679 A41 1.85679 0.00345 0.00000 0.00513 0.00513 1.86192 A42 1.82771 -0.00403 0.00000 -0.00479 -0.00480 1.82291 A43 1.96351 -0.00225 0.00000 -0.00314 -0.00315 1.96036 A44 1.90015 0.00243 0.00000 0.00288 0.00288 1.90303 A45 1.80625 -0.00096 0.00000 -0.00096 -0.00096 1.80528 A46 1.95622 0.00318 0.00000 0.00377 0.00378 1.96000 A47 1.94016 -0.00367 0.00000 -0.00470 -0.00470 1.93546 A48 1.96987 -0.00219 0.00000 -0.00269 -0.00269 1.96717 A49 1.91282 0.00208 0.00000 0.00231 0.00231 1.91513 A50 1.87889 0.00138 0.00000 0.00200 0.00201 1.88089 A51 2.08603 -0.00054 0.00000 -0.00111 -0.00106 2.08497 A52 2.13391 0.00203 0.00000 0.00171 0.00176 2.13567 A53 2.06323 -0.00149 0.00000 -0.00060 -0.00069 2.06254 A54 2.29440 -0.00633 0.00000 -0.00807 -0.00805 2.28635 A55 1.88425 -0.02136 0.00000 -0.02224 -0.02220 1.86205 A56 2.10453 0.02770 0.00000 0.03031 0.03025 2.13479 A57 2.31260 -0.00326 0.00000 -0.00488 -0.00480 2.30780 A58 1.89740 0.01656 0.00000 0.01804 0.01810 1.91550 A59 2.07318 -0.01330 0.00000 -0.01316 -0.01330 2.05988 A60 1.96264 0.00594 0.00000 0.00590 0.00586 1.96850 A61 2.18124 -0.00820 0.00000 -0.00929 -0.00927 2.17197 A62 2.13929 0.00226 0.00000 0.00340 0.00342 2.14271 A63 2.09160 0.04679 0.00000 0.05120 0.05133 2.14292 A64 2.09561 -0.02330 0.00000 -0.02548 -0.02555 2.07007 A65 2.09597 -0.02349 0.00000 -0.02572 -0.02578 2.07019 D1 3.09572 -0.01221 0.00000 -0.01596 -0.01538 3.08034 D2 0.99095 0.01621 0.00000 0.02117 0.02060 1.01155 D3 -1.09654 -0.00114 0.00000 -0.00120 -0.00121 -1.09775 D4 -1.15757 0.02012 0.00000 0.02514 0.02496 -1.13261 D5 0.95802 -0.02556 0.00000 -0.03158 -0.03156 0.92646 D6 3.00730 0.00713 0.00000 0.00879 0.00895 3.01626 D7 -2.91815 -0.01827 0.00000 -0.02248 -0.02228 -2.94043 D8 1.23455 0.02683 0.00000 0.03364 0.03365 1.26820 D9 -0.80844 -0.00247 0.00000 -0.00269 -0.00290 -0.81134 D10 -3.09635 -0.00101 0.00000 -0.00148 -0.00147 -3.09782 D11 1.08217 0.00130 0.00000 0.00156 0.00156 1.08372 D12 -0.99579 -0.00129 0.00000 -0.00153 -0.00155 -0.99733 D13 -1.07216 -0.00304 0.00000 -0.00394 -0.00397 -1.07613 D14 -3.12495 0.00191 0.00000 0.00236 0.00236 -3.12259 D15 1.07324 -0.00029 0.00000 -0.00051 -0.00049 1.07275 D16 -2.88347 0.00013 0.00000 0.00015 0.00015 -2.88332 D17 -0.70416 -0.00109 0.00000 -0.00128 -0.00129 -0.70545 D18 1.30223 0.00597 0.00000 0.00795 0.00795 1.31018 D19 2.71687 0.00076 0.00000 0.00096 0.00095 2.71782 D20 0.56970 0.00173 0.00000 0.00214 0.00216 0.57185 D21 -1.49033 0.00284 0.00000 0.00372 0.00371 -1.48662 D22 0.11563 -0.00208 0.00000 -0.00300 -0.00300 0.11263 D23 -3.03147 -0.00156 0.00000 -0.00226 -0.00226 -3.03373 D24 -3.01816 -0.00219 0.00000 -0.00315 -0.00315 -3.02131 D25 0.11793 -0.00167 0.00000 -0.00241 -0.00241 0.11551 D26 0.97701 0.00371 0.00000 0.00492 0.00492 0.98193 D27 -1.07048 0.00104 0.00000 0.00185 0.00184 -1.06864 D28 3.06177 0.00018 0.00000 0.00051 0.00051 3.06228 D29 -2.13885 0.00368 0.00000 0.00488 0.00488 -2.13397 D30 2.09684 0.00101 0.00000 0.00181 0.00181 2.09865 D31 -0.05409 0.00015 0.00000 0.00048 0.00048 -0.05361 D32 0.03519 0.00049 0.00000 0.00072 0.00071 0.03590 D33 -3.10286 -0.00088 0.00000 -0.00123 -0.00121 -3.10408 D34 -3.12775 0.00042 0.00000 0.00064 0.00063 -3.12712 D35 0.01738 -0.00095 0.00000 -0.00131 -0.00129 0.01608 D36 3.10456 0.00071 0.00000 0.00109 0.00109 3.10566 D37 -0.03125 0.00021 0.00000 0.00033 0.00034 -0.03091 D38 -0.01591 0.00077 0.00000 0.00116 0.00117 -0.01474 D39 3.13146 0.00027 0.00000 0.00040 0.00041 3.13187 D40 -3.14048 0.00013 0.00000 0.00020 0.00019 -3.14030 D41 0.00371 0.00014 0.00000 0.00017 0.00017 0.00388 D42 0.00759 -0.00060 0.00000 -0.00087 -0.00087 0.00672 D43 -3.13962 -0.00016 0.00000 -0.00019 -0.00018 -3.13980 D44 3.12173 0.00102 0.00000 0.00151 0.00149 3.12322 D45 -0.01459 0.00051 0.00000 0.00079 0.00078 -0.01381 D46 -0.00139 -0.00080 0.00000 -0.00111 -0.00111 -0.00250 D47 -3.14099 -0.00050 0.00000 -0.00071 -0.00070 3.14149 D48 3.13769 -0.00054 0.00000 -0.00083 -0.00084 3.13685 D49 -0.00781 0.00089 0.00000 0.00123 0.00124 -0.00657 D50 0.01285 -0.00001 0.00000 -0.00004 -0.00003 0.01282 D51 -3.13074 -0.00031 0.00000 -0.00044 -0.00043 -3.13117 D52 1.05316 0.00080 0.00000 0.00156 0.00155 1.05471 D53 3.11980 0.00367 0.00000 0.00483 0.00483 3.12463 D54 -1.01221 0.00049 0.00000 0.00068 0.00068 -1.01153 D55 -3.10107 -0.00164 0.00000 -0.00175 -0.00176 -3.10283 D56 -1.03444 0.00123 0.00000 0.00153 0.00153 -1.03291 D57 1.11674 -0.00195 0.00000 -0.00262 -0.00263 1.11411 D58 -1.07351 -0.00016 0.00000 0.00013 0.00013 -1.07338 D59 0.99312 0.00271 0.00000 0.00340 0.00341 0.99653 D60 -3.13888 -0.00047 0.00000 -0.00075 -0.00074 -3.13963 D61 0.53925 0.00286 0.00000 0.00331 0.00332 0.54257 D62 2.66694 0.00132 0.00000 0.00148 0.00149 2.66843 D63 -1.51261 0.00270 0.00000 0.00336 0.00337 -1.50925 D64 2.64351 0.00088 0.00000 0.00102 0.00102 2.64453 D65 -1.51198 -0.00066 0.00000 -0.00081 -0.00081 -1.51279 D66 0.59165 0.00072 0.00000 0.00106 0.00106 0.59271 D67 -1.47340 -0.00189 0.00000 -0.00279 -0.00280 -1.47620 D68 0.65429 -0.00343 0.00000 -0.00462 -0.00463 0.64967 D69 2.75793 -0.00205 0.00000 -0.00274 -0.00275 2.75517 D70 -2.33927 0.00325 0.00000 0.00452 0.00453 -2.33474 D71 -0.20007 -0.00267 0.00000 -0.00333 -0.00334 -0.20341 D72 1.86091 -0.00337 0.00000 -0.00442 -0.00441 1.85650 D73 1.81679 0.00739 0.00000 0.00975 0.00976 1.82655 D74 -2.32720 0.00147 0.00000 0.00190 0.00189 -2.32531 D75 -0.26621 0.00077 0.00000 0.00081 0.00081 -0.26540 D76 -0.31502 0.00604 0.00000 0.00821 0.00821 -0.30681 D77 1.82418 0.00012 0.00000 0.00035 0.00034 1.82453 D78 -2.39802 -0.00058 0.00000 -0.00074 -0.00073 -2.39876 D79 1.91664 0.00210 0.00000 0.00229 0.00230 1.91894 D80 -0.20189 0.00005 0.00000 -0.00022 -0.00021 -0.20210 D81 -2.29567 -0.00170 0.00000 -0.00259 -0.00258 -2.29825 D82 -0.20307 0.00117 0.00000 0.00145 0.00144 -0.20163 D83 -2.32160 -0.00089 0.00000 -0.00106 -0.00107 -2.32267 D84 1.86780 -0.00263 0.00000 -0.00343 -0.00344 1.86436 D85 -2.30668 0.00479 0.00000 0.00631 0.00632 -2.30036 D86 1.85798 0.00274 0.00000 0.00381 0.00381 1.86179 D87 -0.23580 0.00099 0.00000 0.00143 0.00144 -0.23437 D88 0.02732 -0.00048 0.00000 -0.00070 -0.00071 0.02661 D89 -3.11708 -0.00045 0.00000 -0.00064 -0.00066 -3.11774 D90 -3.11971 0.00004 0.00000 0.00003 0.00001 -3.11969 D91 0.01908 0.00006 0.00000 0.00009 0.00007 0.01914 D92 -0.01355 0.00051 0.00000 0.00073 0.00072 -0.01283 D93 3.13022 0.00051 0.00000 0.00070 0.00070 3.13093 D94 3.13112 -0.00061 0.00000 -0.00089 -0.00092 3.13020 D95 -0.00829 -0.00061 0.00000 -0.00092 -0.00094 -0.00923 Item Value Threshold Converged? Maximum Force 0.191137 0.002500 NO RMS Force 0.029583 0.001667 NO Maximum Displacement 0.205565 0.010000 NO RMS Displacement 0.037294 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.508458 0.000000 3 O 1.501032 2.457265 0.000000 4 O 1.504591 2.438541 2.446221 0.000000 5 O 5.932261 4.603670 7.012883 6.484014 0.000000 6 O 4.308302 2.898668 4.969751 4.651993 3.503375 7 O 1.464148 2.459294 2.412061 2.429126 6.133496 8 N 9.460277 8.623449 9.679256 8.970179 9.156923 9 N 6.471673 5.166142 6.983718 6.550999 4.732131 10 N 8.232281 7.060769 8.487090 8.199848 6.894946 11 N 7.909219 7.184663 8.371428 7.206966 7.923642 12 N 6.109604 5.171066 6.810927 5.619309 5.604721 13 C 2.575987 1.368479 3.782732 3.068901 3.451968 14 C 5.723206 4.289979 6.384813 6.014113 3.363831 15 C 3.893452 2.427785 4.824168 4.443358 2.467601 16 C 5.147755 3.797394 6.248561 5.478498 1.427989 17 C 6.118218 4.725434 7.067453 6.292581 2.469216 18 C 8.308160 7.434257 8.648912 7.819251 7.933790 19 C 6.580723 5.466252 7.118885 6.351831 5.556166 20 C 7.699401 6.645042 8.060945 7.442807 6.812427 21 C 7.539246 6.240097 7.865865 7.694558 5.720176 22 C 6.860374 6.135891 7.495582 6.125507 6.877153 23 H 2.126953 3.297868 2.833634 0.921846 7.280275 24 H 2.131941 2.803086 0.924510 2.718831 7.334435 25 H 5.520510 4.321217 6.655546 6.159530 0.976992 26 H 10.006589 9.263219 10.230853 9.395332 9.914034 27 H 9.848736 8.948008 9.983214 9.483938 9.377907 28 H 2.896644 2.026185 4.210945 3.512423 3.267018 29 H 2.867638 2.028442 4.163657 2.781532 3.885718 30 H 6.168797 4.683417 6.711985 6.681406 3.359950 31 H 4.145957 2.681486 4.886343 5.005304 2.505447 32 H 5.120433 3.971475 6.386830 5.220508 2.034789 33 H 7.105086 5.679531 8.039374 7.350526 2.539997 34 H 6.343915 5.081050 7.359352 6.256778 3.261060 35 H 7.951569 6.591883 8.215258 8.280314 5.760657 36 H 6.820053 6.267214 7.546976 5.895628 7.194051 6 7 8 9 10 6 O 0.000000 7 O 5.310914 0.000000 8 N 6.465776 10.817698 0.000000 9 N 2.341149 7.586108 4.610071 0.000000 10 N 4.429583 9.485527 3.034658 2.247343 0.000000 11 N 5.348327 9.187158 2.313911 4.041469 3.683600 12 N 3.189940 7.270714 4.110747 2.461819 3.532217 13 C 2.446213 3.153469 8.436713 4.691500 6.796317 14 C 1.429590 6.658962 6.012985 1.437190 3.629891 15 C 1.430074 4.548248 7.803452 3.567060 5.757905 16 C 2.378211 5.617428 7.958950 3.701413 5.933313 17 C 2.343717 6.831605 6.737287 2.527961 4.642223 18 C 5.269322 9.626655 1.329029 3.532823 2.528996 19 C 2.979907 7.781217 3.642624 1.358405 2.253873 20 C 4.190426 8.976901 2.399077 2.211834 1.356999 21 C 3.470178 8.695077 4.279169 1.365473 1.332795 22 C 4.465478 8.059696 3.561764 3.620248 4.053473 23 H 5.565526 2.668352 9.594069 7.417664 9.010672 24 H 4.879531 3.276852 9.059985 6.685042 7.994692 25 H 3.891542 5.512598 9.860476 5.460801 7.668642 26 H 7.239939 11.366245 0.970435 5.475236 3.999030 27 H 6.683267 11.217494 0.970473 4.706500 2.771868 28 H 3.367359 2.930684 9.454195 5.578745 7.749583 29 H 2.683518 3.549563 7.972154 4.628905 6.671331 30 H 2.063858 7.023584 6.635346 2.081319 3.922470 31 H 2.051121 4.658648 8.467502 4.070584 6.165501 32 H 3.043110 5.487849 8.213661 4.331207 6.523025 33 H 3.278919 7.738654 7.156560 3.039264 4.896553 34 H 2.825960 7.110782 6.246605 2.663390 4.596900 35 H 3.865299 9.041005 5.127624 2.139074 2.093039 36 H 4.992323 7.945761 4.383775 4.501897 5.097798 11 12 13 14 15 11 N 0.000000 12 N 2.371692 0.000000 13 C 6.869731 4.640992 0.000000 14 C 5.168173 3.119820 3.644622 0.000000 15 C 6.508850 4.203611 1.538389 2.302600 0.000000 16 C 6.591134 4.240319 2.578070 2.416696 1.551640 17 C 5.590596 3.396323 3.681028 1.541171 2.441700 18 C 1.350138 2.782490 7.169138 4.870943 6.564307 19 C 2.703804 1.347021 5.018735 2.507607 4.223697 20 C 2.367226 2.405086 6.334460 3.618057 5.516349 21 C 4.435020 3.502434 5.904129 2.504475 4.705636 22 C 1.355684 1.345857 5.707342 4.447772 5.466396 23 H 7.773958 6.329783 3.908457 6.915294 5.330111 24 H 7.869636 6.497791 4.123350 6.262513 5.002242 25 H 8.514242 6.153751 3.201094 4.062024 2.605182 26 H 2.503087 4.653844 9.081185 6.849187 8.548335 27 H 3.194173 4.693387 8.806433 6.140678 8.058881 28 H 7.836714 5.564330 1.097029 4.400437 2.142778 29 H 6.200465 4.024814 1.096769 3.792213 2.140437 30 H 6.077003 4.167030 4.144721 1.098613 2.661750 31 H 7.375381 5.132471 2.160437 2.739948 1.098223 32 H 6.594634 4.264117 2.621673 3.235740 2.214108 33 H 6.229586 4.217789 4.620409 2.201890 3.294013 34 H 4.876737 2.736586 4.004450 2.184211 3.077448 35 H 5.470890 4.483674 6.285794 2.830110 4.962940 36 H 2.070993 2.062262 5.812708 5.138128 5.811503 16 17 18 19 20 16 C 0.000000 17 C 1.537552 0.000000 18 C 6.694107 5.527527 0.000000 19 C 4.329252 3.209323 2.406642 0.000000 20 C 5.660010 4.433713 1.408797 1.398534 0.000000 21 C 4.877058 3.637368 3.527171 2.173099 2.132971 22 C 5.501877 4.678240 2.356555 2.302979 2.717483 23 H 6.302758 7.143088 8.472615 7.141004 8.197882 24 H 6.461496 7.095354 8.100244 6.747984 7.571406 25 H 1.931324 3.281283 8.608724 6.224588 7.527732 26 H 8.677908 7.485905 1.999301 4.404652 3.272120 27 H 8.256424 6.987620 2.002207 3.975280 2.599021 28 H 2.783182 4.167869 8.169825 5.971771 7.318224 29 H 2.763880 3.661439 6.675927 4.669587 6.007993 30 H 2.841653 2.157635 5.607803 3.374557 4.256789 31 H 2.190143 3.068117 7.290249 4.949775 6.138743 32 H 1.096519 2.160138 6.908048 4.669060 6.045657 33 H 2.203736 1.093028 6.036979 3.854263 4.893706 34 H 2.166275 1.092823 4.999071 2.863866 4.110850 35 H 5.144486 3.977894 4.505955 3.182384 3.139630 36 H 5.803360 5.175611 3.290219 3.249922 3.763136 21 22 23 24 25 21 C 0.000000 22 C 4.412141 0.000000 23 H 8.561150 6.706988 0.000000 24 H 7.478957 7.105203 3.135788 0.000000 25 H 6.500134 7.396826 6.902737 7.088763 0.000000 26 H 5.228620 3.853506 9.954331 9.596642 10.598078 27 H 4.097134 4.349994 10.147406 9.341157 10.113861 28 H 6.789145 6.625915 4.217830 4.738344 2.726515 29 H 5.933382 4.957238 3.570203 4.411853 3.742157 30 H 2.621998 5.471095 7.599437 6.613546 4.078509 31 H 4.999723 6.419862 5.883485 5.115235 2.539961 32 H 5.602697 5.386944 5.959509 6.653717 2.246736 33 H 3.849296 5.440350 8.200435 8.083486 3.492027 34 H 3.853713 3.895537 7.051196 7.346933 3.984318 35 H 1.046357 5.448914 9.171927 7.860384 6.554661 36 H 5.402735 1.045744 6.368125 7.210134 7.622718 26 27 28 29 30 26 H 0.000000 27 H 1.678614 0.000000 28 H 10.094027 9.830295 0.000000 29 H 8.534534 8.447077 1.776718 0.000000 30 H 7.528652 6.618065 4.784146 4.530149 0.000000 31 H 9.267528 8.619262 2.484041 3.048038 2.649523 32 H 8.843678 8.624749 2.671999 2.457971 3.846641 33 H 7.926984 7.324295 4.973314 4.681186 2.395657 34 H 6.903645 6.623372 4.541227 3.673529 3.048461 35 H 6.091575 4.803532 7.097956 6.475785 2.513909 36 H 4.503642 5.241082 6.658436 4.922792 6.207917 31 32 33 34 35 31 H 0.000000 32 H 3.024552 0.000000 33 H 3.680318 2.839036 0.000000 34 H 3.914299 2.276947 1.765777 0.000000 35 H 5.037890 6.002809 3.993436 4.418255 0.000000 36 H 6.833905 5.495804 5.984296 4.304546 6.428073 36 36 H 0.000000 Framework group C1[X(C10H14N5O6P)] Deg. of freedom 102 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.959855 -1.341727 0.254165 2 8 0 -2.956298 -0.239892 0.487144 3 8 0 -4.123859 -2.143465 1.512503 4 8 0 -3.425534 -2.237730 -0.830029 5 8 0 -1.405179 3.922540 -0.721972 6 8 0 -0.285268 0.879888 0.605320 7 8 0 -5.264994 -0.808642 -0.141007 8 7 0 5.474724 -2.038368 0.269865 9 7 0 2.049961 1.017788 0.698413 10 7 0 4.005416 0.294764 1.537451 11 7 0 3.764514 -2.055521 -1.288683 12 7 0 1.925889 -0.560883 -1.186516 13 6 0 -2.488577 0.657674 -0.433914 14 6 0 0.832234 1.770923 0.574132 15 6 0 -1.422544 1.609056 0.136249 16 6 0 -0.875742 2.610489 -0.915286 17 6 0 0.650797 2.555184 -0.740107 18 6 0 4.334634 -1.528188 -0.184258 19 6 0 2.474364 -0.004277 -0.089323 20 6 0 3.685299 -0.450528 0.449558 21 6 0 3.008244 1.170666 1.659059 22 6 0 2.591224 -1.575422 -1.769073 23 1 0 -3.965913 -2.874246 -1.220718 24 1 0 -3.424550 -2.639057 1.859019 25 1 0 -2.370753 3.830809 -0.839297 26 1 0 5.938966 -2.719829 -0.241832 27 1 0 5.843174 -1.736962 1.115570 28 1 0 -3.314253 1.272886 -0.812393 29 1 0 -2.038001 0.130015 -1.283301 30 1 0 0.746404 2.474062 1.413881 31 1 0 -1.849083 2.149622 0.991788 32 1 0 -1.128890 2.316924 -1.941000 33 1 0 1.106869 3.547589 -0.697227 34 1 0 1.099235 2.018082 -1.579563 35 1 0 2.975604 1.889824 2.418407 36 1 0 2.184946 -2.013340 -2.627412 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3916844 0.1363012 0.1138898 362 basis functions, 696 primitive gaussians, 362 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2049.4558556291 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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) 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) 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) = -1455.95651917 A.U. after 16 cycles Convg = 0.4576D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.099570576 RMS 0.015533201 Step number 2 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 3.01D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00292 0.00940 0.01212 0.01353 Eigenvalues --- 0.01816 0.02111 0.02177 0.02220 0.02222 Eigenvalues --- 0.02256 0.02296 0.02366 0.02391 0.02398 Eigenvalues --- 0.02467 0.02895 0.02895 0.02923 0.03441 Eigenvalues --- 0.04225 0.04637 0.04783 0.04923 0.05208 Eigenvalues --- 0.05251 0.05269 0.05483 0.05524 0.05769 Eigenvalues --- 0.06085 0.06262 0.06780 0.07753 0.08330 Eigenvalues --- 0.08793 0.11799 0.12635 0.13546 0.14096 Eigenvalues --- 0.14988 0.15208 0.15445 0.15929 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16058 Eigenvalues --- 0.16608 0.19014 0.20544 0.22088 0.22394 Eigenvalues --- 0.22521 0.23447 0.23626 0.24869 0.24990 Eigenvalues --- 0.24999 0.24999 0.25000 0.25351 0.25926 Eigenvalues --- 0.27362 0.27948 0.28011 0.33890 0.34061 Eigenvalues --- 0.34197 0.34215 0.34266 0.34433 0.34519 Eigenvalues --- 0.38235 0.38575 0.39827 0.40098 0.41629 Eigenvalues --- 0.43440 0.44021 0.44499 0.49295 0.50110 Eigenvalues --- 0.50904 0.51066 0.51867 0.52996 0.53098 Eigenvalues --- 0.55625 0.56090 0.56703 0.61090 0.62735 Eigenvalues --- 0.64827 0.77099 0.79297 0.82828 0.94321 Eigenvalues --- 0.99751 1.006181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 2.12803 -1.12803 Cosine: 0.992 > 0.970 Length: 1.009 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.395 Iteration 1 RMS(Cart)= 0.08922001 RMS(Int)= 0.00334159 Iteration 2 RMS(Cart)= 0.00621044 RMS(Int)= 0.00037286 Iteration 3 RMS(Cart)= 0.00002568 RMS(Int)= 0.00037270 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00037270 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85057 0.07799 0.04105 0.00194 0.04299 2.89356 R2 2.83654 0.09687 0.05105 -0.00214 0.04891 2.88544 R3 2.84327 0.09957 0.05140 0.00028 0.05168 2.89494 R4 2.76684 0.02872 0.01945 -0.00764 0.01181 2.77865 R5 2.58605 0.03770 0.02280 0.00697 0.02977 2.61582 R6 1.74707 0.05187 0.03771 -0.01247 0.02524 1.77231 R7 1.74204 0.05007 0.03571 -0.01081 0.02490 1.76694 R8 2.69851 0.00207 0.00199 -0.00093 0.00107 2.69957 R9 1.84625 -0.00621 -0.00389 -0.00140 -0.00528 1.84097 R10 2.70153 -0.00386 -0.00271 -0.00338 -0.00609 2.69544 R11 2.70245 -0.00237 -0.00155 -0.00112 -0.00269 2.69976 R12 2.51150 0.02555 0.01684 -0.00042 0.01642 2.52792 R13 1.83386 0.03891 0.02946 -0.00707 0.02239 1.85625 R14 1.83393 0.03875 0.02934 -0.00703 0.02232 1.85625 R15 2.71590 0.00146 0.00076 0.00108 0.00184 2.71773 R16 2.56701 0.01771 0.00967 0.00674 0.01643 2.58345 R17 2.58037 0.01814 0.01195 0.00122 0.01316 2.59353 R18 2.56436 0.02251 0.01395 0.00315 0.01709 2.58144 R19 2.51862 -0.01843 -0.00992 -0.00743 -0.01738 2.50124 R20 2.55139 -0.01215 -0.00881 0.00019 -0.00864 2.54275 R21 2.56187 -0.00853 -0.00465 -0.00427 -0.00884 2.55303 R22 2.54550 -0.01368 -0.01018 0.00100 -0.00915 2.53635 R23 2.54330 -0.01504 -0.01081 -0.00077 -0.01147 2.53183 R24 2.90713 -0.01106 -0.00674 -0.01067 -0.01742 2.88972 R25 2.07308 0.00176 0.00150 -0.00004 0.00145 2.07454 R26 2.07259 0.00100 0.00115 -0.00091 0.00024 2.07284 R27 2.91239 -0.00086 -0.00052 -0.00076 -0.00128 2.91111 R28 2.07608 0.00080 0.00041 0.00079 0.00120 2.07727 R29 2.93217 0.00025 0.00006 0.00221 0.00227 2.93445 R30 2.07534 0.00213 0.00137 0.00127 0.00264 2.07798 R31 2.90555 -0.00385 -0.00275 -0.00037 -0.00311 2.90244 R32 2.07212 0.00217 0.00146 0.00107 0.00253 2.07465 R33 2.06552 0.00046 0.00039 -0.00001 0.00038 2.06591 R34 2.06514 -0.00059 -0.00041 -0.00026 -0.00067 2.06446 R35 2.66224 0.00265 0.00259 -0.00023 0.00226 2.66450 R36 2.64285 0.00196 0.00261 -0.00027 0.00228 2.64513 R37 1.97733 0.02761 0.01992 0.00339 0.02331 2.00064 R38 1.97617 0.03022 0.02131 0.00475 0.02605 2.00222 A1 1.91066 -0.02013 -0.01404 -0.03677 -0.05261 1.85805 A2 1.88601 -0.02077 -0.01413 -0.03664 -0.05261 1.83340 A3 1.94849 0.01480 0.00873 0.03387 0.04339 1.99187 A4 1.90160 -0.00002 0.00104 -0.01768 -0.01948 1.88212 A5 1.90005 0.00996 0.00788 0.02121 0.02928 1.92933 A6 1.91654 0.01561 0.01082 0.03430 0.04529 1.96182 A7 2.21744 -0.00490 0.00184 -0.02312 -0.02128 2.19616 A8 2.11517 -0.00021 0.00571 -0.03030 -0.02459 2.09058 A9 2.10414 -0.01041 -0.00206 -0.04415 -0.04621 2.05793 A10 1.83786 0.00752 0.00517 0.01303 0.01820 1.85605 A11 1.87202 -0.00552 -0.00427 -0.00136 -0.00567 1.86635 A12 2.09413 -0.00157 -0.00093 -0.00351 -0.00444 2.08969 A13 2.09929 0.00038 0.00026 0.00068 0.00094 2.10023 A14 2.08974 0.00119 0.00067 0.00284 0.00350 2.09325 A15 2.22541 -0.00082 -0.00151 0.00194 0.00043 2.22584 A16 2.21030 -0.00169 -0.00180 0.00003 -0.00176 2.20854 A17 1.84726 0.00251 0.00331 -0.00201 0.00129 1.84854 A18 1.83133 -0.00483 -0.00409 -0.00488 -0.00905 1.82228 A19 2.11414 -0.01259 -0.00910 -0.01271 -0.02178 2.09236 A20 2.05192 -0.02881 -0.02100 -0.02366 -0.04448 2.00744 A21 1.97470 -0.01125 -0.00642 -0.01952 -0.02593 1.94876 A22 1.92068 0.00159 0.00114 -0.00829 -0.00717 1.91351 A23 1.92421 0.00338 0.00271 -0.00018 0.00266 1.92688 A24 1.87822 0.00375 0.00170 0.00839 0.00988 1.88810 A25 1.87536 0.00428 0.00185 0.01484 0.01663 1.89199 A26 1.88790 -0.00139 -0.00082 0.00644 0.00543 1.89333 A27 1.91115 -0.00216 -0.00185 -0.00353 -0.00535 1.90580 A28 1.81703 0.00338 0.00263 0.00507 0.00761 1.82464 A29 1.89776 0.00052 0.00039 0.00849 0.00866 1.90642 A30 2.02657 -0.00145 -0.00102 -0.00373 -0.00474 2.02183 A31 1.91292 -0.00328 -0.00214 -0.01823 -0.02032 1.89260 A32 1.89329 0.00345 0.00232 0.01417 0.01641 1.90970 A33 1.93619 -0.00450 -0.00341 -0.01041 -0.01378 1.92241 A34 1.84535 0.00427 0.00329 0.00849 0.01177 1.85712 A35 1.88002 0.00130 0.00086 0.01630 0.01724 1.89726 A36 1.97378 -0.00073 -0.00054 -0.00352 -0.00406 1.96972 A37 1.90074 0.00321 0.00219 0.00614 0.00828 1.90902 A38 1.92530 -0.00357 -0.00240 -0.01626 -0.01871 1.90660 A39 1.95046 0.00416 0.00289 0.00143 0.00401 1.95446 A40 1.96679 -0.00471 -0.00311 -0.02100 -0.02407 1.94272 A41 1.86192 0.00333 0.00228 0.02508 0.02747 1.88939 A42 1.82291 -0.00298 -0.00214 -0.00534 -0.00756 1.81535 A43 1.96036 -0.00216 -0.00140 -0.00900 -0.01041 1.94994 A44 1.90303 0.00207 0.00128 0.00740 0.00871 1.91174 A45 1.80528 -0.00042 -0.00043 0.00269 0.00231 1.80759 A46 1.96000 0.00237 0.00168 0.00153 0.00324 1.96324 A47 1.93546 -0.00314 -0.00209 -0.00913 -0.01126 1.92420 A48 1.96717 -0.00181 -0.00120 -0.00711 -0.00832 1.95885 A49 1.91513 0.00150 0.00103 0.00311 0.00413 1.91926 A50 1.88089 0.00134 0.00089 0.00825 0.00917 1.89007 A51 2.08497 -0.00063 -0.00047 -0.00139 -0.00179 2.08318 A52 2.13567 0.00012 0.00078 -0.00342 -0.00257 2.13310 A53 2.06254 0.00051 -0.00031 0.00483 0.00436 2.06690 A54 2.28635 -0.00579 -0.00358 -0.00993 -0.01353 2.27282 A55 1.86205 -0.01321 -0.00989 -0.00498 -0.01489 1.84716 A56 2.13479 0.01900 0.01347 0.01494 0.02831 2.16309 A57 2.30780 -0.00103 -0.00214 0.00100 -0.00103 2.30677 A58 1.91550 0.01034 0.00806 0.00561 0.01374 1.92924 A59 2.05988 -0.00932 -0.00592 -0.00661 -0.01271 2.04717 A60 1.96850 0.00520 0.00261 0.00649 0.00904 1.97754 A61 2.17197 -0.00802 -0.00413 -0.01723 -0.02134 2.15062 A62 2.14271 0.00282 0.00152 0.01077 0.01231 2.15502 A63 2.14292 0.03121 0.02286 0.02328 0.04628 2.18921 A64 2.07007 -0.01606 -0.01138 -0.01432 -0.02577 2.04430 A65 2.07019 -0.01515 -0.01148 -0.00896 -0.02052 2.04967 D1 3.08034 -0.01011 -0.00685 -0.02830 -0.03319 3.04715 D2 1.01155 0.01330 0.00917 0.03489 0.04217 1.05372 D3 -1.09775 -0.00154 -0.00054 -0.00447 -0.00508 -1.10284 D4 -1.13261 0.01689 0.01112 0.04185 0.05193 -1.08068 D5 0.92646 -0.01980 -0.01405 -0.03390 -0.04718 0.87928 D6 3.01626 0.00497 0.00399 0.00973 0.01399 3.03024 D7 -2.94043 -0.01522 -0.00992 -0.02936 -0.03820 -2.97863 D8 1.26820 0.02077 0.01499 0.04554 0.05983 1.32803 D9 -0.81134 -0.00062 -0.00129 0.01001 0.00834 -0.80300 D10 -3.09782 -0.00101 -0.00066 -0.01115 -0.01172 -3.10955 D11 1.08372 0.00065 0.00069 -0.00284 -0.00227 1.08145 D12 -0.99733 -0.00074 -0.00069 -0.00549 -0.00613 -1.00346 D13 -1.07613 -0.00253 -0.00177 -0.02145 -0.02332 -1.09945 D14 -3.12259 0.00157 0.00105 -0.00169 -0.00073 -3.12332 D15 1.07275 -0.00040 -0.00022 -0.01489 -0.01492 1.05784 D16 -2.88332 0.00003 0.00007 0.01659 0.01661 -2.86671 D17 -0.70545 -0.00086 -0.00057 0.01326 0.01258 -0.69287 D18 1.31018 0.00499 0.00354 0.03572 0.03928 1.34946 D19 2.71782 0.00067 0.00042 -0.02012 -0.01970 2.69812 D20 0.57185 0.00145 0.00096 -0.01517 -0.01415 0.55771 D21 -1.48662 0.00277 0.00165 -0.00864 -0.00710 -1.49372 D22 0.11263 -0.00197 -0.00134 -0.02548 -0.02680 0.08584 D23 -3.03373 -0.00150 -0.00101 -0.01906 -0.02009 -3.05382 D24 -3.02131 -0.00207 -0.00140 -0.02696 -0.02834 -3.04965 D25 0.11551 -0.00161 -0.00107 -0.02054 -0.02164 0.09388 D26 0.98193 0.00301 0.00219 0.04755 0.04969 1.03162 D27 -1.06864 0.00120 0.00082 0.04604 0.04689 -1.02175 D28 3.06228 0.00035 0.00023 0.04477 0.04497 3.10726 D29 -2.13397 0.00306 0.00218 0.05008 0.05224 -2.08173 D30 2.09865 0.00125 0.00081 0.04857 0.04944 2.14809 D31 -0.05361 0.00040 0.00021 0.04730 0.04752 -0.00609 D32 0.03590 0.00044 0.00032 0.00749 0.00767 0.04358 D33 -3.10408 -0.00074 -0.00054 -0.00971 -0.01008 -3.11416 D34 -3.12712 0.00035 0.00028 0.00539 0.00551 -3.12162 D35 0.01608 -0.00083 -0.00058 -0.01180 -0.01225 0.00383 D36 3.10566 0.00069 0.00049 0.01110 0.01162 3.11728 D37 -0.03091 0.00021 0.00015 0.00312 0.00334 -0.02757 D38 -0.01474 0.00076 0.00052 0.01314 0.01372 -0.00102 D39 3.13187 0.00028 0.00018 0.00516 0.00544 3.13732 D40 -3.14030 0.00010 0.00008 0.00175 0.00174 -3.13855 D41 0.00388 0.00011 0.00008 0.00086 0.00090 0.00478 D42 0.00672 -0.00054 -0.00039 -0.00867 -0.00903 -0.00231 D43 -3.13980 -0.00010 -0.00008 -0.00093 -0.00085 -3.14065 D44 3.12322 0.00092 0.00066 0.01549 0.01604 3.13926 D45 -0.01381 0.00048 0.00035 0.00935 0.00960 -0.00420 D46 -0.00250 -0.00066 -0.00049 -0.00791 -0.00839 -0.01089 D47 3.14149 -0.00044 -0.00031 -0.00630 -0.00655 3.13495 D48 3.13685 -0.00051 -0.00037 -0.00840 -0.00884 3.12801 D49 -0.00657 0.00080 0.00055 0.01107 0.01171 0.00514 D50 0.01282 -0.00005 -0.00001 -0.00258 -0.00247 0.01035 D51 -3.13117 -0.00028 -0.00019 -0.00420 -0.00432 -3.13549 D52 1.05471 0.00111 0.00069 0.10894 0.10958 1.16429 D53 3.12463 0.00295 0.00215 0.11019 0.11237 -3.04619 D54 -1.01153 0.00021 0.00030 0.09137 0.09162 -0.91991 D55 -3.10283 -0.00144 -0.00078 0.09190 0.09102 -3.01181 D56 -1.03291 0.00040 0.00068 0.09315 0.09381 -0.93910 D57 1.11411 -0.00234 -0.00117 0.07432 0.07306 1.18717 D58 -1.07338 0.00102 0.00006 0.11122 0.11134 -0.96204 D59 0.99653 0.00286 0.00152 0.11247 0.11414 1.11067 D60 -3.13963 0.00012 -0.00033 0.09364 0.09338 -3.04624 D61 0.54257 0.00193 0.00148 -0.00264 -0.00110 0.54147 D62 2.66843 0.00075 0.00067 -0.00869 -0.00795 2.66049 D63 -1.50925 0.00189 0.00150 -0.00349 -0.00192 -1.51117 D64 2.64453 0.00079 0.00045 -0.00559 -0.00514 2.63939 D65 -1.51279 -0.00039 -0.00036 -0.01165 -0.01199 -1.52478 D66 0.59271 0.00075 0.00047 -0.00645 -0.00596 0.58675 D67 -1.47620 -0.00184 -0.00125 -0.02106 -0.02239 -1.49859 D68 0.64967 -0.00302 -0.00206 -0.02711 -0.02924 0.62043 D69 2.75517 -0.00188 -0.00123 -0.02191 -0.02321 2.73196 D70 -2.33474 0.00318 0.00202 0.03925 0.04132 -2.29342 D71 -0.20341 -0.00210 -0.00149 0.01123 0.00977 -0.19364 D72 1.85650 -0.00252 -0.00197 0.01227 0.01041 1.86691 D73 1.82655 0.00631 0.00435 0.04851 0.05290 1.87945 D74 -2.32531 0.00103 0.00084 0.02049 0.02135 -2.30395 D75 -0.26540 0.00060 0.00036 0.02153 0.02199 -0.24341 D76 -0.30681 0.00529 0.00366 0.05503 0.05862 -0.24819 D77 1.82453 0.00001 0.00015 0.02702 0.02707 1.85159 D78 -2.39876 -0.00041 -0.00033 0.02805 0.02771 -2.37105 D79 1.91894 0.00145 0.00103 -0.01775 -0.01660 1.90235 D80 -0.20210 -0.00017 -0.00009 -0.01751 -0.01751 -0.21961 D81 -2.29825 -0.00172 -0.00115 -0.02545 -0.02650 -2.32475 D82 -0.20163 0.00094 0.00064 -0.00431 -0.00370 -0.20533 D83 -2.32267 -0.00069 -0.00048 -0.00406 -0.00462 -2.32729 D84 1.86436 -0.00223 -0.00153 -0.01200 -0.01360 1.85076 D85 -2.30036 0.00407 0.00282 0.00545 0.00832 -2.29203 D86 1.86179 0.00245 0.00170 0.00570 0.00741 1.86919 D87 -0.23437 0.00090 0.00064 -0.00224 -0.00158 -0.23594 D88 0.02661 -0.00048 -0.00032 -0.00858 -0.00894 0.01766 D89 -3.11774 -0.00046 -0.00029 -0.00761 -0.00802 -3.12576 D90 -3.11969 -0.00002 0.00001 -0.00224 -0.00231 -3.12201 D91 0.01914 -0.00000 0.00003 -0.00128 -0.00139 0.01775 D92 -0.01283 0.00046 0.00032 0.00705 0.00734 -0.00549 D93 3.13093 0.00045 0.00031 0.00629 0.00663 3.13755 D94 3.13020 -0.00057 -0.00041 -0.00828 -0.00895 3.12125 D95 -0.00923 -0.00057 -0.00042 -0.00904 -0.00967 -0.01890 Item Value Threshold Converged? Maximum Force 0.099571 0.002500 NO RMS Force 0.015533 0.001667 NO Maximum Displacement 0.543797 0.010000 NO RMS Displacement 0.091517 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.531208 0.000000 3 O 1.526911 2.449666 0.000000 4 O 1.531939 2.430906 2.472113 0.000000 5 O 5.931574 4.579116 6.961591 6.509940 0.000000 6 O 4.339345 2.915609 4.978207 4.574963 3.498546 7 O 1.470398 2.519370 2.463575 2.495192 6.175298 8 N 9.587902 8.721908 9.866390 8.924103 9.127365 9 N 6.512526 5.188752 7.019105 6.461662 4.706697 10 N 8.277777 7.086864 8.533566 8.084744 6.872262 11 N 8.076854 7.318088 8.618333 7.232833 7.888659 12 N 6.249594 5.284395 7.006189 5.645120 5.552619 13 C 2.596584 1.384234 3.791007 3.051221 3.473497 14 C 5.747350 4.294883 6.384784 5.942999 3.339228 15 C 3.896340 2.411794 4.794793 4.399760 2.472410 16 C 5.156424 3.788676 6.231688 5.482500 1.428553 17 C 6.141035 4.729030 7.070914 6.271331 2.448368 18 C 8.430911 7.528859 8.829758 7.780037 7.897303 19 C 6.671626 5.538118 7.238233 6.301154 5.529292 20 C 7.785016 6.707834 8.177031 7.369723 6.779579 21 C 7.552945 6.237252 7.858725 7.563318 5.706904 22 C 7.044127 6.280132 7.755580 6.198309 6.827211 23 H 2.135904 3.299050 2.856327 0.935022 7.332465 24 H 2.152584 2.753516 0.937864 2.708641 7.229905 25 H 5.540258 4.317790 6.620605 6.236258 0.974197 26 H 10.151343 9.377628 10.447960 9.368255 9.891664 27 H 9.966978 9.038014 10.148049 9.421214 9.351719 28 H 2.902302 2.035329 4.225208 3.513270 3.290235 29 H 2.884064 2.043991 4.166633 2.747867 3.983230 30 H 6.190637 4.684752 6.685767 6.609190 3.355413 31 H 4.115707 2.626289 4.804143 4.940653 2.483651 32 H 5.129798 3.968384 6.387402 5.254524 2.056345 33 H 7.116910 5.670307 8.023423 7.329462 2.502203 34 H 6.381024 5.100130 7.393741 6.250005 3.254544 35 H 7.917171 6.540986 8.136414 8.113259 5.735578 36 H 7.042767 6.444836 7.862802 6.033824 7.151064 6 7 8 9 10 6 O 0.000000 7 O 5.376757 0.000000 8 N 6.483484 10.920011 0.000000 9 N 2.334881 7.644206 4.612657 0.000000 10 N 4.420268 9.547986 3.042616 2.252297 0.000000 11 N 5.379811 9.301372 2.316232 4.037793 3.691532 12 N 3.221112 7.363530 4.136284 2.457685 3.554232 13 C 2.425751 3.218736 8.415480 4.654020 6.757720 14 C 1.426367 6.713527 6.018417 1.438161 3.632715 15 C 1.428651 4.598132 7.807936 3.556190 5.748029 16 C 2.388610 5.644718 7.952749 3.698854 5.937167 17 C 2.347601 6.866603 6.721490 2.524455 4.648405 18 C 5.283444 9.719687 1.337716 3.528314 2.537753 19 C 2.999593 7.858876 3.645384 1.367101 2.273090 20 C 4.194072 9.053780 2.405981 2.207379 1.366041 21 C 3.450309 8.742073 4.275266 1.372439 1.323600 22 C 4.491655 8.181200 3.551895 3.590399 4.035892 23 H 5.498941 2.715055 9.528801 7.330469 8.888491 24 H 4.824589 3.328628 9.236321 6.667253 7.990499 25 H 3.910849 5.575662 9.859006 5.453495 7.661934 26 H 7.267508 11.475113 0.982286 5.486942 4.019971 27 H 6.700150 11.324072 0.982283 4.712363 2.774721 28 H 3.353853 2.989105 9.399024 5.533264 7.706825 29 H 2.625026 3.602290 7.874220 4.546157 6.571402 30 H 2.067769 7.101779 6.621360 2.068006 3.898754 31 H 2.063444 4.700915 8.499456 4.082981 6.179336 32 H 3.052278 5.489060 8.204611 4.329490 6.530266 33 H 3.281266 7.767222 7.137748 3.043043 4.912433 34 H 2.823444 7.139358 6.210351 2.644964 4.592355 35 H 3.819357 9.057076 5.144507 2.143956 2.102023 36 H 5.037130 8.085712 4.377385 4.486160 5.094328 11 12 13 14 15 11 N 0.000000 12 N 2.391435 0.000000 13 C 6.858587 4.618004 0.000000 14 C 5.169740 3.112452 3.616955 0.000000 15 C 6.517520 4.199571 1.529173 2.294049 0.000000 16 C 6.574383 4.202674 2.567952 2.417072 1.552842 17 C 5.557326 3.340278 3.655220 1.540493 2.434188 18 C 1.345564 2.799172 7.141306 4.869529 6.561973 19 C 2.693126 1.342179 4.989857 2.516496 4.224112 20 C 2.367451 2.420405 6.299571 3.616080 5.508791 21 C 4.429893 3.508511 5.861587 2.510422 4.693006 22 C 1.351004 1.339786 5.699856 4.427823 5.467477 23 H 7.783290 6.347754 3.904978 6.854229 5.303007 24 H 8.124150 6.686558 4.081654 6.201825 4.914002 25 H 8.514228 6.136013 3.265779 4.053947 2.634639 26 H 2.506489 4.683339 9.066633 6.863313 8.560605 27 H 3.208076 4.726931 8.789075 6.148776 8.066298 28 H 7.768182 5.479932 1.097799 4.371244 2.142677 29 H 6.122252 3.949792 1.096898 3.745738 2.144908 30 H 6.066340 4.156093 4.147447 1.099246 2.679977 31 H 7.407090 5.148194 2.159495 2.748378 1.099618 32 H 6.571655 4.217291 2.599012 3.238320 2.208756 33 H 6.185713 4.153744 4.596843 2.203731 3.285597 34 H 4.817047 2.643967 3.969413 2.175205 3.065952 35 H 5.480489 4.492612 6.224411 2.821801 4.928658 36 H 2.062353 2.055682 5.823788 5.130526 5.827027 16 17 18 19 20 16 C 0.000000 17 C 1.535905 0.000000 18 C 6.678848 5.501650 0.000000 19 C 4.320687 3.191701 2.399463 0.000000 20 C 5.650012 4.417252 1.409995 1.399741 0.000000 21 C 4.888236 3.656895 3.520640 2.186655 2.125519 22 C 5.468026 4.618624 2.333925 2.262171 2.690730 23 H 6.324440 7.135531 8.417572 7.084331 8.115002 24 H 6.399329 7.051010 8.270816 6.837159 7.657356 25 H 1.942442 3.272262 8.601301 6.223464 7.519045 26 H 8.677136 7.475967 2.014367 4.412949 3.288849 27 H 8.256717 6.979000 2.020306 3.986995 2.610166 28 H 2.738185 4.112366 8.103257 5.911367 7.258997 29 H 2.819877 3.664764 6.575973 4.581004 5.906998 30 H 2.866443 2.169651 5.590219 3.373423 4.236353 31 H 2.178491 3.063783 7.313996 4.975089 6.156505 32 H 1.097858 2.166092 6.889196 4.655678 6.035105 33 H 2.196558 1.093231 6.007540 3.837411 4.878903 34 H 2.167568 1.092467 4.950773 2.819447 4.075993 35 H 5.146982 3.998492 4.517999 3.202812 3.149318 36 H 5.772715 5.118732 3.274643 3.223321 3.750044 21 22 23 24 25 21 C 0.000000 22 C 4.382390 0.000000 23 H 8.429193 6.769364 0.000000 24 H 7.407367 7.374098 3.137323 0.000000 25 H 6.497259 7.387032 7.008236 7.006157 0.000000 26 H 5.236863 3.850847 9.904907 9.812651 10.604968 27 H 4.090954 4.347837 10.066363 9.484743 10.113568 28 H 6.754171 6.550545 4.232868 4.710754 2.801573 29 H 5.840002 4.896886 3.550063 4.363311 3.895591 30 H 2.603650 5.442738 7.539829 6.510746 4.085206 31 H 5.010242 6.438436 5.837527 4.967702 2.525761 32 H 5.616723 5.349108 6.009989 6.623578 2.278766 33 H 3.886155 5.365235 8.195728 8.017336 3.457028 34 H 3.862101 3.806451 7.054720 7.344343 3.992032 35 H 1.058692 5.428729 9.007307 7.705567 6.530885 36 H 5.388583 1.059530 6.495438 7.548720 7.622782 26 27 28 29 30 26 H 0.000000 27 H 1.700803 0.000000 28 H 10.038109 9.789440 0.000000 29 H 8.442601 8.351690 1.780932 0.000000 30 H 7.525056 6.603122 4.808829 4.512624 0.000000 31 H 9.307359 8.654662 2.521144 3.054155 2.687858 32 H 8.838200 8.624124 2.573015 2.535711 3.871283 33 H 7.913309 7.313717 4.924614 4.695327 2.406697 34 H 6.872234 6.596549 4.457809 3.665974 3.048194 35 H 6.121228 4.817128 7.058210 6.374394 2.472634 36 H 4.497306 5.246000 6.584874 4.888904 6.196166 31 32 33 34 35 31 H 0.000000 32 H 3.004514 0.000000 33 H 3.671994 2.842034 0.000000 34 H 3.906922 2.288939 1.771544 0.000000 35 H 5.020313 6.012108 4.040023 4.435666 0.000000 36 H 6.865249 5.454708 5.907578 4.214879 6.422151 36 36 H 0.000000 Framework group C1[X(C10H14N5O6P)] Deg. of freedom 102 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -4.042952 -1.311459 0.223436 2 8 0 -3.012025 -0.207678 0.475341 3 8 0 -4.262889 -2.011729 1.562356 4 8 0 -3.344800 -2.301123 -0.714639 5 8 0 -1.366725 3.900998 -0.699422 6 8 0 -0.294558 0.839914 0.612083 7 8 0 -5.320032 -0.827969 -0.321884 8 7 0 5.519329 -2.009919 0.276338 9 7 0 2.033375 0.976675 0.729089 10 7 0 3.968262 0.239293 1.615273 11 7 0 3.854288 -1.978619 -1.333504 12 7 0 1.979019 -0.497774 -1.236429 13 6 0 -2.442786 0.605039 -0.489833 14 6 0 0.817399 1.733135 0.596885 15 6 0 -1.419207 1.567008 0.114545 16 6 0 -0.862163 2.582764 -0.919505 17 6 0 0.658928 2.525859 -0.714448 18 6 0 4.375752 -1.496454 -0.190641 19 6 0 2.493084 -0.011872 -0.095780 20 6 0 3.691123 -0.458357 0.473982 21 6 0 2.957721 1.085299 1.737738 22 6 0 2.698434 -1.469711 -1.813323 23 1 0 -3.860156 -2.983237 -1.093314 24 1 0 -3.547436 -2.449129 1.982353 25 1 0 -2.330731 3.851038 -0.830789 26 1 0 6.004396 -2.680216 -0.253093 27 1 0 5.872569 -1.723740 1.147087 28 1 0 -3.224879 1.200128 -0.979080 29 1 0 -1.939484 -0.001853 -1.252429 30 1 0 0.741114 2.420771 1.451098 31 1 0 -1.881529 2.115214 0.948145 32 1 0 -1.105028 2.289039 -1.949084 33 1 0 1.106221 3.521777 -0.657616 34 1 0 1.126867 1.986475 -1.541237 35 1 0 2.870534 1.779726 2.532093 36 1 0 2.330418 -1.877265 -2.719451 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3981764 0.1334765 0.1131762 362 basis functions, 696 primitive gaussians, 362 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2044.0181456001 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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) 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) 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) = -1455.99010749 A.U. after 12 cycles Convg = 0.9861D-08 -V/T = 2.0071 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.071377357 RMS 0.010489061 Step number 3 out of a maximum of 208 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 --- 0.00235 0.00292 0.00923 0.01199 0.01352 Eigenvalues --- 0.01816 0.02109 0.02179 0.02221 0.02222 Eigenvalues --- 0.02258 0.02299 0.02367 0.02391 0.02400 Eigenvalues --- 0.02466 0.02884 0.02895 0.02920 0.03489 Eigenvalues --- 0.04302 0.04669 0.04821 0.05073 0.05267 Eigenvalues --- 0.05270 0.05306 0.05467 0.05521 0.05876 Eigenvalues --- 0.06015 0.06172 0.06781 0.07691 0.08271 Eigenvalues --- 0.08782 0.11708 0.12478 0.13992 0.14366 Eigenvalues --- 0.14753 0.14999 0.15308 0.15788 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16007 0.16172 Eigenvalues --- 0.16667 0.19011 0.20496 0.21932 0.22083 Eigenvalues --- 0.22312 0.23606 0.23790 0.24585 0.24988 Eigenvalues --- 0.24997 0.24999 0.25001 0.25810 0.26077 Eigenvalues --- 0.27410 0.27958 0.28009 0.33889 0.34064 Eigenvalues --- 0.34197 0.34216 0.34269 0.34433 0.34519 Eigenvalues --- 0.38255 0.38591 0.39847 0.40081 0.41603 Eigenvalues --- 0.43442 0.44013 0.44243 0.49061 0.50086 Eigenvalues --- 0.50934 0.51039 0.51430 0.52964 0.53266 Eigenvalues --- 0.54416 0.55853 0.56655 0.61090 0.62515 Eigenvalues --- 0.64702 0.71838 0.77194 0.82231 0.94147 Eigenvalues --- 0.99768 1.016531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.748 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.81221 -1.81221 Cosine: 0.748 > 0.500 Length: 1.334 GDIIS step was calculated using 2 of the last 3 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.848 Iteration 1 RMS(Cart)= 0.11019193 RMS(Int)= 0.00385358 Iteration 2 RMS(Cart)= 0.00704203 RMS(Int)= 0.00106881 Iteration 3 RMS(Cart)= 0.00003625 RMS(Int)= 0.00106861 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00106861 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89356 0.05607 0.06606 0.02493 0.09100 2.98456 R2 2.88544 0.06713 0.07515 0.02265 0.09780 2.98325 R3 2.89494 0.07138 0.07941 0.02942 0.10883 3.00377 R4 2.77865 0.01321 0.01815 -0.00966 0.00849 2.78714 R5 2.61582 0.02872 0.04575 0.02464 0.07039 2.68621 R6 1.77231 0.03452 0.03878 0.00919 0.04797 1.82027 R7 1.76694 0.03524 0.03826 0.01488 0.05314 1.82008 R8 2.69957 -0.00065 0.00164 -0.01122 -0.00959 2.68999 R9 1.84097 -0.00350 -0.00812 0.00130 -0.00682 1.83415 R10 2.69544 -0.00206 -0.00936 0.00334 -0.00602 2.68942 R11 2.69976 -0.00161 -0.00413 -0.00094 -0.00524 2.69451 R12 2.52792 0.01594 0.02523 0.00156 0.02679 2.55471 R13 1.85625 0.02567 0.03441 0.00703 0.04144 1.89769 R14 1.85625 0.02544 0.03429 0.00653 0.04083 1.89707 R15 2.71773 0.00200 0.00282 0.00663 0.00945 2.72718 R16 2.58345 0.01257 0.02525 0.00828 0.03358 2.61702 R17 2.59353 0.01117 0.02023 0.00072 0.02097 2.61450 R18 2.58144 0.01462 0.02626 0.00378 0.03000 2.61144 R19 2.50124 -0.01150 -0.02670 -0.00170 -0.02843 2.47281 R20 2.54275 -0.00493 -0.01328 0.01137 -0.00201 2.54074 R21 2.55303 -0.00551 -0.01359 -0.00136 -0.01482 2.53820 R22 2.53635 -0.00556 -0.01406 0.01279 -0.00118 2.53517 R23 2.53183 -0.00705 -0.01763 0.01006 -0.00735 2.52448 R24 2.88972 -0.00691 -0.02676 -0.00124 -0.02800 2.86171 R25 2.07454 0.00104 0.00223 -0.00040 0.00184 2.07638 R26 2.07284 0.00027 0.00037 -0.00261 -0.00223 2.07061 R27 2.91111 -0.00083 -0.00197 -0.00189 -0.00374 2.90737 R28 2.07727 0.00051 0.00184 0.00019 0.00203 2.07931 R29 2.93445 0.00120 0.00349 0.00751 0.01092 2.94537 R30 2.07798 0.00110 0.00405 -0.00143 0.00262 2.08060 R31 2.90244 -0.00194 -0.00478 0.00261 -0.00205 2.90039 R32 2.07465 0.00115 0.00389 -0.00130 0.00259 2.07724 R33 2.06591 0.00003 0.00059 -0.00177 -0.00118 2.06473 R34 2.06446 -0.00047 -0.00104 -0.00069 -0.00173 2.06274 R35 2.66450 0.00176 0.00348 0.00012 0.00337 2.66787 R36 2.64513 0.00012 0.00350 -0.00643 -0.00303 2.64209 R37 2.00064 0.01763 0.03582 0.00350 0.03932 2.03996 R38 2.00222 0.01966 0.04003 0.00596 0.04599 2.04822 A1 1.85805 -0.01279 -0.08085 0.00848 -0.07716 1.78089 A2 1.83340 -0.01283 -0.08084 0.01010 -0.07574 1.75766 A3 1.99187 0.00951 0.06667 0.00051 0.06903 2.06090 A4 1.88212 -0.00026 -0.02993 0.01074 -0.02683 1.85529 A5 1.92933 0.00591 0.04500 -0.00634 0.03932 1.96866 A6 1.96182 0.00828 0.06959 -0.02078 0.04931 2.01114 A7 2.19616 -0.00529 -0.03270 -0.02486 -0.05756 2.13860 A8 2.09058 -0.00286 -0.03779 -0.04670 -0.08448 2.00610 A9 2.05793 -0.00737 -0.07101 -0.01901 -0.09002 1.96790 A10 1.85605 0.00479 0.02796 0.00207 0.03003 1.88609 A11 1.86635 -0.00232 -0.00872 0.02085 0.01146 1.87781 A12 2.08969 -0.00103 -0.00682 -0.00099 -0.00781 2.08189 A13 2.10023 0.00019 0.00145 -0.00074 0.00071 2.10094 A14 2.09325 0.00084 0.00538 0.00171 0.00710 2.10035 A15 2.22584 -0.00015 0.00066 0.00365 0.00430 2.23014 A16 2.20854 -0.00097 -0.00270 0.00072 -0.00200 2.20654 A17 1.84854 0.00111 0.00198 -0.00440 -0.00241 1.84613 A18 1.82228 -0.00233 -0.01391 0.00589 -0.00818 1.81410 A19 2.09236 -0.00716 -0.03347 0.00712 -0.02640 2.06596 A20 2.00744 -0.01676 -0.06834 0.01190 -0.05599 1.95145 A21 1.94876 -0.00677 -0.03985 0.00057 -0.03930 1.90946 A22 1.91351 0.00111 -0.01102 0.01187 0.00114 1.91465 A23 1.92688 0.00205 0.00409 -0.01101 -0.00685 1.92003 A24 1.88810 0.00257 0.01518 0.01230 0.02701 1.91510 A25 1.89199 0.00201 0.02556 -0.01542 0.00957 1.90156 A26 1.89333 -0.00082 0.00834 0.00195 0.00963 1.90296 A27 1.90580 -0.00077 -0.00823 0.00289 -0.00520 1.90060 A28 1.82464 0.00177 0.01170 -0.00117 0.01002 1.83466 A29 1.90642 0.00009 0.01330 0.00133 0.01390 1.92032 A30 2.02183 -0.00125 -0.00728 -0.00666 -0.01375 2.00808 A31 1.89260 -0.00194 -0.03123 0.00241 -0.02864 1.86396 A32 1.90970 0.00228 0.02521 0.00144 0.02615 1.93584 A33 1.92241 -0.00233 -0.02117 0.00678 -0.01420 1.90821 A34 1.85712 0.00167 0.01808 -0.00912 0.00864 1.86575 A35 1.89726 0.00077 0.02649 -0.01312 0.01360 1.91086 A36 1.96972 0.00050 -0.00624 0.01673 0.01071 1.98043 A37 1.90902 0.00133 0.01273 -0.00921 0.00341 1.91243 A38 1.90660 -0.00194 -0.02875 0.00703 -0.02175 1.88485 A39 1.95446 0.00241 0.00616 -0.00407 0.00128 1.95575 A40 1.94272 -0.00288 -0.03698 -0.00029 -0.03713 1.90559 A41 1.88939 0.00187 0.04221 -0.01486 0.02768 1.91707 A42 1.81535 -0.00149 -0.01161 0.00861 -0.00359 1.81177 A43 1.94994 -0.00138 -0.01600 0.00553 -0.01044 1.93951 A44 1.91174 0.00127 0.01338 0.00642 0.02009 1.93183 A45 1.80759 -0.00017 0.00355 0.00107 0.00458 1.81218 A46 1.96324 0.00137 0.00497 -0.00086 0.00421 1.96745 A47 1.92420 -0.00202 -0.01730 -0.00440 -0.02173 1.90247 A48 1.95885 -0.00112 -0.01278 -0.00533 -0.01811 1.94074 A49 1.91926 0.00085 0.00634 0.00385 0.01027 1.92953 A50 1.89007 0.00099 0.01410 0.00540 0.01957 1.90964 A51 2.08318 -0.00068 -0.00275 -0.00247 -0.00504 2.07814 A52 2.13310 0.00006 -0.00395 -0.00034 -0.00411 2.12899 A53 2.06690 0.00062 0.00671 0.00283 0.00915 2.07606 A54 2.27282 -0.00381 -0.02080 -0.00226 -0.02310 2.24972 A55 1.84716 -0.00760 -0.02288 0.00596 -0.01696 1.83020 A56 2.16309 0.01141 0.04350 -0.00334 0.04003 2.20312 A57 2.30677 -0.00006 -0.00159 0.00730 0.00595 2.31273 A58 1.92924 0.00584 0.02112 -0.00607 0.01516 1.94440 A59 2.04717 -0.00578 -0.01953 -0.00123 -0.02112 2.02606 A60 1.97754 0.00298 0.01390 -0.00140 0.01237 1.98991 A61 2.15062 -0.00542 -0.03280 -0.00875 -0.04159 2.10903 A62 2.15502 0.00244 0.01891 0.01024 0.02911 2.18413 A63 2.18921 0.01767 0.07112 -0.01694 0.05442 2.24363 A64 2.04430 -0.00919 -0.03960 0.00709 -0.03268 2.01163 A65 2.04967 -0.00848 -0.03153 0.00992 -0.02178 2.02789 D1 3.04715 -0.00470 -0.05101 0.01685 -0.02815 3.01899 D2 1.05372 0.00677 0.06480 -0.00339 0.05565 1.10937 D3 -1.10284 -0.00037 -0.00781 0.01523 0.00719 -1.09565 D4 -1.08068 0.00994 0.07980 0.00602 0.08251 -0.99817 D5 0.87928 -0.01084 -0.07250 0.02640 -0.04336 0.83593 D6 3.03024 0.00299 0.02149 0.00372 0.02577 3.05601 D7 -2.97863 -0.00796 -0.05870 0.03295 -0.02236 -3.00099 D8 1.32803 0.01265 0.09193 0.01398 0.10330 1.43133 D9 -0.80300 0.00012 0.01282 0.02781 0.03985 -0.76315 D10 -3.10955 -0.00025 -0.01802 0.00722 -0.01078 -3.12033 D11 1.08145 0.00012 -0.00350 -0.01641 -0.02022 1.06123 D12 -1.00346 -0.00084 -0.00942 -0.01945 -0.02857 -1.03203 D13 -1.09945 -0.00151 -0.03583 -0.01537 -0.05142 -1.15086 D14 -3.12332 0.00067 -0.00113 -0.02337 -0.02472 3.13514 D15 1.05784 -0.00034 -0.02292 -0.02152 -0.04401 1.01383 D16 -2.86671 0.00034 0.02553 0.03030 0.05582 -2.81088 D17 -0.69287 -0.00052 0.01933 0.02324 0.04250 -0.65036 D18 1.34946 0.00309 0.06035 0.02492 0.08543 1.43489 D19 2.69812 0.00089 -0.03028 -0.01413 -0.04444 2.65368 D20 0.55771 0.00060 -0.02174 -0.03273 -0.05445 0.50326 D21 -1.49372 0.00159 -0.01091 -0.02941 -0.04054 -1.53426 D22 0.08584 -0.00143 -0.04118 -0.01690 -0.05800 0.02784 D23 -3.05382 -0.00127 -0.03087 -0.02857 -0.05952 -3.11333 D24 -3.04965 -0.00147 -0.04355 -0.01474 -0.05822 -3.10787 D25 0.09388 -0.00131 -0.03325 -0.02641 -0.05973 0.03414 D26 1.03162 0.00198 0.07636 0.04778 0.12403 1.15564 D27 -1.02175 0.00108 0.07205 0.05148 0.12373 -0.89802 D28 3.10726 0.00052 0.06911 0.05243 0.12146 -3.05447 D29 -2.08173 0.00204 0.08027 0.04920 0.12936 -1.95237 D30 2.14809 0.00114 0.07597 0.05291 0.12907 2.27715 D31 -0.00609 0.00058 0.07302 0.05386 0.12679 0.12070 D32 0.04358 0.00019 0.01179 -0.00444 0.00706 0.05064 D33 -3.11416 -0.00018 -0.01550 0.02086 0.00551 -3.10865 D34 -3.12162 0.00012 0.00846 -0.00559 0.00258 -3.11903 D35 0.00383 -0.00025 -0.01882 0.01972 0.00103 0.00486 D36 3.11728 0.00017 0.01785 -0.02979 -0.01191 3.10537 D37 -0.02757 0.00018 0.00514 0.00185 0.00680 -0.02077 D38 -0.00102 0.00022 0.02108 -0.02871 -0.00762 -0.00865 D39 3.13732 0.00023 0.00837 0.00293 0.01109 -3.13478 D40 -3.13855 -0.00009 0.00268 -0.01230 -0.00975 3.13489 D41 0.00478 -0.00006 0.00138 -0.01086 -0.00961 -0.00483 D42 -0.00231 -0.00008 -0.01388 0.02446 0.01060 0.00829 D43 -3.14065 -0.00007 -0.00130 -0.00722 -0.00889 3.13365 D44 3.13926 0.00035 0.02464 -0.01843 0.00614 -3.13779 D45 -0.00420 0.00020 0.01476 -0.00721 0.00760 0.00340 D46 -0.01089 -0.00024 -0.01289 0.01812 0.00549 -0.00540 D47 3.13495 -0.00024 -0.01006 0.00068 -0.00915 3.12580 D48 3.12801 -0.00017 -0.01358 0.02012 0.00619 3.13420 D49 0.00514 0.00044 0.01799 -0.00929 0.00868 0.01382 D50 0.01035 -0.00008 -0.00380 -0.00956 -0.01322 -0.00287 D51 -3.13549 -0.00008 -0.00664 0.00792 0.00151 -3.13398 D52 1.16429 0.00023 0.16838 -0.20875 -0.04020 1.12409 D53 -3.04619 0.00107 0.17268 -0.20479 -0.03211 -3.07829 D54 -0.91991 -0.00012 0.14078 -0.19107 -0.05027 -0.97019 D55 -3.01181 -0.00089 0.13987 -0.18559 -0.04593 -3.05774 D56 -0.93910 -0.00004 0.14416 -0.18163 -0.03784 -0.97694 D57 1.18717 -0.00124 0.11227 -0.16791 -0.05601 1.13117 D58 -0.96204 0.00064 0.17109 -0.18494 -0.01349 -0.97553 D59 1.11067 0.00148 0.17539 -0.18098 -0.00540 1.10527 D60 -3.04624 0.00029 0.14350 -0.16727 -0.02357 -3.06981 D61 0.54147 0.00085 -0.00169 -0.01180 -0.01326 0.52821 D62 2.66049 0.00012 -0.01221 -0.01802 -0.02999 2.63050 D63 -1.51117 0.00089 -0.00296 -0.01481 -0.01754 -1.52871 D64 2.63939 0.00041 -0.00789 -0.01289 -0.02070 2.61869 D65 -1.52478 -0.00032 -0.01842 -0.01911 -0.03743 -1.56221 D66 0.58675 0.00045 -0.00916 -0.01589 -0.02498 0.56177 D67 -1.49859 -0.00126 -0.03440 -0.01340 -0.04808 -1.54666 D68 0.62043 -0.00199 -0.04493 -0.01962 -0.06481 0.55562 D69 2.73196 -0.00122 -0.03567 -0.01641 -0.05235 2.67961 D70 -2.29342 0.00217 0.06350 0.02535 0.08905 -2.20437 D71 -0.19364 -0.00093 0.01502 0.02815 0.04328 -0.15035 D72 1.86691 -0.00099 0.01600 0.04353 0.05979 1.92671 D73 1.87945 0.00364 0.08129 0.01308 0.09442 1.97387 D74 -2.30395 0.00053 0.03281 0.01588 0.04865 -2.25530 D75 -0.24341 0.00048 0.03380 0.03126 0.06517 -0.17824 D76 -0.24819 0.00299 0.09008 0.00856 0.09849 -0.14971 D77 1.85159 -0.00011 0.04159 0.01136 0.05272 1.90431 D78 -2.37105 -0.00016 0.04258 0.02673 0.06923 -2.30182 D79 1.90235 0.00095 -0.02551 -0.01081 -0.03597 1.86637 D80 -0.21961 0.00000 -0.02691 -0.00760 -0.03425 -0.25386 D81 -2.32475 -0.00109 -0.04072 -0.01355 -0.05399 -2.37874 D82 -0.20533 0.00048 -0.00569 -0.01099 -0.01682 -0.22215 D83 -2.32729 -0.00047 -0.00710 -0.00778 -0.01509 -2.34238 D84 1.85076 -0.00157 -0.02091 -0.01373 -0.03484 1.81592 D85 -2.29203 0.00228 0.01279 -0.02531 -0.01243 -2.30447 D86 1.86919 0.00134 0.01138 -0.02210 -0.01071 1.85849 D87 -0.23594 0.00024 -0.00242 -0.02805 -0.03045 -0.26639 D88 0.01766 -0.00028 -0.01374 0.00362 -0.01023 0.00743 D89 -3.12576 -0.00030 -0.01233 0.00209 -0.01034 -3.13610 D90 -3.12201 -0.00013 -0.00355 -0.00794 -0.01174 -3.13374 D91 0.01775 -0.00015 -0.00214 -0.00947 -0.01184 0.00591 D92 -0.00549 0.00021 0.01128 -0.00593 0.00533 -0.00016 D93 3.13755 0.00024 0.01018 -0.00473 0.00541 -3.14022 D94 3.12125 -0.00029 -0.01376 0.01736 0.00311 3.12436 D95 -0.01890 -0.00027 -0.01486 0.01856 0.00320 -0.01570 Item Value Threshold Converged? Maximum Force 0.071377 0.002500 NO RMS Force 0.010489 0.001667 NO Maximum Displacement 0.518740 0.010000 NO RMS Displacement 0.113044 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.579362 0.000000 3 O 1.578666 2.454896 0.000000 4 O 1.589529 2.440032 2.535228 0.000000 5 O 6.023510 4.630878 7.029041 6.530450 0.000000 6 O 4.315876 2.845039 4.894732 4.449856 3.467195 7 O 1.474893 2.619672 2.543959 2.588529 6.370872 8 N 9.481160 8.627590 9.686878 8.619427 9.074310 9 N 6.439411 5.090773 6.873621 6.227469 4.659744 10 N 8.115986 6.920081 8.261353 7.741450 6.844201 11 N 8.069599 7.311378 8.585864 7.049201 7.802986 12 N 6.297787 5.317036 7.042319 5.540590 5.437651 13 C 2.632429 1.421482 3.825967 3.028830 3.518191 14 C 5.724781 4.234635 6.301747 5.790305 3.290558 15 C 3.912906 2.396710 4.788002 4.338085 2.474241 16 C 5.193340 3.803404 6.249313 5.435036 1.423480 17 C 6.135079 4.697671 7.025398 6.144157 2.411989 18 C 8.349107 7.450986 8.691221 7.506829 7.823700 19 C 6.638822 5.494111 7.155917 6.090890 5.469391 20 C 7.683191 6.602105 8.000825 7.080423 6.722403 21 C 7.410116 6.077527 7.607475 7.251690 5.696659 22 C 7.099988 6.322023 7.801756 6.103518 6.717104 23 H 2.153705 3.318691 2.914643 0.963145 7.379813 24 H 2.168525 2.653750 0.963247 2.685747 7.155173 25 H 5.719925 4.456766 6.788147 6.370495 0.970591 26 H 10.048522 9.296304 10.279673 9.066401 9.849411 27 H 9.852247 8.932903 9.943083 9.108364 9.312633 28 H 2.911268 2.069054 4.261999 3.507146 3.407985 29 H 2.902809 2.070534 4.180888 2.686998 4.029915 30 H 6.227058 4.676774 6.651545 6.513848 3.344708 31 H 4.144728 2.617242 4.820185 4.910649 2.454750 32 H 5.160370 3.992146 6.414439 5.220270 2.072851 33 H 7.118365 5.642850 7.985097 7.210224 2.437690 34 H 6.342951 5.048808 7.315508 6.079537 3.245098 35 H 7.713406 6.314507 7.804570 7.761203 5.714051 36 H 7.175778 6.560834 8.011693 6.041457 7.043629 6 7 8 9 10 6 O 0.000000 7 O 5.404190 0.000000 8 N 6.518838 10.830218 0.000000 9 N 2.332055 7.627762 4.622469 0.000000 10 N 4.388368 9.443287 3.064280 2.258319 0.000000 11 N 5.461668 9.289140 2.324109 4.040193 3.714417 12 N 3.327341 7.413208 4.169241 2.459871 3.588278 13 C 2.399173 3.306449 8.350619 4.594752 6.664558 14 C 1.423179 6.754991 6.034745 1.443163 3.638777 15 C 1.425876 4.673407 7.811680 3.551267 5.728320 16 C 2.398859 5.753545 7.935872 3.693158 5.945367 17 C 2.352574 6.932257 6.697620 2.516003 4.671305 18 C 5.322292 9.653669 1.351892 3.525670 2.557221 19 C 3.065641 7.857705 3.645996 1.384870 2.296696 20 C 4.210615 8.987979 2.417129 2.205888 1.381916 21 C 3.405500 8.668900 4.277758 1.383535 1.308556 22 C 4.585080 8.227845 3.543037 3.564254 4.027194 23 H 5.405153 2.750988 9.221007 7.122099 8.559604 24 H 4.606804 3.393041 8.939976 6.373944 7.569030 25 H 3.927093 5.858000 9.846105 5.440352 7.658092 26 H 7.320861 11.379417 1.004216 5.513606 4.065243 27 H 6.727956 11.235575 1.003888 4.727645 2.788611 28 H 3.348164 3.062606 9.345241 5.509080 7.652499 29 H 2.608953 3.663523 7.769535 4.460972 6.447710 30 H 2.075732 7.216207 6.610051 2.052123 3.869622 31 H 2.071856 4.783447 8.555955 4.124008 6.210011 32 H 3.082386 5.578201 8.192056 4.335581 6.551656 33 H 3.279622 7.847654 7.123891 3.052248 4.974677 34 H 2.822115 7.168787 6.141058 2.601171 4.585402 35 H 3.708398 8.933861 5.186005 2.147258 2.122213 36 H 5.172228 8.189045 4.377515 4.484890 5.110298 11 12 13 14 15 11 N 0.000000 12 N 2.413538 0.000000 13 C 6.831141 4.608038 0.000000 14 C 5.180412 3.113373 3.586642 0.000000 15 C 6.533896 4.215258 1.514354 2.298936 0.000000 16 C 6.526633 4.125240 2.569563 2.419013 1.558622 17 C 5.482934 3.218986 3.627681 1.538512 2.434494 18 C 1.344500 2.817972 7.077407 4.873619 6.558685 19 C 2.678498 1.341556 4.953511 2.539537 4.242068 20 C 2.374515 2.443705 6.228252 3.621141 5.501714 21 C 4.432671 3.524225 5.779108 2.523498 4.680056 22 C 1.343160 1.335899 5.697201 4.415794 5.483695 23 H 7.602962 6.260605 3.895812 6.730749 5.263640 24 H 7.988368 6.609209 4.005046 5.973325 4.784092 25 H 8.481273 6.078881 3.385622 4.039767 2.680706 26 H 2.514345 4.722632 9.008998 6.895507 8.574945 27 H 3.237185 4.775152 8.728739 6.169886 8.075996 28 H 7.731118 5.456250 1.098772 4.378496 2.150318 29 H 6.061455 3.915944 1.095718 3.703869 2.138137 30 H 6.056623 4.146188 4.178202 1.100321 2.740860 31 H 7.464860 5.194942 2.150039 2.785247 1.101004 32 H 6.523309 4.138024 2.592370 3.254974 2.207394 33 H 6.092744 4.007708 4.572104 2.204460 3.282882 34 H 4.685277 2.439735 3.921791 2.156898 3.054598 35 H 5.508090 4.510667 6.099601 2.803724 4.871276 36 H 2.054558 2.058510 5.865067 5.140657 5.871240 16 17 18 19 20 16 C 0.000000 17 C 1.534820 0.000000 18 C 6.642305 5.451445 0.000000 19 C 4.298435 3.146571 2.384050 0.000000 20 C 5.630461 4.391301 1.411778 1.398136 0.000000 21 C 4.912960 3.701381 3.516791 2.207677 2.119737 22 C 5.396971 4.503277 2.308241 2.217222 2.666628 23 H 6.299361 7.034401 8.148903 6.892772 7.838948 24 H 6.281409 6.857303 8.013428 6.620613 7.345241 25 H 1.955811 3.255048 8.571656 6.208759 7.499918 26 H 8.668095 7.462223 2.040621 4.424511 3.318209 27 H 8.256153 6.973912 2.051317 4.002485 2.628480 28 H 2.781882 4.131697 8.047039 5.889592 7.209442 29 H 2.827125 3.628646 6.474134 4.509271 5.800258 30 H 2.912955 2.187784 5.570059 3.378542 4.214635 31 H 2.168351 3.077374 7.359931 5.038201 6.199097 32 H 1.099229 2.180803 6.856630 4.637719 6.024336 33 H 2.182229 1.092606 5.959213 3.791516 4.866755 34 H 2.173373 1.091553 4.850672 2.713745 4.006489 35 H 5.159140 4.050916 4.546826 3.233810 3.172742 36 H 5.703581 5.002567 3.264206 3.204449 3.749984 21 22 23 24 25 21 C 0.000000 22 C 4.357531 0.000000 23 H 8.138595 6.687220 0.000000 24 H 7.000338 7.316733 3.154403 0.000000 25 H 6.506490 7.337960 7.166663 7.042268 0.000000 26 H 5.261303 3.849851 9.592218 9.536229 10.602837 27 H 4.090133 4.355052 9.751877 9.157538 10.111623 28 H 6.718929 6.530542 4.227711 4.651159 2.992310 29 H 5.729755 4.873370 3.507665 4.260831 4.020302 30 H 2.586647 5.413616 7.472807 6.327768 4.105534 31 H 5.048328 6.484519 5.825168 4.879735 2.514515 32 H 5.652359 5.280640 5.993216 6.523303 2.304663 33 H 3.977189 5.216767 8.102230 7.828426 3.394252 34 H 3.874831 3.626319 6.908429 7.114949 4.001963 35 H 1.079499 5.418092 8.677726 7.217640 6.513581 36 H 5.390506 1.083869 6.512368 7.609212 7.580181 26 27 28 29 30 26 H 0.000000 27 H 1.742049 0.000000 28 H 9.985820 9.747150 0.000000 29 H 8.343989 8.252140 1.786921 0.000000 30 H 7.532259 6.591934 4.884707 4.521107 0.000000 31 H 9.373770 8.719337 2.512684 3.050923 2.795546 32 H 8.830119 8.630673 2.590921 2.552482 3.922475 33 H 7.908471 7.324760 4.950480 4.661501 2.418810 34 H 6.812224 6.549653 4.458275 3.606140 3.041376 35 H 6.185707 4.855280 6.989095 6.233452 2.414840 36 H 4.493300 5.267392 6.590690 4.916976 6.193895 31 32 33 34 35 31 H 0.000000 32 H 2.974591 0.000000 33 H 3.681839 2.839651 0.000000 34 H 3.908552 2.322376 1.782732 0.000000 35 H 5.005685 6.038859 4.161880 4.469756 0.000000 36 H 6.932981 5.377034 5.743346 4.031058 6.435608 36 36 H 0.000000 Framework group C1[X(C10H14N5O6P)] Deg. of freedom 102 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -4.019315 -1.351512 0.167744 2 8 0 -2.985055 -0.202610 0.491346 3 8 0 -4.164595 -2.067481 1.567196 4 8 0 -3.125095 -2.308880 -0.732488 5 8 0 -1.286808 3.956686 -0.631704 6 8 0 -0.361186 0.881656 0.675527 7 8 0 -5.318750 -0.971344 -0.417277 8 7 0 5.433746 -2.074995 0.260523 9 7 0 1.967592 0.937858 0.785606 10 7 0 3.815470 0.062572 1.744369 11 7 0 3.872358 -1.840576 -1.444939 12 7 0 2.008086 -0.311825 -1.332793 13 6 0 -2.428059 0.630734 -0.516575 14 6 0 0.774312 1.739430 0.657996 15 6 0 -1.455738 1.604201 0.116057 16 6 0 -0.854298 2.626360 -0.895261 17 6 0 0.658778 2.531276 -0.656025 18 6 0 4.319348 -1.485558 -0.227630 19 6 0 2.470893 0.015998 -0.117017 20 6 0 3.610012 -0.507170 0.502245 21 6 0 2.828391 0.912630 1.868452 22 6 0 2.766496 -1.242868 -1.918113 23 1 0 -3.631741 -3.022581 -1.134469 24 1 0 -3.340599 -2.395345 1.943203 25 1 0 -2.242861 3.999935 -0.793382 26 1 0 5.920478 -2.748400 -0.303453 27 1 0 5.768431 -1.845955 1.178845 28 1 0 -3.229882 1.184543 -1.024191 29 1 0 -1.892846 0.021401 -1.253363 30 1 0 0.750184 2.414300 1.526717 31 1 0 -1.965672 2.171293 0.910150 32 1 0 -1.101743 2.351813 -1.930490 33 1 0 1.111758 3.523505 -0.592144 34 1 0 1.138380 1.964297 -1.456028 35 1 0 2.656251 1.543908 2.727040 36 1 0 2.459916 -1.555686 -2.909539 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3874504 0.1361370 0.1156743 362 basis functions, 696 primitive gaussians, 362 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2040.5982873386 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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) 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) 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) = -1456.01830942 A.U. after 13 cycles Convg = 0.7343D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.024677924 RMS 0.002923847 Step number 4 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.05D+00 RLast= 6.00D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00236 0.00291 0.00884 0.01191 0.01351 Eigenvalues --- 0.01815 0.02108 0.02181 0.02220 0.02224 Eigenvalues --- 0.02256 0.02298 0.02370 0.02390 0.02403 Eigenvalues --- 0.02465 0.02875 0.02895 0.02920 0.03521 Eigenvalues --- 0.04311 0.04670 0.04896 0.05251 0.05271 Eigenvalues --- 0.05311 0.05385 0.05410 0.05517 0.05886 Eigenvalues --- 0.06020 0.06152 0.06783 0.07672 0.08181 Eigenvalues --- 0.08736 0.11558 0.12340 0.13859 0.14232 Eigenvalues --- 0.14458 0.14663 0.15485 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16005 0.16011 0.16730 Eigenvalues --- 0.16870 0.18956 0.20426 0.21393 0.21990 Eigenvalues --- 0.22119 0.23531 0.23736 0.24466 0.24990 Eigenvalues --- 0.24999 0.25001 0.25036 0.25844 0.26351 Eigenvalues --- 0.27458 0.27996 0.28097 0.33890 0.34064 Eigenvalues --- 0.34198 0.34218 0.34270 0.34432 0.34519 Eigenvalues --- 0.38327 0.38676 0.39846 0.40050 0.41630 Eigenvalues --- 0.43437 0.44038 0.44250 0.48774 0.50015 Eigenvalues --- 0.50828 0.50955 0.51177 0.52657 0.53077 Eigenvalues --- 0.53997 0.55874 0.56684 0.61090 0.62632 Eigenvalues --- 0.64690 0.68169 0.77165 0.82323 0.94021 Eigenvalues --- 0.99772 1.020161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.740 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.31032 -0.31032 Cosine: 0.740 > 0.500 Length: 1.349 GDIIS step was calculated using 2 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.08201984 RMS(Int)= 0.00320479 Iteration 2 RMS(Cart)= 0.00569697 RMS(Int)= 0.00025344 Iteration 3 RMS(Cart)= 0.00002606 RMS(Int)= 0.00025331 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025331 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.98456 0.01784 0.02824 0.01226 0.04050 3.02506 R2 2.98325 0.02109 0.03035 0.01326 0.04361 3.02685 R3 3.00377 0.02468 0.03377 0.01725 0.05102 3.05479 R4 2.78714 -0.00013 0.00264 -0.00299 -0.00036 2.78679 R5 2.68621 0.00774 0.02184 0.00621 0.02805 2.71426 R6 1.82027 0.00746 0.01489 0.00241 0.01730 1.83757 R7 1.82008 0.00740 0.01649 0.00213 0.01863 1.83871 R8 2.68999 0.00084 -0.00297 0.00288 -0.00009 2.68990 R9 1.83415 -0.00028 -0.00212 0.00090 -0.00121 1.83294 R10 2.68942 -0.00097 -0.00187 -0.00223 -0.00391 2.68551 R11 2.69451 -0.00023 -0.00163 0.00144 -0.00033 2.69418 R12 2.55471 0.00093 0.00831 -0.00381 0.00451 2.55921 R13 1.89769 0.00366 0.01286 -0.00215 0.01071 1.90841 R14 1.89707 0.00356 0.01267 -0.00227 0.01040 1.90747 R15 2.72718 0.00095 0.00293 0.00197 0.00490 2.73209 R16 2.61702 0.00208 0.01042 -0.00035 0.01009 2.62711 R17 2.61450 0.00162 0.00651 -0.00078 0.00573 2.62024 R18 2.61144 0.00200 0.00931 -0.00137 0.00792 2.61936 R19 2.47281 -0.00028 -0.00882 0.00417 -0.00466 2.46815 R20 2.54074 -0.00030 -0.00062 0.00158 0.00095 2.54168 R21 2.53820 -0.00040 -0.00460 0.00161 -0.00293 2.53528 R22 2.53517 -0.00064 -0.00037 0.00103 0.00066 2.53584 R23 2.52448 0.00011 -0.00228 0.00372 0.00151 2.52599 R24 2.86171 0.00056 -0.00869 0.00859 -0.00010 2.86162 R25 2.07638 -0.00062 0.00057 -0.00316 -0.00259 2.07379 R26 2.07061 0.00028 -0.00069 0.00079 0.00010 2.07071 R27 2.90737 0.00047 -0.00116 0.00116 0.00024 2.90760 R28 2.07931 -0.00018 0.00063 -0.00104 -0.00041 2.07890 R29 2.94537 0.00053 0.00339 0.00306 0.00618 2.95155 R30 2.08060 0.00016 0.00081 -0.00018 0.00063 2.08123 R31 2.90039 -0.00067 -0.00064 -0.00228 -0.00292 2.89747 R32 2.07724 0.00028 0.00080 0.00022 0.00103 2.07827 R33 2.06473 -0.00005 -0.00037 -0.00026 -0.00062 2.06411 R34 2.06274 -0.00037 -0.00054 -0.00108 -0.00162 2.06112 R35 2.66787 0.00011 0.00105 -0.00094 0.00004 2.66792 R36 2.64209 0.00043 -0.00094 0.00056 -0.00044 2.64165 R37 2.03996 0.00238 0.01220 -0.00269 0.00951 2.04947 R38 2.04822 0.00282 0.01427 -0.00241 0.01187 2.06008 A1 1.78089 -0.00220 -0.02395 0.00501 -0.01972 1.76117 A2 1.75766 -0.00056 -0.02350 0.01511 -0.00925 1.74841 A3 2.06090 0.00098 0.02142 -0.00623 0.01550 2.07641 A4 1.85529 0.00057 -0.00833 0.00646 -0.00320 1.85209 A5 1.96866 0.00075 0.01220 -0.00512 0.00725 1.97591 A6 2.01114 0.00012 0.01530 -0.01105 0.00434 2.01548 A7 2.13860 -0.00358 -0.01786 -0.01473 -0.03259 2.10601 A8 2.00610 -0.00261 -0.02622 -0.01932 -0.04554 1.96056 A9 1.96790 -0.00134 -0.02794 -0.00115 -0.02909 1.93881 A10 1.88609 0.00077 0.00932 -0.00129 0.00803 1.89412 A11 1.87781 -0.00059 0.00356 0.00336 0.00604 1.88385 A12 2.08189 -0.00009 -0.00242 0.00081 -0.00161 2.08028 A13 2.10094 -0.00003 0.00022 -0.00056 -0.00034 2.10060 A14 2.10035 0.00012 0.00220 -0.00026 0.00194 2.10229 A15 2.23014 0.00209 0.00133 0.01107 0.01222 2.24236 A16 2.20654 -0.00161 -0.00062 -0.00756 -0.00831 2.19824 A17 1.84613 -0.00049 -0.00075 -0.00445 -0.00554 1.84059 A18 1.81410 -0.00097 -0.00254 -0.00216 -0.00497 1.80913 A19 2.06596 -0.00103 -0.00819 0.00251 -0.00566 2.06031 A20 1.95145 -0.00167 -0.01738 0.00897 -0.00834 1.94310 A21 1.90946 -0.00151 -0.01219 -0.00291 -0.01512 1.89434 A22 1.91465 -0.00022 0.00036 -0.01318 -0.01278 1.90187 A23 1.92003 0.00005 -0.00213 -0.00055 -0.00261 1.91741 A24 1.91510 0.00025 0.00838 -0.00424 0.00389 1.91900 A25 1.90156 0.00167 0.00297 0.01748 0.02024 1.92180 A26 1.90296 -0.00022 0.00299 0.00360 0.00630 1.90926 A27 1.90060 -0.00085 -0.00161 -0.00267 -0.00423 1.89637 A28 1.83466 0.00037 0.00311 -0.00005 0.00275 1.83741 A29 1.92032 0.00015 0.00431 -0.00214 0.00208 1.92239 A30 2.00808 0.00100 -0.00427 0.01119 0.00714 2.01522 A31 1.86396 -0.00073 -0.00889 -0.00325 -0.01215 1.85181 A32 1.93584 0.00004 0.00811 -0.00340 0.00458 1.94042 A33 1.90821 -0.00086 -0.00441 -0.00646 -0.01056 1.89764 A34 1.86575 0.00086 0.00268 0.00625 0.00819 1.87394 A35 1.91086 0.00007 0.00422 0.00157 0.00599 1.91685 A36 1.98043 -0.00021 0.00332 -0.00409 -0.00036 1.98007 A37 1.91243 0.00085 0.00106 0.00654 0.00746 1.91989 A38 1.88485 -0.00071 -0.00675 -0.00366 -0.01035 1.87450 A39 1.95575 0.00066 0.00040 0.00504 0.00548 1.96123 A40 1.90559 -0.00004 -0.01152 0.00399 -0.00724 1.89835 A41 1.91707 0.00024 0.00859 0.00063 0.00911 1.92618 A42 1.81177 -0.00079 -0.00111 -0.00217 -0.00418 1.80759 A43 1.93951 -0.00005 -0.00324 -0.00113 -0.00412 1.93539 A44 1.93183 -0.00008 0.00623 -0.00658 -0.00006 1.93177 A45 1.81218 0.00024 0.00142 -0.00284 -0.00200 1.81018 A46 1.96745 0.00023 0.00131 -0.00116 0.00034 1.96779 A47 1.90247 -0.00013 -0.00674 0.00965 0.00300 1.90548 A48 1.94074 -0.00046 -0.00562 -0.00482 -0.01032 1.93043 A49 1.92953 -0.00015 0.00319 -0.00193 0.00147 1.93100 A50 1.90964 0.00026 0.00607 0.00114 0.00713 1.91677 A51 2.07814 -0.00052 -0.00157 -0.00188 -0.00340 2.07474 A52 2.12899 0.00060 -0.00127 0.00316 0.00193 2.13092 A53 2.07606 -0.00008 0.00284 -0.00128 0.00146 2.07751 A54 2.24972 0.00002 -0.00717 0.00438 -0.00269 2.24703 A55 1.83020 -0.00059 -0.00526 0.00418 -0.00118 1.82902 A56 2.20312 0.00057 0.01242 -0.00853 0.00389 2.20701 A57 2.31273 -0.00110 0.00185 -0.00469 -0.00269 2.31004 A58 1.94440 0.00099 0.00471 -0.00097 0.00364 1.94804 A59 2.02606 0.00011 -0.00655 0.00565 -0.00096 2.02509 A60 1.98991 0.00107 0.00384 0.00385 0.00730 1.99721 A61 2.10903 -0.00089 -0.01291 0.00125 -0.01180 2.09723 A62 2.18413 -0.00017 0.00903 -0.00448 0.00440 2.18853 A63 2.24363 0.00211 0.01689 -0.00720 0.00963 2.25326 A64 2.01163 -0.00068 -0.01014 0.00725 -0.00308 2.00855 A65 2.02789 -0.00143 -0.00676 0.00025 -0.00670 2.02119 D1 3.01899 0.00046 -0.00874 0.01500 0.00739 3.02638 D2 1.10937 0.00063 0.01727 0.00235 0.01857 1.12794 D3 -1.09565 0.00030 0.00223 0.00847 0.01063 -1.08502 D4 -0.99817 0.00118 0.02561 0.00519 0.03022 -0.96795 D5 0.83593 -0.00004 -0.01345 0.02532 0.01235 0.84828 D6 3.05601 0.00105 0.00800 0.01246 0.02054 3.07655 D7 -3.00099 0.00029 -0.00694 0.03126 0.02488 -2.97611 D8 1.43133 0.00270 0.03206 0.01862 0.05023 1.48155 D9 -0.76315 0.00119 0.01237 0.02794 0.04021 -0.72295 D10 -3.12033 -0.00085 -0.00335 -0.01951 -0.02282 3.14004 D11 1.06123 -0.00008 -0.00628 -0.00434 -0.01075 1.05048 D12 -1.03203 0.00030 -0.00886 -0.00019 -0.00896 -1.04099 D13 -1.15086 -0.00064 -0.01596 -0.01627 -0.03263 -1.18349 D14 3.13514 -0.00003 -0.00767 -0.01889 -0.02625 3.10890 D15 1.01383 -0.00006 -0.01366 -0.01370 -0.02727 0.98656 D16 -2.81088 -0.00065 0.01732 -0.00147 0.01597 -2.79491 D17 -0.65036 0.00030 0.01319 0.01037 0.02377 -0.62659 D18 1.43489 0.00064 0.02651 0.00521 0.03187 1.46675 D19 2.65368 -0.00049 -0.01379 -0.04712 -0.06099 2.59269 D20 0.50326 -0.00025 -0.01690 -0.04218 -0.05931 0.44395 D21 -1.53426 0.00008 -0.01258 -0.04211 -0.05472 -1.58898 D22 0.02784 -0.00051 -0.01800 -0.01103 -0.02901 -0.00117 D23 -3.11333 -0.00041 -0.01847 -0.00715 -0.02564 -3.13897 D24 -3.10787 -0.00053 -0.01807 -0.01139 -0.02944 -3.13731 D25 0.03414 -0.00042 -0.01854 -0.00751 -0.02607 0.00808 D26 1.15564 0.00044 0.03849 -0.00562 0.03273 1.18837 D27 -0.89802 -0.00007 0.03840 -0.01074 0.02772 -0.87030 D28 -3.05447 -0.00024 0.03769 -0.01139 0.02630 -3.02817 D29 -1.95237 0.00105 0.04014 0.03695 0.07700 -1.87536 D30 2.27715 0.00054 0.04005 0.03184 0.07200 2.34915 D31 0.12070 0.00037 0.03935 0.03118 0.07058 0.19128 D32 0.05064 0.00003 0.00219 0.00362 0.00606 0.05670 D33 -3.10865 -0.00001 0.00171 0.00554 0.00760 -3.10105 D34 -3.11903 -0.00050 0.00080 -0.03210 -0.03124 3.13292 D35 0.00486 -0.00054 0.00032 -0.03017 -0.02970 -0.02484 D36 3.10537 0.00044 -0.00370 0.01572 0.01244 3.11781 D37 -0.02077 -0.00033 0.00211 -0.02622 -0.02381 -0.04458 D38 -0.00865 0.00089 -0.00236 0.05041 0.04808 0.03943 D39 -3.13478 0.00012 0.00344 0.00847 0.01182 -3.12296 D40 3.13489 0.00038 -0.00302 0.02145 0.01840 -3.12990 D41 -0.00483 0.00045 -0.00298 0.02517 0.02209 0.01726 D42 0.00829 -0.00083 0.00329 -0.04646 -0.04322 -0.03493 D43 3.13365 -0.00002 -0.00276 -0.00236 -0.00493 3.12872 D44 -3.13779 0.00017 0.00191 0.00451 0.00640 -3.13139 D45 0.00340 0.00007 0.00236 0.00075 0.00313 0.00652 D46 -0.00540 -0.00024 0.00170 -0.01165 -0.00990 -0.01530 D47 3.12580 0.00038 -0.00284 0.02536 0.02260 -3.13479 D48 3.13420 -0.00028 0.00192 -0.01491 -0.01298 3.12123 D49 0.01382 -0.00022 0.00269 -0.01737 -0.01476 -0.00094 D50 -0.00287 0.00030 -0.00410 0.01898 0.01491 0.01204 D51 -3.13398 -0.00033 0.00047 -0.01835 -0.01780 3.13140 D52 1.12409 0.00058 -0.01247 0.13986 0.12764 1.25174 D53 -3.07829 0.00093 -0.00996 0.14065 0.13046 -2.94783 D54 -0.97019 0.00049 -0.01560 0.13791 0.12228 -0.84790 D55 -3.05774 -0.00047 -0.01425 0.11923 0.10512 -2.95262 D56 -0.97694 -0.00012 -0.01174 0.12002 0.10793 -0.86900 D57 1.13117 -0.00056 -0.01738 0.11728 0.09976 1.23093 D58 -0.97553 0.00042 -0.00419 0.13165 0.12783 -0.84770 D59 1.10527 0.00077 -0.00168 0.13244 0.13065 1.23592 D60 -3.06981 0.00033 -0.00731 0.12970 0.12247 -2.94734 D61 0.52821 0.00028 -0.00412 0.02693 0.02289 0.55110 D62 2.63050 -0.00000 -0.00931 0.01871 0.00939 2.63988 D63 -1.52871 0.00039 -0.00544 0.02619 0.02085 -1.50786 D64 2.61869 0.00006 -0.00642 0.03005 0.02368 2.64237 D65 -1.56221 -0.00022 -0.01162 0.02182 0.01018 -1.55203 D66 0.56177 0.00017 -0.00775 0.02931 0.02164 0.58341 D67 -1.54666 -0.00014 -0.01492 0.03128 0.01639 -1.53028 D68 0.55562 -0.00042 -0.02011 0.02305 0.00288 0.55851 D69 2.67961 -0.00003 -0.01625 0.03054 0.01434 2.69395 D70 -2.20437 0.00043 0.02763 0.05070 0.07851 -2.12586 D71 -0.15035 0.00024 0.01343 0.05662 0.07015 -0.08021 D72 1.92671 -0.00033 0.01856 0.04704 0.06566 1.99237 D73 1.97387 0.00105 0.02930 0.05699 0.08633 2.06020 D74 -2.25530 0.00086 0.01510 0.06291 0.07797 -2.17733 D75 -0.17824 0.00028 0.02022 0.05334 0.07349 -0.10475 D76 -0.14971 0.00061 0.03056 0.05394 0.08445 -0.06525 D77 1.90431 0.00042 0.01636 0.05987 0.07609 1.98040 D78 -2.30182 -0.00016 0.02148 0.05029 0.07161 -2.23020 D79 1.86637 0.00020 -0.01116 -0.04196 -0.05305 1.81332 D80 -0.25386 0.00002 -0.01063 -0.03633 -0.04691 -0.30077 D81 -2.37874 0.00011 -0.01675 -0.03316 -0.04995 -2.42869 D82 -0.22215 -0.00012 -0.00522 -0.04857 -0.05372 -0.27588 D83 -2.34238 -0.00030 -0.00468 -0.04293 -0.04758 -2.38997 D84 1.81592 -0.00022 -0.01081 -0.03977 -0.05063 1.76530 D85 -2.30447 0.00042 -0.00386 -0.04276 -0.04648 -2.35095 D86 1.85849 0.00024 -0.00332 -0.03712 -0.04034 1.81815 D87 -0.26639 0.00033 -0.00945 -0.03396 -0.04338 -0.30977 D88 0.00743 -0.00005 -0.00318 0.00027 -0.00298 0.00445 D89 -3.13610 -0.00012 -0.00321 -0.00359 -0.00679 3.14029 D90 -3.13374 0.00006 -0.00364 0.00414 0.00040 -3.13334 D91 0.00591 -0.00001 -0.00368 0.00028 -0.00341 0.00250 D92 -0.00016 0.00007 0.00165 0.00402 0.00569 0.00553 D93 -3.14022 0.00013 0.00168 0.00708 0.00872 -3.13150 D94 3.12436 0.00003 0.00096 0.00604 0.00709 3.13145 D95 -0.01570 0.00009 0.00099 0.00910 0.01013 -0.00557 Item Value Threshold Converged? Maximum Force 0.024678 0.002500 NO RMS Force 0.002924 0.001667 NO Maximum Displacement 0.461937 0.010000 NO RMS Displacement 0.083205 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.600792 0.000000 3 O 1.601741 2.469505 0.000000 4 O 1.616528 2.467813 2.572213 0.000000 5 O 6.027009 4.617925 7.004146 6.598279 0.000000 6 O 4.384497 2.902170 5.012584 4.471052 3.445142 7 O 1.474705 2.650293 2.569482 2.615129 6.368104 8 N 9.588630 8.720345 9.948344 8.629561 9.079718 9 N 6.509978 5.150360 7.040687 6.228060 4.630686 10 N 8.188810 6.974543 8.450650 7.711546 6.815150 11 N 8.187250 7.424347 8.854446 7.107940 7.837718 12 N 6.394872 5.419011 7.260988 5.604070 5.473556 13 C 2.640249 1.436325 3.848562 3.038453 3.564500 14 C 5.782659 4.282118 6.423013 5.805128 3.251054 15 C 3.922627 2.395654 4.809538 4.351347 2.481518 16 C 5.195789 3.802410 6.267072 5.491463 1.423431 17 C 6.146066 4.710631 7.091091 6.163061 2.404464 18 C 8.452549 7.544134 8.942014 7.526933 7.833842 19 C 6.727538 5.578697 7.363986 6.113852 5.475405 20 C 7.770266 6.677829 8.218799 7.079596 6.716020 21 C 7.451425 6.102079 7.741785 7.198626 5.659500 22 C 7.218939 6.441491 8.059106 6.189367 6.762119 23 H 2.166018 3.344897 2.959230 0.973001 7.443205 24 H 2.166745 2.616911 0.972401 2.688806 7.090498 25 H 5.738929 4.457047 6.754066 6.478510 0.969949 26 H 10.154512 9.391198 10.545290 9.078452 9.868710 27 H 9.965948 9.025713 10.207549 9.113686 9.304034 28 H 2.891635 2.071728 4.260284 3.504998 3.467434 29 H 2.900780 2.081610 4.196138 2.678156 4.150345 30 H 6.305286 4.736013 6.776890 6.536440 3.285037 31 H 4.115272 2.563654 4.770693 4.885092 2.448619 32 H 5.150604 3.989631 6.429033 5.311084 2.079676 33 H 7.132917 5.658936 8.048956 7.232706 2.423474 34 H 6.320399 5.038782 7.371297 6.071646 3.253204 35 H 7.725902 6.304267 7.889450 7.679078 5.648773 36 H 7.287364 6.679929 8.260234 6.143697 7.110178 6 7 8 9 10 6 O 0.000000 7 O 5.458072 0.000000 8 N 6.535060 10.871832 0.000000 9 N 2.328964 7.660604 4.628839 0.000000 10 N 4.373861 9.484324 3.067656 2.264187 0.000000 11 N 5.502576 9.315935 2.324272 4.046002 3.719092 12 N 3.376040 7.423333 4.174696 2.463435 3.595637 13 C 2.389984 3.315185 8.311199 4.556133 6.616158 14 C 1.421109 6.786897 6.046595 1.445758 3.642836 15 C 1.425700 4.679706 7.823515 3.550442 5.721059 16 C 2.408657 5.715696 7.977267 3.702178 5.962028 17 C 2.353535 6.893143 6.721592 2.523969 4.696544 18 C 5.342481 9.685767 1.354277 3.529113 2.559557 19 C 3.090404 7.883826 3.648320 1.390208 2.302808 20 C 4.217357 9.019689 2.420515 2.208922 1.386107 21 C 3.368511 8.691953 4.277066 1.386569 1.306091 22 C 4.636455 8.248297 3.540107 3.564538 4.026766 23 H 5.431536 2.747531 9.237773 7.127107 8.540287 24 H 4.684226 3.404991 9.223281 6.526200 7.749416 25 H 3.929923 5.878191 9.872944 5.429134 7.643334 26 H 7.342687 11.411465 1.009886 5.524039 4.074408 27 H 6.739673 11.295661 1.009390 4.735632 2.790630 28 H 3.336041 3.043942 9.261019 5.449278 7.588629 29 H 2.561265 3.659072 7.657998 4.366798 6.325820 30 H 2.075243 7.292032 6.602720 2.045149 3.855229 31 H 2.076233 4.784912 8.585713 4.153280 6.228136 32 H 3.116741 5.490126 8.279018 4.370333 6.602937 33 H 3.281703 7.815787 7.134044 3.055940 5.000545 34 H 2.814576 7.070243 6.186772 2.619796 4.635291 35 H 3.643583 8.947867 5.193561 2.147079 2.126714 36 H 5.230655 8.187461 4.379450 4.489517 5.116202 11 12 13 14 15 11 N 0.000000 12 N 2.418427 0.000000 13 C 6.805446 4.583076 0.000000 14 C 5.198002 3.131388 3.565581 0.000000 15 C 6.562820 4.246558 1.514302 2.302194 0.000000 16 C 6.583991 4.179382 2.571965 2.416005 1.561891 17 C 5.501840 3.228374 3.589374 1.538638 2.431872 18 C 1.345001 2.821108 7.038349 4.884639 6.572156 19 C 2.679184 1.341907 4.918126 2.554224 4.257814 20 C 2.375983 2.446212 6.183469 3.629029 5.506117 21 C 4.432580 3.526569 5.721120 2.523201 4.660179 22 C 1.341611 1.336695 5.680742 4.432186 5.520304 23 H 7.659724 6.315048 3.896301 6.747322 5.273831 24 H 8.288707 6.844806 3.980816 6.064985 4.760120 25 H 8.542292 6.139443 3.478150 4.018980 2.709058 26 H 2.513810 4.729327 8.969499 6.912300 8.591040 27 H 3.243009 4.784856 8.693238 6.180798 8.086025 28 H 7.638490 5.362286 1.097402 4.343949 2.152076 29 H 5.982489 3.852215 1.095772 3.652648 2.152883 30 H 6.058931 4.154953 4.190048 1.100106 2.762046 31 H 7.506895 5.239805 2.155678 2.820664 1.101340 32 H 6.627544 4.231446 2.585128 3.268743 2.207707 33 H 6.088568 3.994077 4.549415 2.204559 3.291768 34 H 4.713862 2.442765 3.834720 2.158585 3.027090 35 H 5.513589 4.514205 6.030108 2.790380 4.829954 36 H 2.056286 2.060065 5.852067 5.161525 5.913857 16 17 18 19 20 16 C 0.000000 17 C 1.533276 0.000000 18 C 6.684452 5.471342 0.000000 19 C 4.334748 3.162215 2.383155 0.000000 20 C 5.660600 4.411199 1.411802 1.397902 0.000000 21 C 4.919030 3.730059 3.513780 2.209710 2.117068 22 C 5.458643 4.514286 2.303441 2.211890 2.661466 23 H 6.345132 7.044145 8.172576 6.915552 7.843497 24 H 6.275712 6.906263 8.285789 6.833838 7.570502 25 H 1.960682 3.251539 8.604112 6.235605 7.512617 26 H 8.718506 7.491558 2.046467 4.429563 3.325764 27 H 8.290964 6.998092 2.057815 4.008490 2.634615 28 H 2.740493 4.050937 7.958646 5.810679 7.129166 29 H 2.907922 3.611799 6.368640 4.415724 5.686517 30 H 2.904392 2.191037 5.563755 3.380847 4.206158 31 H 2.163630 3.104893 7.391001 5.075883 6.225581 32 H 1.099773 2.179810 6.943110 4.708344 6.093012 33 H 2.173200 1.092278 5.963157 3.792381 4.876863 34 H 2.172429 1.090697 4.888805 2.738469 4.046229 35 H 5.143088 4.074752 4.550863 3.238277 3.176723 36 H 5.775422 5.015936 3.265387 3.204104 3.751164 21 22 23 24 25 21 C 0.000000 22 C 4.352992 0.000000 23 H 8.095718 6.765715 0.000000 24 H 7.110947 7.603544 3.190339 0.000000 25 H 6.479648 7.411303 7.269885 6.968644 0.000000 26 H 5.265962 3.847714 9.608558 9.830045 10.644232 27 H 4.089360 4.356854 9.767690 9.436552 10.123077 28 H 6.657879 6.437655 4.205083 4.610288 3.117123 29 H 5.604631 4.818727 3.492447 4.230519 4.200336 30 H 2.574129 5.417602 7.501126 6.407686 4.064945 31 H 5.058346 6.531456 5.800712 4.771241 2.506827 32 H 5.685802 5.388913 6.065490 6.534980 2.309326 33 H 4.019121 5.200547 8.114945 7.873076 3.376260 34 H 3.923378 3.636705 6.886513 7.171722 4.009185 35 H 1.084531 5.417186 8.608839 7.264098 6.452631 36 H 5.391931 1.090148 6.601701 7.893761 7.676545 26 27 28 29 30 26 H 0.000000 27 H 1.752717 0.000000 28 H 9.894749 9.676586 0.000000 29 H 8.234976 8.139571 1.789850 0.000000 30 H 7.530848 6.581569 4.904672 4.495343 0.000000 31 H 9.405984 8.749021 2.560391 3.059790 2.860516 32 H 8.927917 8.709628 2.478206 2.684758 3.923933 33 H 7.923819 7.336690 4.892362 4.659723 2.424125 34 H 6.861812 6.598594 4.303495 3.540162 3.046765 35 H 6.198887 4.862451 6.932878 6.100967 2.388442 36 H 4.493605 5.274793 6.487406 4.882822 6.205462 31 32 33 34 35 31 H 0.000000 32 H 2.949098 0.000000 33 H 3.730943 2.817299 0.000000 34 H 3.908997 2.327730 1.786253 0.000000 35 H 4.993710 6.046444 4.211591 4.515129 0.000000 36 H 6.981912 5.496399 5.729269 4.036113 6.439980 36 36 H 0.000000 Framework group C1[X(C10H14N5O6P)] Deg. of freedom 102 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -4.082938 -1.329218 0.145531 2 8 0 -3.035205 -0.173707 0.505506 3 8 0 -4.386156 -1.927315 1.600150 4 8 0 -3.101215 -2.389099 -0.579750 5 8 0 -1.270883 3.950224 -0.592492 6 8 0 -0.341890 0.891222 0.691441 7 8 0 -5.303192 -0.978577 -0.604659 8 7 0 5.476572 -2.058820 0.304451 9 7 0 1.985504 0.946908 0.756319 10 7 0 3.821706 0.077727 1.756034 11 7 0 3.935821 -1.848933 -1.423054 12 7 0 2.054363 -0.331257 -1.348453 13 6 0 -2.366963 0.558941 -0.533585 14 6 0 0.789634 1.748171 0.621834 15 6 0 -1.448223 1.576632 0.109323 16 6 0 -0.871724 2.619141 -0.900790 17 6 0 0.645337 2.502665 -0.711329 18 6 0 4.361130 -1.480844 -0.201313 19 6 0 2.503952 0.010938 -0.131289 20 6 0 3.634538 -0.502185 0.511059 21 6 0 2.814996 0.902471 1.866519 22 6 0 2.835927 -1.257161 -1.912911 23 1 0 -3.608497 -3.104556 -1.001079 24 1 0 -3.576783 -2.207693 2.060440 25 1 0 -2.226072 4.027977 -0.742058 26 1 0 5.963739 -2.752786 -0.244139 27 1 0 5.813565 -1.802018 1.220615 28 1 0 -3.118015 1.069171 -1.149926 29 1 0 -1.787911 -0.128441 -1.160419 30 1 0 0.791052 2.443825 1.474065 31 1 0 -1.991576 2.136702 0.886521 32 1 0 -1.155079 2.363872 -1.932316 33 1 0 1.106997 3.492324 -0.688620 34 1 0 1.087865 1.906337 -1.510191 35 1 0 2.612996 1.535869 2.723380 36 1 0 2.530745 -1.596289 -2.903001 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3899306 0.1334341 0.1140188 362 basis functions, 696 primitive gaussians, 362 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2032.5384474442 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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) 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) 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) = -1456.02123714 A.U. after 12 cycles Convg = 0.6617D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006069785 RMS 0.000846427 Step number 5 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.06D+00 RLast= 5.24D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00263 0.00277 0.00836 0.01162 0.01347 Eigenvalues --- 0.01818 0.02108 0.02183 0.02220 0.02246 Eigenvalues --- 0.02255 0.02301 0.02369 0.02391 0.02452 Eigenvalues --- 0.02614 0.02875 0.02895 0.02968 0.03525 Eigenvalues --- 0.04326 0.04705 0.04868 0.04981 0.05277 Eigenvalues --- 0.05292 0.05394 0.05430 0.05516 0.05803 Eigenvalues --- 0.06048 0.06160 0.06763 0.07704 0.08150 Eigenvalues --- 0.08795 0.11575 0.12363 0.13817 0.14111 Eigenvalues --- 0.14379 0.14518 0.15604 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16021 0.16025 0.16835 Eigenvalues --- 0.17001 0.19116 0.20468 0.21341 0.21952 Eigenvalues --- 0.22105 0.23484 0.23656 0.24223 0.24940 Eigenvalues --- 0.24996 0.25005 0.25014 0.25819 0.26340 Eigenvalues --- 0.27488 0.28004 0.28098 0.33890 0.34069 Eigenvalues --- 0.34188 0.34222 0.34273 0.34441 0.34520 Eigenvalues --- 0.38393 0.38759 0.39817 0.40116 0.41552 Eigenvalues --- 0.43409 0.44049 0.44449 0.47049 0.49526 Eigenvalues --- 0.50343 0.50942 0.51110 0.52149 0.53036 Eigenvalues --- 0.53728 0.55868 0.56688 0.61090 0.63016 Eigenvalues --- 0.64353 0.65696 0.77144 0.82297 0.93835 Eigenvalues --- 0.99771 1.021101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.481 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.07801 -0.07801 Cosine: 0.994 > 0.970 Length: 1.006 GDIIS step was calculated using 2 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.09105771 RMS(Int)= 0.00182179 Iteration 2 RMS(Cart)= 0.00314210 RMS(Int)= 0.00015302 Iteration 3 RMS(Cart)= 0.00000493 RMS(Int)= 0.00015300 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015300 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.02506 0.00313 0.00316 0.01463 0.01779 3.04285 R2 3.02685 0.00517 0.00340 0.01759 0.02099 3.04785 R3 3.05479 0.00607 0.00398 0.02035 0.02433 3.07913 R4 2.78679 -0.00120 -0.00003 -0.00062 -0.00065 2.78614 R5 2.71426 0.00286 0.00219 0.01277 0.01495 2.72922 R6 1.83757 -0.00049 0.00135 0.00431 0.00566 1.84323 R7 1.83871 -0.00125 0.00145 0.00347 0.00492 1.84363 R8 2.68990 -0.00057 -0.00001 -0.00135 -0.00136 2.68854 R9 1.83294 0.00032 -0.00009 0.00016 0.00006 1.83300 R10 2.68551 0.00047 -0.00031 0.00099 0.00087 2.68638 R11 2.69418 0.00058 -0.00003 0.00235 0.00229 2.69647 R12 2.55921 -0.00156 0.00035 -0.00083 -0.00048 2.55873 R13 1.90841 -0.00159 0.00084 0.00052 0.00136 1.90977 R14 1.90747 -0.00151 0.00081 0.00058 0.00139 1.90886 R15 2.73209 -0.00073 0.00038 -0.00087 -0.00049 2.73160 R16 2.62711 -0.00149 0.00079 -0.00020 0.00060 2.62771 R17 2.62024 -0.00062 0.00045 0.00073 0.00116 2.62139 R18 2.61936 -0.00035 0.00062 0.00195 0.00257 2.62194 R19 2.46815 0.00111 -0.00036 0.00057 0.00019 2.46834 R20 2.54168 0.00037 0.00007 0.00052 0.00060 2.54229 R21 2.53528 0.00034 -0.00023 -0.00023 -0.00041 2.53487 R22 2.53584 -0.00045 0.00005 -0.00136 -0.00132 2.53451 R23 2.52599 0.00015 0.00012 0.00011 0.00027 2.52626 R24 2.86162 0.00083 -0.00001 0.00245 0.00245 2.86406 R25 2.07379 -0.00006 -0.00020 -0.00071 -0.00092 2.07287 R26 2.07071 -0.00060 0.00001 -0.00185 -0.00184 2.06887 R27 2.90760 -0.00093 0.00002 -0.00449 -0.00428 2.90333 R28 2.07890 -0.00003 -0.00003 -0.00014 -0.00017 2.07873 R29 2.95155 0.00037 0.00048 0.00284 0.00309 2.95464 R30 2.08123 -0.00052 0.00005 -0.00137 -0.00132 2.07991 R31 2.89747 0.00052 -0.00023 -0.00036 -0.00068 2.89679 R32 2.07827 -0.00020 0.00008 -0.00029 -0.00021 2.07806 R33 2.06411 0.00008 -0.00005 0.00014 0.00009 2.06420 R34 2.06112 0.00034 -0.00013 0.00070 0.00058 2.06169 R35 2.66792 -0.00045 0.00000 -0.00107 -0.00110 2.66682 R36 2.64165 -0.00010 -0.00003 -0.00060 -0.00066 2.64100 R37 2.04947 -0.00096 0.00074 0.00068 0.00142 2.05089 R38 2.06008 -0.00124 0.00093 0.00064 0.00157 2.06165 A1 1.76117 0.00027 -0.00154 -0.00427 -0.00582 1.75535 A2 1.74841 0.00047 -0.00072 -0.00197 -0.00270 1.74571 A3 2.07641 -0.00059 0.00121 0.00156 0.00277 2.07918 A4 1.85209 0.00005 -0.00025 -0.00099 -0.00126 1.85083 A5 1.97591 0.00038 0.00057 0.00478 0.00535 1.98126 A6 2.01548 -0.00047 0.00034 -0.00034 0.00000 2.01548 A7 2.10601 -0.00168 -0.00254 -0.01530 -0.01785 2.08816 A8 1.96056 -0.00009 -0.00355 -0.01171 -0.01526 1.94530 A9 1.93881 -0.00025 -0.00227 -0.01014 -0.01241 1.92640 A10 1.89412 -0.00057 0.00063 -0.00140 -0.00077 1.89334 A11 1.88385 0.00079 0.00047 0.00794 0.00774 1.89159 A12 2.08028 0.00000 -0.00013 -0.00049 -0.00062 2.07966 A13 2.10060 0.00007 -0.00003 0.00044 0.00041 2.10101 A14 2.10229 -0.00007 0.00015 0.00005 0.00020 2.10249 A15 2.24236 -0.00017 0.00095 0.00216 0.00319 2.24555 A16 2.19824 -0.00067 -0.00065 -0.00460 -0.00516 2.19308 A17 1.84059 0.00085 -0.00043 0.00241 0.00175 1.84235 A18 1.80913 -0.00006 -0.00039 -0.00018 -0.00088 1.80825 A19 2.06031 0.00022 -0.00044 -0.00064 -0.00101 2.05930 A20 1.94310 0.00048 -0.00065 -0.00158 -0.00220 1.94091 A21 1.89434 0.00038 -0.00118 -0.00286 -0.00404 1.89030 A22 1.90187 -0.00011 -0.00100 -0.00046 -0.00145 1.90042 A23 1.91741 -0.00009 -0.00020 -0.00423 -0.00444 1.91297 A24 1.91900 0.00040 0.00030 0.00658 0.00686 1.92586 A25 1.92180 -0.00078 0.00158 -0.00251 -0.00096 1.92084 A26 1.90926 0.00020 0.00049 0.00344 0.00391 1.91317 A27 1.89637 0.00059 -0.00033 0.00181 0.00154 1.89791 A28 1.83741 -0.00008 0.00021 -0.00191 -0.00188 1.83552 A29 1.92239 -0.00002 0.00016 0.00457 0.00477 1.92716 A30 2.01522 -0.00082 0.00056 -0.00449 -0.00375 2.01147 A31 1.85181 0.00041 -0.00095 0.00052 -0.00047 1.85135 A32 1.94042 -0.00005 0.00036 -0.00000 0.00029 1.94071 A33 1.89764 0.00099 -0.00082 0.00446 0.00386 1.90150 A34 1.87394 -0.00115 0.00064 -0.00073 -0.00074 1.87320 A35 1.91685 -0.00008 0.00047 -0.00347 -0.00282 1.91403 A36 1.98007 0.00047 -0.00003 0.00427 0.00454 1.98460 A37 1.91989 -0.00108 0.00058 -0.00853 -0.00809 1.91180 A38 1.87450 0.00082 -0.00081 0.00389 0.00317 1.87767 A39 1.96123 -0.00049 0.00043 -0.00419 -0.00349 1.95774 A40 1.89835 -0.00012 -0.00056 -0.00285 -0.00318 1.89517 A41 1.92618 0.00011 0.00071 0.00146 0.00200 1.92818 A42 1.80759 0.00067 -0.00033 0.00036 -0.00084 1.80674 A43 1.93539 -0.00004 -0.00032 0.00252 0.00240 1.93779 A44 1.93177 -0.00010 -0.00000 0.00259 0.00287 1.93465 A45 1.81018 -0.00009 -0.00016 -0.00471 -0.00554 1.80464 A46 1.96779 -0.00031 0.00003 0.00010 0.00030 1.96809 A47 1.90548 0.00017 0.00023 -0.00063 -0.00019 1.90529 A48 1.93043 0.00041 -0.00080 0.00296 0.00237 1.93280 A49 1.93100 -0.00008 0.00011 0.00125 0.00153 1.93253 A50 1.91677 -0.00011 0.00056 0.00080 0.00124 1.91801 A51 2.07474 0.00019 -0.00026 0.00003 -0.00023 2.07451 A52 2.13092 0.00016 0.00015 0.00098 0.00114 2.13207 A53 2.07751 -0.00034 0.00011 -0.00099 -0.00091 2.07660 A54 2.24703 0.00029 -0.00021 0.00078 0.00066 2.24769 A55 1.82902 0.00002 -0.00009 -0.00128 -0.00151 1.82750 A56 2.20701 -0.00031 0.00030 0.00065 0.00096 2.20797 A57 2.31004 -0.00049 -0.00021 -0.00251 -0.00261 2.30743 A58 1.94804 -0.00001 0.00028 0.00149 0.00163 1.94968 A59 2.02509 0.00051 -0.00008 0.00108 0.00097 2.02606 A60 1.99721 -0.00074 0.00057 -0.00043 -0.00034 1.99688 A61 2.09723 0.00085 -0.00092 0.00141 0.00035 2.09759 A62 2.18853 -0.00009 0.00034 -0.00016 0.00005 2.18858 A63 2.25326 -0.00056 0.00075 0.00174 0.00224 2.25550 A64 2.00855 0.00048 -0.00024 0.00112 0.00052 2.00907 A65 2.02119 0.00010 -0.00052 -0.00197 -0.00285 2.01834 D1 3.02638 0.00029 0.00058 0.00716 0.00775 3.03413 D2 1.12794 0.00005 0.00145 0.00981 0.01124 1.13918 D3 -1.08502 0.00065 0.00083 0.01087 0.01170 -1.07332 D4 -0.96795 0.00033 0.00236 0.01912 0.02146 -0.94648 D5 0.84828 0.00094 0.00096 0.01526 0.01623 0.86450 D6 3.07655 0.00064 0.00160 0.01739 0.01900 3.09555 D7 -2.97611 0.00160 0.00194 0.03062 0.03257 -2.94354 D8 1.48155 0.00114 0.00392 0.03614 0.04006 1.52161 D9 -0.72295 0.00093 0.00314 0.03090 0.03404 -0.68891 D10 3.14004 0.00018 -0.00178 -0.01170 -0.01348 3.12656 D11 1.05048 -0.00047 -0.00084 -0.01769 -0.01854 1.03194 D12 -1.04099 -0.00060 -0.00070 -0.01906 -0.01975 -1.06074 D13 -1.18349 0.00018 -0.00255 -0.01487 -0.01777 -1.20126 D14 3.10890 -0.00028 -0.00205 -0.01125 -0.01292 3.09597 D15 0.98656 -0.00015 -0.00213 -0.01354 -0.01568 0.97088 D16 -2.79491 0.00070 0.00125 0.01763 0.01901 -2.77590 D17 -0.62659 0.00000 0.00185 0.01215 0.01427 -0.61232 D18 1.46675 -0.00011 0.00249 0.01345 0.01603 1.48278 D19 2.59269 0.00009 -0.00476 -0.04224 -0.04703 2.54565 D20 0.44395 -0.00037 -0.00463 -0.04963 -0.05439 0.38956 D21 -1.58898 -0.00067 -0.00427 -0.05201 -0.05625 -1.64524 D22 -0.00117 0.00006 -0.00226 -0.00436 -0.00663 -0.00780 D23 -3.13897 -0.00013 -0.00200 -0.01164 -0.01364 3.13058 D24 -3.13731 0.00010 -0.00230 -0.00281 -0.00511 3.14076 D25 0.00808 -0.00009 -0.00203 -0.01008 -0.01212 -0.00404 D26 1.18837 0.00003 0.00255 0.02376 0.02626 1.21464 D27 -0.87030 0.00023 0.00216 0.02775 0.02994 -0.84036 D28 -3.02817 0.00053 0.00205 0.03033 0.03240 -2.99577 D29 -1.87536 -0.00015 0.00601 0.02425 0.03020 -1.84516 D30 2.34915 0.00004 0.00562 0.02823 0.03388 2.38303 D31 0.19128 0.00034 0.00551 0.03081 0.03634 0.22762 D32 0.05670 0.00033 0.00047 0.01421 0.01470 0.07140 D33 -3.10105 0.00053 0.00059 0.02407 0.02470 -3.07636 D34 3.13292 0.00044 -0.00244 0.01355 0.01111 -3.13916 D35 -0.02484 0.00064 -0.00232 0.02341 0.02110 -0.00374 D36 3.11781 -0.00118 0.00097 -0.04927 -0.04827 3.06953 D37 -0.04458 -0.00010 -0.00186 -0.00861 -0.01044 -0.05503 D38 0.03943 -0.00131 0.00375 -0.04895 -0.04522 -0.00578 D39 -3.12296 -0.00023 0.00092 -0.00828 -0.00738 -3.13034 D40 -3.12990 -0.00059 0.00144 -0.02204 -0.02062 3.13267 D41 0.01726 -0.00085 0.00172 -0.03377 -0.03207 -0.01481 D42 -0.03493 0.00134 -0.00337 0.05086 0.04745 0.01251 D43 3.12872 0.00018 -0.00038 0.00771 0.00732 3.13604 D44 -3.13139 -0.00035 0.00050 -0.01434 -0.01383 3.13797 D45 0.00652 -0.00017 0.00024 -0.00729 -0.00704 -0.00052 D46 -0.01530 0.00055 -0.00077 0.02369 0.02292 0.00763 D47 -3.13479 -0.00067 0.00176 -0.02789 -0.02615 3.12224 D48 3.12123 0.00043 -0.00101 0.01869 0.01769 3.13891 D49 -0.00094 0.00019 -0.00115 0.00685 0.00568 0.00474 D50 0.01204 -0.00054 0.00116 -0.02257 -0.02141 -0.00936 D51 3.13140 0.00069 -0.00139 0.02935 0.02792 -3.12386 D52 1.25174 -0.00040 0.00996 -0.10921 -0.09902 1.15272 D53 -2.94783 -0.00087 0.01018 -0.10434 -0.09437 -3.04221 D54 -0.84790 -0.00027 0.00954 -0.10257 -0.09305 -0.94096 D55 -2.95262 -0.00007 0.00820 -0.10763 -0.09921 -3.05183 D56 -0.86900 -0.00053 0.00842 -0.10277 -0.09457 -0.96357 D57 1.23093 0.00007 0.00778 -0.10100 -0.09325 1.13768 D58 -0.84770 -0.00006 0.00997 -0.10075 -0.09054 -0.93824 D59 1.23592 -0.00052 0.01019 -0.09589 -0.08590 1.15002 D60 -2.94734 0.00008 0.00955 -0.09411 -0.08458 -3.03192 D61 0.55110 -0.00022 0.00179 0.02834 0.03007 0.58116 D62 2.63988 0.00006 0.00073 0.02903 0.02963 2.66952 D63 -1.50786 -0.00017 0.00163 0.02966 0.03128 -1.47658 D64 2.64237 -0.00002 0.00185 0.02663 0.02848 2.67085 D65 -1.55203 0.00026 0.00079 0.02731 0.02805 -1.52398 D66 0.58341 0.00004 0.00169 0.02795 0.02970 0.61311 D67 -1.53028 -0.00012 0.00128 0.02401 0.02533 -1.50494 D68 0.55851 0.00016 0.00022 0.02470 0.02490 0.58341 D69 2.69395 -0.00007 0.00112 0.02533 0.02655 2.72050 D70 -2.12586 0.00030 0.00612 0.07047 0.07667 -2.04920 D71 -0.08021 0.00031 0.00547 0.06528 0.07075 -0.00946 D72 1.99237 0.00055 0.00512 0.06975 0.07481 2.06718 D73 2.06020 -0.00045 0.00673 0.06276 0.06954 2.12974 D74 -2.17733 -0.00043 0.00608 0.05757 0.06362 -2.11371 D75 -0.10475 -0.00019 0.00573 0.06204 0.06768 -0.03706 D76 -0.06525 0.00004 0.00659 0.06807 0.07463 0.00938 D77 1.98040 0.00005 0.00594 0.06288 0.06871 2.04911 D78 -2.23020 0.00029 0.00559 0.06734 0.07277 -2.15743 D79 1.81332 -0.00044 -0.00414 -0.06124 -0.06544 1.74788 D80 -0.30077 -0.00024 -0.00366 -0.06010 -0.06375 -0.36452 D81 -2.42869 -0.00032 -0.00390 -0.06397 -0.06798 -2.49667 D82 -0.27588 -0.00017 -0.00419 -0.05524 -0.05948 -0.33536 D83 -2.38997 0.00004 -0.00371 -0.05410 -0.05780 -2.44776 D84 1.76530 -0.00005 -0.00395 -0.05797 -0.06202 1.70328 D85 -2.35095 -0.00045 -0.00363 -0.05965 -0.06322 -2.41417 D86 1.81815 -0.00024 -0.00315 -0.05851 -0.06153 1.75661 D87 -0.30977 -0.00033 -0.00338 -0.06238 -0.06576 -0.37553 D88 0.00445 -0.00017 -0.00023 -0.01017 -0.01040 -0.00595 D89 3.14029 0.00009 -0.00053 0.00196 0.00145 -3.14145 D90 -3.13334 -0.00037 0.00003 -0.01746 -0.01742 3.13243 D91 0.00250 -0.00010 -0.00027 -0.00532 -0.00557 -0.00307 D92 0.00553 0.00010 0.00044 0.00565 0.00612 0.01164 D93 -3.13150 -0.00011 0.00068 -0.00398 -0.00332 -3.13481 D94 3.13145 0.00030 0.00055 0.01522 0.01580 -3.13593 D95 -0.00557 0.00009 0.00079 0.00558 0.00637 0.00080 Item Value Threshold Converged? Maximum Force 0.006070 0.002500 NO RMS Force 0.000846 0.001667 YES Maximum Displacement 0.398553 0.010000 NO RMS Displacement 0.091156 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.610205 0.000000 3 O 1.612850 2.479350 0.000000 4 O 1.629405 2.482113 2.590159 0.000000 5 O 6.099485 4.682775 7.097309 6.626613 0.000000 6 O 4.354570 2.848887 4.963200 4.477683 3.408991 7 O 1.474363 2.660394 2.583169 2.625940 6.458359 8 N 9.385208 8.542579 9.637704 8.430453 9.059956 9 N 6.430164 5.064346 6.924265 6.153904 4.586348 10 N 8.040629 6.829546 8.229643 7.584839 6.770853 11 N 8.005236 7.270734 8.581371 6.901287 7.838730 12 N 6.279833 5.316763 7.092738 5.458409 5.473560 13 C 2.641771 1.444239 3.861794 3.044183 3.597736 14 C 5.749362 4.240019 6.379188 5.771610 3.201404 15 C 3.928890 2.399561 4.828931 4.362321 2.479428 16 C 5.210002 3.819025 6.294612 5.473122 1.422713 17 C 6.097729 4.668738 7.045912 6.072439 2.400860 18 C 8.271027 7.383568 8.667398 7.340582 7.817962 19 C 6.610577 5.466023 7.191316 5.989689 5.452388 20 C 7.616740 6.533386 7.989153 6.930652 6.686516 21 C 7.365444 6.008086 7.610606 7.134612 5.599606 22 C 7.058514 6.307080 7.824816 5.990254 6.772293 23 H 2.171101 3.354640 2.988491 0.975607 7.457875 24 H 2.168789 2.603947 0.975396 2.699528 7.144690 25 H 5.861526 4.567805 6.904217 6.555974 0.969981 26 H 9.933177 9.203455 10.207963 8.855532 9.857131 27 H 9.769023 8.849940 9.904215 8.932831 9.274444 28 H 2.877951 2.077168 4.260672 3.498048 3.552532 29 H 2.900756 2.084581 4.205109 2.677856 4.136703 30 H 6.322981 4.742690 6.801350 6.555975 3.203218 31 H 4.142690 2.596834 4.834376 4.923976 2.447655 32 H 5.163219 4.009454 6.454284 5.288426 2.080380 33 H 7.114650 5.651450 8.045006 7.153049 2.433114 34 H 6.190620 4.925640 7.233386 5.886617 3.269185 35 H 7.667820 6.233134 7.800601 7.650115 5.572286 36 H 7.147778 6.570129 8.051047 5.951565 7.130477 6 7 8 9 10 6 O 0.000000 7 O 5.427172 0.000000 8 N 6.527390 10.711355 0.000000 9 N 2.330417 7.599457 4.627519 0.000000 10 N 4.349213 9.360456 3.066314 2.264545 0.000000 11 N 5.518495 9.186258 2.324173 4.045493 3.719017 12 N 3.412415 7.352249 4.175694 2.463481 3.597227 13 C 2.395318 3.308509 8.263853 4.539781 6.573902 14 C 1.421572 6.761197 6.045414 1.445499 3.640290 15 C 1.426912 4.674757 7.812396 3.553328 5.705875 16 C 2.410304 5.740425 7.991357 3.701200 5.963487 17 C 2.350366 6.865581 6.723794 2.518827 4.708479 18 C 5.344396 9.548629 1.354023 3.528026 2.558790 19 C 3.106440 7.801005 3.648290 1.390524 2.304924 20 C 4.212975 8.901280 2.420545 2.207608 1.387469 21 C 3.354635 8.618439 4.275966 1.387181 1.306190 22 C 4.662272 8.141666 3.539359 3.563312 4.026037 23 H 5.441534 2.739675 9.051950 7.061741 8.429324 24 H 4.613737 3.412747 8.858915 6.373014 7.486541 25 H 3.906882 6.016168 9.864864 5.396699 7.605078 26 H 7.336896 11.237394 1.010604 5.523124 4.073717 27 H 6.725175 11.135277 1.010126 4.734838 2.789371 28 H 3.348879 3.019610 9.258684 5.465214 7.578049 29 H 2.604035 3.654191 7.636835 4.360744 6.309525 30 H 2.078941 7.303071 6.599922 2.044513 3.854076 31 H 2.074738 4.776070 8.586586 4.178454 6.231814 32 H 3.149570 5.514575 8.342756 4.401789 6.642764 33 H 3.285141 7.819039 7.117846 3.038794 5.010695 34 H 2.795613 6.974760 6.201654 2.621667 4.662775 35 H 3.621452 8.890171 5.193138 2.148469 2.127483 36 H 5.271002 8.105117 4.380092 4.488262 5.116185 11 12 13 14 15 11 N 0.000000 12 N 2.419648 0.000000 13 C 6.772388 4.570797 0.000000 14 C 5.200407 3.135702 3.560870 0.000000 15 C 6.565166 4.262251 1.515596 2.310017 0.000000 16 C 6.607078 4.200538 2.578240 2.408679 1.563526 17 C 5.491591 3.202281 3.562511 1.536374 2.432073 18 C 1.345321 2.822361 6.999368 4.884732 6.567329 19 C 2.678700 1.341206 4.896942 2.556238 4.263381 20 C 2.375112 2.445869 6.147064 3.627703 5.499588 21 C 4.432846 3.528066 5.701443 2.520184 4.656402 22 C 1.341396 1.336837 5.654851 4.435346 5.528391 23 H 7.460270 6.175344 3.886899 6.714867 5.274099 24 H 7.958270 6.625770 3.976849 5.992282 4.762384 25 H 8.560795 6.158690 3.537160 3.981006 2.713653 26 H 2.513205 4.730194 8.918687 6.911929 8.579603 27 H 3.243832 4.786700 8.645410 6.178979 8.072266 28 H 7.660765 5.405661 1.096917 4.365761 2.157817 29 H 5.962165 3.838082 1.094799 3.646190 2.152599 30 H 6.057707 4.154371 4.207104 1.100015 2.781589 31 H 7.517906 5.264740 2.150392 2.853889 1.100641 32 H 6.702355 4.299452 2.593179 3.283861 2.210818 33 H 6.046408 3.932084 4.539883 2.202793 3.311304 34 H 4.705405 2.400703 3.757241 2.156682 2.996836 35 H 5.514621 4.516252 6.015654 2.786038 4.824461 36 H 2.057104 2.059044 5.841793 5.165429 5.931916 16 17 18 19 20 16 C 0.000000 17 C 1.532916 0.000000 18 C 6.700108 5.468068 0.000000 19 C 4.345386 3.148739 2.383090 0.000000 20 C 5.668741 4.409381 1.411219 1.397556 0.000000 21 C 4.912231 3.733609 3.513236 2.211923 2.117503 22 C 5.484842 4.497148 2.302835 2.209767 2.659062 23 H 6.312307 6.943796 7.998885 6.802168 7.708943 24 H 6.271125 6.823724 7.956453 6.613978 7.291616 25 H 1.959554 3.248212 8.602008 6.227556 7.494776 26 H 8.736318 7.493663 2.046462 4.429495 3.325957 27 H 8.300981 7.004567 2.058425 4.009555 2.635905 28 H 2.793874 4.078179 7.967301 5.833937 7.134124 29 H 2.872862 3.538892 6.350210 4.404595 5.670477 30 H 2.883578 2.189176 5.561451 3.380106 4.203777 31 H 2.166957 3.137505 7.398325 5.097162 6.235076 32 H 1.099663 2.181486 7.007784 4.760853 6.144826 33 H 2.174627 1.092325 5.936288 3.753399 4.857377 34 H 2.173439 1.091001 4.894628 2.726677 4.055122 35 H 5.127718 4.082512 4.551083 3.241070 3.178086 36 H 5.804589 4.988252 3.265987 3.202015 3.749539 21 22 23 24 25 21 C 0.000000 22 C 4.352591 0.000000 23 H 8.044745 6.570799 0.000000 24 H 6.947495 7.313033 3.226172 0.000000 25 H 6.428116 7.440678 7.331659 7.080522 0.000000 26 H 5.265498 3.846837 9.395827 9.437340 10.645258 27 H 4.088320 4.356889 9.602606 9.083557 10.102748 28 H 6.661256 6.472031 4.173515 4.596401 3.222268 29 H 5.605941 4.795021 3.478899 4.222580 4.213524 30 H 2.571591 5.416443 7.520314 6.412597 3.995311 31 H 5.077872 6.546580 5.824813 4.832854 2.490472 32 H 5.710689 5.466520 6.022560 6.529076 2.304378 33 H 4.018752 5.147954 8.020694 7.829122 3.380651 34 H 3.939618 3.612480 6.691532 6.991383 4.021041 35 H 1.085284 5.417524 8.592052 7.153395 6.380892 36 H 5.391911 1.090979 6.406937 7.629261 7.720704 26 27 28 29 30 26 H 0.000000 27 H 1.754080 0.000000 28 H 9.892335 9.668124 0.000000 29 H 8.209479 8.121893 1.791130 0.000000 30 H 7.528761 6.578764 4.931832 4.508127 0.000000 31 H 9.404655 8.748836 2.523600 3.059065 2.917097 32 H 8.997509 8.767087 2.538475 2.650108 3.915907 33 H 7.905753 7.330359 4.937009 4.587301 2.428204 34 H 6.875375 6.620493 4.296691 3.406772 3.049162 35 H 6.199137 4.861848 6.930594 6.108073 2.385716 36 H 4.494068 5.276158 6.540879 4.868239 6.203751 31 32 33 34 35 31 H 0.000000 32 H 2.931469 0.000000 33 H 3.798760 2.797987 0.000000 34 H 3.908144 2.341789 1.787316 0.000000 35 H 5.014178 6.056263 4.226101 4.535685 0.000000 36 H 7.003604 5.577202 5.657790 3.992613 6.440660 36 36 H 0.000000 Framework group C1[X(C10H14N5O6P)] Deg. of freedom 102 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.987442 -1.382593 0.155270 2 8 0 -2.955132 -0.205652 0.531973 3 8 0 -4.186404 -2.074881 1.598335 4 8 0 -2.999011 -2.368613 -0.684809 5 8 0 -1.237966 4.017981 -0.536036 6 8 0 -0.367237 0.970661 0.719706 7 8 0 -5.256261 -1.038017 -0.511898 8 7 0 5.366929 -2.123167 0.326789 9 7 0 1.963117 0.986131 0.727110 10 7 0 3.758981 0.063805 1.752951 11 7 0 3.846397 -1.883138 -1.414517 12 7 0 2.009481 -0.308885 -1.368009 13 6 0 -2.386610 0.608590 -0.516653 14 6 0 0.778151 1.803415 0.595315 15 6 0 -1.476734 1.639223 0.121276 16 6 0 -0.900969 2.682193 -0.891305 17 6 0 0.616490 2.509613 -0.759527 18 6 0 4.275163 -1.514541 -0.193786 19 6 0 2.462637 0.032124 -0.152610 20 6 0 3.571107 -0.509856 0.503677 21 6 0 2.796336 0.942817 1.835325 22 6 0 2.760782 -1.271808 -1.911569 23 1 0 -3.515864 -3.057502 -1.143181 24 1 0 -3.331317 -2.327414 1.993872 25 1 0 -2.192572 4.137525 -0.659733 26 1 0 5.830911 -2.843991 -0.208424 27 1 0 5.709115 -1.863781 1.241110 28 1 0 -3.199519 1.103221 -1.062314 29 1 0 -1.814441 -0.023645 -1.203301 30 1 0 0.815884 2.529881 1.420456 31 1 0 -2.033191 2.195317 0.891033 32 1 0 -1.232384 2.461480 -1.916346 33 1 0 1.120425 3.478131 -0.794099 34 1 0 1.001475 1.862417 -1.548962 35 1 0 2.611164 1.594711 2.683020 36 1 0 2.465574 -1.593144 -2.911485 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3765472 0.1386242 0.1164656 362 basis functions, 696 primitive gaussians, 362 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2036.5084464897 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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) 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) 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) = -1456.02190784 A.U. after 12 cycles Convg = 0.7318D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003338635 RMS 0.000684379 Step number 6 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.01D-01 RLast= 4.53D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00194 0.00280 0.00792 0.01168 0.01350 Eigenvalues --- 0.01807 0.02111 0.02183 0.02219 0.02249 Eigenvalues --- 0.02266 0.02298 0.02367 0.02391 0.02431 Eigenvalues --- 0.02872 0.02895 0.02915 0.03505 0.03919 Eigenvalues --- 0.04323 0.04535 0.04737 0.04950 0.05260 Eigenvalues --- 0.05287 0.05417 0.05514 0.05544 0.05760 Eigenvalues --- 0.06100 0.06228 0.06713 0.07695 0.08100 Eigenvalues --- 0.08749 0.11583 0.12282 0.13877 0.14095 Eigenvalues --- 0.14369 0.15078 0.15669 0.15972 0.16000 Eigenvalues --- 0.16000 0.16003 0.16006 0.16027 0.16811 Eigenvalues --- 0.17047 0.19250 0.20457 0.21313 0.21934 Eigenvalues --- 0.22089 0.23630 0.23739 0.24167 0.24948 Eigenvalues --- 0.24956 0.25004 0.25011 0.25859 0.26262 Eigenvalues --- 0.27518 0.27953 0.28102 0.33891 0.34061 Eigenvalues --- 0.34205 0.34228 0.34273 0.34435 0.34520 Eigenvalues --- 0.38399 0.38824 0.39838 0.40102 0.41704 Eigenvalues --- 0.43454 0.44045 0.44649 0.49235 0.50161 Eigenvalues --- 0.50675 0.50943 0.51136 0.52185 0.53054 Eigenvalues --- 0.53975 0.55881 0.56498 0.61090 0.62970 Eigenvalues --- 0.65154 0.66598 0.77113 0.81328 0.93648 Eigenvalues --- 0.99789 1.019291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.354 < 0.670 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.93872 0.16044 -0.11837 0.01921 Cosine: 0.938 > 0.710 Length: 1.099 GDIIS step was calculated using 4 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.07411398 RMS(Int)= 0.00108682 Iteration 2 RMS(Cart)= 0.00191520 RMS(Int)= 0.00021448 Iteration 3 RMS(Cart)= 0.00000139 RMS(Int)= 0.00021448 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021448 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04285 -0.00291 0.00118 0.00252 0.00369 3.04654 R2 3.04785 -0.00235 0.00116 0.00484 0.00600 3.05385 R3 3.07913 -0.00188 0.00148 0.00610 0.00758 3.08670 R4 2.78614 -0.00113 -0.00016 -0.00086 -0.00102 2.78512 R5 2.72922 -0.00117 0.00051 0.00376 0.00427 2.73348 R6 1.84323 -0.00289 0.00045 -0.00144 -0.00099 1.84224 R7 1.84363 -0.00334 0.00052 -0.00264 -0.00212 1.84151 R8 2.68854 0.00016 0.00026 -0.00041 -0.00015 2.68839 R9 1.83300 0.00016 0.00001 0.00030 0.00031 1.83331 R10 2.68638 0.00005 -0.00033 0.00160 0.00160 2.68798 R11 2.69647 -0.00008 -0.00007 0.00217 0.00205 2.69852 R12 2.55873 -0.00149 -0.00004 -0.00233 -0.00237 2.55637 R13 1.90977 -0.00222 0.00018 -0.00282 -0.00263 1.90713 R14 1.90886 -0.00217 0.00016 -0.00268 -0.00252 1.90634 R15 2.73160 0.00002 0.00033 -0.00092 -0.00058 2.73102 R16 2.62771 -0.00143 0.00032 -0.00310 -0.00276 2.62494 R17 2.62139 -0.00113 0.00010 -0.00149 -0.00137 2.62002 R18 2.62194 -0.00150 0.00005 -0.00142 -0.00140 2.62054 R19 2.46834 0.00099 0.00007 0.00197 0.00204 2.47038 R20 2.54229 0.00052 0.00010 0.00073 0.00083 2.54311 R21 2.53487 0.00016 0.00002 0.00023 0.00026 2.53513 R22 2.53451 0.00047 0.00017 -0.00051 -0.00034 2.53417 R23 2.52626 0.00038 0.00027 0.00007 0.00035 2.52661 R24 2.86406 -0.00023 0.00038 -0.00013 0.00025 2.86431 R25 2.07287 -0.00009 -0.00024 -0.00022 -0.00046 2.07241 R26 2.06887 0.00009 0.00017 -0.00079 -0.00063 2.06824 R27 2.90333 -0.00019 0.00036 -0.00436 -0.00372 2.89961 R28 2.07873 -0.00015 -0.00007 -0.00039 -0.00046 2.07827 R29 2.95464 -0.00037 0.00021 -0.00001 -0.00017 2.95446 R30 2.07991 -0.00017 0.00009 -0.00123 -0.00114 2.07877 R31 2.89679 -0.00039 -0.00021 -0.00286 -0.00323 2.89356 R32 2.07806 -0.00004 0.00006 -0.00028 -0.00021 2.07785 R33 2.06420 0.00006 -0.00004 0.00033 0.00028 2.06448 R34 2.06169 0.00015 -0.00016 0.00098 0.00082 2.06251 R35 2.66682 -0.00010 0.00001 -0.00070 -0.00070 2.66611 R36 2.64100 0.00012 0.00005 -0.00005 -0.00002 2.64098 R37 2.05089 -0.00152 0.00010 -0.00253 -0.00243 2.04846 R38 2.06165 -0.00175 0.00020 -0.00319 -0.00299 2.05866 A1 1.75535 0.00060 -0.00012 0.00079 0.00073 1.75607 A2 1.74571 0.00083 0.00070 0.00132 0.00208 1.74779 A3 2.07918 -0.00049 0.00004 -0.00163 -0.00161 2.07757 A4 1.85083 -0.00007 0.00028 -0.00066 -0.00029 1.85054 A5 1.98126 0.00004 -0.00036 0.00324 0.00286 1.98412 A6 2.01548 -0.00069 -0.00052 -0.00285 -0.00338 2.01211 A7 2.08816 -0.00049 -0.00103 -0.00706 -0.00809 2.08007 A8 1.94530 0.00050 -0.00196 0.00192 -0.00003 1.94527 A9 1.92640 0.00009 -0.00039 -0.00274 -0.00313 1.92327 A10 1.89334 -0.00036 0.00027 -0.00288 -0.00261 1.89073 A11 1.89159 -0.00002 -0.00010 0.00743 0.00626 1.89786 A12 2.07966 0.00009 0.00003 0.00022 0.00025 2.07990 A13 2.10101 0.00001 -0.00007 0.00038 0.00031 2.10132 A14 2.10249 -0.00010 0.00004 -0.00061 -0.00056 2.10193 A15 2.24555 0.00022 0.00093 0.00018 0.00099 2.24654 A16 2.19308 -0.00031 -0.00047 -0.00334 -0.00392 2.18916 A17 1.84235 0.00006 -0.00061 0.00201 0.00136 1.84370 A18 1.80825 0.00014 -0.00028 0.00067 0.00036 1.80861 A19 2.05930 0.00047 0.00001 0.00110 0.00114 2.06044 A20 1.94091 0.00133 0.00038 0.00268 0.00309 1.94400 A21 1.89030 -0.00009 -0.00050 -0.00131 -0.00181 1.88849 A22 1.90042 0.00026 -0.00120 0.00259 0.00138 1.90180 A23 1.91297 -0.00006 0.00014 -0.00168 -0.00153 1.91145 A24 1.92586 -0.00043 -0.00055 0.00029 -0.00027 1.92558 A25 1.92084 0.00021 0.00188 -0.00217 -0.00028 1.92056 A26 1.91317 0.00010 0.00020 0.00226 0.00245 1.91562 A27 1.89791 -0.00024 -0.00041 -0.00011 -0.00039 1.89752 A28 1.83552 0.00000 0.00020 -0.00273 -0.00283 1.83270 A29 1.92716 -0.00006 -0.00035 0.00132 0.00101 1.92818 A30 2.01147 0.00038 0.00120 -0.00095 0.00050 2.01196 A31 1.85135 0.00027 -0.00063 0.00495 0.00427 1.85562 A32 1.94071 -0.00038 -0.00007 -0.00245 -0.00259 1.93812 A33 1.90150 0.00027 -0.00101 0.00204 0.00140 1.90290 A34 1.87320 0.00002 0.00069 -0.00031 -0.00059 1.87261 A35 1.91403 -0.00023 0.00051 -0.00347 -0.00273 1.91130 A36 1.98460 -0.00063 -0.00052 -0.00116 -0.00123 1.98337 A37 1.91180 0.00011 0.00117 -0.00451 -0.00356 1.90823 A38 1.87767 0.00046 -0.00080 0.00736 0.00668 1.88435 A39 1.95774 -0.00022 0.00073 -0.00525 -0.00413 1.95361 A40 1.89517 -0.00002 0.00019 -0.00320 -0.00262 1.89256 A41 1.92818 -0.00003 0.00025 -0.00019 -0.00022 1.92796 A42 1.80674 0.00013 -0.00029 -0.00163 -0.00328 1.80346 A43 1.93779 0.00013 -0.00036 0.00511 0.00512 1.94291 A44 1.93465 0.00003 -0.00057 0.00506 0.00491 1.93956 A45 1.80464 0.00005 0.00005 -0.00726 -0.00822 1.79642 A46 1.96809 -0.00005 -0.00007 0.00215 0.00241 1.97049 A47 1.90529 0.00001 0.00073 -0.00146 -0.00047 1.90481 A48 1.93280 0.00021 -0.00082 0.00584 0.00537 1.93816 A49 1.93253 -0.00015 -0.00014 0.00069 0.00077 1.93330 A50 1.91801 -0.00007 0.00026 -0.00031 -0.00023 1.91778 A51 2.07451 0.00012 -0.00023 0.00084 0.00061 2.07513 A52 2.13207 -0.00006 0.00020 0.00020 0.00040 2.13247 A53 2.07660 -0.00006 0.00002 -0.00103 -0.00101 2.07559 A54 2.24769 0.00053 0.00014 0.00239 0.00252 2.25021 A55 1.82750 0.00052 0.00030 -0.00006 0.00026 1.82776 A56 2.20797 -0.00105 -0.00044 -0.00231 -0.00276 2.20521 A57 2.30743 -0.00008 -0.00022 -0.00146 -0.00167 2.30577 A58 1.94968 -0.00042 -0.00003 -0.00032 -0.00037 1.94930 A59 2.02606 0.00050 0.00025 0.00180 0.00205 2.02811 A60 1.99688 -0.00028 0.00051 -0.00207 -0.00156 1.99532 A61 2.09759 0.00056 -0.00039 0.00428 0.00385 2.10144 A62 2.18858 -0.00026 -0.00013 -0.00200 -0.00215 2.18642 A63 2.25550 -0.00119 -0.00023 -0.00217 -0.00249 2.25300 A64 2.00907 0.00055 0.00029 0.00171 0.00185 2.01092 A65 2.01834 0.00067 -0.00007 0.00110 0.00088 2.01922 D1 3.03413 0.00035 0.00080 0.00891 0.00963 3.04376 D2 1.13918 0.00006 0.00008 0.00906 0.00922 1.14840 D3 -1.07332 0.00058 0.00020 0.01275 0.01295 -1.06037 D4 -0.94648 0.00017 0.00010 0.01741 0.01754 -0.92894 D5 0.86450 0.00125 0.00106 0.01892 0.01995 0.88445 D6 3.09555 0.00033 0.00038 0.01698 0.01735 3.11290 D7 -2.94354 0.00148 0.00090 0.03458 0.03544 -2.90810 D8 1.52161 0.00058 0.00054 0.03345 0.03403 1.55564 D9 -0.68891 0.00107 0.00114 0.03175 0.03290 -0.65601 D10 3.12656 -0.00042 -0.00123 -0.01482 -0.01604 3.11052 D11 1.03194 0.00000 0.00046 -0.01591 -0.01545 1.01649 D12 -1.06074 -0.00025 0.00087 -0.01923 -0.01836 -1.07910 D13 -1.20126 0.00006 -0.00116 -0.00526 -0.00700 -1.20826 D14 3.09597 0.00004 -0.00134 0.00148 0.00074 3.09671 D15 0.97088 0.00004 -0.00090 -0.00259 -0.00350 0.96738 D16 -2.77590 -0.00003 -0.00065 0.02098 0.02049 -2.75541 D17 -0.61232 0.00029 0.00067 0.01817 0.01919 -0.59312 D18 1.48278 -0.00018 0.00054 0.01435 0.01500 1.49778 D19 2.54565 -0.00083 -0.00231 -0.06530 -0.06764 2.47802 D20 0.38956 -0.00024 -0.00150 -0.06493 -0.06661 0.32295 D21 -1.64524 -0.00067 -0.00120 -0.07165 -0.07277 -1.71800 D22 -0.00780 -0.00002 -0.00136 -0.00185 -0.00320 -0.01101 D23 3.13058 0.00017 -0.00056 0.00080 0.00024 3.13082 D24 3.14076 -0.00003 -0.00149 -0.00114 -0.00263 3.13813 D25 -0.00404 0.00016 -0.00069 0.00151 0.00081 -0.00323 D26 1.21464 -0.00022 -0.00075 -0.00005 -0.00086 1.21377 D27 -0.84036 -0.00029 -0.00146 0.00410 0.00270 -0.83766 D28 -2.99577 -0.00026 -0.00171 0.00414 0.00246 -2.99330 D29 -1.84516 0.00030 0.00330 0.02106 0.02427 -1.82089 D30 2.38303 0.00022 0.00258 0.02521 0.02784 2.41087 D31 0.22762 0.00026 0.00234 0.02525 0.02760 0.25522 D32 0.07140 0.00007 -0.00044 0.01411 0.01373 0.08513 D33 -3.07636 0.00002 -0.00087 0.01617 0.01537 -3.06099 D34 -3.13916 -0.00038 -0.00383 -0.00388 -0.00774 3.13629 D35 -0.00374 -0.00043 -0.00426 -0.00182 -0.00609 -0.00983 D36 3.06953 0.00069 0.00442 -0.00584 -0.00135 3.06818 D37 -0.05503 -0.00033 -0.00185 -0.01851 -0.02033 -0.07536 D38 -0.00578 0.00110 0.00768 0.01127 0.01895 0.01317 D39 -3.13034 0.00008 0.00141 -0.00140 -0.00002 -3.13037 D40 3.13267 0.00064 0.00328 0.01002 0.01330 -3.13721 D41 -0.01481 0.00092 0.00434 0.01370 0.01804 0.00323 D42 0.01251 -0.00123 -0.00740 -0.01526 -0.02263 -0.01012 D43 3.13604 -0.00013 -0.00077 -0.00175 -0.00252 3.13353 D44 3.13797 0.00038 0.00136 0.00664 0.00801 -3.13721 D45 -0.00052 0.00019 0.00060 0.00408 0.00468 0.00416 D46 0.00763 -0.00062 -0.00249 -0.01096 -0.01344 -0.00582 D47 3.12224 0.00093 0.00402 0.01972 0.02375 -3.13720 D48 3.13891 -0.00026 -0.00249 -0.00031 -0.00280 3.13611 D49 0.00474 -0.00021 -0.00198 -0.00281 -0.00479 -0.00005 D50 -0.00936 0.00060 0.00304 0.00990 0.01295 0.00358 D51 -3.12386 -0.00095 -0.00351 -0.02091 -0.02440 3.13492 D52 1.15272 0.00013 0.01950 -0.04498 -0.02513 1.12759 D53 -3.04221 -0.00007 0.01934 -0.04469 -0.02569 -3.06790 D54 -0.94096 0.00018 0.01879 -0.03928 -0.02052 -0.96147 D55 -3.05183 0.00013 0.01739 -0.04245 -0.02471 -3.07654 D56 -0.96357 -0.00007 0.01722 -0.04217 -0.02528 -0.98885 D57 1.13768 0.00018 0.01668 -0.03675 -0.02010 1.11758 D58 -0.93824 0.00012 0.01848 -0.04085 -0.02201 -0.96025 D59 1.15002 -0.00008 0.01832 -0.04057 -0.02257 1.12744 D60 -3.03192 0.00017 0.01778 -0.03515 -0.01740 -3.04931 D61 0.58116 -0.00019 0.00068 0.03507 0.03563 0.61679 D62 2.66952 0.00006 -0.00031 0.03870 0.03820 2.70771 D63 -1.47658 -0.00005 0.00049 0.03872 0.03919 -1.43739 D64 2.67085 -0.00027 0.00100 0.03248 0.03345 2.70431 D65 -1.52398 -0.00001 0.00001 0.03610 0.03603 -1.48796 D66 0.61311 -0.00012 0.00081 0.03612 0.03702 0.65013 D67 -1.50494 0.00007 0.00100 0.03643 0.03746 -1.46748 D68 0.58341 0.00033 0.00000 0.04006 0.04004 0.62344 D69 2.72050 0.00022 0.00080 0.04008 0.04103 2.76153 D70 -2.04920 0.00016 0.00138 0.09104 0.09255 -1.95665 D71 -0.00946 0.00010 0.00179 0.08382 0.08564 0.07618 D72 2.06718 0.00027 0.00078 0.09134 0.09205 2.15923 D73 2.12974 0.00020 0.00249 0.08941 0.09197 2.22171 D74 -2.11371 0.00014 0.00290 0.08220 0.08506 -2.02864 D75 -0.03706 0.00031 0.00189 0.08971 0.09147 0.05440 D76 0.00938 0.00014 0.00191 0.09065 0.09253 0.10190 D77 2.04911 0.00008 0.00232 0.08343 0.08562 2.13474 D78 -2.15743 0.00025 0.00131 0.09094 0.09203 -2.06540 D79 1.74788 -0.00018 -0.00056 -0.07876 -0.07938 1.66851 D80 -0.36452 -0.00025 -0.00009 -0.08002 -0.08009 -0.44462 D81 -2.49667 -0.00020 0.00025 -0.08410 -0.08403 -2.58070 D82 -0.33536 0.00003 -0.00136 -0.07037 -0.07173 -0.40709 D83 -2.44776 -0.00005 -0.00089 -0.07163 -0.07245 -2.52021 D84 1.70328 -0.00000 -0.00055 -0.07571 -0.07638 1.62689 D85 -2.41417 -0.00022 -0.00050 -0.07792 -0.07828 -2.49244 D86 1.75661 -0.00029 -0.00002 -0.07917 -0.07900 1.67762 D87 -0.37553 -0.00024 0.00031 -0.08326 -0.08293 -0.45846 D88 -0.00595 0.00020 0.00054 0.00275 0.00328 -0.00267 D89 -3.14145 -0.00008 -0.00056 -0.00106 -0.00162 3.14012 D90 3.13243 0.00039 0.00133 0.00541 0.00673 3.13916 D91 -0.00307 0.00011 0.00023 0.00160 0.00183 -0.00124 D92 0.01164 -0.00028 0.00009 -0.00732 -0.00723 0.00441 D93 -3.13481 -0.00006 0.00096 -0.00429 -0.00332 -3.13813 D94 -3.13593 -0.00032 -0.00032 -0.00530 -0.00562 -3.14155 D95 0.00080 -0.00010 0.00055 -0.00227 -0.00171 -0.00091 Item Value Threshold Converged? Maximum Force 0.003339 0.002500 NO RMS Force 0.000684 0.001667 YES Maximum Displacement 0.283239 0.010000 NO RMS Displacement 0.073903 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.612160 0.000000 3 O 1.616027 2.484046 0.000000 4 O 1.633414 2.488854 2.595618 0.000000 5 O 6.141662 4.716555 7.138139 6.661381 0.000000 6 O 4.351175 2.835463 4.962239 4.497286 3.361807 7 O 1.473824 2.660389 2.587851 2.626154 6.509551 8 N 9.234303 8.419574 9.462274 8.268920 9.030923 9 N 6.382752 5.020793 6.886414 6.101563 4.531103 10 N 7.977068 6.771099 8.167451 7.517994 6.704710 11 N 7.823827 7.128421 8.376104 6.696457 7.843833 12 N 6.138713 5.201999 6.946761 5.296419 5.485769 13 C 2.639186 1.446497 3.866452 3.049811 3.632373 14 C 5.733653 4.226188 6.379574 5.752104 3.139190 15 C 3.927892 2.399910 4.837417 4.373919 2.475851 16 C 5.207383 3.820505 6.301655 5.473372 1.422632 17 C 6.041491 4.627003 7.010000 5.997797 2.397128 18 C 8.121259 7.261306 8.497531 7.176827 7.798504 19 C 6.506093 5.375793 7.084749 5.874946 5.427188 20 C 7.507092 6.439181 7.871226 6.812467 6.648760 21 C 7.325485 5.968439 7.580266 7.092246 5.521736 22 C 6.883989 6.171375 7.635056 5.787616 6.792005 23 H 2.171791 3.355304 3.007163 0.974487 7.478674 24 H 2.171273 2.600716 0.974871 2.712274 7.166444 25 H 5.938815 4.628090 6.971689 6.633388 0.970145 26 H 9.760738 9.066103 10.004257 8.670232 9.837231 27 H 9.640042 8.742077 9.755327 8.797475 9.229733 28 H 2.867497 2.079936 4.257376 3.494262 3.624781 29 H 2.902547 2.085201 4.211861 2.686550 4.153136 30 H 6.351966 4.770880 6.857511 6.576171 3.095531 31 H 4.141479 2.601958 4.847989 4.936483 2.452348 32 H 5.161589 4.014417 6.461872 5.308002 2.080068 33 H 7.082154 5.639548 8.040880 7.082663 2.451500 34 H 6.046307 4.806308 7.108227 5.719870 3.286871 35 H 7.666180 6.226378 7.817897 7.645481 5.474878 36 H 6.932379 6.408118 7.816530 5.697416 7.172408 6 7 8 9 10 6 O 0.000000 7 O 5.413993 0.000000 8 N 6.515781 10.567854 0.000000 9 N 2.330522 7.549184 4.625382 0.000000 10 N 4.340515 9.296883 3.063429 2.263684 0.000000 11 N 5.515292 9.014692 2.323889 4.045012 3.717377 12 N 3.420018 7.217922 4.173545 2.463478 3.595360 13 C 2.397489 3.295865 8.193547 4.508652 6.537385 14 C 1.422416 6.737865 6.042803 1.445191 3.638149 15 C 1.427996 4.660048 7.795235 3.553930 5.700583 16 C 2.410555 5.727582 8.006327 3.699845 5.960702 17 C 2.346888 6.802727 6.728442 2.517283 4.711135 18 C 5.336878 9.406991 1.352771 3.527339 2.556828 19 C 3.105607 7.700322 3.648061 1.389061 2.304012 20 C 4.205418 8.796320 2.419394 2.206661 1.386728 21 C 3.341233 8.575405 4.274717 1.386454 1.307271 22 C 4.667999 7.976003 3.539422 3.564463 4.025979 23 H 5.456575 2.727137 8.889932 7.006227 8.366285 24 H 4.611090 3.416176 8.676433 6.331515 7.419306 25 H 3.866619 6.106049 9.845724 5.349989 7.544673 26 H 7.324783 11.073195 1.009211 5.520061 4.069494 27 H 6.711261 11.011812 1.008792 4.732256 2.786755 28 H 3.351263 2.996126 9.199677 5.443960 7.550036 29 H 2.615415 3.648678 7.556693 4.309744 6.258455 30 H 2.080201 7.319942 6.601177 2.047259 3.856994 31 H 2.073273 4.755081 8.582496 4.206439 6.250977 32 H 3.187414 5.488227 8.419716 4.440194 6.686008 33 H 3.290626 7.781508 7.100337 3.023553 4.999473 34 H 2.771982 6.825524 6.224138 2.631051 4.683746 35 H 3.608695 8.882014 5.189030 2.149076 2.126183 36 H 5.272064 7.899099 4.379834 4.487972 5.114608 11 12 13 14 15 11 N 0.000000 12 N 2.418508 0.000000 13 C 6.689939 4.498038 0.000000 14 C 5.200742 3.138107 3.545288 0.000000 15 C 6.548677 4.253545 1.515727 2.316793 0.000000 16 C 6.636205 4.232261 2.577235 2.397959 1.563434 17 C 5.494551 3.199748 3.514082 1.534406 2.427523 18 C 1.345758 2.821451 6.928569 4.884055 6.552365 19 C 2.679852 1.341027 4.839323 2.555255 4.254683 20 C 2.374457 2.443995 6.090053 3.626245 5.488561 21 C 4.432943 3.527695 5.672949 2.516731 4.651875 22 C 1.341533 1.337024 5.573957 4.438020 5.516532 23 H 7.245999 6.004337 3.875011 6.687018 5.271264 24 H 7.747582 6.476560 3.979397 5.989551 4.769172 25 H 8.580381 6.185313 3.600284 3.926846 2.710762 26 H 2.512595 4.727614 8.841037 6.908686 8.559789 27 H 3.242433 4.783735 8.583131 6.175373 8.056224 28 H 7.592189 5.349401 1.096674 4.358394 2.157551 29 H 5.865828 3.740848 1.094466 3.609214 2.152260 30 H 6.060082 4.156546 4.214899 1.099771 2.796642 31 H 7.509533 5.267008 2.147449 2.893490 1.100038 32 H 6.797883 4.392514 2.597461 3.299820 2.214363 33 H 6.021208 3.900451 4.511340 2.202844 3.330642 34 H 4.718198 2.396762 3.641778 2.154926 2.953392 35 H 5.513165 4.516139 6.006114 2.784560 4.826802 36 H 2.057137 2.058489 5.743902 5.166940 5.913055 16 17 18 19 20 16 C 0.000000 17 C 1.531208 0.000000 18 C 6.719300 5.472726 0.000000 19 C 4.359365 3.146951 2.384286 0.000000 20 C 5.678636 4.412129 1.410846 1.397545 0.000000 21 C 4.901546 3.737624 3.513203 2.211316 2.118041 22 C 5.519855 4.496593 2.304116 2.212109 2.659517 23 H 6.293114 6.850113 7.832855 6.684419 7.591275 24 H 6.274191 6.785038 7.779469 6.502484 7.167228 25 H 1.957857 3.244046 8.593637 6.213286 7.466098 26 H 8.755032 7.497895 2.044339 4.428565 3.323616 27 H 8.308926 7.009080 2.056371 4.008539 2.634623 28 H 2.803257 4.044960 7.909281 5.790046 7.089038 29 H 2.860722 3.451679 6.266706 4.327698 5.598505 30 H 2.850675 2.185389 5.564002 3.381081 4.206210 31 H 2.171485 3.173357 7.396356 5.106663 6.242561 32 H 1.099550 2.183432 7.088673 4.828207 6.209086 33 H 2.177086 1.092474 5.917007 3.728167 4.839657 34 H 2.172813 1.091434 4.914665 2.735297 4.073980 35 H 5.108673 4.089159 4.548840 3.240068 3.176807 36 H 5.846693 4.989619 3.266430 3.202604 3.748543 21 22 23 24 25 21 C 0.000000 22 C 4.354078 0.000000 23 H 8.004062 6.355447 0.000000 24 H 6.912926 7.120211 3.259819 0.000000 25 H 6.354070 7.476816 7.396771 7.126431 0.000000 26 H 5.262994 3.846376 9.207041 9.227179 10.636730 27 H 4.087004 4.356086 9.470277 8.927845 10.065554 28 H 6.640764 6.405869 4.144884 4.591736 3.329982 29 H 5.560944 4.694954 3.470422 4.228700 4.268778 30 H 2.574076 5.419589 7.532489 6.465851 3.894086 31 H 5.102456 6.541705 5.822490 4.846500 2.465277 32 H 5.738031 5.567691 6.016362 6.542108 2.300849 33 H 4.017465 5.116099 7.926343 7.818663 3.393311 34 H 3.960223 3.613933 6.503590 6.867994 4.035347 35 H 1.083998 5.418369 8.589773 7.167355 6.283368 36 H 5.391781 1.089396 6.129683 7.394385 7.780729 26 27 28 29 30 26 H 0.000000 27 H 1.751431 0.000000 28 H 9.826052 9.615896 0.000000 29 H 8.123627 8.049901 1.792207 0.000000 30 H 7.529010 6.579754 4.942764 4.490500 0.000000 31 H 9.394978 8.748813 2.512337 3.056955 2.979063 32 H 9.081587 8.833357 2.529385 2.669166 3.897033 33 H 7.886173 7.316009 4.925767 4.502657 2.435697 34 H 6.896496 6.644755 4.199561 3.244700 3.051804 35 H 6.193716 4.857446 6.926391 6.080725 2.391303 36 H 4.494006 5.274711 6.458317 4.750665 6.205634 31 32 33 34 35 31 H 0.000000 32 H 2.909171 0.000000 33 H 3.878494 2.774255 0.000000 34 H 3.899603 2.360836 1.787647 0.000000 35 H 5.051007 6.066021 4.236595 4.557561 0.000000 36 H 6.986801 5.688573 5.630163 3.991724 6.440091 36 36 H 0.000000 Framework group C1[X(C10H14N5O6P)] Deg. of freedom 102 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.912707 -1.411796 0.174230 2 8 0 -2.900273 -0.214975 0.550603 3 8 0 -4.087848 -2.118373 1.617011 4 8 0 -2.911225 -2.377091 -0.682088 5 8 0 -1.204540 4.059331 -0.498534 6 8 0 -0.369135 1.048563 0.742079 7 8 0 -5.190314 -1.087288 -0.484989 8 7 0 5.289636 -2.158133 0.353746 9 7 0 1.960399 1.036702 0.675251 10 7 0 3.763362 0.130767 1.701345 11 7 0 3.737766 -1.969541 -1.365728 12 7 0 1.937169 -0.354933 -1.357368 13 6 0 -2.370745 0.619265 -0.505804 14 6 0 0.780950 1.860875 0.540279 15 6 0 -1.491125 1.680426 0.124779 16 6 0 -0.932859 2.721606 -0.899238 17 6 0 0.580663 2.496799 -0.841707 18 6 0 4.199921 -1.553338 -0.172308 19 6 0 2.421298 0.034525 -0.168968 20 6 0 3.532265 -0.500745 0.488579 21 6 0 2.809575 1.022047 1.771124 22 6 0 2.659258 -1.354581 -1.874015 23 1 0 -3.424177 -3.051322 -1.163668 24 1 0 -3.224926 -2.341796 2.011752 25 1 0 -2.159458 4.212685 -0.574669 26 1 0 5.726284 -2.913189 -0.153929 27 1 0 5.657036 -1.862262 1.245452 28 1 0 -3.204930 1.086011 -1.043370 29 1 0 -1.782704 0.006187 -1.195876 30 1 0 0.850519 2.630463 1.322833 31 1 0 -2.068471 2.227726 0.884527 32 1 0 -1.322893 2.536476 -1.910480 33 1 0 1.121945 3.438496 -0.958839 34 1 0 0.896340 1.789162 -1.610359 35 1 0 2.656919 1.712505 2.592717 36 1 0 2.322282 -1.730838 -2.839241 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3684625 0.1431755 0.1183169 362 basis functions, 696 primitive gaussians, 362 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2041.5494518997 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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) 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) 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) = -1456.02254391 A.U. after 12 cycles Convg = 0.6656D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004738300 RMS 0.000687790 Step number 7 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.73D+00 RLast= 4.17D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00046 0.00289 0.00748 0.01183 0.01352 Eigenvalues --- 0.01786 0.02109 0.02182 0.02221 0.02248 Eigenvalues --- 0.02297 0.02360 0.02384 0.02412 0.02439 Eigenvalues --- 0.02866 0.02895 0.02954 0.03486 0.04149 Eigenvalues --- 0.04410 0.04732 0.04918 0.05250 0.05286 Eigenvalues --- 0.05435 0.05498 0.05514 0.05754 0.06020 Eigenvalues --- 0.06090 0.06387 0.06661 0.07703 0.08118 Eigenvalues --- 0.08729 0.11616 0.12270 0.13822 0.14193 Eigenvalues --- 0.14317 0.14392 0.15556 0.15988 0.16000 Eigenvalues --- 0.16000 0.16002 0.16017 0.16085 0.16780 Eigenvalues --- 0.17023 0.19096 0.20444 0.21312 0.21968 Eigenvalues --- 0.22096 0.23518 0.23698 0.24447 0.24901 Eigenvalues --- 0.25002 0.25007 0.25172 0.25735 0.26512 Eigenvalues --- 0.27666 0.27939 0.28172 0.33889 0.34063 Eigenvalues --- 0.34215 0.34236 0.34277 0.34432 0.34521 Eigenvalues --- 0.38402 0.38881 0.39870 0.40083 0.41680 Eigenvalues --- 0.43385 0.43870 0.44068 0.48314 0.49973 Eigenvalues --- 0.50771 0.50942 0.51185 0.52696 0.53059 Eigenvalues --- 0.53892 0.55892 0.56832 0.61090 0.62513 Eigenvalues --- 0.64426 0.68750 0.77209 0.82797 0.93911 Eigenvalues --- 0.99848 1.019511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.639 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.92774 -0.92774 Cosine: 0.639 > 0.500 Length: 1.756 GDIIS step was calculated using 2 of the last 7 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.659 Iteration 1 RMS(Cart)= 0.15722946 RMS(Int)= 0.00802119 Iteration 2 RMS(Cart)= 0.01874422 RMS(Int)= 0.00132838 Iteration 3 RMS(Cart)= 0.00019275 RMS(Int)= 0.00132360 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00132360 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04654 -0.00416 0.00226 -0.00062 0.00164 3.04818 R2 3.05385 -0.00474 0.00367 0.00207 0.00574 3.05959 R3 3.08670 -0.00437 0.00463 0.00435 0.00898 3.09568 R4 2.78512 -0.00039 -0.00062 -0.00161 -0.00223 2.78289 R5 2.73348 -0.00216 0.00261 0.00148 0.00409 2.73757 R6 1.84224 -0.00235 -0.00061 -0.00419 -0.00480 1.83744 R7 1.84151 -0.00228 -0.00129 -0.00564 -0.00693 1.83458 R8 2.68839 0.00067 -0.00009 0.00176 0.00167 2.69006 R9 1.83331 -0.00005 0.00019 0.00029 0.00048 1.83379 R10 2.68798 0.00010 0.00098 0.00341 0.00649 2.69447 R11 2.69852 -0.00002 0.00125 0.00376 0.00454 2.70306 R12 2.55637 -0.00036 -0.00144 -0.00356 -0.00500 2.55137 R13 1.90713 -0.00095 -0.00161 -0.00459 -0.00619 1.90094 R14 1.90634 -0.00095 -0.00154 -0.00443 -0.00597 1.90037 R15 2.73102 0.00016 -0.00036 -0.00064 -0.00099 2.73002 R16 2.62494 -0.00066 -0.00169 -0.00507 -0.00670 2.61825 R17 2.62002 -0.00053 -0.00084 -0.00261 -0.00339 2.61663 R18 2.62054 -0.00101 -0.00086 -0.00359 -0.00453 2.61601 R19 2.47038 0.00022 0.00125 0.00320 0.00443 2.47481 R20 2.54311 0.00011 0.00050 0.00093 0.00143 2.54455 R21 2.53513 0.00000 0.00016 0.00046 0.00063 2.53576 R22 2.53417 0.00051 -0.00021 0.00018 -0.00003 2.53415 R23 2.52661 0.00011 0.00022 0.00038 0.00061 2.52722 R24 2.86431 0.00026 0.00015 0.00227 0.00242 2.86673 R25 2.07241 -0.00006 -0.00028 -0.00072 -0.00100 2.07141 R26 2.06824 0.00033 -0.00038 0.00018 -0.00020 2.06804 R27 2.89961 0.00005 -0.00227 -0.00502 -0.00542 2.89419 R28 2.07827 -0.00022 -0.00028 -0.00135 -0.00164 2.07663 R29 2.95446 -0.00049 -0.00011 -0.00261 -0.00520 2.94926 R30 2.07877 -0.00004 -0.00070 -0.00169 -0.00239 2.07638 R31 2.89356 -0.00072 -0.00197 -0.00852 -0.01135 2.88221 R32 2.07785 -0.00000 -0.00013 -0.00033 -0.00046 2.07739 R33 2.06448 -0.00004 0.00017 0.00025 0.00042 2.06490 R34 2.06251 0.00014 0.00050 0.00159 0.00209 2.06460 R35 2.66611 0.00012 -0.00043 -0.00058 -0.00103 2.66509 R36 2.64098 0.00019 -0.00001 0.00061 0.00056 2.64154 R37 2.04846 -0.00070 -0.00148 -0.00438 -0.00587 2.04259 R38 2.05866 -0.00077 -0.00183 -0.00533 -0.00715 2.05151 A1 1.75607 0.00019 0.00044 0.00177 0.00221 1.75828 A2 1.74779 0.00065 0.00127 0.00634 0.00761 1.75540 A3 2.07757 -0.00004 -0.00098 -0.00241 -0.00340 2.07417 A4 1.85054 -0.00001 -0.00018 0.00012 -0.00007 1.85047 A5 1.98412 -0.00019 0.00175 0.00227 0.00402 1.98814 A6 2.01211 -0.00046 -0.00206 -0.00672 -0.00878 2.00332 A7 2.08007 0.00011 -0.00494 -0.00898 -0.01392 2.06615 A8 1.94527 0.00025 -0.00002 0.00353 0.00351 1.94878 A9 1.92327 -0.00003 -0.00191 -0.00285 -0.00476 1.91851 A10 1.89073 0.00009 -0.00159 -0.00246 -0.00405 1.88668 A11 1.89786 -0.00013 0.00383 0.01324 0.00963 1.90748 A12 2.07990 0.00008 0.00015 0.00087 0.00102 2.08093 A13 2.10132 -0.00004 0.00019 0.00012 0.00030 2.10163 A14 2.10193 -0.00004 -0.00034 -0.00100 -0.00135 2.10058 A15 2.24654 -0.00015 0.00060 -0.00035 -0.00020 2.24634 A16 2.18916 0.00041 -0.00239 -0.00349 -0.00631 2.18285 A17 1.84370 -0.00028 0.00083 0.00098 0.00152 1.84522 A18 1.80861 0.00007 0.00022 0.00034 0.00039 1.80900 A19 2.06044 0.00024 0.00070 0.00194 0.00266 2.06310 A20 1.94400 0.00056 0.00189 0.00517 0.00710 1.95110 A21 1.88849 -0.00009 -0.00110 -0.00246 -0.00356 1.88493 A22 1.90180 0.00004 0.00084 -0.00019 0.00065 1.90244 A23 1.91145 -0.00016 -0.00093 -0.00226 -0.00319 1.90826 A24 1.92558 -0.00030 -0.00017 -0.00265 -0.00282 1.92277 A25 1.92056 0.00052 -0.00017 0.00404 0.00386 1.92442 A26 1.91562 -0.00003 0.00150 0.00336 0.00486 1.92048 A27 1.89752 -0.00012 -0.00024 -0.00147 -0.00078 1.89674 A28 1.83270 -0.00005 -0.00173 -0.00236 -0.00582 1.82687 A29 1.92818 -0.00007 0.00062 -0.00023 0.00051 1.92869 A30 2.01196 0.00033 0.00030 0.00202 0.00365 2.01562 A31 1.85562 0.00009 0.00261 0.00687 0.00922 1.86484 A32 1.93812 -0.00019 -0.00158 -0.00506 -0.00706 1.93106 A33 1.90290 0.00023 0.00085 0.00021 0.00335 1.90625 A34 1.87261 0.00012 -0.00036 -0.00109 -0.00756 1.86505 A35 1.91130 -0.00029 -0.00167 -0.00493 -0.00498 1.90632 A36 1.98337 -0.00076 -0.00075 -0.00621 -0.00443 1.97894 A37 1.90823 0.00040 -0.00218 -0.00038 -0.00397 1.90427 A38 1.88435 0.00030 0.00408 0.01231 0.01744 1.90180 A39 1.95361 0.00007 -0.00252 -0.00469 -0.00523 1.94839 A40 1.89256 -0.00038 -0.00160 -0.00860 -0.00798 1.88457 A41 1.92796 0.00014 -0.00013 0.00240 0.00064 1.92860 A42 1.80346 0.00015 -0.00200 -0.00677 -0.01705 1.78641 A43 1.94291 -0.00005 0.00313 0.00791 0.01356 1.95647 A44 1.93956 0.00005 0.00300 0.00895 0.01468 1.95423 A45 1.79642 0.00011 -0.00502 -0.01376 -0.02456 1.77186 A46 1.97049 0.00007 0.00147 0.00500 0.00853 1.97902 A47 1.90481 -0.00006 -0.00029 -0.00016 0.00081 1.90563 A48 1.93816 0.00007 0.00328 0.00831 0.01368 1.95185 A49 1.93330 -0.00020 0.00047 -0.00021 0.00140 1.93470 A50 1.91778 0.00002 -0.00014 0.00007 -0.00111 1.91667 A51 2.07513 -0.00001 0.00037 0.00075 0.00113 2.07626 A52 2.13247 -0.00009 0.00024 0.00042 0.00067 2.13313 A53 2.07559 0.00010 -0.00061 -0.00117 -0.00180 2.07379 A54 2.25021 0.00010 0.00154 0.00339 0.00491 2.25512 A55 1.82776 0.00036 0.00016 0.00119 0.00138 1.82914 A56 2.20521 -0.00046 -0.00169 -0.00460 -0.00631 2.19890 A57 2.30577 0.00022 -0.00102 -0.00163 -0.00259 2.30318 A58 1.94930 -0.00027 -0.00023 -0.00113 -0.00145 1.94786 A59 2.02811 0.00005 0.00125 0.00277 0.00404 2.03215 A60 1.99532 0.00012 -0.00096 -0.00161 -0.00271 1.99261 A61 2.10144 0.00001 0.00235 0.00530 0.00748 2.10892 A62 2.18642 -0.00013 -0.00131 -0.00372 -0.00520 2.18123 A63 2.25300 -0.00049 -0.00152 -0.00409 -0.00570 2.24730 A64 2.01092 0.00013 0.00113 0.00225 0.00325 2.01417 A65 2.01922 0.00036 0.00054 0.00195 0.00235 2.02157 D1 3.04376 0.00039 0.00588 0.01951 0.02541 3.06917 D2 1.14840 0.00019 0.00563 0.01730 0.02293 1.17133 D3 -1.06037 0.00027 0.00791 0.02240 0.03031 -1.03006 D4 -0.92894 0.00023 0.01072 0.03076 0.04148 -0.88746 D5 0.88445 0.00099 0.01219 0.03821 0.05040 0.93485 D6 3.11290 0.00026 0.01060 0.03117 0.04176 -3.12853 D7 -2.90810 0.00099 0.02165 0.06479 0.08645 -2.82165 D8 1.55564 0.00057 0.02079 0.06070 0.08149 1.63713 D9 -0.65601 0.00115 0.02010 0.06240 0.08248 -0.57353 D10 3.11052 -0.00049 -0.00980 -0.03279 -0.04260 3.06792 D11 1.01649 -0.00011 -0.00944 -0.02806 -0.03750 0.97899 D12 -1.07910 -0.00001 -0.01122 -0.03069 -0.04190 -1.12100 D13 -1.20826 0.00012 -0.00428 0.00070 -0.00717 -1.21543 D14 3.09671 0.00013 0.00045 0.01638 0.02052 3.11723 D15 0.96738 0.00022 -0.00214 0.00938 0.00715 0.97452 D16 -2.75541 0.00012 0.01252 0.05572 0.06904 -2.68637 D17 -0.59312 0.00042 0.01173 0.05592 0.06954 -0.52358 D18 1.49778 0.00012 0.00916 0.04841 0.05807 1.55584 D19 2.47802 -0.00101 -0.04132 -0.14633 -0.18753 2.29048 D20 0.32295 -0.00029 -0.04070 -0.13823 -0.17948 0.14346 D21 -1.71800 -0.00055 -0.04445 -0.14961 -0.19332 -1.91132 D22 -0.01101 0.00012 -0.00196 0.00233 0.00037 -0.01063 D23 3.13082 0.00007 0.00015 0.00076 0.00090 3.13172 D24 3.13813 0.00015 -0.00161 0.00467 0.00306 3.14120 D25 -0.00323 0.00010 0.00050 0.00310 0.00359 0.00036 D26 1.21377 -0.00014 -0.00053 -0.00937 -0.01025 1.20352 D27 -0.83766 -0.00020 0.00165 -0.00659 -0.00458 -0.84224 D28 -2.99330 -0.00024 0.00151 -0.00662 -0.00496 -2.99827 D29 -1.82089 0.00012 0.01483 0.03110 0.04547 -1.77542 D30 2.41087 0.00007 0.01701 0.03388 0.05114 2.46201 D31 0.25522 0.00002 0.01686 0.03384 0.05076 0.30598 D32 0.08513 0.00008 0.00839 0.02482 0.03331 0.11843 D33 -3.06099 -0.00005 0.00939 0.02125 0.03072 -3.03026 D34 3.13629 -0.00011 -0.00473 -0.00961 -0.01440 3.12189 D35 -0.00983 -0.00024 -0.00372 -0.01318 -0.01698 -0.02681 D36 3.06818 0.00004 -0.00083 -0.01409 -0.01483 3.05334 D37 -0.07536 -0.00014 -0.01242 -0.03044 -0.04289 -0.11824 D38 0.01317 0.00025 0.01158 0.01868 0.03025 0.04342 D39 -3.13037 0.00007 -0.00001 0.00233 0.00219 -3.12817 D40 -3.13721 -0.00000 0.00813 0.00639 0.01453 -3.12268 D41 0.00323 -0.00002 0.01102 0.00587 0.01688 0.02010 D42 -0.01012 -0.00015 -0.01383 -0.01513 -0.02892 -0.03904 D43 3.13353 0.00004 -0.00154 0.00214 0.00046 3.13399 D44 -3.13721 -0.00012 0.00489 -0.00278 0.00212 -3.13510 D45 0.00416 -0.00007 0.00286 -0.00126 0.00161 0.00577 D46 -0.00582 0.00022 -0.00821 0.00625 -0.00195 -0.00776 D47 -3.13720 -0.00039 0.01451 -0.00735 0.00717 -3.13003 D48 3.13611 -0.00007 -0.00171 -0.00153 -0.00326 3.13285 D49 -0.00005 0.00009 -0.00293 0.00274 -0.00020 -0.00025 D50 0.00358 -0.00023 0.00791 -0.00672 0.00118 0.00476 D51 3.13492 0.00039 -0.01491 0.00693 -0.00797 3.12695 D52 1.12759 0.00029 -0.01535 0.02555 0.01252 1.14011 D53 -3.06790 0.00010 -0.01570 0.02030 0.00243 -3.06547 D54 -0.96147 0.00026 -0.01253 0.03164 0.01894 -0.94253 D55 -3.07654 0.00011 -0.01510 0.02229 0.00952 -3.06702 D56 -0.98885 -0.00007 -0.01544 0.01704 -0.00057 -0.98942 D57 1.11758 0.00009 -0.01228 0.02838 0.01594 1.13352 D58 -0.96025 0.00022 -0.01344 0.02741 0.01630 -0.94395 D59 1.12744 0.00004 -0.01379 0.02217 0.00621 1.13365 D60 -3.04931 0.00020 -0.01063 0.03350 0.02272 -3.02660 D61 0.61679 -0.00022 0.02176 0.04952 0.07025 0.68704 D62 2.70771 -0.00003 0.02334 0.05350 0.07566 2.78337 D63 -1.43739 -0.00001 0.02394 0.05687 0.08068 -1.35671 D64 2.70431 -0.00021 0.02044 0.04721 0.06732 2.77163 D65 -1.48796 -0.00003 0.02201 0.05119 0.07273 -1.41523 D66 0.65013 -0.00001 0.02262 0.05457 0.07775 0.72788 D67 -1.46748 0.00000 0.02289 0.05385 0.07669 -1.39078 D68 0.62344 0.00018 0.02446 0.05783 0.08210 0.70555 D69 2.76153 0.00020 0.02507 0.06120 0.08712 2.84865 D70 -1.95665 0.00048 0.05654 0.17888 0.23616 -1.72048 D71 0.07618 0.00015 0.05232 0.16275 0.21506 0.29124 D72 2.15923 0.00027 0.05623 0.17328 0.22902 2.38825 D73 2.22171 0.00057 0.05619 0.18322 0.23987 2.46158 D74 -2.02864 0.00025 0.05197 0.16709 0.21877 -1.80988 D75 0.05440 0.00037 0.05588 0.17762 0.23273 0.28713 D76 0.10190 0.00035 0.05653 0.17897 0.23536 0.33727 D77 2.13474 0.00002 0.05231 0.16284 0.21426 2.34899 D78 -2.06540 0.00014 0.05622 0.17337 0.22822 -1.83719 D79 1.66851 -0.00000 -0.04849 -0.13859 -0.18713 1.48138 D80 -0.44462 -0.00018 -0.04893 -0.14057 -0.18943 -0.63405 D81 -2.58070 -0.00011 -0.05134 -0.14627 -0.19862 -2.77931 D82 -0.40709 0.00001 -0.04382 -0.12582 -0.16920 -0.57629 D83 -2.52021 -0.00017 -0.04426 -0.12780 -0.17150 -2.69171 D84 1.62689 -0.00009 -0.04666 -0.13350 -0.18069 1.44621 D85 -2.49244 -0.00004 -0.04782 -0.13563 -0.18241 -2.67485 D86 1.67762 -0.00022 -0.04826 -0.13761 -0.18471 1.49291 D87 -0.45846 -0.00015 -0.05067 -0.14332 -0.19389 -0.65236 D88 -0.00267 -0.00001 0.00201 -0.00085 0.00114 -0.00153 D89 3.14012 0.00001 -0.00099 -0.00031 -0.00129 3.13883 D90 3.13916 -0.00006 0.00411 -0.00242 0.00167 3.14082 D91 -0.00124 -0.00004 0.00112 -0.00188 -0.00077 -0.00201 D92 0.00441 0.00017 -0.00442 0.00495 0.00055 0.00497 D93 -3.13813 0.00016 -0.00203 0.00452 0.00249 -3.13564 D94 -3.14155 0.00005 -0.00343 0.00153 -0.00188 3.13975 D95 -0.00091 0.00003 -0.00104 0.00110 0.00006 -0.00085 Item Value Threshold Converged? Maximum Force 0.004738 0.002500 NO RMS Force 0.000688 0.001667 YES Maximum Displacement 0.660327 0.010000 NO RMS Displacement 0.169515 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.613026 0.000000 3 O 1.619063 2.489327 0.000000 4 O 1.638166 2.501102 2.601776 0.000000 5 O 6.217985 4.773311 7.195277 6.745398 0.000000 6 O 4.375437 2.846128 5.009140 4.559458 3.227532 7 O 1.472645 2.657490 2.592859 2.621963 6.604445 8 N 8.912924 8.170686 9.170099 7.888569 8.933069 9 N 6.286606 4.945416 6.858330 5.973964 4.384132 10 N 7.854152 6.671123 8.113461 7.345211 6.531061 11 N 7.398533 6.806138 7.970852 6.205832 7.822878 12 N 5.784387 4.921690 6.637349 4.899639 5.487156 13 C 2.630964 1.448660 3.869963 3.064844 3.711912 14 C 5.704710 4.211886 6.412544 5.706956 2.979497 15 C 3.922255 2.399590 4.847684 4.405218 2.469876 16 C 5.192476 3.816221 6.303993 5.498188 1.423517 17 C 5.892432 4.520081 6.924852 5.832293 2.385980 18 C 7.791139 7.004485 8.199502 6.789067 7.722945 19 C 6.264524 5.178587 6.896014 5.596461 5.344913 20 C 7.271953 6.250120 7.686648 6.528850 6.535945 21 C 7.266550 5.920970 7.597807 6.989724 5.321713 22 C 6.442192 5.836493 7.222612 5.281571 6.808136 23 H 2.170230 3.350415 3.046234 0.970819 7.528004 24 H 2.174567 2.590642 0.972331 2.740609 7.185203 25 H 6.094300 4.738607 7.073400 6.818311 0.970399 26 H 9.388196 8.782190 9.648428 8.237230 9.758074 27 H 9.376525 8.534780 9.532149 8.475921 9.097932 28 H 2.839694 2.081879 4.240320 3.485089 3.785888 29 H 2.907015 2.084717 4.224399 2.713346 4.208063 30 H 6.424078 4.852178 7.009342 6.611578 2.834991 31 H 4.114607 2.587866 4.831825 4.945890 2.490362 32 H 5.164620 4.028950 6.474739 5.413270 2.081099 33 H 6.961606 5.579875 8.001421 6.902576 2.504123 34 H 5.693333 4.518489 6.826259 5.354891 3.316606 35 H 7.701812 6.260797 7.944028 7.629385 5.232791 36 H 6.408544 6.023019 7.313835 5.101182 7.233147 6 7 8 9 10 6 O 0.000000 7 O 5.409918 0.000000 8 N 6.492387 10.229708 0.000000 9 N 2.332220 7.426845 4.621584 0.000000 10 N 4.320419 9.156375 3.057848 2.262124 0.000000 11 N 5.505108 8.568308 2.323037 4.044038 3.713554 12 N 3.427510 6.839631 4.168732 2.463134 3.590684 13 C 2.403331 3.266198 7.989222 4.404964 6.420693 14 C 1.425850 6.677902 6.037266 1.444665 3.634216 15 C 1.430397 4.622880 7.742295 3.548122 5.682034 16 C 2.403472 5.672947 8.027544 3.689015 5.946085 17 C 2.341986 6.610409 6.739417 2.517297 4.721156 18 C 5.320814 9.059926 1.350125 3.526331 2.552674 19 C 3.099112 7.437572 3.647820 1.385517 2.301148 20 C 4.189074 8.543826 2.417060 2.205268 1.384332 21 C 3.317184 8.496069 4.272110 1.384660 1.309615 22 C 4.669557 7.509486 3.539514 3.566897 4.025525 23 H 5.498493 2.694302 8.490404 6.854607 8.184350 24 H 4.659833 3.419307 8.408682 6.318598 7.378418 25 H 3.739136 6.298749 9.763210 5.216561 7.374797 26 H 7.300283 10.681607 1.005933 5.514102 4.060746 27 H 6.683082 10.733045 1.005632 4.727371 2.781759 28 H 3.354364 2.940016 8.990201 5.345871 7.438992 29 H 2.617930 3.637362 7.289112 4.125821 6.061060 30 H 2.082878 7.360849 6.605270 2.053018 3.865718 31 H 2.070828 4.699807 8.561498 4.272359 6.299621 32 H 3.263915 5.409142 8.577837 4.513573 6.767704 33 H 3.303332 7.618010 7.070310 2.998915 4.988887 34 H 2.726315 6.421079 6.276448 2.658421 4.734839 35 H 3.588505 8.898353 5.180007 2.149369 2.122798 36 H 5.273449 7.341144 4.378234 4.486839 5.110288 11 12 13 14 15 11 N 0.000000 12 N 2.415810 0.000000 13 C 6.439422 4.258269 0.000000 14 C 5.199657 3.140477 3.488336 0.000000 15 C 6.485150 4.201054 1.517008 2.329516 0.000000 16 C 6.687552 4.290832 2.572242 2.367458 1.560681 17 C 5.502803 3.200370 3.366996 1.531540 2.404264 18 C 1.346515 2.819265 6.717662 4.881977 6.500832 19 C 2.682629 1.341012 4.654895 2.551475 4.214627 20 C 2.373371 2.440342 5.916873 3.623135 5.450307 21 C 4.432137 3.525569 5.588720 2.510570 4.644015 22 C 1.341869 1.337348 5.309931 4.441047 5.453654 23 H 6.714984 5.569458 3.844576 6.608676 5.262851 24 H 7.378220 6.202375 3.981053 6.030785 4.778777 25 H 8.587225 6.215156 3.757302 3.781099 2.704805 26 H 2.511351 4.721953 8.617411 6.901419 8.498729 27 H 3.238800 4.776821 8.402922 6.168045 8.009817 28 H 7.330480 5.106662 1.096145 4.307302 2.156242 29 H 5.557511 3.423319 1.094360 3.483032 2.156101 30 H 6.064508 4.159530 4.221560 1.098905 2.837998 31 H 7.459032 5.234870 2.144720 2.990389 1.098775 32 H 7.000909 4.592204 2.625519 3.324454 2.221489 33 H 5.975266 3.844595 4.396827 2.206423 3.357150 34 H 4.753922 2.407145 3.326814 2.153825 2.834282 35 H 5.508672 4.514155 5.977847 2.783086 4.843487 36 H 2.056456 2.057201 5.451863 5.167409 5.839603 16 17 18 19 20 16 C 0.000000 17 C 1.525201 0.000000 18 C 6.749638 5.484084 0.000000 19 C 4.380107 3.148216 2.387067 0.000000 20 C 5.690501 4.421194 1.410303 1.397842 0.000000 21 C 4.870111 3.746821 3.512591 2.208334 2.118261 22 C 5.585001 4.501762 2.306892 2.217713 2.661139 23 H 6.264653 6.625512 7.421861 6.381723 7.291033 24 H 6.281679 6.719366 7.507208 6.337267 7.002667 25 H 1.956104 3.232978 8.537098 6.150154 7.367103 26 H 8.783748 7.507316 2.039869 4.426857 3.318702 27 H 8.315325 7.020005 2.051546 4.006144 2.631411 28 H 2.795305 3.896895 7.694327 5.609094 6.918033 29 H 2.861501 3.228120 5.989964 4.066031 5.350426 30 H 2.772136 2.177113 5.569969 3.382412 4.212416 31 H 2.181200 3.241771 7.374804 5.110340 6.251109 32 H 1.099308 2.188432 7.256506 4.967700 6.339876 33 H 2.181698 1.092696 5.883306 3.686045 4.811883 34 H 2.169351 1.092541 4.963321 2.766388 4.121591 35 H 5.060282 4.102481 4.543136 3.235843 3.172670 36 H 5.926060 4.990996 3.266508 3.204056 3.746359 21 22 23 24 25 21 C 0.000000 22 C 4.356216 0.000000 23 H 7.888796 5.800817 0.000000 24 H 6.939598 6.749407 3.336069 0.000000 25 H 6.154969 7.525042 7.556492 7.177234 0.000000 26 H 5.257426 3.845484 8.748148 8.900411 10.576667 27 H 4.084384 4.353967 9.137533 8.724360 9.942546 28 H 6.565078 6.129269 4.074113 4.574501 3.599371 29 H 5.394297 4.368012 3.451946 4.243720 4.428708 30 H 2.581548 5.425246 7.535988 6.617786 3.642345 31 H 5.175637 6.486736 5.795456 4.823327 2.430552 32 H 5.783551 5.786195 6.054739 6.584621 2.301376 33 H 4.020701 5.062447 7.673498 7.793970 3.433345 34 H 4.005260 3.633753 6.073361 6.625867 4.062195 35 H 1.080894 5.418715 8.563358 7.295226 6.032062 36 H 5.389824 1.085610 5.459929 6.945595 7.881058 26 27 28 29 30 26 H 0.000000 27 H 1.745170 0.000000 28 H 9.592948 9.433851 0.000000 29 H 7.844046 7.801422 1.794746 0.000000 30 H 7.530464 6.583893 4.955048 4.413935 0.000000 31 H 9.356676 8.744744 2.512951 3.055753 3.145464 32 H 9.256201 8.966311 2.484715 2.789181 3.838426 33 H 7.850508 7.293740 4.812520 4.272612 2.455272 34 H 6.945582 6.700082 3.876250 2.840097 3.056661 35 H 6.181613 4.848014 6.909411 5.964745 2.405884 36 H 4.493101 5.270212 6.142826 4.410118 6.206965 31 32 33 34 35 31 H 0.000000 32 H 2.847722 0.000000 33 H 4.042221 2.719583 0.000000 34 H 3.850442 2.415501 1.788035 0.000000 35 H 5.167445 6.070743 4.261724 4.602486 0.000000 36 H 6.905188 5.931124 5.570428 3.996171 6.436844 36 36 H 0.000000 Framework group C1[X(C10H14N5O6P)] Deg. of freedom 102 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.754620 -1.451948 0.205875 2 8 0 -2.793025 -0.214230 0.586979 3 8 0 -3.959749 -2.133611 1.660050 4 8 0 -2.701544 -2.413849 -0.599956 5 8 0 -1.092650 4.133995 -0.406074 6 8 0 -0.352211 1.233844 0.801336 7 8 0 -5.013196 -1.179899 -0.508729 8 7 0 5.122028 -2.232868 0.394273 9 7 0 1.963764 1.137894 0.543838 10 7 0 3.790498 0.264370 1.552403 11 7 0 3.466886 -2.168527 -1.234489 12 7 0 1.743662 -0.476806 -1.303140 13 6 0 -2.288319 0.620788 -0.483830 14 6 0 0.797719 1.980054 0.409060 15 6 0 -1.505798 1.760921 0.139926 16 6 0 -0.993198 2.803455 -0.902230 17 6 0 0.486771 2.452217 -1.014312 18 6 0 4.027001 -1.641505 -0.129218 19 6 0 2.319648 0.025188 -0.201072 20 6 0 3.449383 -0.488691 0.442036 21 6 0 2.869771 1.194952 1.589391 22 6 0 2.383626 -1.564241 -1.746345 23 1 0 -3.188033 -3.059409 -1.137609 24 1 0 -3.110175 -2.287900 2.107090 25 1 0 -2.033227 4.367210 -0.355100 26 1 0 5.491628 -3.058848 -0.045106 27 1 0 5.558186 -1.857492 1.218988 28 1 0 -3.134575 1.013599 -1.059228 29 1 0 -1.638341 0.025126 -1.132165 30 1 0 0.946041 2.838889 1.078384 31 1 0 -2.141528 2.273678 0.874933 32 1 0 -1.511662 2.712691 -1.867340 33 1 0 1.085688 3.310992 -1.327022 34 1 0 0.638017 1.622546 -1.708874 35 1 0 2.806093 1.974239 2.335708 36 1 0 1.962700 -2.033360 -2.630256 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3546082 0.1543114 0.1225610 362 basis functions, 696 primitive gaussians, 362 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2055.4845129891 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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) 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) 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) = -1456.02371585 A.U. after 14 cycles Convg = 0.9213D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007480570 RMS 0.001025958 Step number 8 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.43D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00082 0.00279 0.00790 0.01173 0.01346 Eigenvalues --- 0.01829 0.02110 0.02184 0.02221 0.02260 Eigenvalues --- 0.02306 0.02361 0.02385 0.02405 0.02519 Eigenvalues --- 0.02859 0.02895 0.02980 0.03481 0.04144 Eigenvalues --- 0.04367 0.04792 0.04946 0.05286 0.05289 Eigenvalues --- 0.05500 0.05514 0.05524 0.05750 0.06032 Eigenvalues --- 0.06145 0.06455 0.06805 0.07621 0.08028 Eigenvalues --- 0.08711 0.11611 0.11993 0.13784 0.14057 Eigenvalues --- 0.14272 0.14413 0.15539 0.15990 0.15999 Eigenvalues --- 0.16000 0.16001 0.16014 0.16106 0.16603 Eigenvalues --- 0.16957 0.19028 0.20346 0.21344 0.21973 Eigenvalues --- 0.22098 0.23389 0.23675 0.24403 0.24748 Eigenvalues --- 0.25000 0.25007 0.25236 0.25455 0.27142 Eigenvalues --- 0.27716 0.27797 0.28351 0.33891 0.34067 Eigenvalues --- 0.34211 0.34231 0.34276 0.34434 0.34522 Eigenvalues --- 0.38353 0.39019 0.39854 0.40074 0.41553 Eigenvalues --- 0.43268 0.43779 0.44058 0.47498 0.49822 Eigenvalues --- 0.50564 0.50943 0.51141 0.52518 0.53042 Eigenvalues --- 0.53763 0.55886 0.57178 0.61090 0.62495 Eigenvalues --- 0.64194 0.69099 0.77229 0.86395 0.94568 Eigenvalues --- 0.99823 1.031391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.314 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.10410655 RMS(Int)= 0.00171539 Iteration 2 RMS(Cart)= 0.00425150 RMS(Int)= 0.00031450 Iteration 3 RMS(Cart)= 0.00000560 RMS(Int)= 0.00031449 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031449 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04818 -0.00469 0.00000 -0.00803 -0.00803 3.04014 R2 3.05959 -0.00727 0.00000 -0.00808 -0.00808 3.05150 R3 3.09568 -0.00748 0.00000 -0.00736 -0.00736 3.08832 R4 2.78289 0.00147 0.00000 -0.00030 -0.00030 2.78259 R5 2.73757 -0.00235 0.00000 -0.00435 -0.00435 2.73322 R6 1.83744 0.00006 0.00000 -0.00460 -0.00460 1.83284 R7 1.83458 0.00111 0.00000 -0.00476 -0.00476 1.82982 R8 2.69006 0.00060 0.00000 0.00186 0.00186 2.69192 R9 1.83379 -0.00039 0.00000 -0.00013 -0.00013 1.83366 R10 2.69447 0.00029 0.00000 0.00502 0.00515 2.69961 R11 2.70306 0.00093 0.00000 0.00310 0.00270 2.70576 R12 2.55137 0.00209 0.00000 -0.00090 -0.00090 2.55047 R13 1.90094 0.00207 0.00000 -0.00201 -0.00201 1.89893 R14 1.90037 0.00200 0.00000 -0.00196 -0.00196 1.89841 R15 2.73002 0.00027 0.00000 -0.00022 -0.00022 2.72980 R16 2.61825 0.00119 0.00000 -0.00289 -0.00289 2.61536 R17 2.61663 0.00096 0.00000 -0.00127 -0.00126 2.61537 R18 2.61601 0.00085 0.00000 -0.00236 -0.00237 2.61364 R19 2.47481 -0.00133 0.00000 0.00125 0.00124 2.47606 R20 2.54455 -0.00063 0.00000 -0.00006 -0.00006 2.54448 R21 2.53576 -0.00021 0.00000 0.00039 0.00040 2.53616 R22 2.53415 0.00026 0.00000 0.00061 0.00061 2.53476 R23 2.52722 -0.00040 0.00000 -0.00012 -0.00012 2.52710 R24 2.86673 0.00113 0.00000 0.00433 0.00433 2.87106 R25 2.07141 0.00015 0.00000 0.00001 0.00001 2.07142 R26 2.06804 0.00023 0.00000 0.00041 0.00041 2.06845 R27 2.89419 0.00019 0.00000 0.00044 0.00090 2.89509 R28 2.07663 -0.00053 0.00000 -0.00227 -0.00227 2.07436 R29 2.94926 -0.00113 0.00000 -0.00963 -0.01001 2.93925 R30 2.07638 0.00016 0.00000 -0.00089 -0.00089 2.07549 R31 2.88221 0.00005 0.00000 -0.00434 -0.00415 2.87806 R32 2.07739 -0.00003 0.00000 -0.00041 -0.00041 2.07698 R33 2.06490 -0.00011 0.00000 0.00008 0.00008 2.06498 R34 2.06460 -0.00008 0.00000 0.00086 0.00086 2.06546 R35 2.66509 0.00045 0.00000 0.00035 0.00034 2.66543 R36 2.64154 0.00004 0.00000 0.00065 0.00065 2.64218 R37 2.04259 0.00136 0.00000 -0.00190 -0.00190 2.04069 R38 2.05151 0.00164 0.00000 -0.00236 -0.00236 2.04915 A1 1.75828 -0.00070 0.00000 0.00049 0.00049 1.75876 A2 1.75540 0.00012 0.00000 0.00682 0.00682 1.76222 A3 2.07417 0.00070 0.00000 -0.00093 -0.00093 2.07324 A4 1.85047 0.00003 0.00000 0.00034 0.00034 1.85081 A5 1.98814 -0.00040 0.00000 -0.00097 -0.00097 1.98717 A6 2.00332 0.00017 0.00000 -0.00447 -0.00447 1.99885 A7 2.06615 0.00163 0.00000 0.00179 0.00179 2.06794 A8 1.94878 -0.00022 0.00000 0.00608 0.00608 1.95485 A9 1.91851 -0.00031 0.00000 -0.00005 -0.00005 1.91846 A10 1.88668 0.00070 0.00000 0.00018 0.00018 1.88686 A11 1.90748 0.00040 0.00000 0.01287 0.01009 1.91758 A12 2.08093 0.00001 0.00000 0.00080 0.00079 2.08172 A13 2.10163 -0.00011 0.00000 -0.00035 -0.00035 2.10128 A14 2.10058 0.00010 0.00000 -0.00046 -0.00046 2.10012 A15 2.24634 -0.00118 0.00000 -0.00465 -0.00469 2.24166 A16 2.18285 0.00173 0.00000 0.00271 0.00266 2.18550 A17 1.84522 -0.00051 0.00000 0.00002 -0.00000 1.84522 A18 1.80900 0.00006 0.00000 0.00047 0.00046 1.80946 A19 2.06310 -0.00029 0.00000 0.00092 0.00094 2.06403 A20 1.95110 -0.00126 0.00000 0.00140 0.00141 1.95251 A21 1.88493 -0.00038 0.00000 -0.00258 -0.00258 1.88235 A22 1.90244 -0.00023 0.00000 -0.00130 -0.00130 1.90114 A23 1.90826 -0.00010 0.00000 -0.00210 -0.00210 1.90616 A24 1.92277 0.00043 0.00000 -0.00006 -0.00007 1.92270 A25 1.92442 0.00049 0.00000 0.00398 0.00398 1.92840 A26 1.92048 -0.00023 0.00000 0.00189 0.00188 1.92236 A27 1.89674 0.00073 0.00000 -0.00011 0.00022 1.89696 A28 1.82687 -0.00017 0.00000 0.00745 0.00672 1.83359 A29 1.92869 -0.00050 0.00000 -0.00616 -0.00602 1.92266 A30 2.01562 -0.00040 0.00000 -0.00108 -0.00069 2.01492 A31 1.86484 -0.00008 0.00000 0.00337 0.00323 1.86808 A32 1.93106 0.00040 0.00000 -0.00392 -0.00392 1.92715 A33 1.90625 0.00057 0.00000 0.00334 0.00388 1.91013 A34 1.86505 -0.00044 0.00000 -0.00546 -0.00694 1.85811 A35 1.90632 -0.00026 0.00000 -0.00544 -0.00503 1.90129 A36 1.97894 -0.00028 0.00000 -0.00382 -0.00318 1.97576 A37 1.90427 0.00003 0.00000 -0.00195 -0.00230 1.90197 A38 1.90180 0.00036 0.00000 0.01311 0.01335 1.91514 A39 1.94839 0.00007 0.00000 -0.00384 -0.00359 1.94479 A40 1.88457 -0.00116 0.00000 -0.01138 -0.01104 1.87353 A41 1.92860 0.00058 0.00000 0.00220 0.00196 1.93056 A42 1.78641 0.00076 0.00000 -0.00152 -0.00292 1.78348 A43 1.95647 -0.00048 0.00000 0.00380 0.00426 1.96073 A44 1.95423 0.00019 0.00000 0.00999 0.01047 1.96470 A45 1.77186 0.00008 0.00000 -0.00224 -0.00312 1.76874 A46 1.97902 0.00001 0.00000 0.00103 0.00139 1.98041 A47 1.90563 -0.00015 0.00000 -0.00153 -0.00139 1.90423 A48 1.95185 0.00035 0.00000 0.00790 0.00821 1.96006 A49 1.93470 -0.00043 0.00000 -0.00281 -0.00263 1.93207 A50 1.91667 0.00011 0.00000 -0.00249 -0.00264 1.91403 A51 2.07626 -0.00021 0.00000 0.00020 0.00020 2.07646 A52 2.13313 -0.00013 0.00000 -0.00019 -0.00019 2.13294 A53 2.07379 0.00034 0.00000 -0.00001 -0.00001 2.07378 A54 2.25512 -0.00095 0.00000 -0.00029 -0.00029 2.25482 A55 1.82914 -0.00016 0.00000 0.00108 0.00109 1.83022 A56 2.19890 0.00111 0.00000 -0.00081 -0.00081 2.19809 A57 2.30318 0.00081 0.00000 0.00107 0.00107 2.30425 A58 1.94786 0.00009 0.00000 -0.00101 -0.00102 1.94684 A59 2.03215 -0.00091 0.00000 -0.00005 -0.00006 2.03209 A60 1.99261 0.00057 0.00000 -0.00050 -0.00049 1.99212 A61 2.10892 -0.00093 0.00000 0.00142 0.00141 2.11034 A62 2.18123 0.00039 0.00000 -0.00088 -0.00089 2.18034 A63 2.24730 0.00100 0.00000 -0.00149 -0.00154 2.24576 A64 2.01417 -0.00063 0.00000 0.00004 -0.00002 2.01414 A65 2.02157 -0.00035 0.00000 0.00114 0.00108 2.02265 D1 3.06917 0.00033 0.00000 0.01642 0.01643 3.08560 D2 1.17133 0.00045 0.00000 0.01414 0.01413 1.18546 D3 -1.03006 -0.00032 0.00000 0.01499 0.01499 -1.01508 D4 -0.88746 0.00037 0.00000 0.02287 0.02287 -0.86459 D5 0.93485 0.00027 0.00000 0.03045 0.03045 0.96531 D6 -3.12853 0.00024 0.00000 0.02425 0.02425 -3.10428 D7 -2.82165 -0.00000 0.00000 0.04985 0.04986 -2.77179 D8 1.63713 0.00070 0.00000 0.04688 0.04688 1.68401 D9 -0.57353 0.00108 0.00000 0.05101 0.05100 -0.52253 D10 3.06792 -0.00026 0.00000 -0.02776 -0.02776 3.04016 D11 0.97899 -0.00042 0.00000 -0.02545 -0.02545 0.95354 D12 -1.12100 0.00005 0.00000 -0.02569 -0.02569 -1.14669 D13 -1.21543 0.00047 0.00000 0.01886 0.01826 -1.19717 D14 3.11723 0.00017 0.00000 0.02895 0.02957 -3.13639 D15 0.97452 0.00033 0.00000 0.02264 0.02263 0.99715 D16 -2.68637 0.00100 0.00000 0.08564 0.08580 -2.60058 D17 -0.52358 0.00082 0.00000 0.08865 0.08904 -0.43454 D18 1.55584 0.00095 0.00000 0.08515 0.08518 1.64103 D19 2.29048 -0.00069 0.00000 -0.12090 -0.12090 2.16958 D20 0.14346 -0.00043 0.00000 -0.11490 -0.11508 0.02838 D21 -1.91132 -0.00047 0.00000 -0.12452 -0.12439 -2.03571 D22 -0.01063 0.00013 0.00000 0.00330 0.00330 -0.00733 D23 3.13172 -0.00000 0.00000 0.00512 0.00512 3.13684 D24 3.14120 0.00019 0.00000 0.00554 0.00554 -3.13645 D25 0.00036 0.00005 0.00000 0.00736 0.00736 0.00772 D26 1.20352 0.00016 0.00000 -0.00289 -0.00313 1.20039 D27 -0.84224 0.00011 0.00000 -0.01161 -0.01141 -0.85365 D28 -2.99827 -0.00008 0.00000 -0.00838 -0.00834 -3.00661 D29 -1.77542 -0.00013 0.00000 0.01483 0.01459 -1.76083 D30 2.46201 -0.00018 0.00000 0.00611 0.00631 2.46832 D31 0.30598 -0.00037 0.00000 0.00934 0.00937 0.31536 D32 0.11843 -0.00001 0.00000 0.01613 0.01610 0.13454 D33 -3.03026 -0.00009 0.00000 0.01307 0.01303 -3.01723 D34 3.12189 0.00042 0.00000 0.00138 0.00139 3.12328 D35 -0.02681 0.00034 0.00000 -0.00168 -0.00168 -0.02849 D36 3.05334 -0.00087 0.00000 -0.01530 -0.01534 3.03801 D37 -0.11824 0.00017 0.00000 -0.01381 -0.01384 -0.13208 D38 0.04342 -0.00100 0.00000 -0.00050 -0.00050 0.04292 D39 -3.12817 0.00004 0.00000 0.00099 0.00100 -3.12717 D40 -3.12268 -0.00067 0.00000 -0.00117 -0.00117 -3.12385 D41 0.02010 -0.00095 0.00000 -0.00350 -0.00349 0.01661 D42 -0.03904 0.00119 0.00000 0.00241 0.00241 -0.03663 D43 3.13399 0.00012 0.00000 0.00081 0.00079 3.13478 D44 -3.13510 -0.00030 0.00000 0.00324 0.00324 -3.13185 D45 0.00577 -0.00017 0.00000 0.00148 0.00148 0.00725 D46 -0.00776 0.00041 0.00000 -0.00854 -0.00853 -0.01630 D47 -3.13003 -0.00069 0.00000 0.01225 0.01225 -3.11778 D48 3.13285 0.00002 0.00000 -0.00759 -0.00760 3.12525 D49 -0.00025 0.00012 0.00000 -0.00394 -0.00394 -0.00419 D50 0.00476 -0.00037 0.00000 0.00941 0.00941 0.01417 D51 3.12695 0.00073 0.00000 -0.01146 -0.01146 3.11549 D52 1.14011 0.00026 0.00000 0.02118 0.02175 1.16186 D53 -3.06547 -0.00008 0.00000 0.01415 0.01363 -3.05184 D54 -0.94253 0.00022 0.00000 0.02697 0.02692 -0.91561 D55 -3.06702 -0.00000 0.00000 0.01803 0.01860 -3.04842 D56 -0.98942 -0.00034 0.00000 0.01100 0.01048 -0.97894 D57 1.13352 -0.00004 0.00000 0.02382 0.02377 1.15729 D58 -0.94395 0.00032 0.00000 0.02298 0.02355 -0.92040 D59 1.13365 -0.00001 0.00000 0.01595 0.01543 1.14909 D60 -3.02660 0.00028 0.00000 0.02877 0.02873 -2.99787 D61 0.68704 -0.00100 0.00000 -0.02610 -0.02633 0.66070 D62 2.78337 -0.00053 0.00000 -0.01756 -0.01778 2.76559 D63 -1.35671 -0.00049 0.00000 -0.02118 -0.02125 -1.37797 D64 2.77163 -0.00044 0.00000 -0.02168 -0.02176 2.74986 D65 -1.41523 0.00003 0.00000 -0.01314 -0.01321 -1.42844 D66 0.72788 0.00007 0.00000 -0.01677 -0.01668 0.71119 D67 -1.39078 -0.00052 0.00000 -0.02110 -0.02107 -1.41185 D68 0.70555 -0.00005 0.00000 -0.01256 -0.01252 0.69303 D69 2.84865 -0.00001 0.00000 -0.01618 -0.01599 2.83266 D70 -1.72048 0.00090 0.00000 0.11072 0.11090 -1.60959 D71 0.29124 -0.00001 0.00000 0.09507 0.09507 0.38631 D72 2.38825 0.00044 0.00000 0.10786 0.10783 2.49608 D73 2.46158 0.00065 0.00000 0.11257 0.11265 2.57424 D74 -1.80988 -0.00025 0.00000 0.09692 0.09682 -1.71306 D75 0.28713 0.00019 0.00000 0.10971 0.10959 0.39672 D76 0.33727 0.00053 0.00000 0.10818 0.10809 0.44536 D77 2.34899 -0.00037 0.00000 0.09253 0.09226 2.44125 D78 -1.83719 0.00007 0.00000 0.10532 0.10503 -1.73216 D79 1.48138 0.00027 0.00000 -0.05271 -0.05265 1.42873 D80 -0.63405 0.00005 0.00000 -0.05640 -0.05640 -0.69044 D81 -2.77931 -0.00003 0.00000 -0.05679 -0.05694 -2.83625 D82 -0.57629 0.00031 0.00000 -0.04286 -0.04267 -0.61895 D83 -2.69171 0.00009 0.00000 -0.04655 -0.04641 -2.73813 D84 1.44621 0.00001 0.00000 -0.04694 -0.04695 1.39925 D85 -2.67485 0.00034 0.00000 -0.05134 -0.05112 -2.72597 D86 1.49291 0.00011 0.00000 -0.05503 -0.05487 1.43804 D87 -0.65236 0.00003 0.00000 -0.05541 -0.05541 -0.70777 D88 -0.00153 -0.00020 0.00000 -0.00133 -0.00132 -0.00285 D89 3.13883 0.00009 0.00000 0.00108 0.00109 3.13992 D90 3.14082 -0.00033 0.00000 0.00049 0.00050 3.14132 D91 -0.00201 -0.00004 0.00000 0.00290 0.00291 0.00090 D92 0.00497 0.00038 0.00000 0.00326 0.00326 0.00823 D93 -3.13564 0.00015 0.00000 0.00133 0.00133 -3.13430 D94 3.13975 0.00030 0.00000 0.00033 0.00032 3.14008 D95 -0.00085 0.00006 0.00000 -0.00160 -0.00160 -0.00245 Item Value Threshold Converged? Maximum Force 0.007481 0.002500 NO RMS Force 0.001026 0.001667 YES Maximum Displacement 0.400215 0.010000 NO RMS Displacement 0.105593 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.608774 0.000000 3 O 1.614785 2.483257 0.000000 4 O 1.634271 2.501884 2.595578 0.000000 5 O 6.237376 4.786202 7.194313 6.781854 0.000000 6 O 4.394920 2.861836 5.032760 4.605067 3.153290 7 O 1.472486 2.652911 2.588259 2.614743 6.632757 8 N 8.638894 7.970345 8.944427 7.553566 8.896559 9 N 6.196204 4.878371 6.810000 5.862097 4.341749 10 N 7.722638 6.578067 8.032658 7.161078 6.492672 11 N 7.067203 6.556461 7.689273 5.828060 7.786172 12 N 5.521201 4.706026 6.426081 4.627975 5.449179 13 C 2.626701 1.446360 3.862808 3.076766 3.739500 14 C 5.679801 4.199669 6.414009 5.678726 2.929955 15 C 3.916438 2.397381 4.838034 4.427099 2.463200 16 C 5.179574 3.806908 6.287404 5.521148 1.424502 17 C 5.829424 4.474016 6.884850 5.785740 2.375364 18 C 7.518043 6.799323 7.975722 6.463926 7.685885 19 C 6.071719 5.023191 6.750956 5.381123 5.304425 20 C 7.070322 6.096674 7.534743 6.282645 6.497651 21 C 7.197762 5.878619 7.576582 6.877230 5.280538 22 C 6.113382 5.582173 6.948104 4.923122 6.771812 23 H 2.164889 3.340438 3.060490 0.968299 7.543565 24 H 2.172989 2.579698 0.969897 2.751710 7.168597 25 H 6.140786 4.765743 7.077766 6.890167 0.970331 26 H 9.080414 8.558774 9.387145 7.868441 9.721365 27 H 9.137088 8.361981 9.342045 8.171293 9.061512 28 H 2.824537 2.078952 4.222618 3.480588 3.850501 29 H 2.913706 2.081381 4.227030 2.739207 4.226362 30 H 6.455713 4.896814 7.068415 6.621173 2.782623 31 H 4.088279 2.571575 4.794163 4.944741 2.517652 32 H 5.164249 4.028981 6.463697 5.479220 2.083168 33 H 6.901715 5.543579 7.968588 6.846805 2.516390 34 H 5.568149 4.417425 6.732990 5.254702 3.315688 35 H 7.695668 6.275092 7.985710 7.571265 5.194099 36 H 6.025786 5.732327 6.985276 4.695495 7.199300 6 7 8 9 10 6 O 0.000000 7 O 5.416229 0.000000 8 N 6.481137 9.931108 0.000000 9 N 2.334516 7.322026 4.621231 0.000000 10 N 4.312413 9.015290 3.057882 2.261748 0.000000 11 N 5.496587 8.201293 2.322735 4.042967 3.712730 12 N 3.424995 6.544305 4.167865 2.461868 3.589258 13 C 2.409685 3.255245 7.793579 4.310844 6.306291 14 C 1.428573 6.639398 6.034715 1.444547 3.634286 15 C 1.431829 4.604322 7.680509 3.535531 5.664264 16 C 2.394068 5.641493 8.006770 3.680371 5.938375 17 C 2.350534 6.521514 6.739966 2.517054 4.723968 18 C 5.311390 8.762172 1.349649 3.526053 2.552306 19 C 3.094612 7.224348 3.647711 1.383990 2.299602 20 C 4.181788 8.325031 2.416676 2.205253 1.383077 21 C 3.313627 8.419875 4.272761 1.383992 1.310273 22 C 4.665796 7.140581 3.539742 3.566354 4.025373 23 H 5.529141 2.672535 8.120556 6.720645 7.979892 24 H 4.685861 3.415637 8.221113 6.287039 7.314215 25 H 3.653282 6.368255 9.714239 5.168130 7.325119 26 H 7.288826 10.342613 1.004870 5.512994 4.059769 27 H 6.669895 10.474850 1.004596 4.726804 2.781918 28 H 3.359001 2.915176 8.773495 5.252050 7.324911 29 H 2.618702 3.641206 7.029427 3.968497 5.870666 30 H 2.080072 7.386810 6.609418 2.054418 3.872739 31 H 2.068099 4.665380 8.529150 4.308823 6.336437 32 H 3.287604 5.372793 8.582368 4.523666 6.777421 33 H 3.308753 7.531726 7.090009 3.005379 5.005250 34 H 2.745030 6.259517 6.264959 2.651255 4.725886 35 H 3.587682 8.891169 5.179320 2.148772 2.122043 36 H 5.266991 6.903658 4.377087 4.485277 5.108723 11 12 13 14 15 11 N 0.000000 12 N 2.415051 0.000000 13 C 6.204223 4.036698 0.000000 14 C 5.194472 3.134365 3.449449 0.000000 15 C 6.397976 4.115673 1.519298 2.341228 0.000000 16 C 6.657139 4.259248 2.567011 2.363112 1.555386 17 C 5.499036 3.194247 3.299015 1.532015 2.395587 18 C 1.346482 2.818877 6.516497 4.878898 6.434255 19 C 2.682870 1.341335 4.486190 2.547123 4.159721 20 C 2.373493 2.440427 5.753944 3.621369 5.403925 21 C 4.431658 3.524143 5.515574 2.511604 4.647952 22 C 1.342079 1.337285 5.065904 4.435512 5.359649 23 H 6.293938 5.266826 3.830325 6.557150 5.261076 24 H 7.149405 6.037514 3.974682 6.040028 4.769907 25 H 8.540980 6.171206 3.817285 3.729027 2.690014 26 H 2.511400 4.720996 8.405394 6.897739 8.427536 27 H 3.237402 4.775073 8.228329 6.166127 7.960370 28 H 7.061110 4.860149 1.096151 4.271520 2.158211 29 H 5.271271 3.144978 1.094579 3.399126 2.161153 30 H 6.063324 4.154509 4.232513 1.097705 2.886205 31 H 7.381950 5.160761 2.144682 3.050557 1.098302 32 H 7.000772 4.593133 2.641725 3.334788 2.219657 33 H 5.989307 3.851910 4.337433 2.207845 3.360905 34 H 4.741554 2.396551 3.201603 2.153557 2.798795 35 H 5.507113 4.512214 5.952374 2.786874 4.876677 36 H 2.055617 2.056817 5.183756 5.160235 5.729856 16 17 18 19 20 16 C 0.000000 17 C 1.523003 0.000000 18 C 6.726913 5.483678 0.000000 19 C 4.359084 3.146121 2.387468 0.000000 20 C 5.673977 4.422157 1.410484 1.398183 0.000000 21 C 4.867393 3.748790 3.512898 2.206583 2.118150 22 C 5.551028 4.495245 2.307689 2.218988 2.662402 23 H 6.257221 6.543948 7.063920 6.142159 7.020333 24 H 6.270634 6.696385 7.322989 6.223429 6.879539 25 H 1.957047 3.224673 8.489104 6.102124 7.318612 26 H 8.759483 7.506280 2.039033 4.426418 3.317739 27 H 8.298800 7.022156 2.050059 4.005128 2.630118 28 H 2.785830 3.817090 7.472070 5.430390 6.745373 29 H 2.867311 3.134599 5.726096 3.833802 5.118480 30 H 2.775915 2.173793 5.572342 3.380815 4.215806 31 H 2.186062 3.269625 7.333732 5.086408 6.242060 32 H 1.099091 2.193725 7.260669 4.973617 6.347264 33 H 2.185590 1.092740 5.900998 3.697284 4.828366 34 H 2.165864 1.092997 4.952155 2.756709 4.111879 35 H 5.067206 4.106203 4.542154 3.233451 3.171244 36 H 5.887330 4.984158 3.265834 3.204228 3.746188 21 22 23 24 25 21 C 0.000000 22 C 4.356124 0.000000 23 H 7.757537 5.399435 0.000000 24 H 6.928195 6.532022 3.373681 0.000000 25 H 6.104433 7.481559 7.614449 7.156063 0.000000 26 H 5.257141 3.845762 8.337649 8.684184 10.527574 27 H 4.085145 4.353255 8.802699 8.564733 9.892569 28 H 6.497811 5.846919 4.035474 4.558480 3.717806 29 H 5.246826 4.075941 3.451865 4.249275 4.492319 30 H 2.588255 5.421758 7.523719 6.673513 3.587525 31 H 5.242397 6.395936 5.773597 4.780756 2.416314 32 H 5.794330 5.784132 6.085268 6.588856 2.311717 33 H 4.030803 5.070856 7.577756 7.777199 3.446608 34 H 3.997557 3.621060 5.933452 6.562974 4.065440 35 H 1.079886 5.417789 8.488574 7.336523 5.983803 36 H 5.388360 1.084362 4.994723 6.686727 7.840435 26 27 28 29 30 26 H 0.000000 27 H 1.743118 0.000000 28 H 9.352671 9.245121 0.000000 29 H 7.574249 7.556787 1.796111 0.000000 30 H 7.533091 6.589833 4.978032 4.366352 0.000000 31 H 9.308031 8.734018 2.521955 3.056719 3.270224 32 H 9.258736 8.972419 2.467241 2.859883 3.841910 33 H 7.868887 7.315356 4.742063 4.176487 2.449415 34 H 6.932984 6.689242 3.724612 2.688504 3.051961 35 H 6.179955 4.847586 6.897415 5.860253 2.416595 36 H 4.492408 5.268002 5.820280 4.113155 6.201109 31 32 33 34 35 31 H 0.000000 32 H 2.816740 0.000000 33 H 4.097291 2.710704 0.000000 34 H 3.836219 2.435749 1.786787 0.000000 35 H 5.278790 6.084170 4.269388 4.596898 0.000000 36 H 6.783728 5.926008 5.579346 3.986607 6.434628 36 36 H 0.000000 Framework group C1[X(C10H14N5O6P)] Deg. of freedom 102 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.626461 -1.481800 0.214220 2 8 0 -2.713769 -0.212429 0.593489 3 8 0 -3.876592 -2.121084 1.675822 4 8 0 -2.529092 -2.445910 -0.518662 5 8 0 -1.065623 4.174675 -0.378447 6 8 0 -0.340735 1.365389 0.856741 7 8 0 -4.860290 -1.262365 -0.558909 8 7 0 4.970429 -2.317512 0.374119 9 7 0 1.959008 1.185605 0.497822 10 7 0 3.786597 0.278576 1.473896 11 7 0 3.256610 -2.250319 -1.192218 12 7 0 1.600245 -0.494321 -1.265678 13 6 0 -2.200784 0.613016 -0.477699 14 6 0 0.813269 2.056939 0.376269 15 6 0 -1.503623 1.808756 0.148750 16 6 0 -1.012445 2.849287 -0.897799 17 6 0 0.457206 2.480763 -1.052248 18 6 0 3.880354 -1.703189 -0.131744 19 6 0 2.239080 0.028949 -0.208674 20 6 0 3.373189 -0.504292 0.411299 21 6 0 2.906943 1.249198 1.504207 22 6 0 2.180864 -1.621498 -1.690747 23 1 0 -2.980521 -3.087372 -1.086414 24 1 0 -3.050691 -2.223251 2.173969 25 1 0 -1.998443 4.419329 -0.271055 26 1 0 5.291387 -3.172578 -0.044940 27 1 0 5.449671 -1.930372 1.167631 28 1 0 -3.038136 0.947665 -1.100916 29 1 0 -1.495191 0.028566 -1.076581 30 1 0 1.012424 2.938743 0.998938 31 1 0 -2.189958 2.291353 0.857490 32 1 0 -1.565909 2.782373 -1.845007 33 1 0 1.057676 3.316028 -1.420823 34 1 0 0.572268 1.622525 -1.719204 35 1 0 2.905431 2.060125 2.217333 36 1 0 1.701175 -2.114111 -2.529241 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3451914 0.1638319 0.1264873 362 basis functions, 696 primitive gaussians, 362 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2068.0021987919 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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) 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) 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) = -1456.02457856 A.U. after 12 cycles Convg = 0.8710D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005417522 RMS 0.000930541 Step number 9 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.34D+00 RLast= 4.61D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00103 0.00262 0.00424 0.01145 0.01327 Eigenvalues --- 0.01833 0.02110 0.02190 0.02222 0.02261 Eigenvalues --- 0.02322 0.02359 0.02386 0.02392 0.02702 Eigenvalues --- 0.02878 0.02896 0.02990 0.03315 0.04117 Eigenvalues --- 0.04329 0.04839 0.04984 0.05274 0.05287 Eigenvalues --- 0.05514 0.05520 0.05532 0.05738 0.06031 Eigenvalues --- 0.06168 0.06470 0.07003 0.07639 0.07977 Eigenvalues --- 0.08796 0.11591 0.11895 0.13844 0.14162 Eigenvalues --- 0.14374 0.14594 0.15866 0.15990 0.15997 Eigenvalues --- 0.16000 0.16000 0.16021 0.16068 0.16398 Eigenvalues --- 0.16919 0.18693 0.20328 0.21407 0.21968 Eigenvalues --- 0.22085 0.22628 0.23646 0.24104 0.24741 Eigenvalues --- 0.24971 0.25007 0.25010 0.25346 0.26422 Eigenvalues --- 0.27519 0.27751 0.28103 0.33883 0.34065 Eigenvalues --- 0.34195 0.34246 0.34279 0.34437 0.34528 Eigenvalues --- 0.38467 0.38990 0.39825 0.40213 0.41473 Eigenvalues --- 0.43435 0.44045 0.44934 0.46276 0.49463 Eigenvalues --- 0.50278 0.50945 0.51121 0.52062 0.53036 Eigenvalues --- 0.53667 0.55890 0.56701 0.61090 0.62213 Eigenvalues --- 0.63255 0.65554 0.77135 0.83098 0.93806 Eigenvalues --- 0.99749 1.024351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.318 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.15288855 RMS(Int)= 0.00355693 Iteration 2 RMS(Cart)= 0.00820772 RMS(Int)= 0.00061060 Iteration 3 RMS(Cart)= 0.00001561 RMS(Int)= 0.00061055 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00061055 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04014 -0.00210 0.00000 -0.01851 -0.01851 3.02163 R2 3.05150 -0.00465 0.00000 -0.02237 -0.02237 3.02913 R3 3.08832 -0.00542 0.00000 -0.02360 -0.02360 3.06472 R4 2.78259 0.00215 0.00000 0.00190 0.00190 2.78450 R5 2.73322 -0.00052 0.00000 -0.01040 -0.01040 2.72282 R6 1.83284 0.00222 0.00000 -0.00465 -0.00465 1.82819 R7 1.82982 0.00338 0.00000 -0.00291 -0.00291 1.82691 R8 2.69192 0.00075 0.00000 0.00470 0.00470 2.69662 R9 1.83366 -0.00025 0.00000 -0.00036 -0.00036 1.83330 R10 2.69961 -0.00056 0.00000 0.00325 0.00283 2.70244 R11 2.70576 0.00084 0.00000 0.00337 0.00302 2.70879 R12 2.55047 0.00250 0.00000 0.00272 0.00272 2.55319 R13 1.89893 0.00306 0.00000 0.00188 0.00188 1.90081 R14 1.89841 0.00298 0.00000 0.00181 0.00181 1.90022 R15 2.72980 0.00080 0.00000 0.00293 0.00293 2.73273 R16 2.61536 0.00220 0.00000 0.00099 0.00099 2.61635 R17 2.61537 0.00138 0.00000 0.00037 0.00038 2.61574 R18 2.61364 0.00169 0.00000 -0.00070 -0.00070 2.61294 R19 2.47606 -0.00173 0.00000 -0.00184 -0.00184 2.47421 R20 2.54448 -0.00065 0.00000 -0.00114 -0.00114 2.54334 R21 2.53616 -0.00048 0.00000 -0.00057 -0.00055 2.53561 R22 2.53476 0.00028 0.00000 0.00250 0.00250 2.53725 R23 2.52710 -0.00032 0.00000 -0.00028 -0.00026 2.52684 R24 2.87106 0.00096 0.00000 0.00839 0.00839 2.87945 R25 2.07142 0.00024 0.00000 0.00111 0.00111 2.07253 R26 2.06845 0.00002 0.00000 0.00065 0.00065 2.06910 R27 2.89509 0.00033 0.00000 0.00613 0.00619 2.90127 R28 2.07436 -0.00021 0.00000 -0.00339 -0.00339 2.07097 R29 2.93925 -0.00090 0.00000 -0.01908 -0.01888 2.92037 R30 2.07549 0.00007 0.00000 -0.00081 -0.00081 2.07468 R31 2.87806 0.00041 0.00000 -0.00019 0.00027 2.87833 R32 2.07698 -0.00001 0.00000 -0.00060 -0.00060 2.07639 R33 2.06498 -0.00028 0.00000 -0.00099 -0.00099 2.06399 R34 2.06546 -0.00019 0.00000 0.00009 0.00009 2.06556 R35 2.66543 0.00040 0.00000 0.00168 0.00167 2.66709 R36 2.64218 -0.00019 0.00000 0.00057 0.00055 2.64273 R37 2.04069 0.00203 0.00000 0.00174 0.00174 2.04243 R38 2.04915 0.00244 0.00000 0.00214 0.00214 2.05129 A1 1.75876 -0.00091 0.00000 -0.00242 -0.00242 1.75634 A2 1.76222 -0.00030 0.00000 0.00893 0.00892 1.77114 A3 2.07324 0.00080 0.00000 0.00188 0.00187 2.07511 A4 1.85081 0.00011 0.00000 0.00093 0.00093 1.85173 A5 1.98717 -0.00020 0.00000 -0.00395 -0.00396 1.98321 A6 1.99885 0.00033 0.00000 -0.00407 -0.00409 1.99476 A7 2.06794 0.00188 0.00000 0.01646 0.01646 2.08440 A8 1.95485 -0.00037 0.00000 0.00935 0.00935 1.96421 A9 1.91846 -0.00035 0.00000 0.00118 0.00118 1.91965 A10 1.88686 0.00077 0.00000 0.00493 0.00493 1.89179 A11 1.91758 0.00041 0.00000 0.01802 0.01220 1.92978 A12 2.08172 -0.00008 0.00000 0.00053 0.00052 2.08224 A13 2.10128 -0.00007 0.00000 -0.00096 -0.00096 2.10032 A14 2.10012 0.00015 0.00000 0.00037 0.00037 2.10049 A15 2.24166 -0.00062 0.00000 -0.00812 -0.00812 2.23354 A16 2.18550 0.00117 0.00000 0.00914 0.00912 2.19463 A17 1.84522 -0.00051 0.00000 -0.00215 -0.00216 1.84306 A18 1.80946 0.00008 0.00000 0.00064 0.00063 1.81010 A19 2.06403 -0.00046 0.00000 -0.00060 -0.00056 2.06347 A20 1.95251 -0.00152 0.00000 -0.00240 -0.00235 1.95016 A21 1.88235 -0.00042 0.00000 -0.00477 -0.00477 1.87758 A22 1.90114 -0.00017 0.00000 -0.00203 -0.00202 1.89912 A23 1.90616 0.00016 0.00000 -0.00028 -0.00028 1.90589 A24 1.92270 0.00055 0.00000 0.00233 0.00232 1.92502 A25 1.92840 0.00005 0.00000 0.00371 0.00370 1.93211 A26 1.92236 -0.00019 0.00000 0.00083 0.00081 1.92318 A27 1.89696 0.00082 0.00000 0.00232 0.00345 1.90041 A28 1.83359 -0.00017 0.00000 0.02012 0.01750 1.85109 A29 1.92266 -0.00042 0.00000 -0.01506 -0.01445 1.90821 A30 2.01492 -0.00072 0.00000 -0.00752 -0.00653 2.00839 A31 1.86808 -0.00035 0.00000 -0.00374 -0.00426 1.86381 A32 1.92715 0.00083 0.00000 0.00316 0.00355 1.93070 A33 1.91013 0.00034 0.00000 0.00860 0.00931 1.91944 A34 1.85811 -0.00024 0.00000 -0.00282 -0.00489 1.85323 A35 1.90129 -0.00023 0.00000 -0.01460 -0.01396 1.88733 A36 1.97576 0.00017 0.00000 -0.00204 -0.00097 1.97479 A37 1.90197 -0.00013 0.00000 -0.00521 -0.00571 1.89626 A38 1.91514 0.00008 0.00000 0.01552 0.01569 1.93083 A39 1.94479 0.00013 0.00000 -0.00183 -0.00173 1.94307 A40 1.87353 -0.00039 0.00000 -0.01207 -0.01175 1.86178 A41 1.93056 0.00028 0.00000 0.00271 0.00242 1.93297 A42 1.78348 0.00020 0.00000 0.00730 0.00580 1.78929 A43 1.96073 -0.00023 0.00000 -0.00232 -0.00164 1.95909 A44 1.96470 -0.00001 0.00000 0.00598 0.00657 1.97127 A45 1.76874 0.00009 0.00000 0.01388 0.01151 1.78025 A46 1.98041 -0.00019 0.00000 -0.00906 -0.00806 1.97235 A47 1.90423 0.00014 0.00000 0.00332 0.00365 1.90789 A48 1.96006 0.00007 0.00000 0.00433 0.00509 1.96515 A49 1.93207 -0.00028 0.00000 -0.00730 -0.00672 1.92535 A50 1.91403 0.00015 0.00000 -0.00423 -0.00464 1.90939 A51 2.07646 -0.00026 0.00000 -0.00083 -0.00082 2.07564 A52 2.13294 -0.00013 0.00000 -0.00130 -0.00129 2.13165 A53 2.07378 0.00039 0.00000 0.00212 0.00212 2.07590 A54 2.25482 -0.00078 0.00000 -0.00384 -0.00384 2.25099 A55 1.83022 -0.00042 0.00000 0.00119 0.00119 1.83142 A56 2.19809 0.00120 0.00000 0.00262 0.00262 2.20071 A57 2.30425 0.00064 0.00000 0.00447 0.00449 2.30874 A58 1.94684 0.00026 0.00000 -0.00117 -0.00116 1.94568 A59 2.03209 -0.00090 0.00000 -0.00330 -0.00333 2.02877 A60 1.99212 0.00062 0.00000 0.00146 0.00146 1.99358 A61 2.11034 -0.00108 0.00000 -0.00455 -0.00456 2.10578 A62 2.18034 0.00049 0.00000 0.00319 0.00318 2.18352 A63 2.24576 0.00130 0.00000 0.00176 0.00160 2.24736 A64 2.01414 -0.00067 0.00000 -0.00165 -0.00187 2.01227 A65 2.02265 -0.00056 0.00000 0.00112 0.00090 2.02355 D1 3.08560 0.00017 0.00000 0.02102 0.02102 3.10661 D2 1.18546 0.00038 0.00000 0.01830 0.01832 1.20378 D3 -1.01508 -0.00033 0.00000 0.01510 0.01509 -0.99999 D4 -0.86459 0.00048 0.00000 0.02906 0.02906 -0.83553 D5 0.96531 -0.00013 0.00000 0.03807 0.03807 1.00337 D6 -3.10428 0.00025 0.00000 0.03079 0.03078 -3.07349 D7 -2.77179 -0.00024 0.00000 0.06149 0.06149 -2.71029 D8 1.68401 0.00082 0.00000 0.06072 0.06072 1.74474 D9 -0.52253 0.00075 0.00000 0.06797 0.06796 -0.45457 D10 3.04016 -0.00008 0.00000 -0.03936 -0.03935 3.00081 D11 0.95354 -0.00041 0.00000 -0.03825 -0.03826 0.91528 D12 -1.14669 -0.00018 0.00000 -0.03787 -0.03786 -1.18456 D13 -1.19717 0.00034 0.00000 0.05359 0.05284 -1.14433 D14 -3.13639 0.00025 0.00000 0.05241 0.05316 -3.08323 D15 0.99715 0.00034 0.00000 0.05124 0.05123 1.04838 D16 -2.60058 0.00121 0.00000 0.15470 0.15481 -2.44576 D17 -0.43454 0.00071 0.00000 0.15890 0.15945 -0.27509 D18 1.64103 0.00138 0.00000 0.16638 0.16606 1.80709 D19 2.16958 -0.00034 0.00000 -0.14567 -0.14588 2.02371 D20 0.02838 -0.00059 0.00000 -0.14646 -0.14708 -0.11870 D21 -2.03571 -0.00043 0.00000 -0.15560 -0.15567 -2.19137 D22 -0.00733 0.00009 0.00000 0.00668 0.00668 -0.00065 D23 3.13684 -0.00012 0.00000 0.00648 0.00648 -3.13987 D24 -3.13645 0.00018 0.00000 0.01218 0.01218 -3.12427 D25 0.00772 -0.00003 0.00000 0.01197 0.01197 0.01970 D26 1.20039 0.00002 0.00000 -0.01711 -0.01810 1.18229 D27 -0.85365 0.00009 0.00000 -0.03966 -0.03876 -0.89240 D28 -3.00661 -0.00023 0.00000 -0.03578 -0.03571 -3.04232 D29 -1.76083 -0.00028 0.00000 -0.00762 -0.00861 -1.76943 D30 2.46832 -0.00021 0.00000 -0.03018 -0.02926 2.43906 D31 0.31536 -0.00053 0.00000 -0.02629 -0.02621 0.28915 D32 0.13454 -0.00014 0.00000 0.00555 0.00550 0.14004 D33 -3.01723 -0.00013 0.00000 0.00298 0.00293 -3.01431 D34 3.12328 0.00026 0.00000 -0.00137 -0.00137 3.12191 D35 -0.02849 0.00027 0.00000 -0.00394 -0.00394 -0.03243 D36 3.03801 -0.00061 0.00000 -0.00745 -0.00750 3.03051 D37 -0.13208 0.00024 0.00000 -0.00385 -0.00389 -0.13598 D38 0.04292 -0.00080 0.00000 0.00109 0.00108 0.04400 D39 -3.12717 0.00005 0.00000 0.00468 0.00469 -3.12248 D40 -3.12385 -0.00062 0.00000 -0.00711 -0.00712 -3.13097 D41 0.01661 -0.00079 0.00000 -0.00497 -0.00497 0.01164 D42 -0.03663 0.00097 0.00000 0.00229 0.00229 -0.03435 D43 3.13478 0.00011 0.00000 -0.00133 -0.00136 3.13342 D44 -3.13185 -0.00050 0.00000 -0.00671 -0.00669 -3.13855 D45 0.00725 -0.00031 0.00000 -0.00652 -0.00650 0.00075 D46 -0.01630 0.00094 0.00000 0.01713 0.01714 0.00084 D47 -3.11778 -0.00137 0.00000 -0.02191 -0.02189 -3.13967 D48 3.12525 0.00032 0.00000 0.00002 0.00002 3.12527 D49 -0.00419 0.00031 0.00000 0.00311 0.00312 -0.00107 D50 0.01417 -0.00091 0.00000 -0.01486 -0.01487 -0.00070 D51 3.11549 0.00141 0.00000 0.02429 0.02432 3.13981 D52 1.16186 -0.00000 0.00000 0.02135 0.02212 1.18399 D53 -3.05184 0.00003 0.00000 0.02236 0.02168 -3.03016 D54 -0.91561 0.00015 0.00000 0.03709 0.03700 -0.87861 D55 -3.04842 -0.00014 0.00000 0.01739 0.01816 -3.03026 D56 -0.97894 -0.00011 0.00000 0.01840 0.01772 -0.96122 D57 1.15729 0.00001 0.00000 0.03313 0.03303 1.19033 D58 -0.92040 0.00003 0.00000 0.02246 0.02323 -0.89716 D59 1.14909 0.00006 0.00000 0.02347 0.02279 1.17188 D60 -2.99787 0.00018 0.00000 0.03820 0.03811 -2.95976 D61 0.66070 -0.00061 0.00000 -0.10636 -0.10665 0.55405 D62 2.76559 -0.00056 0.00000 -0.09697 -0.09739 2.66819 D63 -1.37797 -0.00040 0.00000 -0.10622 -0.10621 -1.48418 D64 2.74986 -0.00011 0.00000 -0.09372 -0.09384 2.65602 D65 -1.42844 -0.00006 0.00000 -0.08434 -0.08459 -1.51303 D66 0.71119 0.00010 0.00000 -0.09358 -0.09340 0.61779 D67 -1.41185 -0.00045 0.00000 -0.10167 -0.10145 -1.51330 D68 0.69303 -0.00039 0.00000 -0.09229 -0.09219 0.60084 D69 2.83266 -0.00023 0.00000 -0.10153 -0.10101 2.73166 D70 -1.60959 0.00056 0.00000 0.08656 0.08679 -1.52279 D71 0.38631 0.00027 0.00000 0.07576 0.07561 0.46191 D72 2.49608 0.00027 0.00000 0.08615 0.08617 2.58225 D73 2.57424 0.00021 0.00000 0.07900 0.07911 2.65335 D74 -1.71306 -0.00008 0.00000 0.06819 0.06792 -1.64513 D75 0.39672 -0.00009 0.00000 0.07859 0.07849 0.47521 D76 0.44536 0.00020 0.00000 0.07581 0.07564 0.52100 D77 2.44125 -0.00009 0.00000 0.06500 0.06445 2.50571 D78 -1.73216 -0.00010 0.00000 0.07540 0.07502 -1.65714 D79 1.42873 0.00013 0.00000 0.01157 0.01187 1.44060 D80 -0.69044 0.00026 0.00000 0.01183 0.01192 -0.67853 D81 -2.83625 0.00023 0.00000 0.01956 0.01923 -2.81702 D82 -0.61895 0.00005 0.00000 0.01512 0.01590 -0.60306 D83 -2.73813 0.00018 0.00000 0.01538 0.01594 -2.72218 D84 1.39925 0.00015 0.00000 0.02312 0.02325 1.42251 D85 -2.72597 0.00021 0.00000 0.01044 0.01093 -2.71504 D86 1.43804 0.00034 0.00000 0.01071 0.01098 1.44902 D87 -0.70777 0.00031 0.00000 0.01844 0.01829 -0.68948 D88 -0.00285 -0.00016 0.00000 -0.00069 -0.00067 -0.00353 D89 3.13992 0.00001 0.00000 -0.00291 -0.00290 3.13701 D90 3.14132 -0.00037 0.00000 -0.00089 -0.00088 3.14044 D91 0.00090 -0.00020 0.00000 -0.00311 -0.00311 -0.00221 D92 0.00823 0.00033 0.00000 0.00570 0.00570 0.01393 D93 -3.13430 0.00019 0.00000 0.00748 0.00748 -3.12683 D94 3.14008 0.00033 0.00000 0.00319 0.00318 -3.13993 D95 -0.00245 0.00019 0.00000 0.00497 0.00495 0.00250 Item Value Threshold Converged? Maximum Force 0.005418 0.002500 NO RMS Force 0.000931 0.001667 YES Maximum Displacement 0.613016 0.010000 NO RMS Displacement 0.156123 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.598979 0.000000 3 O 1.602946 2.464113 0.000000 4 O 1.621780 2.493797 2.577038 0.000000 5 O 6.237791 4.784662 7.154492 6.821885 0.000000 6 O 4.418142 2.881136 5.037610 4.671473 3.091490 7 O 1.473492 2.646671 2.575663 2.601436 6.640034 8 N 8.212637 7.657527 8.591627 7.044441 8.899482 9 N 6.042652 4.754975 6.690279 5.694353 4.363046 10 N 7.495160 6.415464 7.859397 6.864183 6.539398 11 N 6.562625 6.164243 7.264691 5.273730 7.739702 12 N 5.124376 4.356833 6.097360 4.254302 5.384431 13 C 2.626157 1.440856 3.844774 3.095887 3.756751 14 C 5.639770 4.170990 6.378787 5.650782 2.943012 15 C 3.908132 2.392465 4.805523 4.457514 2.455358 16 C 5.165646 3.790986 6.247391 5.560380 1.426990 17 C 5.801554 4.447643 6.854219 5.804896 2.367155 18 C 7.093275 6.473966 7.623247 5.974278 7.672920 19 C 5.771760 4.768972 6.505063 5.069148 5.289017 20 C 6.747759 5.845492 7.273090 5.906922 6.506406 21 C 7.063411 5.790380 7.483501 6.688151 5.341237 22 C 5.606201 5.168573 6.523134 4.402026 6.702546 23 H 2.153287 3.319996 3.070119 0.966760 7.558225 24 H 2.166633 2.555712 0.967436 2.757333 7.114459 25 H 6.142708 4.757595 7.016030 6.935399 0.970140 26 H 8.608682 8.215066 8.992376 7.314420 9.712884 27 H 8.757776 8.090249 9.032648 7.700190 9.086153 28 H 2.812770 2.073165 4.196871 3.477309 3.894869 29 H 2.934956 2.076666 4.229442 2.789095 4.241362 30 H 6.475037 4.933721 7.083608 6.623052 2.867146 31 H 4.045396 2.545714 4.717138 4.935739 2.542042 32 H 5.157538 4.015023 6.425861 5.545930 2.086789 33 H 6.876905 5.518399 7.935998 6.870500 2.504402 34 H 5.544994 4.396417 6.723168 5.290451 3.304704 35 H 7.642796 6.264040 7.968470 7.450474 5.284605 36 H 5.474463 5.291390 6.526800 4.152799 7.105458 6 7 8 9 10 6 O 0.000000 7 O 5.431567 0.000000 8 N 6.481919 9.463090 0.000000 9 N 2.339882 7.159799 4.624115 0.000000 10 N 4.320464 8.780022 3.062659 2.262177 0.000000 11 N 5.482493 7.638444 2.322894 4.043206 3.714953 12 N 3.401443 6.104545 4.169621 2.461282 3.590472 13 C 2.422564 3.256292 7.479719 4.159131 6.119665 14 C 1.430070 6.595589 6.036639 1.446098 3.638735 15 C 1.433429 4.590187 7.569617 3.501472 5.631579 16 C 2.382789 5.617403 7.947675 3.669107 5.930630 17 C 2.370015 6.475325 6.735722 2.515942 4.719070 18 C 5.305871 8.298610 1.351088 3.526980 2.555319 19 C 3.086336 6.901797 3.647728 1.384513 2.298627 20 C 4.181402 7.981176 2.417841 2.206908 1.382707 21 C 3.328374 8.285656 4.275903 1.384191 1.309298 22 C 4.641259 6.572963 3.539774 3.565329 4.026091 23 H 5.578455 2.642349 7.550163 6.525582 7.649853 24 H 4.687915 3.406437 7.935038 6.186438 7.165863 25 H 3.560100 6.392904 9.677486 5.164720 7.344959 26 H 7.289076 9.815346 1.005865 5.516571 4.065529 27 H 6.673815 10.064101 1.005554 4.729944 2.786286 28 H 3.370155 2.903683 8.412702 5.099716 7.132242 29 H 2.627685 3.669475 6.626631 3.734502 5.575334 30 H 2.069726 7.420010 6.612063 2.051274 3.874793 31 H 2.059067 4.620814 8.454718 4.332525 6.375039 32 H 3.297951 5.345460 8.486236 4.499273 6.745234 33 H 3.304204 7.491645 7.153522 3.033947 5.037169 34 H 2.821800 6.200020 6.215886 2.622037 4.674003 35 H 3.606451 8.849375 5.185730 2.146993 2.123690 36 H 5.245928 6.260855 4.376811 4.485926 5.110854 11 12 13 14 15 11 N 0.000000 12 N 2.415592 0.000000 13 C 5.821425 3.668634 0.000000 14 C 5.188602 3.123931 3.399321 0.000000 15 C 6.229029 3.936379 1.523739 2.353758 0.000000 16 C 6.558547 4.153698 2.561507 2.376877 1.545395 17 C 5.496880 3.198389 3.256790 1.535288 2.393461 18 C 1.345879 2.819219 6.189708 4.877040 6.307805 19 C 2.682033 1.342657 4.212409 2.543979 4.048786 20 C 2.375225 2.443487 5.489084 3.622500 5.314653 21 C 4.431897 3.523645 5.396240 2.519073 4.654188 22 C 1.341787 1.337148 4.657708 4.425572 5.165048 23 H 5.672711 4.856833 3.820026 6.503958 5.265087 24 H 6.812303 5.777752 3.954541 6.007600 4.733901 25 H 8.448748 6.066151 3.851078 3.724541 2.662942 26 H 2.512431 4.723396 8.066910 6.899348 8.300483 27 H 3.238063 4.777075 7.949646 6.170386 7.876025 28 H 6.610621 4.447037 1.096737 4.227892 2.164239 29 H 4.825505 2.706601 1.094921 3.297776 2.167989 30 H 6.059245 4.146623 4.252792 1.095910 2.965473 31 H 7.217615 4.986747 2.144039 3.113398 1.097873 32 H 6.865494 4.464295 2.649302 3.346937 2.209377 33 H 6.069570 3.933876 4.302929 2.204732 3.355587 34 H 4.714723 2.402358 3.150720 2.159149 2.806540 35 H 5.508656 4.510769 5.903427 2.794240 4.932677 36 H 2.055078 2.058188 4.754535 5.150941 5.516458 16 17 18 19 20 16 C 0.000000 17 C 1.523147 0.000000 18 C 6.657420 5.479721 0.000000 19 C 4.301011 3.148669 2.386001 0.000000 20 C 5.630360 4.420757 1.411366 1.398475 0.000000 21 C 4.883110 3.744513 3.513933 2.205352 2.117626 22 C 5.436189 4.497505 2.306532 2.218202 2.664003 23 H 6.264189 6.528256 6.521125 5.799034 6.607202 24 H 6.231751 6.677808 7.036749 6.022213 6.662615 25 H 1.962407 3.219874 8.435773 6.052480 7.292899 26 H 8.688665 7.501949 2.041448 4.427360 3.320218 27 H 8.258641 7.018446 2.051604 4.005084 2.630249 28 H 2.777042 3.758731 7.100079 5.136505 6.457446 29 H 2.877386 3.081845 5.313965 3.476084 4.757785 30 H 2.846846 2.177904 5.571289 3.377370 4.215857 31 H 2.188392 3.292907 7.236293 5.009872 6.198201 32 H 1.098776 2.198231 7.157342 4.895794 6.277049 33 H 2.188892 1.092214 5.968329 3.761648 4.885399 34 H 2.161186 1.093045 4.909805 2.733222 4.069997 35 H 5.112942 4.098102 4.545391 3.232154 3.172216 36 H 5.754135 4.986239 3.265134 3.205564 3.749118 21 22 23 24 25 21 C 0.000000 22 C 4.354938 0.000000 23 H 7.540978 4.820049 0.000000 24 H 6.845840 6.197107 3.413623 0.000000 25 H 6.143888 7.365719 7.641684 7.068788 0.000000 26 H 5.261189 3.846578 7.709830 8.369150 10.476367 27 H 4.088362 4.353613 8.276304 8.309614 9.881158 28 H 6.384594 5.367355 3.993835 4.532032 3.804287 29 H 5.022081 3.612949 3.473175 4.250753 4.534713 30 H 2.591240 5.414566 7.503534 6.672326 3.658541 31 H 5.329600 6.193432 5.741544 4.694456 2.392454 32 H 5.791223 5.636086 6.115388 6.559063 2.337477 33 H 4.043743 5.159550 7.567616 7.753735 3.445337 34 H 3.952551 3.616558 5.926190 6.580872 4.063569 35 H 1.080808 5.416687 8.343074 7.314284 6.061905 36 H 5.388937 1.085496 4.368485 6.339821 7.697116 26 27 28 29 30 26 H 0.000000 27 H 1.744995 0.000000 28 H 8.953915 8.931398 0.000000 29 H 7.157547 7.178265 1.797383 0.000000 30 H 7.535786 6.594490 5.024291 4.312121 0.000000 31 H 9.207460 8.700572 2.536022 3.056598 3.433855 32 H 9.147433 8.897020 2.450951 2.917337 3.905357 33 H 7.937374 7.371319 4.696435 4.132914 2.423922 34 H 6.886324 6.635850 3.628310 2.634338 3.044321 35 H 6.187285 4.854690 6.867551 5.697988 2.418621 36 H 4.492143 5.268479 5.287150 3.665589 6.194270 31 32 33 34 35 31 H 0.000000 32 H 2.790016 0.000000 33 H 4.121471 2.723070 0.000000 34 H 3.852861 2.430540 1.783471 0.000000 35 H 5.437661 6.113240 4.253948 4.550469 0.000000 36 H 6.540592 5.753987 5.667739 3.995717 6.435037 36 36 H 0.000000 Framework group C1[X(C10H14N5O6P)] Deg. of freedom 102 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.423222 -1.531858 0.223675 2 8 0 -2.583283 -0.219273 0.581939 3 8 0 -3.730926 -2.096013 1.692172 4 8 0 -2.272406 -2.492557 -0.395075 5 8 0 -1.111392 4.229796 -0.383630 6 8 0 -0.331807 1.543748 0.933452 7 8 0 -4.622737 -1.400807 -0.622002 8 7 0 4.738445 -2.442992 0.290239 9 7 0 1.942549 1.235331 0.478229 10 7 0 3.764770 0.246973 1.383824 11 7 0 2.940378 -2.316952 -1.174992 12 7 0 1.382408 -0.471163 -1.204634 13 6 0 -2.053014 0.594310 -0.482469 14 6 0 0.835844 2.161528 0.385695 15 6 0 -1.486357 1.861659 0.145628 16 6 0 -1.022071 2.901971 -0.898610 17 6 0 0.461414 2.587382 -1.041035 18 6 0 3.654846 -1.779415 -0.169020 19 6 0 2.113561 0.041669 -0.202065 20 6 0 3.249578 -0.539610 0.370047 21 6 0 2.948014 1.269291 1.428950 22 6 0 1.869056 -1.644392 -1.622571 23 1 0 -2.669175 -3.141069 -0.992260 24 1 0 -2.943127 -2.119005 2.253223 25 1 0 -2.046992 4.437276 -0.232715 26 1 0 4.989704 -3.323385 -0.126343 27 1 0 5.278886 -2.068194 1.050890 28 1 0 -2.865694 0.843721 -1.175418 29 1 0 -1.268526 0.037133 -1.004949 30 1 0 1.102423 3.034839 0.991735 31 1 0 -2.245575 2.293546 0.810751 32 1 0 -1.571490 2.814099 -1.846094 33 1 0 1.039570 3.443034 -1.396742 34 1 0 0.606850 1.743350 -1.720157 35 1 0 3.029819 2.100422 2.115007 36 1 0 1.326993 -2.121776 -2.432863 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3323904 0.1799114 0.1329990 362 basis functions, 696 primitive gaussians, 362 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2088.4407008472 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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) 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) 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) = -1456.02575900 A.U. after 12 cycles Convg = 0.9727D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004605401 RMS 0.000841780 Step number 10 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.22D-01 RLast= 5.77D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00119 0.00285 0.00425 0.01130 0.01326 Eigenvalues --- 0.01832 0.02112 0.02192 0.02223 0.02260 Eigenvalues --- 0.02324 0.02354 0.02373 0.02391 0.02877 Eigenvalues --- 0.02893 0.02900 0.02986 0.03251 0.04091 Eigenvalues --- 0.04287 0.04835 0.05080 0.05220 0.05288 Eigenvalues --- 0.05494 0.05515 0.05541 0.05718 0.05917 Eigenvalues --- 0.06116 0.06545 0.07089 0.07635 0.07949 Eigenvalues --- 0.08698 0.11585 0.11887 0.13830 0.14174 Eigenvalues --- 0.14472 0.14828 0.15826 0.15987 0.15998 Eigenvalues --- 0.16000 0.16005 0.16010 0.16145 0.16307 Eigenvalues --- 0.16869 0.18655 0.20368 0.21423 0.21979 Eigenvalues --- 0.22095 0.23289 0.23634 0.24014 0.24779 Eigenvalues --- 0.24985 0.25008 0.25034 0.25382 0.26190 Eigenvalues --- 0.27626 0.27840 0.28096 0.33907 0.34066 Eigenvalues --- 0.34205 0.34247 0.34279 0.34434 0.34523 Eigenvalues --- 0.38641 0.38971 0.39831 0.40154 0.41722 Eigenvalues --- 0.43460 0.44025 0.44364 0.49206 0.50206 Eigenvalues --- 0.50941 0.51025 0.51879 0.52307 0.53037 Eigenvalues --- 0.53688 0.55907 0.56186 0.61090 0.62241 Eigenvalues --- 0.63768 0.64970 0.77046 0.80491 0.93456 Eigenvalues --- 0.99839 1.017721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.579 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.22608 -0.22608 Cosine: 0.579 > 0.500 Length: 1.739 GDIIS step was calculated using 2 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.20262111 RMS(Int)= 0.00442956 Iteration 2 RMS(Cart)= 0.01364093 RMS(Int)= 0.00116768 Iteration 3 RMS(Cart)= 0.00003174 RMS(Int)= 0.00116750 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00116750 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.02163 0.00399 -0.00419 0.00641 0.00222 3.02385 R2 3.02913 0.00358 -0.00506 0.00653 0.00147 3.03060 R3 3.06472 0.00225 -0.00534 0.00727 0.00193 3.06665 R4 2.78450 0.00175 0.00043 0.00137 0.00180 2.78630 R5 2.72282 0.00294 -0.00235 0.00916 0.00681 2.72963 R6 1.82819 0.00428 -0.00105 0.00487 0.00382 1.83201 R7 1.82691 0.00461 -0.00066 0.00535 0.00469 1.83160 R8 2.69662 -0.00016 0.00106 0.00106 0.00213 2.69874 R9 1.83330 0.00005 -0.00008 0.00008 -0.00000 1.83330 R10 2.70244 -0.00160 0.00064 -0.00105 -0.00005 2.70239 R11 2.70879 0.00012 0.00068 0.00179 0.00119 2.70998 R12 2.55319 0.00102 0.00061 0.00106 0.00168 2.55486 R13 1.90081 0.00214 0.00043 0.00289 0.00331 1.90412 R14 1.90022 0.00210 0.00041 0.00283 0.00324 1.90346 R15 2.73273 0.00195 0.00066 0.00712 0.00778 2.74051 R16 2.61635 0.00199 0.00022 0.00338 0.00361 2.61996 R17 2.61574 0.00110 0.00008 0.00168 0.00176 2.61750 R18 2.61294 0.00161 -0.00016 0.00227 0.00211 2.61505 R19 2.47421 -0.00093 -0.00042 -0.00160 -0.00202 2.47219 R20 2.54334 -0.00014 -0.00026 0.00055 0.00029 2.54363 R21 2.53561 -0.00066 -0.00012 -0.00193 -0.00204 2.53357 R22 2.53725 -0.00028 0.00056 0.00071 0.00127 2.53853 R23 2.52684 -0.00008 -0.00006 0.00061 0.00056 2.52740 R24 2.87945 -0.00003 0.00190 0.00356 0.00545 2.88490 R25 2.07253 0.00005 0.00025 -0.00029 -0.00004 2.07249 R26 2.06910 -0.00014 0.00015 -0.00071 -0.00056 2.06854 R27 2.90127 0.00018 0.00140 0.00313 0.00603 2.90731 R28 2.07097 0.00050 -0.00077 -0.00028 -0.00105 2.06992 R29 2.92037 0.00064 -0.00427 -0.00711 -0.01256 2.90781 R30 2.07468 -0.00007 -0.00018 -0.00155 -0.00174 2.07294 R31 2.87833 0.00001 0.00006 -0.00351 -0.00292 2.87542 R32 2.07639 0.00016 -0.00013 0.00020 0.00006 2.07645 R33 2.06399 -0.00015 -0.00022 -0.00072 -0.00095 2.06304 R34 2.06556 -0.00031 0.00002 -0.00038 -0.00036 2.06520 R35 2.66709 -0.00004 0.00038 -0.00018 0.00019 2.66729 R36 2.64273 -0.00045 0.00012 -0.00108 -0.00096 2.64178 R37 2.04243 0.00145 0.00039 0.00274 0.00313 2.04556 R38 2.05129 0.00163 0.00048 0.00312 0.00360 2.05489 A1 1.75634 -0.00051 -0.00055 -0.00531 -0.00585 1.75049 A2 1.77114 -0.00054 0.00202 0.00179 0.00381 1.77495 A3 2.07511 0.00028 0.00042 0.00325 0.00367 2.07879 A4 1.85173 0.00027 0.00021 0.00036 0.00057 1.85230 A5 1.98321 0.00026 -0.00090 0.00352 0.00262 1.98583 A6 1.99476 0.00013 -0.00092 -0.00401 -0.00494 1.98982 A7 2.08440 0.00067 0.00372 -0.00398 -0.00026 2.08414 A8 1.96421 -0.00024 0.00211 -0.00691 -0.00479 1.95941 A9 1.91965 -0.00007 0.00027 -0.00893 -0.00866 1.91098 A10 1.89179 -0.00018 0.00111 -0.00106 0.00006 1.89185 A11 1.92978 0.00043 0.00276 0.00119 -0.00667 1.92311 A12 2.08224 -0.00011 0.00012 -0.00051 -0.00040 2.08184 A13 2.10032 0.00000 -0.00022 -0.00024 -0.00046 2.09985 A14 2.10049 0.00011 0.00008 0.00065 0.00072 2.10121 A15 2.23354 0.00124 -0.00184 0.00534 0.00351 2.23704 A16 2.19463 -0.00094 0.00206 -0.00488 -0.00282 2.19180 A17 1.84306 -0.00024 -0.00049 -0.00136 -0.00188 1.84118 A18 1.81010 -0.00004 0.00014 -0.00045 -0.00035 1.80974 A19 2.06347 -0.00038 -0.00013 -0.00112 -0.00123 2.06224 A20 1.95016 -0.00065 -0.00053 -0.00068 -0.00119 1.94897 A21 1.87758 0.00006 -0.00108 -0.00509 -0.00617 1.87141 A22 1.89912 0.00004 -0.00046 0.00007 -0.00039 1.89873 A23 1.90589 0.00025 -0.00006 -0.00001 -0.00007 1.90582 A24 1.92502 0.00001 0.00053 0.00076 0.00128 1.92630 A25 1.93211 -0.00040 0.00084 0.00093 0.00176 1.93387 A26 1.92318 0.00006 0.00018 0.00312 0.00330 1.92648 A27 1.90041 0.00093 0.00078 0.01028 0.01262 1.91303 A28 1.85109 -0.00017 0.00396 0.00401 0.00481 1.85590 A29 1.90821 -0.00011 -0.00327 -0.00467 -0.00729 1.90091 A30 2.00839 -0.00081 -0.00148 -0.00547 -0.00594 2.00245 A31 1.86381 -0.00062 -0.00096 -0.00919 -0.01075 1.85306 A32 1.93070 0.00082 0.00080 0.00522 0.00660 1.93730 A33 1.91944 0.00025 0.00210 0.01068 0.01485 1.93429 A34 1.85323 -0.00018 -0.00110 -0.01694 -0.02333 1.82990 A35 1.88733 -0.00013 -0.00316 -0.00747 -0.00906 1.87827 A36 1.97479 0.00044 -0.00022 0.00503 0.00698 1.98177 A37 1.89626 -0.00011 -0.00129 -0.00246 -0.00512 1.89114 A38 1.93083 -0.00029 0.00355 0.01056 0.01496 1.94580 A39 1.94307 0.00045 -0.00039 0.00313 0.00326 1.94633 A40 1.86178 0.00058 -0.00266 -0.00325 -0.00475 1.85703 A41 1.93297 -0.00020 0.00055 0.00549 0.00504 1.93802 A42 1.78929 -0.00081 0.00131 -0.01855 -0.02189 1.76739 A43 1.95909 0.00022 -0.00037 0.00690 0.00840 1.96749 A44 1.97127 -0.00025 0.00149 0.00431 0.00752 1.97880 A45 1.78025 0.00025 0.00260 -0.00614 -0.00690 1.77335 A46 1.97235 -0.00020 -0.00182 -0.00519 -0.00548 1.96687 A47 1.90789 0.00034 0.00083 0.01144 0.01259 1.92048 A48 1.96515 -0.00088 0.00115 -0.00710 -0.00483 1.96032 A49 1.92535 0.00026 -0.00152 0.00319 0.00239 1.92774 A50 1.90939 0.00026 -0.00105 0.00385 0.00225 1.91164 A51 2.07564 0.00002 -0.00019 -0.00011 -0.00030 2.07534 A52 2.13165 -0.00002 -0.00029 -0.00027 -0.00056 2.13109 A53 2.07590 -0.00000 0.00048 0.00039 0.00086 2.07676 A54 2.25099 0.00006 -0.00087 0.00036 -0.00051 2.25047 A55 1.83142 -0.00040 0.00027 0.00014 0.00038 1.83180 A56 2.20071 0.00034 0.00059 -0.00038 0.00020 2.20091 A57 2.30874 -0.00032 0.00102 -0.00102 0.00000 2.30875 A58 1.94568 0.00039 -0.00026 0.00067 0.00039 1.94606 A59 2.02877 -0.00007 -0.00075 0.00036 -0.00040 2.02837 A60 1.99358 0.00033 0.00033 0.00184 0.00209 1.99568 A61 2.10578 -0.00047 -0.00103 -0.00303 -0.00409 2.10169 A62 2.18352 0.00016 0.00072 0.00158 0.00227 2.18580 A63 2.24736 0.00076 0.00036 0.00144 0.00175 2.24911 A64 2.01227 -0.00020 -0.00042 0.00037 -0.00014 2.01213 A65 2.02355 -0.00056 0.00020 -0.00184 -0.00172 2.02183 D1 3.10661 -0.00005 0.00475 0.01825 0.02300 3.12961 D2 1.20378 -0.00005 0.00414 0.01887 0.02303 1.22680 D3 -0.99999 0.00005 0.00341 0.02053 0.02393 -0.97605 D4 -0.83553 0.00040 0.00657 0.03820 0.04477 -0.79076 D5 1.00337 -0.00028 0.00861 0.03836 0.04697 1.05035 D6 -3.07349 0.00027 0.00696 0.03587 0.04283 -3.03067 D7 -2.71029 0.00002 0.01390 0.06793 0.08184 -2.62845 D8 1.74474 0.00069 0.01373 0.07293 0.08666 1.83139 D9 -0.45457 0.00005 0.01536 0.07085 0.08621 -0.36836 D10 3.00081 -0.00006 -0.00890 -0.04261 -0.05151 2.94930 D11 0.91528 -0.00012 -0.00865 -0.04065 -0.04931 0.86598 D12 -1.18456 -0.00037 -0.00856 -0.04449 -0.05304 -1.23760 D13 -1.14433 -0.00013 0.01195 0.01793 0.02761 -1.11672 D14 -3.08323 0.00029 0.01202 0.03994 0.05422 -3.02901 D15 1.04838 0.00034 0.01158 0.03341 0.04499 1.09337 D16 -2.44576 0.00083 0.03500 0.13083 0.16565 -2.28011 D17 -0.27509 0.00029 0.03605 0.13267 0.16891 -0.10618 D18 1.80709 0.00111 0.03754 0.13865 0.17556 1.98265 D19 2.02371 -0.00015 -0.03298 -0.17377 -0.20652 1.81718 D20 -0.11870 -0.00071 -0.03325 -0.17557 -0.20893 -0.32763 D21 -2.19137 -0.00021 -0.03519 -0.17507 -0.20969 -2.40106 D22 -0.00065 -0.00011 0.00151 -0.00731 -0.00580 -0.00645 D23 -3.13987 -0.00026 0.00146 -0.01106 -0.00959 3.13373 D24 -3.12427 -0.00002 0.00275 -0.00104 0.00171 -3.12256 D25 0.01970 -0.00017 0.00271 -0.00479 -0.00208 0.01762 D26 1.18229 -0.00005 -0.00409 -0.01069 -0.01593 1.16637 D27 -0.89240 0.00002 -0.00876 -0.01972 -0.02736 -0.91977 D28 -3.04232 -0.00003 -0.00807 -0.01585 -0.02390 -3.06622 D29 -1.76943 -0.00045 -0.00195 -0.00341 -0.00649 -1.77593 D30 2.43906 -0.00039 -0.00662 -0.01244 -0.01793 2.42113 D31 0.28915 -0.00044 -0.00593 -0.00857 -0.01447 0.27467 D32 0.14004 -0.00002 0.00124 0.00818 0.00941 0.14945 D33 -3.01431 0.00018 0.00066 0.01796 0.01861 -2.99570 D34 3.12191 0.00022 -0.00031 0.00157 0.00125 3.12316 D35 -0.03243 0.00042 -0.00089 0.01136 0.01045 -0.02198 D36 3.03051 -0.00031 -0.00170 -0.02520 -0.02689 3.00362 D37 -0.13598 0.00035 -0.00088 -0.00874 -0.00963 -0.14560 D38 0.04400 -0.00080 0.00025 -0.01999 -0.01975 0.02425 D39 -3.12248 -0.00014 0.00106 -0.00353 -0.00249 -3.12497 D40 -3.13097 -0.00030 -0.00161 -0.00409 -0.00570 -3.13667 D41 0.01164 -0.00052 -0.00112 -0.01097 -0.01209 -0.00045 D42 -0.03435 0.00081 0.00052 0.01901 0.01955 -0.01479 D43 3.13342 0.00013 -0.00031 0.00178 0.00143 3.13485 D44 -3.13855 -0.00012 -0.00151 0.00073 -0.00078 -3.13932 D45 0.00075 0.00003 -0.00147 0.00436 0.00289 0.00364 D46 0.00084 0.00006 0.00387 -0.00624 -0.00237 -0.00153 D47 -3.13967 -0.00001 -0.00495 0.01838 0.01344 -3.12624 D48 3.12527 0.00024 0.00000 0.00754 0.00754 3.13281 D49 -0.00107 0.00001 0.00070 -0.00417 -0.00346 -0.00453 D50 -0.00070 -0.00008 -0.00336 0.00581 0.00245 0.00175 D51 3.13981 -0.00001 0.00550 -0.01894 -0.01343 3.12638 D52 1.18399 -0.00016 0.00500 -0.02419 -0.01716 1.16683 D53 -3.03016 0.00006 0.00490 -0.03506 -0.03201 -3.06216 D54 -0.87861 -0.00009 0.00837 -0.01986 -0.01167 -0.89028 D55 -3.03026 -0.00008 0.00410 -0.02670 -0.02057 -3.05083 D56 -0.96122 0.00015 0.00401 -0.03757 -0.03542 -0.99664 D57 1.19033 -0.00001 0.00747 -0.02237 -0.01508 1.17525 D58 -0.89716 -0.00027 0.00525 -0.02160 -0.01432 -0.91148 D59 1.17188 -0.00004 0.00515 -0.03247 -0.02917 1.14271 D60 -2.95976 -0.00020 0.00862 -0.01727 -0.00883 -2.96859 D61 0.55405 0.00045 -0.02411 -0.03318 -0.05808 0.49597 D62 2.66819 -0.00055 -0.02202 -0.04814 -0.07078 2.59741 D63 -1.48418 -0.00012 -0.02401 -0.03848 -0.06254 -1.54672 D64 2.65602 0.00101 -0.02122 -0.02069 -0.04236 2.61366 D65 -1.51303 0.00001 -0.01912 -0.03565 -0.05507 -1.56809 D66 0.61779 0.00044 -0.02112 -0.02599 -0.04682 0.57096 D67 -1.51330 0.00024 -0.02294 -0.03273 -0.05572 -1.56902 D68 0.60084 -0.00076 -0.02084 -0.04769 -0.06842 0.53242 D69 2.73166 -0.00032 -0.02284 -0.03803 -0.06018 2.67147 D70 -1.52279 0.00032 0.01962 0.15889 0.17910 -1.34369 D71 0.46191 0.00075 0.01709 0.14673 0.16362 0.62553 D72 2.58225 0.00007 0.01948 0.14399 0.16334 2.74560 D73 2.65335 -0.00014 0.01789 0.15403 0.17232 2.82566 D74 -1.64513 0.00030 0.01536 0.14187 0.15684 -1.48830 D75 0.47521 -0.00038 0.01775 0.13913 0.15656 0.63177 D76 0.52100 -0.00009 0.01710 0.14581 0.16261 0.68361 D77 2.50571 0.00034 0.01457 0.13365 0.14713 2.65284 D78 -1.65714 -0.00034 0.01696 0.13091 0.14685 -1.51029 D79 1.44060 -0.00023 0.00268 -0.07424 -0.07106 1.36953 D80 -0.67853 0.00030 0.00269 -0.06067 -0.05798 -0.73650 D81 -2.81702 0.00040 0.00435 -0.06298 -0.05922 -2.87624 D82 -0.60306 -0.00060 0.00359 -0.06809 -0.06323 -0.66629 D83 -2.72218 -0.00007 0.00360 -0.05452 -0.05014 -2.77233 D84 1.42251 0.00002 0.00526 -0.05683 -0.05139 1.37112 D85 -2.71504 -0.00023 0.00247 -0.06695 -0.06338 -2.77842 D86 1.44902 0.00030 0.00248 -0.05339 -0.05029 1.39873 D87 -0.68948 0.00039 0.00413 -0.05569 -0.05153 -0.74101 D88 -0.00353 -0.00016 -0.00015 -0.00645 -0.00660 -0.01012 D89 3.13701 0.00007 -0.00066 0.00069 0.00003 3.13704 D90 3.14044 -0.00031 -0.00020 -0.01019 -0.01039 3.13005 D91 -0.00221 -0.00008 -0.00070 -0.00306 -0.00376 -0.00597 D92 0.01393 0.00006 0.00129 -0.00056 0.00072 0.01465 D93 -3.12683 -0.00013 0.00169 -0.00623 -0.00455 -3.13137 D94 -3.13993 0.00025 0.00072 0.00886 0.00957 -3.13036 D95 0.00250 0.00006 0.00112 0.00319 0.00430 0.00680 Item Value Threshold Converged? Maximum Force 0.004605 0.002500 NO RMS Force 0.000842 0.001667 YES Maximum Displacement 0.658412 0.010000 NO RMS Displacement 0.210711 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.600155 0.000000 3 O 1.603726 2.459620 0.000000 4 O 1.622802 2.499380 2.579030 0.000000 5 O 6.284741 4.817744 7.177751 6.868519 0.000000 6 O 4.439867 2.884196 5.043523 4.750224 2.960070 7 O 1.474447 2.651370 2.579314 2.598948 6.712929 8 N 7.594341 7.181484 7.951997 6.351392 8.857493 9 N 5.780367 4.520566 6.448334 5.411110 4.315867 10 N 7.128385 6.115634 7.502468 6.436364 6.495429 11 N 5.852907 5.614019 6.551088 4.488960 7.700231 12 N 4.570855 3.875188 5.578220 3.697145 5.344402 13 C 2.630043 1.444457 3.844945 3.117951 3.794773 14 C 5.535369 4.072999 6.286727 5.546816 2.883536 15 C 3.905667 2.392268 4.795602 4.493363 2.453405 16 C 5.168132 3.791253 6.239124 5.594790 1.428114 17 C 5.680758 4.340191 6.748592 5.694594 2.362596 18 C 6.481560 5.990275 7.003758 5.292305 7.630210 19 C 5.331210 4.382792 6.083910 4.605767 5.245145 20 C 6.266078 5.447290 6.797389 5.370746 6.462168 21 C 6.820854 5.589402 7.263142 6.393530 5.296848 22 C 4.909361 4.613180 5.850271 3.649797 6.664890 23 H 2.150011 3.307627 3.107087 0.969240 7.569239 24 H 2.165642 2.528058 0.969459 2.776631 7.089955 25 H 6.243890 4.829324 7.072345 7.039545 0.970138 26 H 7.928045 7.701159 8.278440 6.560569 9.673175 27 H 8.202780 7.662180 8.460060 7.069934 9.043020 28 H 2.796460 2.075981 4.182528 3.469245 4.002567 29 H 2.962784 2.079512 4.248926 2.840448 4.232850 30 H 6.452629 4.924625 7.078042 6.564777 2.839592 31 H 4.022432 2.543383 4.689720 4.950474 2.603284 32 H 5.207673 4.056860 6.455173 5.654156 2.091333 33 H 6.759748 5.421904 7.837377 6.743874 2.513888 34 H 5.343364 4.219484 6.547408 5.112279 3.309639 35 H 7.500777 6.155427 7.857794 7.243772 5.239252 36 H 4.694979 4.696121 5.778914 3.323614 7.071591 6 7 8 9 10 6 O 0.000000 7 O 5.436254 0.000000 8 N 6.489673 8.834555 0.000000 9 N 2.353742 6.899819 4.626043 0.000000 10 N 4.329248 8.420280 3.063376 2.263608 0.000000 11 N 5.490174 6.912679 2.323588 4.045761 3.716729 12 N 3.412320 5.543937 4.170171 2.463315 3.592022 13 C 2.438003 3.253834 7.122613 3.945918 5.872916 14 C 1.430043 6.489053 6.041898 1.450215 3.641369 15 C 1.434058 4.569786 7.442853 3.448018 5.572056 16 C 2.356905 5.610439 7.922551 3.654789 5.917768 17 C 2.376877 6.341545 6.751728 2.517327 4.724135 18 C 5.314320 7.682826 1.351976 3.528542 2.556433 19 C 3.100722 6.464230 3.647752 1.386421 2.299430 20 C 4.192078 7.504097 2.418328 2.208339 1.383823 21 C 3.344850 8.049338 4.275515 1.385122 1.308228 22 C 4.649552 5.858887 3.539020 3.567145 4.026610 23 H 5.632546 2.614465 6.816306 6.214876 7.199525 24 H 4.677167 3.407914 7.331217 5.942825 6.810529 25 H 3.396755 6.538939 9.597943 5.096007 7.271864 26 H 7.295750 9.113699 1.007618 5.520095 4.067959 27 H 6.681573 9.502791 1.007267 4.731310 2.785806 28 H 3.383224 2.879208 8.023054 4.902622 6.889664 29 H 2.654259 3.697565 6.236054 3.439497 5.245433 30 H 2.064059 7.406127 6.605668 2.046419 3.863746 31 H 2.052321 4.570955 8.328121 4.336256 6.372518 32 H 3.312584 5.373913 8.494595 4.505012 6.752562 33 H 3.292600 7.365006 7.217132 3.054283 5.069753 34 H 2.868672 5.970977 6.229186 2.619526 4.670550 35 H 3.620238 8.715428 5.188179 2.146750 2.125385 36 H 5.248957 5.434210 4.377980 4.488803 5.113110 11 12 13 14 15 11 N 0.000000 12 N 2.415895 0.000000 13 C 5.409684 3.262098 0.000000 14 C 5.196221 3.132743 3.297593 0.000000 15 C 6.063548 3.771533 1.526625 2.348802 0.000000 16 C 6.526126 4.120021 2.564225 2.371514 1.538747 17 C 5.520113 3.221761 3.134254 1.538481 2.365948 18 C 1.346032 2.818873 5.821507 4.882636 6.172488 19 C 2.682505 1.343331 3.888093 2.551580 3.933033 20 C 2.376044 2.443757 5.171650 3.627497 5.209749 21 C 4.432787 3.525034 5.215552 2.521757 4.633282 22 C 1.340706 1.337445 4.227940 4.433857 4.987244 23 H 4.835918 4.273393 3.797308 6.365815 5.259400 24 H 6.155289 5.299788 3.938444 5.901746 4.707955 25 H 8.372412 5.996129 3.939082 3.651550 2.650328 26 H 2.513382 4.724811 7.689026 6.906292 8.159253 27 H 3.240176 4.778318 7.624150 6.174191 7.770584 28 H 6.151447 4.023861 1.096714 4.148200 2.167687 29 H 4.408463 2.244864 1.094622 3.132375 2.171575 30 H 6.059583 4.151967 4.227699 1.095356 3.033189 31 H 7.015877 4.798227 2.142095 3.173576 1.096954 32 H 6.874492 4.472868 2.705143 3.357060 2.209449 33 H 6.145939 4.000523 4.190456 2.203344 3.338132 34 H 4.745593 2.445107 2.957930 2.171016 2.751481 35 H 5.511412 4.512622 5.790009 2.792038 4.955010 36 H 2.055579 2.058905 4.304364 5.159674 5.318257 16 17 18 19 20 16 C 0.000000 17 C 1.521605 0.000000 18 C 6.629821 5.496334 0.000000 19 C 4.276451 3.162514 2.385359 0.000000 20 C 5.608165 4.432148 1.411467 1.397969 0.000000 21 C 4.876805 3.741191 3.513749 2.206036 2.117398 22 C 5.401417 4.523247 2.304890 2.218109 2.663300 23 H 6.249751 6.364409 5.805328 5.314004 6.048599 24 H 6.202950 6.565959 6.451164 5.617982 6.202355 25 H 1.963436 3.214182 8.357285 5.980303 7.216977 26 H 8.662187 7.522558 2.043447 4.428723 3.322209 27 H 8.237347 7.030566 2.053552 4.005283 2.630812 28 H 2.799541 3.646766 6.703872 4.813938 6.132997 29 H 2.870528 2.907007 4.909515 3.082935 4.376210 30 H 2.875162 2.185067 5.566858 3.377105 4.209923 31 H 2.192611 3.311511 7.096070 4.910575 6.116247 32 H 1.098810 2.202146 7.164943 4.903586 6.284248 33 H 2.183748 1.091713 6.032484 3.811896 4.935412 34 H 2.161408 1.092855 4.926647 2.749811 4.078153 35 H 5.113176 4.085504 4.547641 3.233645 3.174217 36 H 5.716031 5.017297 3.265553 3.206834 3.750254 21 22 23 24 25 21 C 0.000000 22 C 4.355221 0.000000 23 H 7.221205 4.020551 0.000000 24 H 6.618966 5.586615 3.478499 0.000000 25 H 6.077381 7.293922 7.720630 7.062352 0.000000 26 H 5.262507 3.846414 6.902174 7.704229 10.396812 27 H 4.086924 4.353960 7.611148 7.763265 9.801506 28 H 6.218201 4.889248 3.927171 4.504707 3.989116 29 H 4.745890 3.177508 3.481618 4.254668 4.586216 30 H 2.579610 5.418239 7.410761 6.639064 3.622015 31 H 5.388042 5.968661 5.715292 4.653914 2.412186 32 H 5.797792 5.645828 6.168613 6.573690 2.358641 33 H 4.052261 5.236349 7.381337 7.645069 3.457648 34 H 3.939766 3.658120 5.686341 6.417313 4.069955 35 H 1.082465 5.418141 8.109483 7.188721 5.999456 36 H 5.390753 1.087402 3.445744 5.681731 7.627787 26 27 28 29 30 26 H 0.000000 27 H 1.748365 0.000000 28 H 8.531358 8.582001 0.000000 29 H 6.764972 6.804053 1.799186 0.000000 30 H 7.531943 6.584871 5.031924 4.190854 0.000000 31 H 9.050478 8.614215 2.528963 3.056342 3.612286 32 H 9.157421 8.905066 2.510795 3.006252 3.929142 33 H 8.010455 7.425745 4.598183 3.951022 2.412087 34 H 6.906162 6.642310 3.420341 2.394161 3.047440 35 H 6.191412 4.856076 6.775190 5.475283 2.399705 36 H 4.493343 5.270912 4.756709 3.261586 6.201056 31 32 33 34 35 31 H 0.000000 32 H 2.745450 0.000000 33 H 4.167819 2.704735 0.000000 34 H 3.814109 2.452520 1.784325 0.000000 35 H 5.569345 6.116728 4.237013 4.528070 0.000000 36 H 6.265589 5.764162 5.753656 4.048913 6.437755 36 36 H 0.000000 Framework group C1[X(C10H14N5O6P)] Deg. of freedom 102 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.095288 -1.642755 0.239362 2 8 0 -2.359918 -0.267934 0.599352 3 8 0 -3.361286 -2.219660 1.711898 4 8 0 -1.874269 -2.518176 -0.374023 5 8 0 -1.155829 4.312101 -0.286143 6 8 0 -0.357098 1.768451 0.999893 7 8 0 -4.298007 -1.611016 -0.612961 8 7 0 4.447319 -2.527678 0.240479 9 7 0 1.870793 1.311380 0.393520 10 7 0 3.698858 0.272528 1.231905 11 7 0 2.553827 -2.386519 -1.098857 12 7 0 1.099312 -0.457922 -1.136941 13 6 0 -1.913525 0.598142 -0.466998 14 6 0 0.800386 2.288380 0.340404 15 6 0 -1.514154 1.927837 0.167823 16 6 0 -1.116978 3.003974 -0.857811 17 6 0 0.352109 2.675468 -1.079502 18 6 0 3.369704 -1.830312 -0.184099 19 6 0 1.931203 0.072049 -0.225005 20 6 0 3.072510 -0.539118 0.302450 21 6 0 2.950641 1.345293 1.260321 22 6 0 1.491190 -1.680661 -1.511241 23 1 0 -2.221683 -3.145055 -1.026521 24 1 0 -2.582661 -2.139751 2.283918 25 1 0 -2.072389 4.510541 -0.037733 26 1 0 4.615313 -3.449343 -0.130472 27 1 0 5.062769 -2.138522 0.936443 28 1 0 -2.740380 0.744979 -1.172358 29 1 0 -1.059182 0.136299 -0.971970 30 1 0 1.159354 3.164481 0.891218 31 1 0 -2.338619 2.266864 0.807063 32 1 0 -1.717708 2.957001 -1.776670 33 1 0 0.910501 3.523303 -1.481014 34 1 0 0.454858 1.819392 -1.750999 35 1 0 3.125194 2.212115 1.884725 36 1 0 0.855927 -2.179948 -2.238975 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3158394 0.2083317 0.1427596 362 basis functions, 696 primitive gaussians, 362 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2120.3255561972 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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) 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) 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) = -1456.02519358 A.U. after 13 cycles Convg = 0.6829D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008161688 RMS 0.001402141 Step number 11 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.15D+00 RLast= 7.54D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00283 0.00375 0.00532 0.01188 0.01382 Eigenvalues --- 0.01832 0.02108 0.02191 0.02220 0.02274 Eigenvalues --- 0.02328 0.02364 0.02372 0.02410 0.02721 Eigenvalues --- 0.02877 0.02897 0.03012 0.03275 0.04109 Eigenvalues --- 0.04257 0.04862 0.05032 0.05283 0.05437 Eigenvalues --- 0.05514 0.05549 0.05681 0.05791 0.05914 Eigenvalues --- 0.06090 0.06520 0.07197 0.07732 0.07941 Eigenvalues --- 0.08802 0.11470 0.11653 0.13870 0.14156 Eigenvalues --- 0.14429 0.14490 0.15709 0.15921 0.15998 Eigenvalues --- 0.16000 0.16003 0.16008 0.16037 0.16176 Eigenvalues --- 0.16878 0.19115 0.20310 0.21411 0.21984 Eigenvalues --- 0.22099 0.23189 0.23611 0.23996 0.24795 Eigenvalues --- 0.24998 0.25008 0.25191 0.25690 0.26907 Eigenvalues --- 0.27557 0.28092 0.28691 0.33903 0.34072 Eigenvalues --- 0.34205 0.34265 0.34314 0.34427 0.34528 Eigenvalues --- 0.38804 0.38851 0.39869 0.40054 0.41648 Eigenvalues --- 0.43442 0.44012 0.44238 0.48515 0.49375 Eigenvalues --- 0.50380 0.50952 0.51164 0.51916 0.53053 Eigenvalues --- 0.53695 0.55905 0.55995 0.61090 0.62248 Eigenvalues --- 0.63048 0.64791 0.76903 0.78545 0.93334 Eigenvalues --- 0.99797 1.012381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.224 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.16699890 RMS(Int)= 0.00215239 Iteration 2 RMS(Cart)= 0.00502939 RMS(Int)= 0.00015173 Iteration 3 RMS(Cart)= 0.00000900 RMS(Int)= 0.00015170 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015170 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.02385 0.00287 0.00000 0.00633 0.00633 3.03019 R2 3.03060 0.00318 0.00000 0.00574 0.00574 3.03634 R3 3.06665 0.00238 0.00000 0.00491 0.00491 3.07156 R4 2.78630 0.00092 0.00000 0.00116 0.00116 2.78746 R5 2.72963 0.00193 0.00000 0.00406 0.00406 2.73369 R6 1.83201 0.00233 0.00000 0.00509 0.00509 1.83710 R7 1.83160 0.00222 0.00000 0.00563 0.00563 1.83723 R8 2.69874 -0.00200 0.00000 -0.00305 -0.00305 2.69569 R9 1.83330 0.00010 0.00000 -0.00016 -0.00016 1.83314 R10 2.70239 0.00101 0.00000 -0.00313 -0.00302 2.69937 R11 2.70998 0.00195 0.00000 0.00223 0.00206 2.71204 R12 2.55486 -0.00013 0.00000 0.00167 0.00167 2.55653 R13 1.90412 0.00055 0.00000 0.00314 0.00314 1.90726 R14 1.90346 0.00054 0.00000 0.00304 0.00304 1.90650 R15 2.74051 0.00469 0.00000 0.00617 0.00617 2.74668 R16 2.61996 0.00207 0.00000 0.00468 0.00470 2.62466 R17 2.61750 0.00084 0.00000 0.00223 0.00224 2.61974 R18 2.61505 -0.00031 0.00000 0.00212 0.00210 2.61714 R19 2.47219 -0.00068 0.00000 -0.00241 -0.00242 2.46977 R20 2.54363 -0.00031 0.00000 -0.00046 -0.00045 2.54318 R21 2.53357 -0.00095 0.00000 -0.00144 -0.00143 2.53214 R22 2.53853 -0.00139 0.00000 -0.00133 -0.00134 2.53719 R23 2.52740 -0.00019 0.00000 -0.00030 -0.00030 2.52710 R24 2.88490 -0.00080 0.00000 -0.00290 -0.00290 2.88200 R25 2.07249 0.00027 0.00000 0.00029 0.00029 2.07278 R26 2.06854 -0.00157 0.00000 -0.00176 -0.00176 2.06678 R27 2.90731 0.00147 0.00000 -0.00066 -0.00043 2.90688 R28 2.06992 -0.00008 0.00000 0.00100 0.00100 2.07092 R29 2.90781 0.00095 0.00000 0.00878 0.00857 2.91638 R30 2.07294 0.00030 0.00000 0.00112 0.00112 2.07407 R31 2.87542 0.00246 0.00000 0.00497 0.00501 2.88042 R32 2.07645 0.00012 0.00000 0.00054 0.00054 2.07699 R33 2.06304 0.00029 0.00000 0.00024 0.00024 2.06328 R34 2.06520 -0.00040 0.00000 -0.00130 -0.00130 2.06389 R35 2.66729 -0.00011 0.00000 0.00002 0.00002 2.66731 R36 2.64178 0.00036 0.00000 -0.00001 -0.00002 2.64176 R37 2.04556 0.00035 0.00000 0.00291 0.00291 2.04847 R38 2.05489 0.00013 0.00000 0.00323 0.00323 2.05812 A1 1.75049 -0.00033 0.00000 -0.00271 -0.00271 1.74777 A2 1.77495 0.00077 0.00000 -0.00271 -0.00271 1.77224 A3 2.07879 -0.00016 0.00000 0.00218 0.00218 2.08097 A4 1.85230 -0.00031 0.00000 -0.00103 -0.00103 1.85127 A5 1.98583 0.00034 0.00000 0.00054 0.00054 1.98637 A6 1.98982 -0.00030 0.00000 0.00268 0.00268 1.99250 A7 2.08414 0.00049 0.00000 0.00077 0.00077 2.08491 A8 1.95941 0.00004 0.00000 -0.00558 -0.00558 1.95384 A9 1.91098 0.00022 0.00000 -0.00100 -0.00100 1.90999 A10 1.89185 -0.00026 0.00000 0.00000 0.00000 1.89185 A11 1.92311 0.00244 0.00000 0.00702 0.00584 1.92896 A12 2.08184 -0.00005 0.00000 -0.00067 -0.00067 2.08117 A13 2.09985 0.00002 0.00000 0.00000 0.00000 2.09985 A14 2.10121 0.00002 0.00000 0.00064 0.00064 2.10186 A15 2.23704 0.00816 0.00000 0.01682 0.01675 2.25379 A16 2.19180 -0.00654 0.00000 -0.01006 -0.01024 2.18156 A17 1.84118 -0.00150 0.00000 -0.00251 -0.00260 1.83858 A18 1.80974 -0.00030 0.00000 -0.00154 -0.00159 1.80815 A19 2.06224 -0.00061 0.00000 -0.00228 -0.00228 2.05996 A20 1.94897 0.00126 0.00000 -0.00067 -0.00068 1.94829 A21 1.87141 -0.00034 0.00000 -0.00032 -0.00032 1.87109 A22 1.89873 0.00028 0.00000 -0.00135 -0.00136 1.89737 A23 1.90582 -0.00046 0.00000 -0.00001 -0.00002 1.90580 A24 1.92630 -0.00088 0.00000 -0.00256 -0.00256 1.92374 A25 1.93387 0.00132 0.00000 0.00425 0.00425 1.93812 A26 1.92648 0.00005 0.00000 -0.00009 -0.00009 1.92639 A27 1.91303 0.00369 0.00000 0.01882 0.01893 1.93197 A28 1.85590 -0.00094 0.00000 0.00211 0.00167 1.85758 A29 1.90091 -0.00167 0.00000 -0.01025 -0.01014 1.89077 A30 2.00245 0.00070 0.00000 0.00541 0.00535 2.00780 A31 1.85306 -0.00270 0.00000 -0.01776 -0.01774 1.83532 A32 1.93730 0.00090 0.00000 0.00137 0.00144 1.93874 A33 1.93429 0.00295 0.00000 0.00949 0.00975 1.94404 A34 1.82990 -0.00219 0.00000 0.00985 0.00905 1.83895 A35 1.87827 0.00004 0.00000 -0.00376 -0.00354 1.87472 A36 1.98177 0.00060 0.00000 0.00258 0.00276 1.98452 A37 1.89114 -0.00205 0.00000 -0.00653 -0.00672 1.88443 A38 1.94580 0.00076 0.00000 -0.01128 -0.01116 1.93464 A39 1.94633 -0.00047 0.00000 0.00026 0.00035 1.94668 A40 1.85703 -0.00159 0.00000 -0.00010 0.00011 1.85714 A41 1.93802 0.00011 0.00000 -0.00213 -0.00228 1.93574 A42 1.76739 0.00177 0.00000 0.01123 0.01053 1.77793 A43 1.96749 -0.00041 0.00000 -0.00340 -0.00312 1.96437 A44 1.97880 0.00063 0.00000 -0.00473 -0.00453 1.97427 A45 1.77335 -0.00043 0.00000 0.00290 0.00256 1.77591 A46 1.96687 -0.00003 0.00000 -0.00327 -0.00312 1.96375 A47 1.92048 0.00029 0.00000 0.00284 0.00282 1.92330 A48 1.96032 -0.00092 0.00000 -0.01132 -0.01118 1.94914 A49 1.92774 0.00136 0.00000 0.00659 0.00661 1.93435 A50 1.91164 -0.00021 0.00000 0.00254 0.00251 1.91415 A51 2.07534 -0.00004 0.00000 -0.00046 -0.00046 2.07488 A52 2.13109 0.00003 0.00000 -0.00009 -0.00008 2.13100 A53 2.07676 0.00001 0.00000 0.00055 0.00054 2.07730 A54 2.25047 0.00165 0.00000 0.00127 0.00126 2.25173 A55 1.83180 0.00007 0.00000 -0.00043 -0.00042 1.83137 A56 2.20091 -0.00171 0.00000 -0.00086 -0.00089 2.20002 A57 2.30875 -0.00126 0.00000 -0.00209 -0.00207 2.30667 A58 1.94606 0.00040 0.00000 0.00150 0.00148 1.94754 A59 2.02837 0.00086 0.00000 0.00059 0.00060 2.02896 A60 1.99568 0.00133 0.00000 0.00341 0.00338 1.99905 A61 2.10169 -0.00059 0.00000 -0.00378 -0.00381 2.09787 A62 2.18580 -0.00075 0.00000 0.00048 0.00045 2.18624 A63 2.24911 0.00020 0.00000 0.00271 0.00271 2.25182 A64 2.01213 0.00017 0.00000 -0.00046 -0.00046 2.01167 A65 2.02183 -0.00036 0.00000 -0.00218 -0.00219 2.01964 D1 3.12961 -0.00029 0.00000 -0.00976 -0.00976 3.11985 D2 1.22680 -0.00007 0.00000 -0.00720 -0.00721 1.21960 D3 -0.97605 -0.00022 0.00000 -0.00992 -0.00992 -0.98597 D4 -0.79076 -0.00020 0.00000 -0.00997 -0.00998 -0.80074 D5 1.05035 0.00042 0.00000 -0.01411 -0.01411 1.03624 D6 -3.03067 0.00004 0.00000 -0.01107 -0.01107 -3.04174 D7 -2.62845 -0.00025 0.00000 -0.02667 -0.02666 -2.65512 D8 1.83139 -0.00008 0.00000 -0.02249 -0.02249 1.80890 D9 -0.36836 -0.00008 0.00000 -0.02423 -0.02423 -0.39259 D10 2.94930 -0.00103 0.00000 0.00360 0.00360 2.95291 D11 0.86598 0.00006 0.00000 0.00757 0.00757 0.87355 D12 -1.23760 0.00011 0.00000 0.00851 0.00851 -1.22909 D13 -1.11672 0.00075 0.00000 0.00553 0.00521 -1.11151 D14 -3.02901 -0.00027 0.00000 -0.00763 -0.00731 -3.03632 D15 1.09337 -0.00007 0.00000 -0.00042 -0.00042 1.09296 D16 -2.28011 -0.00287 0.00000 -0.07869 -0.07881 -2.35892 D17 -0.10618 -0.00040 0.00000 -0.05943 -0.05944 -0.16562 D18 1.98265 -0.00074 0.00000 -0.06209 -0.06218 1.92047 D19 1.81718 0.00206 0.00000 0.09200 0.09210 1.90929 D20 -0.32763 0.00105 0.00000 0.07740 0.07734 -0.25029 D21 -2.40106 0.00127 0.00000 0.08719 0.08732 -2.31374 D22 -0.00645 -0.00018 0.00000 -0.00536 -0.00537 -0.01182 D23 3.13373 -0.00011 0.00000 -0.00528 -0.00528 3.12845 D24 -3.12256 -0.00007 0.00000 -0.00447 -0.00447 -3.12703 D25 0.01762 0.00000 0.00000 -0.00439 -0.00438 0.01324 D26 1.16637 0.00252 0.00000 0.04913 0.04914 1.21551 D27 -0.91977 0.00056 0.00000 0.02902 0.02908 -0.89069 D28 -3.06622 0.00095 0.00000 0.03688 0.03686 -3.02936 D29 -1.77593 0.00177 0.00000 0.01754 0.01752 -1.75840 D30 2.42113 -0.00019 0.00000 -0.00257 -0.00254 2.41859 D31 0.27467 0.00020 0.00000 0.00529 0.00524 0.27991 D32 0.14945 0.00084 0.00000 -0.00603 -0.00622 0.14323 D33 -2.99570 0.00036 0.00000 -0.01342 -0.01367 -3.00937 D34 3.12316 0.00075 0.00000 0.01938 0.01940 -3.14062 D35 -0.02198 0.00027 0.00000 0.01199 0.01195 -0.01003 D36 3.00362 0.00143 0.00000 0.00836 0.00806 3.01168 D37 -0.14560 0.00120 0.00000 0.02191 0.02169 -0.12392 D38 0.02425 -0.00030 0.00000 -0.01952 -0.01951 0.00474 D39 -3.12497 -0.00053 0.00000 -0.00597 -0.00589 -3.13086 D40 -3.13667 -0.00023 0.00000 -0.00948 -0.00948 3.13704 D41 -0.00045 -0.00004 0.00000 -0.00921 -0.00918 -0.00963 D42 -0.01479 0.00019 0.00000 0.01767 0.01766 0.00286 D43 3.13485 0.00043 0.00000 0.00339 0.00326 3.13811 D44 -3.13932 0.00007 0.00000 0.00231 0.00233 -3.13699 D45 0.00364 0.00000 0.00000 0.00223 0.00224 0.00588 D46 -0.00153 0.00031 0.00000 -0.00007 -0.00008 -0.00160 D47 -3.12624 -0.00061 0.00000 -0.00494 -0.00496 -3.13119 D48 3.13281 0.00009 0.00000 0.00169 0.00166 3.13447 D49 -0.00453 0.00067 0.00000 0.01052 0.01055 0.00602 D50 0.00175 -0.00061 0.00000 -0.00595 -0.00597 -0.00422 D51 3.12638 0.00032 0.00000 -0.00104 -0.00106 3.12532 D52 1.16683 0.00041 0.00000 -0.00551 -0.00526 1.16156 D53 -3.06216 0.00006 0.00000 0.01531 0.01507 -3.04709 D54 -0.89028 -0.00009 0.00000 -0.00245 -0.00246 -0.89274 D55 -3.05083 0.00006 0.00000 -0.00873 -0.00849 -3.05932 D56 -0.99664 -0.00029 0.00000 0.01208 0.01185 -0.98479 D57 1.17525 -0.00044 0.00000 -0.00568 -0.00568 1.16956 D58 -0.91148 0.00042 0.00000 -0.00771 -0.00746 -0.91894 D59 1.14271 0.00006 0.00000 0.01311 0.01287 1.15559 D60 -2.96859 -0.00008 0.00000 -0.00465 -0.00466 -2.97325 D61 0.49597 -0.00063 0.00000 0.01656 0.01640 0.51238 D62 2.59741 -0.00201 0.00000 0.00329 0.00320 2.60061 D63 -1.54672 -0.00209 0.00000 0.00635 0.00631 -1.54041 D64 2.61366 0.00380 0.00000 0.04526 0.04517 2.65883 D65 -1.56809 0.00242 0.00000 0.03200 0.03197 -1.53612 D66 0.57096 0.00234 0.00000 0.03505 0.03508 0.60604 D67 -1.56902 0.00144 0.00000 0.02686 0.02679 -1.54222 D68 0.53242 0.00006 0.00000 0.01359 0.01359 0.54601 D69 2.67147 -0.00002 0.00000 0.01665 0.01670 2.68818 D70 -1.34369 -0.00012 0.00000 -0.06981 -0.06967 -1.41336 D71 0.62553 -0.00121 0.00000 -0.06408 -0.06398 0.56155 D72 2.74560 0.00043 0.00000 -0.06449 -0.06445 2.68115 D73 2.82566 -0.00263 0.00000 -0.08957 -0.08953 2.73613 D74 -1.48830 -0.00372 0.00000 -0.08384 -0.08384 -1.57214 D75 0.63177 -0.00208 0.00000 -0.08425 -0.08431 0.54746 D76 0.68361 -0.00095 0.00000 -0.07416 -0.07421 0.60940 D77 2.65284 -0.00204 0.00000 -0.06843 -0.06852 2.58431 D78 -1.51029 -0.00040 0.00000 -0.06884 -0.06899 -1.57928 D79 1.36953 -0.00021 0.00000 0.03367 0.03373 1.40327 D80 -0.73650 0.00053 0.00000 0.04127 0.04124 -0.69526 D81 -2.87624 0.00046 0.00000 0.04119 0.04113 -2.83511 D82 -0.66629 0.00014 0.00000 0.02860 0.02874 -0.63755 D83 -2.77233 0.00088 0.00000 0.03620 0.03625 -2.73608 D84 1.37112 0.00081 0.00000 0.03612 0.03614 1.40726 D85 -2.77842 -0.00079 0.00000 0.02798 0.02815 -2.75027 D86 1.39873 -0.00004 0.00000 0.03558 0.03566 1.43439 D87 -0.74101 -0.00011 0.00000 0.03550 0.03555 -0.70546 D88 -0.01012 0.00019 0.00000 0.00201 0.00203 -0.00809 D89 3.13704 -0.00002 0.00000 0.00172 0.00172 3.13877 D90 3.13005 0.00026 0.00000 0.00209 0.00212 3.13218 D91 -0.00597 0.00006 0.00000 0.00181 0.00181 -0.00415 D92 0.01465 -0.00014 0.00000 -0.00208 -0.00209 0.01256 D93 -3.13137 0.00002 0.00000 -0.00186 -0.00185 -3.13323 D94 -3.13036 -0.00059 0.00000 -0.00918 -0.00924 -3.13960 D95 0.00680 -0.00044 0.00000 -0.00897 -0.00901 -0.00220 Item Value Threshold Converged? Maximum Force 0.008162 0.002500 NO RMS Force 0.001402 0.001667 YES Maximum Displacement 0.640971 0.010000 NO RMS Displacement 0.167041 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.603506 0.000000 3 O 1.606763 2.461729 0.000000 4 O 1.625399 2.501223 2.582531 0.000000 5 O 6.264994 4.804702 7.162776 6.865849 0.000000 6 O 4.450351 2.890992 5.046897 4.758610 3.014740 7 O 1.475061 2.656517 2.582863 2.603925 6.674910 8 N 8.103777 7.550449 8.454958 6.942064 8.898988 9 N 5.972211 4.673371 6.610842 5.641502 4.341170 10 N 7.416263 6.327407 7.762831 6.800027 6.508553 11 N 6.440676 6.052492 7.120120 5.148299 7.769890 12 N 5.023381 4.258197 5.988842 4.157157 5.422643 13 C 2.635401 1.446608 3.849713 3.116527 3.781370 14 C 5.607800 4.126671 6.338021 5.643236 2.910852 15 C 3.909451 2.392436 4.798408 4.490414 2.456200 16 C 5.176880 3.796951 6.247033 5.600550 1.426500 17 C 5.763774 4.402682 6.812403 5.789497 2.363582 18 C 6.983185 6.365544 7.490027 5.869023 7.679553 19 C 5.680900 4.672141 6.402701 4.989472 5.296044 20 C 6.653053 5.745500 7.160498 5.822825 6.498670 21 C 7.013773 5.729438 7.425551 6.653013 5.300812 22 C 5.488024 5.061480 6.390155 4.277834 6.745949 23 H 2.153765 3.317691 3.101895 0.972221 7.577085 24 H 2.166646 2.529068 0.972153 2.770212 7.089148 25 H 6.184026 4.787698 7.027505 6.994798 0.970055 26 H 8.488213 8.101889 8.839607 7.197699 9.723204 27 H 8.660452 7.990306 8.908537 7.613140 9.071454 28 H 2.803329 2.076978 4.190956 3.470944 3.954856 29 H 2.963513 2.080664 4.248347 2.833514 4.248005 30 H 6.481092 4.933586 7.081386 6.638061 2.854634 31 H 4.020585 2.537916 4.690074 4.944673 2.572958 32 H 5.195115 4.046070 6.450509 5.618854 2.088547 33 H 6.840748 5.476330 7.895172 6.852826 2.490143 34 H 5.489394 4.334536 6.669084 5.259485 3.307534 35 H 7.611308 6.219974 7.933152 7.433870 5.217770 36 H 5.339792 5.179769 6.378897 4.002820 7.165311 6 7 8 9 10 6 O 0.000000 7 O 5.450995 0.000000 8 N 6.545929 9.367329 0.000000 9 N 2.370739 7.093619 4.628318 0.000000 10 N 4.349344 8.708635 3.062302 2.266013 0.000000 11 N 5.570972 7.531764 2.323829 4.049275 3.717350 12 N 3.498801 6.014538 4.170397 2.465675 3.593009 13 C 2.445756 3.265860 7.416438 4.091099 6.056915 14 C 1.428446 6.562781 6.052490 1.453479 3.642917 15 C 1.435150 4.579761 7.575363 3.496531 5.629964 16 C 2.369604 5.623174 7.983324 3.675998 5.940156 17 C 2.376926 6.434952 6.768654 2.524150 4.733014 18 C 5.377160 8.201964 1.352859 3.530726 2.556284 19 C 3.159263 6.820367 3.648887 1.388910 2.301494 20 C 4.239505 7.896988 2.419050 2.209941 1.384933 21 C 3.349942 8.238330 4.273156 1.386309 1.306948 22 C 4.738114 6.469682 3.537715 3.568812 4.025519 23 H 5.653390 2.624455 7.465324 6.466957 7.594115 24 H 4.676539 3.411478 7.787297 6.087195 7.050477 25 H 3.455707 6.450806 9.663498 5.127733 7.294225 26 H 7.359461 9.709160 1.009279 5.523860 4.068510 27 H 6.725764 9.978178 1.008874 4.733146 2.783877 28 H 3.388166 2.894883 8.347277 5.042362 7.075865 29 H 2.670568 3.704810 6.557059 3.639059 5.491395 30 H 2.055772 7.428425 6.589369 2.036284 3.839745 31 H 2.051111 4.572230 8.465370 4.357832 6.400380 32 H 3.310794 5.374010 8.554554 4.519425 6.774193 33 H 3.291682 7.454307 7.195606 3.044988 5.054171 34 H 2.867411 6.138806 6.271356 2.639938 4.706411 35 H 3.597678 8.816407 5.187514 2.146794 2.125795 36 H 5.345372 6.140145 4.378608 4.491186 5.113759 11 12 13 14 15 11 N 0.000000 12 N 2.416630 0.000000 13 C 5.758506 3.601861 0.000000 14 C 5.215917 3.156381 3.358288 0.000000 15 C 6.242012 3.953301 1.525089 2.353168 0.000000 16 C 6.613757 4.210902 2.569058 2.375858 1.543282 17 C 5.542338 3.242185 3.206387 1.538256 2.381722 18 C 1.345792 2.818202 6.123618 4.895750 6.314373 19 C 2.683777 1.342624 4.142574 2.567063 4.055345 20 C 2.376226 2.442571 5.421518 3.636564 5.317550 21 C 4.432454 3.525578 5.345383 2.519047 4.658267 22 C 1.339948 1.337286 4.596146 4.455955 5.182071 23 H 5.554543 4.751618 3.812814 6.481668 5.271812 24 H 6.659608 5.657624 3.938514 5.944808 4.708180 25 H 8.473642 6.101783 3.894481 3.677973 2.650007 26 H 2.513650 4.725842 8.003872 6.920030 8.308074 27 H 3.241938 4.779366 7.888567 6.180748 7.879662 28 H 6.542019 4.379527 1.096866 4.199874 2.164593 29 H 4.761229 2.619675 1.093691 3.236035 2.172571 30 H 6.058410 4.162131 4.251960 1.095883 3.004661 31 H 7.222309 4.998769 2.136195 3.147889 1.097549 32 H 6.957493 4.550800 2.684266 3.354567 2.211489 33 H 6.126527 3.983308 4.256042 2.201042 3.341618 34 H 4.780526 2.462295 3.080496 2.172354 2.791757 35 H 5.512705 4.514194 5.859604 2.779838 4.931927 36 H 2.055996 2.058760 4.694274 5.184215 5.533662 16 17 18 19 20 16 C 0.000000 17 C 1.524254 0.000000 18 C 6.695976 5.513789 0.000000 19 C 4.334633 3.178261 2.385802 0.000000 20 C 5.656295 4.445444 1.411478 1.397958 0.000000 21 C 4.882143 3.743412 3.512020 2.206775 2.115976 22 C 5.499085 4.545575 2.302459 2.216879 2.660663 23 H 6.273762 6.485780 6.428140 5.718018 6.531026 24 H 6.208809 6.616462 6.891213 5.903281 6.533628 25 H 1.961950 3.215805 8.431403 6.049125 7.271191 26 H 8.732863 7.542778 2.045211 4.430922 3.324138 27 H 8.284907 7.044514 2.055676 4.006932 2.632214 28 H 2.796677 3.719097 7.032438 5.071847 6.393098 29 H 2.884085 3.012821 5.239107 3.382485 4.672422 30 H 2.866349 2.186303 5.555874 3.375029 4.195717 31 H 2.189038 3.305249 7.246230 5.028279 6.215406 32 H 1.099096 2.201559 7.227537 4.951682 6.327776 33 H 2.178293 1.091840 6.011472 3.796316 4.916153 34 H 2.167979 1.092164 4.965014 2.777891 4.113599 35 H 5.091805 4.079819 4.547742 3.235288 3.174698 36 H 5.826223 5.039810 3.265098 3.206474 3.749395 21 22 23 24 25 21 C 0.000000 22 C 4.353662 0.000000 23 H 7.505757 4.693543 0.000000 24 H 6.768776 6.056253 3.463299 0.000000 25 H 6.085418 7.408242 7.679893 7.040618 0.000000 26 H 5.261790 3.845794 7.611505 8.208178 10.474449 27 H 4.083769 4.353755 8.208453 8.172994 9.849662 28 H 6.341574 5.299769 3.948440 4.508950 3.898325 29 H 4.942727 3.548213 3.493328 4.247055 4.565624 30 H 2.554600 5.424025 7.503609 6.642445 3.631247 31 H 5.372828 6.197884 5.721741 4.656790 2.387729 32 H 5.802066 5.736331 6.152016 6.563756 2.355274 33 H 4.037348 5.217704 7.521373 7.691429 3.435809 34 H 3.964551 3.683136 5.865656 6.513809 4.070848 35 H 1.084003 5.418004 8.324745 7.259925 5.974061 36 H 5.390769 1.089112 4.205031 6.190127 7.760818 26 27 28 29 30 26 H 0.000000 27 H 1.751523 0.000000 28 H 8.886528 8.870008 0.000000 29 H 7.093618 7.107702 1.798492 0.000000 30 H 7.519235 6.562788 5.041428 4.274460 0.000000 31 H 9.213704 8.715882 2.517998 3.053631 3.531471 32 H 9.227738 8.953192 2.492218 2.969026 3.922945 33 H 7.990430 7.403900 4.662523 4.064046 2.413523 34 H 6.949910 6.685107 3.557310 2.547215 3.051964 35 H 6.192413 4.854226 6.832364 5.623688 2.364468 36 H 4.494138 5.272862 5.215120 3.614007 6.212590 31 32 33 34 35 31 H 0.000000 32 H 2.765460 0.000000 33 H 4.137039 2.708803 0.000000 34 H 3.846458 2.446982 1.785446 0.000000 35 H 5.487365 6.098680 4.223450 4.546305 0.000000 36 H 6.534968 5.868267 5.734898 4.064449 6.439097 36 36 H 0.000000 Framework group C1[X(C10H14N5O6P)] Deg. of freedom 102 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.348977 -1.576126 0.229185 2 8 0 -2.515568 -0.252128 0.580880 3 8 0 -3.624505 -2.138355 1.708938 4 8 0 -2.194615 -2.527889 -0.406043 5 8 0 -1.129659 4.254575 -0.343268 6 8 0 -0.370656 1.647467 0.966525 7 8 0 -4.563172 -1.463735 -0.600818 8 7 0 4.709385 -2.428739 0.313131 9 7 0 1.906749 1.252373 0.439523 10 7 0 3.741757 0.284836 1.351351 11 7 0 2.897757 -2.342153 -1.139689 12 7 0 1.341746 -0.494325 -1.206494 13 6 0 -2.020228 0.582574 -0.491773 14 6 0 0.801436 2.192784 0.358834 15 6 0 -1.520185 1.878025 0.138829 16 6 0 -1.076539 2.938459 -0.890917 17 6 0 0.400247 2.605048 -1.067812 18 6 0 3.620721 -1.776525 -0.155542 19 6 0 2.077964 0.042202 -0.220207 20 6 0 3.219094 -0.523742 0.355829 21 6 0 2.939302 1.316368 1.362340 22 6 0 1.826097 -1.678831 -1.594674 23 1 0 -2.597331 -3.146390 -1.038885 24 1 0 -2.824118 -2.117715 2.260333 25 1 0 -2.053223 4.459997 -0.129171 26 1 0 4.950853 -3.328083 -0.076121 27 1 0 5.259641 -2.030453 1.059062 28 1 0 -2.844677 0.791609 -1.184380 29 1 0 -1.211044 0.059963 -1.009711 30 1 0 1.121185 3.061734 0.945049 31 1 0 -2.316590 2.269769 0.784498 32 1 0 -1.647343 2.880346 -1.828369 33 1 0 0.967357 3.465072 -1.429556 34 1 0 0.529269 1.764787 -1.753478 35 1 0 3.028404 2.171563 2.022464 36 1 0 1.268461 -2.181923 -2.383410 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3263317 0.1849527 0.1343599 362 basis functions, 696 primitive gaussians, 362 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2090.6662465352 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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) 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) 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) = -1456.02606720 A.U. after 13 cycles Convg = 0.4345D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002656174 RMS 0.000642034 Step number 12 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.18D-01 RLast= 3.41D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00285 0.00367 0.00461 0.01211 0.01390 Eigenvalues --- 0.01807 0.02111 0.02191 0.02224 0.02276 Eigenvalues --- 0.02331 0.02365 0.02366 0.02405 0.02858 Eigenvalues --- 0.02894 0.03000 0.03243 0.03397 0.04110 Eigenvalues --- 0.04282 0.04828 0.05140 0.05272 0.05449 Eigenvalues --- 0.05513 0.05539 0.05729 0.05885 0.06022 Eigenvalues --- 0.06518 0.06532 0.07120 0.07746 0.07951 Eigenvalues --- 0.09359 0.11534 0.11732 0.13720 0.14175 Eigenvalues --- 0.14436 0.14555 0.15650 0.15997 0.16000 Eigenvalues --- 0.16000 0.16003 0.16024 0.16098 0.16238 Eigenvalues --- 0.16926 0.19437 0.21178 0.21390 0.21970 Eigenvalues --- 0.22097 0.22933 0.23677 0.24099 0.24729 Eigenvalues --- 0.24987 0.25008 0.25159 0.25942 0.27292 Eigenvalues --- 0.27764 0.28032 0.30245 0.33898 0.34068 Eigenvalues --- 0.34199 0.34266 0.34391 0.34440 0.34535 Eigenvalues --- 0.38631 0.39109 0.39756 0.41115 0.42014 Eigenvalues --- 0.43432 0.44034 0.44360 0.46943 0.49764 Eigenvalues --- 0.50561 0.50958 0.51142 0.52060 0.53094 Eigenvalues --- 0.53685 0.55981 0.56007 0.61090 0.62464 Eigenvalues --- 0.62614 0.64880 0.76896 0.78187 0.93271 Eigenvalues --- 0.99743 1.011101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.953 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.85515 0.14485 Cosine: 0.953 > 0.500 Length: 1.050 GDIIS step was calculated using 2 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.03577415 RMS(Int)= 0.00039459 Iteration 2 RMS(Cart)= 0.00076988 RMS(Int)= 0.00003033 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00003033 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03019 0.00112 -0.00092 0.00070 -0.00022 3.02997 R2 3.03634 0.00116 -0.00083 0.00041 -0.00042 3.03592 R3 3.07156 0.00015 -0.00071 -0.00061 -0.00132 3.07024 R4 2.78746 -0.00024 -0.00017 -0.00005 -0.00021 2.78725 R5 2.73369 -0.00023 -0.00059 -0.00091 -0.00150 2.73219 R6 1.83710 -0.00007 -0.00074 0.00032 -0.00042 1.83668 R7 1.83723 -0.00052 -0.00082 0.00006 -0.00075 1.83648 R8 2.69569 -0.00094 0.00044 -0.00190 -0.00145 2.69424 R9 1.83314 0.00020 0.00002 0.00016 0.00018 1.83332 R10 2.69937 -0.00162 0.00044 -0.00331 -0.00280 2.69657 R11 2.71204 -0.00125 -0.00030 -0.00223 -0.00253 2.70951 R12 2.55653 -0.00075 -0.00024 -0.00042 -0.00066 2.55587 R13 1.90726 -0.00100 -0.00045 -0.00066 -0.00111 1.90615 R14 1.90650 -0.00096 -0.00044 -0.00064 -0.00108 1.90541 R15 2.74668 -0.00203 -0.00089 -0.00261 -0.00350 2.74317 R16 2.62466 -0.00194 -0.00068 -0.00162 -0.00230 2.62236 R17 2.61974 -0.00026 -0.00032 -0.00002 -0.00035 2.61939 R18 2.61714 0.00043 -0.00030 0.00070 0.00040 2.61755 R19 2.46977 0.00080 0.00035 0.00069 0.00104 2.47082 R20 2.54318 0.00048 0.00007 0.00039 0.00046 2.54364 R21 2.53214 0.00080 0.00021 0.00091 0.00112 2.53325 R22 2.53719 -0.00024 0.00019 -0.00063 -0.00044 2.53675 R23 2.52710 0.00005 0.00004 -0.00007 -0.00002 2.52708 R24 2.88200 -0.00073 0.00042 -0.00238 -0.00196 2.88004 R25 2.07278 -0.00020 -0.00004 -0.00027 -0.00032 2.07246 R26 2.06678 0.00060 0.00025 0.00100 0.00125 2.06803 R27 2.90688 -0.00128 0.00006 -0.00274 -0.00262 2.90426 R28 2.07092 0.00009 -0.00014 0.00064 0.00050 2.07142 R29 2.91638 0.00027 -0.00124 0.00370 0.00238 2.91876 R30 2.07407 0.00012 -0.00016 0.00061 0.00044 2.07451 R31 2.88042 -0.00017 -0.00073 0.00098 0.00020 2.88063 R32 2.07699 0.00002 -0.00008 0.00018 0.00010 2.07709 R33 2.06328 0.00021 -0.00003 0.00045 0.00042 2.06369 R34 2.06389 0.00015 0.00019 0.00001 0.00020 2.06409 R35 2.66731 -0.00044 -0.00000 -0.00055 -0.00056 2.66675 R36 2.64176 -0.00046 0.00000 -0.00075 -0.00075 2.64101 R37 2.04847 -0.00066 -0.00042 -0.00058 -0.00101 2.04746 R38 2.05812 -0.00073 -0.00047 -0.00067 -0.00114 2.05699 A1 1.74777 0.00028 0.00039 0.00140 0.00179 1.74957 A2 1.77224 -0.00005 0.00039 -0.00151 -0.00112 1.77112 A3 2.08097 -0.00053 -0.00032 -0.00192 -0.00223 2.07873 A4 1.85127 0.00022 0.00015 0.00097 0.00112 1.85239 A5 1.98637 0.00019 -0.00008 0.00021 0.00013 1.98651 A6 1.99250 -0.00004 -0.00039 0.00097 0.00059 1.99308 A7 2.08491 -0.00029 -0.00011 0.00047 0.00036 2.08527 A8 1.95384 0.00035 0.00081 0.00133 0.00213 1.95597 A9 1.90999 0.00038 0.00014 0.00278 0.00292 1.91291 A10 1.89185 -0.00007 -0.00000 -0.00061 -0.00061 1.89124 A11 1.92896 -0.00086 -0.00085 0.00389 0.00303 1.93199 A12 2.08117 -0.00002 0.00010 -0.00012 -0.00002 2.08115 A13 2.09985 0.00005 -0.00000 0.00017 0.00017 2.10002 A14 2.10186 -0.00004 -0.00009 -0.00007 -0.00017 2.10169 A15 2.25379 -0.00266 -0.00243 -0.00439 -0.00680 2.24699 A16 2.18156 0.00154 0.00148 0.00340 0.00492 2.18648 A17 1.83858 0.00108 0.00038 0.00181 0.00218 1.84076 A18 1.80815 -0.00003 0.00023 0.00050 0.00072 1.80887 A19 2.05996 0.00050 0.00033 0.00124 0.00157 2.06154 A20 1.94829 -0.00027 0.00010 -0.00102 -0.00091 1.94737 A21 1.87109 0.00033 0.00005 0.00249 0.00253 1.87362 A22 1.89737 0.00022 0.00020 0.00152 0.00172 1.89909 A23 1.90580 -0.00034 0.00000 -0.00077 -0.00076 1.90504 A24 1.92374 -0.00042 0.00037 -0.00202 -0.00165 1.92209 A25 1.93812 0.00026 -0.00062 0.00050 -0.00011 1.93801 A26 1.92639 -0.00003 0.00001 -0.00157 -0.00156 1.92483 A27 1.93197 -0.00146 -0.00274 -0.01088 -0.01367 1.91830 A28 1.85758 0.00120 -0.00024 0.00234 0.00201 1.85959 A29 1.89077 0.00028 0.00147 0.00613 0.00760 1.89838 A30 2.00780 -0.00186 -0.00077 -0.00909 -0.00991 1.99788 A31 1.83532 0.00202 0.00257 0.01023 0.01285 1.84817 A32 1.93874 -0.00015 -0.00021 0.00190 0.00169 1.94043 A33 1.94404 -0.00104 -0.00141 -0.00658 -0.00793 1.93610 A34 1.83895 0.00080 -0.00131 0.00816 0.00674 1.84569 A35 1.87472 0.00007 0.00051 0.00054 0.00108 1.87581 A36 1.98452 -0.00049 -0.00040 -0.00323 -0.00359 1.98093 A37 1.88443 0.00066 0.00097 0.00440 0.00535 1.88978 A38 1.93464 -0.00000 0.00162 -0.00330 -0.00165 1.93299 A39 1.94668 -0.00014 -0.00005 0.00108 0.00106 1.94774 A40 1.85714 0.00087 -0.00002 0.00457 0.00460 1.86174 A41 1.93574 -0.00022 0.00033 -0.00070 -0.00040 1.93533 A42 1.77793 -0.00072 -0.00153 0.00730 0.00557 1.78350 A43 1.96437 0.00039 0.00045 -0.00414 -0.00363 1.96074 A44 1.97427 -0.00019 0.00066 -0.00719 -0.00647 1.96780 A45 1.77591 -0.00035 -0.00037 0.00788 0.00742 1.78333 A46 1.96375 0.00018 0.00045 -0.00096 -0.00050 1.96325 A47 1.92330 -0.00022 -0.00041 -0.00375 -0.00413 1.91917 A48 1.94914 0.00061 0.00162 -0.00070 0.00095 1.95010 A49 1.93435 -0.00012 -0.00096 -0.00135 -0.00228 1.93207 A50 1.91415 -0.00011 -0.00036 -0.00076 -0.00114 1.91300 A51 2.07488 0.00025 0.00007 0.00061 0.00067 2.07556 A52 2.13100 0.00011 0.00001 0.00024 0.00025 2.13126 A53 2.07730 -0.00036 -0.00008 -0.00085 -0.00093 2.07637 A54 2.25173 -0.00103 -0.00018 -0.00180 -0.00197 2.24977 A55 1.83137 0.00011 0.00006 -0.00040 -0.00035 1.83102 A56 2.20002 0.00092 0.00013 0.00217 0.00231 2.20233 A57 2.30667 0.00029 0.00030 0.00067 0.00098 2.30766 A58 1.94754 -0.00015 -0.00021 -0.00005 -0.00027 1.94727 A59 2.02896 -0.00014 -0.00009 -0.00062 -0.00071 2.02825 A60 1.99905 -0.00101 -0.00049 -0.00190 -0.00243 1.99662 A61 2.09787 0.00077 0.00055 0.00172 0.00227 2.10014 A62 2.18624 0.00025 -0.00006 0.00023 0.00016 2.18640 A63 2.25182 -0.00065 -0.00039 -0.00093 -0.00133 2.25048 A64 2.01167 0.00039 0.00007 0.00074 0.00078 2.01245 A65 2.01964 0.00027 0.00032 0.00032 0.00061 2.02025 D1 3.11985 -0.00006 0.00141 -0.00611 -0.00469 3.11516 D2 1.21960 -0.00035 0.00104 -0.00713 -0.00608 1.21352 D3 -0.98597 0.00010 0.00144 -0.00587 -0.00443 -0.99040 D4 -0.80074 -0.00005 0.00145 -0.00831 -0.00687 -0.80761 D5 1.03624 0.00005 0.00204 -0.00919 -0.00715 1.02909 D6 -3.04174 0.00030 0.00160 -0.00705 -0.00545 -3.04719 D7 -2.65512 0.00039 0.00386 -0.01578 -0.01191 -2.66703 D8 1.80890 0.00004 0.00326 -0.01704 -0.01378 1.79512 D9 -0.39259 -0.00035 0.00351 -0.01872 -0.01521 -0.40780 D10 2.95291 -0.00031 -0.00052 0.00584 0.00532 2.95823 D11 0.87355 -0.00011 -0.00110 0.00602 0.00492 0.87847 D12 -1.22909 0.00001 -0.00123 0.00747 0.00624 -1.22285 D13 -1.11151 -0.00016 -0.00075 0.00415 0.00331 -1.10820 D14 -3.03632 0.00028 0.00106 -0.00731 -0.00616 -3.04248 D15 1.09296 0.00009 0.00006 -0.00102 -0.00096 1.09199 D16 -2.35892 0.00189 0.01142 -0.00462 0.00679 -2.35213 D17 -0.16562 -0.00054 0.00861 -0.02123 -0.01262 -0.17824 D18 1.92047 0.00009 0.00901 -0.01448 -0.00545 1.91502 D19 1.90929 -0.00034 -0.01334 0.04095 0.02762 1.93691 D20 -0.25029 0.00035 -0.01120 0.04348 0.03233 -0.21797 D21 -2.31374 -0.00009 -0.01265 0.04291 0.03029 -2.28345 D22 -0.01182 -0.00010 0.00078 -0.00130 -0.00053 -0.01235 D23 3.12845 -0.00003 0.00076 -0.00091 -0.00015 3.12830 D24 -3.12703 0.00001 0.00065 -0.00012 0.00052 -3.12651 D25 0.01324 0.00008 0.00063 0.00027 0.00090 0.01414 D26 1.21551 -0.00066 -0.00712 -0.00353 -0.01058 1.20493 D27 -0.89069 0.00022 -0.00421 0.00825 0.00396 -0.88673 D28 -3.02936 0.00009 -0.00534 0.00404 -0.00131 -3.03067 D29 -1.75840 -0.00051 -0.00254 -0.01109 -0.01354 -1.77194 D30 2.41859 0.00036 0.00037 0.00069 0.00099 2.41958 D31 0.27991 0.00024 -0.00076 -0.00351 -0.00427 0.27564 D32 0.14323 -0.00055 0.00090 -0.01227 -0.01134 0.13189 D33 -3.00937 -0.00063 0.00198 -0.01438 -0.01237 -3.02173 D34 -3.14062 -0.00056 -0.00281 -0.00560 -0.00843 3.13413 D35 -0.01003 -0.00064 -0.00173 -0.00772 -0.00946 -0.01948 D36 3.01168 0.00074 -0.00117 0.01819 0.01707 3.02875 D37 -0.12392 -0.00015 -0.00314 0.00847 0.00537 -0.11855 D38 0.00474 0.00119 0.00283 0.01269 0.01551 0.02025 D39 -3.13086 0.00030 0.00085 0.00298 0.00381 -3.12705 D40 3.13704 0.00045 0.00137 0.00407 0.00544 -3.14071 D41 -0.00963 0.00070 0.00133 0.00601 0.00734 -0.00229 D42 0.00286 -0.00116 -0.00256 -0.01153 -0.01407 -0.01120 D43 3.13811 -0.00022 -0.00047 -0.00124 -0.00170 3.13642 D44 -3.13699 -0.00005 -0.00034 -0.00140 -0.00174 -3.13873 D45 0.00588 -0.00011 -0.00033 -0.00178 -0.00211 0.00378 D46 -0.00160 0.00029 0.00001 0.00402 0.00403 0.00242 D47 -3.13119 -0.00051 0.00072 -0.01012 -0.00940 -3.14059 D48 3.13447 -0.00007 -0.00024 -0.00177 -0.00200 3.13247 D49 0.00602 0.00004 -0.00153 0.00078 -0.00075 0.00527 D50 -0.00422 -0.00025 0.00086 -0.00337 -0.00251 -0.00673 D51 3.12532 0.00056 0.00015 0.01082 0.01097 3.13629 D52 1.16156 -0.00006 0.00076 0.00662 0.00742 1.16898 D53 -3.04709 -0.00011 -0.00218 0.01021 0.00800 -3.03910 D54 -0.89274 0.00004 0.00036 0.00703 0.00739 -0.88535 D55 -3.05932 0.00016 0.00123 0.00879 0.01005 -3.04927 D56 -0.98479 0.00011 -0.00172 0.01237 0.01063 -0.97416 D57 1.16956 0.00026 0.00082 0.00920 0.01002 1.17958 D58 -0.91894 0.00001 0.00108 0.00574 0.00685 -0.91209 D59 1.15559 -0.00004 -0.00186 0.00932 0.00743 1.16301 D60 -2.97325 0.00011 0.00067 0.00615 0.00682 -2.96643 D61 0.51238 0.00045 -0.00238 -0.00977 -0.01217 0.50020 D62 2.60061 0.00105 -0.00046 -0.00635 -0.00684 2.59377 D63 -1.54041 0.00087 -0.00091 -0.01074 -0.01166 -1.55207 D64 2.65883 -0.00174 -0.00654 -0.02793 -0.03449 2.62434 D65 -1.53612 -0.00115 -0.00463 -0.02452 -0.02916 -1.56528 D66 0.60604 -0.00132 -0.00508 -0.02891 -0.03397 0.57207 D67 -1.54222 -0.00052 -0.00388 -0.01951 -0.02342 -1.56564 D68 0.54601 0.00008 -0.00197 -0.01610 -0.01808 0.52793 D69 2.68818 -0.00010 -0.00242 -0.02049 -0.02290 2.66527 D70 -1.41336 -0.00084 0.01009 -0.05821 -0.04812 -1.46148 D71 0.56155 -0.00027 0.00927 -0.04876 -0.03949 0.52206 D72 2.68115 -0.00074 0.00934 -0.05491 -0.04560 2.63555 D73 2.73613 0.00020 0.01297 -0.05371 -0.04072 2.69541 D74 -1.57214 0.00077 0.01214 -0.04425 -0.03210 -1.60423 D75 0.54746 0.00030 0.01221 -0.05041 -0.03820 0.50925 D76 0.60940 -0.00031 0.01075 -0.05465 -0.04389 0.56551 D77 2.58431 0.00027 0.00993 -0.04519 -0.03527 2.54905 D78 -1.57928 -0.00021 0.00999 -0.05134 -0.04138 -1.62065 D79 1.40327 0.00033 -0.00489 0.04132 0.03643 1.43970 D80 -0.69526 0.00004 -0.00597 0.03819 0.03222 -0.66304 D81 -2.83511 -0.00016 -0.00596 0.04062 0.03465 -2.80046 D82 -0.63755 0.00046 -0.00416 0.03516 0.03098 -0.60656 D83 -2.73608 0.00017 -0.00525 0.03203 0.02677 -2.70931 D84 1.40726 -0.00003 -0.00523 0.03446 0.02920 1.43646 D85 -2.75027 0.00054 -0.00408 0.03916 0.03511 -2.71516 D86 1.43439 0.00024 -0.00517 0.03604 0.03089 1.46528 D87 -0.70546 0.00004 -0.00515 0.03847 0.03332 -0.67214 D88 -0.00809 0.00014 -0.00029 0.00130 0.00101 -0.00708 D89 3.13877 -0.00012 -0.00025 -0.00072 -0.00097 3.13780 D90 3.13218 0.00021 -0.00031 0.00169 0.00139 3.13356 D91 -0.00415 -0.00005 -0.00026 -0.00033 -0.00059 -0.00474 D92 0.01256 -0.00002 0.00030 0.00131 0.00161 0.01417 D93 -3.13323 0.00019 0.00027 0.00292 0.00319 -3.13004 D94 -3.13960 -0.00012 0.00134 -0.00076 0.00058 -3.13902 D95 -0.00220 0.00009 0.00130 0.00085 0.00216 -0.00004 Item Value Threshold Converged? Maximum Force 0.002656 0.002500 NO RMS Force 0.000642 0.001667 YES Maximum Displacement 0.168991 0.010000 NO RMS Displacement 0.035941 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.603389 0.000000 3 O 1.606542 2.463318 0.000000 4 O 1.624702 2.499448 2.582888 0.000000 5 O 6.252300 4.798058 7.158990 6.854615 0.000000 6 O 4.444467 2.888000 5.046718 4.742158 3.050714 7 O 1.474948 2.654583 2.582693 2.603727 6.648815 8 N 8.072490 7.532101 8.452079 6.892925 8.907509 9 N 5.968077 4.671828 6.613771 5.631771 4.372037 10 N 7.400044 6.320667 7.761333 6.767383 6.553285 11 N 6.407908 6.026978 7.117555 5.109642 7.742130 12 N 5.003373 4.235614 5.987497 4.145586 5.383898 13 C 2.634904 1.445814 3.850274 3.110849 3.770936 14 C 5.617875 4.136995 6.349465 5.650096 2.946573 15 C 3.910222 2.393187 4.801984 4.484276 2.457521 16 C 5.174083 3.796074 6.248529 5.591465 1.425730 17 C 5.789297 4.425440 6.836685 5.814294 2.367118 18 C 6.954508 6.346487 7.487793 5.827451 7.678346 19 C 5.665490 4.659215 6.402622 4.970675 5.295532 20 C 6.631915 5.732182 7.158744 5.789518 6.514253 21 C 7.000395 5.722958 7.418841 6.627350 5.357525 22 C 5.457184 5.032859 6.386398 4.251474 6.701943 23 H 2.154874 3.319379 3.097552 0.971823 7.568616 24 H 2.167710 2.535631 0.971930 2.769372 7.098831 25 H 6.154035 4.767776 7.010396 6.965457 0.970151 26 H 8.452945 8.080294 8.836054 7.145264 9.721792 27 H 8.631114 7.975208 8.905085 7.562815 9.096334 28 H 2.806420 2.077407 4.195014 3.468169 3.924902 29 H 2.959885 2.079929 4.245385 2.823266 4.248165 30 H 6.484779 4.937383 7.083476 6.639159 2.915046 31 H 4.027330 2.541148 4.698221 4.944182 2.560544 32 H 5.176986 4.032510 6.439160 5.586061 2.087635 33 H 6.865895 5.495579 7.916271 6.883171 2.485041 34 H 5.543391 4.383708 6.720942 5.310839 3.304449 35 H 7.600963 6.217206 7.924348 7.409602 5.300653 36 H 5.314443 5.153456 6.383895 3.992339 7.101110 6 7 8 9 10 6 O 0.000000 7 O 5.445483 0.000000 8 N 6.527373 9.321284 0.000000 9 N 2.356753 7.085632 4.626360 0.000000 10 N 4.342866 8.687474 3.063270 2.264544 0.000000 11 N 5.538308 7.479212 2.324198 4.045836 3.717296 12 N 3.457354 5.979120 4.171120 2.463205 3.593175 13 C 2.437173 3.265043 7.372888 4.080155 6.036105 14 C 1.426966 6.571041 6.047983 1.451625 3.642704 15 C 1.433813 4.580269 7.545799 3.483613 5.619200 16 C 2.375649 5.617359 7.942257 3.665850 5.929943 17 C 2.376415 6.458576 6.739675 2.513444 4.715986 18 C 5.353715 8.158713 1.352509 3.528577 2.556765 19 C 3.131510 6.795350 3.647681 1.387692 2.301129 20 C 4.220645 7.866319 2.418654 2.208364 1.385146 21 C 3.344305 8.223902 4.274583 1.386122 1.307501 22 C 4.698677 6.418274 3.539142 3.566356 4.026528 23 H 5.640394 2.629827 7.399934 6.458066 7.555172 24 H 4.681359 3.412217 7.799109 6.096703 7.056983 25 H 3.493751 6.403663 9.666439 5.155937 7.340359 26 H 7.337805 9.656077 1.008690 5.521140 4.068869 27 H 6.713320 9.936962 1.008301 4.731839 2.785361 28 H 3.380199 2.897821 8.290818 5.026736 7.049685 29 H 2.657624 3.701314 6.497896 3.627611 5.459328 30 H 2.060174 7.432525 6.600296 2.044548 3.855215 31 H 2.050928 4.581111 8.445013 4.342581 6.393738 32 H 3.304843 5.356337 8.467611 4.488050 6.734487 33 H 3.289332 7.477909 7.183840 3.046530 5.049540 34 H 2.870011 6.191448 6.212524 2.612281 4.660315 35 H 3.602703 8.808833 5.188609 2.147556 2.125925 36 H 5.305173 6.087638 4.379541 4.488503 5.114242 11 12 13 14 15 11 N 0.000000 12 N 2.416384 0.000000 13 C 5.703092 3.551416 0.000000 14 C 5.205814 3.143664 3.366258 0.000000 15 C 6.195749 3.900930 1.524050 2.353319 0.000000 16 C 6.550306 4.144315 2.566231 2.382013 1.544539 17 C 5.508753 3.212810 3.230109 1.536868 2.388162 18 C 1.346036 2.819283 6.079108 4.889666 6.280523 19 C 2.681429 1.342390 4.109873 2.560130 4.023075 20 C 2.375529 2.443440 5.388185 3.632489 5.292192 21 C 4.432447 3.525492 5.332830 2.520441 4.652476 22 C 1.340540 1.337274 4.536576 4.444193 5.127916 23 H 5.502830 4.739288 3.814588 6.492842 5.271956 24 H 6.674406 5.670017 3.942878 5.960884 4.716397 25 H 8.432893 6.049315 3.869889 3.712262 2.649376 26 H 2.513936 4.726051 7.954838 6.913973 8.273687 27 H 3.241750 4.779927 7.851098 6.178669 7.857628 28 H 6.469808 4.316055 1.096700 4.203524 2.162358 29 H 4.693903 2.565838 1.094355 3.249333 2.172074 30 H 6.059969 4.157015 4.258687 1.096146 3.007184 31 H 7.183891 4.951065 2.139441 3.138304 1.097783 32 H 6.843771 4.442778 2.666641 3.350559 2.210075 33 H 6.113039 3.975868 4.278796 2.199625 3.342705 34 H 4.726189 2.423523 3.128557 2.168208 2.812822 35 H 5.512184 4.513522 5.857127 2.785616 4.938551 36 H 2.056532 2.058646 4.632425 5.171409 5.475172 16 17 18 19 20 16 C 0.000000 17 C 1.524362 0.000000 18 C 6.650263 5.484697 0.000000 19 C 4.295800 3.155414 2.384691 0.000000 20 C 5.624907 4.421901 1.411182 1.397563 0.000000 21 C 4.885434 3.736026 3.513039 2.207489 2.117168 22 C 5.426921 4.513130 2.304263 2.215986 2.661771 23 H 6.271130 6.518193 6.374288 5.697053 6.490591 24 H 6.216601 6.644297 6.903694 5.914114 6.543268 25 H 1.960935 3.218547 8.422531 6.041272 7.282301 26 H 8.684131 7.511075 2.044400 4.429009 3.323148 27 H 8.254851 7.018830 2.054982 4.006004 2.631888 28 H 2.786475 3.736625 6.975231 5.030647 6.351035 29 H 2.883949 3.047348 5.181063 3.344849 4.628080 30 H 2.886473 2.186488 5.563627 3.378855 4.205622 31 H 2.189131 3.301212 7.220181 4.999235 6.195426 32 H 1.099149 2.197160 7.137154 4.879452 6.259873 33 H 2.179233 1.092060 6.000771 3.792344 4.909506 34 H 2.166513 1.092270 4.909069 2.735153 4.062969 35 H 5.115298 4.081821 4.548241 3.235717 3.175298 36 H 5.742897 5.005515 3.266301 3.205454 3.749943 21 22 23 24 25 21 C 0.000000 22 C 4.354390 0.000000 23 H 7.478584 4.659906 0.000000 24 H 6.766901 6.069575 3.455626 0.000000 25 H 6.143765 7.348082 7.651317 7.039834 0.000000 26 H 5.262542 3.846760 7.539744 8.220911 10.465339 27 H 4.085764 4.354839 8.142399 8.182323 9.872505 28 H 6.326695 5.222464 3.954973 4.516070 3.849980 29 H 4.924283 3.480288 3.490415 4.247209 4.550152 30 H 2.571035 5.421301 7.509732 6.648068 3.692965 31 H 5.365932 6.149936 5.728178 4.667940 2.380169 32 H 5.784396 5.614178 6.126174 6.557193 2.353510 33 H 4.041171 5.206786 7.561586 7.715994 3.431896 34 H 3.933064 3.637824 5.924736 6.566708 4.067003 35 H 1.083471 5.418121 8.300212 7.252907 6.063189 36 H 5.390938 1.088510 4.186927 6.213837 7.676394 26 27 28 29 30 26 H 0.000000 27 H 1.750432 0.000000 28 H 8.822311 8.821785 0.000000 29 H 7.028869 7.053807 1.797923 0.000000 30 H 7.528293 6.577321 5.046305 4.287164 0.000000 31 H 9.189288 8.703069 2.524186 3.056098 3.519435 32 H 9.129302 8.880663 2.470611 2.943838 3.940081 33 H 7.976576 7.393888 4.680056 4.103405 2.409575 34 H 6.889620 6.627216 3.599175 2.606943 3.046361 35 H 6.192851 4.856122 6.830554 5.615466 2.386221 36 H 4.494884 5.273368 5.129518 3.547615 6.206393 31 32 33 34 35 31 H 0.000000 32 H 2.778524 0.000000 33 H 4.121877 2.716614 0.000000 34 H 3.862501 2.429999 1.784992 0.000000 35 H 5.490764 6.108148 4.232706 4.524518 0.000000 36 H 6.482461 5.729474 5.720149 4.025121 6.438646 36 36 H 0.000000 Framework group C1[X(C10H14N5O6P)] Deg. of freedom 102 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.346392 -1.565449 0.228089 2 8 0 -2.515121 -0.240878 0.582145 3 8 0 -3.646678 -2.117968 1.706443 4 8 0 -2.184722 -2.522180 -0.384157 5 8 0 -1.141915 4.252647 -0.389401 6 8 0 -0.356834 1.637994 0.972250 7 8 0 -4.547078 -1.453305 -0.621176 8 7 0 4.676319 -2.459309 0.275064 9 7 0 1.912565 1.245556 0.472145 10 7 0 3.738067 0.245666 1.364290 11 7 0 2.860457 -2.328589 -1.169738 12 7 0 1.321638 -0.465756 -1.198064 13 6 0 -1.996890 0.581246 -0.488335 14 6 0 0.820614 2.198769 0.393132 15 6 0 -1.496582 1.878326 0.136167 16 6 0 -1.040863 2.926405 -0.902800 17 6 0 0.446685 2.621389 -1.036390 18 6 0 3.592678 -1.788532 -0.177769 19 6 0 2.068044 0.044892 -0.206031 20 6 0 3.204743 -0.541597 0.357110 21 6 0 2.940588 1.281146 1.401249 22 6 0 1.791804 -1.648474 -1.608456 23 1 0 -2.578024 -3.152458 -1.010658 24 1 0 -2.854904 -2.102439 2.269914 25 1 0 -2.076573 4.440243 -0.209355 26 1 0 4.907514 -3.353323 -0.130822 27 1 0 5.232302 -2.080518 1.026111 28 1 0 -2.807247 0.791478 -1.196765 29 1 0 -1.183725 0.047306 -0.989618 30 1 0 1.131792 3.062034 0.992696 31 1 0 -2.293409 2.283339 0.773473 32 1 0 -1.581134 2.832742 -1.855408 33 1 0 1.009576 3.493908 -1.374708 34 1 0 0.609939 1.790014 -1.725750 35 1 0 3.037741 2.121836 2.077793 36 1 0 1.232573 -2.127310 -2.410224 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3266256 0.1858781 0.1351715 362 basis functions, 696 primitive gaussians, 362 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2093.2605868796 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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) 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) 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) = -1456.02635219 A.U. after 11 cycles Convg = 0.7288D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001235281 RMS 0.000209245 Step number 13 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.08D+00 RLast= 1.92D-01 DXMaxT set to 5.75D-01 Eigenvalues --- 0.00287 0.00336 0.00540 0.01232 0.01417 Eigenvalues --- 0.01763 0.02111 0.02191 0.02223 0.02250 Eigenvalues --- 0.02336 0.02352 0.02371 0.02405 0.02850 Eigenvalues --- 0.02893 0.03010 0.03081 0.03319 0.04124 Eigenvalues --- 0.04297 0.04843 0.05155 0.05259 0.05445 Eigenvalues --- 0.05506 0.05530 0.05737 0.05917 0.06002 Eigenvalues --- 0.06328 0.06603 0.07026 0.07733 0.07964 Eigenvalues --- 0.09275 0.11567 0.11778 0.13822 0.14177 Eigenvalues --- 0.14430 0.14561 0.15727 0.15973 0.15998 Eigenvalues --- 0.16000 0.16003 0.16013 0.16070 0.16310 Eigenvalues --- 0.16924 0.19391 0.21049 0.21393 0.21967 Eigenvalues --- 0.22097 0.22738 0.23691 0.24061 0.24861 Eigenvalues --- 0.24987 0.25018 0.25199 0.25890 0.27265 Eigenvalues --- 0.27795 0.27995 0.30113 0.33906 0.34069 Eigenvalues --- 0.34198 0.34265 0.34366 0.34443 0.34524 Eigenvalues --- 0.37952 0.39112 0.39769 0.40991 0.41835 Eigenvalues --- 0.43434 0.44035 0.44480 0.46376 0.49605 Eigenvalues --- 0.50307 0.50956 0.51109 0.51903 0.53080 Eigenvalues --- 0.53687 0.55969 0.56375 0.61090 0.61940 Eigenvalues --- 0.62704 0.64943 0.76995 0.78728 0.93193 Eigenvalues --- 0.99565 1.011911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.476 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.22236 -0.14866 0.04417 -0.11786 Cosine: 0.812 > 0.500 Length: 1.338 GDIIS step was calculated using 4 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.01876727 RMS(Int)= 0.00005660 Iteration 2 RMS(Cart)= 0.00016939 RMS(Int)= 0.00002856 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002856 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.02997 0.00100 0.00068 0.00195 0.00263 3.03260 R2 3.03592 0.00124 0.00050 0.00229 0.00279 3.03872 R3 3.07024 0.00057 0.00030 0.00168 0.00197 3.07221 R4 2.78725 -0.00009 0.00025 -0.00001 0.00024 2.78749 R5 2.73219 0.00030 0.00077 0.00109 0.00185 2.73405 R6 1.83668 0.00009 0.00073 0.00038 0.00111 1.83779 R7 1.83648 -0.00018 0.00080 -0.00008 0.00072 1.83720 R8 2.69424 -0.00042 -0.00030 -0.00153 -0.00183 2.69241 R9 1.83332 0.00009 0.00003 0.00012 0.00015 1.83347 R10 2.69657 -0.00083 -0.00085 -0.00200 -0.00288 2.69370 R11 2.70951 -0.00012 -0.00027 0.00021 -0.00008 2.70943 R12 2.55587 -0.00054 0.00017 -0.00091 -0.00074 2.55513 R13 1.90615 -0.00044 0.00037 -0.00067 -0.00029 1.90585 R14 1.90541 -0.00044 0.00036 -0.00067 -0.00031 1.90510 R15 2.74317 0.00040 0.00059 0.00222 0.00281 2.74599 R16 2.62236 -0.00054 0.00026 -0.00093 -0.00067 2.62169 R17 2.61939 -0.00031 0.00029 -0.00052 -0.00022 2.61917 R18 2.61755 -0.00020 0.00049 -0.00045 0.00004 2.61759 R19 2.47082 0.00044 -0.00018 0.00079 0.00061 2.47143 R20 2.54364 0.00013 0.00010 0.00012 0.00022 2.54386 R21 2.53325 -0.00001 -0.00010 -0.00025 -0.00034 2.53291 R22 2.53675 0.00018 -0.00005 0.00011 0.00006 2.53681 R23 2.52708 0.00028 0.00004 0.00050 0.00054 2.52762 R24 2.88004 -0.00035 -0.00001 -0.00144 -0.00145 2.87859 R25 2.07246 0.00000 -0.00005 0.00005 -0.00000 2.07246 R26 2.06803 0.00011 0.00008 -0.00001 0.00008 2.06811 R27 2.90426 0.00012 0.00010 0.00085 0.00096 2.90522 R28 2.07142 -0.00001 0.00006 -0.00024 -0.00018 2.07123 R29 2.91876 -0.00000 -0.00032 0.00041 0.00010 2.91885 R30 2.07451 -0.00003 -0.00002 -0.00005 -0.00007 2.07444 R31 2.88063 -0.00003 0.00007 0.00063 0.00072 2.88135 R32 2.07709 0.00007 0.00007 0.00028 0.00035 2.07744 R33 2.06369 0.00008 -0.00000 0.00037 0.00037 2.06406 R34 2.06409 -0.00013 -0.00009 -0.00051 -0.00060 2.06349 R35 2.66675 -0.00003 -0.00010 -0.00006 -0.00016 2.66658 R36 2.64101 0.00005 -0.00028 0.00034 0.00005 2.64107 R37 2.04746 -0.00034 0.00036 -0.00077 -0.00041 2.04706 R38 2.05699 -0.00037 0.00041 -0.00088 -0.00047 2.05651 A1 1.74957 0.00007 -0.00049 -0.00015 -0.00064 1.74893 A2 1.77112 0.00002 0.00000 0.00030 0.00030 1.77142 A3 2.07873 -0.00015 0.00010 -0.00064 -0.00054 2.07819 A4 1.85239 0.00004 0.00024 -0.00002 0.00022 1.85261 A5 1.98651 0.00007 0.00038 0.00067 0.00105 1.98756 A6 1.99308 -0.00002 -0.00026 -0.00015 -0.00041 1.99267 A7 2.08527 -0.00031 0.00011 -0.00213 -0.00203 2.08325 A8 1.95597 0.00010 -0.00050 0.00015 -0.00035 1.95562 A9 1.91291 0.00014 -0.00044 0.00038 -0.00006 1.91285 A10 1.89124 -0.00003 -0.00013 -0.00008 -0.00021 1.89103 A11 1.93199 0.00006 0.00032 0.00122 0.00127 1.93325 A12 2.08115 0.00003 -0.00010 0.00019 0.00008 2.08122 A13 2.10002 -0.00001 -0.00002 -0.00017 -0.00019 2.09983 A14 2.10169 -0.00001 0.00010 -0.00013 -0.00004 2.10165 A15 2.24699 -0.00013 0.00014 0.00266 0.00280 2.24979 A16 2.18648 0.00006 0.00001 -0.00162 -0.00163 2.18485 A17 1.84076 0.00008 0.00007 -0.00040 -0.00035 1.84041 A18 1.80887 -0.00014 0.00000 -0.00071 -0.00073 1.80814 A19 2.06154 0.00008 0.00004 0.00000 0.00004 2.06158 A20 1.94737 0.00021 -0.00039 0.00124 0.00084 1.94822 A21 1.87362 0.00015 -0.00019 0.00048 0.00030 1.87392 A22 1.89909 0.00000 0.00024 0.00028 0.00052 1.89960 A23 1.90504 0.00007 -0.00018 0.00036 0.00018 1.90522 A24 1.92209 -0.00002 -0.00040 -0.00034 -0.00075 1.92134 A25 1.93801 -0.00026 0.00050 -0.00111 -0.00061 1.93739 A26 1.92483 0.00006 0.00004 0.00036 0.00040 1.92523 A27 1.91830 -0.00018 -0.00016 0.00196 0.00186 1.92015 A28 1.85959 -0.00002 0.00114 -0.00005 0.00095 1.86054 A29 1.89838 0.00015 0.00008 -0.00054 -0.00042 1.89796 A30 1.99788 -0.00002 -0.00251 0.00125 -0.00124 1.99664 A31 1.84817 0.00003 0.00028 -0.00288 -0.00261 1.84556 A32 1.94043 0.00005 0.00126 0.00025 0.00152 1.94195 A33 1.93610 -0.00017 0.00070 0.00070 0.00144 1.93754 A34 1.84569 0.00017 -0.00058 -0.00056 -0.00125 1.84445 A35 1.87581 0.00002 -0.00109 0.00046 -0.00059 1.87521 A36 1.98093 -0.00018 0.00023 -0.00200 -0.00172 1.97921 A37 1.88978 0.00021 0.00009 0.00083 0.00091 1.89069 A38 1.93299 -0.00004 0.00057 0.00067 0.00124 1.93423 A39 1.94774 0.00001 0.00065 0.00019 0.00085 1.94860 A40 1.86174 0.00041 0.00047 0.00211 0.00259 1.86433 A41 1.93533 -0.00009 0.00034 0.00077 0.00109 1.93642 A42 1.78350 -0.00039 -0.00057 -0.00077 -0.00140 1.78209 A43 1.96074 0.00013 -0.00005 -0.00097 -0.00100 1.95974 A44 1.96780 -0.00008 -0.00088 -0.00131 -0.00217 1.96564 A45 1.78333 0.00011 0.00103 0.00122 0.00213 1.78546 A46 1.96325 -0.00002 -0.00099 0.00008 -0.00088 1.96237 A47 1.91917 0.00003 0.00077 0.00085 0.00165 1.92082 A48 1.95010 -0.00003 -0.00118 -0.00078 -0.00193 1.94817 A49 1.93207 -0.00013 0.00026 -0.00125 -0.00097 1.93109 A50 1.91300 0.00004 0.00020 -0.00007 0.00011 1.91312 A51 2.07556 -0.00005 0.00008 -0.00030 -0.00022 2.07534 A52 2.13126 0.00007 -0.00002 0.00040 0.00039 2.13164 A53 2.07637 -0.00002 -0.00007 -0.00010 -0.00017 2.07620 A54 2.24977 0.00011 -0.00040 0.00124 0.00085 2.25061 A55 1.83102 0.00014 -0.00006 0.00041 0.00034 1.83136 A56 2.20233 -0.00026 0.00047 -0.00164 -0.00117 2.20116 A57 2.30766 -0.00013 0.00007 -0.00101 -0.00094 2.30672 A58 1.94727 -0.00005 0.00009 0.00003 0.00012 1.94739 A59 2.02825 0.00018 -0.00016 0.00098 0.00082 2.02908 A60 1.99662 -0.00003 -0.00004 0.00055 0.00048 1.99710 A61 2.10014 0.00016 -0.00026 0.00077 0.00050 2.10064 A62 2.18640 -0.00013 0.00034 -0.00136 -0.00103 2.18537 A63 2.25048 -0.00020 0.00011 -0.00049 -0.00039 2.25009 A64 2.01245 0.00008 0.00012 0.00017 0.00028 2.01273 A65 2.02025 0.00011 -0.00023 0.00031 0.00006 2.02031 D1 3.11516 -0.00007 0.00095 -0.00139 -0.00044 3.11472 D2 1.21352 -0.00013 0.00083 -0.00140 -0.00057 1.21295 D3 -0.99040 -0.00001 0.00110 -0.00103 0.00008 -0.99032 D4 -0.80761 0.00006 0.00301 0.00336 0.00637 -0.80123 D5 1.02909 0.00011 0.00291 0.00362 0.00653 1.03562 D6 -3.04719 0.00016 0.00302 0.00387 0.00689 -3.04031 D7 -2.66703 0.00017 0.00503 0.00348 0.00851 -2.65852 D8 1.79512 0.00008 0.00549 0.00355 0.00904 1.80416 D9 -0.40780 -0.00003 0.00499 0.00280 0.00780 -0.40001 D10 2.95823 -0.00004 -0.00462 -0.00774 -0.01236 2.94587 D11 0.87847 -0.00011 -0.00416 -0.00776 -0.01192 0.86655 D12 -1.22285 -0.00023 -0.00424 -0.00858 -0.01282 -1.23567 D13 -1.10820 -0.00007 0.00438 0.00557 0.00992 -1.09828 D14 -3.04248 0.00017 0.00448 0.00525 0.00976 -3.03272 D15 1.09199 0.00004 0.00506 0.00503 0.01008 1.10208 D16 -2.35213 0.00021 0.01523 0.00437 0.01959 -2.33254 D17 -0.17824 0.00006 0.01272 0.00707 0.01981 -0.15842 D18 1.91502 0.00019 0.01490 0.00705 0.02193 1.93694 D19 1.93691 -0.00036 -0.01141 -0.00838 -0.01980 1.91711 D20 -0.21797 -0.00015 -0.01174 -0.00598 -0.01774 -0.23571 D21 -2.28345 -0.00020 -0.01154 -0.00669 -0.01825 -2.30170 D22 -0.01235 -0.00009 -0.00120 -0.00376 -0.00496 -0.01730 D23 3.12830 -0.00004 -0.00155 -0.00214 -0.00369 3.12461 D24 -3.12651 0.00001 -0.00001 0.00072 0.00071 -3.12580 D25 0.01414 0.00006 -0.00037 0.00234 0.00198 0.01611 D26 1.20493 -0.00016 -0.00061 0.00438 0.00374 1.20867 D27 -0.88673 0.00001 -0.00020 0.00216 0.00200 -0.88473 D28 -3.03067 -0.00007 -0.00039 0.00315 0.00274 -3.02793 D29 -1.77194 -0.00019 -0.00248 -0.00142 -0.00393 -1.77588 D30 2.41958 -0.00002 -0.00208 -0.00364 -0.00568 2.41390 D31 0.27564 -0.00009 -0.00227 -0.00266 -0.00494 0.27071 D32 0.13189 -0.00022 -0.00187 -0.00847 -0.01036 0.12153 D33 -3.02173 -0.00015 -0.00156 -0.00743 -0.00901 -3.03074 D34 3.13413 -0.00020 -0.00030 -0.00372 -0.00402 3.13012 D35 -0.01948 -0.00013 0.00001 -0.00268 -0.00267 -0.02216 D36 3.02875 0.00032 0.00122 0.01272 0.01391 3.04266 D37 -0.11855 0.00007 0.00166 0.00635 0.00799 -0.11056 D38 0.02025 0.00031 -0.00032 0.00774 0.00743 0.02768 D39 -3.12705 0.00007 0.00012 0.00138 0.00150 -3.12555 D40 -3.14071 0.00018 -0.00016 0.00402 0.00385 -3.13685 D41 -0.00229 0.00026 -0.00047 0.00705 0.00659 0.00430 D42 -0.01120 -0.00035 0.00048 -0.00907 -0.00859 -0.01980 D43 3.13642 -0.00009 0.00003 -0.00235 -0.00234 3.13408 D44 -3.13873 0.00002 -0.00031 -0.00039 -0.00070 -3.13943 D45 0.00378 -0.00003 0.00004 -0.00196 -0.00193 0.00185 D46 0.00242 0.00001 0.00061 0.00352 0.00413 0.00655 D47 -3.14059 0.00002 -0.00087 -0.00450 -0.00537 3.13722 D48 3.13247 0.00002 0.00057 0.00146 0.00202 3.13449 D49 0.00527 -0.00006 0.00020 0.00019 0.00040 0.00567 D50 -0.00673 0.00003 -0.00071 -0.00253 -0.00324 -0.00997 D51 3.13629 0.00002 0.00078 0.00552 0.00630 -3.14060 D52 1.16898 -0.00001 -0.00076 -0.01036 -0.01109 1.15789 D53 -3.03910 -0.00005 -0.00088 -0.01193 -0.01284 -3.05194 D54 -0.88535 -0.00006 0.00009 -0.01183 -0.01175 -0.89710 D55 -3.04927 0.00007 -0.00082 -0.00992 -0.01071 -3.05998 D56 -0.97416 0.00003 -0.00094 -0.01150 -0.01246 -0.98663 D57 1.17958 0.00002 0.00003 -0.01139 -0.01137 1.16821 D58 -0.91209 -0.00004 -0.00071 -0.01045 -0.01114 -0.92323 D59 1.16301 -0.00008 -0.00084 -0.01203 -0.01289 1.15012 D60 -2.96643 -0.00009 0.00013 -0.01192 -0.01179 -2.97822 D61 0.50020 0.00010 -0.00834 -0.00505 -0.01341 0.48680 D62 2.59377 0.00011 -0.00963 -0.00520 -0.01485 2.57893 D63 -1.55207 0.00017 -0.00950 -0.00462 -0.01412 -1.56619 D64 2.62434 -0.00016 -0.00933 -0.00182 -0.01116 2.61318 D65 -1.56528 -0.00014 -0.01062 -0.00197 -0.01259 -1.57787 D66 0.57207 -0.00009 -0.01049 -0.00138 -0.01187 0.56020 D67 -1.56564 -0.00010 -0.00980 -0.00451 -0.01431 -1.57995 D68 0.52793 -0.00008 -0.01108 -0.00466 -0.01575 0.51218 D69 2.66527 -0.00002 -0.01096 -0.00408 -0.01502 2.65025 D70 -1.46148 -0.00018 0.00528 0.00005 0.00533 -1.45615 D71 0.52206 0.00009 0.00579 0.00216 0.00792 0.52998 D72 2.63555 -0.00017 0.00436 -0.00036 0.00399 2.63953 D73 2.69541 0.00003 0.00466 0.00077 0.00543 2.70084 D74 -1.60423 0.00030 0.00517 0.00287 0.00802 -1.59621 D75 0.50925 0.00004 0.00374 0.00035 0.00409 0.51334 D76 0.56551 -0.00009 0.00394 0.00062 0.00455 0.57006 D77 2.54905 0.00018 0.00445 0.00272 0.00714 2.55619 D78 -1.62065 -0.00008 0.00302 0.00020 0.00321 -1.61745 D79 1.43970 -0.00002 0.00221 0.00234 0.00456 1.44426 D80 -0.66304 -0.00004 0.00337 0.00190 0.00528 -0.65777 D81 -2.80046 0.00003 0.00376 0.00343 0.00717 -2.79329 D82 -0.60656 -0.00001 0.00155 0.00163 0.00321 -0.60336 D83 -2.70931 -0.00004 0.00271 0.00119 0.00392 -2.70538 D84 1.43646 0.00003 0.00310 0.00272 0.00582 1.44228 D85 -2.71516 0.00011 0.00241 0.00393 0.00635 -2.70881 D86 1.46528 0.00008 0.00357 0.00349 0.00706 1.47235 D87 -0.67214 0.00015 0.00396 0.00501 0.00896 -0.66318 D88 -0.00708 0.00003 -0.00040 0.00156 0.00116 -0.00592 D89 3.13780 -0.00005 -0.00008 -0.00158 -0.00167 3.13613 D90 3.13356 0.00008 -0.00076 0.00319 0.00243 3.13599 D91 -0.00474 -0.00000 -0.00044 0.00004 -0.00040 -0.00514 D92 0.01417 -0.00008 0.00029 -0.00263 -0.00235 0.01182 D93 -3.13004 -0.00002 0.00004 -0.00013 -0.00009 -3.13014 D94 -3.13902 -0.00001 0.00058 -0.00160 -0.00104 -3.14005 D95 -0.00004 0.00005 0.00032 0.00090 0.00122 0.00117 Item Value Threshold Converged? Maximum Force 0.001235 0.002500 YES RMS Force 0.000209 0.001667 YES Maximum Displacement 0.069904 0.010000 NO RMS Displacement 0.018797 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.604782 0.000000 3 O 1.608020 2.464862 0.000000 4 O 1.625746 2.501641 2.585114 0.000000 5 O 6.253737 4.802025 7.166510 6.855569 0.000000 6 O 4.444879 2.883075 5.044284 4.756384 3.046469 7 O 1.475076 2.655488 2.584938 2.604381 6.643977 8 N 8.026194 7.490363 8.392015 6.848512 8.913173 9 N 5.936828 4.637937 6.576253 5.605855 4.380924 10 N 7.369113 6.289471 7.721386 6.740943 6.564152 11 N 6.350885 5.977205 7.048060 5.049814 7.744303 12 N 4.949133 4.183323 5.926808 4.091068 5.385074 13 C 2.635404 1.446795 3.852203 3.111370 3.770049 14 C 5.605161 4.120877 6.333959 5.643126 2.954155 15 C 3.909751 2.393598 4.804282 4.489220 2.457490 16 C 5.172958 3.796433 6.250801 5.589469 1.424762 17 C 5.780418 4.415037 6.827152 5.805497 2.368941 18 C 6.905467 6.301660 7.426037 5.779357 7.683341 19 C 5.622177 4.615188 6.351278 4.930793 5.300232 20 C 6.589623 5.690987 7.105964 5.750391 6.521085 21 C 6.971199 5.692198 7.381940 6.603565 5.369795 22 C 5.395187 4.978308 6.315055 4.184412 6.702577 23 H 2.156046 3.320130 3.103908 0.972204 7.562214 24 H 2.169249 2.534140 0.972519 2.774361 7.105447 25 H 6.155012 4.772180 7.018686 6.965648 0.970231 26 H 8.401872 8.035641 8.769590 7.095338 9.726324 27 H 8.589458 7.936854 8.850213 7.524386 9.103679 28 H 2.801839 2.078630 4.194759 3.459352 3.927056 29 H 2.965916 2.080938 4.249380 2.829317 4.240147 30 H 6.480335 4.930966 7.076924 6.637567 2.935544 31 H 4.028000 2.547308 4.706413 4.951108 2.563626 32 H 5.175167 4.034041 6.442017 5.577988 2.087699 33 H 6.857896 5.486055 7.907358 6.874154 2.484404 34 H 5.534065 4.372950 6.710028 5.299823 3.303854 35 H 7.578658 6.193264 7.895589 7.392629 5.316618 36 H 5.250780 5.100650 6.312603 3.920007 7.098736 6 7 8 9 10 6 O 0.000000 7 O 5.440665 0.000000 8 N 6.538982 9.281003 0.000000 9 N 2.358270 7.057727 4.626213 0.000000 10 N 4.351976 8.660155 3.062412 2.265060 0.000000 11 N 5.548687 7.430221 2.323813 4.046240 3.717008 12 N 3.462756 5.932793 4.170407 2.463412 3.592982 13 C 2.437697 3.264270 7.347494 4.057438 6.017102 14 C 1.425443 6.558310 6.050565 1.453114 3.644606 15 C 1.433771 4.573434 7.541769 3.478333 5.619362 16 C 2.374539 5.613067 7.939433 3.665964 5.930659 17 C 2.376475 6.450763 6.738420 2.514108 4.713473 18 C 5.364354 8.116561 1.352118 3.528738 2.556174 19 C 3.137506 6.758058 3.647859 1.387339 2.301263 20 C 4.229469 7.829769 2.418497 2.208394 1.385168 21 C 3.346731 8.197583 4.273928 1.386003 1.307822 22 C 4.706481 6.365143 3.538613 3.567031 4.026554 23 H 5.652155 2.629014 7.358974 6.432877 7.530859 24 H 4.678143 3.414231 7.735615 6.054875 7.012646 25 H 3.483267 6.397240 9.666883 5.159376 7.347186 26 H 7.349155 9.611431 1.008535 5.520885 4.067836 27 H 6.724470 9.900439 1.008137 4.731485 2.784309 28 H 3.380494 2.891675 8.264244 5.009245 7.033019 29 H 2.662464 3.709578 6.470860 3.598907 5.434380 30 H 2.058484 7.427947 6.597766 2.043798 3.851987 31 H 2.050431 4.569134 8.444916 4.343196 6.401861 32 H 3.304490 5.353218 8.455485 4.483126 6.728333 33 H 3.285563 7.471610 7.187099 3.052021 5.049147 34 H 2.878092 6.185182 6.208205 2.610391 4.653651 35 H 3.602107 8.788062 5.187285 2.147571 2.125470 36 H 5.313411 6.031952 4.378965 4.488843 5.114024 11 12 13 14 15 11 N 0.000000 12 N 2.416254 0.000000 13 C 5.672017 3.514718 0.000000 14 C 5.209823 3.147792 3.355937 0.000000 15 C 6.187182 3.888047 1.523282 2.353062 0.000000 16 C 6.546282 4.140214 2.564184 2.384752 1.544591 17 C 5.511655 3.219398 3.221895 1.537376 2.387146 18 C 1.346154 2.818967 6.051458 4.892855 6.274774 19 C 2.682228 1.342423 4.080353 2.562877 4.014656 20 C 2.375437 2.442769 5.362242 3.634996 5.287356 21 C 4.432150 3.525061 5.313626 2.520606 4.650868 22 C 1.340358 1.337560 4.500975 4.448703 5.116013 23 H 5.445803 4.687615 3.810657 6.484075 5.271484 24 H 6.602214 5.606480 3.942574 5.942089 4.718499 25 H 8.428523 6.043480 3.868485 3.715323 2.644897 26 H 2.513420 4.725274 7.927817 6.916659 8.268273 27 H 3.241222 4.779036 7.827871 6.180548 7.855237 28 H 6.437003 4.282101 1.096698 4.198499 2.161138 29 H 4.663351 2.524359 1.094396 3.233793 2.170987 30 H 6.060449 4.159540 4.256931 1.096050 3.016094 31 H 7.174911 4.937073 2.139418 3.143509 1.097747 32 H 6.830272 4.430834 2.664248 3.351047 2.209548 33 H 6.123084 3.990702 4.271511 2.199607 3.340565 34 H 4.728571 2.433177 3.120841 2.169614 2.814006 35 H 5.511586 4.513260 5.842788 2.784705 4.939827 36 H 2.056352 2.058735 4.597672 5.175870 5.462554 16 17 18 19 20 16 C 0.000000 17 C 1.524742 0.000000 18 C 6.647438 5.485242 0.000000 19 C 4.293085 3.157378 2.385251 0.000000 20 C 5.623046 4.421480 1.411095 1.397592 0.000000 21 C 4.887016 3.734377 3.512528 2.206821 2.116827 22 C 5.422506 4.519063 2.304238 2.216885 2.661607 23 H 6.262735 6.505523 6.329701 5.659733 6.454512 24 H 6.216843 6.631089 6.838036 5.858514 6.485943 25 H 1.959999 3.219513 8.421769 6.039935 7.283761 26 H 8.680652 7.510634 2.043966 4.429132 3.322809 27 H 8.252788 7.016274 2.054384 4.005897 2.631640 28 H 2.788681 3.734816 6.947257 5.004710 6.326868 29 H 2.875107 3.030939 5.151622 3.310416 4.597982 30 H 2.897717 2.187957 5.562370 3.378652 4.203814 31 H 2.190050 3.302803 7.217094 4.993711 6.195160 32 H 1.099334 2.196112 7.125384 4.869667 6.250199 33 H 2.178346 1.092255 6.006981 3.800785 4.914077 34 H 2.165908 1.091952 4.907322 2.735865 4.059532 35 H 5.119366 4.079914 4.547246 3.235008 3.174600 36 H 5.737242 5.011679 3.266183 3.205951 3.749536 21 22 23 24 25 21 C 0.000000 22 C 4.354333 0.000000 23 H 7.456030 4.595390 0.000000 24 H 6.725357 5.996141 3.465720 0.000000 25 H 6.151530 7.341479 7.643775 7.047467 0.000000 26 H 5.261694 3.846063 7.493123 8.151616 10.464173 27 H 4.084993 4.354195 8.107458 8.123845 9.875216 28 H 6.311766 5.185964 3.939303 4.514163 3.851896 29 H 4.898645 3.444775 3.493641 4.247443 4.542896 30 H 2.567287 5.423562 7.505929 6.637460 3.710219 31 H 5.372663 6.135568 5.728027 4.679107 2.376265 32 H 5.780908 5.600787 6.110197 6.557363 2.357119 33 H 4.042396 5.221260 7.548517 7.702727 3.432522 34 H 3.927800 3.645667 5.910167 6.551855 4.066222 35 H 1.083255 5.418019 8.283728 7.219726 6.075595 36 H 5.390611 1.088261 4.113648 6.142619 7.666738 26 27 28 29 30 26 H 0.000000 27 H 1.750136 0.000000 28 H 8.793115 8.797998 0.000000 29 H 7.001843 7.027728 1.798204 0.000000 30 H 7.526031 6.573678 5.050849 4.276498 0.000000 31 H 9.186478 8.706445 2.519168 3.056415 3.537978 32 H 9.116146 8.869747 2.473694 2.932597 3.949666 33 H 7.981470 7.394739 4.680143 4.087478 2.407399 34 H 6.886683 6.620953 3.596583 2.590679 3.045669 35 H 6.191327 4.854560 6.821085 5.593703 2.381586 36 H 4.494245 5.272644 5.091013 3.516395 6.209174 31 32 33 34 35 31 H 0.000000 32 H 2.777654 0.000000 33 H 4.122390 2.716816 0.000000 34 H 3.864141 2.424987 1.784963 0.000000 35 H 5.502468 6.108549 4.231817 4.518926 0.000000 36 H 6.464993 5.714409 5.734708 4.034432 6.438347 36 36 H 0.000000 Framework group C1[X(C10H14N5O6P)] Deg. of freedom 102 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.314109 -1.580721 0.231105 2 8 0 -2.487881 -0.251715 0.586656 3 8 0 -3.595572 -2.145478 1.710144 4 8 0 -2.151575 -2.525799 -0.400080 5 8 0 -1.164894 4.258395 -0.397244 6 8 0 -0.367294 1.661300 0.981127 7 8 0 -4.523563 -1.470319 -0.606081 8 7 0 4.664604 -2.451969 0.260498 9 7 0 1.898670 1.250213 0.473338 10 7 0 3.734493 0.254618 1.350289 11 7 0 2.835634 -2.327691 -1.167623 12 7 0 1.294790 -0.466587 -1.186880 13 6 0 -1.986409 0.580004 -0.485718 14 6 0 0.810932 2.210656 0.396424 15 6 0 -1.504895 1.883973 0.137337 16 6 0 -1.053469 2.931515 -0.904119 17 6 0 0.436019 2.632373 -1.033653 18 6 0 3.575904 -1.784189 -0.183379 19 6 0 2.049295 0.048430 -0.203225 20 6 0 3.191113 -0.536325 0.351371 21 6 0 2.932439 1.286623 1.395835 22 6 0 1.761332 -1.651060 -1.597281 23 1 0 -2.546141 -3.149370 -1.033055 24 1 0 -2.798877 -2.122600 2.267411 25 1 0 -2.100411 4.437129 -0.212285 26 1 0 4.891245 -3.348167 -0.142745 27 1 0 5.226268 -2.070984 1.005966 28 1 0 -2.802325 0.778413 -1.191170 29 1 0 -1.166205 0.059908 -0.990167 30 1 0 1.131867 3.071873 0.993609 31 1 0 -2.309648 2.282837 0.768469 32 1 0 -1.589931 2.828871 -1.858167 33 1 0 0.994756 3.508611 -1.369870 34 1 0 0.603559 1.803539 -1.724538 35 1 0 3.034102 2.127381 2.071285 36 1 0 1.198704 -2.129787 -2.396393 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3251480 0.1881299 0.1360073 362 basis functions, 696 primitive gaussians, 362 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2095.6641587266 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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) 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) 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) = -1456.02639742 A.U. after 11 cycles Convg = 0.5416D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000552824 RMS 0.000114191 Step number 14 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.27D+00 RLast= 8.97D-02 DXMaxT set to 5.75D-01 Eigenvalues --- 0.00253 0.00297 0.00500 0.01200 0.01401 Eigenvalues --- 0.01661 0.02096 0.02154 0.02198 0.02228 Eigenvalues --- 0.02339 0.02347 0.02370 0.02405 0.02861 Eigenvalues --- 0.02885 0.03026 0.03289 0.04109 0.04273 Eigenvalues --- 0.04658 0.04858 0.05039 0.05222 0.05357 Eigenvalues --- 0.05482 0.05526 0.05739 0.05784 0.05989 Eigenvalues --- 0.06420 0.06611 0.06999 0.07714 0.07959 Eigenvalues --- 0.09074 0.11564 0.11775 0.13872 0.14190 Eigenvalues --- 0.14453 0.14605 0.15745 0.15917 0.15998 Eigenvalues --- 0.16000 0.16003 0.16014 0.16071 0.16325 Eigenvalues --- 0.16926 0.18830 0.20971 0.21426 0.21975 Eigenvalues --- 0.22118 0.22634 0.23792 0.24026 0.24765 Eigenvalues --- 0.25000 0.25014 0.25298 0.25704 0.27198 Eigenvalues --- 0.27831 0.28246 0.29762 0.33913 0.34073 Eigenvalues --- 0.34202 0.34261 0.34318 0.34472 0.34544 Eigenvalues --- 0.37534 0.39096 0.39825 0.41096 0.41334 Eigenvalues --- 0.43447 0.44038 0.44550 0.47721 0.49590 Eigenvalues --- 0.50153 0.50956 0.51151 0.51841 0.53080 Eigenvalues --- 0.53676 0.55975 0.56477 0.61090 0.61666 Eigenvalues --- 0.62911 0.64985 0.77038 0.80057 0.93151 Eigenvalues --- 0.99400 1.014981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.420 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.01776 0.01831 -0.06230 0.02623 Cosine: 0.935 > 0.500 Length: 0.952 GDIIS step was calculated using 4 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.01025163 RMS(Int)= 0.00003816 Iteration 2 RMS(Cart)= 0.00006997 RMS(Int)= 0.00000588 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000588 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03260 0.00008 -0.00013 0.00106 0.00094 3.03354 R2 3.03872 0.00014 -0.00012 0.00092 0.00080 3.03952 R3 3.07221 -0.00010 -0.00014 0.00011 -0.00003 3.07218 R4 2.78749 -0.00024 -0.00003 0.00015 0.00012 2.78761 R5 2.73405 -0.00021 -0.00013 0.00040 0.00028 2.73432 R6 1.83779 -0.00046 -0.00013 0.00039 0.00026 1.83806 R7 1.83720 -0.00055 -0.00016 0.00024 0.00008 1.83728 R8 2.69241 -0.00016 -0.00000 -0.00117 -0.00117 2.69124 R9 1.83347 -0.00001 0.00001 0.00002 0.00003 1.83351 R10 2.69370 -0.00023 -0.00007 -0.00230 -0.00238 2.69131 R11 2.70943 -0.00006 -0.00015 -0.00016 -0.00029 2.70914 R12 2.55513 -0.00019 -0.00008 -0.00024 -0.00032 2.55481 R13 1.90585 -0.00029 -0.00013 -0.00006 -0.00018 1.90567 R14 1.90510 -0.00027 -0.00012 -0.00005 -0.00017 1.90493 R15 2.74599 0.00006 -0.00024 0.00209 0.00185 2.74784 R16 2.62169 -0.00043 -0.00022 -0.00052 -0.00074 2.62095 R17 2.61917 -0.00025 -0.00008 -0.00026 -0.00033 2.61884 R18 2.61759 -0.00018 -0.00004 0.00006 0.00001 2.61760 R19 2.47143 0.00021 0.00011 0.00030 0.00041 2.47183 R20 2.54386 0.00012 0.00003 0.00021 0.00024 2.54410 R21 2.53291 0.00008 0.00007 -0.00016 -0.00008 2.53283 R22 2.53681 0.00009 0.00002 0.00010 0.00012 2.53693 R23 2.52762 -0.00001 0.00002 0.00011 0.00013 2.52775 R24 2.87859 0.00010 -0.00002 -0.00023 -0.00025 2.87833 R25 2.07246 0.00001 -0.00002 0.00009 0.00007 2.07253 R26 2.06811 0.00002 0.00009 -0.00000 0.00009 2.06820 R27 2.90522 0.00003 -0.00007 0.00081 0.00072 2.90594 R28 2.07123 0.00000 -0.00001 -0.00001 -0.00002 2.07122 R29 2.91885 -0.00001 -0.00014 0.00030 0.00018 2.91903 R30 2.07444 -0.00005 -0.00001 -0.00007 -0.00009 2.07435 R31 2.88135 -0.00002 -0.00011 0.00078 0.00067 2.88201 R32 2.07744 0.00003 -0.00000 0.00029 0.00029 2.07773 R33 2.06406 -0.00003 0.00002 0.00002 0.00004 2.06410 R34 2.06349 0.00005 0.00003 -0.00024 -0.00021 2.06328 R35 2.66658 -0.00003 -0.00002 -0.00007 -0.00009 2.66649 R36 2.64107 0.00003 -0.00003 0.00004 0.00002 2.64108 R37 2.04706 -0.00018 -0.00012 -0.00008 -0.00020 2.04685 R38 2.05651 -0.00023 -0.00013 -0.00015 -0.00028 2.05623 A1 1.74893 0.00004 0.00012 -0.00048 -0.00035 1.74857 A2 1.77142 0.00009 0.00004 0.00058 0.00062 1.77204 A3 2.07819 -0.00005 -0.00015 -0.00014 -0.00029 2.07791 A4 1.85261 -0.00004 0.00007 -0.00007 0.00001 1.85262 A5 1.98756 -0.00001 0.00001 0.00023 0.00024 1.98780 A6 1.99267 -0.00002 -0.00006 -0.00014 -0.00019 1.99248 A7 2.08325 -0.00027 -0.00004 -0.00086 -0.00090 2.08235 A8 1.95562 -0.00005 0.00022 -0.00046 -0.00024 1.95538 A9 1.91285 -0.00000 0.00013 0.00009 0.00022 1.91306 A10 1.89103 0.00003 -0.00003 0.00032 0.00030 1.89133 A11 1.93325 -0.00004 -0.00002 0.00088 0.00087 1.93412 A12 2.08122 0.00000 0.00002 -0.00006 -0.00004 2.08118 A13 2.09983 0.00001 0.00000 -0.00005 -0.00006 2.09977 A14 2.10165 -0.00002 -0.00002 -0.00008 -0.00011 2.10155 A15 2.24979 -0.00032 -0.00063 0.00151 0.00086 2.25065 A16 2.18485 0.00015 0.00042 -0.00037 0.00003 2.18488 A17 1.84041 0.00019 0.00014 0.00036 0.00049 1.84090 A18 1.80814 0.00003 0.00005 -0.00002 0.00003 1.80817 A19 2.06158 0.00007 0.00012 0.00005 0.00017 2.06175 A20 1.94822 0.00005 -0.00000 0.00017 0.00018 1.94839 A21 1.87392 0.00011 0.00011 0.00047 0.00058 1.87449 A22 1.89960 -0.00002 0.00011 0.00007 0.00018 1.89978 A23 1.90522 -0.00007 -0.00002 -0.00046 -0.00048 1.90473 A24 1.92134 -0.00003 -0.00001 -0.00078 -0.00078 1.92056 A25 1.93739 -0.00002 -0.00013 0.00032 0.00019 1.93758 A26 1.92523 0.00003 -0.00005 0.00037 0.00032 1.92555 A27 1.92015 -0.00002 -0.00096 0.00200 0.00105 1.92120 A28 1.86054 0.00006 0.00005 0.00151 0.00153 1.86207 A29 1.89796 0.00002 0.00053 -0.00064 -0.00010 1.89785 A30 1.99664 -0.00019 -0.00052 -0.00228 -0.00280 1.99384 A31 1.84556 0.00007 0.00088 -0.00253 -0.00165 1.84391 A32 1.94195 0.00005 0.00005 0.00201 0.00206 1.94401 A33 1.93754 -0.00001 -0.00052 0.00156 0.00104 1.93857 A34 1.84445 0.00006 -0.00002 0.00057 0.00057 1.84502 A35 1.87521 -0.00005 0.00012 -0.00204 -0.00193 1.87329 A36 1.97921 -0.00011 -0.00023 -0.00103 -0.00126 1.97795 A37 1.89069 0.00010 0.00039 0.00078 0.00117 1.89186 A38 1.93423 0.00001 0.00026 0.00008 0.00033 1.93456 A39 1.94860 0.00004 0.00004 0.00154 0.00159 1.95018 A40 1.86433 0.00006 0.00021 0.00174 0.00194 1.86627 A41 1.93642 -0.00003 0.00006 0.00024 0.00031 1.93673 A42 1.78209 -0.00007 -0.00010 0.00036 0.00027 1.78236 A43 1.95974 0.00003 -0.00007 -0.00119 -0.00127 1.95847 A44 1.96564 -0.00002 -0.00015 -0.00257 -0.00272 1.96291 A45 1.78546 -0.00003 0.00024 0.00224 0.00247 1.78793 A46 1.96237 0.00002 0.00005 -0.00120 -0.00115 1.96122 A47 1.92082 0.00002 -0.00019 0.00161 0.00142 1.92224 A48 1.94817 0.00005 0.00029 -0.00155 -0.00125 1.94692 A49 1.93109 -0.00002 -0.00027 -0.00055 -0.00082 1.93027 A50 1.91312 -0.00003 -0.00011 -0.00039 -0.00050 1.91262 A51 2.07534 0.00004 0.00003 0.00001 0.00004 2.07538 A52 2.13164 0.00000 0.00002 0.00011 0.00013 2.13177 A53 2.07620 -0.00004 -0.00005 -0.00012 -0.00017 2.07603 A54 2.25061 -0.00003 -0.00009 0.00027 0.00019 2.25080 A55 1.83136 0.00004 0.00000 0.00002 0.00003 1.83138 A56 2.20116 -0.00001 0.00009 -0.00028 -0.00019 2.20097 A57 2.30672 0.00006 0.00007 -0.00020 -0.00012 2.30660 A58 1.94739 -0.00008 -0.00005 -0.00005 -0.00010 1.94729 A59 2.02908 0.00002 -0.00003 0.00024 0.00022 2.02929 A60 1.99710 -0.00017 -0.00017 -0.00013 -0.00031 1.99679 A61 2.10064 0.00015 0.00019 0.00043 0.00062 2.10126 A62 2.18537 0.00001 -0.00002 -0.00023 -0.00026 2.18511 A63 2.25009 -0.00009 -0.00013 -0.00003 -0.00017 2.24992 A64 2.01273 0.00006 0.00005 0.00030 0.00032 2.01305 A65 2.02031 0.00003 0.00008 -0.00015 -0.00010 2.02021 D1 3.11472 -0.00008 0.00008 -0.00194 -0.00186 3.11286 D2 1.21295 -0.00007 -0.00004 -0.00189 -0.00193 1.21102 D3 -0.99032 -0.00009 0.00010 -0.00210 -0.00200 -0.99232 D4 -0.80123 0.00006 0.00013 0.00449 0.00462 -0.79662 D5 1.03562 0.00017 0.00023 0.00493 0.00516 1.04078 D6 -3.04031 0.00010 0.00022 0.00487 0.00508 -3.03522 D7 -2.65852 0.00006 0.00042 0.00391 0.00433 -2.65419 D8 1.80416 -0.00001 0.00025 0.00424 0.00449 1.80866 D9 -0.40001 0.00006 0.00023 0.00408 0.00431 -0.39570 D10 2.94587 -0.00011 -0.00012 -0.01117 -0.01129 2.93458 D11 0.86655 -0.00012 -0.00023 -0.01056 -0.01079 0.85576 D12 -1.23567 -0.00011 -0.00023 -0.01077 -0.01100 -1.24667 D13 -1.09828 -0.00001 0.00016 0.00851 0.00868 -1.08960 D14 -3.03272 0.00002 0.00014 0.00642 0.00655 -3.02617 D15 1.10208 0.00003 0.00016 0.00830 0.00845 1.11053 D16 -2.33254 0.00017 0.00266 0.01196 0.01462 -2.31793 D17 -0.15842 -0.00002 0.00146 0.01136 0.01282 -0.14561 D18 1.93694 0.00009 0.00182 0.01425 0.01607 1.95302 D19 1.91711 -0.00011 -0.00177 -0.00624 -0.00802 1.90909 D20 -0.23571 -0.00001 -0.00118 -0.00627 -0.00745 -0.24316 D21 -2.30170 -0.00003 -0.00152 -0.00565 -0.00718 -2.30889 D22 -0.01730 -0.00004 0.00003 -0.00352 -0.00349 -0.02079 D23 3.12461 -0.00005 0.00007 -0.00414 -0.00407 3.12054 D24 -3.12580 0.00006 0.00015 0.00291 0.00306 -3.12274 D25 0.01611 0.00005 0.00018 0.00230 0.00248 0.01859 D26 1.20867 0.00002 -0.00160 0.00639 0.00478 1.21346 D27 -0.88473 0.00007 -0.00058 0.00452 0.00394 -0.88079 D28 -3.02793 0.00008 -0.00097 0.00524 0.00427 -3.02365 D29 -1.77588 -0.00013 -0.00102 -0.00806 -0.00908 -1.78496 D30 2.41390 -0.00008 0.00000 -0.00993 -0.00992 2.40398 D31 0.27071 -0.00007 -0.00038 -0.00921 -0.00959 0.26112 D32 0.12153 -0.00009 -0.00043 -0.00964 -0.01006 0.11147 D33 -3.03074 -0.00005 -0.00025 -0.00808 -0.00832 -3.03906 D34 3.13012 0.00005 -0.00088 0.00252 0.00164 3.13175 D35 -0.02216 0.00009 -0.00070 0.00408 0.00338 -0.01877 D36 3.04266 -0.00008 0.00065 0.00465 0.00531 3.04797 D37 -0.11056 0.00008 -0.00023 0.01092 0.01069 -0.09987 D38 0.02768 -0.00016 0.00120 -0.00711 -0.00591 0.02177 D39 -3.12555 -0.00000 0.00032 -0.00084 -0.00053 -3.12607 D40 -3.13685 -0.00002 0.00051 -0.00133 -0.00082 -3.13767 D41 0.00430 -0.00009 0.00062 -0.00377 -0.00314 0.00116 D42 -0.01980 0.00016 -0.00112 0.00670 0.00557 -0.01422 D43 3.13408 -0.00001 -0.00019 0.00007 -0.00011 3.13397 D44 -3.13943 0.00006 -0.00014 0.00124 0.00110 -3.13833 D45 0.00185 0.00007 -0.00017 0.00184 0.00167 0.00352 D46 0.00655 -0.00023 0.00022 -0.00522 -0.00500 0.00155 D47 3.13722 0.00036 -0.00030 0.00857 0.00827 -3.13770 D48 3.13449 -0.00004 -0.00008 0.00017 0.00009 3.13458 D49 0.00567 -0.00009 -0.00030 -0.00170 -0.00200 0.00368 D50 -0.00997 0.00023 0.00001 0.00495 0.00496 -0.00501 D51 -3.14060 -0.00036 0.00054 -0.00889 -0.00836 3.13423 D52 1.15789 -0.00002 0.00021 -0.00093 -0.00073 1.15716 D53 -3.05194 -0.00002 -0.00034 0.00021 -0.00012 -3.05206 D54 -0.89710 -0.00000 0.00012 0.00018 0.00031 -0.89679 D55 -3.05998 0.00000 0.00039 -0.00099 -0.00061 -3.06059 D56 -0.98663 0.00000 -0.00015 0.00014 0.00000 -0.98663 D57 1.16821 0.00002 0.00031 0.00012 0.00043 1.16864 D58 -0.92323 0.00001 0.00025 -0.00084 -0.00061 -0.92384 D59 1.15012 0.00001 -0.00030 0.00029 0.00000 1.15013 D60 -2.97822 0.00003 0.00016 0.00027 0.00043 -2.97779 D61 0.48680 0.00004 -0.00111 -0.01167 -0.01278 0.47402 D62 2.57893 0.00009 -0.00059 -0.01274 -0.01334 2.56559 D63 -1.56619 0.00007 -0.00084 -0.01292 -0.01376 -1.57994 D64 2.61318 -0.00005 -0.00263 -0.00949 -0.01212 2.60107 D65 -1.57787 -0.00001 -0.00211 -0.01056 -0.01268 -1.59055 D66 0.56020 -0.00002 -0.00236 -0.01074 -0.01310 0.54710 D67 -1.57995 -0.00005 -0.00180 -0.01292 -0.01472 -1.59467 D68 0.51218 -0.00001 -0.00129 -0.01399 -0.01528 0.49690 D69 2.65025 -0.00002 -0.00153 -0.01417 -0.01570 2.63455 D70 -1.45615 -0.00002 0.00019 -0.00456 -0.00438 -1.46053 D71 0.52998 0.00002 0.00039 -0.00173 -0.00134 0.52863 D72 2.63953 -0.00003 0.00012 -0.00515 -0.00504 2.63449 D73 2.70084 0.00002 0.00098 -0.00627 -0.00530 2.69554 D74 -1.59621 0.00006 0.00118 -0.00345 -0.00227 -1.59848 D75 0.51334 0.00001 0.00091 -0.00687 -0.00596 0.50738 D76 0.57006 -0.00004 0.00044 -0.00661 -0.00617 0.56389 D77 2.55619 -0.00000 0.00065 -0.00379 -0.00313 2.55305 D78 -1.61745 -0.00005 0.00037 -0.00721 -0.00683 -1.62428 D79 1.44426 0.00005 0.00051 0.01070 0.01121 1.45547 D80 -0.65777 0.00002 0.00017 0.01155 0.01173 -0.64604 D81 -2.79329 0.00004 0.00030 0.01352 0.01382 -2.77947 D82 -0.60336 0.00001 0.00042 0.00812 0.00854 -0.59482 D83 -2.70538 -0.00001 0.00008 0.00897 0.00906 -2.69633 D84 1.44228 0.00001 0.00021 0.01094 0.01115 1.45342 D85 -2.70881 0.00003 0.00064 0.01059 0.01123 -2.69759 D86 1.47235 0.00001 0.00030 0.01144 0.01175 1.48409 D87 -0.66318 0.00003 0.00043 0.01341 0.01383 -0.64935 D88 -0.00592 -0.00003 0.00000 -0.00113 -0.00112 -0.00704 D89 3.13613 0.00004 -0.00011 0.00140 0.00129 3.13742 D90 3.13599 -0.00004 0.00004 -0.00175 -0.00171 3.13428 D91 -0.00514 0.00003 -0.00008 0.00078 0.00070 -0.00444 D92 0.01182 0.00000 0.00007 -0.00033 -0.00026 0.01156 D93 -3.13014 -0.00006 0.00016 -0.00234 -0.00218 -3.13232 D94 -3.14005 0.00004 0.00025 0.00118 0.00142 -3.13863 D95 0.00117 -0.00002 0.00034 -0.00084 -0.00050 0.00067 Item Value Threshold Converged? Maximum Force 0.000553 0.002500 YES RMS Force 0.000114 0.001667 YES Maximum Displacement 0.044157 0.010000 NO RMS Displacement 0.010259 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.605278 0.000000 3 O 1.608443 2.465201 0.000000 4 O 1.625730 2.502644 2.585444 0.000000 5 O 6.249669 4.802546 7.167158 6.856672 0.000000 6 O 4.449312 2.884180 5.047815 4.770859 3.050568 7 O 1.475138 2.655749 2.585555 2.604256 6.630393 8 N 8.014830 7.475025 8.381750 6.840767 8.918614 9 N 5.928592 4.625242 6.566837 5.605428 4.392634 10 N 7.362504 6.278673 7.714846 6.740124 6.578881 11 N 6.335654 5.958227 7.034043 5.038332 7.741225 12 N 4.933971 4.163084 5.912223 4.083240 5.379633 13 C 2.635272 1.446941 3.852412 3.110652 3.768508 14 C 5.604711 4.117015 6.332400 5.650780 2.966156 15 C 3.909068 2.394113 4.805222 4.493290 2.458385 16 C 5.170663 3.796283 6.250777 5.590186 1.424141 17 C 5.783964 4.416258 6.829916 5.814814 2.370444 18 C 6.893726 6.285631 7.415231 5.772093 7.686602 19 C 5.611631 4.599484 6.340695 4.927565 5.303671 20 C 6.580497 5.677196 7.097316 5.747093 6.528458 21 C 6.967596 5.684619 7.378163 6.606437 5.387348 22 C 5.380001 4.959068 6.301414 4.174116 6.695536 23 H 2.156209 3.320306 3.106363 0.972245 7.557425 24 H 2.169574 2.532294 0.972657 2.776848 7.108763 25 H 6.144695 4.768526 7.013823 6.959848 0.970249 26 H 8.387363 8.017774 8.755848 7.083680 9.729417 27 H 8.578774 7.922308 8.840253 7.517527 9.113042 28 H 2.797265 2.078913 4.193529 3.449631 3.922186 29 H 2.970258 2.080754 4.250460 2.833216 4.239168 30 H 6.482608 4.931086 7.077726 6.646384 2.961815 31 H 4.025352 2.548839 4.707457 4.953441 2.563820 32 H 5.167933 4.031071 6.438234 5.568463 2.087491 33 H 6.861240 5.486390 7.909077 6.884836 2.481581 34 H 5.546577 4.381857 6.721205 5.316704 3.302360 35 H 7.577400 6.188815 7.893917 7.397452 5.340608 36 H 5.226253 5.074456 6.289306 3.898403 7.086677 6 7 8 9 10 6 O 0.000000 7 O 5.440346 0.000000 8 N 6.546017 9.270115 0.000000 9 N 2.358914 7.048609 4.625845 0.000000 10 N 4.357693 8.652942 3.062289 2.264866 0.000000 11 N 5.554180 7.415833 2.323805 4.045927 3.716960 12 N 3.464778 5.917950 4.170300 2.463226 3.592938 13 C 2.438326 3.264438 7.328346 4.043996 6.003857 14 C 1.424182 6.555312 6.051751 1.454092 3.645655 15 C 1.433616 4.567936 7.535999 3.473732 5.617915 16 C 2.375007 5.606094 7.931191 3.664692 5.929275 17 C 2.377154 6.452228 6.733230 2.512977 4.709155 18 C 5.370894 8.105262 1.351947 3.528463 2.556068 19 C 3.141201 6.747269 3.647835 1.386948 2.301199 20 C 4.235602 7.820472 2.418391 2.208113 1.385176 21 C 3.351425 8.192653 4.274025 1.385828 1.308039 22 C 4.711025 6.350511 3.538601 3.566913 4.026647 23 H 5.664784 2.628231 7.353538 6.432632 7.531118 24 H 4.681761 3.414587 7.726293 6.044621 7.005878 25 H 3.482874 6.376263 9.668007 5.166757 7.358925 26 H 7.355420 9.597837 1.008437 5.520367 4.067558 27 H 6.731222 9.890101 1.008047 4.731104 2.784185 28 H 3.380559 2.887419 8.239881 4.995902 7.018347 29 H 2.663812 3.717882 6.445176 3.580709 5.413447 30 H 2.057315 7.427961 6.596366 2.043392 3.850300 31 H 2.048850 4.558594 8.443036 4.341330 6.405408 32 H 3.303371 5.343282 8.432687 4.474380 6.716908 33 H 3.282325 7.472882 7.187532 3.055458 5.048071 34 H 2.886525 6.197147 6.197105 2.605830 4.642837 35 H 3.605744 8.785146 5.187133 2.147696 2.125432 36 H 5.314456 6.008761 4.379003 4.488537 5.113943 11 12 13 14 15 11 N 0.000000 12 N 2.416174 0.000000 13 C 5.649266 3.490612 0.000000 14 C 5.211026 3.148782 3.351883 0.000000 15 C 6.177100 3.875123 1.523148 2.352602 0.000000 16 C 6.533634 4.127098 2.563088 2.387693 1.544686 17 C 5.507766 3.217958 3.222814 1.537759 2.387755 18 C 1.346281 2.819029 6.031703 4.894171 6.267896 19 C 2.682302 1.342488 4.061707 2.563939 4.006746 20 C 2.375384 2.442714 5.345165 3.636252 5.282361 21 C 4.432271 3.525093 5.304113 2.521344 4.651411 22 C 1.340314 1.337627 4.477409 4.449978 5.104216 23 H 5.436573 4.681050 3.807830 6.490517 5.272186 24 H 6.589414 5.592342 3.940723 5.939714 4.719562 25 H 8.419748 6.032185 3.863855 3.723463 2.642438 26 H 2.513322 4.725045 7.906615 6.917676 8.260772 27 H 3.241109 4.778852 7.810004 6.181624 7.850949 28 H 6.407337 4.253465 1.096735 4.195104 2.160480 29 H 4.636474 2.496132 1.094444 3.227789 2.171042 30 H 6.059871 4.159741 4.258189 1.096041 3.022469 31 H 7.166349 4.924631 2.140135 3.144123 1.097699 32 H 6.802017 4.404497 2.659915 3.350446 2.208847 33 H 6.126526 3.997118 4.272585 2.199149 3.338842 34 H 4.721752 2.432799 3.128390 2.170905 2.820054 35 H 5.511571 4.513322 5.837233 2.785307 4.943728 36 H 2.056396 2.058611 4.569336 5.176605 5.446375 16 17 18 19 20 16 C 0.000000 17 C 1.525095 0.000000 18 C 6.638373 5.480661 0.000000 19 C 4.285346 3.154362 2.385378 0.000000 20 C 5.616951 4.417012 1.411047 1.397600 0.000000 21 C 4.888522 3.730526 3.512666 2.206781 2.117023 22 C 5.408150 4.516174 2.304428 2.217128 2.661688 23 H 6.259182 6.512773 6.324547 5.657453 6.452633 24 H 6.216969 6.632640 6.827981 5.847827 6.477475 25 H 1.959664 3.220520 8.420340 6.038629 7.287062 26 H 8.670816 7.505767 2.043707 4.428984 3.322557 27 H 8.246800 7.011121 2.054123 4.005792 2.631508 28 H 2.786558 3.735280 6.922446 4.983648 6.306725 29 H 2.873929 3.032177 5.125743 3.286216 4.574015 30 H 2.909745 2.189767 5.561364 3.378061 4.202670 31 H 2.190337 3.302674 7.213326 4.988151 6.193865 32 H 1.099485 2.194620 7.102059 4.850744 6.231983 33 H 2.177786 1.092274 6.008532 3.804078 4.914779 34 H 2.165546 1.091843 4.897717 2.729635 4.049523 35 H 5.125443 4.077078 4.547178 3.234956 3.174624 36 H 5.720341 5.010854 3.266348 3.205970 3.749468 21 22 23 24 25 21 C 0.000000 22 C 4.354566 0.000000 23 H 7.459165 4.586879 0.000000 24 H 6.721050 5.983741 3.470895 0.000000 25 H 6.166474 7.328412 7.631439 7.045769 0.000000 26 H 5.261639 3.845924 7.484019 8.139037 10.462324 27 H 4.085090 4.354112 8.102818 8.114526 9.880839 28 H 6.302103 5.155031 3.925655 4.511354 3.844686 29 H 4.882012 3.418180 3.497421 4.244691 4.539250 30 H 2.565273 5.423600 7.513501 6.636813 3.733482 31 H 5.378107 6.124173 5.726126 4.681772 2.372750 32 H 5.774682 5.570923 6.095433 6.553050 2.360167 33 H 4.040105 5.225962 7.557603 7.703097 3.431031 34 H 3.918317 3.642231 5.925375 6.561042 4.065169 35 H 1.083148 5.418204 8.288496 7.217219 6.098129 36 H 5.390602 1.088112 4.093646 6.121079 7.647182 26 27 28 29 30 26 H 0.000000 27 H 1.749920 0.000000 28 H 8.765760 8.775965 0.000000 29 H 6.975088 7.002543 1.798476 0.000000 30 H 7.524630 6.572021 5.054507 4.273448 0.000000 31 H 9.182201 8.706838 2.519551 3.057018 3.547066 32 H 9.090903 8.850192 2.469011 2.926285 3.959857 33 H 7.983091 7.394545 4.681524 4.090452 2.405509 34 H 6.876535 6.609162 3.601694 2.599342 3.045125 35 H 6.191018 4.854386 6.816636 5.580681 2.379568 36 H 4.494220 5.272541 5.053396 3.488816 6.209355 31 32 33 34 35 31 H 0.000000 32 H 2.779718 0.000000 33 H 4.118572 2.718743 0.000000 34 H 3.869168 2.418385 1.784574 0.000000 35 H 5.512124 6.109047 4.228317 4.510440 0.000000 36 H 6.447081 5.681483 5.743066 4.036157 6.438291 36 36 H 0.000000 Framework group C1[X(C10H14N5O6P)] Deg. of freedom 102 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.308710 -1.580736 0.231842 2 8 0 -2.477469 -0.254648 0.588835 3 8 0 -3.589429 -2.147247 1.710812 4 8 0 -2.150876 -2.528907 -0.403289 5 8 0 -1.175573 4.258038 -0.413754 6 8 0 -0.368736 1.671949 0.988789 7 8 0 -4.519216 -1.464399 -0.603126 8 7 0 4.658250 -2.455227 0.249758 9 7 0 1.895623 1.247825 0.481569 10 7 0 3.734625 0.249805 1.348545 11 7 0 2.824395 -2.326216 -1.171651 12 7 0 1.284879 -0.464040 -1.180956 13 6 0 -1.973532 0.575645 -0.483685 14 6 0 0.811931 2.214379 0.405618 15 6 0 -1.501820 1.884360 0.136582 16 6 0 -1.049582 2.928423 -0.908150 17 6 0 0.442962 2.637956 -1.025867 18 6 0 3.569107 -1.785258 -0.189183 19 6 0 2.043803 0.048691 -0.199419 20 6 0 3.187583 -0.537968 0.349110 21 6 0 2.934938 1.283760 1.397568 22 6 0 1.750313 -1.646895 -1.597456 23 1 0 -2.548198 -3.147283 -1.039690 24 1 0 -2.792451 -2.123887 2.267895 25 1 0 -2.113059 4.428707 -0.231061 26 1 0 4.880330 -3.352470 -0.153455 27 1 0 5.221560 -2.077438 0.995490 28 1 0 -2.786194 0.768089 -1.194582 29 1 0 -1.148057 0.057111 -0.981199 30 1 0 1.138404 3.072243 1.004609 31 1 0 -2.311185 2.282864 0.761936 32 1 0 -1.576870 2.813250 -1.866049 33 1 0 0.998436 3.519005 -1.354901 34 1 0 0.620280 1.813455 -1.719320 35 1 0 3.039973 2.122723 2.074558 36 1 0 1.179435 -2.127194 -2.389542 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3249230 0.1886308 0.1362588 362 basis functions, 696 primitive gaussians, 362 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2096.3672337838 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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) 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) 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) = -1456.02641093 A.U. after 10 cycles Convg = 0.7029D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000601814 RMS 0.000096448 Step number 15 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.16D-01 RLast= 7.53D-02 DXMaxT set to 5.75D-01 Eigenvalues --- 0.00268 0.00350 0.00514 0.01167 0.01412 Eigenvalues --- 0.01497 0.02052 0.02130 0.02197 0.02227 Eigenvalues --- 0.02344 0.02347 0.02372 0.02413 0.02857 Eigenvalues --- 0.02883 0.03033 0.03294 0.04135 0.04276 Eigenvalues --- 0.04770 0.04888 0.05087 0.05248 0.05399 Eigenvalues --- 0.05476 0.05549 0.05742 0.05899 0.05974 Eigenvalues --- 0.06357 0.06649 0.07016 0.07716 0.08028 Eigenvalues --- 0.09094 0.11581 0.11835 0.13877 0.14194 Eigenvalues --- 0.14472 0.14580 0.15765 0.15990 0.15998 Eigenvalues --- 0.16001 0.16005 0.16023 0.16088 0.16308 Eigenvalues --- 0.16924 0.19195 0.21210 0.21423 0.21987 Eigenvalues --- 0.22109 0.22470 0.23794 0.24018 0.24774 Eigenvalues --- 0.25002 0.25019 0.25267 0.25725 0.27291 Eigenvalues --- 0.27852 0.28291 0.29854 0.33909 0.34069 Eigenvalues --- 0.34200 0.34260 0.34340 0.34474 0.34549 Eigenvalues --- 0.37862 0.39123 0.39840 0.41055 0.41671 Eigenvalues --- 0.43448 0.44003 0.44248 0.48333 0.49365 Eigenvalues --- 0.50170 0.50961 0.51186 0.51776 0.53081 Eigenvalues --- 0.53685 0.55954 0.56273 0.61090 0.61597 Eigenvalues --- 0.62958 0.64834 0.76977 0.79868 0.93264 Eigenvalues --- 0.99353 1.015981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.085 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.92118 0.25605 -0.28587 0.06011 0.00021 DIIS coeff's: 0.04888 -0.00057 Cosine: 0.550 > 0.500 Length: 1.968 GDIIS step was calculated using 7 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.00647128 RMS(Int)= 0.00002281 Iteration 2 RMS(Cart)= 0.00002590 RMS(Int)= 0.00001483 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001483 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03354 -0.00026 -0.00001 0.00005 0.00004 3.03358 R2 3.03952 -0.00015 0.00011 0.00011 0.00023 3.03974 R3 3.07218 -0.00011 0.00015 0.00001 0.00016 3.07234 R4 2.78761 -0.00030 -0.00009 -0.00017 -0.00025 2.78735 R5 2.73432 -0.00016 -0.00006 -0.00006 -0.00012 2.73420 R6 1.83806 -0.00059 -0.00021 -0.00041 -0.00063 1.83743 R7 1.83728 -0.00060 -0.00030 -0.00044 -0.00074 1.83654 R8 2.69124 -0.00001 -0.00003 -0.00018 -0.00020 2.69103 R9 1.83351 -0.00004 0.00001 -0.00006 -0.00005 1.83345 R10 2.69131 0.00014 0.00013 -0.00015 -0.00002 2.69130 R11 2.70914 0.00013 0.00013 0.00013 0.00026 2.70941 R12 2.55481 -0.00007 -0.00019 -0.00002 -0.00021 2.55460 R13 1.90567 -0.00019 -0.00023 -0.00013 -0.00036 1.90531 R14 1.90493 -0.00018 -0.00023 -0.00010 -0.00033 1.90460 R15 2.74784 0.00016 0.00006 0.00031 0.00037 2.74821 R16 2.62095 -0.00018 -0.00021 -0.00041 -0.00062 2.62033 R17 2.61884 -0.00020 -0.00017 -0.00026 -0.00042 2.61841 R18 2.61760 -0.00031 -0.00024 -0.00022 -0.00047 2.61714 R19 2.47183 0.00008 0.00018 0.00012 0.00029 2.47213 R20 2.54410 0.00001 -0.00002 0.00009 0.00007 2.54417 R21 2.53283 0.00003 -0.00001 0.00012 0.00011 2.53294 R22 2.53693 0.00007 0.00005 -0.00001 0.00005 2.53698 R23 2.52775 -0.00003 0.00008 -0.00019 -0.00011 2.52764 R24 2.87833 0.00013 -0.00014 0.00052 0.00038 2.87871 R25 2.07253 -0.00001 0.00002 -0.00005 -0.00003 2.07250 R26 2.06820 -0.00006 -0.00002 -0.00010 -0.00012 2.06808 R27 2.90594 0.00004 0.00013 -0.00019 -0.00007 2.90588 R28 2.07122 -0.00001 -0.00008 0.00008 -0.00000 2.07122 R29 2.91903 -0.00001 -0.00007 0.00014 0.00007 2.91911 R30 2.07435 -0.00004 -0.00002 -0.00013 -0.00016 2.07419 R31 2.88201 0.00002 -0.00005 -0.00002 -0.00008 2.88194 R32 2.07773 -0.00000 -0.00000 0.00003 0.00003 2.07776 R33 2.06410 -0.00002 0.00005 -0.00010 -0.00005 2.06405 R34 2.06328 0.00005 -0.00003 0.00020 0.00017 2.06345 R35 2.66649 0.00002 0.00003 -0.00004 -0.00001 2.66648 R36 2.64108 0.00011 0.00014 0.00008 0.00022 2.64130 R37 2.04685 -0.00012 -0.00024 -0.00007 -0.00031 2.04654 R38 2.05623 -0.00014 -0.00027 -0.00012 -0.00039 2.05584 A1 1.74857 0.00005 0.00013 0.00008 0.00022 1.74879 A2 1.77204 0.00004 0.00008 0.00021 0.00029 1.77233 A3 2.07791 0.00001 -0.00011 0.00006 -0.00006 2.07785 A4 1.85262 -0.00003 -0.00006 -0.00008 -0.00015 1.85247 A5 1.98780 -0.00003 -0.00000 -0.00001 -0.00001 1.98779 A6 1.99248 -0.00003 -0.00001 -0.00022 -0.00024 1.99224 A7 2.08235 -0.00020 -0.00034 -0.00070 -0.00104 2.08131 A8 1.95538 -0.00008 0.00023 -0.00047 -0.00024 1.95515 A9 1.91306 -0.00006 0.00012 -0.00035 -0.00022 1.91284 A10 1.89133 -0.00002 0.00001 -0.00010 -0.00009 1.89124 A11 1.93412 0.00008 -0.00013 -0.00002 -0.00001 1.93411 A12 2.08118 0.00001 0.00007 -0.00009 -0.00002 2.08116 A13 2.09977 0.00001 -0.00003 0.00005 0.00003 2.09980 A14 2.10155 -0.00002 -0.00005 -0.00013 -0.00018 2.10136 A15 2.25065 0.00009 0.00018 -0.00006 0.00012 2.25077 A16 2.18488 -0.00007 -0.00019 0.00007 -0.00011 2.18478 A17 1.84090 -0.00001 -0.00012 0.00042 0.00031 1.84121 A18 1.80817 0.00002 -0.00011 0.00023 0.00012 1.80829 A19 2.06175 0.00001 -0.00001 0.00010 0.00009 2.06184 A20 1.94839 0.00008 0.00032 -0.00013 0.00019 1.94858 A21 1.87449 0.00004 0.00004 0.00023 0.00027 1.87476 A22 1.89978 -0.00000 -0.00003 0.00022 0.00019 1.89998 A23 1.90473 -0.00002 0.00016 -0.00056 -0.00041 1.90433 A24 1.92056 -0.00001 0.00017 -0.00033 -0.00016 1.92040 A25 1.93758 -0.00003 -0.00040 0.00027 -0.00013 1.93746 A26 1.92555 0.00002 0.00006 0.00017 0.00023 1.92578 A27 1.92120 0.00003 0.00021 0.00034 0.00051 1.92172 A28 1.86207 -0.00008 -0.00047 0.00004 -0.00037 1.86170 A29 1.89785 0.00001 -0.00006 -0.00002 -0.00009 1.89776 A30 1.99384 0.00020 0.00110 -0.00056 0.00053 1.99437 A31 1.84391 -0.00009 -0.00035 0.00020 -0.00014 1.84377 A32 1.94401 -0.00007 -0.00046 0.00003 -0.00044 1.94357 A33 1.93857 0.00009 -0.00015 0.00061 0.00043 1.93901 A34 1.84502 -0.00010 -0.00031 -0.00042 -0.00067 1.84434 A35 1.87329 -0.00000 0.00053 -0.00084 -0.00032 1.87296 A36 1.97795 0.00003 -0.00029 0.00026 -0.00005 1.97789 A37 1.89186 -0.00006 0.00006 -0.00009 -0.00002 1.89184 A38 1.93456 0.00004 0.00020 0.00043 0.00062 1.93519 A39 1.95018 0.00002 -0.00026 0.00040 0.00013 1.95031 A40 1.86627 -0.00013 0.00002 -0.00051 -0.00050 1.86577 A41 1.93673 0.00002 0.00008 -0.00019 -0.00009 1.93664 A42 1.78236 0.00009 -0.00032 -0.00016 -0.00043 1.78193 A43 1.95847 -0.00005 0.00006 0.00029 0.00033 1.95880 A44 1.96291 0.00005 0.00039 0.00015 0.00053 1.96344 A45 1.78793 0.00002 -0.00041 -0.00028 -0.00063 1.78730 A46 1.96122 -0.00000 0.00040 0.00012 0.00051 1.96173 A47 1.92224 -0.00003 -0.00012 -0.00026 -0.00038 1.92186 A48 1.94692 0.00001 0.00043 0.00040 0.00081 1.94773 A49 1.93027 0.00001 -0.00030 0.00032 0.00001 1.93028 A50 1.91262 -0.00001 -0.00005 -0.00028 -0.00032 1.91230 A51 2.07538 0.00001 -0.00008 0.00019 0.00011 2.07549 A52 2.13177 -0.00002 0.00006 -0.00006 -0.00000 2.13177 A53 2.07603 0.00001 0.00002 -0.00013 -0.00011 2.07592 A54 2.25080 0.00008 0.00031 -0.00005 0.00026 2.25106 A55 1.83138 0.00003 0.00010 -0.00013 -0.00003 1.83136 A56 2.20097 -0.00011 -0.00041 0.00018 -0.00023 2.20073 A57 2.30660 0.00002 -0.00016 0.00015 -0.00001 2.30659 A58 1.94729 -0.00004 -0.00003 -0.00010 -0.00013 1.94716 A59 2.02929 0.00003 0.00019 -0.00005 0.00015 2.02944 A60 1.99679 0.00001 0.00011 -0.00041 -0.00030 1.99650 A61 2.10126 0.00003 0.00017 0.00038 0.00056 2.10182 A62 2.18511 -0.00004 -0.00031 0.00003 -0.00027 2.18484 A63 2.24992 -0.00002 -0.00013 0.00003 -0.00010 2.24983 A64 2.01305 0.00000 -0.00003 0.00014 0.00011 2.01316 A65 2.02021 0.00002 0.00014 -0.00016 -0.00001 2.02020 D1 3.11286 -0.00008 -0.00005 -0.00142 -0.00147 3.11139 D2 1.21102 -0.00007 -0.00004 -0.00141 -0.00145 1.20956 D3 -0.99232 -0.00007 -0.00001 -0.00133 -0.00135 -0.99367 D4 -0.79662 0.00010 -0.00015 0.00290 0.00275 -0.79386 D5 1.04078 0.00016 -0.00004 0.00314 0.00310 1.04388 D6 -3.03522 0.00006 -0.00010 0.00278 0.00268 -3.03254 D7 -2.65419 0.00003 -0.00016 0.00189 0.00172 -2.65247 D8 1.80866 -0.00003 -0.00032 0.00174 0.00143 1.81008 D9 -0.39570 0.00006 -0.00026 0.00197 0.00172 -0.39398 D10 2.93458 -0.00009 0.00041 -0.00611 -0.00569 2.92889 D11 0.85576 -0.00010 0.00020 -0.00596 -0.00576 0.85000 D12 -1.24667 -0.00011 0.00005 -0.00596 -0.00592 -1.25259 D13 -1.08960 0.00001 -0.00084 0.00014 -0.00068 -1.09028 D14 -3.02617 -0.00004 -0.00035 0.00042 0.00004 -3.02612 D15 1.11053 -0.00003 -0.00090 0.00068 -0.00022 1.11031 D16 -2.31793 -0.00019 -0.00251 0.00081 -0.00169 -2.31962 D17 -0.14561 0.00003 -0.00131 0.00036 -0.00097 -0.14657 D18 1.95302 -0.00010 -0.00216 0.00040 -0.00175 1.95127 D19 1.90909 0.00004 -0.00045 -0.00065 -0.00110 1.90799 D20 -0.24316 0.00000 0.00019 -0.00105 -0.00086 -0.24402 D21 -2.30889 0.00001 -0.00015 -0.00092 -0.00108 -2.30997 D22 -0.02079 -0.00005 -0.00000 -0.00215 -0.00215 -0.02294 D23 3.12054 -0.00003 0.00041 -0.00192 -0.00152 3.11902 D24 -3.12274 0.00007 -0.00003 0.00260 0.00257 -3.12017 D25 0.01859 0.00009 0.00038 0.00283 0.00321 0.02180 D26 1.21346 0.00006 -0.00019 0.00280 0.00262 1.21608 D27 -0.88079 -0.00000 -0.00050 0.00288 0.00237 -0.87843 D28 -3.02365 0.00003 -0.00036 0.00305 0.00270 -3.02096 D29 -1.78496 0.00002 0.00095 -0.00184 -0.00088 -1.78584 D30 2.40398 -0.00004 0.00064 -0.00176 -0.00113 2.40285 D31 0.26112 -0.00000 0.00077 -0.00158 -0.00080 0.26031 D32 0.11147 -0.00004 0.00004 -0.00334 -0.00329 0.10817 D33 -3.03906 -0.00004 0.00017 -0.00336 -0.00319 -3.04225 D34 3.13175 -0.00002 -0.00093 0.00058 -0.00035 3.13140 D35 -0.01877 -0.00002 -0.00080 0.00055 -0.00025 -0.01902 D36 3.04797 0.00010 0.00110 0.00319 0.00429 3.05226 D37 -0.09987 0.00003 -0.00060 0.00321 0.00261 -0.09726 D38 0.02177 0.00007 0.00200 -0.00052 0.00148 0.02325 D39 -3.12607 -0.00000 0.00030 -0.00050 -0.00020 -3.12627 D40 -3.13767 0.00003 0.00089 0.00015 0.00104 -3.13663 D41 0.00116 0.00006 0.00164 0.00015 0.00179 0.00295 D42 -0.01422 -0.00008 -0.00223 0.00024 -0.00200 -0.01622 D43 3.13397 -0.00001 -0.00045 0.00022 -0.00023 3.13374 D44 -3.13833 0.00000 -0.00010 0.00051 0.00041 -3.13792 D45 0.00352 -0.00002 -0.00050 0.00029 -0.00021 0.00331 D46 0.00155 0.00007 0.00082 0.00045 0.00127 0.00282 D47 -3.13770 -0.00010 -0.00100 -0.00069 -0.00169 -3.13939 D48 3.13458 0.00003 0.00012 0.00105 0.00117 3.13575 D49 0.00368 0.00004 -0.00003 0.00108 0.00104 0.00472 D50 -0.00501 -0.00008 -0.00053 -0.00109 -0.00162 -0.00663 D51 3.13423 0.00010 0.00130 0.00006 0.00135 3.13558 D52 1.15716 -0.00001 -0.00162 -0.00194 -0.00357 1.15359 D53 -3.05206 -0.00005 -0.00231 -0.00188 -0.00417 -3.05623 D54 -0.89679 -0.00002 -0.00220 -0.00122 -0.00342 -0.90021 D55 -3.06059 0.00001 -0.00153 -0.00173 -0.00327 -3.06386 D56 -0.98663 -0.00003 -0.00222 -0.00166 -0.00386 -0.99049 D57 1.16864 -0.00000 -0.00211 -0.00100 -0.00312 1.16552 D58 -0.92384 0.00001 -0.00160 -0.00155 -0.00317 -0.92701 D59 1.15013 -0.00003 -0.00229 -0.00149 -0.00377 1.14636 D60 -2.97779 -0.00000 -0.00219 -0.00083 -0.00302 -2.98081 D61 0.47402 -0.00005 0.00190 0.00050 0.00242 0.47644 D62 2.56559 -0.00002 0.00237 0.00086 0.00324 2.56883 D63 -1.57994 -0.00006 0.00250 0.00040 0.00291 -1.57704 D64 2.60107 0.00007 0.00253 0.00060 0.00314 2.60420 D65 -1.59055 0.00009 0.00300 0.00096 0.00396 -1.58659 D66 0.54710 0.00005 0.00313 0.00050 0.00363 0.55073 D67 -1.59467 0.00004 0.00250 0.00049 0.00300 -1.59167 D68 0.49690 0.00006 0.00297 0.00085 0.00383 0.50072 D69 2.63455 0.00002 0.00310 0.00039 0.00349 2.63804 D70 -1.46053 0.00007 0.00129 0.00183 0.00312 -1.45741 D71 0.52863 -0.00002 0.00104 0.00131 0.00236 0.53099 D72 2.63449 0.00007 0.00134 0.00154 0.00289 2.63737 D73 2.69554 0.00000 0.00187 0.00121 0.00307 2.69861 D74 -1.59848 -0.00008 0.00162 0.00069 0.00231 -1.59617 D75 0.50738 0.00000 0.00192 0.00092 0.00284 0.51021 D76 0.56389 0.00003 0.00185 0.00082 0.00267 0.56656 D77 2.55305 -0.00005 0.00160 0.00030 0.00191 2.55496 D78 -1.62428 0.00003 0.00190 0.00053 0.00244 -1.62184 D79 1.45547 -0.00000 -0.00223 -0.00093 -0.00317 1.45230 D80 -0.64604 -0.00002 -0.00268 -0.00111 -0.00379 -0.64983 D81 -2.77947 -0.00002 -0.00271 -0.00125 -0.00394 -2.78342 D82 -0.59482 -0.00002 -0.00180 -0.00110 -0.00291 -0.59773 D83 -2.69633 -0.00003 -0.00225 -0.00127 -0.00353 -2.69986 D84 1.45342 -0.00003 -0.00228 -0.00141 -0.00369 1.44973 D85 -2.69759 -0.00004 -0.00187 -0.00142 -0.00330 -2.70089 D86 1.48409 -0.00005 -0.00232 -0.00159 -0.00392 1.48017 D87 -0.64935 -0.00005 -0.00235 -0.00173 -0.00408 -0.65342 D88 -0.00704 0.00000 0.00040 -0.00049 -0.00009 -0.00713 D89 3.13742 -0.00003 -0.00038 -0.00049 -0.00087 3.13655 D90 3.13428 0.00002 0.00081 -0.00027 0.00054 3.13483 D91 -0.00444 -0.00001 0.00003 -0.00026 -0.00023 -0.00467 D92 0.01156 -0.00002 -0.00050 -0.00046 -0.00096 0.01061 D93 -3.13232 0.00000 0.00012 -0.00046 -0.00034 -3.13266 D94 -3.13863 -0.00003 -0.00037 -0.00048 -0.00085 -3.13948 D95 0.00067 -0.00000 0.00025 -0.00049 -0.00023 0.00044 Item Value Threshold Converged? Maximum Force 0.000602 0.002500 YES RMS Force 0.000096 0.001667 YES Maximum Displacement 0.045265 0.010000 NO RMS Displacement 0.006471 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.605299 0.000000 3 O 1.608563 2.465533 0.000000 4 O 1.625814 2.503024 2.585466 0.000000 5 O 6.249848 4.804322 7.170170 6.856698 0.000000 6 O 4.449767 2.883023 5.047622 4.777229 3.048226 7 O 1.475004 2.655609 2.585537 2.604017 6.628131 8 N 8.026562 7.478287 8.384179 6.861925 8.916523 9 N 5.930421 4.623075 6.564126 5.614087 4.389783 10 N 7.369967 6.279948 7.716223 6.757575 6.574530 11 N 6.344471 5.959678 7.032624 5.052741 7.741673 12 N 4.937316 4.161732 5.908126 4.088880 5.381049 13 C 2.634436 1.446877 3.852287 3.109208 3.769311 14 C 5.604552 4.114861 6.330772 5.655507 2.962796 15 C 3.908375 2.394462 4.806196 4.494704 2.458435 16 C 5.169904 3.796722 6.251731 5.589064 1.424034 17 C 5.781415 4.413221 6.826992 5.812906 2.369885 18 C 6.903343 6.287663 7.415558 5.790014 7.685388 19 C 5.616012 4.598646 6.338301 4.938178 5.302436 20 C 6.588019 5.678205 7.097180 5.763285 6.526177 21 C 6.971307 5.683514 7.377105 6.619414 5.382325 22 C 5.385475 4.958626 6.297315 4.181993 6.697209 23 H 2.155857 3.319845 3.106634 0.971856 7.554888 24 H 2.169285 2.531307 0.972326 2.777889 7.111535 25 H 6.146188 4.772418 7.019399 6.960717 0.970222 26 H 8.399188 8.020758 8.757462 7.104260 9.727853 27 H 8.589507 7.924778 8.842134 7.538767 9.109948 28 H 2.794003 2.078986 4.192534 3.443209 3.924719 29 H 2.971612 2.080358 4.250293 2.833833 4.237715 30 H 6.482744 4.929652 7.077571 6.652337 2.955454 31 H 4.024279 2.550746 4.710278 4.954831 2.565303 32 H 5.167895 4.032839 6.440173 5.565850 2.087344 33 H 6.858714 5.484108 7.906893 6.881809 2.482939 34 H 5.540546 4.374802 6.713417 5.310028 3.302573 35 H 7.580206 6.187493 7.893212 7.409935 5.334445 36 H 5.231802 5.074495 6.285151 3.902285 7.089563 6 7 8 9 10 6 O 0.000000 7 O 5.438475 0.000000 8 N 6.549279 9.287319 0.000000 9 N 2.359493 7.051573 4.625544 0.000000 10 N 4.360100 8.661809 3.062042 2.264587 0.000000 11 N 5.556802 7.432484 2.323818 4.045691 3.716682 12 N 3.466422 5.927535 4.170231 2.463104 3.592681 13 C 2.438969 3.263745 7.335454 4.045812 6.008454 14 C 1.424173 6.554403 6.051881 1.454290 3.645768 15 C 1.433756 4.564647 7.540458 3.474983 5.620610 16 C 2.374543 5.604122 7.933408 3.665449 5.929669 17 C 2.376789 6.450285 6.732324 2.513542 4.708449 18 C 5.373825 8.120456 1.351836 3.528284 2.555830 19 C 3.142902 6.755295 3.647906 1.386620 2.300989 20 C 4.238137 7.831494 2.418286 2.207920 1.384929 21 C 3.352166 8.196566 4.273996 1.385603 1.308193 22 C 4.712913 6.364393 3.538669 3.566744 4.026425 23 H 5.670105 2.627351 7.381799 6.442754 7.551867 24 H 4.681599 3.414048 7.723767 6.039666 7.004766 25 H 3.480689 6.374162 9.667605 5.164367 7.355432 26 H 7.358368 9.616485 1.008248 5.519897 4.067100 27 H 6.734005 9.905192 1.007872 4.730804 2.784065 28 H 3.381104 2.884278 8.248944 4.999125 7.023907 29 H 2.665705 3.721424 6.454551 3.583988 5.420277 30 H 2.057242 7.425715 6.595983 2.043455 3.850032 31 H 2.048673 4.552214 8.447265 4.342059 6.407695 32 H 3.303793 5.342855 8.438150 4.477073 6.719495 33 H 3.282977 7.470761 7.182326 3.054629 5.044447 34 H 2.884535 6.194072 6.197027 2.607158 4.643398 35 H 3.605982 8.786667 5.186741 2.147693 2.125283 36 H 5.316331 6.024965 4.378963 4.488180 5.113520 11 12 13 14 15 11 N 0.000000 12 N 2.416118 0.000000 13 C 5.655725 3.494950 0.000000 14 C 5.211144 3.148873 3.351865 0.000000 15 C 6.181508 3.878654 1.523348 2.352699 0.000000 16 C 6.537151 4.130890 2.563241 2.387029 1.544724 17 C 5.507341 3.218073 3.220994 1.537724 2.387337 18 C 1.346317 2.819073 6.038209 4.894395 6.272149 19 C 2.682417 1.342513 4.065715 2.563898 4.009606 20 C 2.375333 2.442696 5.350472 3.636444 5.285799 21 C 4.432203 3.524965 5.306437 2.521254 4.652398 22 C 1.340372 1.337568 4.482695 4.450046 5.108130 23 H 5.458406 4.690577 3.805084 6.494940 5.271566 24 H 6.581791 5.583265 3.939481 5.937208 4.720611 25 H 8.422055 6.035023 3.865784 3.720397 2.642719 26 H 2.513288 4.724882 7.913727 6.917637 8.265197 27 H 3.240942 4.778677 7.816322 6.181716 7.854712 28 H 6.416657 4.260830 1.096720 4.196100 2.160531 29 H 4.644793 2.501751 1.094380 3.228010 2.171080 30 H 6.059617 4.159616 4.257809 1.096040 3.021761 31 H 7.170483 4.927740 2.140233 3.144316 1.097616 32 H 6.809269 4.411721 2.661077 3.350762 2.209129 33 H 6.122144 3.994311 4.270924 2.199458 3.339505 34 H 4.721366 2.432189 3.123590 2.170663 2.817652 35 H 5.511305 4.513205 5.838704 2.785467 4.943934 36 H 2.056349 2.058383 4.574803 5.176492 5.450550 16 17 18 19 20 16 C 0.000000 17 C 1.525055 0.000000 18 C 6.641019 5.480163 0.000000 19 C 4.287482 3.154182 2.385579 0.000000 20 C 5.618758 4.416608 1.411040 1.397715 0.000000 21 C 4.888094 3.730449 3.512688 2.206602 2.117047 22 C 5.412176 4.516125 2.304572 2.217244 2.661722 23 H 6.255971 6.510069 6.348722 5.671157 6.473047 24 H 6.217239 6.628306 6.823162 5.841531 6.473396 25 H 1.959486 3.220015 8.420724 6.038493 7.285989 26 H 8.673346 7.504880 2.043442 4.428917 3.322270 27 H 8.248380 7.010390 2.053892 4.005780 2.631370 28 H 2.788250 3.735575 6.931084 4.989625 6.313665 29 H 2.872207 3.028320 5.134506 3.292096 4.581604 30 H 2.907213 2.189419 5.561145 3.377730 4.202451 31 H 2.190759 3.303012 7.217227 4.990480 6.196834 32 H 1.099503 2.194969 7.108003 4.855664 6.236586 33 H 2.178305 1.092249 6.004073 3.801067 4.910998 34 H 2.165586 1.091933 4.897833 2.729875 4.049994 35 H 5.124205 4.077419 4.546918 3.234725 3.174400 36 H 5.724861 5.010481 3.266325 3.205861 3.749301 21 22 23 24 25 21 C 0.000000 22 C 4.354494 0.000000 23 H 7.474077 4.601149 0.000000 24 H 6.718317 5.973482 3.472478 0.000000 25 H 6.161755 7.331831 7.629162 7.051492 0.000000 26 H 5.261396 3.845937 7.512919 8.135019 10.462580 27 H 4.085129 4.354021 8.130607 8.112150 9.879092 28 H 6.305281 5.163685 3.916943 4.509422 3.847966 29 H 4.886423 3.424915 3.498018 4.242480 4.539027 30 H 2.564971 5.423420 7.518667 6.636815 3.727153 31 H 5.378481 6.127753 5.724541 4.686030 2.374241 32 H 5.776080 5.578824 6.090360 6.553913 2.359839 33 H 4.038540 5.222523 7.553320 7.699626 3.432171 34 H 3.919616 3.641694 5.918922 6.550935 4.065283 35 H 1.082983 5.418041 8.302222 7.215916 6.091743 36 H 5.390310 1.087905 4.104859 6.110251 7.652180 26 27 28 29 30 26 H 0.000000 27 H 1.749513 0.000000 28 H 8.775191 8.783944 0.000000 29 H 6.984392 7.011354 1.798555 0.000000 30 H 7.524098 6.571675 5.054440 4.273455 0.000000 31 H 9.186393 8.710220 2.518309 3.057134 3.546568 32 H 9.096983 8.854800 2.472030 2.925432 3.957737 33 H 7.977853 7.389943 4.681877 4.085672 2.406309 34 H 6.876383 6.609585 3.600046 2.591912 3.045316 35 H 6.190410 4.854039 6.818543 5.584165 2.379718 36 H 4.494227 5.272310 5.062937 3.494718 6.208988 31 32 33 34 35 31 H 0.000000 32 H 2.779470 0.000000 33 H 4.120787 2.718203 0.000000 34 H 3.867305 2.419960 1.784425 0.000000 35 H 5.511674 6.109112 4.228231 4.512186 0.000000 36 H 6.451202 5.690182 5.739240 4.034684 6.437936 36 36 H 0.000000 Framework group C1[X(C10H14N5O6P)] Deg. of freedom 102 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.313170 -1.578344 0.232797 2 8 0 -2.475178 -0.256523 0.589928 3 8 0 -3.584570 -2.151566 1.711050 4 8 0 -2.163358 -2.527282 -0.415832 5 8 0 -1.170857 4.257203 -0.413333 6 8 0 -0.369220 1.671721 0.988217 7 8 0 -4.529414 -1.454202 -0.592416 8 7 0 4.665808 -2.450881 0.249496 9 7 0 1.895545 1.246082 0.481384 10 7 0 3.738196 0.253421 1.346032 11 7 0 2.829006 -2.327938 -1.168662 12 7 0 1.286145 -0.468608 -1.178542 13 6 0 -1.975927 0.575537 -0.483328 14 6 0 0.811465 2.212339 0.403421 15 6 0 -1.502904 1.884180 0.136584 16 6 0 -1.049981 2.927551 -0.908600 17 6 0 0.441543 2.633032 -1.028630 18 6 0 3.574255 -1.784185 -0.188097 19 6 0 2.045201 0.046900 -0.198528 20 6 0 3.190982 -0.536965 0.349098 21 6 0 2.935499 1.285183 1.396187 22 6 0 1.752652 -1.651508 -1.593519 23 1 0 -2.567435 -3.139875 -1.052979 24 1 0 -2.784122 -2.131093 2.262667 25 1 0 -2.107478 4.430703 -0.229024 26 1 0 4.888319 -3.348657 -0.151816 27 1 0 5.228179 -2.072061 0.995177 28 1 0 -2.791200 0.768231 -1.191137 29 1 0 -1.151780 0.058141 -0.984078 30 1 0 1.138135 3.071715 1.000131 31 1 0 -2.311473 2.283104 0.762553 32 1 0 -1.579453 2.814624 -1.865581 33 1 0 0.999205 3.511175 -1.361626 34 1 0 0.615332 1.805731 -1.719779 35 1 0 3.040009 2.124804 2.072180 36 1 0 1.182484 -2.133106 -2.385042 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3252780 0.1882860 0.1361066 362 basis functions, 696 primitive gaussians, 362 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2096.0625350373 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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) 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) 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) = -1456.02641905 A.U. after 9 cycles Convg = 0.8633D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000265316 RMS 0.000051989 Step number 16 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.62D+00 RLast= 2.58D-02 DXMaxT set to 5.75D-01 Eigenvalues --- 0.00275 0.00353 0.00472 0.00750 0.01276 Eigenvalues --- 0.01427 0.01944 0.02124 0.02196 0.02232 Eigenvalues --- 0.02335 0.02351 0.02371 0.02402 0.02806 Eigenvalues --- 0.02864 0.03028 0.03315 0.04109 0.04304 Eigenvalues --- 0.04749 0.04867 0.05153 0.05397 0.05436 Eigenvalues --- 0.05533 0.05642 0.05763 0.05914 0.06008 Eigenvalues --- 0.06242 0.06630 0.06996 0.07707 0.07963 Eigenvalues --- 0.09069 0.11559 0.11822 0.13890 0.14205 Eigenvalues --- 0.14405 0.14573 0.15697 0.15979 0.15999 Eigenvalues --- 0.16000 0.16010 0.16022 0.16112 0.16470 Eigenvalues --- 0.16928 0.19089 0.21131 0.21446 0.21985 Eigenvalues --- 0.22087 0.23262 0.23831 0.24167 0.24830 Eigenvalues --- 0.25003 0.25067 0.25253 0.25764 0.27235 Eigenvalues --- 0.27849 0.28328 0.29905 0.33913 0.34089 Eigenvalues --- 0.34205 0.34268 0.34324 0.34481 0.34542 Eigenvalues --- 0.38090 0.39082 0.39742 0.41183 0.41382 Eigenvalues --- 0.43433 0.44047 0.44759 0.46898 0.49644 Eigenvalues --- 0.50236 0.50966 0.51162 0.51910 0.53080 Eigenvalues --- 0.53693 0.55883 0.56137 0.61091 0.62336 Eigenvalues --- 0.62764 0.65253 0.76972 0.78053 0.93192 Eigenvalues --- 0.99576 1.009611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.199 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.01329 -0.76004 -0.25841 -0.05873 0.03783 DIIS coeff's: -0.00368 0.04263 -0.01288 Cosine: 0.661 > 0.500 Length: 1.535 GDIIS step was calculated using 8 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.01312595 RMS(Int)= 0.00007190 Iteration 2 RMS(Cart)= 0.00010756 RMS(Int)= 0.00001183 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001183 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03358 -0.00024 -0.00019 0.00000 -0.00019 3.03339 R2 3.03974 -0.00025 -0.00004 -0.00001 -0.00004 3.03970 R3 3.07234 -0.00016 -0.00026 0.00001 -0.00025 3.07209 R4 2.78735 -0.00012 -0.00027 -0.00008 -0.00036 2.78700 R5 2.73420 -0.00012 -0.00041 0.00007 -0.00034 2.73386 R6 1.83743 -0.00027 -0.00085 -0.00016 -0.00101 1.83642 R7 1.83654 -0.00023 -0.00101 -0.00010 -0.00111 1.83543 R8 2.69103 0.00008 -0.00032 0.00012 -0.00020 2.69084 R9 1.83345 -0.00000 -0.00006 0.00005 -0.00000 1.83345 R10 2.69130 0.00012 -0.00031 0.00002 -0.00030 2.69100 R11 2.70941 0.00005 0.00031 0.00008 0.00038 2.70979 R12 2.55460 0.00004 -0.00031 0.00010 -0.00020 2.55440 R13 1.90531 -0.00002 -0.00049 0.00007 -0.00042 1.90490 R14 1.90460 -0.00002 -0.00046 0.00006 -0.00040 1.90420 R15 2.74821 -0.00003 0.00070 -0.00005 0.00065 2.74886 R16 2.62033 -0.00001 -0.00088 -0.00002 -0.00090 2.61944 R17 2.61841 -0.00006 -0.00060 -0.00008 -0.00067 2.61774 R18 2.61714 -0.00014 -0.00062 -0.00020 -0.00082 2.61631 R19 2.47213 -0.00000 0.00043 -0.00000 0.00043 2.47255 R20 2.54417 -0.00003 0.00009 -0.00008 0.00001 2.54418 R21 2.53294 0.00001 0.00011 0.00003 0.00014 2.53307 R22 2.53698 0.00006 0.00014 0.00012 0.00026 2.53724 R23 2.52764 -0.00000 -0.00009 0.00003 -0.00006 2.52758 R24 2.87871 0.00003 0.00047 -0.00018 0.00030 2.87901 R25 2.07250 -0.00000 0.00002 -0.00004 -0.00003 2.07247 R26 2.06808 -0.00002 -0.00011 -0.00003 -0.00014 2.06794 R27 2.90588 0.00000 0.00019 -0.00020 -0.00001 2.90587 R28 2.07122 -0.00001 -0.00007 0.00004 -0.00003 2.07118 R29 2.91911 -0.00004 -0.00013 -0.00015 -0.00027 2.91883 R30 2.07419 0.00000 -0.00020 0.00004 -0.00016 2.07403 R31 2.88194 -0.00001 0.00004 -0.00007 -0.00002 2.88191 R32 2.07776 -0.00001 0.00007 -0.00002 0.00005 2.07781 R33 2.06405 -0.00001 -0.00006 -0.00001 -0.00007 2.06398 R34 2.06345 0.00001 0.00016 -0.00002 0.00014 2.06359 R35 2.66648 0.00004 0.00002 0.00008 0.00010 2.66658 R36 2.64130 0.00005 0.00031 0.00010 0.00041 2.64171 R37 2.04654 -0.00001 -0.00045 0.00005 -0.00039 2.04615 R38 2.05584 0.00000 -0.00056 0.00011 -0.00044 2.05540 A1 1.74879 -0.00001 0.00023 -0.00018 0.00005 1.74884 A2 1.77233 0.00001 0.00060 -0.00009 0.00051 1.77284 A3 2.07785 0.00004 -0.00013 0.00019 0.00006 2.07791 A4 1.85247 0.00001 -0.00020 0.00022 0.00002 1.85250 A5 1.98779 -0.00001 -0.00011 0.00020 0.00009 1.98788 A6 1.99224 -0.00003 -0.00030 -0.00033 -0.00063 1.99161 A7 2.08131 -0.00003 -0.00109 -0.00012 -0.00121 2.08010 A8 1.95515 -0.00004 -0.00003 -0.00025 -0.00027 1.95488 A9 1.91284 -0.00003 -0.00006 -0.00018 -0.00023 1.91261 A10 1.89124 0.00002 0.00008 0.00014 0.00022 1.89146 A11 1.93411 -0.00002 0.00021 -0.00022 -0.00011 1.93399 A12 2.08116 0.00000 0.00001 -0.00008 -0.00010 2.08106 A13 2.09980 -0.00001 0.00000 -0.00015 -0.00018 2.09962 A14 2.10136 -0.00000 -0.00023 -0.00010 -0.00037 2.10100 A15 2.25077 0.00002 0.00011 0.00030 0.00039 2.25116 A16 2.18478 0.00003 0.00006 0.00017 0.00021 2.18499 A17 1.84121 -0.00004 0.00040 -0.00012 0.00027 1.84148 A18 1.80829 0.00001 0.00015 -0.00007 0.00008 1.80837 A19 2.06184 -0.00000 0.00012 -0.00003 0.00010 2.06194 A20 1.94858 0.00002 0.00032 0.00004 0.00036 1.94894 A21 1.87476 -0.00001 0.00039 -0.00003 0.00036 1.87512 A22 1.89998 0.00002 0.00015 0.00050 0.00065 1.90062 A23 1.90433 -0.00001 -0.00049 -0.00016 -0.00065 1.90368 A24 1.92040 -0.00002 -0.00019 -0.00064 -0.00083 1.91957 A25 1.93746 0.00002 -0.00018 0.00026 0.00007 1.93753 A26 1.92578 0.00001 0.00033 0.00009 0.00041 1.92619 A27 1.92172 -0.00003 0.00083 -0.00054 0.00031 1.92203 A28 1.86170 -0.00001 -0.00008 0.00002 -0.00011 1.86159 A29 1.89776 0.00000 -0.00031 0.00015 -0.00014 1.89762 A30 1.99437 0.00011 0.00042 0.00024 0.00068 1.99505 A31 1.84377 -0.00002 -0.00064 0.00047 -0.00019 1.84358 A32 1.94357 -0.00006 -0.00023 -0.00035 -0.00057 1.94300 A33 1.93901 -0.00000 0.00063 -0.00021 0.00043 1.93944 A34 1.84434 -0.00001 -0.00057 0.00005 -0.00055 1.84380 A35 1.87296 0.00002 -0.00070 0.00044 -0.00025 1.87272 A36 1.97789 0.00002 -0.00043 0.00010 -0.00031 1.97758 A37 1.89184 -0.00002 0.00018 -0.00028 -0.00011 1.89173 A38 1.93519 -0.00000 0.00086 -0.00007 0.00079 1.93598 A39 1.95031 -0.00003 0.00033 -0.00055 -0.00022 1.95009 A40 1.86577 -0.00004 -0.00034 0.00018 -0.00015 1.86561 A41 1.93664 0.00002 -0.00006 -0.00001 -0.00008 1.93656 A42 1.78193 0.00006 -0.00027 -0.00005 -0.00034 1.78159 A43 1.95880 -0.00002 0.00006 0.00014 0.00022 1.95902 A44 1.96344 0.00001 0.00025 0.00028 0.00054 1.96398 A45 1.78730 -0.00000 -0.00021 -0.00025 -0.00050 1.78680 A46 1.96173 0.00000 0.00040 0.00010 0.00053 1.96226 A47 1.92186 -0.00001 -0.00017 -0.00020 -0.00037 1.92149 A48 1.94773 0.00002 0.00095 -0.00001 0.00095 1.94868 A49 1.93028 -0.00000 -0.00038 0.00024 -0.00013 1.93015 A50 1.91230 -0.00000 -0.00057 0.00010 -0.00048 1.91181 A51 2.07549 -0.00002 0.00009 -0.00010 -0.00000 2.07549 A52 2.13177 -0.00001 0.00001 -0.00005 -0.00004 2.13173 A53 2.07592 0.00003 -0.00011 0.00015 0.00004 2.07596 A54 2.25106 0.00002 0.00037 -0.00001 0.00036 2.25142 A55 1.83136 0.00001 0.00001 0.00002 0.00004 1.83139 A56 2.20073 -0.00003 -0.00037 -0.00001 -0.00038 2.20035 A57 2.30659 0.00003 0.00001 0.00009 0.00010 2.30669 A58 1.94716 -0.00001 -0.00021 0.00003 -0.00018 1.94698 A59 2.02944 -0.00002 0.00020 -0.00012 0.00007 2.02951 A60 1.99650 0.00004 -0.00036 0.00016 -0.00019 1.99630 A61 2.10182 -0.00003 0.00074 -0.00017 0.00056 2.10238 A62 2.18484 -0.00001 -0.00038 0.00002 -0.00036 2.18448 A63 2.24983 0.00000 -0.00016 -0.00002 -0.00018 2.24964 A64 2.01316 -0.00002 0.00013 -0.00012 0.00000 2.01316 A65 2.02020 0.00002 0.00004 0.00014 0.00018 2.02038 D1 3.11139 -0.00007 -0.00182 -0.00237 -0.00419 3.10720 D2 1.20956 -0.00007 -0.00183 -0.00253 -0.00436 1.20521 D3 -0.99367 -0.00007 -0.00185 -0.00214 -0.00399 -0.99766 D4 -0.79386 0.00011 0.00367 0.00414 0.00781 -0.78605 D5 1.04388 0.00012 0.00434 0.00404 0.00837 1.05226 D6 -3.03254 0.00008 0.00372 0.00392 0.00764 -3.02490 D7 -2.65247 0.00000 0.00261 0.00163 0.00425 -2.64822 D8 1.81008 0.00001 0.00221 0.00180 0.00401 1.81409 D9 -0.39398 0.00004 0.00271 0.00160 0.00430 -0.38968 D10 2.92889 -0.00011 -0.00797 -0.00860 -0.01657 2.91231 D11 0.85000 -0.00008 -0.00805 -0.00809 -0.01614 0.83386 D12 -1.25259 -0.00009 -0.00825 -0.00840 -0.01664 -1.26923 D13 -1.09028 0.00001 0.00097 -0.00053 0.00042 -1.08986 D14 -3.02612 -0.00003 0.00131 -0.00031 0.00101 -3.02512 D15 1.11031 -0.00003 0.00126 -0.00077 0.00049 1.11080 D16 -2.31962 -0.00011 0.00057 -0.00117 -0.00059 -2.32021 D17 -0.14657 0.00000 0.00155 -0.00120 0.00036 -0.14622 D18 1.95127 -0.00007 0.00107 -0.00152 -0.00046 1.95081 D19 1.90799 0.00004 -0.00295 0.00077 -0.00218 1.90581 D20 -0.24402 0.00002 -0.00243 0.00074 -0.00170 -0.24571 D21 -2.30997 0.00002 -0.00280 0.00058 -0.00222 -2.31218 D22 -0.02294 -0.00005 -0.00261 -0.00406 -0.00666 -0.02960 D23 3.11902 -0.00005 -0.00203 -0.00363 -0.00567 3.11335 D24 -3.12017 0.00007 0.00357 0.00415 0.00771 -3.11245 D25 0.02180 0.00007 0.00414 0.00457 0.00871 0.03050 D26 1.21608 0.00003 0.00348 0.00013 0.00360 1.21967 D27 -0.87843 -0.00001 0.00269 0.00034 0.00305 -0.87538 D28 -3.02096 0.00001 0.00317 0.00030 0.00348 -3.01748 D29 -1.78584 -0.00000 -0.00268 -0.00352 -0.00622 -1.79206 D30 2.40285 -0.00004 -0.00347 -0.00331 -0.00677 2.39608 D31 0.26031 -0.00002 -0.00299 -0.00336 -0.00634 0.25397 D32 0.10817 -0.00002 -0.00515 -0.00360 -0.00875 0.09942 D33 -3.04225 -0.00002 -0.00466 -0.00314 -0.00779 -3.05004 D34 3.13140 0.00001 0.00006 -0.00049 -0.00044 3.13096 D35 -0.01902 0.00001 0.00055 -0.00003 0.00052 -0.01850 D36 3.05226 -0.00000 0.00502 0.00226 0.00729 3.05956 D37 -0.09726 0.00003 0.00464 0.00334 0.00799 -0.08927 D38 0.02325 -0.00003 0.00008 -0.00071 -0.00063 0.02262 D39 -3.12627 0.00000 -0.00030 0.00037 0.00007 -3.12621 D40 -3.13663 -0.00001 0.00081 -0.00016 0.00065 -3.13598 D41 0.00295 -0.00003 0.00105 -0.00111 -0.00006 0.00289 D42 -0.01622 0.00004 -0.00068 0.00111 0.00043 -0.01579 D43 3.13374 0.00000 -0.00028 -0.00003 -0.00031 3.13343 D44 -3.13792 0.00000 0.00068 0.00039 0.00107 -3.13685 D45 0.00331 0.00000 0.00013 -0.00002 0.00011 0.00342 D46 0.00282 -0.00001 0.00003 -0.00043 -0.00040 0.00242 D47 -3.13939 -0.00000 0.00045 -0.00081 -0.00035 -3.13974 D48 3.13575 -0.00001 0.00106 -0.00016 0.00090 3.13665 D49 0.00472 -0.00001 0.00047 -0.00072 -0.00025 0.00447 D50 -0.00663 0.00001 -0.00032 0.00077 0.00045 -0.00618 D51 3.13558 0.00000 -0.00074 0.00114 0.00040 3.13599 D52 1.15359 -0.00000 -0.00329 0.00093 -0.00235 1.15124 D53 -3.05623 -0.00000 -0.00386 0.00092 -0.00295 -3.05918 D54 -0.90021 -0.00001 -0.00291 0.00068 -0.00223 -0.90244 D55 -3.06386 0.00000 -0.00299 0.00115 -0.00182 -3.06568 D56 -0.99049 0.00000 -0.00356 0.00114 -0.00243 -0.99292 D57 1.16552 -0.00000 -0.00261 0.00091 -0.00170 1.16382 D58 -0.92701 0.00001 -0.00283 0.00099 -0.00182 -0.92883 D59 1.14636 0.00001 -0.00340 0.00098 -0.00243 1.14393 D60 -2.98081 0.00000 -0.00245 0.00075 -0.00170 -2.98252 D61 0.47644 -0.00003 -0.00001 0.00113 0.00111 0.47755 D62 2.56883 -0.00000 0.00119 0.00102 0.00220 2.57103 D63 -1.57704 -0.00002 0.00061 0.00107 0.00168 -1.57535 D64 2.60420 -0.00000 0.00124 0.00061 0.00185 2.60605 D65 -1.58659 0.00002 0.00245 0.00050 0.00294 -1.58364 D66 0.55073 0.00001 0.00187 0.00056 0.00242 0.55315 D67 -1.59167 0.00001 0.00053 0.00113 0.00166 -1.59001 D68 0.50072 0.00003 0.00174 0.00102 0.00276 0.50348 D69 2.63804 0.00002 0.00115 0.00107 0.00223 2.64028 D70 -1.45741 0.00001 0.00270 0.00007 0.00278 -1.45463 D71 0.53099 -0.00002 0.00231 0.00003 0.00234 0.53333 D72 2.63737 0.00002 0.00247 0.00041 0.00288 2.64025 D73 2.69861 0.00001 0.00257 0.00023 0.00280 2.70142 D74 -1.59617 -0.00002 0.00217 0.00019 0.00236 -1.59381 D75 0.51021 0.00002 0.00234 0.00057 0.00290 0.51312 D76 0.56656 0.00002 0.00200 0.00058 0.00258 0.56914 D77 2.55496 -0.00001 0.00160 0.00054 0.00213 2.55710 D78 -1.62184 0.00003 0.00177 0.00092 0.00268 -1.61916 D79 1.45230 -0.00001 -0.00133 -0.00122 -0.00255 1.44975 D80 -0.64983 -0.00002 -0.00215 -0.00120 -0.00335 -0.65317 D81 -2.78342 -0.00003 -0.00181 -0.00148 -0.00330 -2.78671 D82 -0.59773 0.00001 -0.00145 -0.00066 -0.00209 -0.59982 D83 -2.69986 -0.00000 -0.00227 -0.00063 -0.00289 -2.70275 D84 1.44973 -0.00001 -0.00192 -0.00092 -0.00284 1.44689 D85 -2.70089 -0.00001 -0.00149 -0.00094 -0.00242 -2.70330 D86 1.48017 -0.00002 -0.00230 -0.00091 -0.00321 1.47696 D87 -0.65342 -0.00002 -0.00196 -0.00120 -0.00316 -0.65659 D88 -0.00713 -0.00002 -0.00031 -0.00137 -0.00168 -0.00882 D89 3.13655 -0.00000 -0.00057 -0.00038 -0.00095 3.13560 D90 3.13483 -0.00001 0.00026 -0.00095 -0.00069 3.13414 D91 -0.00467 0.00000 0.00001 0.00004 0.00005 -0.00462 D92 0.01061 0.00001 -0.00102 0.00071 -0.00031 0.01030 D93 -3.13266 -0.00000 -0.00082 -0.00008 -0.00089 -3.13355 D94 -3.13948 0.00002 -0.00054 0.00116 0.00062 -3.13886 D95 0.00044 0.00000 -0.00034 0.00037 0.00004 0.00048 Item Value Threshold Converged? Maximum Force 0.000265 0.002500 YES RMS Force 0.000052 0.001667 YES Maximum Displacement 0.103244 0.010000 NO RMS Displacement 0.013114 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.605200 0.000000 3 O 1.608539 2.465488 0.000000 4 O 1.625679 2.503359 2.585363 0.000000 5 O 6.245687 4.805286 7.171090 6.856744 0.000000 6 O 4.453186 2.882615 5.049204 4.794988 3.045798 7 O 1.474815 2.655410 2.585441 2.603217 6.615123 8 N 8.056078 7.485898 8.398987 6.913082 8.914859 9 N 5.938467 4.620391 6.563817 5.639851 4.388010 10 N 7.390687 6.284784 7.727056 6.801508 6.571148 11 N 6.366453 5.961725 7.037086 5.089756 7.742375 12 N 4.945571 4.156210 5.902399 4.106795 5.382908 13 C 2.633264 1.446697 3.851596 3.105822 3.769541 14 C 5.608013 4.112846 6.330878 5.672685 2.960339 15 C 3.906160 2.394761 4.806569 4.498482 2.458049 16 C 5.166904 3.796719 6.251516 5.588408 1.423929 17 C 5.781121 4.410415 6.825023 5.818418 2.369660 18 C 6.928119 6.292341 7.424999 5.834902 7.684575 19 C 5.629118 4.597412 6.339211 4.968136 5.301768 20 C 6.609049 5.681959 7.105437 5.805353 6.524569 21 C 6.985574 5.685432 7.383677 6.655403 5.378362 22 C 5.399994 4.956238 6.294750 4.206032 6.699101 23 H 2.155159 3.318616 3.107792 0.971268 7.548489 24 H 2.168693 2.527809 0.971791 2.781081 7.113213 25 H 6.140508 4.774805 7.021202 6.957949 0.970220 26 H 8.427432 8.026325 8.769133 7.152539 9.726620 27 H 8.616625 7.930771 8.855223 7.589509 9.107509 28 H 2.786775 2.079287 4.190395 3.426274 3.925546 29 H 2.977400 2.079680 4.250469 2.837595 4.236448 30 H 6.485893 4.928713 7.079298 6.670990 2.950978 31 H 4.017895 2.552045 4.710881 4.955259 2.566352 32 H 5.163908 4.033664 6.439818 5.558489 2.087219 33 H 6.858026 5.481955 7.905477 6.886122 2.484737 34 H 5.539042 4.368568 6.707635 5.311627 3.302865 35 H 7.592522 6.189450 7.900110 7.444541 5.329634 36 H 5.242660 5.069853 6.278191 3.914006 7.092680 6 7 8 9 10 6 O 0.000000 7 O 5.435733 0.000000 8 N 6.555428 9.326515 0.000000 9 N 2.359903 7.059973 4.625305 0.000000 10 N 4.365045 8.683624 3.061826 2.264332 0.000000 11 N 5.560639 7.469026 2.323728 4.045500 3.716350 12 N 3.466838 5.947050 4.170090 2.463008 3.592363 13 C 2.439625 3.263894 7.343390 4.045964 6.013653 14 C 1.424016 6.554404 6.052468 1.454634 3.646248 15 C 1.433957 4.556113 7.546469 3.475695 5.624782 16 C 2.374093 5.596493 7.935196 3.666197 5.929981 17 C 2.376564 6.449126 6.730230 2.514371 4.706495 18 C 5.378857 8.154979 1.351728 3.528115 2.555538 19 C 3.144958 6.773995 3.648065 1.386146 2.300668 20 C 4.242855 7.857807 2.418214 2.207746 1.384493 21 C 3.355176 8.209163 4.274034 1.385248 1.308419 22 C 4.714949 6.394553 3.538681 3.566667 4.026210 23 H 5.685398 2.625248 7.448095 6.471369 7.602658 24 H 4.682972 3.413016 7.730136 6.035467 7.011643 25 H 3.477927 6.357012 9.667734 5.162533 7.353009 26 H 7.363267 9.657458 1.008028 5.519369 4.066551 27 H 6.739157 9.939788 1.007660 4.730490 2.783936 28 H 3.381306 2.878798 8.257524 5.000025 7.029013 29 H 2.667216 3.734020 6.463007 3.584720 5.425895 30 H 2.056990 7.422255 6.595523 2.043595 3.849589 31 H 2.048602 4.533780 8.453986 4.342662 6.412545 32 H 3.304184 5.336368 8.441987 4.479345 6.721135 33 H 3.283468 7.468528 7.175044 3.054509 5.038650 34 H 2.883300 6.196663 6.195034 2.608454 4.642008 35 H 3.608378 8.794318 5.186358 2.147538 2.125110 36 H 5.317404 6.056618 4.378746 4.487964 5.113074 11 12 13 14 15 11 N 0.000000 12 N 2.416048 0.000000 13 C 5.660966 3.494988 0.000000 14 C 5.211645 3.149177 3.351102 0.000000 15 C 6.185881 3.880014 1.523506 2.352644 0.000000 16 C 6.540182 4.134315 2.562989 2.386538 1.544580 17 C 5.507005 3.219961 3.218875 1.537718 2.386887 18 C 1.346322 2.819044 6.044611 4.895000 6.277225 19 C 2.682712 1.342651 4.067920 2.564023 4.011929 20 C 2.375411 2.442773 5.355862 3.637037 5.290236 21 C 4.432087 3.524718 5.309223 2.521386 4.654727 22 C 1.340445 1.337535 4.485280 4.450474 5.110989 23 H 5.511442 4.716903 3.799225 6.511233 5.270795 24 H 6.575098 5.568294 3.935362 5.935717 4.720769 25 H 8.424207 6.037359 3.867001 3.717852 2.642289 26 H 2.513074 4.724534 7.920615 6.917890 8.270340 27 H 3.240539 4.778306 7.822965 6.182146 7.859694 28 H 6.423564 4.263286 1.096706 4.195630 2.160053 29 H 4.651003 2.502477 1.094306 3.227095 2.171216 30 H 6.059478 4.159800 4.257169 1.096023 3.021428 31 H 7.174717 4.928348 2.140226 3.144775 1.097531 32 H 6.815078 4.418122 2.661634 3.351063 2.209179 33 H 6.118073 3.994587 4.269000 2.199797 3.340019 34 H 4.720880 2.434262 3.118880 2.170447 2.815604 35 H 5.510938 4.512948 5.840958 2.785736 4.945735 36 H 2.056225 2.058280 4.576112 5.176755 5.452724 16 17 18 19 20 16 C 0.000000 17 C 1.525043 0.000000 18 C 6.643223 5.478968 0.000000 19 C 4.289289 3.154247 2.385861 0.000000 20 C 5.620338 4.415435 1.411094 1.397930 0.000000 21 C 4.887643 3.729000 3.512673 2.206168 2.116938 22 C 5.415730 4.517003 2.304706 2.217599 2.661953 23 H 6.250347 6.513747 6.406914 5.707495 6.523916 24 H 6.215982 6.623683 6.823694 5.835500 6.474982 25 H 1.959541 3.219872 8.421381 6.038429 7.285500 26 H 8.675331 7.503270 2.043105 4.428845 3.321931 27 H 8.249603 7.008586 2.053519 4.005707 2.631098 28 H 2.788276 3.734236 6.938382 4.992936 6.319541 29 H 2.870839 3.024680 5.141734 3.295183 4.587751 30 H 2.905457 2.188993 5.560881 3.377370 4.202146 31 H 2.191140 3.303446 7.222548 4.992500 6.201502 32 H 1.099528 2.195357 7.112464 4.859644 6.240065 33 H 2.178944 1.092212 5.998534 3.798728 4.905955 34 H 2.165538 1.092006 4.896703 2.730231 4.049107 35 H 5.123157 4.076245 4.546558 3.234204 3.173972 36 H 5.729017 5.011935 3.266215 3.206009 3.749296 21 22 23 24 25 21 C 0.000000 22 C 4.354401 0.000000 23 H 7.513809 4.639039 0.000000 24 H 6.722421 5.959621 3.477680 0.000000 25 H 6.158192 7.334777 7.618477 7.055028 0.000000 26 H 5.261092 3.845785 7.579047 8.136827 10.463019 27 H 4.085212 4.353750 8.195304 8.118080 9.878021 28 H 6.307955 5.168560 3.894968 4.504346 3.849820 29 H 4.889639 3.428485 3.502799 4.236587 4.538910 30 H 2.564373 5.423518 7.535549 6.638814 3.722403 31 H 5.381300 6.130027 5.718364 4.689319 2.374752 32 H 5.776757 5.585486 6.077126 6.551689 2.360041 33 H 4.034671 5.220832 7.555225 7.695943 3.433913 34 H 3.918944 3.642383 5.920873 6.540488 4.065601 35 H 1.082775 5.417820 8.339136 7.222299 6.086955 36 H 5.390002 1.087670 4.132958 6.090846 7.656400 26 27 28 29 30 26 H 0.000000 27 H 1.748953 0.000000 28 H 8.783219 8.791118 0.000000 29 H 6.992038 7.018692 1.798740 0.000000 30 H 7.523438 6.571184 5.053561 4.272593 0.000000 31 H 9.191927 8.715784 2.516949 3.057182 3.547131 32 H 9.101413 8.857977 2.472830 2.925120 3.956282 33 H 7.971531 7.383551 4.680615 4.081278 2.406805 34 H 6.874994 6.608242 3.596848 2.585294 3.045234 35 H 6.189679 4.853687 6.820415 5.586717 2.379441 36 H 4.493928 5.271778 5.067311 3.496699 6.209062 31 32 33 34 35 31 H 0.000000 32 H 2.779027 0.000000 33 H 4.122962 2.718074 0.000000 34 H 3.865781 2.421203 1.784149 0.000000 35 H 5.514181 6.108780 4.225407 4.511881 0.000000 36 H 6.452591 5.697945 5.738657 4.035850 6.437537 36 36 H 0.000000 Framework group C1[X(C10H14N5O6P)] Deg. of freedom 102 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.327095 -1.569574 0.234667 2 8 0 -2.470300 -0.259870 0.591379 3 8 0 -3.583807 -2.153020 1.711518 4 8 0 -2.197309 -2.525107 -0.438662 5 8 0 -1.164060 4.253303 -0.416481 6 8 0 -0.366856 1.670866 0.987930 7 8 0 -4.553138 -1.425581 -0.572281 8 7 0 4.681268 -2.445002 0.246507 9 7 0 1.897969 1.241593 0.482527 10 7 0 3.748104 0.258018 1.340886 11 7 0 2.837018 -2.332962 -1.162712 12 7 0 1.287567 -0.479201 -1.170556 13 6 0 -1.973742 0.572344 -0.482764 14 6 0 0.814105 2.208330 0.401172 15 6 0 -1.500595 1.881829 0.135660 16 6 0 -1.046779 2.923151 -0.910966 17 6 0 0.443975 2.625197 -1.031937 18 6 0 3.584853 -1.783906 -0.187077 19 6 0 2.049215 0.042040 -0.195409 20 6 0 3.199722 -0.536500 0.348496 21 6 0 2.941696 1.287113 1.392183 22 6 0 1.756357 -1.661462 -1.584675 23 1 0 -2.616617 -3.124550 -1.077576 24 1 0 -2.777458 -2.139250 2.253726 25 1 0 -2.099947 4.429049 -0.230593 26 1 0 4.902189 -3.345159 -0.149764 27 1 0 5.241773 -2.065374 0.992895 28 1 0 -2.790097 0.764948 -1.189327 29 1 0 -1.150102 0.055111 -0.984354 30 1 0 1.141404 3.069549 0.994843 31 1 0 -2.309154 2.281424 0.761065 32 1 0 -1.577772 2.810831 -1.867205 33 1 0 1.003774 3.500343 -1.369091 34 1 0 0.615022 1.794828 -1.720201 35 1 0 3.046206 2.128219 2.065994 36 1 0 1.184633 -2.147048 -2.372307 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3262978 0.1873510 0.1357163 362 basis functions, 696 primitive gaussians, 362 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2095.3078599147 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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) 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) 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) = -1456.02642774 A.U. after 10 cycles Convg = 0.6523D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000331402 RMS 0.000068132 Step number 17 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.37D+00 RLast= 4.47D-02 DXMaxT set to 5.75D-01 Eigenvalues --- 0.00259 0.00321 0.00371 0.00631 0.01265 Eigenvalues --- 0.01431 0.01926 0.02124 0.02197 0.02233 Eigenvalues --- 0.02345 0.02369 0.02372 0.02412 0.02799 Eigenvalues --- 0.02881 0.03034 0.03331 0.04105 0.04306 Eigenvalues --- 0.04707 0.04858 0.05120 0.05390 0.05446 Eigenvalues --- 0.05506 0.05570 0.05769 0.05877 0.05966 Eigenvalues --- 0.06252 0.06639 0.07005 0.07710 0.08005 Eigenvalues --- 0.09093 0.11563 0.11865 0.13898 0.14202 Eigenvalues --- 0.14399 0.14570 0.15804 0.15970 0.16000 Eigenvalues --- 0.16000 0.16013 0.16033 0.16123 0.16616 Eigenvalues --- 0.16937 0.19183 0.21147 0.21482 0.21981 Eigenvalues --- 0.22085 0.23389 0.23857 0.24268 0.24956 Eigenvalues --- 0.24998 0.25078 0.25349 0.25877 0.27275 Eigenvalues --- 0.27846 0.28401 0.30198 0.33916 0.34102 Eigenvalues --- 0.34207 0.34270 0.34339 0.34483 0.34542 Eigenvalues --- 0.37861 0.39120 0.39795 0.41077 0.41677 Eigenvalues --- 0.43439 0.44054 0.45644 0.46895 0.49991 Eigenvalues --- 0.50498 0.50973 0.51177 0.52143 0.53117 Eigenvalues --- 0.53701 0.56023 0.57992 0.61092 0.62219 Eigenvalues --- 0.63408 0.66524 0.77172 0.88648 0.93186 Eigenvalues --- 0.99898 1.047051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.152 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.83636 -1.00709 0.10302 -0.03050 0.18761 DIIS coeff's: -0.04559 -0.00515 -0.04637 0.01253 -0.00481 Cosine: 0.675 > 0.500 Length: 1.772 GDIIS step was calculated using 10 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.01393295 RMS(Int)= 0.00007598 Iteration 2 RMS(Cart)= 0.00011589 RMS(Int)= 0.00001411 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001411 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03339 -0.00012 -0.00004 -0.00006 -0.00010 3.03329 R2 3.03970 -0.00026 0.00000 -0.00018 -0.00018 3.03952 R3 3.07209 -0.00006 -0.00011 -0.00006 -0.00017 3.07192 R4 2.78700 0.00016 -0.00020 0.00009 -0.00011 2.78689 R5 2.73386 0.00003 -0.00010 0.00002 -0.00008 2.73378 R6 1.83642 0.00025 -0.00052 0.00015 -0.00037 1.83605 R7 1.83543 0.00033 -0.00052 0.00019 -0.00033 1.83510 R8 2.69084 0.00016 -0.00008 0.00018 0.00010 2.69094 R9 1.83345 -0.00000 -0.00000 -0.00002 -0.00002 1.83343 R10 2.69100 0.00017 -0.00018 0.00019 0.00001 2.69101 R11 2.70979 -0.00003 0.00020 0.00000 0.00019 2.70997 R12 2.55440 0.00019 0.00001 0.00011 0.00013 2.55452 R13 1.90490 0.00020 -0.00010 0.00009 -0.00002 1.90488 R14 1.90420 0.00019 -0.00010 0.00008 -0.00002 1.90418 R15 2.74886 -0.00025 0.00031 -0.00038 -0.00006 2.74879 R16 2.61944 0.00022 -0.00041 0.00012 -0.00029 2.61914 R17 2.61774 0.00015 -0.00032 0.00008 -0.00023 2.61750 R18 2.61631 0.00016 -0.00041 0.00010 -0.00031 2.61600 R19 2.47255 -0.00012 0.00015 -0.00003 0.00012 2.47267 R20 2.54418 -0.00007 -0.00000 -0.00007 -0.00007 2.54411 R21 2.53307 -0.00000 0.00010 0.00001 0.00011 2.53319 R22 2.53724 -0.00005 0.00013 -0.00002 0.00012 2.53736 R23 2.52758 -0.00002 -0.00009 0.00003 -0.00005 2.52752 R24 2.87901 -0.00001 0.00021 0.00004 0.00025 2.87926 R25 2.07247 0.00001 -0.00005 0.00009 0.00004 2.07251 R26 2.06794 0.00000 -0.00010 -0.00000 -0.00010 2.06784 R27 2.90587 -0.00003 -0.00020 0.00015 -0.00003 2.90583 R28 2.07118 0.00000 0.00006 -0.00006 -0.00000 2.07118 R29 2.91883 0.00001 -0.00006 0.00004 -0.00004 2.91879 R30 2.07403 0.00004 -0.00007 0.00004 -0.00003 2.07400 R31 2.88191 -0.00004 -0.00002 -0.00018 -0.00019 2.88172 R32 2.07781 -0.00003 0.00002 -0.00005 -0.00003 2.07778 R33 2.06398 0.00001 -0.00007 0.00005 -0.00002 2.06396 R34 2.06359 -0.00000 0.00011 -0.00002 0.00009 2.06368 R35 2.66658 0.00002 0.00006 0.00004 0.00009 2.66667 R36 2.64171 -0.00005 0.00019 -0.00006 0.00013 2.64184 R37 2.04615 0.00012 -0.00009 0.00005 -0.00004 2.04611 R38 2.05540 0.00015 -0.00009 0.00007 -0.00001 2.05539 A1 1.74884 -0.00008 -0.00007 -0.00033 -0.00040 1.74843 A2 1.77284 -0.00004 0.00019 -0.00004 0.00016 1.77300 A3 2.07791 0.00007 0.00015 0.00030 0.00045 2.07836 A4 1.85250 0.00006 0.00010 0.00027 0.00037 1.85287 A5 1.98788 0.00001 0.00012 0.00000 0.00013 1.98801 A6 1.99161 -0.00002 -0.00044 -0.00021 -0.00065 1.99096 A7 2.08010 0.00020 -0.00064 0.00046 -0.00018 2.07992 A8 1.95488 0.00002 -0.00042 0.00011 -0.00031 1.95457 A9 1.91261 0.00002 -0.00029 0.00027 -0.00002 1.91258 A10 1.89146 -0.00001 0.00011 -0.00015 -0.00004 1.89142 A11 1.93399 -0.00006 -0.00005 0.00002 -0.00012 1.93388 A12 2.08106 -0.00001 -0.00013 -0.00018 -0.00039 2.08067 A13 2.09962 -0.00000 -0.00013 -0.00016 -0.00036 2.09926 A14 2.10100 0.00001 -0.00023 -0.00011 -0.00042 2.10058 A15 2.25116 -0.00005 0.00028 -0.00027 -0.00002 2.25115 A16 2.18499 0.00007 0.00018 0.00038 0.00053 2.18552 A17 1.84148 -0.00003 0.00020 0.00004 0.00022 1.84170 A18 1.80837 0.00002 0.00009 0.00002 0.00011 1.80847 A19 2.06194 -0.00002 0.00005 0.00000 0.00006 2.06200 A20 1.94894 -0.00008 0.00004 -0.00007 -0.00003 1.94891 A21 1.87512 -0.00003 0.00018 0.00010 0.00028 1.87540 A22 1.90062 0.00001 0.00053 -0.00005 0.00048 1.90111 A23 1.90368 -0.00002 -0.00054 -0.00039 -0.00093 1.90275 A24 1.91957 0.00000 -0.00077 0.00030 -0.00047 1.91909 A25 1.93753 0.00006 0.00037 -0.00001 0.00036 1.93789 A26 1.92619 -0.00002 0.00023 0.00005 0.00028 1.92647 A27 1.92203 -0.00002 -0.00001 -0.00007 -0.00007 1.92195 A28 1.86159 0.00002 0.00011 -0.00022 -0.00014 1.86145 A29 1.89762 0.00000 -0.00002 0.00026 0.00024 1.89786 A30 1.99505 -0.00001 -0.00005 0.00007 0.00002 1.99507 A31 1.84358 0.00002 0.00024 -0.00021 0.00002 1.84360 A32 1.94300 -0.00001 -0.00027 0.00021 -0.00006 1.94295 A33 1.93944 -0.00007 0.00031 -0.00056 -0.00023 1.93921 A34 1.84380 0.00002 -0.00016 0.00004 -0.00017 1.84363 A35 1.87272 0.00003 -0.00029 0.00045 0.00018 1.87289 A36 1.97758 0.00007 0.00007 0.00020 0.00028 1.97787 A37 1.89173 -0.00001 -0.00024 0.00015 -0.00009 1.89163 A38 1.93598 -0.00005 0.00030 -0.00028 0.00002 1.93600 A39 1.95009 -0.00001 -0.00016 0.00014 -0.00001 1.95008 A40 1.86561 -0.00003 -0.00016 -0.00033 -0.00047 1.86515 A41 1.93656 0.00002 -0.00013 0.00019 0.00006 1.93662 A42 1.78159 0.00004 -0.00004 0.00003 -0.00006 1.78153 A43 1.95902 -0.00001 0.00021 -0.00006 0.00016 1.95918 A44 1.96398 -0.00001 0.00027 -0.00001 0.00028 1.96426 A45 1.78680 -0.00001 -0.00028 -0.00005 -0.00036 1.78644 A46 1.96226 0.00000 0.00019 0.00001 0.00021 1.96247 A47 1.92149 0.00000 -0.00029 0.00027 -0.00002 1.92148 A48 1.94868 -0.00000 0.00034 0.00002 0.00037 1.94905 A49 1.93015 -0.00000 0.00026 -0.00047 -0.00020 1.92995 A50 1.91181 0.00001 -0.00021 0.00019 -0.00003 1.91178 A51 2.07549 -0.00001 0.00003 -0.00005 -0.00002 2.07548 A52 2.13173 -0.00001 -0.00007 -0.00000 -0.00007 2.13166 A53 2.07596 0.00002 0.00004 0.00005 0.00009 2.07605 A54 2.25142 -0.00006 0.00005 -0.00008 -0.00003 2.25138 A55 1.83139 -0.00004 -0.00004 -0.00004 -0.00008 1.83131 A56 2.20035 0.00010 -0.00000 0.00012 0.00012 2.20047 A57 2.30669 0.00003 0.00016 0.00006 0.00022 2.30691 A58 1.94698 0.00004 -0.00007 0.00004 -0.00004 1.94694 A59 2.02951 -0.00006 -0.00009 -0.00010 -0.00018 2.02933 A60 1.99630 0.00002 -0.00014 -0.00004 -0.00018 1.99612 A61 2.10238 -0.00006 0.00020 -0.00008 0.00012 2.10250 A62 2.18448 0.00004 -0.00005 0.00012 0.00007 2.18455 A63 2.24964 0.00004 -0.00004 -0.00001 -0.00005 2.24959 A64 2.01316 -0.00003 -0.00001 -0.00002 -0.00003 2.01313 A65 2.02038 -0.00002 0.00004 0.00003 0.00008 2.02046 D1 3.10720 -0.00004 -0.00312 -0.00188 -0.00500 3.10220 D2 1.20521 -0.00007 -0.00325 -0.00207 -0.00532 1.19988 D3 -0.99766 -0.00005 -0.00293 -0.00196 -0.00489 -1.00255 D4 -0.78605 0.00012 0.00569 0.00366 0.00935 -0.77671 D5 1.05226 0.00006 0.00589 0.00358 0.00948 1.06173 D6 -3.02490 0.00009 0.00548 0.00353 0.00900 -3.01590 D7 -2.64822 -0.00004 0.00282 0.00082 0.00364 -2.64458 D8 1.81409 0.00005 0.00281 0.00111 0.00392 1.81801 D9 -0.38968 0.00001 0.00288 0.00104 0.00392 -0.38576 D10 2.91231 -0.00008 -0.01210 -0.00593 -0.01803 2.89428 D11 0.83386 -0.00007 -0.01157 -0.00632 -0.01789 0.81597 D12 -1.26923 -0.00004 -0.01185 -0.00611 -0.01797 -1.28719 D13 -1.08986 -0.00000 0.00018 -0.00055 -0.00039 -1.09025 D14 -3.02512 -0.00003 0.00039 -0.00047 -0.00006 -3.02518 D15 1.11080 -0.00001 0.00023 -0.00037 -0.00014 1.11066 D16 -2.32021 -0.00002 -0.00035 -0.00099 -0.00134 -2.32155 D17 -0.14622 -0.00003 -0.00035 -0.00110 -0.00145 -0.14766 D18 1.95081 -0.00003 -0.00062 -0.00084 -0.00146 1.94935 D19 1.90581 0.00010 -0.00008 0.00086 0.00079 1.90660 D20 -0.24571 0.00004 -0.00024 0.00092 0.00068 -0.24503 D21 -2.31218 0.00007 -0.00036 0.00101 0.00066 -2.31152 D22 -0.02960 -0.00007 -0.00502 -0.00454 -0.00956 -0.03916 D23 3.11335 -0.00007 -0.00448 -0.00406 -0.00854 3.10481 D24 -3.11245 0.00007 0.00558 0.00435 0.00993 -3.10252 D25 0.03050 0.00007 0.00612 0.00483 0.01095 0.04145 D26 1.21967 -0.00000 0.00258 -0.00011 0.00247 1.22215 D27 -0.87538 -0.00000 0.00250 0.00019 0.00269 -0.87268 D28 -3.01748 -0.00000 0.00270 0.00004 0.00273 -3.01475 D29 -1.79206 -0.00000 -0.00461 -0.00184 -0.00645 -1.79851 D30 2.39608 -0.00000 -0.00470 -0.00154 -0.00623 2.38984 D31 0.25397 -0.00000 -0.00450 -0.00169 -0.00619 0.24778 D32 0.09942 0.00002 -0.00595 -0.00131 -0.00726 0.09216 D33 -3.05004 0.00002 -0.00547 -0.00059 -0.00607 -3.05611 D34 3.13096 0.00003 0.00014 0.00018 0.00032 3.13129 D35 -0.01850 0.00003 0.00062 0.00090 0.00152 -0.01698 D36 3.05956 -0.00006 0.00447 0.00115 0.00561 3.06517 D37 -0.08927 -0.00001 0.00575 0.00123 0.00698 -0.08230 D38 0.02262 -0.00005 -0.00135 -0.00021 -0.00156 0.02106 D39 -3.12621 -0.00000 -0.00007 -0.00013 -0.00020 -3.12641 D40 -3.13598 -0.00002 -0.00006 0.00059 0.00054 -3.13544 D41 0.00289 -0.00004 -0.00098 0.00118 0.00020 0.00309 D42 -0.01579 0.00006 0.00143 -0.00058 0.00085 -0.01494 D43 3.13343 0.00000 0.00008 -0.00066 -0.00059 3.13284 D44 -3.13685 0.00000 0.00080 0.00051 0.00131 -3.13554 D45 0.00342 0.00001 0.00028 0.00005 0.00033 0.00375 D46 0.00242 -0.00001 -0.00053 0.00022 -0.00031 0.00211 D47 -3.13974 0.00002 -0.00035 0.00065 0.00030 -3.13944 D48 3.13665 0.00000 0.00050 0.00121 0.00171 3.13836 D49 0.00447 0.00000 -0.00007 0.00036 0.00029 0.00476 D50 -0.00618 0.00001 0.00040 -0.00040 0.00000 -0.00618 D51 3.13599 -0.00002 0.00023 -0.00084 -0.00061 3.13537 D52 1.15124 -0.00000 -0.00051 0.00019 -0.00031 1.15094 D53 -3.05918 0.00002 -0.00045 -0.00001 -0.00048 -3.05966 D54 -0.90244 0.00000 -0.00020 -0.00013 -0.00033 -0.90277 D55 -3.06568 -0.00001 -0.00019 0.00035 0.00017 -3.06551 D56 -0.99292 0.00002 -0.00013 0.00014 -0.00001 -0.99293 D57 1.16382 -0.00000 0.00012 0.00003 0.00015 1.16396 D58 -0.92883 0.00001 -0.00018 0.00061 0.00045 -0.92839 D59 1.14393 0.00003 -0.00012 0.00041 0.00027 1.14420 D60 -2.98252 0.00001 0.00013 0.00029 0.00042 -2.98210 D61 0.47755 0.00001 0.00078 0.00085 0.00162 0.47917 D62 2.57103 -0.00000 0.00111 0.00085 0.00195 2.57299 D63 -1.57535 0.00002 0.00076 0.00129 0.00205 -1.57330 D64 2.60605 -0.00002 0.00081 0.00064 0.00144 2.60750 D65 -1.58364 -0.00003 0.00114 0.00064 0.00177 -1.58187 D66 0.55315 -0.00001 0.00079 0.00108 0.00187 0.55503 D67 -1.59001 0.00000 0.00089 0.00056 0.00145 -1.58856 D68 0.50348 -0.00001 0.00122 0.00056 0.00178 0.50526 D69 2.64028 0.00001 0.00087 0.00100 0.00188 2.64216 D70 -1.45463 -0.00000 0.00100 -0.00001 0.00100 -1.45363 D71 0.53333 -0.00002 0.00073 -0.00031 0.00042 0.53375 D72 2.64025 -0.00001 0.00113 -0.00033 0.00080 2.64106 D73 2.70142 0.00003 0.00067 0.00054 0.00122 2.70264 D74 -1.59381 0.00001 0.00040 0.00024 0.00064 -1.59317 D75 0.51312 0.00002 0.00081 0.00022 0.00102 0.51414 D76 0.56914 0.00002 0.00072 0.00041 0.00112 0.57026 D77 2.55710 0.00001 0.00045 0.00011 0.00055 2.55764 D78 -1.61916 0.00002 0.00085 0.00009 0.00093 -1.61824 D79 1.44975 0.00000 -0.00116 -0.00029 -0.00145 1.44831 D80 -0.65317 0.00001 -0.00138 -0.00029 -0.00167 -0.65484 D81 -2.78671 -0.00001 -0.00154 -0.00021 -0.00175 -2.78846 D82 -0.59982 0.00001 -0.00089 -0.00034 -0.00122 -0.60105 D83 -2.70275 0.00001 -0.00111 -0.00033 -0.00145 -2.70420 D84 1.44689 0.00000 -0.00127 -0.00025 -0.00152 1.44537 D85 -2.70330 -0.00000 -0.00125 -0.00028 -0.00152 -2.70482 D86 1.47696 0.00000 -0.00147 -0.00027 -0.00174 1.47521 D87 -0.65659 -0.00001 -0.00163 -0.00019 -0.00182 -0.65841 D88 -0.00882 -0.00001 -0.00151 0.00006 -0.00145 -0.01027 D89 3.13560 0.00000 -0.00055 -0.00055 -0.00110 3.13451 D90 3.13414 -0.00001 -0.00097 0.00053 -0.00044 3.13371 D91 -0.00462 0.00000 -0.00001 -0.00007 -0.00008 -0.00471 D92 0.01030 0.00001 0.00021 -0.00132 -0.00112 0.00918 D93 -3.13355 -0.00001 -0.00056 -0.00084 -0.00139 -3.13494 D94 -3.13886 0.00000 0.00066 -0.00063 0.00003 -3.13883 D95 0.00048 -0.00001 -0.00010 -0.00015 -0.00025 0.00023 Item Value Threshold Converged? Maximum Force 0.000331 0.002500 YES RMS Force 0.000068 0.001667 YES Maximum Displacement 0.111272 0.010000 NO RMS Displacement 0.013927 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.605149 0.000000 3 O 1.608443 2.464958 0.000000 4 O 1.625588 2.503411 2.585571 0.000000 5 O 6.240975 4.805932 7.170189 6.857520 0.000000 6 O 4.457064 2.882650 5.050306 4.813311 3.045115 7 O 1.474758 2.655667 2.585418 2.602544 6.601231 8 N 8.090572 7.495640 8.419748 6.970975 8.912771 9 N 5.951650 4.621335 6.568011 5.672526 4.386242 10 N 7.415921 6.292317 7.742251 6.851744 6.568268 11 N 6.395285 5.966822 7.049645 5.136100 7.741421 12 N 4.962567 4.156009 5.905598 4.136214 5.382640 13 C 2.633045 1.446653 3.850936 3.102516 3.770108 14 C 5.614588 4.113138 6.332828 5.694423 2.958518 15 C 3.904095 2.395080 4.806078 4.502446 2.458066 16 C 5.164694 3.797086 6.250914 5.589296 1.423983 17 C 5.784584 4.410133 6.825401 5.829280 2.369208 18 C 6.958571 6.299642 7.441008 5.887525 7.682861 19 C 5.648913 4.600475 6.346842 5.006818 5.300441 20 C 6.635522 5.688701 7.119429 5.854840 6.522581 21 C 7.004375 5.690556 7.394208 6.697606 5.375402 22 C 5.422875 4.958024 6.301425 4.241545 6.698794 23 H 2.154939 3.317731 3.109598 0.971094 7.543449 24 H 2.168256 2.523148 0.971596 2.785236 7.112422 25 H 6.132752 4.775997 7.019961 6.954121 0.970208 26 H 8.459458 8.032800 8.785554 7.206297 9.724759 27 H 8.647178 7.937856 8.872116 7.645412 9.105184 28 H 2.780103 2.079612 4.188617 3.407955 3.926166 29 H 2.984733 2.078933 4.250673 2.842409 4.237203 30 H 6.490694 4.928903 7.081059 6.693087 2.947744 31 H 4.010295 2.552509 4.709235 4.954553 2.566684 32 H 5.160451 4.034448 6.439052 5.551840 2.087294 33 H 6.860886 5.481886 7.905948 6.896345 2.485030 34 H 5.543959 4.366790 6.706987 5.321286 3.302732 35 H 7.608329 6.193995 7.909573 7.484338 5.326203 36 H 5.262248 5.069137 6.280980 3.937916 7.093141 6 7 8 9 10 6 O 0.000000 7 O 5.433656 0.000000 8 N 6.559260 9.370342 0.000000 9 N 2.359819 7.073010 4.625235 0.000000 10 N 4.368838 8.709500 3.061962 2.264145 0.000000 11 N 5.561878 7.511954 2.323739 4.045297 3.716300 12 N 3.465644 5.974511 4.170184 2.462904 3.592340 13 C 2.439629 3.266126 7.349986 4.047178 6.018785 14 C 1.424024 6.557341 6.052622 1.454599 3.646438 15 C 1.434057 4.548225 7.550670 3.476155 5.628157 16 C 2.374006 5.589925 7.935319 3.666200 5.929610 17 C 2.376432 6.451829 6.727398 2.514347 4.704034 18 C 5.381480 8.194715 1.351795 3.527956 2.555556 19 C 3.145796 6.798732 3.648100 1.385991 2.300562 20 C 4.245721 7.889045 2.418266 2.207615 1.384328 21 C 3.358135 8.225828 4.274237 1.385124 1.308481 22 C 4.714663 6.432481 3.538788 3.566513 4.026207 23 H 5.701808 2.623596 7.521758 6.507437 7.660271 24 H 4.682795 3.412272 7.742579 6.035222 7.022574 25 H 3.477383 6.337152 9.667376 5.161055 7.351395 26 H 7.365151 9.702044 1.008018 5.519019 4.066465 27 H 6.741777 9.977598 1.007650 4.730307 2.784040 28 H 3.381146 2.875621 8.263742 5.001083 7.033379 29 H 2.667267 3.749699 6.468891 3.586547 5.430746 30 H 2.057169 7.420230 6.595306 2.043584 3.849340 31 H 2.048804 4.514557 8.459209 4.342857 6.416569 32 H 3.304358 5.331113 8.442882 4.480224 6.721265 33 H 3.283891 7.469846 7.168552 3.053856 5.033191 34 H 2.882184 6.205900 6.191941 2.608954 4.639788 35 H 3.611220 8.805004 5.186571 2.147480 2.125189 36 H 5.316101 6.096637 4.378792 4.487857 5.113064 11 12 13 14 15 11 N 0.000000 12 N 2.416049 0.000000 13 C 5.665049 3.495849 0.000000 14 C 5.211394 3.148726 3.351454 0.000000 15 C 6.188189 3.880196 1.523637 2.352638 0.000000 16 C 6.540665 4.135002 2.563320 2.386102 1.544559 17 C 5.505267 3.219722 3.218641 1.537701 2.386735 18 C 1.346283 2.819079 6.049884 4.894961 6.280436 19 C 2.682654 1.342712 4.070763 2.563844 4.013516 20 C 2.375481 2.442962 5.360826 3.637115 5.293350 21 C 4.432093 3.524718 5.312852 2.521593 4.657087 22 C 1.340506 1.337507 4.487443 4.450081 5.112023 23 H 5.574712 4.755314 3.794451 6.532763 5.270949 24 H 6.576612 5.561984 3.930192 5.935187 4.718997 25 H 8.424492 6.037605 3.867994 3.716204 2.642451 26 H 2.512865 4.724341 7.925250 6.917628 8.273012 27 H 3.240302 4.778185 7.827893 6.182168 7.862695 28 H 6.427901 4.264766 1.096727 4.195657 2.159841 29 H 4.654905 2.503846 1.094251 3.227949 2.171547 30 H 6.059108 4.159475 4.257174 1.096023 3.020949 31 H 7.177438 4.928373 2.140260 3.144650 1.097515 32 H 6.816879 4.420416 2.662466 3.351087 2.209263 33 H 6.113991 3.993516 4.268810 2.199923 3.340304 34 H 4.718816 2.434018 3.117374 2.170453 2.814501 35 H 5.510923 4.512910 5.844034 2.786045 4.947722 36 H 2.056256 2.058299 4.576752 5.176321 5.452896 16 17 18 19 20 16 C 0.000000 17 C 1.524942 0.000000 18 C 6.643428 5.476672 0.000000 19 C 4.289581 3.153130 2.385826 0.000000 20 C 5.620452 4.413329 1.411142 1.398001 0.000000 21 C 4.887143 3.727276 3.512761 2.206133 2.116942 22 C 5.416417 4.516096 2.304764 2.217605 2.662142 23 H 6.247118 6.523774 6.473505 5.753035 6.582759 24 H 6.213452 6.620477 6.830874 5.835932 6.482175 25 H 1.959553 3.219484 8.421078 6.037877 7.284752 26 H 8.675400 7.501115 2.042929 4.428599 3.321749 27 H 8.249545 7.006479 2.053366 4.005555 2.630935 28 H 2.788279 3.733715 6.943426 4.995629 6.324026 29 H 2.871633 3.024857 5.146700 3.298433 4.592627 30 H 2.904225 2.188937 5.560584 3.377088 4.201881 31 H 2.191124 3.303434 7.226385 4.994088 6.205072 32 H 1.099512 2.195455 7.113650 4.861041 6.241025 33 H 2.179109 1.092201 5.993295 3.796019 4.901103 34 H 2.165336 1.092052 4.894176 2.729181 4.047002 35 H 5.122396 4.074879 4.546636 3.234151 3.173946 36 H 5.730025 5.011710 3.266232 3.206050 3.749474 21 22 23 24 25 21 C 0.000000 22 C 4.354422 0.000000 23 H 7.560255 4.689392 0.000000 24 H 6.729971 5.954908 3.484289 0.000000 25 H 6.156094 7.335333 7.607116 7.055090 0.000000 26 H 5.261031 3.845627 7.651380 8.143515 10.462520 27 H 4.085344 4.353607 8.265777 8.127753 9.876983 28 H 6.310863 5.171338 3.872541 4.498641 3.850963 29 H 4.893315 3.430785 3.509997 4.229453 4.540039 30 H 2.564153 5.423157 7.556579 6.639927 3.719148 31 H 5.383950 6.131136 5.711684 4.689286 2.375124 32 H 5.776723 5.587760 6.065570 6.548154 2.360042 33 H 4.030836 5.218471 7.564240 7.693270 3.434117 34 H 3.917728 3.641196 5.932025 6.534211 4.065457 35 H 1.082756 5.417807 8.381745 7.230606 6.084150 36 H 5.390026 1.087663 4.174953 6.080982 7.657548 26 27 28 29 30 26 H 0.000000 27 H 1.748728 0.000000 28 H 8.787950 8.795806 0.000000 29 H 6.996229 7.023234 1.798890 0.000000 30 H 7.523031 6.571031 5.053030 4.273244 0.000000 31 H 9.195229 8.719438 2.516656 3.057319 3.546434 32 H 9.102610 8.858784 2.473243 2.926730 3.955251 33 H 7.966586 7.378580 4.680032 4.081196 2.407302 34 H 6.872792 6.606254 3.595323 2.584165 3.045530 35 H 6.189628 4.853864 6.822719 5.589886 2.379370 36 H 4.493714 5.271567 5.069091 3.497325 6.208751 31 32 33 34 35 31 H 0.000000 32 H 2.778770 0.000000 33 H 4.123649 2.717794 0.000000 34 H 3.864824 2.421667 1.784161 0.000000 35 H 5.516437 6.108264 4.222354 4.511137 0.000000 36 H 6.452681 5.700849 5.737523 4.035427 6.437523 36 36 H 0.000000 Framework group C1[X(C10H14N5O6P)] Deg. of freedom 102 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.346392 -1.557497 0.236408 2 8 0 -2.467384 -0.262220 0.591523 3 8 0 -3.590039 -2.148963 1.712175 4 8 0 -2.239226 -2.522304 -0.460634 5 8 0 -1.153870 4.248660 -0.420217 6 8 0 -0.362157 1.666851 0.986971 7 8 0 -4.581438 -1.391427 -0.552257 8 7 0 4.695558 -2.443129 0.244351 9 7 0 1.903016 1.236097 0.484786 10 7 0 3.758706 0.259033 1.338081 11 7 0 2.845928 -2.338171 -1.158367 12 7 0 1.292474 -0.487758 -1.164899 13 6 0 -1.969554 0.568388 -0.483214 14 6 0 0.819573 2.203008 0.400548 15 6 0 -1.495224 1.878285 0.133756 16 6 0 -1.039277 2.917835 -0.913674 17 6 0 0.450926 2.617269 -1.033680 18 6 0 3.595590 -1.785756 -0.186090 19 6 0 2.055876 0.036716 -0.192778 20 6 0 3.209423 -0.538257 0.348647 21 6 0 2.949855 1.286233 1.390425 22 6 0 1.762570 -1.669689 -1.578392 23 1 0 -2.675012 -3.108433 -1.100607 24 1 0 -2.777901 -2.142214 2.245452 25 1 0 -2.089443 4.426537 -0.234836 26 1 0 4.912828 -3.346790 -0.145893 27 1 0 5.252569 -2.064953 0.994071 28 1 0 -2.785140 0.761497 -1.190560 29 1 0 -1.146401 0.049046 -0.983304 30 1 0 1.146583 3.065283 0.992841 31 1 0 -2.303746 2.279587 0.758086 32 1 0 -1.570240 2.805849 -1.869951 33 1 0 1.012494 3.490501 -1.372811 34 1 0 0.620559 1.784886 -1.719932 35 1 0 3.053987 2.128321 2.063035 36 1 0 1.189336 -2.158139 -2.363141 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3275004 0.1861372 0.1352388 362 basis functions, 696 primitive gaussians, 362 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2094.2317078571 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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) 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) 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) = -1456.02643456 A.U. after 10 cycles Convg = 0.6817D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000497704 RMS 0.000082648 Step number 18 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.86D+00 RLast= 4.62D-02 DXMaxT set to 5.75D-01 Eigenvalues --- 0.00193 0.00286 0.00354 0.00582 0.01252 Eigenvalues --- 0.01434 0.01932 0.02122 0.02195 0.02234 Eigenvalues --- 0.02345 0.02355 0.02401 0.02418 0.02820 Eigenvalues --- 0.03010 0.03040 0.03295 0.04073 0.04274 Eigenvalues --- 0.04678 0.04868 0.05090 0.05355 0.05434 Eigenvalues --- 0.05495 0.05560 0.05755 0.05891 0.05976 Eigenvalues --- 0.06311 0.06640 0.06998 0.07723 0.08037 Eigenvalues --- 0.09151 0.11573 0.11798 0.13913 0.14203 Eigenvalues --- 0.14400 0.14568 0.15805 0.15963 0.15999 Eigenvalues --- 0.16001 0.16016 0.16022 0.16138 0.16574 Eigenvalues --- 0.16948 0.19118 0.21077 0.21495 0.21982 Eigenvalues --- 0.22117 0.23173 0.23870 0.24318 0.24896 Eigenvalues --- 0.25024 0.25068 0.25435 0.25881 0.27317 Eigenvalues --- 0.27841 0.28603 0.30521 0.33919 0.34102 Eigenvalues --- 0.34203 0.34259 0.34355 0.34506 0.34560 Eigenvalues --- 0.37292 0.39144 0.39848 0.41058 0.41908 Eigenvalues --- 0.43447 0.44049 0.45081 0.47548 0.50089 Eigenvalues --- 0.50576 0.50975 0.51230 0.52126 0.53198 Eigenvalues --- 0.53701 0.56077 0.58414 0.61092 0.61882 Eigenvalues --- 0.63320 0.65802 0.77137 0.91179 0.93232 Eigenvalues --- 0.99696 1.086861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.341 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.11860 -0.76095 -1.48653 0.83069 0.33350 DIIS coeff's: -0.00086 -0.01698 -0.00859 -0.02045 0.02219 DIIS coeff's: -0.01063 Cosine: 0.810 > 0.500 Length: 1.570 GDIIS step was calculated using 11 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.01689930 RMS(Int)= 0.00010904 Iteration 2 RMS(Cart)= 0.00016659 RMS(Int)= 0.00002185 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002185 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03329 -0.00006 -0.00015 -0.00006 -0.00021 3.03308 R2 3.03952 -0.00022 -0.00034 -0.00017 -0.00052 3.03900 R3 3.07192 0.00001 -0.00013 -0.00003 -0.00016 3.07176 R4 2.78689 0.00027 0.00001 0.00013 0.00014 2.78703 R5 2.73378 0.00010 0.00006 0.00001 0.00007 2.73385 R6 1.83605 0.00044 0.00001 0.00016 0.00016 1.83621 R7 1.83510 0.00050 0.00016 0.00013 0.00029 1.83539 R8 2.69094 0.00015 0.00044 0.00006 0.00050 2.69143 R9 1.83343 0.00002 0.00003 -0.00002 0.00001 1.83344 R10 2.69101 0.00015 0.00041 0.00015 0.00057 2.69158 R11 2.70997 -0.00006 0.00009 -0.00009 -0.00002 2.70996 R12 2.55452 0.00019 0.00036 0.00008 0.00044 2.55496 R13 1.90488 0.00023 0.00028 0.00000 0.00029 1.90516 R14 1.90418 0.00021 0.00025 0.00002 0.00027 1.90445 R15 2.74879 -0.00022 -0.00070 -0.00008 -0.00077 2.74802 R16 2.61914 0.00030 0.00024 0.00010 0.00034 2.61949 R17 2.61750 0.00020 0.00009 0.00005 0.00013 2.61764 R18 2.61600 0.00023 -0.00007 0.00016 0.00009 2.61609 R19 2.47267 -0.00014 -0.00014 -0.00002 -0.00016 2.47251 R20 2.54411 -0.00007 -0.00020 0.00002 -0.00018 2.54393 R21 2.53319 -0.00003 0.00007 0.00000 0.00007 2.53326 R22 2.53736 -0.00008 0.00008 -0.00010 -0.00001 2.53734 R23 2.52752 -0.00000 0.00003 -0.00004 -0.00001 2.52751 R24 2.87926 -0.00007 -0.00014 0.00018 0.00004 2.87930 R25 2.07251 0.00001 0.00003 0.00005 0.00008 2.07260 R26 2.06784 0.00001 -0.00005 -0.00007 -0.00012 2.06772 R27 2.90583 -0.00003 -0.00026 0.00009 -0.00015 2.90569 R28 2.07118 0.00001 0.00003 0.00000 0.00003 2.07121 R29 2.91879 0.00001 -0.00004 0.00009 0.00003 2.91882 R30 2.07400 0.00004 0.00013 -0.00006 0.00006 2.07407 R31 2.88172 -0.00000 -0.00029 0.00012 -0.00016 2.88156 R32 2.07778 -0.00002 -0.00011 0.00001 -0.00010 2.07768 R33 2.06396 0.00001 0.00003 -0.00004 -0.00001 2.06396 R34 2.06368 -0.00002 -0.00002 0.00004 0.00003 2.06370 R35 2.66667 0.00001 0.00014 -0.00006 0.00008 2.66676 R36 2.64184 -0.00007 0.00001 -0.00005 -0.00004 2.64180 R37 2.04611 0.00013 0.00022 -0.00002 0.00020 2.04631 R38 2.05539 0.00016 0.00034 -0.00007 0.00027 2.05565 A1 1.74843 -0.00007 -0.00060 -0.00007 -0.00068 1.74776 A2 1.77300 -0.00008 -0.00023 -0.00019 -0.00042 1.77257 A3 2.07836 0.00006 0.00062 0.00026 0.00088 2.07924 A4 1.85287 0.00007 0.00061 0.00023 0.00084 1.85371 A5 1.98801 0.00001 0.00023 -0.00009 0.00013 1.98814 A6 1.99096 -0.00001 -0.00062 -0.00012 -0.00074 1.99021 A7 2.07992 0.00027 0.00059 0.00042 0.00101 2.08093 A8 1.95457 0.00006 -0.00023 0.00013 -0.00010 1.95446 A9 1.91258 0.00005 0.00007 0.00020 0.00027 1.91285 A10 1.89142 0.00001 -0.00003 0.00004 0.00001 1.89143 A11 1.93388 -0.00006 -0.00026 0.00011 -0.00019 1.93369 A12 2.08067 -0.00002 -0.00045 -0.00032 -0.00094 2.07973 A13 2.09926 -0.00001 -0.00047 -0.00017 -0.00081 2.09845 A14 2.10058 0.00001 -0.00036 -0.00026 -0.00079 2.09979 A15 2.25115 0.00002 -0.00004 -0.00029 -0.00031 2.25084 A16 2.18552 0.00004 0.00061 0.00014 0.00076 2.18628 A17 1.84170 -0.00006 -0.00013 0.00008 -0.00004 1.84166 A18 1.80847 0.00001 -0.00003 0.00010 0.00007 1.80854 A19 2.06200 -0.00003 -0.00003 0.00004 0.00001 2.06201 A20 1.94891 -0.00007 -0.00016 -0.00006 -0.00022 1.94869 A21 1.87540 -0.00006 0.00003 0.00004 0.00007 1.87547 A22 1.90111 0.00002 0.00056 0.00017 0.00073 1.90184 A23 1.90275 0.00001 -0.00071 -0.00030 -0.00100 1.90175 A24 1.91909 0.00002 -0.00056 0.00056 -0.00001 1.91909 A25 1.93789 0.00003 0.00057 -0.00040 0.00017 1.93806 A26 1.92647 -0.00003 0.00011 -0.00007 0.00004 1.92651 A27 1.92195 -0.00004 -0.00087 0.00013 -0.00073 1.92122 A28 1.86145 0.00002 -0.00019 -0.00010 -0.00028 1.86117 A29 1.89786 -0.00001 0.00046 -0.00013 0.00033 1.89819 A30 1.99507 0.00001 0.00023 0.00018 0.00041 1.99548 A31 1.84360 0.00003 0.00064 0.00002 0.00066 1.84426 A32 1.94295 -0.00002 -0.00027 -0.00011 -0.00038 1.94256 A33 1.93921 -0.00009 -0.00088 -0.00029 -0.00116 1.93806 A34 1.84363 0.00005 0.00033 0.00004 0.00033 1.84397 A35 1.87289 0.00003 0.00103 -0.00029 0.00074 1.87364 A36 1.97787 0.00005 0.00055 0.00011 0.00067 1.97854 A37 1.89163 0.00001 -0.00037 0.00036 -0.00003 1.89161 A38 1.93600 -0.00005 -0.00061 0.00003 -0.00057 1.93543 A39 1.95008 -0.00004 -0.00062 0.00021 -0.00040 1.94968 A40 1.86515 0.00003 -0.00036 0.00005 -0.00030 1.86484 A41 1.93662 0.00000 0.00007 -0.00020 -0.00013 1.93648 A42 1.78153 0.00001 0.00025 0.00003 0.00024 1.78178 A43 1.95918 0.00001 0.00019 -0.00004 0.00016 1.95934 A44 1.96426 -0.00002 0.00045 -0.00002 0.00044 1.96470 A45 1.78644 -0.00001 -0.00045 0.00004 -0.00042 1.78602 A46 1.96247 0.00000 0.00015 -0.00002 0.00013 1.96260 A47 1.92148 -0.00001 -0.00012 -0.00015 -0.00027 1.92120 A48 1.94905 -0.00001 -0.00003 0.00014 0.00012 1.94917 A49 1.92995 0.00001 0.00003 0.00005 0.00008 1.93003 A50 1.91178 0.00001 0.00036 -0.00006 0.00031 1.91209 A51 2.07548 -0.00001 -0.00014 0.00010 -0.00005 2.07543 A52 2.13166 0.00000 -0.00010 0.00004 -0.00006 2.13160 A53 2.07605 0.00001 0.00024 -0.00014 0.00010 2.07615 A54 2.25138 -0.00004 -0.00024 0.00001 -0.00023 2.25115 A55 1.83131 -0.00004 -0.00005 -0.00003 -0.00008 1.83123 A56 2.20047 0.00007 0.00030 0.00001 0.00031 2.20078 A57 2.30691 -0.00001 0.00026 -0.00006 0.00020 2.30711 A58 1.94694 0.00005 0.00010 -0.00005 0.00005 1.94699 A59 2.02933 -0.00003 -0.00036 0.00011 -0.00025 2.02908 A60 1.99612 0.00005 0.00015 -0.00012 0.00002 1.99614 A61 2.10250 -0.00007 -0.00042 0.00012 -0.00030 2.10219 A62 2.18455 0.00003 0.00029 0.00000 0.00029 2.18484 A63 2.24959 0.00005 0.00001 0.00004 0.00005 2.24964 A64 2.01313 -0.00003 -0.00020 0.00011 -0.00008 2.01305 A65 2.02046 -0.00002 0.00016 -0.00014 0.00003 2.02049 D1 3.10220 -0.00002 -0.00509 -0.00153 -0.00662 3.09557 D2 1.19988 -0.00005 -0.00551 -0.00170 -0.00721 1.19267 D3 -1.00255 -0.00002 -0.00491 -0.00155 -0.00646 -1.00901 D4 -0.77671 0.00013 0.00888 0.00392 0.01280 -0.76390 D5 1.06173 0.00004 0.00859 0.00374 0.01233 1.07406 D6 -3.01590 0.00009 0.00841 0.00370 0.01211 -3.00379 D7 -2.64458 -0.00004 0.00233 0.00062 0.00295 -2.64163 D8 1.81801 0.00004 0.00289 0.00070 0.00359 1.82160 D9 -0.38576 -0.00002 0.00255 0.00073 0.00328 -0.38248 D10 2.89428 -0.00002 -0.01679 -0.00328 -0.02007 2.87422 D11 0.81597 -0.00002 -0.01644 -0.00406 -0.02050 0.79547 D12 -1.28719 -0.00001 -0.01648 -0.00390 -0.02039 -1.30758 D13 -1.09025 -0.00000 -0.00172 -0.00022 -0.00196 -1.09221 D14 -3.02518 -0.00001 -0.00153 -0.00038 -0.00189 -3.02707 D15 1.11066 -0.00002 -0.00189 -0.00027 -0.00216 1.10850 D16 -2.32155 -0.00003 -0.00401 -0.00054 -0.00455 -2.32610 D17 -0.14766 -0.00002 -0.00439 -0.00030 -0.00469 -0.15235 D18 1.94935 -0.00004 -0.00457 -0.00056 -0.00513 1.94422 D19 1.90660 0.00008 0.00417 0.00038 0.00456 1.91116 D20 -0.24503 0.00003 0.00380 0.00039 0.00420 -0.24083 D21 -2.31152 0.00005 0.00384 0.00047 0.00432 -2.30720 D22 -0.03916 -0.00009 -0.00998 -0.00570 -0.01568 -0.05483 D23 3.10481 -0.00009 -0.00899 -0.00539 -0.01437 3.09044 D24 -3.10252 0.00008 0.00995 0.00539 0.01534 -3.08718 D25 0.04145 0.00008 0.01095 0.00571 0.01665 0.05810 D26 1.22215 -0.00003 0.00033 -0.00110 -0.00077 1.22137 D27 -0.87268 -0.00003 0.00105 -0.00120 -0.00014 -0.87283 D28 -3.01475 -0.00004 0.00079 -0.00118 -0.00039 -3.01514 D29 -1.79851 0.00002 -0.00585 -0.00022 -0.00607 -1.80458 D30 2.38984 0.00002 -0.00512 -0.00032 -0.00544 2.38440 D31 0.24778 0.00001 -0.00538 -0.00030 -0.00568 0.24210 D32 0.09216 0.00005 -0.00521 0.00064 -0.00457 0.08759 D33 -3.05611 0.00003 -0.00421 -0.00063 -0.00485 -3.06096 D34 3.13129 0.00001 0.00006 -0.00009 -0.00003 3.13126 D35 -0.01698 -0.00001 0.00106 -0.00137 -0.00031 -0.01730 D36 3.06517 -0.00006 0.00336 0.00031 0.00367 3.06884 D37 -0.08230 -0.00004 0.00518 -0.00074 0.00444 -0.07786 D38 0.02106 -0.00002 -0.00162 0.00105 -0.00057 0.02049 D39 -3.12641 -0.00000 0.00020 -0.00000 0.00020 -3.12620 D40 -3.13544 -0.00003 0.00008 -0.00011 -0.00003 -3.13547 D41 0.00309 -0.00005 -0.00064 -0.00072 -0.00136 0.00172 D42 -0.01494 0.00004 0.00139 -0.00022 0.00118 -0.01377 D43 3.13284 0.00002 -0.00052 0.00089 0.00037 3.13321 D44 -3.13554 0.00000 0.00113 0.00082 0.00195 -3.13359 D45 0.00375 0.00001 0.00016 0.00052 0.00068 0.00443 D46 0.00211 -0.00002 -0.00046 -0.00056 -0.00102 0.00109 D47 -3.13944 -0.00000 -0.00044 0.00035 -0.00008 -3.13952 D48 3.13836 -0.00003 0.00090 -0.00115 -0.00024 3.13812 D49 0.00476 -0.00000 -0.00029 0.00038 0.00010 0.00485 D50 -0.00618 0.00001 0.00050 0.00011 0.00061 -0.00558 D51 3.13537 0.00000 0.00048 -0.00081 -0.00033 3.13504 D52 1.15094 -0.00001 0.00266 -0.00257 0.00011 1.15104 D53 -3.05966 0.00003 0.00284 -0.00265 0.00018 -3.05949 D54 -0.90277 0.00000 0.00215 -0.00226 -0.00011 -0.90289 D55 -3.06551 -0.00001 0.00304 -0.00203 0.00102 -3.06449 D56 -0.99293 0.00003 0.00321 -0.00210 0.00109 -0.99183 D57 1.16396 0.00000 0.00253 -0.00172 0.00080 1.16477 D58 -0.92839 -0.00000 0.00318 -0.00201 0.00118 -0.92720 D59 1.14420 0.00003 0.00335 -0.00208 0.00125 1.14545 D60 -2.98210 0.00001 0.00266 -0.00170 0.00096 -2.98113 D61 0.47917 0.00000 0.00312 0.00008 0.00319 0.48236 D62 2.57299 -0.00001 0.00289 0.00026 0.00315 2.57613 D63 -1.57330 0.00000 0.00337 0.00007 0.00344 -1.56986 D64 2.60750 -0.00002 0.00203 0.00029 0.00232 2.60981 D65 -1.58187 -0.00004 0.00180 0.00047 0.00227 -1.57960 D66 0.55503 -0.00002 0.00228 0.00028 0.00256 0.55759 D67 -1.58856 0.00001 0.00283 0.00035 0.00318 -1.58538 D68 0.50526 -0.00001 0.00260 0.00054 0.00314 0.50839 D69 2.64216 0.00001 0.00308 0.00034 0.00343 2.64558 D70 -1.45363 -0.00004 -0.00102 -0.00048 -0.00150 -1.45513 D71 0.53375 -0.00002 -0.00156 -0.00032 -0.00188 0.53187 D72 2.64106 -0.00002 -0.00078 -0.00035 -0.00113 2.63993 D73 2.70264 0.00000 -0.00048 -0.00022 -0.00069 2.70195 D74 -1.59317 0.00003 -0.00102 -0.00006 -0.00107 -1.59424 D75 0.51414 0.00002 -0.00024 -0.00008 -0.00032 0.51382 D76 0.57026 -0.00000 0.00007 -0.00079 -0.00072 0.56954 D77 2.55764 0.00002 -0.00047 -0.00063 -0.00110 2.55654 D78 -1.61824 0.00001 0.00031 -0.00066 -0.00035 -1.61858 D79 1.44831 -0.00001 -0.00162 0.00040 -0.00122 1.44709 D80 -0.65484 0.00000 -0.00152 0.00033 -0.00119 -0.65603 D81 -2.78846 -0.00002 -0.00199 0.00027 -0.00172 -2.79018 D82 -0.60105 0.00002 -0.00089 0.00013 -0.00076 -0.60181 D83 -2.70420 0.00003 -0.00079 0.00006 -0.00073 -2.70492 D84 1.44537 0.00001 -0.00126 0.00000 -0.00126 1.44411 D85 -2.70482 0.00001 -0.00149 0.00017 -0.00132 -2.70614 D86 1.47521 0.00001 -0.00139 0.00010 -0.00128 1.47393 D87 -0.65841 -0.00000 -0.00186 0.00004 -0.00182 -0.66022 D88 -0.01027 -0.00002 -0.00174 -0.00104 -0.00278 -0.01305 D89 3.13451 0.00000 -0.00099 -0.00041 -0.00140 3.13310 D90 3.13371 -0.00002 -0.00074 -0.00073 -0.00147 3.13223 D91 -0.00471 0.00000 0.00001 -0.00010 -0.00010 -0.00481 D92 0.00918 0.00004 -0.00029 0.00135 0.00105 0.01024 D93 -3.13494 0.00002 -0.00089 0.00084 -0.00004 -3.13499 D94 -3.13883 0.00001 0.00067 0.00011 0.00078 -3.13805 D95 0.00023 -0.00000 0.00007 -0.00039 -0.00032 -0.00009 Item Value Threshold Converged? Maximum Force 0.000498 0.002500 YES RMS Force 0.000083 0.001667 YES Maximum Displacement 0.133444 0.010000 NO RMS Displacement 0.016893 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.605036 0.000000 3 O 1.608169 2.463963 0.000000 4 O 1.625503 2.502825 2.586101 0.000000 5 O 6.235067 4.805778 7.167325 6.857399 0.000000 6 O 4.459995 2.881657 5.048881 4.831441 3.046156 7 O 1.474834 2.656321 2.585360 2.601909 6.586018 8 N 8.134403 7.509902 8.445892 7.043177 8.911318 9 N 5.970117 4.625420 6.574405 5.713514 4.384485 10 N 7.446490 6.302297 7.758840 6.912081 6.565502 11 N 6.433860 5.976280 7.067790 5.196188 7.741447 12 N 4.987011 4.159185 5.912231 4.175280 5.383466 13 C 2.633756 1.446692 3.850272 3.098451 3.770387 14 C 5.623427 4.114647 6.334662 5.720265 2.957044 15 C 3.901823 2.395193 4.804554 4.505881 2.457956 16 C 5.163015 3.797530 6.249803 5.590164 1.424245 17 C 5.791039 4.411354 6.826617 5.843772 2.369081 18 C 6.997784 6.311043 7.461706 5.953480 7.681788 19 C 5.675072 4.606631 6.356988 5.055077 5.299925 20 C 6.669113 5.698891 7.136592 5.915788 6.521025 21 C 7.027634 5.698038 7.405768 6.748380 5.372453 22 C 5.455330 4.964116 6.313482 4.289638 6.699640 23 H 2.155155 3.316851 3.111943 0.971247 7.538112 24 H 2.168001 2.516858 0.971682 2.791336 7.108114 25 H 6.122762 4.776293 7.016706 6.947894 0.970215 26 H 8.498858 8.041746 8.804721 7.272351 9.723601 27 H 8.684075 7.947179 8.890764 7.713052 9.103281 28 H 2.774161 2.080205 4.187688 3.386799 3.926285 29 H 2.994279 2.078197 4.250942 2.848231 4.238495 30 H 6.495704 4.928629 7.080696 6.718182 2.943395 31 H 4.001402 2.552671 4.706260 4.952423 2.565599 32 H 5.157774 4.035306 6.438384 5.544186 2.087389 33 H 6.866557 5.483060 7.906988 6.910453 2.485234 34 H 5.553957 4.367646 6.708850 5.336310 3.303001 35 H 7.627504 6.200401 7.919339 7.531760 5.322107 36 H 5.292264 5.072941 6.290106 3.974237 7.095039 6 7 8 9 10 6 O 0.000000 7 O 5.430975 0.000000 8 N 6.561269 9.425404 0.000000 9 N 2.359122 7.091899 4.625492 0.000000 10 N 4.371095 8.741400 3.062330 2.264149 0.000000 11 N 5.560542 7.567477 2.323826 4.045290 3.716404 12 N 3.461663 6.011996 4.170453 2.462925 3.592479 13 C 2.438673 3.270801 7.360281 4.051187 6.026312 14 C 1.424324 6.562953 6.052612 1.454190 3.646404 15 C 1.434048 4.540654 7.555711 3.477181 5.631513 16 C 2.374310 5.584867 7.936138 3.666201 5.929432 17 C 2.376354 6.458800 6.725332 2.514271 4.702270 18 C 5.381856 8.245202 1.352027 3.527995 2.555755 19 C 3.144395 6.831389 3.648177 1.386172 2.300621 20 C 4.246599 7.928732 2.418469 2.207671 1.384377 21 C 3.360550 8.247198 4.274516 1.385195 1.308397 22 C 4.711707 6.483141 3.538951 3.566485 4.026303 23 H 5.718707 2.622373 7.612480 6.553126 7.729700 24 H 4.678302 3.411684 7.758776 6.035361 7.033211 25 H 3.479661 6.314117 9.668189 5.160351 7.350490 26 H 7.363865 9.756598 1.008170 5.518801 4.066501 27 H 6.741721 10.023429 1.007794 4.730254 2.784184 28 H 3.380471 2.875549 8.273947 5.004630 7.040146 29 H 2.665676 3.769814 6.478977 3.591988 5.439038 30 H 2.057677 7.418134 6.595755 2.043741 3.849721 31 H 2.049367 4.493662 8.464965 4.342887 6.419563 32 H 3.304392 5.328402 8.445016 4.481303 6.722023 33 H 3.284656 7.475180 7.163067 3.052928 5.028698 34 H 2.880220 6.222356 6.189992 2.609567 4.638659 35 H 3.614383 8.818701 5.187116 2.147452 2.125363 36 H 5.312250 6.151254 4.378981 4.487995 5.113302 11 12 13 14 15 11 N 0.000000 12 N 2.416105 0.000000 13 C 5.672762 3.499952 0.000000 14 C 5.210807 3.147899 3.353118 0.000000 15 C 6.191327 3.881031 1.523660 2.352724 0.000000 16 C 6.542064 4.136634 2.563920 2.385576 1.544574 17 C 5.504477 3.220600 3.220095 1.537623 2.386916 18 C 1.346187 2.819124 6.058593 4.894590 6.284281 19 C 2.682457 1.342704 4.076569 2.563447 4.015604 20 C 2.375507 2.443129 5.368829 3.636869 5.296868 21 C 4.432127 3.524827 5.318766 2.521787 4.659599 22 C 1.340545 1.337500 4.493299 4.449323 5.113996 23 H 5.654984 4.805809 3.790070 6.559447 5.271327 24 H 6.581618 5.556724 3.923418 5.932708 4.714458 25 H 8.426058 6.039129 3.868355 3.715637 2.643149 26 H 2.512473 4.724034 7.932289 6.916912 8.275546 27 H 3.239991 4.778024 7.835107 6.181807 7.865441 28 H 6.436389 4.269829 1.096770 4.196780 2.159889 29 H 4.662719 2.509147 1.094190 3.230672 2.171643 30 H 6.059102 4.159299 4.257082 1.096039 3.019046 31 H 7.181084 4.929121 2.140286 3.143802 1.097550 32 H 6.820231 4.424203 2.663384 3.351016 2.209350 33 H 6.111340 3.994071 4.270132 2.199945 3.340636 34 H 4.718136 2.435452 3.118535 2.170198 2.814077 35 H 5.511090 4.512986 5.848886 2.786300 4.949562 36 H 2.056353 2.058428 4.581154 5.175657 5.454259 16 17 18 19 20 16 C 0.000000 17 C 1.524856 0.000000 18 C 6.644266 5.475144 0.000000 19 C 4.290564 3.153050 2.385663 0.000000 20 C 5.620988 4.411904 1.411186 1.397980 0.000000 21 C 4.886717 3.725976 3.512857 2.206299 2.116973 22 C 5.418147 4.516176 2.304721 2.217430 2.662217 23 H 6.244870 6.538874 6.556051 5.810038 6.655079 24 H 6.208567 6.616090 6.840898 5.836784 6.490702 25 H 1.959795 3.219486 8.421860 6.038527 7.284955 26 H 8.676100 7.500154 2.042713 4.428132 3.321528 27 H 8.249913 7.005443 2.053229 4.005265 2.630763 28 H 2.788575 3.734672 6.952195 5.001347 6.331632 29 H 2.873052 3.027511 5.155662 3.305489 4.601350 30 H 2.901787 2.188605 5.560760 3.377306 4.202122 31 H 2.190753 3.303070 7.230607 4.995769 6.208515 32 H 1.099460 2.195651 7.116019 4.863539 6.242861 33 H 2.179115 1.092198 5.989182 3.794720 4.897219 34 H 2.165330 1.092065 4.892824 2.729546 4.045950 35 H 5.121186 4.073382 4.546934 3.234347 3.174139 36 H 5.732310 5.012545 3.266271 3.206062 3.749688 21 22 23 24 25 21 C 0.000000 22 C 4.354465 0.000000 23 H 7.616597 4.755555 0.000000 24 H 6.736893 5.953212 3.493227 0.000000 25 H 6.154760 7.337257 7.593451 7.051962 0.000000 26 H 5.260900 3.845245 7.739259 8.151132 10.462928 27 H 4.085351 4.353332 8.350582 8.137494 9.876714 28 H 6.315878 5.178385 3.848273 4.492223 3.850882 29 H 4.900278 3.437024 3.519950 4.220657 4.541154 30 H 2.564679 5.422994 7.581493 6.637357 3.715503 31 H 5.385651 6.133463 5.703918 4.686375 2.375238 32 H 5.777035 5.591717 6.054138 6.542816 2.359373 33 H 4.027395 5.217593 7.578695 7.689160 3.434078 34 H 3.917162 3.641443 5.950462 6.528234 4.065657 35 H 1.082863 5.417893 8.433045 7.237787 6.081605 36 H 5.390229 1.087805 4.233576 6.074915 7.660243 26 27 28 29 30 26 H 0.000000 27 H 1.748588 0.000000 28 H 8.795682 8.803156 0.000000 29 H 7.003397 7.030931 1.798899 0.000000 30 H 7.523130 6.571478 5.052108 4.274995 0.000000 31 H 9.197951 8.722042 2.517007 3.057328 3.542739 32 H 9.105189 8.860679 2.473833 2.928647 3.953167 33 H 7.963719 7.375412 4.680731 4.083791 2.407636 34 H 6.872338 6.605861 3.596344 2.586553 3.045711 35 H 6.189778 4.854214 6.826494 5.595906 2.379802 36 H 4.493322 5.271332 5.075489 3.501433 6.208671 31 32 33 34 35 31 H 0.000000 32 H 2.778606 0.000000 33 H 4.123342 2.717613 0.000000 34 H 3.864279 2.422538 1.784363 0.000000 35 H 5.517181 6.107482 4.218835 4.510501 0.000000 36 H 6.454577 5.705700 5.737981 4.036415 6.437748 36 36 H 0.000000 Framework group C1[X(C10H14N5O6P)] Deg. of freedom 102 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.370683 -1.543438 0.238610 2 8 0 -2.465607 -0.265367 0.590052 3 8 0 -3.597414 -2.143868 1.713155 4 8 0 -2.290701 -2.517821 -0.486977 5 8 0 -1.143553 4.242640 -0.422641 6 8 0 -0.356162 1.657930 0.983901 7 8 0 -4.616589 -1.352246 -0.527090 8 7 0 4.714171 -2.439900 0.242436 9 7 0 1.910012 1.230554 0.486643 10 7 0 3.770161 0.259712 1.337337 11 7 0 2.859489 -2.342974 -1.154320 12 7 0 1.300574 -0.497081 -1.159523 13 6 0 -1.965916 0.563560 -0.485172 14 6 0 0.826102 2.196081 0.399652 15 6 0 -1.488772 1.872853 0.130967 16 6 0 -1.030557 2.911504 -0.916387 17 6 0 0.459299 2.609217 -1.035290 18 6 0 3.610027 -1.787021 -0.184872 19 6 0 2.064865 0.030625 -0.189863 20 6 0 3.221574 -0.539976 0.349383 21 6 0 2.958855 1.284861 1.389828 22 6 0 1.773355 -1.677989 -1.572852 23 1 0 -2.745940 -3.089463 -1.126745 24 1 0 -2.778301 -2.143695 2.235859 25 1 0 -2.079202 4.422442 -0.239476 26 1 0 4.925591 -3.349017 -0.138633 27 1 0 5.264281 -2.065132 0.999123 28 1 0 -2.780463 0.758077 -1.193395 29 1 0 -1.143798 0.041481 -0.983978 30 1 0 1.150453 3.059387 0.991935 31 1 0 -2.296530 2.276356 0.754928 32 1 0 -1.561282 2.800570 -1.872858 33 1 0 1.022109 3.481444 -1.374941 34 1 0 0.628449 1.775643 -1.720236 35 1 0 3.061727 2.128206 2.061230 36 1 0 1.199514 -2.169343 -2.355537 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3289952 0.1845709 0.1346252 362 basis functions, 696 primitive gaussians, 362 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2092.7527650364 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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) 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) 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) = -1456.02644349 A.U. after 10 cycles Convg = 0.6659D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000348398 RMS 0.000056947 Step number 19 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.60D+00 RLast= 5.75D-02 DXMaxT set to 5.75D-01 Eigenvalues --- 0.00135 0.00283 0.00356 0.00549 0.01240 Eigenvalues --- 0.01430 0.01796 0.02119 0.02197 0.02235 Eigenvalues --- 0.02337 0.02357 0.02396 0.02540 0.02824 Eigenvalues --- 0.02955 0.03112 0.03445 0.04070 0.04263 Eigenvalues --- 0.04671 0.04873 0.05071 0.05322 0.05446 Eigenvalues --- 0.05482 0.05603 0.05751 0.05945 0.05989 Eigenvalues --- 0.06467 0.06641 0.07028 0.07722 0.08033 Eigenvalues --- 0.09186 0.11575 0.11846 0.13904 0.14245 Eigenvalues --- 0.14445 0.14584 0.15791 0.15965 0.15999 Eigenvalues --- 0.16000 0.16013 0.16018 0.16194 0.16357 Eigenvalues --- 0.16934 0.19395 0.20985 0.21462 0.21983 Eigenvalues --- 0.22155 0.22600 0.23880 0.24137 0.24877 Eigenvalues --- 0.25040 0.25068 0.25353 0.25781 0.27334 Eigenvalues --- 0.27850 0.28591 0.30578 0.33919 0.34087 Eigenvalues --- 0.34209 0.34261 0.34366 0.34508 0.34576 Eigenvalues --- 0.37236 0.39156 0.39865 0.41208 0.41939 Eigenvalues --- 0.43470 0.44018 0.44433 0.48166 0.49879 Eigenvalues --- 0.50147 0.50978 0.51250 0.51806 0.53208 Eigenvalues --- 0.53716 0.56068 0.56544 0.61092 0.61468 Eigenvalues --- 0.62940 0.64856 0.77022 0.81519 0.93223 Eigenvalues --- 0.99248 1.020971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.476 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.02095763 RMS(Int)= 0.00017717 Iteration 2 RMS(Cart)= 0.00026702 RMS(Int)= 0.00004299 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004299 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03308 0.00002 0.00000 -0.00019 -0.00019 3.03289 R2 3.03900 -0.00008 0.00000 -0.00061 -0.00061 3.03839 R3 3.07176 0.00008 0.00000 -0.00003 -0.00003 3.07173 R4 2.78703 0.00021 0.00000 0.00025 0.00025 2.78728 R5 2.73385 0.00007 0.00000 0.00011 0.00011 2.73396 R6 1.83621 0.00035 0.00000 0.00035 0.00035 1.83656 R7 1.83539 0.00034 0.00000 0.00045 0.00045 1.83584 R8 2.69143 0.00002 0.00000 0.00049 0.00049 2.69192 R9 1.83344 0.00001 0.00000 0.00002 0.00002 1.83346 R10 2.69158 0.00005 0.00000 0.00071 0.00071 2.69229 R11 2.70996 -0.00005 0.00000 -0.00008 -0.00009 2.70987 R12 2.55496 0.00011 0.00000 0.00062 0.00062 2.55558 R13 1.90516 0.00013 0.00000 0.00037 0.00037 1.90554 R14 1.90445 0.00012 0.00000 0.00036 0.00036 1.90481 R15 2.74802 -0.00011 0.00000 -0.00109 -0.00109 2.74693 R16 2.61949 0.00017 0.00000 0.00044 0.00044 2.61992 R17 2.61764 0.00013 0.00000 0.00022 0.00022 2.61786 R18 2.61609 0.00019 0.00000 0.00025 0.00025 2.61635 R19 2.47251 -0.00008 0.00000 -0.00022 -0.00022 2.47229 R20 2.54393 -0.00002 0.00000 -0.00019 -0.00019 2.54374 R21 2.53326 -0.00004 0.00000 0.00005 0.00005 2.53331 R22 2.53734 -0.00007 0.00000 -0.00008 -0.00008 2.53726 R23 2.52751 0.00003 0.00000 0.00006 0.00006 2.52756 R24 2.87930 -0.00007 0.00000 -0.00004 -0.00004 2.87926 R25 2.07260 -0.00000 0.00000 0.00006 0.00006 2.07265 R26 2.06772 0.00001 0.00000 -0.00012 -0.00012 2.06760 R27 2.90569 -0.00001 0.00000 -0.00022 -0.00022 2.90547 R28 2.07121 0.00001 0.00000 0.00007 0.00007 2.07128 R29 2.91882 0.00000 0.00000 0.00006 0.00006 2.91888 R30 2.07407 0.00002 0.00000 0.00007 0.00007 2.07414 R31 2.88156 0.00000 0.00000 -0.00025 -0.00025 2.88131 R32 2.07768 0.00000 0.00000 -0.00008 -0.00008 2.07759 R33 2.06396 0.00001 0.00000 -0.00001 -0.00001 2.06395 R34 2.06370 -0.00002 0.00000 0.00003 0.00003 2.06373 R35 2.66676 -0.00003 0.00000 0.00001 0.00001 2.66677 R36 2.64180 -0.00005 0.00000 -0.00008 -0.00008 2.64172 R37 2.04631 0.00006 0.00000 0.00021 0.00021 2.04653 R38 2.05565 0.00006 0.00000 0.00026 0.00026 2.05592 A1 1.74776 -0.00004 0.00000 -0.00094 -0.00094 1.74682 A2 1.77257 -0.00003 0.00000 -0.00041 -0.00041 1.77216 A3 2.07924 0.00002 0.00000 0.00109 0.00109 2.08033 A4 1.85371 0.00005 0.00000 0.00119 0.00119 1.85489 A5 1.98814 0.00000 0.00000 0.00012 0.00012 1.98826 A6 1.99021 -0.00000 0.00000 -0.00100 -0.00100 1.98922 A7 2.08093 0.00019 0.00000 0.00145 0.00145 2.08237 A8 1.95446 0.00005 0.00000 -0.00009 -0.00009 1.95437 A9 1.91285 0.00002 0.00000 0.00022 0.00022 1.91307 A10 1.89143 -0.00000 0.00000 -0.00012 -0.00012 1.89131 A11 1.93369 -0.00003 0.00000 -0.00024 -0.00025 1.93343 A12 2.07973 -0.00001 0.00000 -0.00165 -0.00199 2.07773 A13 2.09845 -0.00001 0.00000 -0.00152 -0.00187 2.09658 A14 2.09979 0.00000 0.00000 -0.00150 -0.00185 2.09794 A15 2.25084 0.00002 0.00000 -0.00052 -0.00052 2.25032 A16 2.18628 0.00000 0.00000 0.00091 0.00091 2.18719 A17 1.84166 -0.00003 0.00000 -0.00007 -0.00007 1.84159 A18 1.80854 -0.00002 0.00000 0.00000 0.00000 1.80854 A19 2.06201 -0.00001 0.00000 0.00005 0.00005 2.06206 A20 1.94869 -0.00003 0.00000 -0.00022 -0.00022 1.94847 A21 1.87547 -0.00005 0.00000 -0.00002 -0.00002 1.87546 A22 1.90184 0.00001 0.00000 0.00084 0.00084 1.90268 A23 1.90175 0.00003 0.00000 -0.00104 -0.00104 1.90070 A24 1.91909 0.00002 0.00000 -0.00009 -0.00009 1.91900 A25 1.93806 0.00001 0.00000 0.00025 0.00025 1.93831 A26 1.92651 -0.00002 0.00000 0.00006 0.00006 1.92658 A27 1.92122 0.00000 0.00000 -0.00084 -0.00084 1.92038 A28 1.86117 0.00001 0.00000 -0.00041 -0.00042 1.86075 A29 1.89819 -0.00001 0.00000 0.00046 0.00046 1.89865 A30 1.99548 -0.00002 0.00000 0.00029 0.00029 1.99577 A31 1.84426 0.00001 0.00000 0.00085 0.00085 1.84511 A32 1.94256 0.00001 0.00000 -0.00034 -0.00034 1.94222 A33 1.93806 -0.00004 0.00000 -0.00143 -0.00142 1.93663 A34 1.84397 0.00004 0.00000 0.00055 0.00055 1.84452 A35 1.87364 0.00001 0.00000 0.00099 0.00100 1.87463 A36 1.97854 -0.00000 0.00000 0.00059 0.00059 1.97913 A37 1.89161 0.00002 0.00000 0.00010 0.00010 1.89171 A38 1.93543 -0.00002 0.00000 -0.00080 -0.00080 1.93463 A39 1.94968 -0.00002 0.00000 -0.00048 -0.00048 1.94920 A40 1.86484 0.00003 0.00000 -0.00030 -0.00030 1.86455 A41 1.93648 -0.00000 0.00000 -0.00010 -0.00010 1.93638 A42 1.78178 -0.00001 0.00000 0.00029 0.00029 1.78207 A43 1.95934 0.00001 0.00000 0.00018 0.00018 1.95953 A44 1.96470 -0.00001 0.00000 0.00041 0.00041 1.96511 A45 1.78602 -0.00000 0.00000 -0.00045 -0.00045 1.78557 A46 1.96260 -0.00000 0.00000 0.00013 0.00013 1.96273 A47 1.92120 0.00000 0.00000 -0.00026 -0.00026 1.92095 A48 1.94917 -0.00001 0.00000 0.00011 0.00011 1.94927 A49 1.93003 0.00001 0.00000 0.00007 0.00007 1.93010 A50 1.91209 0.00001 0.00000 0.00035 0.00035 1.91244 A51 2.07543 -0.00001 0.00000 -0.00008 -0.00008 2.07535 A52 2.13160 0.00002 0.00000 0.00001 0.00001 2.13161 A53 2.07615 -0.00001 0.00000 0.00006 0.00006 2.07621 A54 2.25115 -0.00000 0.00000 -0.00023 -0.00023 2.25093 A55 1.83123 -0.00002 0.00000 -0.00009 -0.00009 1.83114 A56 2.20078 0.00002 0.00000 0.00032 0.00032 2.20110 A57 2.30711 -0.00004 0.00000 0.00011 0.00011 2.30722 A58 1.94699 0.00003 0.00000 0.00010 0.00010 1.94708 A59 2.02908 0.00001 0.00000 -0.00021 -0.00021 2.02887 A60 1.99614 0.00004 0.00000 0.00009 0.00009 1.99623 A61 2.10219 -0.00003 0.00000 -0.00034 -0.00034 2.10185 A62 2.18484 -0.00000 0.00000 0.00026 0.00026 2.18510 A63 2.24964 0.00002 0.00000 -0.00000 -0.00000 2.24964 A64 2.01305 -0.00001 0.00000 -0.00009 -0.00009 2.01296 A65 2.02049 -0.00001 0.00000 0.00010 0.00010 2.02059 D1 3.09557 0.00001 0.00000 -0.00867 -0.00867 3.08690 D2 1.19267 -0.00002 0.00000 -0.00955 -0.00955 1.18312 D3 -1.00901 -0.00000 0.00000 -0.00861 -0.00861 -1.01762 D4 -0.76390 0.00008 0.00000 0.01830 0.01830 -0.74561 D5 1.07406 0.00005 0.00000 0.01784 0.01784 1.09190 D6 -3.00379 0.00009 0.00000 0.01754 0.01754 -2.98625 D7 -2.64163 -0.00004 0.00000 0.00346 0.00346 -2.63817 D8 1.82160 0.00000 0.00000 0.00428 0.00428 1.82588 D9 -0.38248 -0.00004 0.00000 0.00391 0.00391 -0.37858 D10 2.87422 0.00003 0.00000 -0.02511 -0.02511 2.84911 D11 0.79547 0.00004 0.00000 -0.02545 -0.02545 0.77002 D12 -1.30758 0.00003 0.00000 -0.02541 -0.02541 -1.33299 D13 -1.09221 -0.00000 0.00000 -0.00265 -0.00265 -1.09486 D14 -3.02707 0.00000 0.00000 -0.00260 -0.00260 -3.02967 D15 1.10850 -0.00001 0.00000 -0.00285 -0.00285 1.10566 D16 -2.32610 0.00001 0.00000 -0.00601 -0.00601 -2.33211 D17 -0.15235 -0.00002 0.00000 -0.00644 -0.00644 -0.15879 D18 1.94422 -0.00001 0.00000 -0.00683 -0.00683 1.93739 D19 1.91116 0.00002 0.00000 0.00616 0.00616 1.91732 D20 -0.24083 0.00002 0.00000 0.00592 0.00592 -0.23491 D21 -2.30720 0.00002 0.00000 0.00609 0.00609 -2.30112 D22 -0.05483 -0.00012 0.00000 -0.02525 -0.02523 -0.08006 D23 3.09044 -0.00010 0.00000 -0.02225 -0.02223 3.06821 D24 -3.08718 0.00009 0.00000 0.02351 0.02348 -3.06370 D25 0.05810 0.00010 0.00000 0.02651 0.02648 0.08458 D26 1.22137 -0.00003 0.00000 -0.00149 -0.00149 1.21989 D27 -0.87283 -0.00002 0.00000 -0.00053 -0.00053 -0.87336 D28 -3.01514 -0.00003 0.00000 -0.00089 -0.00089 -3.01603 D29 -1.80458 0.00004 0.00000 -0.00569 -0.00569 -1.81027 D30 2.38440 0.00004 0.00000 -0.00473 -0.00473 2.37967 D31 0.24210 0.00003 0.00000 -0.00509 -0.00509 0.23700 D32 0.08759 0.00007 0.00000 -0.00341 -0.00341 0.08418 D33 -3.06096 0.00007 0.00000 -0.00221 -0.00220 -3.06316 D34 3.13126 0.00001 0.00000 0.00021 0.00021 3.13147 D35 -0.01730 0.00001 0.00000 0.00141 0.00141 -0.01588 D36 3.06884 -0.00006 0.00000 0.00186 0.00186 3.07070 D37 -0.07786 -0.00006 0.00000 0.00330 0.00330 -0.07455 D38 0.02049 -0.00001 0.00000 -0.00149 -0.00149 0.01900 D39 -3.12620 -0.00001 0.00000 -0.00004 -0.00004 -3.12625 D40 -3.13547 -0.00001 0.00000 0.00045 0.00045 -3.13503 D41 0.00172 0.00001 0.00000 0.00013 0.00013 0.00185 D42 -0.01377 0.00000 0.00000 0.00085 0.00085 -0.01292 D43 3.13321 -0.00000 0.00000 -0.00068 -0.00068 3.13253 D44 -3.13359 0.00002 0.00000 0.00370 0.00370 -3.12990 D45 0.00443 0.00000 0.00000 0.00079 0.00079 0.00522 D46 0.00109 0.00000 0.00000 -0.00077 -0.00077 0.00032 D47 -3.13952 -0.00002 0.00000 -0.00076 -0.00076 -3.14028 D48 3.13812 0.00001 0.00000 0.00163 0.00163 3.13975 D49 0.00485 0.00000 0.00000 0.00019 0.00019 0.00504 D50 -0.00558 -0.00000 0.00000 0.00027 0.00027 -0.00531 D51 3.13504 0.00002 0.00000 0.00025 0.00025 3.13529 D52 1.15104 0.00001 0.00000 0.00150 0.00150 1.15254 D53 -3.05949 0.00003 0.00000 0.00160 0.00160 -3.05789 D54 -0.90289 0.00000 0.00000 0.00105 0.00105 -0.90184 D55 -3.06449 -0.00000 0.00000 0.00245 0.00245 -3.06204 D56 -0.99183 0.00002 0.00000 0.00255 0.00255 -0.98928 D57 1.16477 -0.00001 0.00000 0.00200 0.00200 1.16676 D58 -0.92720 -0.00001 0.00000 0.00263 0.00263 -0.92457 D59 1.14545 0.00001 0.00000 0.00274 0.00273 1.14819 D60 -2.98113 -0.00001 0.00000 0.00218 0.00218 -2.97895 D61 0.48236 0.00001 0.00000 0.00425 0.00425 0.48661 D62 2.57613 -0.00001 0.00000 0.00417 0.00417 2.58030 D63 -1.56986 0.00000 0.00000 0.00452 0.00452 -1.56534 D64 2.60981 0.00000 0.00000 0.00307 0.00307 2.61289 D65 -1.57960 -0.00002 0.00000 0.00299 0.00299 -1.57661 D66 0.55759 -0.00001 0.00000 0.00335 0.00335 0.56093 D67 -1.58538 0.00001 0.00000 0.00413 0.00413 -1.58125 D68 0.50839 -0.00001 0.00000 0.00405 0.00405 0.51244 D69 2.64558 0.00000 0.00000 0.00441 0.00441 2.64999 D70 -1.45513 -0.00003 0.00000 -0.00247 -0.00247 -1.45760 D71 0.53187 -0.00001 0.00000 -0.00285 -0.00285 0.52901 D72 2.63993 -0.00002 0.00000 -0.00210 -0.00210 2.63783 D73 2.70195 -0.00001 0.00000 -0.00142 -0.00142 2.70052 D74 -1.59424 0.00001 0.00000 -0.00181 -0.00181 -1.59605 D75 0.51382 -0.00000 0.00000 -0.00106 -0.00106 0.51276 D76 0.56954 -0.00001 0.00000 -0.00138 -0.00138 0.56816 D77 2.55654 0.00001 0.00000 -0.00177 -0.00177 2.55477 D78 -1.61858 -0.00000 0.00000 -0.00102 -0.00102 -1.61960 D79 1.44709 -0.00001 0.00000 -0.00132 -0.00132 1.44577 D80 -0.65603 0.00000 0.00000 -0.00126 -0.00126 -0.65729 D81 -2.79018 -0.00000 0.00000 -0.00183 -0.00183 -2.79201 D82 -0.60181 0.00001 0.00000 -0.00079 -0.00079 -0.60260 D83 -2.70492 0.00002 0.00000 -0.00073 -0.00073 -2.70565 D84 1.44411 0.00001 0.00000 -0.00130 -0.00130 1.44281 D85 -2.70614 0.00000 0.00000 -0.00139 -0.00139 -2.70753 D86 1.47393 0.00002 0.00000 -0.00133 -0.00133 1.47260 D87 -0.66022 0.00001 0.00000 -0.00190 -0.00190 -0.66212 D88 -0.01305 -0.00001 0.00000 -0.00374 -0.00374 -0.01678 D89 3.13310 -0.00002 0.00000 -0.00341 -0.00341 3.12969 D90 3.13223 0.00001 0.00000 -0.00073 -0.00073 3.13150 D91 -0.00481 -0.00000 0.00000 -0.00040 -0.00040 -0.00521 D92 0.01024 -0.00001 0.00000 -0.00100 -0.00100 0.00923 D93 -3.13499 -0.00000 0.00000 -0.00127 -0.00127 -3.13625 D94 -3.13805 -0.00001 0.00000 0.00015 0.00015 -3.13790 D95 -0.00009 0.00000 0.00000 -0.00011 -0.00011 -0.00020 Item Value Threshold Converged? Maximum Force 0.000348 0.002500 YES RMS Force 0.000057 0.001667 YES Maximum Displacement 0.166287 0.010000 NO RMS Displacement 0.020947 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.604937 0.000000 3 O 1.607845 2.462674 0.000000 4 O 1.625488 2.502316 2.586982 0.000000 5 O 6.226702 4.805060 7.163028 6.856384 0.000000 6 O 4.463873 2.881066 5.047775 4.854015 3.047905 7 O 1.474966 2.657197 2.585289 2.601167 6.565556 8 N 8.186826 7.525798 8.476026 7.132122 8.909853 9 N 5.994748 4.632402 6.584817 5.766639 4.382341 10 N 7.484181 6.314611 7.779596 6.987561 6.562454 11 N 6.481304 5.987351 7.089827 5.271863 7.741473 12 N 5.021326 4.166629 5.925005 4.229150 5.384108 13 C 2.634831 1.446750 3.849433 3.093465 3.770386 14 C 5.635072 4.117540 6.338116 5.753352 2.955410 15 C 3.898700 2.395207 4.802453 4.509764 2.457793 16 C 5.160402 3.797820 6.248047 5.590905 1.424504 17 C 5.799392 4.413425 6.828736 5.862630 2.368915 18 C 7.045095 6.323864 7.485909 6.035253 7.680651 19 C 5.709731 4.616363 6.372491 5.118078 5.299140 20 C 6.710359 5.711132 7.157713 5.992015 6.519272 21 C 7.057016 5.708083 7.421302 6.812512 5.369128 22 C 5.497485 4.972952 6.330573 4.352989 6.700493 23 H 2.155459 3.315983 3.114953 0.971486 7.530417 24 H 2.167781 2.508153 0.971868 2.800362 7.101019 25 H 6.108731 4.775651 7.011320 6.938522 0.970224 26 H 8.543014 8.048539 8.822658 7.351194 9.722028 27 H 8.725151 7.954563 8.908245 7.793721 9.101057 28 H 2.767183 2.080885 4.186666 3.360183 3.925424 29 H 3.006578 2.077448 4.251309 2.856359 4.240267 30 H 6.502130 4.928955 7.081054 6.749854 2.938256 31 H 3.989625 2.552309 4.701869 4.948800 2.564014 32 H 5.153539 4.035666 6.436673 5.533867 2.087510 33 H 6.873805 5.484971 7.908808 6.928802 2.485410 34 H 5.567254 4.369619 6.712213 5.356618 3.303243 35 H 7.651531 6.208957 7.932368 7.591325 5.317563 36 H 5.332952 5.079971 6.305039 4.025196 7.097026 6 7 8 9 10 6 O 0.000000 7 O 5.427580 0.000000 8 N 6.561361 9.491223 0.000000 9 N 2.358263 7.116087 4.625860 0.000000 10 N 4.372413 8.779936 3.062761 2.264219 0.000000 11 N 5.557067 7.635335 2.323969 4.045284 3.716511 12 N 3.457088 6.061323 4.170805 2.462962 3.592680 13 C 2.437426 3.277117 7.371144 4.056678 6.034830 14 C 1.424700 6.569887 6.052388 1.453613 3.646250 15 C 1.434003 4.530954 7.560186 3.478529 5.634653 16 C 2.374796 5.577763 7.937108 3.666103 5.929243 17 C 2.376186 6.467196 6.723853 2.513929 4.700780 18 C 5.380077 8.305945 1.352356 3.528043 2.555946 19 C 3.142335 6.873094 3.648337 1.386404 2.300773 20 C 4.245864 7.976831 2.418767 2.207748 1.384512 21 C 3.362743 8.273340 4.274814 1.385310 1.308281 22 C 4.707229 6.547021 3.539188 3.566512 4.026474 23 H 5.739646 2.620810 7.724384 6.611815 7.816291 24 H 4.672357 3.410845 7.777271 6.037946 7.046716 25 H 3.483044 6.283395 9.668957 5.159603 7.349486 26 H 7.358392 9.819255 1.008368 5.518021 4.066093 27 H 6.737811 10.075210 1.007983 4.729813 2.784101 28 H 3.379471 2.876766 8.284714 5.008983 7.047537 29 H 2.663206 3.795390 6.489664 3.599087 5.448466 30 H 2.058359 7.414930 6.596508 2.043910 3.850402 31 H 2.050084 4.467135 8.469713 4.342874 6.421794 32 H 3.304381 5.324029 8.447646 4.482357 6.722967 33 H 3.285589 7.481285 7.158562 3.051428 5.024560 34 H 2.877635 6.243071 6.189042 2.610144 4.638141 35 H 3.617724 8.835026 5.187677 2.147442 2.125495 36 H 5.307188 6.221535 4.379204 4.488211 5.113617 11 12 13 14 15 11 N 0.000000 12 N 2.416154 0.000000 13 C 5.681048 3.506514 0.000000 14 C 5.209842 3.146799 3.355382 0.000000 15 C 6.193961 3.882702 1.523638 2.352790 0.000000 16 C 6.543577 4.138294 2.564425 2.384950 1.544605 17 C 5.504057 3.220830 3.221954 1.537509 2.387118 18 C 1.346089 2.819173 6.067728 4.893872 6.287447 19 C 2.682209 1.342659 4.084227 2.562812 4.018141 20 C 2.375468 2.443255 5.377626 3.636335 5.299981 21 C 4.432106 3.524955 5.325860 2.521964 4.662166 22 C 1.340572 1.337530 4.500504 4.448265 5.116069 23 H 5.755723 4.873545 3.784914 6.593394 5.271436 24 H 6.588276 5.555306 3.914195 5.930223 4.707451 25 H 8.427574 6.040788 3.868247 3.715171 2.643988 26 H 2.511574 4.723129 7.937430 6.915164 8.275546 27 H 3.239136 4.777311 7.840561 6.180643 7.865749 28 H 6.445518 4.276764 1.096800 4.197859 2.159825 29 H 4.671057 2.517051 1.094125 3.234273 2.171752 30 H 6.059137 4.158986 4.256986 1.096073 3.016482 31 H 7.184061 4.930869 2.140370 3.142506 1.097585 32 H 6.824048 4.428073 2.664023 3.350862 2.209475 33 H 6.109360 3.993534 4.271775 2.199934 3.340981 34 H 4.718191 2.436052 3.120223 2.169920 2.813640 35 H 5.511201 4.513082 5.854689 2.786655 4.951373 36 H 2.056430 2.058627 4.587291 5.174750 5.456081 16 17 18 19 20 16 C 0.000000 17 C 1.524725 0.000000 18 C 6.645183 5.474139 0.000000 19 C 4.291520 3.152617 2.385477 0.000000 20 C 5.621518 4.410783 1.411192 1.397940 0.000000 21 C 4.886222 3.724732 3.512886 2.206516 2.116991 22 C 5.420015 4.516249 2.304695 2.217250 2.662269 23 H 6.241706 6.558431 6.658417 5.883636 6.745338 24 H 6.201291 6.610768 6.852511 5.841151 6.501489 25 H 1.959950 3.219429 8.422527 6.039212 7.285042 26 H 8.676368 7.499987 2.042010 4.427062 3.320779 27 H 8.249937 7.005401 2.052610 4.004493 2.630196 28 H 2.788030 3.735131 6.961374 5.008336 6.339781 29 H 2.875098 3.031320 5.165126 3.314466 4.610989 30 H 2.898793 2.188287 5.561083 3.377538 4.202534 31 H 2.190226 3.302442 7.233764 4.997776 6.211155 32 H 1.099416 2.195790 7.118822 4.866102 6.244941 33 H 2.179071 1.092194 5.986001 3.792748 4.893837 34 H 2.165273 1.092079 4.892436 2.729676 4.045572 35 H 5.119859 4.071996 4.547165 3.234595 3.174330 36 H 5.734803 5.013193 3.266313 3.206087 3.749876 21 22 23 24 25 21 C 0.000000 22 C 4.354534 0.000000 23 H 7.687397 4.841282 0.000000 24 H 6.746555 5.954104 3.505793 0.000000 25 H 6.153353 7.339274 7.574574 7.045586 0.000000 26 H 5.260196 3.844297 7.845307 8.155479 10.462430 27 H 4.085013 4.352492 8.452603 8.144309 9.875664 28 H 6.321535 5.186679 3.818112 4.483569 3.849646 29 H 4.908582 3.444519 3.533537 4.209384 4.542476 30 H 2.565509 5.422810 7.612683 6.634244 3.711297 31 H 5.386867 6.135983 5.693285 4.680442 2.375266 32 H 5.777384 5.596041 6.039170 6.534623 2.358391 33 H 4.023877 5.216672 7.597387 7.684134 3.433913 34 H 3.916913 3.641831 5.975048 6.521675 4.065724 35 H 1.082977 5.418008 8.497138 7.247226 6.078932 36 H 5.390481 1.087944 4.312412 6.071951 7.663159 26 27 28 29 30 26 H 0.000000 27 H 1.747996 0.000000 28 H 8.801890 8.808981 0.000000 29 H 7.009010 7.037309 1.798910 0.000000 30 H 7.522908 6.571916 5.050509 4.277293 0.000000 31 H 9.197306 8.721215 2.517816 3.057341 3.537600 32 H 9.107971 8.862793 2.473224 2.931163 3.950613 33 H 7.962949 7.374605 4.680733 4.087585 2.408181 34 H 6.873366 6.607098 3.596984 2.590301 3.046068 35 H 6.189365 4.854282 6.830662 5.603100 2.380622 36 H 4.492374 5.270501 5.083622 3.507011 6.208540 31 32 33 34 35 31 H 0.000000 32 H 2.778560 0.000000 33 H 4.122674 2.717348 0.000000 34 H 3.863618 2.423347 1.784591 0.000000 35 H 5.517207 6.106664 4.215342 4.510219 0.000000 36 H 6.457251 5.710942 5.738062 4.037189 6.438026 36 36 H 0.000000 Framework group C1[X(C10H14N5O6P)] Deg. of freedom 102 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.400685 -1.526113 0.241346 2 8 0 -2.463459 -0.270256 0.588124 3 8 0 -3.606688 -2.138723 1.713567 4 8 0 -2.355642 -2.511271 -0.519943 5 8 0 -1.132418 4.234434 -0.424147 6 8 0 -0.347707 1.645598 0.980090 7 8 0 -4.659066 -1.303097 -0.495041 8 7 0 4.735277 -2.437288 0.242008 9 7 0 1.919863 1.224912 0.487594 10 7 0 3.784132 0.260407 1.336662 11 7 0 2.875982 -2.348662 -1.149395 12 7 0 1.313141 -0.506033 -1.156151 13 6 0 -1.960824 0.556722 -0.487306 14 6 0 0.834491 2.187730 0.398480 15 6 0 -1.480355 1.864969 0.128414 16 6 0 -1.020541 2.903221 -0.918682 17 6 0 0.469027 2.599930 -1.036951 18 6 0 3.626740 -1.789212 -0.182268 19 6 0 2.077561 0.024764 -0.188345 20 6 0 3.236244 -0.542143 0.350455 21 6 0 2.970423 1.283525 1.388688 22 6 0 1.788036 -1.686641 -1.568006 23 1 0 -2.835099 -3.064068 -1.158943 24 1 0 -2.779575 -2.145187 2.223831 25 1 0 -2.068277 4.415785 -0.243552 26 1 0 4.936255 -3.354979 -0.124404 27 1 0 5.273507 -2.069118 1.010635 28 1 0 -2.773787 0.753363 -1.196807 29 1 0 -1.139873 0.031354 -0.984435 30 1 0 1.155027 3.052193 0.991217 31 1 0 -2.286896 2.270619 0.752620 32 1 0 -1.551190 2.793407 -1.875274 33 1 0 1.032587 3.471507 -1.377015 34 1 0 0.637874 1.765416 -1.720847 35 1 0 3.071490 2.128007 2.059116 36 1 0 1.214488 -2.180631 -2.349440 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3308422 0.1826525 0.1338727 362 basis functions, 696 primitive gaussians, 362 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2090.9032151768 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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) 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) 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) = -1456.02645104 A.U. after 10 cycles Convg = 0.8078D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000159477 RMS 0.000040332 Step number 20 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.25D+00 RLast= 7.90D-02 DXMaxT set to 5.75D-01 Eigenvalues --- 0.00092 0.00283 0.00370 0.00539 0.01219 Eigenvalues --- 0.01408 0.01592 0.02120 0.02193 0.02225 Eigenvalues --- 0.02336 0.02349 0.02394 0.02549 0.02804 Eigenvalues --- 0.02878 0.03083 0.03495 0.04137 0.04298 Eigenvalues --- 0.04695 0.04864 0.05103 0.05304 0.05443 Eigenvalues --- 0.05476 0.05617 0.05755 0.05980 0.06028 Eigenvalues --- 0.06506 0.06641 0.07092 0.07740 0.08048 Eigenvalues --- 0.09233 0.11573 0.11966 0.13875 0.14265 Eigenvalues --- 0.14461 0.14603 0.15784 0.15989 0.16000 Eigenvalues --- 0.16001 0.16018 0.16048 0.16216 0.16535 Eigenvalues --- 0.16969 0.19643 0.21191 0.21442 0.22003 Eigenvalues --- 0.22159 0.22594 0.23880 0.24121 0.24907 Eigenvalues --- 0.25048 0.25088 0.25329 0.25821 0.27350 Eigenvalues --- 0.27861 0.28534 0.30970 0.33919 0.34090 Eigenvalues --- 0.34214 0.34274 0.34372 0.34512 0.34587 Eigenvalues --- 0.38202 0.39158 0.39861 0.41491 0.42094 Eigenvalues --- 0.43445 0.44026 0.44439 0.48527 0.49455 Eigenvalues --- 0.50204 0.50981 0.51237 0.51680 0.53161 Eigenvalues --- 0.53740 0.55216 0.56131 0.61092 0.61894 Eigenvalues --- 0.62788 0.64645 0.76713 0.77918 0.93228 Eigenvalues --- 0.99057 1.011581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.366 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.01443452 RMS(Int)= 0.00010906 Iteration 2 RMS(Cart)= 0.00014908 RMS(Int)= 0.00003880 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003880 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03289 0.00010 0.00000 -0.00012 -0.00012 3.03277 R2 3.03839 0.00008 0.00000 -0.00047 -0.00047 3.03792 R3 3.07173 0.00011 0.00000 0.00006 0.00006 3.07179 R4 2.78728 0.00009 0.00000 0.00023 0.00023 2.78752 R5 2.73396 0.00005 0.00000 0.00011 0.00011 2.73407 R6 1.83656 0.00016 0.00000 0.00034 0.00034 1.83691 R7 1.83584 0.00010 0.00000 0.00039 0.00039 1.83624 R8 2.69192 -0.00008 0.00000 0.00034 0.00034 2.69227 R9 1.83346 0.00001 0.00000 0.00001 0.00001 1.83347 R10 2.69229 -0.00007 0.00000 0.00055 0.00055 2.69285 R11 2.70987 -0.00002 0.00000 -0.00009 -0.00009 2.70978 R12 2.55558 0.00011 0.00000 0.00073 0.00073 2.55632 R13 1.90554 0.00003 0.00000 0.00037 0.00037 1.90591 R14 1.90481 0.00004 0.00000 0.00036 0.00036 1.90518 R15 2.74693 0.00007 0.00000 -0.00084 -0.00084 2.74609 R16 2.61992 0.00004 0.00000 0.00042 0.00042 2.62035 R17 2.61786 0.00003 0.00000 0.00022 0.00022 2.61808 R18 2.61635 0.00010 0.00000 0.00031 0.00031 2.61665 R19 2.47229 -0.00001 0.00000 -0.00022 -0.00022 2.47208 R20 2.54374 0.00002 0.00000 -0.00014 -0.00014 2.54360 R21 2.53331 -0.00004 0.00000 -0.00000 -0.00000 2.53331 R22 2.53726 -0.00004 0.00000 -0.00012 -0.00012 2.53714 R23 2.52756 0.00004 0.00000 0.00007 0.00007 2.52764 R24 2.87926 -0.00004 0.00000 0.00002 0.00002 2.87928 R25 2.07265 -0.00001 0.00000 0.00003 0.00003 2.07268 R26 2.06760 0.00001 0.00000 -0.00009 -0.00009 2.06751 R27 2.90547 0.00001 0.00000 -0.00015 -0.00015 2.90532 R28 2.07128 0.00000 0.00000 0.00004 0.00004 2.07132 R29 2.91888 0.00002 0.00000 0.00011 0.00011 2.91899 R30 2.07414 -0.00000 0.00000 0.00004 0.00004 2.07418 R31 2.88131 0.00002 0.00000 -0.00016 -0.00016 2.88115 R32 2.07759 0.00001 0.00000 -0.00006 -0.00006 2.07753 R33 2.06395 0.00001 0.00000 0.00001 0.00001 2.06396 R34 2.06373 -0.00002 0.00000 -0.00000 -0.00000 2.06373 R35 2.66677 -0.00006 0.00000 -0.00009 -0.00009 2.66668 R36 2.64172 -0.00001 0.00000 -0.00006 -0.00006 2.64166 R37 2.04653 -0.00001 0.00000 0.00017 0.00017 2.04670 R38 2.05592 -0.00003 0.00000 0.00019 0.00019 2.05611 A1 1.74682 0.00001 0.00000 -0.00073 -0.00073 1.74609 A2 1.77216 0.00003 0.00000 -0.00018 -0.00018 1.77198 A3 2.08033 -0.00005 0.00000 0.00069 0.00069 2.08103 A4 1.85489 0.00001 0.00000 0.00096 0.00096 1.85585 A5 1.98826 0.00001 0.00000 0.00011 0.00011 1.98837 A6 1.98922 0.00000 0.00000 -0.00079 -0.00079 1.98843 A7 2.08237 0.00005 0.00000 0.00125 0.00125 2.08362 A8 1.95437 0.00003 0.00000 -0.00003 -0.00003 1.95435 A9 1.91307 -0.00003 0.00000 -0.00014 -0.00014 1.91292 A10 1.89131 0.00000 0.00000 -0.00005 -0.00005 1.89126 A11 1.93343 0.00002 0.00000 -0.00021 -0.00022 1.93322 A12 2.07773 -0.00001 0.00000 -0.00217 -0.00248 2.07525 A13 2.09658 -0.00001 0.00000 -0.00209 -0.00240 2.09418 A14 2.09794 -0.00002 0.00000 -0.00214 -0.00246 2.09549 A15 2.25032 0.00006 0.00000 -0.00044 -0.00044 2.24987 A16 2.18719 -0.00006 0.00000 0.00045 0.00045 2.18764 A17 1.84159 -0.00001 0.00000 -0.00013 -0.00013 1.84146 A18 1.80854 -0.00002 0.00000 -0.00001 -0.00001 1.80853 A19 2.06206 0.00000 0.00000 0.00004 0.00004 2.06209 A20 1.94847 0.00002 0.00000 -0.00017 -0.00017 1.94830 A21 1.87546 0.00001 0.00000 0.00013 0.00013 1.87559 A22 1.90268 -0.00001 0.00000 0.00061 0.00061 1.90329 A23 1.90070 0.00003 0.00000 -0.00066 -0.00066 1.90004 A24 1.91900 0.00000 0.00000 -0.00005 -0.00005 1.91895 A25 1.93831 -0.00003 0.00000 0.00010 0.00010 1.93841 A26 1.92658 -0.00001 0.00000 -0.00012 -0.00012 1.92646 A27 1.92038 0.00000 0.00000 -0.00074 -0.00074 1.91964 A28 1.86075 -0.00000 0.00000 -0.00031 -0.00032 1.86043 A29 1.89865 -0.00000 0.00000 0.00036 0.00036 1.89901 A30 1.99577 -0.00001 0.00000 0.00038 0.00038 1.99615 A31 1.84511 -0.00001 0.00000 0.00061 0.00061 1.84572 A32 1.94222 0.00002 0.00000 -0.00029 -0.00029 1.94193 A33 1.93663 0.00003 0.00000 -0.00090 -0.00090 1.93573 A34 1.84452 0.00001 0.00000 0.00043 0.00042 1.84494 A35 1.87463 -0.00002 0.00000 0.00064 0.00064 1.87528 A36 1.97913 -0.00004 0.00000 0.00041 0.00041 1.97954 A37 1.89171 0.00001 0.00000 -0.00002 -0.00002 1.89169 A38 1.93463 0.00001 0.00000 -0.00054 -0.00054 1.93408 A39 1.94920 0.00000 0.00000 -0.00024 -0.00024 1.94896 A40 1.86455 0.00004 0.00000 -0.00016 -0.00016 1.86439 A41 1.93638 -0.00001 0.00000 -0.00005 -0.00005 1.93633 A42 1.78207 -0.00004 0.00000 0.00016 0.00016 1.78222 A43 1.95953 0.00001 0.00000 0.00007 0.00007 1.95960 A44 1.96511 -0.00001 0.00000 0.00023 0.00023 1.96534 A45 1.78557 0.00000 0.00000 -0.00033 -0.00033 1.78524 A46 1.96273 -0.00000 0.00000 0.00005 0.00005 1.96278 A47 1.92095 0.00001 0.00000 -0.00016 -0.00016 1.92078 A48 1.94927 -0.00001 0.00000 0.00005 0.00005 1.94932 A49 1.93010 0.00001 0.00000 0.00010 0.00010 1.93020 A50 1.91244 0.00000 0.00000 0.00026 0.00026 1.91270 A51 2.07535 -0.00001 0.00000 -0.00008 -0.00008 2.07527 A52 2.13161 0.00003 0.00000 0.00008 0.00008 2.13169 A53 2.07621 -0.00002 0.00000 -0.00001 -0.00001 2.07619 A54 2.25093 0.00004 0.00000 -0.00013 -0.00013 2.25079 A55 1.83114 0.00001 0.00000 -0.00005 -0.00005 1.83110 A56 2.20110 -0.00004 0.00000 0.00018 0.00018 2.20128 A57 2.30722 -0.00005 0.00000 0.00001 0.00001 2.30723 A58 1.94708 -0.00000 0.00000 0.00004 0.00004 1.94713 A59 2.02887 0.00005 0.00000 -0.00005 -0.00005 2.02882 A60 1.99623 0.00002 0.00000 0.00012 0.00012 1.99636 A61 2.10185 0.00000 0.00000 -0.00030 -0.00030 2.10155 A62 2.18510 -0.00002 0.00000 0.00017 0.00017 2.18527 A63 2.24964 -0.00001 0.00000 0.00002 0.00002 2.24965 A64 2.01296 0.00001 0.00000 -0.00005 -0.00005 2.01291 A65 2.02059 -0.00000 0.00000 0.00003 0.00003 2.02062 D1 3.08690 0.00004 0.00000 -0.00628 -0.00628 3.08062 D2 1.18312 0.00003 0.00000 -0.00704 -0.00704 1.17608 D3 -1.01762 0.00003 0.00000 -0.00631 -0.00631 -1.02393 D4 -0.74561 0.00003 0.00000 0.01538 0.01538 -0.73022 D5 1.09190 0.00006 0.00000 0.01519 0.01519 1.10709 D6 -2.98625 0.00007 0.00000 0.01498 0.01498 -2.97127 D7 -2.63817 -0.00002 0.00000 0.00224 0.00224 -2.63592 D8 1.82588 -0.00004 0.00000 0.00282 0.00282 1.82870 D9 -0.37858 -0.00006 0.00000 0.00249 0.00249 -0.37608 D10 2.84911 0.00009 0.00000 -0.01726 -0.01726 2.83185 D11 0.77002 0.00009 0.00000 -0.01761 -0.01761 0.75240 D12 -1.33299 0.00008 0.00000 -0.01744 -0.01744 -1.35043 D13 -1.09486 -0.00000 0.00000 -0.00210 -0.00210 -1.09696 D14 -3.02967 0.00002 0.00000 -0.00208 -0.00208 -3.03175 D15 1.10566 0.00001 0.00000 -0.00223 -0.00223 1.10342 D16 -2.33211 0.00001 0.00000 -0.00456 -0.00456 -2.33667 D17 -0.15879 0.00000 0.00000 -0.00475 -0.00475 -0.16354 D18 1.93739 0.00002 0.00000 -0.00508 -0.00508 1.93231 D19 1.91732 -0.00005 0.00000 0.00457 0.00457 1.92189 D20 -0.23491 -0.00002 0.00000 0.00433 0.00433 -0.23058 D21 -2.30112 -0.00003 0.00000 0.00443 0.00443 -2.29669 D22 -0.08006 -0.00013 0.00000 -0.02353 -0.02350 -0.10356 D23 3.06821 -0.00013 0.00000 -0.02173 -0.02170 3.04651 D24 -3.06370 0.00012 0.00000 0.02261 0.02258 -3.04111 D25 0.08458 0.00012 0.00000 0.02441 0.02438 0.10896 D26 1.21989 -0.00004 0.00000 -0.00326 -0.00326 1.21663 D27 -0.87336 -0.00004 0.00000 -0.00257 -0.00257 -0.87593 D28 -3.01603 -0.00005 0.00000 -0.00288 -0.00288 -3.01891 D29 -1.81027 0.00006 0.00000 -0.00164 -0.00164 -1.81191 D30 2.37967 0.00006 0.00000 -0.00095 -0.00095 2.37872 D31 0.23700 0.00005 0.00000 -0.00126 -0.00126 0.23574 D32 0.08418 0.00007 0.00000 0.00062 0.00062 0.08481 D33 -3.06316 0.00004 0.00000 -0.00043 -0.00043 -3.06360 D34 3.13147 -0.00002 0.00000 -0.00071 -0.00071 3.13075 D35 -0.01588 -0.00005 0.00000 -0.00177 -0.00177 -0.01765 D36 3.07070 -0.00003 0.00000 -0.00039 -0.00039 3.07030 D37 -0.07455 -0.00008 0.00000 -0.00089 -0.00089 -0.07544 D38 0.01900 0.00005 0.00000 0.00094 0.00094 0.01994 D39 -3.12625 0.00000 0.00000 0.00044 0.00044 -3.12580 D40 -3.13503 -0.00000 0.00000 -0.00017 -0.00017 -3.13520 D41 0.00185 -0.00001 0.00000 -0.00154 -0.00154 0.00031 D42 -0.01292 -0.00002 0.00000 0.00035 0.00035 -0.01257 D43 3.13253 0.00002 0.00000 0.00087 0.00087 3.13340 D44 -3.12990 0.00001 0.00000 0.00293 0.00293 -3.12697 D45 0.00522 0.00001 0.00000 0.00119 0.00119 0.00641 D46 0.00032 -0.00000 0.00000 -0.00099 -0.00099 -0.00067 D47 -3.14028 -0.00000 0.00000 -0.00031 -0.00031 -3.14059 D48 3.13975 -0.00003 0.00000 -0.00097 -0.00097 3.13878 D49 0.00504 0.00000 0.00000 0.00029 0.00029 0.00533 D50 -0.00531 -0.00000 0.00000 0.00023 0.00023 -0.00508 D51 3.13529 -0.00000 0.00000 -0.00046 -0.00046 3.13483 D52 1.15254 0.00000 0.00000 -0.00094 -0.00094 1.15160 D53 -3.05789 0.00001 0.00000 -0.00076 -0.00076 -3.05864 D54 -0.90184 -0.00000 0.00000 -0.00119 -0.00119 -0.90303 D55 -3.06204 0.00000 0.00000 -0.00016 -0.00016 -3.06220 D56 -0.98928 0.00001 0.00000 0.00003 0.00003 -0.98926 D57 1.16676 -0.00000 0.00000 -0.00041 -0.00041 1.16636 D58 -0.92457 -0.00002 0.00000 -0.00027 -0.00027 -0.92484 D59 1.14819 -0.00002 0.00000 -0.00009 -0.00009 1.14810 D60 -2.97895 -0.00002 0.00000 -0.00052 -0.00052 -2.97947 D61 0.48661 0.00001 0.00000 0.00319 0.00319 0.48980 D62 2.58030 -0.00000 0.00000 0.00307 0.00307 2.58337 D63 -1.56534 -0.00000 0.00000 0.00332 0.00332 -1.56202 D64 2.61289 0.00001 0.00000 0.00226 0.00226 2.61515 D65 -1.57661 -0.00000 0.00000 0.00214 0.00214 -1.57447 D66 0.56093 -0.00000 0.00000 0.00240 0.00240 0.56333 D67 -1.58125 0.00001 0.00000 0.00311 0.00311 -1.57814 D68 0.51244 -0.00001 0.00000 0.00299 0.00299 0.51543 D69 2.64999 -0.00001 0.00000 0.00324 0.00324 2.65323 D70 -1.45760 -0.00002 0.00000 -0.00185 -0.00185 -1.45945 D71 0.52901 0.00001 0.00000 -0.00205 -0.00205 0.52696 D72 2.63783 -0.00001 0.00000 -0.00165 -0.00165 2.63618 D73 2.70052 -0.00003 0.00000 -0.00126 -0.00126 2.69926 D74 -1.59605 -0.00000 0.00000 -0.00146 -0.00146 -1.59751 D75 0.51276 -0.00003 0.00000 -0.00106 -0.00106 0.51170 D76 0.56816 -0.00002 0.00000 -0.00112 -0.00112 0.56704 D77 2.55477 0.00001 0.00000 -0.00132 -0.00132 2.55345 D78 -1.61960 -0.00002 0.00000 -0.00092 -0.00092 -1.62052 D79 1.44577 -0.00000 0.00000 -0.00090 -0.00090 1.44487 D80 -0.65729 0.00001 0.00000 -0.00078 -0.00078 -0.65807 D81 -2.79201 0.00001 0.00000 -0.00122 -0.00122 -2.79323 D82 -0.60260 -0.00001 0.00000 -0.00064 -0.00064 -0.60323 D83 -2.70565 0.00000 0.00000 -0.00052 -0.00052 -2.70617 D84 1.44281 0.00001 0.00000 -0.00096 -0.00096 1.44185 D85 -2.70753 0.00001 0.00000 -0.00093 -0.00093 -2.70846 D86 1.47260 0.00002 0.00000 -0.00081 -0.00081 1.47179 D87 -0.66212 0.00002 0.00000 -0.00125 -0.00125 -0.66337 D88 -0.01678 -0.00001 0.00000 -0.00396 -0.00396 -0.02074 D89 3.12969 -0.00001 0.00000 -0.00254 -0.00254 3.12716 D90 3.13150 -0.00001 0.00000 -0.00216 -0.00216 3.12934 D91 -0.00521 -0.00001 0.00000 -0.00074 -0.00074 -0.00595 D92 0.00923 0.00004 0.00000 0.00212 0.00212 0.01135 D93 -3.13625 0.00003 0.00000 0.00099 0.00099 -3.13526 D94 -3.13790 0.00001 0.00000 0.00110 0.00110 -3.13680 D95 -0.00020 0.00000 0.00000 -0.00003 -0.00003 -0.00023 Item Value Threshold Converged? Maximum Force 0.000159 0.002500 YES RMS Force 0.000040 0.001667 YES Maximum Displacement 0.116705 0.010000 NO RMS Displacement 0.014424 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.604871 0.000000 3 O 1.607596 2.461679 0.000000 4 O 1.625522 2.502107 2.587742 0.000000 5 O 6.221498 4.805154 7.160907 6.855261 0.000000 6 O 4.465514 2.879756 5.045362 4.869318 3.049340 7 O 1.475090 2.657784 2.585268 2.600635 6.552356 8 N 8.219664 7.533899 8.489817 7.192281 8.909281 9 N 6.010146 4.635699 6.588703 5.802735 4.380879 10 N 7.505844 6.319235 7.786464 7.037288 6.560528 11 N 6.510540 5.991769 7.098080 5.322032 7.742044 12 N 5.041967 4.168604 5.928354 4.264001 5.385178 13 C 2.635780 1.446808 3.848827 3.090163 3.770435 14 C 5.642092 4.118579 6.338512 5.775637 2.954312 15 C 3.896609 2.395380 4.801054 4.512350 2.457790 16 C 5.159006 3.798260 6.247107 5.590908 1.424686 17 C 5.804764 4.414254 6.829009 5.874820 2.368848 18 C 7.074238 6.329559 7.495676 6.089973 7.680243 19 C 5.730250 4.619722 6.377241 5.159387 5.299000 20 C 6.735173 5.716240 7.165597 6.042662 6.518350 21 C 7.073860 5.711918 7.426222 6.854981 5.366904 22 C 5.523447 4.975992 6.336276 4.394466 6.701748 23 H 2.155537 3.315453 3.116977 0.971694 7.524665 24 H 2.167669 2.501067 0.972049 2.808121 7.095151 25 H 6.100142 4.776403 7.009483 6.931880 0.970230 26 H 8.566996 8.047559 8.823956 7.401489 9.720879 27 H 8.746997 7.954028 8.909452 7.845393 9.099478 28 H 2.762819 2.081386 4.186158 3.341699 3.925182 29 H 3.015307 2.076985 4.251470 2.862542 4.240784 30 H 6.505470 4.928325 7.079434 6.771111 2.934526 31 H 3.982007 2.553019 4.700026 4.946535 2.563026 32 H 5.151470 4.036354 6.436277 5.526031 2.087609 33 H 6.878498 5.485787 7.908971 6.940513 2.485543 34 H 5.575924 4.370095 6.712906 5.369660 3.303455 35 H 7.665193 6.212371 7.936485 7.631098 5.314254 36 H 5.357914 5.081753 6.309305 4.057734 7.099187 6 7 8 9 10 6 O 0.000000 7 O 5.424133 0.000000 8 N 6.560871 9.534287 0.000000 9 N 2.357525 7.131713 4.626294 0.000000 10 N 4.371864 8.802883 3.063155 2.264313 0.000000 11 N 5.553862 7.680138 2.324188 4.045327 3.716552 12 N 3.453012 6.093886 4.171210 2.463030 3.592814 13 C 2.436638 3.281858 7.378979 4.060867 6.040038 14 C 1.424993 6.574026 6.052355 1.453171 3.646023 15 C 1.433954 4.524334 7.563176 3.479451 5.635860 16 C 2.375186 5.573974 7.938315 3.666099 5.929296 17 C 2.376070 6.473536 6.723613 2.513801 4.700694 18 C 5.378051 8.345506 1.352744 3.528121 2.556053 19 C 3.139737 6.899636 3.648630 1.386629 2.300913 20 C 4.244349 8.007356 2.419113 2.207859 1.384673 21 C 3.363033 8.288428 4.275098 1.385427 1.308167 22 C 4.703388 6.589652 3.539464 3.566581 4.026557 23 H 5.753910 2.619448 7.801462 6.652332 7.874500 24 H 4.665209 3.410121 7.782487 6.035109 7.047290 25 H 3.485791 6.263368 9.669887 5.159212 7.348741 26 H 7.352327 9.857309 1.008564 5.516967 4.065320 27 H 6.732864 10.105435 1.008175 4.729163 2.783801 28 H 3.378888 2.878636 8.293616 5.013114 7.052908 29 H 2.662391 3.813337 6.498893 3.605361 5.455996 30 H 2.058886 7.411709 6.597176 2.044003 3.850919 31 H 2.050531 4.448683 8.472545 4.342703 6.421827 32 H 3.304347 5.323084 8.450227 4.483166 6.724053 33 H 3.286267 7.486246 7.156484 3.050453 5.023310 34 H 2.875750 6.258163 6.189505 2.610766 4.639098 35 H 3.619144 8.843494 5.188144 2.147446 2.125564 36 H 5.302928 6.268854 4.379469 4.488402 5.113800 11 12 13 14 15 11 N 0.000000 12 N 2.416198 0.000000 13 C 5.686809 3.510795 0.000000 14 C 5.209201 3.146088 3.357175 0.000000 15 C 6.195544 3.883517 1.523649 2.352815 0.000000 16 C 6.545216 4.140066 2.564829 2.384500 1.544665 17 C 5.504603 3.221965 3.223381 1.537428 2.387249 18 C 1.346015 2.819217 6.074106 4.893367 6.289336 19 C 2.682035 1.342596 4.089122 2.562343 4.019293 20 C 2.375356 2.443278 5.383482 3.635922 5.301602 21 C 4.432045 3.525032 5.330260 2.521968 4.663118 22 C 1.340570 1.337569 4.505500 4.447602 5.117339 23 H 5.824554 4.919319 3.781629 6.616623 5.271414 24 H 6.585406 5.547884 3.906914 5.925022 4.701250 25 H 8.429099 6.042456 3.868257 3.715000 2.644836 26 H 2.510484 4.721923 7.939436 6.913293 8.273888 27 H 3.238014 4.776262 7.842743 6.179311 7.864269 28 H 6.453310 4.282904 1.096814 4.199394 2.159809 29 H 4.678007 2.522989 1.094078 3.237440 2.171799 30 H 6.059246 4.158912 4.257000 1.096095 3.014549 31 H 7.185595 4.931532 2.140384 3.141492 1.097608 32 H 6.827546 4.431589 2.664373 3.350710 2.209551 33 H 6.109173 3.994479 4.273041 2.199898 3.341221 34 H 4.719437 2.437918 3.121563 2.169729 2.813317 35 H 5.511249 4.513147 5.858326 2.786760 4.951894 36 H 2.056476 2.058765 4.591418 5.174198 5.457180 16 17 18 19 20 16 C 0.000000 17 C 1.524638 0.000000 18 C 6.646258 5.474181 0.000000 19 C 4.292567 3.153264 2.385370 0.000000 20 C 5.622196 4.410784 1.411144 1.397907 0.000000 21 C 4.885944 3.724607 3.512860 2.206678 2.117023 22 C 5.421995 4.517185 2.304655 2.217104 2.662202 23 H 6.239235 6.571627 6.728499 5.933321 6.806669 24 H 6.194896 6.604336 6.852867 5.837003 6.501166 25 H 1.960081 3.219451 8.423301 6.039954 7.285284 26 H 8.676479 7.500576 2.041067 4.425755 3.319721 27 H 8.249858 7.006185 2.051737 4.003498 2.629417 28 H 2.788474 3.736702 6.969009 5.014032 6.346295 29 H 2.875594 3.033464 5.173161 3.321503 4.618915 30 H 2.896532 2.188023 5.561350 3.377808 4.202891 31 H 2.189902 3.301980 7.235319 4.998261 6.212084 32 H 1.099383 2.195851 7.121429 4.868446 6.246887 33 H 2.179034 1.092199 5.984852 3.792760 4.892680 34 H 2.165266 1.092079 4.893263 2.731122 4.046435 35 H 5.118809 4.071461 4.547298 3.234785 3.174503 36 H 5.737309 5.014568 3.266330 3.206071 3.749908 21 22 23 24 25 21 C 0.000000 22 C 4.354547 0.000000 23 H 7.735083 4.899697 0.000000 24 H 6.746004 5.948014 3.515999 0.000000 25 H 6.152297 7.341265 7.561125 7.041245 0.000000 26 H 5.259136 3.843086 7.915674 8.146913 10.461689 27 H 4.084458 4.351313 8.520085 8.137342 9.874529 28 H 6.325704 5.194037 3.797360 4.476911 3.848753 29 H 4.915275 3.450522 3.543753 4.201154 4.542675 30 H 2.566144 5.422813 7.633787 6.628658 3.708326 31 H 5.386432 6.137345 5.685832 4.676052 2.375651 32 H 5.777862 5.599978 6.028436 6.528132 2.357660 33 H 4.022709 5.217246 7.609866 7.677882 3.433782 34 H 3.917719 3.643363 5.991849 6.514137 4.065814 35 H 1.083068 5.418070 8.540423 7.247436 6.076817 36 H 5.390618 1.088045 4.365884 6.063511 7.665878 26 27 28 29 30 26 H 0.000000 27 H 1.747097 0.000000 28 H 8.806033 8.812614 0.000000 29 H 7.013069 7.042025 1.798811 0.000000 30 H 7.522255 6.571924 5.049842 4.279455 0.000000 31 H 9.194560 8.718257 2.517628 3.057397 3.533736 32 H 9.110253 8.864529 2.473884 2.931170 3.948661 33 H 7.963999 7.375809 4.682022 4.089583 2.408504 34 H 6.875315 6.609242 3.599100 2.592193 3.046309 35 H 6.188543 4.854096 6.833667 5.609066 2.381163 36 H 4.491217 5.269321 5.090921 3.511110 6.208595 31 32 33 34 35 31 H 0.000000 32 H 2.778606 0.000000 33 H 4.122193 2.717157 0.000000 34 H 3.863143 2.423886 1.784761 0.000000 35 H 5.516050 6.106095 4.213731 4.510638 0.000000 36 H 6.458750 5.715660 5.739419 4.038991 6.438200 36 36 H 0.000000 Framework group C1[X(C10H14N5O6P)] Deg. of freedom 102 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.418441 -1.516050 0.243738 2 8 0 -2.459933 -0.275278 0.586314 3 8 0 -3.606066 -2.139559 1.713567 4 8 0 -2.398969 -2.505723 -0.545913 5 8 0 -1.126809 4.229359 -0.423898 6 8 0 -0.342438 1.636935 0.977020 7 8 0 -4.686719 -1.271406 -0.468660 8 7 0 4.749816 -2.433898 0.240610 9 7 0 1.926062 1.222360 0.487163 10 7 0 3.791572 0.260928 1.337241 11 7 0 2.886809 -2.351511 -1.146571 12 7 0 1.320658 -0.511640 -1.153950 13 6 0 -1.958324 0.552335 -0.489185 14 6 0 0.839263 2.182817 0.397190 15 6 0 -1.475510 1.859586 0.126845 16 6 0 -1.015381 2.898373 -0.919669 17 6 0 0.474049 2.594953 -1.038236 18 6 0 3.637729 -1.789477 -0.181172 19 6 0 2.084902 0.021236 -0.187234 20 6 0 3.245189 -0.542860 0.350981 21 6 0 2.976499 1.282855 1.388457 22 6 0 1.797461 -1.691764 -1.565116 23 1 0 -2.896223 -3.044770 -1.183373 24 1 0 -2.772859 -2.148137 2.214138 25 1 0 -2.062831 4.411455 -0.244874 26 1 0 4.940330 -3.359328 -0.112216 27 1 0 5.276167 -2.072622 1.020899 28 1 0 -2.771810 0.750524 -1.197679 29 1 0 -1.138714 0.026229 -0.987642 30 1 0 1.156838 3.047963 0.990563 31 1 0 -2.281034 2.266079 0.751856 32 1 0 -1.546269 2.789580 -1.876207 33 1 0 1.037689 3.466482 -1.378305 34 1 0 0.642754 1.760216 -1.721894 35 1 0 3.076361 2.128262 2.058046 36 1 0 1.223985 -2.187796 -2.345448 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3319761 0.1815059 0.1334212 362 basis functions, 696 primitive gaussians, 362 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2089.7894213465 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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) 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) 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) = -1456.02645704 A.U. after 10 cycles Convg = 0.6713D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000212731 RMS 0.000052409 Step number 21 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.43D+00 RLast= 6.51D-02 DXMaxT set to 5.75D-01 Eigenvalues --- 0.00068 0.00290 0.00353 0.00534 0.01036 Eigenvalues --- 0.01295 0.01432 0.02124 0.02189 0.02219 Eigenvalues --- 0.02306 0.02351 0.02391 0.02508 0.02854 Eigenvalues --- 0.02984 0.03092 0.03455 0.04146 0.04314 Eigenvalues --- 0.04733 0.04861 0.05117 0.05280 0.05403 Eigenvalues --- 0.05488 0.05607 0.05750 0.05980 0.06073 Eigenvalues --- 0.06447 0.06632 0.07083 0.07746 0.08047 Eigenvalues --- 0.09254 0.11568 0.12047 0.13888 0.14260 Eigenvalues --- 0.14417 0.14588 0.15774 0.15979 0.16000 Eigenvalues --- 0.16001 0.16018 0.16055 0.16143 0.16784 Eigenvalues --- 0.17086 0.19646 0.21247 0.21541 0.22015 Eigenvalues --- 0.22143 0.23347 0.23873 0.24391 0.24958 Eigenvalues --- 0.25038 0.25126 0.25344 0.26014 0.27336 Eigenvalues --- 0.27899 0.28509 0.31078 0.33918 0.34092 Eigenvalues --- 0.34213 0.34283 0.34372 0.34514 0.34581 Eigenvalues --- 0.38837 0.39107 0.39765 0.41255 0.42335 Eigenvalues --- 0.43408 0.44061 0.45956 0.47208 0.50101 Eigenvalues --- 0.50544 0.50994 0.51220 0.52043 0.53070 Eigenvalues --- 0.53722 0.55943 0.56342 0.61093 0.62579 Eigenvalues --- 0.62911 0.64673 0.77201 0.79729 0.93205 Eigenvalues --- 0.99640 1.011161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.308 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.01511112 RMS(Int)= 0.00016778 Iteration 2 RMS(Cart)= 0.00019341 RMS(Int)= 0.00008643 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008643 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03277 0.00015 0.00000 -0.00011 -0.00011 3.03266 R2 3.03792 0.00021 0.00000 -0.00055 -0.00055 3.03737 R3 3.07179 0.00011 0.00000 0.00017 0.00017 3.07196 R4 2.78752 -0.00002 0.00000 0.00035 0.00035 2.78786 R5 2.73407 -0.00002 0.00000 0.00012 0.00012 2.73419 R6 1.83691 -0.00002 0.00000 0.00053 0.00053 1.83744 R7 1.83624 -0.00010 0.00000 0.00058 0.00058 1.83682 R8 2.69227 -0.00017 0.00000 0.00032 0.00032 2.69258 R9 1.83347 0.00001 0.00000 0.00003 0.00003 1.83349 R10 2.69285 -0.00015 0.00000 0.00067 0.00067 2.69352 R11 2.70978 -0.00000 0.00000 -0.00017 -0.00017 2.70961 R12 2.55632 0.00013 0.00000 0.00134 0.00134 2.55766 R13 1.90591 -0.00004 0.00000 0.00061 0.00061 1.90652 R14 1.90518 -0.00003 0.00000 0.00061 0.00061 1.90578 R15 2.74609 0.00019 0.00000 -0.00096 -0.00096 2.74514 R16 2.62035 -0.00011 0.00000 0.00058 0.00058 2.62093 R17 2.61808 -0.00004 0.00000 0.00037 0.00037 2.61845 R18 2.61665 0.00001 0.00000 0.00052 0.00052 2.61718 R19 2.47208 0.00006 0.00000 -0.00031 -0.00032 2.47176 R20 2.54360 0.00005 0.00000 -0.00017 -0.00017 2.54343 R21 2.53331 -0.00002 0.00000 -0.00004 -0.00004 2.53327 R22 2.53714 -0.00002 0.00000 -0.00023 -0.00023 2.53691 R23 2.52764 0.00004 0.00000 0.00013 0.00013 2.52777 R24 2.87928 -0.00004 0.00000 -0.00009 -0.00009 2.87919 R25 2.07268 -0.00001 0.00000 0.00002 0.00002 2.07269 R26 2.06751 0.00001 0.00000 -0.00010 -0.00010 2.06741 R27 2.90532 0.00002 0.00000 -0.00021 -0.00021 2.90511 R28 2.07132 0.00000 0.00000 0.00005 0.00005 2.07137 R29 2.91899 0.00000 0.00000 0.00006 0.00006 2.91906 R30 2.07418 -0.00001 0.00000 0.00008 0.00008 2.07426 R31 2.88115 0.00004 0.00000 -0.00012 -0.00012 2.88103 R32 2.07753 0.00003 0.00000 -0.00005 -0.00005 2.07748 R33 2.06396 0.00000 0.00000 0.00002 0.00002 2.06397 R34 2.06373 -0.00002 0.00000 -0.00003 -0.00003 2.06370 R35 2.66668 -0.00007 0.00000 -0.00023 -0.00023 2.66644 R36 2.64166 0.00003 0.00000 -0.00007 -0.00007 2.64159 R37 2.04670 -0.00007 0.00000 0.00023 0.00023 2.04693 R38 2.05611 -0.00010 0.00000 0.00024 0.00024 2.05635 A1 1.74609 0.00004 0.00000 -0.00094 -0.00094 1.74515 A2 1.77198 0.00007 0.00000 -0.00002 -0.00002 1.77196 A3 2.08103 -0.00009 0.00000 0.00069 0.00069 2.08172 A4 1.85585 -0.00003 0.00000 0.00123 0.00123 1.85708 A5 1.98837 0.00002 0.00000 0.00022 0.00022 1.98858 A6 1.98843 0.00000 0.00000 -0.00107 -0.00107 1.98736 A7 2.08362 -0.00008 0.00000 0.00159 0.00159 2.08521 A8 1.95435 0.00001 0.00000 0.00001 0.00001 1.95435 A9 1.91292 -0.00005 0.00000 -0.00049 -0.00049 1.91244 A10 1.89126 0.00000 0.00000 -0.00004 -0.00004 1.89122 A11 1.93322 0.00004 0.00000 -0.00021 -0.00022 1.93300 A12 2.07525 -0.00000 0.00000 -0.00411 -0.00479 2.07046 A13 2.09418 -0.00001 0.00000 -0.00404 -0.00472 2.08945 A14 2.09549 -0.00003 0.00000 -0.00418 -0.00490 2.09059 A15 2.24987 0.00004 0.00000 -0.00066 -0.00067 2.24921 A16 2.18764 -0.00007 0.00000 0.00045 0.00044 2.18809 A17 1.84146 0.00002 0.00000 -0.00022 -0.00023 1.84123 A18 1.80853 -0.00002 0.00000 -0.00006 -0.00006 1.80847 A19 2.06209 0.00002 0.00000 0.00009 0.00009 2.06218 A20 1.94830 0.00006 0.00000 -0.00017 -0.00017 1.94813 A21 1.87559 0.00003 0.00000 0.00014 0.00014 1.87573 A22 1.90329 -0.00001 0.00000 0.00067 0.00067 1.90396 A23 1.90004 0.00002 0.00000 -0.00063 -0.00063 1.89941 A24 1.91895 -0.00002 0.00000 -0.00021 -0.00021 1.91873 A25 1.93841 -0.00004 0.00000 0.00021 0.00021 1.93861 A26 1.92646 0.00001 0.00000 -0.00015 -0.00015 1.92631 A27 1.91964 0.00005 0.00000 -0.00069 -0.00069 1.91895 A28 1.86043 -0.00001 0.00000 -0.00035 -0.00035 1.86008 A29 1.89901 -0.00001 0.00000 0.00040 0.00040 1.89941 A30 1.99615 -0.00005 0.00000 0.00021 0.00021 1.99636 A31 1.84572 -0.00002 0.00000 0.00072 0.00072 1.84644 A32 1.94193 0.00004 0.00000 -0.00029 -0.00029 1.94165 A33 1.93573 0.00007 0.00000 -0.00096 -0.00096 1.93477 A34 1.84494 -0.00000 0.00000 0.00047 0.00047 1.84541 A35 1.87528 -0.00003 0.00000 0.00082 0.00082 1.87609 A36 1.97954 -0.00009 0.00000 0.00019 0.00019 1.97973 A37 1.89169 0.00002 0.00000 0.00008 0.00008 1.89178 A38 1.93408 0.00004 0.00000 -0.00057 -0.00057 1.93351 A39 1.94896 0.00001 0.00000 -0.00030 -0.00030 1.94865 A40 1.86439 0.00004 0.00000 -0.00001 -0.00001 1.86438 A41 1.93633 -0.00002 0.00000 -0.00004 -0.00004 1.93629 A42 1.78222 -0.00005 0.00000 0.00016 0.00015 1.78238 A43 1.95960 0.00001 0.00000 0.00003 0.00003 1.95962 A44 1.96534 -0.00000 0.00000 0.00018 0.00018 1.96552 A45 1.78524 0.00001 0.00000 -0.00028 -0.00028 1.78496 A46 1.96278 -0.00000 0.00000 -0.00002 -0.00002 1.96276 A47 1.92078 0.00001 0.00000 -0.00017 -0.00017 1.92061 A48 1.94932 -0.00001 0.00000 -0.00009 -0.00009 1.94924 A49 1.93020 0.00001 0.00000 0.00020 0.00020 1.93040 A50 1.91270 -0.00001 0.00000 0.00031 0.00031 1.91302 A51 2.07527 -0.00000 0.00000 -0.00014 -0.00014 2.07513 A52 2.13169 0.00003 0.00000 0.00016 0.00015 2.13184 A53 2.07619 -0.00003 0.00000 -0.00005 -0.00005 2.07614 A54 2.25079 0.00004 0.00000 -0.00017 -0.00017 2.25062 A55 1.83110 0.00003 0.00000 -0.00000 -0.00000 1.83109 A56 2.20128 -0.00007 0.00000 0.00018 0.00018 2.20146 A57 2.30723 -0.00004 0.00000 -0.00003 -0.00003 2.30719 A58 1.94713 -0.00002 0.00000 0.00005 0.00004 1.94717 A59 2.02882 0.00007 0.00000 -0.00001 -0.00001 2.02881 A60 1.99636 -0.00000 0.00000 0.00023 0.00023 1.99659 A61 2.10155 0.00004 0.00000 -0.00042 -0.00042 2.10113 A62 2.18527 -0.00003 0.00000 0.00019 0.00019 2.18545 A63 2.24965 -0.00004 0.00000 -0.00005 -0.00005 2.24961 A64 2.01291 0.00004 0.00000 0.00004 0.00004 2.01295 A65 2.02062 0.00001 0.00000 0.00001 0.00001 2.02063 D1 3.08062 0.00007 0.00000 -0.00697 -0.00697 3.07365 D2 1.17608 0.00007 0.00000 -0.00800 -0.00800 1.16808 D3 -1.02393 0.00006 0.00000 -0.00703 -0.00703 -1.03096 D4 -0.73022 -0.00002 0.00000 0.02091 0.02091 -0.70932 D5 1.10709 0.00007 0.00000 0.02087 0.02087 1.12797 D6 -2.97127 0.00005 0.00000 0.02059 0.02059 -2.95068 D7 -2.63592 -0.00001 0.00000 0.00255 0.00255 -2.63337 D8 1.82870 -0.00007 0.00000 0.00323 0.00323 1.83193 D9 -0.37608 -0.00007 0.00000 0.00274 0.00274 -0.37334 D10 2.83185 0.00011 0.00000 -0.01909 -0.01909 2.81276 D11 0.75240 0.00012 0.00000 -0.01928 -0.01928 0.73312 D12 -1.35043 0.00010 0.00000 -0.01912 -0.01912 -1.36954 D13 -1.09696 0.00000 0.00000 -0.00217 -0.00218 -1.09913 D14 -3.03175 0.00003 0.00000 -0.00221 -0.00221 -3.03396 D15 1.10342 0.00001 0.00000 -0.00240 -0.00240 1.10102 D16 -2.33667 0.00005 0.00000 -0.00427 -0.00427 -2.34095 D17 -0.16354 0.00001 0.00000 -0.00467 -0.00467 -0.16821 D18 1.93231 0.00005 0.00000 -0.00499 -0.00499 1.92732 D19 1.92189 -0.00010 0.00000 0.00428 0.00428 1.92616 D20 -0.23058 -0.00003 0.00000 0.00431 0.00431 -0.22627 D21 -2.29669 -0.00005 0.00000 0.00433 0.00433 -2.29235 D22 -0.10356 -0.00015 0.00000 -0.03565 -0.03557 -0.13913 D23 3.04651 -0.00012 0.00000 -0.03164 -0.03156 3.01495 D24 -3.04111 0.00012 0.00000 0.03283 0.03274 -3.00837 D25 0.10896 0.00015 0.00000 0.03683 0.03675 0.14571 D26 1.21663 -0.00004 0.00000 -0.00538 -0.00538 1.21125 D27 -0.87593 -0.00002 0.00000 -0.00456 -0.00456 -0.88049 D28 -3.01891 -0.00003 0.00000 -0.00485 -0.00485 -3.02376 D29 -1.81191 0.00004 0.00000 0.00050 0.00050 -1.81141 D30 2.37872 0.00005 0.00000 0.00132 0.00132 2.38004 D31 0.23574 0.00005 0.00000 0.00103 0.00103 0.23677 D32 0.08481 0.00005 0.00000 0.00394 0.00394 0.08874 D33 -3.06360 0.00008 0.00000 0.00468 0.00468 -3.05892 D34 3.13075 -0.00002 0.00000 -0.00099 -0.00099 3.12976 D35 -0.01765 0.00001 0.00000 -0.00025 -0.00025 -0.01791 D36 3.07030 -0.00004 0.00000 -0.00444 -0.00445 3.06586 D37 -0.07544 -0.00007 0.00000 -0.00454 -0.00454 -0.07998 D38 0.01994 0.00002 0.00000 0.00033 0.00033 0.02028 D39 -3.12580 -0.00001 0.00000 0.00024 0.00024 -3.12556 D40 -3.13520 0.00002 0.00000 0.00052 0.00052 -3.13468 D41 0.00031 0.00005 0.00000 0.00007 0.00007 0.00038 D42 -0.01257 -0.00005 0.00000 -0.00025 -0.00025 -0.01283 D43 3.13340 -0.00001 0.00000 -0.00015 -0.00016 3.13325 D44 -3.12697 0.00003 0.00000 0.00533 0.00533 -3.12164 D45 0.00641 0.00000 0.00000 0.00145 0.00145 0.00787 D46 -0.00067 0.00001 0.00000 -0.00054 -0.00054 -0.00121 D47 -3.14059 0.00000 0.00000 -0.00073 -0.00073 -3.14132 D48 3.13878 0.00003 0.00000 0.00130 0.00130 3.14007 D49 0.00533 -0.00000 0.00000 0.00041 0.00041 0.00575 D50 -0.00508 -0.00001 0.00000 -0.00040 -0.00040 -0.00549 D51 3.13483 -0.00000 0.00000 -0.00021 -0.00021 3.13462 D52 1.15160 0.00002 0.00000 0.00052 0.00052 1.15213 D53 -3.05864 0.00000 0.00000 0.00057 0.00057 -3.05807 D54 -0.90303 0.00000 0.00000 0.00003 0.00003 -0.90300 D55 -3.06220 0.00002 0.00000 0.00129 0.00129 -3.06090 D56 -0.98926 -0.00000 0.00000 0.00134 0.00134 -0.98792 D57 1.16636 -0.00000 0.00000 0.00080 0.00080 1.16716 D58 -0.92484 -0.00001 0.00000 0.00109 0.00109 -0.92375 D59 1.14810 -0.00003 0.00000 0.00114 0.00114 1.14924 D60 -2.97947 -0.00003 0.00000 0.00060 0.00060 -2.97888 D61 0.48980 0.00001 0.00000 0.00306 0.00306 0.49286 D62 2.58337 -0.00000 0.00000 0.00278 0.00278 2.58615 D63 -1.56202 -0.00001 0.00000 0.00304 0.00304 -1.55897 D64 2.61515 0.00003 0.00000 0.00206 0.00206 2.61720 D65 -1.57447 0.00002 0.00000 0.00178 0.00178 -1.57269 D66 0.56333 0.00001 0.00000 0.00205 0.00205 0.56538 D67 -1.57814 0.00000 0.00000 0.00294 0.00294 -1.57520 D68 0.51543 -0.00001 0.00000 0.00266 0.00266 0.51809 D69 2.65323 -0.00002 0.00000 0.00293 0.00293 2.65616 D70 -1.45945 -0.00002 0.00000 -0.00207 -0.00207 -1.46152 D71 0.52696 0.00001 0.00000 -0.00212 -0.00212 0.52484 D72 2.63618 -0.00001 0.00000 -0.00180 -0.00180 2.63438 D73 2.69926 -0.00004 0.00000 -0.00131 -0.00131 2.69795 D74 -1.59751 -0.00001 0.00000 -0.00136 -0.00136 -1.59887 D75 0.51170 -0.00004 0.00000 -0.00104 -0.00104 0.51066 D76 0.56704 -0.00003 0.00000 -0.00113 -0.00113 0.56591 D77 2.55345 -0.00000 0.00000 -0.00118 -0.00118 2.55227 D78 -1.62052 -0.00003 0.00000 -0.00086 -0.00086 -1.62138 D79 1.44487 -0.00000 0.00000 -0.00080 -0.00080 1.44407 D80 -0.65807 0.00001 0.00000 -0.00057 -0.00057 -0.65864 D81 -2.79323 0.00002 0.00000 -0.00105 -0.00105 -2.79429 D82 -0.60323 -0.00001 0.00000 -0.00053 -0.00053 -0.60376 D83 -2.70617 -0.00000 0.00000 -0.00030 -0.00030 -2.70647 D84 1.44185 0.00001 0.00000 -0.00078 -0.00078 1.44107 D85 -2.70846 0.00001 0.00000 -0.00074 -0.00074 -2.70920 D86 1.47179 0.00001 0.00000 -0.00052 -0.00052 1.47127 D87 -0.66337 0.00002 0.00000 -0.00100 -0.00100 -0.66437 D88 -0.02074 -0.00001 0.00000 -0.00589 -0.00589 -0.02663 D89 3.12716 -0.00004 0.00000 -0.00542 -0.00542 3.12174 D90 3.12934 0.00002 0.00000 -0.00188 -0.00188 3.12746 D91 -0.00595 -0.00001 0.00000 -0.00141 -0.00141 -0.00736 D92 0.01135 -0.00004 0.00000 0.00012 0.00012 0.01147 D93 -3.13526 -0.00002 0.00000 -0.00025 -0.00025 -3.13552 D94 -3.13680 -0.00001 0.00000 0.00083 0.00083 -3.13597 D95 -0.00023 0.00001 0.00000 0.00046 0.00046 0.00023 Item Value Threshold Converged? Maximum Force 0.000213 0.002500 YES RMS Force 0.000052 0.001667 YES Maximum Displacement 0.121009 0.010000 NO RMS Displacement 0.015099 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.604815 0.000000 3 O 1.607306 2.460443 0.000000 4 O 1.625612 2.502111 2.588773 0.000000 5 O 6.215082 4.804845 7.157810 6.853687 0.000000 6 O 4.467882 2.879183 5.043630 4.886514 3.050838 7 O 1.475273 2.658430 2.585354 2.599962 6.536713 8 N 8.247998 7.536815 8.496935 7.250582 8.909638 9 N 6.027224 4.640009 6.594300 5.842378 4.379563 10 N 7.526141 6.321680 7.791113 7.088195 6.559333 11 N 6.534694 5.990280 7.099242 5.369378 7.742797 12 N 5.063540 4.170121 5.932096 4.301970 5.385886 13 C 2.637003 1.446870 3.848079 3.086860 3.770225 14 C 5.650069 4.120403 6.339864 5.800356 2.953462 15 C 3.894170 2.395515 4.799260 4.515175 2.457703 16 C 5.156991 3.798474 6.245577 5.590917 1.424855 17 C 5.810606 4.415448 6.829650 5.888654 2.368922 18 C 7.098707 6.329753 7.498800 6.142599 7.680315 19 C 5.751297 4.622486 6.382091 5.203437 5.298920 20 C 6.757577 5.717962 7.169875 6.093449 6.517938 21 C 7.091161 5.715556 7.431404 6.900056 5.365340 22 C 5.546606 4.975046 6.337883 4.435269 6.702884 23 H 2.155498 3.314986 3.119305 0.972003 7.517740 24 H 2.167615 2.491738 0.972331 2.818846 7.085898 25 H 6.089670 4.776437 7.006106 6.923848 0.970243 26 H 8.579701 8.035344 8.810158 7.443473 9.719214 27 H 8.759091 7.943643 8.897606 7.890475 9.097975 28 H 2.758451 2.081930 4.185677 3.321576 3.924116 29 H 3.025156 2.076543 4.251633 2.870155 4.241551 30 H 6.509517 4.928457 7.078698 6.794569 2.931220 31 H 3.973087 2.553247 4.697081 4.943472 2.561910 32 H 5.148315 4.036416 6.434801 5.517262 2.087706 33 H 6.883506 5.486877 7.909412 6.953836 2.485669 34 H 5.585721 4.371216 6.714419 5.385020 3.303783 35 H 7.679791 6.216304 7.941641 7.673787 5.311689 36 H 5.380131 5.079642 6.309553 4.089329 7.100950 6 7 8 9 10 6 O 0.000000 7 O 5.420612 0.000000 8 N 6.557445 9.573311 0.000000 9 N 2.356826 7.148125 4.627077 0.000000 10 N 4.369304 8.824027 3.063799 2.264512 0.000000 11 N 5.547391 7.720687 2.324626 4.045379 3.716594 12 N 3.448181 6.127203 4.171881 2.463095 3.592990 13 C 2.435719 3.287305 7.382550 4.064580 6.042738 14 C 1.425350 6.578184 6.052375 1.452664 3.645688 15 C 1.433862 4.516837 7.563465 3.480238 5.635418 16 C 2.375561 5.568838 7.939695 3.665940 5.929438 17 C 2.375949 6.479608 6.725376 2.513454 4.701743 18 C 5.372667 8.380911 1.353453 3.528244 2.556173 19 C 3.136132 6.926283 3.649199 1.386936 2.301144 20 C 4.240260 8.035446 2.419725 2.208070 1.384949 21 C 3.362484 8.303138 4.275577 1.385625 1.308000 22 C 4.697287 6.630078 3.539991 3.566701 4.026709 23 H 5.769795 2.617492 7.878026 6.696447 7.934479 24 H 4.656441 3.409138 7.781674 6.033022 7.045063 25 H 3.488662 6.240110 9.670788 5.158998 7.348231 26 H 7.339686 9.885185 1.008885 5.514796 4.063652 27 H 6.721906 10.126537 1.008498 4.727794 2.783137 28 H 3.378062 2.881503 8.298155 5.016158 7.055626 29 H 2.660973 3.833195 6.503786 3.610569 5.460594 30 H 2.059502 7.408012 6.598472 2.044128 3.851799 31 H 2.051082 4.428112 8.471932 4.342590 6.419948 32 H 3.304243 5.320605 8.453167 4.483670 6.725297 33 H 3.286859 7.490610 7.158560 3.049374 5.024554 34 H 2.873976 6.273954 6.192249 2.611017 4.641149 35 H 3.620269 8.851811 5.188842 2.147471 2.125620 36 H 5.296701 6.314222 4.380005 4.488636 5.114080 11 12 13 14 15 11 N 0.000000 12 N 2.416215 0.000000 13 C 5.687637 3.513369 0.000000 14 C 5.208220 3.145197 3.358740 0.000000 15 C 6.193926 3.883304 1.523602 2.352856 0.000000 16 C 6.546448 4.141218 2.564977 2.384099 1.544698 17 C 5.506702 3.223044 3.224519 1.537317 2.387377 18 C 1.345924 2.819243 6.075833 4.892567 6.288143 19 C 2.681781 1.342473 4.092283 2.561750 4.019391 20 C 2.375135 2.443248 5.385947 3.635316 5.300974 21 C 4.431902 3.525098 5.333465 2.521977 4.663410 22 C 1.340550 1.337638 4.506628 4.446694 5.116200 23 H 5.892153 4.968876 3.778355 6.642091 5.271263 24 H 6.576383 5.541070 3.897658 5.919029 4.692218 25 H 8.429835 6.043522 3.868037 3.715122 2.645637 26 H 2.508424 4.719517 7.933012 6.909727 8.266042 27 H 3.235795 4.774090 7.837388 6.176727 7.857297 28 H 6.455969 4.286538 1.096823 4.200167 2.159618 29 H 4.680044 2.526822 1.094028 3.240109 2.171866 30 H 6.059501 4.158780 4.256873 1.096119 3.012696 31 H 7.183212 4.931145 2.140436 3.140638 1.097651 32 H 6.830808 4.434269 2.664360 3.350544 2.209579 33 H 6.112530 3.995869 4.274001 2.199794 3.341360 34 H 4.722824 2.439858 3.122772 2.169499 2.813159 35 H 5.511243 4.513203 5.861345 2.786896 4.952211 36 H 2.056587 2.058935 4.591817 5.173394 5.455978 16 17 18 19 20 16 C 0.000000 17 C 1.524577 0.000000 18 C 6.647127 5.475940 0.000000 19 C 4.293290 3.154202 2.385225 0.000000 20 C 5.622757 4.412107 1.411021 1.397870 0.000000 21 C 4.885810 3.725017 3.512760 2.206890 2.117069 22 C 5.423440 4.519082 2.304621 2.216929 2.662090 23 H 6.236323 6.586293 6.797836 5.986236 6.869025 24 H 6.185881 6.596731 6.847009 5.832732 6.497085 25 H 1.960215 3.219600 8.423609 6.040500 7.285373 26 H 8.675137 7.502742 2.039157 4.423238 3.317560 27 H 8.248782 7.008796 2.049917 4.001542 2.627816 28 H 2.787882 3.737027 6.971929 5.017459 6.349279 29 H 2.876441 3.035686 5.176457 3.326269 4.623119 30 H 2.894412 2.187739 5.561885 3.378194 4.203562 31 H 2.189550 3.301560 7.233106 4.997696 6.210391 32 H 1.099356 2.195904 7.124031 4.870339 6.248805 33 H 2.178924 1.092208 5.987523 3.793729 4.894457 34 H 2.165347 1.092065 4.896231 2.732872 4.048804 35 H 5.117996 4.071201 4.547397 3.235033 3.174734 36 H 5.739096 5.016626 3.266405 3.206036 3.749922 21 22 23 24 25 21 C 0.000000 22 C 4.354561 0.000000 23 H 7.785572 4.958850 0.000000 24 H 6.744682 5.938683 3.529599 0.000000 25 H 6.151730 7.342430 7.545371 7.032744 0.000000 26 H 5.256955 3.840779 7.979505 8.123994 10.458818 27 H 4.083325 4.348976 8.582395 8.117391 9.871986 28 H 6.328367 5.197057 3.774788 4.468553 3.847285 29 H 4.920186 3.452512 3.555921 4.191726 4.543152 30 H 2.567124 5.422893 7.656767 6.621909 3.705884 31 H 5.385385 6.135861 5.676970 4.667560 2.375940 32 H 5.778436 5.603378 6.016314 6.518837 2.356881 33 H 4.022726 5.220134 7.623743 7.670371 3.433638 34 H 3.918863 3.646403 6.011059 6.506404 4.066008 35 H 1.083189 5.418146 8.586620 7.247272 6.075446 36 H 5.390776 1.088173 4.420059 6.052372 7.667498 26 27 28 29 30 26 H 0.000000 27 H 1.745183 0.000000 28 H 8.801977 8.808985 0.000000 29 H 7.009278 7.039539 1.798680 0.000000 30 H 7.520737 6.571641 5.048605 4.281172 0.000000 31 H 9.184183 8.708548 2.517820 3.057467 3.530145 32 H 9.111625 8.865709 2.473094 2.931773 3.946820 33 H 7.970013 7.382163 4.681979 4.091768 2.408677 34 H 6.879581 6.613649 3.599908 2.594434 3.046465 35 H 6.186678 4.853535 6.835757 5.613748 2.381998 36 H 4.489125 5.267013 5.093755 3.511631 6.208647 31 32 33 34 35 31 H 0.000000 32 H 2.778575 0.000000 33 H 4.121613 2.716966 0.000000 34 H 3.862839 2.424435 1.784953 0.000000 35 H 5.514869 6.105703 4.212716 4.511092 0.000000 36 H 6.457472 5.719575 5.742644 4.042012 6.438398 36 36 H 0.000000 Framework group C1[X(C10H14N5O6P)] Deg. of freedom 102 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.435050 -1.505935 0.246435 2 8 0 -2.454193 -0.281592 0.584572 3 8 0 -3.602638 -2.142154 1.712918 4 8 0 -2.443806 -2.499122 -0.574313 5 8 0 -1.122864 4.224314 -0.420871 6 8 0 -0.334872 1.627987 0.974037 7 8 0 -4.713400 -1.237949 -0.439447 8 7 0 4.760596 -2.433740 0.240096 9 7 0 1.934365 1.221776 0.483948 10 7 0 3.799123 0.260713 1.336618 11 7 0 2.893496 -2.355877 -1.142569 12 7 0 1.328808 -0.514762 -1.154519 13 6 0 -1.953648 0.547419 -0.490430 14 6 0 0.845353 2.179073 0.395250 15 6 0 -1.469346 1.853563 0.126661 16 6 0 -1.010888 2.894052 -0.918943 17 6 0 0.478601 2.591992 -1.039440 18 6 0 3.645125 -1.791915 -0.178976 19 6 0 2.093195 0.019359 -0.188775 20 6 0 3.252946 -0.544353 0.350897 21 6 0 2.984376 1.282776 1.386007 22 6 0 1.804718 -1.696316 -1.562826 23 1 0 -2.960432 -3.022568 -1.209839 24 1 0 -2.763706 -2.149498 2.204413 25 1 0 -2.059100 4.406065 -0.242548 26 1 0 4.932700 -3.370754 -0.091920 27 1 0 5.269102 -2.083545 1.037500 28 1 0 -2.767506 0.747268 -1.198042 29 1 0 -1.135057 0.021178 -0.990307 30 1 0 1.159892 3.044669 0.989630 31 1 0 -2.273752 2.259667 0.753438 32 1 0 -1.542792 2.786380 -1.875012 33 1 0 1.041079 3.464395 -1.379217 34 1 0 0.647428 1.757818 -1.723735 35 1 0 3.083828 2.129154 2.054627 36 1 0 1.230947 -2.193741 -2.342233 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3329897 0.1805068 0.1330153 362 basis functions, 696 primitive gaussians, 362 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2088.7994150164 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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) 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) 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) = -1456.02646447 A.U. after 10 cycles Convg = 0.7861D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000401507 RMS 0.000089247 Step number 22 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.30D+00 RLast= 8.86D-02 DXMaxT set to 5.75D-01 Eigenvalues --- 0.00095 0.00291 0.00361 0.00512 0.00752 Eigenvalues --- 0.01274 0.01420 0.02126 0.02169 0.02210 Eigenvalues --- 0.02282 0.02349 0.02389 0.02474 0.02855 Eigenvalues --- 0.02997 0.03080 0.03389 0.04130 0.04309 Eigenvalues --- 0.04745 0.04857 0.05120 0.05291 0.05418 Eigenvalues --- 0.05493 0.05597 0.05749 0.05937 0.06026 Eigenvalues --- 0.06240 0.06632 0.07060 0.07735 0.08060 Eigenvalues --- 0.09074 0.11568 0.12003 0.13894 0.14223 Eigenvalues --- 0.14403 0.14597 0.15742 0.15981 0.16001 Eigenvalues --- 0.16003 0.16018 0.16050 0.16149 0.16732 Eigenvalues --- 0.17004 0.19244 0.21218 0.21537 0.22015 Eigenvalues --- 0.22140 0.23480 0.23877 0.24513 0.24966 Eigenvalues --- 0.25003 0.25105 0.25406 0.26158 0.27287 Eigenvalues --- 0.27900 0.28599 0.30442 0.33918 0.34099 Eigenvalues --- 0.34210 0.34279 0.34324 0.34512 0.34592 Eigenvalues --- 0.38542 0.39171 0.39786 0.41205 0.41816 Eigenvalues --- 0.43409 0.44061 0.46068 0.47416 0.50179 Eigenvalues --- 0.50763 0.50997 0.51274 0.52362 0.53102 Eigenvalues --- 0.53699 0.56118 0.57725 0.61093 0.62543 Eigenvalues --- 0.63441 0.64844 0.77194 0.86298 0.93216 Eigenvalues --- 1.00139 1.037071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.283 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.00538923 RMS(Int)= 0.00003049 Iteration 2 RMS(Cart)= 0.00003132 RMS(Int)= 0.00001690 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001690 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03266 0.00019 0.00000 0.00002 0.00002 3.03268 R2 3.03737 0.00037 0.00000 -0.00010 -0.00010 3.03726 R3 3.07196 0.00007 0.00000 0.00019 0.00019 3.07215 R4 2.78786 -0.00020 0.00000 0.00018 0.00018 2.78804 R5 2.73419 -0.00007 0.00000 0.00005 0.00005 2.73424 R6 1.83744 -0.00031 0.00000 0.00035 0.00035 1.83779 R7 1.83682 -0.00040 0.00000 0.00036 0.00036 1.83718 R8 2.69258 -0.00026 0.00000 0.00000 0.00000 2.69259 R9 1.83349 -0.00000 0.00000 0.00001 0.00001 1.83350 R10 2.69352 -0.00025 0.00000 0.00023 0.00023 2.69376 R11 2.70961 0.00005 0.00000 -0.00011 -0.00011 2.70950 R12 2.55766 0.00023 0.00000 0.00106 0.00106 2.55872 R13 1.90652 -0.00011 0.00000 0.00042 0.00042 1.90694 R14 1.90578 -0.00009 0.00000 0.00043 0.00043 1.90622 R15 2.74514 0.00036 0.00000 -0.00028 -0.00028 2.74486 R16 2.62093 -0.00029 0.00000 0.00036 0.00036 2.62129 R17 2.61845 -0.00016 0.00000 0.00029 0.00030 2.61875 R18 2.61718 -0.00015 0.00000 0.00040 0.00039 2.61757 R19 2.47176 0.00014 0.00000 -0.00021 -0.00021 2.47155 R20 2.54343 0.00006 0.00000 -0.00008 -0.00008 2.54335 R21 2.53327 -0.00000 0.00000 -0.00009 -0.00009 2.53319 R22 2.53691 0.00001 0.00000 -0.00021 -0.00021 2.53670 R23 2.52777 0.00004 0.00000 0.00010 0.00010 2.52787 R24 2.87919 0.00000 0.00000 -0.00011 -0.00011 2.87908 R25 2.07269 -0.00001 0.00000 -0.00002 -0.00002 2.07267 R26 2.06741 -0.00000 0.00000 0.00001 0.00001 2.06742 R27 2.90511 0.00006 0.00000 -0.00004 -0.00004 2.90507 R28 2.07137 -0.00001 0.00000 0.00001 0.00001 2.07137 R29 2.91906 0.00001 0.00000 0.00007 0.00007 2.91913 R30 2.07426 -0.00004 0.00000 0.00004 0.00004 2.07430 R31 2.88103 0.00005 0.00000 0.00001 0.00001 2.88104 R32 2.07748 0.00003 0.00000 -0.00001 -0.00001 2.07747 R33 2.06397 -0.00000 0.00000 0.00002 0.00002 2.06399 R34 2.06370 -0.00000 0.00000 -0.00005 -0.00005 2.06365 R35 2.66644 -0.00008 0.00000 -0.00025 -0.00025 2.66619 R36 2.64159 0.00009 0.00000 -0.00004 -0.00004 2.64155 R37 2.04693 -0.00015 0.00000 0.00011 0.00011 2.04704 R38 2.05635 -0.00019 0.00000 0.00009 0.00009 2.05644 A1 1.74515 0.00008 0.00000 -0.00022 -0.00022 1.74493 A2 1.77196 0.00011 0.00000 0.00011 0.00011 1.77207 A3 2.08172 -0.00012 0.00000 -0.00006 -0.00006 2.08166 A4 1.85708 -0.00009 0.00000 0.00026 0.00026 1.85734 A5 1.98858 0.00002 0.00000 0.00011 0.00011 1.98870 A6 1.98736 0.00001 0.00000 -0.00017 -0.00017 1.98720 A7 2.08521 -0.00026 0.00000 0.00064 0.00064 2.08585 A8 1.95435 -0.00003 0.00000 0.00009 0.00009 1.95444 A9 1.91244 -0.00006 0.00000 -0.00044 -0.00044 1.91199 A10 1.89122 -0.00000 0.00000 -0.00004 -0.00004 1.89118 A11 1.93300 0.00008 0.00000 -0.00005 -0.00005 1.93295 A12 2.07046 0.00000 0.00000 -0.00234 -0.00247 2.06798 A13 2.08945 -0.00001 0.00000 -0.00235 -0.00249 2.08697 A14 2.09059 -0.00005 0.00000 -0.00256 -0.00270 2.08789 A15 2.24921 0.00007 0.00000 -0.00033 -0.00035 2.24886 A16 2.18809 -0.00012 0.00000 -0.00024 -0.00026 2.18783 A17 1.84123 0.00005 0.00000 -0.00025 -0.00025 1.84098 A18 1.80847 -0.00002 0.00000 -0.00007 -0.00007 1.80840 A19 2.06218 0.00004 0.00000 0.00005 0.00005 2.06223 A20 1.94813 0.00011 0.00000 0.00000 0.00000 1.94813 A21 1.87573 0.00007 0.00000 0.00002 0.00002 1.87575 A22 1.90396 -0.00003 0.00000 -0.00012 -0.00012 1.90384 A23 1.89941 0.00002 0.00000 0.00032 0.00032 1.89973 A24 1.91873 -0.00002 0.00000 0.00011 0.00011 1.91884 A25 1.93861 -0.00006 0.00000 -0.00010 -0.00010 1.93852 A26 1.92631 0.00002 0.00000 -0.00023 -0.00023 1.92608 A27 1.91895 0.00007 0.00000 -0.00010 -0.00010 1.91884 A28 1.86008 -0.00001 0.00000 -0.00005 -0.00005 1.86003 A29 1.89941 -0.00001 0.00000 0.00001 0.00001 1.89942 A30 1.99636 -0.00005 0.00000 -0.00001 -0.00001 1.99635 A31 1.84644 -0.00004 0.00000 0.00011 0.00011 1.84656 A32 1.94165 0.00005 0.00000 0.00004 0.00004 1.94169 A33 1.93477 0.00013 0.00000 0.00001 0.00001 1.93477 A34 1.84541 -0.00004 0.00000 0.00019 0.00019 1.84560 A35 1.87609 -0.00005 0.00000 0.00013 0.00013 1.87622 A36 1.97973 -0.00011 0.00000 -0.00011 -0.00011 1.97962 A37 1.89178 0.00001 0.00000 -0.00004 -0.00005 1.89173 A38 1.93351 0.00007 0.00000 -0.00016 -0.00016 1.93335 A39 1.94865 0.00003 0.00000 0.00001 0.00001 1.94866 A40 1.86438 0.00002 0.00000 0.00009 0.00009 1.86447 A41 1.93629 -0.00002 0.00000 0.00004 0.00004 1.93633 A42 1.78238 -0.00005 0.00000 0.00002 0.00002 1.78240 A43 1.95962 0.00001 0.00000 -0.00006 -0.00006 1.95957 A44 1.96552 0.00001 0.00000 -0.00010 -0.00010 1.96543 A45 1.78496 0.00001 0.00000 0.00006 0.00006 1.78503 A46 1.96276 -0.00000 0.00000 -0.00013 -0.00013 1.96263 A47 1.92061 0.00001 0.00000 0.00007 0.00007 1.92068 A48 1.94924 -0.00001 0.00000 -0.00025 -0.00025 1.94899 A49 1.93040 0.00001 0.00000 0.00014 0.00014 1.93053 A50 1.91302 -0.00002 0.00000 0.00011 0.00011 1.91313 A51 2.07513 -0.00001 0.00000 -0.00012 -0.00012 2.07502 A52 2.13184 0.00003 0.00000 0.00016 0.00016 2.13201 A53 2.07614 -0.00003 0.00000 -0.00006 -0.00006 2.07608 A54 2.25062 0.00007 0.00000 -0.00004 -0.00004 2.25058 A55 1.83109 0.00005 0.00000 0.00007 0.00008 1.83117 A56 2.20146 -0.00012 0.00000 -0.00004 -0.00004 2.20142 A57 2.30719 -0.00002 0.00000 -0.00010 -0.00010 2.30709 A58 1.94717 -0.00006 0.00000 -0.00001 -0.00002 1.94715 A59 2.02881 0.00008 0.00000 0.00011 0.00011 2.02892 A60 1.99659 -0.00002 0.00000 0.00022 0.00022 1.99681 A61 2.10113 0.00008 0.00000 -0.00025 -0.00025 2.10088 A62 2.18545 -0.00005 0.00000 0.00003 0.00002 2.18548 A63 2.24961 -0.00008 0.00000 -0.00007 -0.00007 2.24954 A64 2.01295 0.00006 0.00000 0.00009 0.00009 2.01304 A65 2.02063 0.00002 0.00000 -0.00002 -0.00002 2.02061 D1 3.07365 0.00009 0.00000 0.00045 0.00045 3.07411 D2 1.16808 0.00013 0.00000 0.00021 0.00021 1.16829 D3 -1.03096 0.00011 0.00000 0.00038 0.00038 -1.03058 D4 -0.70932 -0.00006 0.00000 0.00578 0.00578 -0.70354 D5 1.12797 0.00006 0.00000 0.00589 0.00589 1.13385 D6 -2.95068 0.00002 0.00000 0.00595 0.00595 -2.94473 D7 -2.63337 0.00000 0.00000 -0.00114 -0.00114 -2.63451 D8 1.83193 -0.00010 0.00000 -0.00101 -0.00101 1.83092 D9 -0.37334 -0.00007 0.00000 -0.00124 -0.00124 -0.37458 D10 2.81276 0.00015 0.00000 0.00338 0.00338 2.81614 D11 0.73312 0.00015 0.00000 0.00330 0.00330 0.73642 D12 -1.36954 0.00012 0.00000 0.00345 0.00345 -1.36609 D13 -1.09913 0.00000 0.00000 -0.00069 -0.00069 -1.09982 D14 -3.03396 0.00004 0.00000 -0.00076 -0.00076 -3.03472 D15 1.10102 0.00003 0.00000 -0.00072 -0.00072 1.10030 D16 -2.34095 0.00006 0.00000 -0.00060 -0.00060 -2.34155 D17 -0.16821 0.00002 0.00000 -0.00071 -0.00071 -0.16892 D18 1.92732 0.00007 0.00000 -0.00068 -0.00068 1.92664 D19 1.92616 -0.00013 0.00000 0.00082 0.00082 1.92698 D20 -0.22627 -0.00004 0.00000 0.00082 0.00082 -0.22545 D21 -2.29235 -0.00008 0.00000 0.00084 0.00084 -2.29151 D22 -0.13913 -0.00012 0.00000 -0.01566 -0.01565 -0.15478 D23 3.01495 -0.00011 0.00000 -0.01423 -0.01421 3.00074 D24 -3.00837 0.00012 0.00000 0.01430 0.01428 -2.99409 D25 0.14571 0.00013 0.00000 0.01574 0.01572 0.16143 D26 1.21125 -0.00001 0.00000 -0.00437 -0.00437 1.20687 D27 -0.88049 -0.00001 0.00000 -0.00422 -0.00422 -0.88471 D28 -3.02376 -0.00001 0.00000 -0.00435 -0.00435 -3.02811 D29 -1.81141 0.00004 0.00000 0.00609 0.00609 -1.80532 D30 2.38004 0.00004 0.00000 0.00624 0.00624 2.38628 D31 0.23677 0.00004 0.00000 0.00611 0.00611 0.24288 D32 0.08874 0.00003 0.00000 0.00784 0.00784 0.09658 D33 -3.05892 0.00003 0.00000 0.00706 0.00706 -3.05186 D34 3.12976 -0.00003 0.00000 -0.00101 -0.00101 3.12875 D35 -0.01791 -0.00002 0.00000 -0.00179 -0.00179 -0.01969 D36 3.06586 0.00001 0.00000 -0.00677 -0.00677 3.05909 D37 -0.07998 -0.00004 0.00000 -0.00815 -0.00815 -0.08814 D38 0.02028 0.00005 0.00000 0.00169 0.00169 0.02197 D39 -3.12556 -0.00000 0.00000 0.00030 0.00030 -3.12526 D40 -3.13468 0.00003 0.00000 -0.00006 -0.00006 -3.13474 D41 0.00038 0.00004 0.00000 -0.00046 -0.00046 -0.00008 D42 -0.01283 -0.00005 0.00000 -0.00077 -0.00077 -0.01360 D43 3.13325 0.00000 0.00000 0.00069 0.00069 3.13394 D44 -3.12164 0.00003 0.00000 0.00230 0.00230 -3.11934 D45 0.00787 0.00001 0.00000 0.00092 0.00092 0.00878 D46 -0.00121 -0.00001 0.00000 -0.00009 -0.00009 -0.00130 D47 -3.14132 0.00002 0.00000 -0.00030 -0.00030 3.14156 D48 3.14007 0.00001 0.00000 -0.00055 -0.00055 3.13952 D49 0.00575 0.00000 0.00000 0.00037 0.00037 0.00612 D50 -0.00549 -0.00000 0.00000 -0.00055 -0.00055 -0.00604 D51 3.13462 -0.00003 0.00000 -0.00034 -0.00034 3.13428 D52 1.15213 0.00002 0.00000 0.00038 0.00038 1.15251 D53 -3.05807 -0.00002 0.00000 0.00056 0.00056 -3.05751 D54 -0.90300 0.00000 0.00000 0.00025 0.00025 -0.90275 D55 -3.06090 0.00002 0.00000 0.00032 0.00032 -3.06059 D56 -0.98792 -0.00002 0.00000 0.00049 0.00049 -0.98742 D57 1.16716 -0.00000 0.00000 0.00018 0.00018 1.16734 D58 -0.92375 -0.00001 0.00000 0.00004 0.00004 -0.92372 D59 1.14924 -0.00004 0.00000 0.00021 0.00021 1.14945 D60 -2.97888 -0.00003 0.00000 -0.00010 -0.00010 -2.97897 D61 0.49286 0.00001 0.00000 0.00030 0.00030 0.49316 D62 2.58615 -0.00000 0.00000 -0.00002 -0.00002 2.58613 D63 -1.55897 -0.00001 0.00000 0.00008 0.00008 -1.55889 D64 2.61720 0.00005 0.00000 0.00013 0.00013 2.61733 D65 -1.57269 0.00004 0.00000 -0.00019 -0.00019 -1.57288 D66 0.56538 0.00003 0.00000 -0.00009 -0.00009 0.56528 D67 -1.57520 0.00000 0.00000 0.00030 0.00030 -1.57490 D68 0.51809 -0.00001 0.00000 -0.00002 -0.00002 0.51807 D69 2.65616 -0.00002 0.00000 0.00008 0.00008 2.65623 D70 -1.46152 0.00001 0.00000 -0.00072 -0.00072 -1.46224 D71 0.52484 0.00002 0.00000 -0.00060 -0.00060 0.52424 D72 2.63438 0.00001 0.00000 -0.00074 -0.00074 2.63364 D73 2.69795 -0.00005 0.00000 -0.00080 -0.00080 2.69716 D74 -1.59887 -0.00004 0.00000 -0.00068 -0.00068 -1.59955 D75 0.51066 -0.00006 0.00000 -0.00081 -0.00081 0.50985 D76 0.56591 -0.00003 0.00000 -0.00054 -0.00054 0.56537 D77 2.55227 -0.00002 0.00000 -0.00042 -0.00042 2.55185 D78 -1.62138 -0.00004 0.00000 -0.00056 -0.00056 -1.62194 D79 1.44407 0.00001 0.00000 0.00025 0.00025 1.44433 D80 -0.65864 0.00001 0.00000 0.00049 0.00049 -0.65815 D81 -2.79429 0.00003 0.00000 0.00043 0.00043 -2.79386 D82 -0.60376 -0.00001 0.00000 0.00020 0.00020 -0.60356 D83 -2.70647 -0.00001 0.00000 0.00044 0.00044 -2.70603 D84 1.44107 0.00001 0.00000 0.00037 0.00037 1.44144 D85 -2.70920 0.00000 0.00000 0.00030 0.00030 -2.70889 D86 1.47127 0.00000 0.00000 0.00054 0.00054 1.47182 D87 -0.66437 0.00003 0.00000 0.00048 0.00048 -0.66389 D88 -0.02663 -0.00002 0.00000 -0.00289 -0.00289 -0.02952 D89 3.12174 -0.00003 0.00000 -0.00247 -0.00247 3.11926 D90 3.12746 0.00000 0.00000 -0.00146 -0.00146 3.12601 D91 -0.00736 -0.00001 0.00000 -0.00104 -0.00104 -0.00840 D92 0.01147 -0.00001 0.00000 0.00146 0.00146 0.01293 D93 -3.13552 0.00000 0.00000 0.00113 0.00113 -3.13439 D94 -3.13597 -0.00000 0.00000 0.00071 0.00071 -3.13526 D95 0.00023 0.00000 0.00000 0.00038 0.00038 0.00061 Item Value Threshold Converged? Maximum Force 0.000402 0.002500 YES RMS Force 0.000089 0.001667 YES Maximum Displacement 0.033374 0.010000 NO RMS Displacement 0.005397 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.604824 0.000000 3 O 1.607251 2.460177 0.000000 4 O 1.625712 2.502310 2.589062 0.000000 5 O 6.216181 4.804623 7.157360 6.854172 0.000000 6 O 4.467578 2.879365 5.042697 4.883940 3.051459 7 O 1.475368 2.658472 2.585480 2.599985 6.539832 8 N 8.237322 7.530778 8.485317 7.236787 8.911159 9 N 6.026828 4.641274 6.594264 5.839221 4.379692 10 N 7.518037 6.316482 7.781754 7.077273 6.560332 11 N 6.524786 5.984672 7.089574 5.356592 7.743477 12 N 5.061555 4.170465 5.931318 4.297986 5.386085 13 C 2.637523 1.446895 3.848094 3.087798 3.769978 14 C 5.650049 4.121112 6.339458 5.798178 2.953773 15 C 3.894982 2.395503 4.798882 4.515072 2.457746 16 C 5.157866 3.798426 6.245337 5.591384 1.424855 17 C 5.810963 4.415968 6.829543 5.887950 2.369007 18 C 7.088475 6.323648 7.488077 6.129347 7.681157 19 C 5.747447 4.621020 6.378683 5.196996 5.299389 20 C 6.749611 5.713203 7.161449 6.082573 6.518764 21 C 7.086545 5.712956 7.426023 6.892647 5.366165 22 C 5.540422 4.972244 6.332855 4.426745 6.703350 23 H 2.155417 3.315387 3.119012 0.972193 7.519782 24 H 2.167760 2.489368 0.972517 2.821962 7.080816 25 H 6.091215 4.776156 7.005871 6.924995 0.970246 26 H 8.560332 8.021984 8.788114 7.421406 9.719273 27 H 8.741007 7.930880 8.876448 7.869680 9.098557 28 H 2.760253 2.081859 4.186363 3.325132 3.923544 29 H 3.024395 2.076802 4.251557 2.869547 4.241441 30 H 6.509395 4.928769 7.077829 6.792189 2.931431 31 H 3.974744 2.553085 4.696802 4.944184 2.561656 32 H 5.149219 4.036048 6.434634 5.518619 2.087731 33 H 6.883919 5.487276 7.909218 6.953332 2.485379 34 H 5.586166 4.372257 6.714916 5.384679 3.303825 35 H 7.676291 6.214428 7.937210 7.667435 5.312338 36 H 5.374890 5.077701 6.306012 4.082516 7.101236 6 7 8 9 10 6 O 0.000000 7 O 5.421920 0.000000 8 N 6.553494 9.562708 0.000000 9 N 2.356722 7.148305 4.627724 0.000000 10 N 4.364984 8.817130 3.064227 2.264713 0.000000 11 N 5.543465 7.710213 2.324996 4.045474 3.716583 12 N 3.447125 6.124412 4.172355 2.463145 3.593029 13 C 2.435629 3.287825 7.379344 4.065314 6.039683 14 C 1.425474 6.579344 6.052572 1.452516 3.645385 15 C 1.433803 4.519213 7.560699 3.480278 5.632390 16 C 2.375721 5.571027 7.940592 3.665872 5.929798 17 C 2.375983 6.480720 6.728512 2.513304 4.704299 18 C 5.368263 8.370819 1.354015 3.528363 2.556185 19 C 3.133940 6.922623 3.649723 1.387128 2.301288 20 C 4.236277 8.028092 2.420207 2.208271 1.385158 21 C 3.359678 8.299826 4.275903 1.385781 1.307887 22 C 4.694795 6.622875 3.540400 3.566841 4.026771 23 H 5.768057 2.617282 7.863225 6.693545 7.923692 24 H 4.651636 3.409049 7.772341 6.031543 7.034749 25 H 3.489697 6.243988 9.671350 5.159411 7.348470 26 H 7.331431 9.866101 1.009107 5.513940 4.062857 27 H 6.713872 10.109441 1.008726 4.727382 2.782900 28 H 3.378003 2.883087 8.295784 5.016707 7.053265 29 H 2.660794 3.831517 6.501756 3.611566 5.458742 30 H 2.059618 7.409539 6.599326 2.044087 3.852230 31 H 2.051142 4.432276 8.467966 4.342510 6.415759 32 H 3.304179 5.322417 8.454540 4.483450 6.726081 33 H 3.286857 7.491879 7.164333 3.049235 5.029540 34 H 2.873990 6.274365 6.196181 2.610937 4.644254 35 H 3.618237 8.849921 5.189229 2.147509 2.125580 36 H 5.294784 6.307042 4.380427 4.488779 5.114187 11 12 13 14 15 11 N 0.000000 12 N 2.416183 0.000000 13 C 5.684318 3.513586 0.000000 14 C 5.207876 3.145073 3.359149 0.000000 15 C 6.191089 3.882940 1.523545 2.352867 0.000000 16 C 6.546666 4.141260 2.564871 2.384148 1.544737 17 C 5.508871 3.223455 3.224880 1.537296 2.387428 18 C 1.345883 2.819190 6.072252 4.892201 6.284964 19 C 2.681688 1.342362 4.091308 2.561577 4.018094 20 C 2.374939 2.443106 5.383069 3.635023 5.298223 21 C 4.431763 3.525064 5.331880 2.521814 4.661536 22 C 1.340505 1.337689 4.504908 4.446521 5.114585 23 H 5.878448 4.964680 3.780023 6.640667 5.272314 24 H 6.570017 5.541847 3.895879 5.915650 4.687888 25 H 8.429669 6.043647 3.867684 3.715708 2.645950 26 H 2.507561 4.718426 7.924840 6.908046 8.259206 27 H 3.234805 4.773116 7.829635 6.175478 7.850744 28 H 6.453488 4.286899 1.096811 4.200408 2.159639 29 H 4.677518 2.527273 1.094033 3.240686 2.171750 30 H 6.059694 4.158819 4.256967 1.096123 3.012420 31 H 7.179570 4.930759 2.140370 3.140476 1.097673 32 H 6.831387 4.434162 2.663962 3.350481 2.209570 33 H 6.116868 3.996784 4.274276 2.199690 3.341237 34 H 4.725954 2.440646 3.123624 2.169511 2.813489 35 H 5.511171 4.513186 5.860163 2.786721 4.950665 36 H 2.056645 2.059004 4.590615 5.173260 5.454807 16 17 18 19 20 16 C 0.000000 17 C 1.524583 0.000000 18 C 6.647404 5.478424 0.000000 19 C 4.293420 3.155392 2.385179 0.000000 20 C 5.623020 4.414379 1.410889 1.397850 0.000000 21 C 4.886102 3.726736 3.512624 2.206955 2.117090 22 C 5.423617 4.520474 2.304580 2.216880 2.661943 23 H 6.238161 6.586580 6.784008 5.979890 6.858094 24 H 6.182189 6.594208 6.838301 5.829583 6.489110 25 H 1.960190 3.219686 8.423557 6.040727 7.285505 26 H 8.674318 7.505653 2.038387 4.422171 3.316583 27 H 8.248332 7.012167 2.049172 4.000781 2.627212 28 H 2.787615 3.737197 6.969209 5.016817 6.347114 29 H 2.876325 3.036172 5.173912 3.325803 4.621191 30 H 2.894338 2.187755 5.562166 3.378409 4.203939 31 H 2.189487 3.301447 7.228917 4.996081 6.206783 32 H 1.099352 2.195838 7.124735 4.870496 6.249381 33 H 2.178761 1.092218 5.992467 3.795959 4.898880 34 H 2.165430 1.092039 4.899616 2.734563 4.051772 35 H 5.118144 4.072397 4.547347 3.235120 3.174843 36 H 5.739180 5.017602 3.266438 3.206008 3.749825 21 22 23 24 25 21 C 0.000000 22 C 4.354532 0.000000 23 H 7.778526 4.949647 0.000000 24 H 6.737319 5.936788 3.532622 0.000000 25 H 6.152217 7.342392 7.548183 7.027380 0.000000 26 H 5.255894 3.839751 7.956307 8.104765 10.457085 27 H 4.082842 4.347927 8.561020 8.097303 9.870811 28 H 6.327138 5.195922 3.779490 4.467514 3.846441 29 H 4.919451 3.451148 3.555639 4.191786 4.542865 30 H 2.567581 5.423061 7.655252 6.617183 3.706406 31 H 5.382725 6.133897 5.679032 4.661803 2.376167 32 H 5.778934 5.603664 6.019215 6.515889 2.356622 33 H 4.025976 5.222865 7.624344 7.667569 3.433287 34 H 3.920787 3.648565 6.011447 6.505822 4.066011 35 H 1.083248 5.418160 8.580713 7.239911 6.075943 36 H 5.390787 1.088222 4.412022 6.052959 7.667341 26 27 28 29 30 26 H 0.000000 27 H 1.744204 0.000000 28 H 8.795113 8.802481 0.000000 29 H 7.003002 7.033746 1.798533 0.000000 30 H 7.520062 6.571572 5.048518 4.281571 0.000000 31 H 9.175324 8.699900 2.517899 3.057382 3.529518 32 H 9.111726 8.866109 2.472554 2.931181 3.946742 33 H 7.977130 7.389885 4.682024 4.092329 2.408573 34 H 6.883840 6.618121 3.600589 2.595399 3.046503 35 H 6.185743 4.853292 6.834753 5.613349 2.382309 36 H 4.488236 5.265984 5.093025 3.510576 6.208766 31 32 33 34 35 31 H 0.000000 32 H 2.778675 0.000000 33 H 4.121181 2.716925 0.000000 34 H 3.863089 2.424340 1.785009 0.000000 35 H 5.512528 6.106030 4.215063 4.512376 0.000000 36 H 6.456111 5.719657 5.744684 4.043581 6.438444 36 36 H 0.000000 Framework group C1[X(C10H14N5O6P)] Deg. of freedom 102 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.430172 -1.508776 0.246378 2 8 0 -2.452837 -0.281614 0.584537 3 8 0 -3.596828 -2.144394 1.713167 4 8 0 -2.435873 -2.499735 -0.573569 5 8 0 -1.125469 4.226177 -0.416622 6 8 0 -0.333180 1.627939 0.973643 7 8 0 -4.708874 -1.244476 -0.440482 8 7 0 4.754661 -2.437190 0.240919 9 7 0 1.935806 1.225144 0.480089 10 7 0 3.795247 0.258171 1.338208 11 7 0 2.888391 -2.355792 -1.143283 12 7 0 1.328794 -0.510434 -1.158932 13 6 0 -1.953766 0.549047 -0.489910 14 6 0 0.845815 2.181363 0.394273 15 6 0 -1.469002 1.854375 0.128405 16 6 0 -1.012806 2.896641 -0.916477 17 6 0 0.476803 2.596085 -1.039294 18 6 0 3.639821 -1.793420 -0.178663 19 6 0 2.092427 0.021651 -0.191624 20 6 0 3.249485 -0.545146 0.350540 21 6 0 2.983168 1.282300 1.385714 22 6 0 1.802220 -1.693517 -1.565865 23 1 0 -2.951427 -3.025452 -1.208379 24 1 0 -2.759145 -2.144425 2.207208 25 1 0 -2.061750 4.406978 -0.237546 26 1 0 4.916832 -3.379287 -0.082269 27 1 0 5.254435 -2.093521 1.046925 28 1 0 -2.768577 0.749593 -1.196210 29 1 0 -1.135680 0.023930 -0.991802 30 1 0 1.160077 3.046372 0.989658 31 1 0 -2.272678 2.259264 0.756940 32 1 0 -1.545779 2.789587 -1.872016 33 1 0 1.037886 3.469711 -1.378268 34 1 0 0.645664 1.763221 -1.725131 35 1 0 3.083363 2.128524 2.054513 36 1 0 1.228583 -2.189616 -2.346284 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3325145 0.1808743 0.1331531 362 basis functions, 696 primitive gaussians, 362 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2089.0573159026 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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) 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) 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) = -1456.02647273 A.U. after 10 cycles Convg = 0.4045D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000571057 RMS 0.000107113 Step number 23 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.62D+00 RLast= 3.88D-02 DXMaxT set to 5.75D-01 Eigenvalues --- 0.00141 0.00299 0.00334 0.00383 0.00541 Eigenvalues --- 0.01257 0.01407 0.02126 0.02152 0.02210 Eigenvalues --- 0.02272 0.02346 0.02390 0.02464 0.02856 Eigenvalues --- 0.03053 0.03119 0.03346 0.04096 0.04297 Eigenvalues --- 0.04708 0.04878 0.05096 0.05245 0.05405 Eigenvalues --- 0.05486 0.05595 0.05755 0.05945 0.06040 Eigenvalues --- 0.06286 0.06629 0.07045 0.07745 0.08055 Eigenvalues --- 0.09164 0.11566 0.11931 0.13865 0.14220 Eigenvalues --- 0.14407 0.14600 0.15762 0.15998 0.16002 Eigenvalues --- 0.16015 0.16038 0.16064 0.16159 0.16622 Eigenvalues --- 0.16993 0.19231 0.21176 0.21482 0.22015 Eigenvalues --- 0.22160 0.23363 0.23890 0.24419 0.24924 Eigenvalues --- 0.25035 0.25085 0.25469 0.26128 0.27297 Eigenvalues --- 0.27836 0.28636 0.30770 0.33918 0.34101 Eigenvalues --- 0.34212 0.34273 0.34333 0.34518 0.34622 Eigenvalues --- 0.38092 0.39163 0.39843 0.41193 0.42038 Eigenvalues --- 0.43417 0.44058 0.45508 0.47837 0.50207 Eigenvalues --- 0.50823 0.50991 0.51338 0.52343 0.53247 Eigenvalues --- 0.53712 0.56176 0.58335 0.61093 0.62357 Eigenvalues --- 0.63517 0.64657 0.77158 0.89109 0.93247 Eigenvalues --- 1.00065 1.074661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.447 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.01970155 RMS(Int)= 0.00012204 Iteration 2 RMS(Cart)= 0.00018282 RMS(Int)= 0.00004241 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004241 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03268 0.00018 0.00000 0.00026 0.00026 3.03294 R2 3.03726 0.00040 0.00000 0.00024 0.00024 3.03750 R3 3.07215 -0.00000 0.00000 0.00037 0.00037 3.07252 R4 2.78804 -0.00031 0.00000 0.00018 0.00018 2.78822 R5 2.73424 -0.00014 0.00000 -0.00005 -0.00005 2.73419 R6 1.83779 -0.00049 0.00000 0.00041 0.00041 1.83820 R7 1.83718 -0.00057 0.00000 0.00038 0.00038 1.83755 R8 2.69259 -0.00027 0.00000 -0.00038 -0.00038 2.69220 R9 1.83350 -0.00001 0.00000 0.00001 0.00001 1.83351 R10 2.69376 -0.00028 0.00000 -0.00018 -0.00018 2.69358 R11 2.70950 0.00008 0.00000 -0.00016 -0.00016 2.70933 R12 2.55872 0.00011 0.00000 0.00180 0.00180 2.56052 R13 1.90694 -0.00020 0.00000 0.00057 0.00057 1.90750 R14 1.90622 -0.00018 0.00000 0.00061 0.00061 1.90682 R15 2.74486 0.00040 0.00000 0.00024 0.00024 2.74509 R16 2.62129 -0.00039 0.00000 0.00030 0.00030 2.62160 R17 2.61875 -0.00022 0.00000 0.00040 0.00041 2.61915 R18 2.61757 -0.00025 0.00000 0.00055 0.00054 2.61811 R19 2.47155 0.00018 0.00000 -0.00022 -0.00023 2.47132 R20 2.54335 0.00006 0.00000 -0.00012 -0.00012 2.54323 R21 2.53319 0.00002 0.00000 -0.00017 -0.00017 2.53302 R22 2.53670 0.00005 0.00000 -0.00037 -0.00037 2.53633 R23 2.52787 0.00002 0.00000 0.00018 0.00018 2.52804 R24 2.87908 0.00003 0.00000 -0.00030 -0.00030 2.87879 R25 2.07267 -0.00001 0.00000 -0.00004 -0.00004 2.07263 R26 2.06742 -0.00000 0.00000 0.00012 0.00012 2.06755 R27 2.90507 0.00005 0.00000 0.00001 0.00001 2.90508 R28 2.07137 -0.00001 0.00000 -0.00001 -0.00001 2.07136 R29 2.91913 0.00001 0.00000 0.00019 0.00019 2.91932 R30 2.07430 -0.00004 0.00000 0.00005 0.00005 2.07435 R31 2.88104 0.00005 0.00000 0.00024 0.00024 2.88128 R32 2.07747 0.00003 0.00000 0.00005 0.00005 2.07753 R33 2.06399 -0.00001 0.00000 0.00004 0.00004 2.06404 R34 2.06365 0.00001 0.00000 -0.00012 -0.00012 2.06354 R35 2.66619 -0.00007 0.00000 -0.00053 -0.00053 2.66566 R36 2.64155 0.00011 0.00000 0.00004 0.00004 2.64160 R37 2.04704 -0.00018 0.00000 0.00004 0.00004 2.04708 R38 2.05644 -0.00022 0.00000 -0.00005 -0.00005 2.05639 A1 1.74493 0.00009 0.00000 -0.00009 -0.00009 1.74484 A2 1.77207 0.00008 0.00000 0.00007 0.00007 1.77214 A3 2.08166 -0.00010 0.00000 -0.00040 -0.00040 2.08126 A4 1.85734 -0.00010 0.00000 0.00001 0.00001 1.85735 A5 1.98870 0.00001 0.00000 0.00023 0.00023 1.98893 A6 1.98720 0.00002 0.00000 0.00016 0.00016 1.98736 A7 2.08585 -0.00037 0.00000 0.00014 0.00014 2.08599 A8 1.95444 -0.00006 0.00000 0.00010 0.00010 1.95454 A9 1.91199 -0.00002 0.00000 -0.00042 -0.00042 1.91158 A10 1.89118 0.00000 0.00000 0.00007 0.00007 1.89125 A11 1.93295 0.00009 0.00000 0.00019 0.00019 1.93314 A12 2.06798 0.00000 0.00000 -0.00406 -0.00439 2.06359 A13 2.08697 -0.00001 0.00000 -0.00411 -0.00444 2.08253 A14 2.08789 -0.00005 0.00000 -0.00453 -0.00488 2.08302 A15 2.24886 0.00004 0.00000 -0.00038 -0.00044 2.24842 A16 2.18783 -0.00012 0.00000 -0.00098 -0.00104 2.18679 A17 1.84098 0.00007 0.00000 -0.00038 -0.00040 1.84058 A18 1.80840 -0.00001 0.00000 -0.00012 -0.00013 1.80828 A19 2.06223 0.00005 0.00000 0.00009 0.00008 2.06231 A20 1.94813 0.00012 0.00000 0.00020 0.00020 1.94833 A21 1.87575 0.00008 0.00000 0.00001 0.00001 1.87575 A22 1.90384 -0.00003 0.00000 -0.00066 -0.00066 1.90319 A23 1.89973 -0.00001 0.00000 0.00083 0.00083 1.90056 A24 1.91884 -0.00002 0.00000 0.00031 0.00031 1.91915 A25 1.93852 -0.00005 0.00000 -0.00021 -0.00021 1.93831 A26 1.92608 0.00003 0.00000 -0.00027 -0.00027 1.92580 A27 1.91884 0.00008 0.00000 0.00025 0.00025 1.91909 A28 1.86003 -0.00001 0.00000 0.00021 0.00021 1.86024 A29 1.89942 -0.00001 0.00000 -0.00014 -0.00014 1.89928 A30 1.99635 -0.00006 0.00000 -0.00044 -0.00044 1.99591 A31 1.84656 -0.00004 0.00000 -0.00026 -0.00026 1.84630 A32 1.94169 0.00005 0.00000 0.00039 0.00039 1.94208 A33 1.93477 0.00013 0.00000 0.00052 0.00052 1.93529 A34 1.84560 -0.00005 0.00000 0.00017 0.00017 1.84577 A35 1.87622 -0.00005 0.00000 -0.00032 -0.00032 1.87590 A36 1.97962 -0.00010 0.00000 -0.00067 -0.00067 1.97895 A37 1.89173 0.00001 0.00000 0.00021 0.00021 1.89194 A38 1.93335 0.00008 0.00000 0.00011 0.00011 1.93346 A39 1.94866 0.00004 0.00000 0.00032 0.00032 1.94898 A40 1.86447 0.00001 0.00000 0.00059 0.00059 1.86506 A41 1.93633 -0.00002 0.00000 0.00017 0.00017 1.93650 A42 1.78240 -0.00005 0.00000 -0.00004 -0.00004 1.78235 A43 1.95957 0.00000 0.00000 -0.00036 -0.00036 1.95921 A44 1.96543 0.00002 0.00000 -0.00065 -0.00065 1.96478 A45 1.78503 0.00001 0.00000 0.00057 0.00057 1.78560 A46 1.96263 0.00000 0.00000 -0.00031 -0.00031 1.96232 A47 1.92068 0.00001 0.00000 0.00021 0.00021 1.92089 A48 1.94899 -0.00000 0.00000 -0.00057 -0.00057 1.94842 A49 1.93053 0.00001 0.00000 0.00017 0.00017 1.93070 A50 1.91313 -0.00002 0.00000 -0.00002 -0.00002 1.91311 A51 2.07502 -0.00000 0.00000 -0.00025 -0.00025 2.07477 A52 2.13201 0.00001 0.00000 0.00029 0.00029 2.13230 A53 2.07608 -0.00001 0.00000 -0.00008 -0.00008 2.07600 A54 2.25058 0.00007 0.00000 0.00007 0.00006 2.25064 A55 1.83117 0.00006 0.00000 0.00021 0.00022 1.83139 A56 2.20142 -0.00013 0.00000 -0.00028 -0.00029 2.20113 A57 2.30709 0.00001 0.00000 -0.00017 -0.00017 2.30692 A58 1.94715 -0.00007 0.00000 -0.00011 -0.00011 1.94705 A59 2.02892 0.00006 0.00000 0.00028 0.00028 2.02920 A60 1.99681 -0.00005 0.00000 0.00033 0.00034 1.99715 A61 2.10088 0.00010 0.00000 -0.00018 -0.00019 2.10070 A62 2.18548 -0.00005 0.00000 -0.00017 -0.00017 2.18530 A63 2.24954 -0.00009 0.00000 -0.00022 -0.00022 2.24932 A64 2.01304 0.00006 0.00000 0.00026 0.00026 2.01329 A65 2.02061 0.00003 0.00000 -0.00004 -0.00004 2.02057 D1 3.07411 0.00007 0.00000 0.00470 0.00470 3.07881 D2 1.16829 0.00013 0.00000 0.00470 0.00470 1.17299 D3 -1.03058 0.00011 0.00000 0.00469 0.00469 -1.02589 D4 -0.70354 -0.00005 0.00000 0.00513 0.00513 -0.69840 D5 1.13385 0.00004 0.00000 0.00518 0.00518 1.13903 D6 -2.94473 -0.00000 0.00000 0.00556 0.00556 -2.93918 D7 -2.63451 0.00000 0.00000 -0.00415 -0.00415 -2.63866 D8 1.83092 -0.00009 0.00000 -0.00408 -0.00408 1.82684 D9 -0.37458 -0.00005 0.00000 -0.00450 -0.00450 -0.37909 D10 2.81614 0.00015 0.00000 0.01918 0.01918 2.83532 D11 0.73642 0.00014 0.00000 0.01917 0.01917 0.75559 D12 -1.36609 0.00013 0.00000 0.01940 0.01940 -1.34669 D13 -1.09982 0.00001 0.00000 0.00056 0.00056 -1.09926 D14 -3.03472 0.00004 0.00000 0.00014 0.00014 -3.03458 D15 1.10030 0.00003 0.00000 0.00045 0.00045 1.10075 D16 -2.34155 0.00006 0.00000 0.00245 0.00245 -2.33909 D17 -0.16892 0.00003 0.00000 0.00220 0.00220 -0.16672 D18 1.92664 0.00007 0.00000 0.00270 0.00270 1.92935 D19 1.92698 -0.00013 0.00000 -0.00163 -0.00163 1.92536 D20 -0.22545 -0.00004 0.00000 -0.00122 -0.00122 -0.22666 D21 -2.29151 -0.00008 0.00000 -0.00127 -0.00127 -2.29278 D22 -0.15478 -0.00011 0.00000 -0.02490 -0.02485 -0.17963 D23 3.00074 -0.00009 0.00000 -0.02221 -0.02216 2.97858 D24 -2.99409 0.00010 0.00000 0.02218 0.02212 -2.97197 D25 0.16143 0.00013 0.00000 0.02487 0.02482 0.18624 D26 1.20687 0.00002 0.00000 -0.00627 -0.00627 1.20061 D27 -0.88471 0.00002 0.00000 -0.00642 -0.00642 -0.89113 D28 -3.02811 0.00002 0.00000 -0.00645 -0.00645 -3.03456 D29 -1.80532 0.00002 0.00000 0.01408 0.01408 -1.79123 D30 2.38628 0.00002 0.00000 0.01393 0.01393 2.40021 D31 0.24288 0.00002 0.00000 0.01390 0.01390 0.25678 D32 0.09658 -0.00001 0.00000 0.01516 0.01516 0.11175 D33 -3.05186 0.00001 0.00000 0.01471 0.01472 -3.03714 D34 3.12875 -0.00002 0.00000 -0.00209 -0.00209 3.12666 D35 -0.01969 0.00000 0.00000 -0.00254 -0.00254 -0.02223 D36 3.05909 0.00003 0.00000 -0.01335 -0.01335 3.04574 D37 -0.08814 0.00000 0.00000 -0.01598 -0.01598 -0.10411 D38 0.02197 0.00003 0.00000 0.00307 0.00307 0.02503 D39 -3.12526 -0.00000 0.00000 0.00044 0.00044 -3.12482 D40 -3.13474 0.00004 0.00000 0.00049 0.00049 -3.13425 D41 -0.00008 0.00005 0.00000 0.00034 0.00034 0.00025 D42 -0.01360 -0.00005 0.00000 -0.00211 -0.00211 -0.01571 D43 3.13394 -0.00001 0.00000 0.00066 0.00066 3.13461 D44 -3.11934 0.00003 0.00000 0.00396 0.00396 -3.11537 D45 0.00878 0.00001 0.00000 0.00136 0.00136 0.01015 D46 -0.00130 -0.00001 0.00000 0.00021 0.00021 -0.00109 D47 3.14156 0.00004 0.00000 -0.00020 -0.00020 3.14136 D48 3.13952 0.00003 0.00000 -0.00003 -0.00003 3.13949 D49 0.00612 -0.00000 0.00000 0.00051 0.00050 0.00663 D50 -0.00604 0.00001 0.00000 -0.00113 -0.00113 -0.00717 D51 3.13428 -0.00004 0.00000 -0.00072 -0.00072 3.13356 D52 1.15251 0.00002 0.00000 -0.00081 -0.00081 1.15170 D53 -3.05751 -0.00003 0.00000 -0.00069 -0.00069 -3.05819 D54 -0.90275 -0.00000 0.00000 -0.00086 -0.00086 -0.90360 D55 -3.06059 0.00001 0.00000 -0.00143 -0.00143 -3.06202 D56 -0.98742 -0.00003 0.00000 -0.00130 -0.00130 -0.98872 D57 1.16734 -0.00000 0.00000 -0.00147 -0.00147 1.16587 D58 -0.92372 0.00001 0.00000 -0.00170 -0.00170 -0.92542 D59 1.14945 -0.00004 0.00000 -0.00158 -0.00158 1.14787 D60 -2.97897 -0.00001 0.00000 -0.00175 -0.00175 -2.98072 D61 0.49316 0.00000 0.00000 -0.00224 -0.00224 0.49091 D62 2.58613 0.00000 0.00000 -0.00273 -0.00273 2.58339 D63 -1.55889 -0.00001 0.00000 -0.00283 -0.00283 -1.56172 D64 2.61733 0.00005 0.00000 -0.00206 -0.00206 2.61528 D65 -1.57288 0.00005 0.00000 -0.00254 -0.00254 -1.57543 D66 0.56528 0.00004 0.00000 -0.00264 -0.00264 0.56264 D67 -1.57490 -0.00001 0.00000 -0.00242 -0.00242 -1.57732 D68 0.51807 -0.00000 0.00000 -0.00290 -0.00290 0.51516 D69 2.65623 -0.00002 0.00000 -0.00300 -0.00300 2.65323 D70 -1.46224 0.00002 0.00000 -0.00116 -0.00116 -1.46340 D71 0.52424 0.00002 0.00000 -0.00037 -0.00037 0.52387 D72 2.63364 0.00001 0.00000 -0.00135 -0.00135 2.63229 D73 2.69716 -0.00004 0.00000 -0.00152 -0.00152 2.69564 D74 -1.59955 -0.00004 0.00000 -0.00073 -0.00073 -1.60028 D75 0.50985 -0.00005 0.00000 -0.00171 -0.00171 0.50815 D76 0.56537 -0.00003 0.00000 -0.00138 -0.00138 0.56398 D77 2.55185 -0.00003 0.00000 -0.00059 -0.00059 2.55125 D78 -1.62194 -0.00004 0.00000 -0.00157 -0.00157 -1.62351 D79 1.44433 0.00001 0.00000 0.00214 0.00214 1.44647 D80 -0.65815 0.00001 0.00000 0.00245 0.00245 -0.65570 D81 -2.79386 0.00003 0.00000 0.00276 0.00276 -2.79110 D82 -0.60356 -0.00001 0.00000 0.00157 0.00157 -0.60199 D83 -2.70603 -0.00002 0.00000 0.00188 0.00188 -2.70416 D84 1.44144 0.00001 0.00000 0.00219 0.00219 1.44363 D85 -2.70889 0.00000 0.00000 0.00235 0.00235 -2.70655 D86 1.47182 -0.00000 0.00000 0.00266 0.00266 1.47447 D87 -0.66389 0.00002 0.00000 0.00297 0.00297 -0.66093 D88 -0.02952 -0.00001 0.00000 -0.00469 -0.00469 -0.03421 D89 3.11926 -0.00003 0.00000 -0.00453 -0.00453 3.11474 D90 3.12601 0.00001 0.00000 -0.00199 -0.00199 3.12401 D91 -0.00840 -0.00000 0.00000 -0.00183 -0.00183 -0.01023 D92 0.01293 -0.00003 0.00000 0.00145 0.00145 0.01439 D93 -3.13439 -0.00002 0.00000 0.00133 0.00133 -3.13306 D94 -3.13526 -0.00001 0.00000 0.00102 0.00102 -3.13423 D95 0.00061 0.00000 0.00000 0.00090 0.00090 0.00150 Item Value Threshold Converged? Maximum Force 0.000571 0.002500 YES RMS Force 0.000107 0.001667 YES Maximum Displacement 0.124107 0.010000 NO RMS Displacement 0.019756 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.604961 0.000000 3 O 1.607376 2.460286 0.000000 4 O 1.625910 2.502640 2.589331 0.000000 5 O 6.222554 4.804534 7.158975 6.854816 0.000000 6 O 4.464599 2.879222 5.040524 4.866863 3.052483 7 O 1.475461 2.658359 2.585859 2.600366 6.556546 8 N 8.187717 7.509009 8.443851 7.161499 8.915244 9 N 6.012361 4.638658 6.586616 5.804241 4.382147 10 N 7.481872 6.298654 7.750432 7.015771 6.564998 11 N 6.478961 5.966098 7.056162 5.289230 7.744387 12 N 5.039848 4.166910 5.922402 4.260984 5.385559 13 C 2.637729 1.446870 3.848394 3.091027 3.769201 14 C 5.643566 4.120075 6.335608 5.776015 2.956318 15 C 3.898120 2.395360 4.799187 4.512310 2.457933 16 C 5.160824 3.798085 6.245761 5.590722 1.424653 17 C 5.807383 4.415635 6.827731 5.875845 2.369469 18 C 7.042041 6.302994 7.451129 6.058378 7.683528 19 C 5.721722 4.612412 6.362727 5.150800 5.300883 20 C 6.711525 5.696023 7.131458 6.020158 6.521847 21 C 7.061549 5.701359 7.405304 6.844032 5.370941 22 C 5.505439 4.961040 6.312309 4.374641 6.703081 23 H 2.155447 3.316575 3.117375 0.972392 7.526987 24 H 2.168096 2.487668 0.972734 2.824709 7.072894 25 H 6.101176 4.775854 7.008579 6.931144 0.970254 26 H 8.494499 7.987708 8.728323 7.331493 9.719926 27 H 8.679634 7.897570 8.818792 7.782113 9.101317 28 H 2.766649 2.081349 4.188041 3.344208 3.922535 29 H 3.016226 2.077427 4.250619 2.862309 4.239990 30 H 6.505654 4.928474 7.074838 6.770752 2.936523 31 H 3.984571 2.553515 4.699388 4.947720 2.561745 32 H 5.152698 4.034922 6.435085 5.524408 2.087693 33 H 6.881077 5.486768 7.907381 6.941990 2.484723 34 H 5.580627 4.373458 6.713960 5.372532 3.303751 35 H 7.656066 6.204824 7.919337 7.623260 5.318096 36 H 5.342625 5.069387 6.289912 4.039747 7.099561 6 7 8 9 10 6 O 0.000000 7 O 5.426221 0.000000 8 N 6.545968 9.507553 0.000000 9 N 2.356954 7.136263 4.628766 0.000000 10 N 4.356279 8.784001 3.064870 2.265045 0.000000 11 N 5.537577 7.654056 2.325596 4.045591 3.716479 12 N 3.447959 6.094419 4.173029 2.463152 3.592954 13 C 2.435864 3.285735 7.366414 4.063318 6.028757 14 C 1.425379 6.578435 6.053083 1.452642 3.644923 15 C 1.433718 4.529030 7.552702 3.479593 5.624967 16 C 2.375890 5.579437 7.941039 3.665782 5.930385 17 C 2.376094 6.479583 6.734714 2.513059 4.709443 18 C 5.360552 8.319026 1.354969 3.528497 2.556092 19 C 3.131319 6.894664 3.650666 1.387289 2.301456 20 C 4.229134 7.988858 2.420984 2.208602 1.385443 21 C 3.353307 8.280101 4.276445 1.385996 1.307767 22 C 4.692445 6.575891 3.541060 3.567073 4.026828 23 H 5.753663 2.618155 7.774272 6.656508 7.856992 24 H 4.642743 3.409216 7.741918 6.023919 7.004715 25 H 3.490535 6.266981 9.672206 5.161501 7.350551 26 H 7.316729 9.792824 1.009408 5.512221 4.061214 27 H 6.698923 10.046008 1.009046 4.726536 2.782389 28 H 3.378298 2.884971 8.284508 5.015320 7.044451 29 H 2.661700 3.815576 6.491041 3.609218 5.449507 30 H 2.059433 7.414853 6.600601 2.043996 3.852714 31 H 2.050856 4.454429 8.457784 4.342334 6.406800 32 H 3.303886 5.328506 8.453758 4.481814 6.726012 33 H 3.286199 7.492365 7.177477 3.049870 5.040839 34 H 2.875601 6.266150 6.203044 2.609957 4.649329 35 H 3.612559 8.837873 5.189683 2.147605 2.125392 36 H 5.293804 6.256899 4.381075 4.488878 5.114206 11 12 13 14 15 11 N 0.000000 12 N 2.416059 0.000000 13 C 5.672241 3.510331 0.000000 14 C 5.207623 3.145373 3.358553 0.000000 15 C 6.183549 3.881292 1.523388 2.352877 0.000000 16 C 6.545105 4.139335 2.564259 2.384800 1.544840 17 C 5.512663 3.223243 3.224812 1.537300 2.387564 18 C 1.345822 2.818984 6.059241 4.891790 6.276586 19 C 2.681650 1.342166 4.085122 2.561567 4.014333 20 C 2.374589 2.442775 5.372090 3.634757 5.291088 21 C 4.431486 3.524878 5.324635 2.521440 4.656675 22 C 1.340414 1.337782 4.496892 4.446683 5.109889 23 H 5.796531 4.920228 3.784950 6.619832 5.273922 24 H 6.551635 5.543060 3.895631 5.907424 4.681213 25 H 8.427812 6.042284 3.866493 3.717995 2.645978 26 H 2.505948 4.716299 7.903179 6.905083 8.243955 27 H 3.232916 4.771185 7.808883 6.173261 7.836175 28 H 6.442545 4.283705 1.096791 4.200507 2.159710 29 H 4.666856 2.523646 1.094099 3.239800 2.171511 30 H 6.059974 4.158953 4.257198 1.096118 3.013502 31 H 7.170496 4.929267 2.140407 3.140726 1.097698 32 H 6.827945 4.429517 2.662343 3.350343 2.209427 33 H 6.126044 3.998035 4.274150 2.199490 3.340805 34 H 4.730979 2.440551 3.125124 2.169619 2.814882 35 H 5.510904 4.513051 5.854379 2.786307 4.946880 36 H 2.056707 2.059039 4.584199 5.173373 5.451008 16 17 18 19 20 16 C 0.000000 17 C 1.524709 0.000000 18 C 6.646556 5.483173 0.000000 19 C 4.292468 3.157073 2.385166 0.000000 20 C 5.622696 4.418797 1.410609 1.397872 0.000000 21 C 4.886998 3.730324 3.512336 2.206918 2.117118 22 C 5.421674 4.522410 2.304508 2.216946 2.661712 23 H 6.242330 6.576296 6.701529 5.928603 6.788594 24 H 6.176869 6.589834 6.812090 5.819356 6.465061 25 H 1.960062 3.220080 8.422969 6.040887 7.286113 26 H 8.671093 7.510826 2.036898 4.420243 3.314674 27 H 8.246455 7.018435 2.047716 3.999400 2.626021 28 H 2.787642 3.738087 6.957904 5.011728 6.337996 29 H 2.874690 3.035297 5.162637 3.319758 4.611481 30 H 2.896517 2.188033 5.562490 3.378608 4.204446 31 H 2.189673 3.301502 7.218788 4.992212 6.198447 32 H 1.099381 2.195512 7.122498 4.867703 6.247798 33 H 2.178482 1.092241 6.003494 3.800510 4.908867 34 H 2.165614 1.091976 4.905283 2.736370 4.056588 35 H 5.119671 4.075437 4.547060 3.235098 3.174893 36 H 5.736506 5.018419 3.266436 3.205965 3.749568 21 22 23 24 25 21 C 0.000000 22 C 4.354458 0.000000 23 H 7.727488 4.884811 0.000000 24 H 6.714670 5.931126 3.533872 0.000000 25 H 6.155281 7.340230 7.562532 7.018587 0.000000 26 H 5.253845 3.837835 7.850319 8.058227 10.453083 27 H 4.081957 4.345944 8.461610 8.047403 9.869011 28 H 6.321625 5.188372 3.802683 4.468420 3.844640 29 H 4.913120 3.443535 3.546441 4.196203 4.541037 30 H 2.568026 5.423419 7.636113 6.606585 3.711490 31 H 5.377181 6.128518 5.688987 4.652441 2.376267 32 H 5.779137 5.599221 6.030461 6.512443 2.356811 33 H 4.033799 5.228156 7.615265 7.662385 3.432776 34 H 3.923732 3.651510 5.998727 6.506458 4.065978 35 H 1.083266 5.418121 8.535441 7.216763 6.080384 36 H 5.390645 1.088195 4.352414 6.054829 7.663951 26 27 28 29 30 26 H 0.000000 27 H 1.742262 0.000000 28 H 8.775518 8.784166 0.000000 29 H 6.984979 7.016498 1.798398 0.000000 30 H 7.518442 6.571042 5.049626 4.281148 0.000000 31 H 9.156413 8.681776 2.517617 3.057454 3.531105 32 H 9.107771 8.863751 2.471970 2.927599 3.948562 33 H 7.991718 7.405952 4.682978 4.091680 2.408046 34 H 6.890685 6.625412 3.602953 2.595969 3.046280 35 H 6.183717 4.852619 6.830559 5.608296 2.382633 36 H 4.486582 5.263976 5.086250 3.504673 6.208950 31 32 33 34 35 31 H 0.000000 32 H 2.779213 0.000000 33 H 4.120353 2.717165 0.000000 34 H 3.864333 2.423212 1.784964 0.000000 35 H 5.508175 6.107215 4.221597 4.514504 0.000000 36 H 6.451712 5.714015 5.748077 4.045345 6.438335 36 36 H 0.000000 Framework group C1[X(C10H14N5O6P)] Deg. of freedom 102 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.404517 -1.523441 0.244922 2 8 0 -2.450217 -0.278947 0.586165 3 8 0 -3.578238 -2.152030 1.714056 4 8 0 -2.385504 -2.504271 -0.557055 5 8 0 -1.136960 4.234250 -0.408802 6 8 0 -0.334490 1.634712 0.975430 7 8 0 -4.679079 -1.282926 -0.458379 8 7 0 4.731067 -2.445917 0.241743 9 7 0 1.933210 1.234300 0.472996 10 7 0 3.780391 0.252319 1.341365 11 7 0 2.868461 -2.352574 -1.147638 12 7 0 1.322302 -0.496170 -1.169985 13 6 0 -1.956305 0.556019 -0.487296 14 6 0 0.842340 2.190293 0.393960 15 6 0 -1.472684 1.860478 0.133354 16 6 0 -1.021325 2.905922 -0.910607 17 6 0 0.468861 2.609199 -1.037236 18 6 0 3.619444 -1.795730 -0.179554 19 6 0 2.084472 0.029789 -0.198453 20 6 0 3.234611 -0.545851 0.349145 21 6 0 2.974768 1.281502 1.386184 22 6 0 1.788969 -1.682688 -1.575025 23 1 0 -2.886442 -3.044631 -1.191578 24 1 0 -2.747373 -2.131636 2.219485 25 1 0 -2.073387 4.411990 -0.227401 26 1 0 4.875170 -3.395647 -0.068337 27 1 0 5.216336 -2.114475 1.062009 28 1 0 -2.774137 0.756393 -1.190112 29 1 0 -1.138560 0.034834 -0.993963 30 1 0 1.158337 3.053332 0.991275 31 1 0 -2.275573 2.262311 0.764892 32 1 0 -1.555651 2.798438 -1.865375 33 1 0 1.026824 3.485710 -1.373982 34 1 0 0.638565 1.779552 -1.726656 35 1 0 3.077260 2.126157 2.056647 36 1 0 1.215380 -2.174329 -2.358257 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3305792 0.1826421 0.1338469 362 basis functions, 696 primitive gaussians, 362 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2090.6037304565 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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) 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) 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) = -1456.02648718 A.U. after 10 cycles Convg = 0.8240D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000739025 RMS 0.000122026 Step number 24 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.33D+00 RLast= 7.39D-02 DXMaxT set to 5.75D-01 Eigenvalues --- 0.00204 0.00266 0.00300 0.00365 0.00511 Eigenvalues --- 0.01250 0.01400 0.02128 0.02155 0.02216 Eigenvalues --- 0.02289 0.02339 0.02391 0.02458 0.02870 Eigenvalues --- 0.03024 0.03127 0.03291 0.04060 0.04275 Eigenvalues --- 0.04713 0.04903 0.05077 0.05244 0.05382 Eigenvalues --- 0.05475 0.05596 0.05757 0.05949 0.06018 Eigenvalues --- 0.06404 0.06636 0.07039 0.07739 0.08054 Eigenvalues --- 0.09191 0.11569 0.11889 0.13856 0.14223 Eigenvalues --- 0.14418 0.14610 0.15759 0.15995 0.16001 Eigenvalues --- 0.16011 0.16024 0.16100 0.16206 0.16530 Eigenvalues --- 0.17018 0.19207 0.21065 0.21485 0.22013 Eigenvalues --- 0.22183 0.23078 0.23899 0.24279 0.24849 Eigenvalues --- 0.25049 0.25083 0.25492 0.25857 0.27313 Eigenvalues --- 0.27824 0.28724 0.31004 0.33919 0.34097 Eigenvalues --- 0.34214 0.34267 0.34351 0.34521 0.34646 Eigenvalues --- 0.37488 0.39182 0.39866 0.41232 0.42446 Eigenvalues --- 0.43444 0.44053 0.45057 0.48230 0.50199 Eigenvalues --- 0.50690 0.50990 0.51396 0.52120 0.53299 Eigenvalues --- 0.53736 0.56212 0.57991 0.61093 0.61932 Eigenvalues --- 0.63121 0.64779 0.77111 0.87319 0.93210 Eigenvalues --- 0.99758 1.055081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.45747 -0.45747 Cosine: 0.508 > 0.500 Length: 1.967 GDIIS step was calculated using 2 of the last 24 vectors. Iteration 1 RMS(Cart)= 0.01902789 RMS(Int)= 0.00010603 Iteration 2 RMS(Cart)= 0.00016950 RMS(Int)= 0.00002346 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002346 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03294 0.00011 0.00012 0.00036 0.00047 3.03341 R2 3.03750 0.00034 0.00011 0.00057 0.00068 3.03818 R3 3.07252 -0.00016 0.00017 -0.00001 0.00016 3.07269 R4 2.78822 -0.00044 0.00008 -0.00022 -0.00014 2.78808 R5 2.73419 -0.00018 -0.00002 -0.00005 -0.00007 2.73412 R6 1.83820 -0.00070 0.00019 -0.00036 -0.00017 1.83803 R7 1.83755 -0.00074 0.00017 -0.00045 -0.00028 1.83728 R8 2.69220 -0.00021 -0.00018 -0.00057 -0.00074 2.69146 R9 1.83351 -0.00002 0.00001 -0.00001 -0.00000 1.83351 R10 2.69358 -0.00022 -0.00008 -0.00088 -0.00097 2.69261 R11 2.70933 0.00012 -0.00007 0.00010 0.00003 2.70937 R12 2.56052 -0.00005 0.00082 -0.00021 0.00061 2.56113 R13 1.90750 -0.00027 0.00026 -0.00029 -0.00003 1.90748 R14 1.90682 -0.00026 0.00028 -0.00027 0.00000 1.90683 R15 2.74509 0.00039 0.00011 0.00105 0.00116 2.74625 R16 2.62160 -0.00044 0.00014 -0.00059 -0.00044 2.62115 R17 2.61915 -0.00028 0.00019 -0.00029 -0.00010 2.61905 R18 2.61811 -0.00037 0.00025 -0.00032 -0.00008 2.61803 R19 2.47132 0.00020 -0.00010 0.00029 0.00019 2.47151 R20 2.54323 0.00005 -0.00005 0.00008 0.00003 2.54326 R21 2.53302 0.00007 -0.00008 0.00002 -0.00006 2.53296 R22 2.53633 0.00009 -0.00017 0.00007 -0.00010 2.53623 R23 2.52804 -0.00003 0.00008 -0.00002 0.00006 2.52810 R24 2.87879 0.00008 -0.00014 -0.00009 -0.00023 2.87856 R25 2.07263 0.00000 -0.00002 -0.00001 -0.00003 2.07261 R26 2.06755 -0.00002 0.00006 0.00006 0.00012 2.06767 R27 2.90508 0.00005 0.00000 0.00019 0.00019 2.90527 R28 2.07136 -0.00001 -0.00000 -0.00003 -0.00003 2.07133 R29 2.91932 -0.00001 0.00009 0.00001 0.00010 2.91943 R30 2.07435 -0.00005 0.00002 -0.00008 -0.00006 2.07429 R31 2.88128 0.00003 0.00011 0.00021 0.00032 2.88160 R32 2.07753 0.00002 0.00002 0.00010 0.00013 2.07766 R33 2.06404 -0.00002 0.00002 0.00001 0.00003 2.06407 R34 2.06354 0.00003 -0.00005 -0.00003 -0.00009 2.06345 R35 2.66566 -0.00001 -0.00024 -0.00002 -0.00027 2.66540 R36 2.64160 0.00013 0.00002 0.00016 0.00018 2.64178 R37 2.04708 -0.00018 0.00002 -0.00025 -0.00024 2.04684 R38 2.05639 -0.00022 -0.00002 -0.00032 -0.00034 2.05605 A1 1.74484 0.00008 -0.00004 0.00031 0.00027 1.74511 A2 1.77214 0.00003 0.00003 0.00005 0.00008 1.77222 A3 2.08126 -0.00003 -0.00018 -0.00034 -0.00052 2.08074 A4 1.85735 -0.00009 0.00000 -0.00050 -0.00049 1.85686 A5 1.98893 -0.00001 0.00011 0.00001 0.00012 1.98905 A6 1.98736 0.00002 0.00007 0.00041 0.00048 1.98784 A7 2.08599 -0.00044 0.00006 -0.00132 -0.00126 2.08473 A8 1.95454 -0.00010 0.00004 -0.00015 -0.00011 1.95443 A9 1.91158 0.00004 -0.00019 0.00044 0.00025 1.91183 A10 1.89125 -0.00000 0.00003 0.00003 0.00006 1.89130 A11 1.93314 0.00008 0.00009 0.00035 0.00043 1.93357 A12 2.06359 -0.00000 -0.00201 0.00080 -0.00139 2.06220 A13 2.08253 0.00000 -0.00203 0.00078 -0.00144 2.08109 A14 2.08302 -0.00004 -0.00223 0.00066 -0.00176 2.08125 A15 2.24842 0.00001 -0.00020 0.00051 0.00028 2.24870 A16 2.18679 -0.00009 -0.00048 -0.00046 -0.00097 2.18582 A17 1.84058 0.00008 -0.00018 0.00019 -0.00001 1.84057 A18 1.80828 0.00001 -0.00006 0.00003 -0.00003 1.80824 A19 2.06231 0.00005 0.00004 0.00007 0.00011 2.06243 A20 1.94833 0.00011 0.00009 0.00027 0.00036 1.94870 A21 1.87575 0.00006 0.00000 0.00009 0.00009 1.87585 A22 1.90319 -0.00003 -0.00030 -0.00032 -0.00062 1.90256 A23 1.90056 -0.00003 0.00038 0.00033 0.00071 1.90127 A24 1.91915 -0.00001 0.00014 -0.00010 0.00004 1.91919 A25 1.93831 -0.00003 -0.00010 -0.00017 -0.00026 1.93804 A26 1.92580 0.00004 -0.00013 0.00017 0.00005 1.92585 A27 1.91909 0.00007 0.00011 0.00057 0.00069 1.91978 A28 1.86024 -0.00001 0.00009 0.00042 0.00051 1.86075 A29 1.89928 -0.00001 -0.00006 -0.00018 -0.00024 1.89904 A30 1.99591 -0.00004 -0.00020 -0.00056 -0.00076 1.99515 A31 1.84630 -0.00004 -0.00012 -0.00067 -0.00079 1.84551 A32 1.94208 0.00003 0.00018 0.00043 0.00060 1.94268 A33 1.93529 0.00012 0.00024 0.00076 0.00100 1.93629 A34 1.84577 -0.00007 0.00008 -0.00029 -0.00021 1.84556 A35 1.87590 -0.00004 -0.00014 -0.00077 -0.00091 1.87499 A36 1.97895 -0.00006 -0.00031 -0.00056 -0.00086 1.97808 A37 1.89194 -0.00001 0.00010 0.00026 0.00036 1.89230 A38 1.93346 0.00007 0.00005 0.00057 0.00062 1.93408 A39 1.94898 0.00004 0.00015 0.00044 0.00059 1.94957 A40 1.86506 -0.00004 0.00027 0.00043 0.00070 1.86576 A41 1.93650 -0.00001 0.00008 0.00012 0.00019 1.93669 A42 1.78235 -0.00001 -0.00002 -0.00014 -0.00016 1.78219 A43 1.95921 -0.00001 -0.00016 -0.00025 -0.00042 1.95879 A44 1.96478 0.00002 -0.00030 -0.00059 -0.00089 1.96389 A45 1.78560 0.00000 0.00026 0.00061 0.00087 1.78647 A46 1.96232 0.00001 -0.00014 -0.00011 -0.00026 1.96206 A47 1.92089 0.00001 0.00009 0.00026 0.00036 1.92125 A48 1.94842 0.00002 -0.00026 -0.00010 -0.00036 1.94806 A49 1.93070 -0.00000 0.00008 -0.00028 -0.00020 1.93050 A50 1.91311 -0.00002 -0.00001 -0.00033 -0.00034 1.91277 A51 2.07477 0.00001 -0.00011 0.00002 -0.00009 2.07468 A52 2.13230 -0.00001 0.00013 0.00001 0.00014 2.13244 A53 2.07600 0.00001 -0.00004 -0.00003 -0.00006 2.07594 A54 2.25064 0.00004 0.00003 0.00021 0.00024 2.25088 A55 1.83139 0.00005 0.00010 0.00006 0.00017 1.83156 A56 2.20113 -0.00010 -0.00013 -0.00027 -0.00040 2.20073 A57 2.30692 0.00006 -0.00008 -0.00000 -0.00008 2.30684 A58 1.94705 -0.00008 -0.00005 -0.00011 -0.00016 1.94688 A59 2.02920 0.00002 0.00013 0.00011 0.00024 2.02944 A60 1.99715 -0.00007 0.00016 -0.00017 -0.00001 1.99714 A61 2.10070 0.00011 -0.00008 0.00045 0.00036 2.10106 A62 2.18530 -0.00003 -0.00008 -0.00028 -0.00037 2.18494 A63 2.24932 -0.00008 -0.00010 -0.00016 -0.00026 2.24906 A64 2.01329 0.00005 0.00012 0.00014 0.00026 2.01355 A65 2.02057 0.00003 -0.00002 0.00002 0.00000 2.02057 D1 3.07881 0.00004 0.00215 0.00342 0.00557 3.08438 D2 1.17299 0.00011 0.00215 0.00384 0.00599 1.17898 D3 -1.02589 0.00007 0.00215 0.00348 0.00563 -1.02026 D4 -0.69840 -0.00003 0.00235 -0.00474 -0.00239 -0.70080 D5 1.13903 0.00001 0.00237 -0.00471 -0.00234 1.13669 D6 -2.93918 -0.00004 0.00254 -0.00456 -0.00201 -2.94119 D7 -2.63866 -0.00001 -0.00190 -0.00109 -0.00299 -2.64165 D8 1.82684 -0.00007 -0.00187 -0.00130 -0.00317 1.82367 D9 -0.37909 -0.00000 -0.00206 -0.00122 -0.00328 -0.38237 D10 2.83532 0.00012 0.00877 0.01073 0.01950 2.85482 D11 0.75559 0.00012 0.00877 0.01098 0.01975 0.77534 D12 -1.34669 0.00011 0.00887 0.01077 0.01964 -1.32705 D13 -1.09926 0.00001 0.00025 0.00265 0.00290 -1.09636 D14 -3.03458 0.00002 0.00006 0.00237 0.00243 -3.03215 D15 1.10075 0.00002 0.00021 0.00274 0.00295 1.10370 D16 -2.33909 0.00004 0.00112 0.00523 0.00635 -2.33275 D17 -0.16672 0.00003 0.00101 0.00516 0.00617 -0.16055 D18 1.92935 0.00006 0.00124 0.00581 0.00705 1.93639 D19 1.92536 -0.00009 -0.00074 -0.00460 -0.00534 1.92002 D20 -0.22666 -0.00003 -0.00056 -0.00418 -0.00474 -0.23140 D21 -2.29278 -0.00006 -0.00058 -0.00432 -0.00490 -2.29768 D22 -0.17963 -0.00006 -0.01137 0.00376 -0.00758 -0.18720 D23 2.97858 -0.00005 -0.01014 0.00333 -0.00678 2.97180 D24 -2.97197 0.00008 0.01012 -0.00334 0.00675 -2.96522 D25 0.18624 0.00009 0.01135 -0.00377 0.00755 0.19379 D26 1.20061 0.00008 -0.00287 0.00314 0.00028 1.20088 D27 -0.89113 0.00006 -0.00294 0.00255 -0.00038 -0.89151 D28 -3.03456 0.00008 -0.00295 0.00285 -0.00010 -3.03466 D29 -1.79123 -0.00003 0.00644 0.00077 0.00721 -1.78403 D30 2.40021 -0.00004 0.00637 0.00018 0.00655 2.40676 D31 0.25678 -0.00003 0.00636 0.00047 0.00683 0.26362 D32 0.11175 -0.00009 0.00694 -0.00231 0.00463 0.11638 D33 -3.03714 -0.00006 0.00673 -0.00198 0.00476 -3.03238 D34 3.12666 -0.00001 -0.00096 -0.00036 -0.00131 3.12535 D35 -0.02223 0.00002 -0.00116 -0.00002 -0.00118 -0.02341 D36 3.04574 0.00007 -0.00611 0.00229 -0.00381 3.04193 D37 -0.10411 0.00008 -0.00731 0.00196 -0.00535 -0.10946 D38 0.02503 -0.00001 0.00140 0.00034 0.00174 0.02677 D39 -3.12482 -0.00000 0.00020 0.00000 0.00020 -3.12461 D40 -3.13425 0.00003 0.00022 0.00056 0.00078 -3.13347 D41 0.00025 0.00003 0.00015 0.00047 0.00062 0.00088 D42 -0.01571 -0.00001 -0.00097 -0.00049 -0.00145 -0.01716 D43 3.13461 -0.00002 0.00030 -0.00014 0.00016 3.13477 D44 -3.11537 0.00002 0.00181 -0.00056 0.00125 -3.11412 D45 0.01015 0.00001 0.00062 -0.00014 0.00048 0.01063 D46 -0.00109 -0.00002 0.00010 0.00015 0.00024 -0.00085 D47 3.14136 0.00005 -0.00009 0.00048 0.00039 -3.14144 D48 3.13949 0.00003 -0.00001 0.00042 0.00041 3.13990 D49 0.00663 -0.00000 0.00023 0.00002 0.00025 0.00687 D50 -0.00717 0.00002 -0.00052 -0.00008 -0.00060 -0.00777 D51 3.13356 -0.00005 -0.00033 -0.00041 -0.00074 3.13282 D52 1.15170 0.00001 -0.00037 -0.00165 -0.00202 1.14968 D53 -3.05819 -0.00004 -0.00031 -0.00185 -0.00217 -3.06036 D54 -0.90360 0.00000 -0.00039 -0.00131 -0.00170 -0.90530 D55 -3.06202 0.00001 -0.00065 -0.00204 -0.00269 -3.06471 D56 -0.98872 -0.00005 -0.00059 -0.00225 -0.00284 -0.99157 D57 1.16587 -0.00000 -0.00067 -0.00170 -0.00237 1.16350 D58 -0.92542 0.00002 -0.00078 -0.00201 -0.00279 -0.92821 D59 1.14787 -0.00003 -0.00072 -0.00222 -0.00294 1.14494 D60 -2.98072 0.00001 -0.00080 -0.00167 -0.00247 -2.98319 D61 0.49091 -0.00002 -0.00103 -0.00396 -0.00499 0.48593 D62 2.58339 0.00001 -0.00125 -0.00376 -0.00501 2.57838 D63 -1.56172 -0.00002 -0.00129 -0.00408 -0.00537 -1.56709 D64 2.61528 0.00005 -0.00094 -0.00328 -0.00422 2.61105 D65 -1.57543 0.00007 -0.00116 -0.00308 -0.00425 -1.57967 D66 0.56264 0.00004 -0.00121 -0.00340 -0.00461 0.55804 D67 -1.57732 -0.00001 -0.00110 -0.00423 -0.00534 -1.58266 D68 0.51516 0.00001 -0.00133 -0.00403 -0.00536 0.50980 D69 2.65323 -0.00001 -0.00137 -0.00435 -0.00572 2.64751 D70 -1.46340 0.00004 -0.00053 0.00076 0.00023 -1.46317 D71 0.52387 0.00001 -0.00017 0.00136 0.00119 0.52506 D72 2.63229 0.00003 -0.00062 0.00045 -0.00017 2.63213 D73 2.69564 -0.00001 -0.00069 0.00034 -0.00035 2.69529 D74 -1.60028 -0.00005 -0.00033 0.00094 0.00061 -1.59967 D75 0.50815 -0.00003 -0.00078 0.00004 -0.00075 0.50740 D76 0.56398 -0.00001 -0.00063 -0.00003 -0.00066 0.56332 D77 2.55125 -0.00005 -0.00027 0.00057 0.00030 2.55155 D78 -1.62351 -0.00003 -0.00072 -0.00033 -0.00105 -1.62456 D79 1.44647 0.00002 0.00098 0.00213 0.00311 1.44958 D80 -0.65570 0.00000 0.00112 0.00195 0.00307 -0.65262 D81 -2.79110 0.00002 0.00126 0.00264 0.00390 -2.78720 D82 -0.60199 -0.00001 0.00072 0.00153 0.00225 -0.59975 D83 -2.70416 -0.00002 0.00086 0.00135 0.00221 -2.70195 D84 1.44363 -0.00000 0.00100 0.00204 0.00304 1.44666 D85 -2.70655 -0.00001 0.00107 0.00220 0.00328 -2.70327 D86 1.47447 -0.00002 0.00122 0.00202 0.00324 1.47772 D87 -0.66093 0.00000 0.00136 0.00271 0.00407 -0.65686 D88 -0.03421 -0.00002 -0.00214 0.00043 -0.00172 -0.03592 D89 3.11474 -0.00001 -0.00207 0.00053 -0.00155 3.11319 D90 3.12401 -0.00000 -0.00091 -0.00000 -0.00092 3.12310 D91 -0.01023 0.00000 -0.00084 0.00009 -0.00075 -0.01098 D92 0.01439 -0.00003 0.00067 -0.00028 0.00039 0.01477 D93 -3.13306 -0.00003 0.00061 -0.00036 0.00025 -3.13281 D94 -3.13423 -0.00000 0.00047 0.00005 0.00052 -3.13372 D95 0.00150 -0.00000 0.00041 -0.00003 0.00038 0.00188 Item Value Threshold Converged? Maximum Force 0.000739 0.002500 YES RMS Force 0.000122 0.001667 YES Maximum Displacement 0.138148 0.010000 NO RMS Displacement 0.019058 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.605213 0.000000 3 O 1.607735 2.461037 0.000000 4 O 1.625996 2.502982 2.589211 0.000000 5 O 6.229018 4.805072 7.162550 6.854417 0.000000 6 O 4.461383 2.879033 5.040019 4.849110 3.052449 7 O 1.475387 2.658111 2.586204 2.600783 6.572760 8 N 8.138776 7.490288 8.409155 7.082888 8.918271 9 N 5.990959 4.630860 6.574501 5.759906 4.386032 10 N 7.445798 6.282955 7.724308 6.949804 6.570491 11 N 6.432064 5.949462 7.026684 5.218289 7.744025 12 N 5.009742 4.158049 5.908119 4.214107 5.384073 13 C 2.636953 1.446832 3.848831 3.093783 3.768542 14 C 5.633842 4.116736 6.330786 5.748957 2.959893 15 C 3.900753 2.395312 4.800628 4.508747 2.458148 16 C 5.162861 3.797729 6.246927 5.588555 1.424259 17 C 5.801186 4.413921 6.825308 5.860071 2.369912 18 C 6.995836 6.285217 7.419928 5.983997 7.685317 19 C 5.690649 4.600962 6.344860 5.096629 5.302210 20 C 6.672337 5.680227 7.105199 5.952810 6.524943 21 C 7.034046 5.689016 7.385856 6.789078 5.377117 22 C 5.465356 4.948243 6.290496 4.315784 6.701301 23 H 2.155596 3.317507 3.115915 0.972245 7.531903 24 H 2.168285 2.489255 0.972644 2.823333 7.071552 25 H 6.111472 4.775911 7.012909 6.936755 0.970253 26 H 8.438587 7.964727 8.686647 7.247464 9.721059 27 H 8.627829 7.875112 8.778900 7.699043 9.104859 28 H 2.771915 2.080854 4.189008 3.363346 3.922017 29 H 3.006684 2.077954 4.249704 2.854284 4.237732 30 H 6.500523 4.927616 7.072754 6.745302 2.945087 31 H 3.994714 2.554555 4.703849 4.951065 2.562706 32 H 5.155212 4.033992 6.435884 5.529052 2.087538 33 H 6.875806 5.485053 7.905089 6.926868 2.484144 34 H 5.571780 4.373112 6.711738 5.356351 3.303294 35 H 7.633446 6.194252 7.902433 7.572710 5.326489 36 H 5.303626 5.058276 6.270353 3.989922 7.095822 6 7 8 9 10 6 O 0.000000 7 O 5.429333 0.000000 8 N 6.545221 9.449836 0.000000 9 N 2.357612 7.116663 4.629030 0.000000 10 N 4.353577 8.749212 3.064982 2.265076 0.000000 11 N 5.538392 7.593076 2.325825 4.045494 3.716276 12 N 3.451507 6.053911 4.173163 2.463032 3.592715 13 C 2.436614 3.281672 7.353721 4.057418 6.018218 14 C 1.424868 6.573670 6.053831 1.453255 3.645073 15 C 1.433734 4.537391 7.547359 3.478059 5.620643 16 C 2.375756 5.585998 7.939495 3.665729 5.930475 17 C 2.376229 6.474845 6.736563 2.513039 4.711230 18 C 5.360060 8.264289 1.355292 3.528419 2.555878 19 C 3.132467 6.859642 3.651128 1.387053 2.301373 20 C 4.228276 7.946224 2.421237 2.208634 1.385400 21 C 3.350240 8.256910 4.276679 1.385943 1.307866 22 C 4.694934 6.520425 3.541345 3.567116 4.026777 23 H 5.737570 2.619551 7.677949 6.608389 7.783033 24 H 4.639870 3.409510 7.719292 6.014557 6.982548 25 H 3.488887 6.290240 9.672406 5.163846 7.353633 26 H 7.313896 9.725207 1.009393 5.511470 4.060430 27 H 6.695317 9.988697 1.009048 4.726233 2.782228 28 H 3.378915 2.884560 8.271824 5.010650 7.035308 29 H 2.663615 3.796908 6.478392 3.601630 5.438082 30 H 2.058804 7.418678 6.600651 2.043917 3.852368 31 H 2.050177 4.476149 8.452305 4.342139 6.403250 32 H 3.303628 5.332538 8.448466 4.479427 6.723648 33 H 3.284980 7.489600 7.183704 3.051459 5.046546 34 H 2.878635 6.253169 6.203742 2.608576 4.649502 35 H 3.608694 8.823036 5.189583 2.147670 2.125173 36 H 5.296764 6.196064 4.381294 4.488681 5.113965 11 12 13 14 15 11 N 0.000000 12 N 2.415907 0.000000 13 C 5.659947 3.502309 0.000000 14 C 5.208220 3.146259 3.356298 0.000000 15 C 6.178076 3.878311 1.523269 2.352819 0.000000 16 C 6.541693 4.135760 2.563478 2.385843 1.544895 17 C 5.513351 3.222457 3.223633 1.537400 2.387586 18 C 1.345838 2.818823 6.046696 4.892264 6.271103 19 C 2.681791 1.342114 4.076119 2.562081 4.010793 20 C 2.374437 2.442566 5.360918 3.635241 5.286436 21 C 4.431326 3.524642 5.316302 2.521307 4.653483 22 C 1.340384 1.337812 4.486490 4.447544 5.105481 23 H 5.706490 4.863076 3.788275 6.592663 5.273652 24 H 6.537783 5.540355 3.898226 5.901882 4.679976 25 H 8.424813 6.039141 3.865286 3.720267 2.645029 26 H 2.505454 4.715481 7.887388 6.904622 8.235985 27 H 3.232234 4.770440 7.793822 6.173055 7.828903 28 H 6.429474 4.275188 1.096777 4.199584 2.159623 29 H 4.654644 2.514167 1.094162 3.236317 2.171265 30 H 6.059952 4.159175 4.257406 1.096100 3.016321 31 H 7.164561 4.926428 2.140544 3.141669 1.097667 32 H 6.820144 4.421671 2.660668 3.350307 2.209231 33 H 6.130287 3.999003 4.273119 2.199413 3.340287 34 H 4.731277 2.439481 3.125363 2.169933 2.816375 35 H 5.510586 4.512856 5.847708 2.786105 4.944851 36 H 2.056702 2.058922 4.574613 5.174012 5.446589 16 17 18 19 20 16 C 0.000000 17 C 1.524878 0.000000 18 C 6.644298 5.484408 0.000000 19 C 4.290393 3.157077 2.385308 0.000000 20 C 5.621379 4.420078 1.410468 1.397968 0.000000 21 C 4.887820 3.731776 3.512205 2.206683 2.117133 22 C 5.417719 4.522392 2.304572 2.217202 2.661703 23 H 6.243550 6.560550 6.611646 5.866784 6.710979 24 H 6.176197 6.588160 6.792896 5.809274 6.446778 25 H 1.959752 3.220340 8.422070 6.040308 7.286780 26 H 8.667807 7.512086 2.036354 4.419703 3.313936 27 H 8.244644 7.020350 2.047173 3.999078 2.625649 28 H 2.787904 3.738511 6.945454 5.003428 6.327657 29 H 2.872186 3.032331 5.149837 3.309322 4.599440 30 H 2.900758 2.188541 5.562313 3.378425 4.204316 31 H 2.190147 3.301875 7.213224 4.989337 6.194248 32 H 1.099449 2.195089 7.116445 4.862321 6.243260 33 H 2.178392 1.092259 6.008742 3.803004 4.913848 34 H 2.165585 1.091931 4.905624 2.735456 4.056656 35 H 5.122011 4.077235 4.546697 3.234829 3.174710 36 H 5.731520 5.017812 3.266425 3.205971 3.749381 21 22 23 24 25 21 C 0.000000 22 C 4.354423 0.000000 23 H 7.668004 4.809020 0.000000 24 H 6.696336 5.924892 3.530903 0.000000 25 H 6.159369 7.336227 7.575548 7.016084 0.000000 26 H 5.253070 3.837244 7.745533 8.030721 10.450854 27 H 4.081799 4.345305 8.362638 8.017115 9.869324 28 H 6.315008 5.176809 3.824884 4.471090 3.843519 29 H 4.903566 3.432803 3.534760 4.202135 4.538529 30 H 2.567526 5.423687 7.611650 6.600798 3.719133 31 H 5.375185 6.123709 5.698031 4.650133 2.375747 32 H 5.778080 5.590590 6.038979 6.512720 2.357751 33 H 4.038363 5.230736 7.600542 7.660079 3.432614 34 H 3.923545 3.651437 5.979754 6.508387 4.065628 35 H 1.083140 5.418028 8.482024 7.197933 6.086957 36 H 5.390379 1.088015 4.280919 6.053377 7.658017 26 27 28 29 30 26 H 0.000000 27 H 1.741353 0.000000 28 H 8.759423 8.769613 0.000000 29 H 6.970063 7.001746 1.798467 0.000000 30 H 7.517493 6.570473 5.051592 4.279047 0.000000 31 H 9.147629 8.674195 2.516890 3.057594 3.535957 32 H 9.100628 8.858667 2.471831 2.923216 3.952155 33 H 7.998098 7.413150 4.683852 4.088969 2.407360 34 H 6.891273 6.626132 3.604414 2.594348 3.045883 35 H 6.182640 4.852191 6.825862 5.600212 2.382258 36 H 4.486080 5.263217 5.074391 3.495754 6.209070 31 32 33 34 35 31 H 0.000000 32 H 2.779832 0.000000 33 H 4.120028 2.717674 0.000000 34 H 3.865769 2.421294 1.784727 0.000000 35 H 5.507674 6.108356 4.226091 4.514496 0.000000 36 H 6.446443 5.703909 5.749650 4.045162 6.438029 36 36 H 0.000000 Framework group C1[X(C10H14N5O6P)] Deg. of freedom 102 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.376580 -1.539172 0.243087 2 8 0 -2.448369 -0.275969 0.588700 3 8 0 -3.562428 -2.159552 1.714617 4 8 0 -2.329089 -2.509379 -0.534940 5 8 0 -1.149645 4.241609 -0.408054 6 8 0 -0.340650 1.645911 0.979505 7 8 0 -4.643876 -1.324911 -0.481356 8 7 0 4.711147 -2.449294 0.238854 9 7 0 1.925585 1.240485 0.471429 10 7 0 3.767036 0.249848 1.342214 11 7 0 2.850026 -2.347672 -1.152319 12 7 0 1.311273 -0.485326 -1.174997 13 6 0 -1.958753 0.561745 -0.484535 14 6 0 0.835756 2.198881 0.395945 15 6 0 -1.479098 1.867305 0.136585 16 6 0 -1.030179 2.913319 -0.907939 17 6 0 0.460808 2.619698 -1.034414 18 6 0 3.601624 -1.794832 -0.182397 19 6 0 2.073462 0.036577 -0.201368 20 6 0 3.220377 -0.544512 0.347483 21 6 0 2.964615 1.281625 1.387705 22 6 0 1.773760 -1.673294 -1.580681 23 1 0 -2.811161 -3.065061 -1.170617 24 1 0 -2.739363 -2.123279 2.231612 25 1 0 -2.086318 4.416189 -0.224873 26 1 0 4.848159 -3.401025 -0.068246 27 1 0 5.192238 -2.123349 1.063773 28 1 0 -2.778610 0.759655 -1.185667 29 1 0 -1.139707 0.044491 -0.993262 30 1 0 1.155368 3.060267 0.993688 31 1 0 -2.283048 2.266908 0.768134 32 1 0 -1.563635 2.802956 -1.862943 33 1 0 1.016876 3.498081 -1.369470 34 1 0 0.632275 1.792099 -1.725784 35 1 0 3.069075 2.124408 2.060012 36 1 0 1.199304 -2.161789 -2.364995 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3288122 0.1844891 0.1345848 362 basis functions, 696 primitive gaussians, 362 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2092.3950410783 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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) 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) 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) = -1456.02649744 A.U. after 10 cycles Convg = 0.6977D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000606310 RMS 0.000095953 Step number 25 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.51D+00 RLast= 4.88D-02 DXMaxT set to 5.75D-01 Eigenvalues --- 0.00212 0.00239 0.00299 0.00366 0.00488 Eigenvalues --- 0.01240 0.01396 0.01929 0.02129 0.02200 Eigenvalues --- 0.02229 0.02325 0.02360 0.02399 0.02868 Eigenvalues --- 0.03023 0.03147 0.03271 0.04068 0.04260 Eigenvalues --- 0.04701 0.04891 0.05125 0.05257 0.05408 Eigenvalues --- 0.05446 0.05583 0.05757 0.06000 0.06061 Eigenvalues --- 0.06641 0.06766 0.07041 0.07756 0.08048 Eigenvalues --- 0.09319 0.11570 0.11959 0.13854 0.14299 Eigenvalues --- 0.14430 0.14616 0.15753 0.15964 0.16001 Eigenvalues --- 0.16003 0.16019 0.16085 0.16224 0.16482 Eigenvalues --- 0.17054 0.19597 0.21206 0.21501 0.22022 Eigenvalues --- 0.22171 0.22665 0.23916 0.24199 0.24840 Eigenvalues --- 0.25060 0.25122 0.25398 0.25890 0.27366 Eigenvalues --- 0.27844 0.28770 0.31195 0.33921 0.34087 Eigenvalues --- 0.34215 0.34271 0.34374 0.34525 0.34654 Eigenvalues --- 0.37686 0.39201 0.39886 0.41407 0.42886 Eigenvalues --- 0.43505 0.44034 0.44554 0.49160 0.50023 Eigenvalues --- 0.50482 0.50990 0.51465 0.51796 0.53294 Eigenvalues --- 0.53836 0.56211 0.56298 0.61093 0.61961 Eigenvalues --- 0.62964 0.64932 0.77010 0.81369 0.93200 Eigenvalues --- 0.99115 1.021511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.458 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.87290 -0.87290 Cosine: 0.953 > 0.500 Length: 1.050 GDIIS step was calculated using 2 of the last 25 vectors. Iteration 1 RMS(Cart)= 0.01656719 RMS(Int)= 0.00009552 Iteration 2 RMS(Cart)= 0.00014949 RMS(Int)= 0.00000811 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000811 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03341 -0.00002 0.00041 0.00003 0.00044 3.03386 R2 3.03818 0.00013 0.00059 0.00011 0.00070 3.03888 R3 3.07269 -0.00026 0.00014 -0.00027 -0.00013 3.07256 R4 2.78808 -0.00037 -0.00012 -0.00021 -0.00033 2.78774 R5 2.73412 -0.00015 -0.00006 -0.00009 -0.00016 2.73396 R6 1.83803 -0.00061 -0.00015 -0.00044 -0.00059 1.83745 R7 1.83728 -0.00060 -0.00024 -0.00046 -0.00070 1.83658 R8 2.69146 -0.00005 -0.00065 -0.00005 -0.00070 2.69075 R9 1.83351 -0.00003 -0.00000 -0.00001 -0.00002 1.83350 R10 2.69261 -0.00005 -0.00084 -0.00023 -0.00108 2.69153 R11 2.70937 0.00012 0.00003 0.00020 0.00022 2.70959 R12 2.56113 -0.00010 0.00053 -0.00026 0.00027 2.56141 R13 1.90748 -0.00019 -0.00002 -0.00021 -0.00023 1.90724 R14 1.90683 -0.00019 0.00000 -0.00021 -0.00021 1.90662 R15 2.74625 0.00025 0.00101 0.00047 0.00148 2.74773 R16 2.62115 -0.00028 -0.00039 -0.00039 -0.00078 2.62037 R17 2.61905 -0.00020 -0.00009 -0.00028 -0.00037 2.61868 R18 2.61803 -0.00033 -0.00007 -0.00039 -0.00046 2.61757 R19 2.47151 0.00011 0.00016 0.00018 0.00034 2.47185 R20 2.54326 0.00000 0.00003 -0.00002 0.00001 2.54327 R21 2.53296 0.00006 -0.00005 0.00007 0.00002 2.53298 R22 2.53623 0.00008 -0.00009 0.00011 0.00003 2.53626 R23 2.52810 -0.00007 0.00005 -0.00011 -0.00006 2.52804 R24 2.87856 0.00012 -0.00020 0.00018 -0.00001 2.87855 R25 2.07261 0.00000 -0.00002 -0.00000 -0.00002 2.07258 R26 2.06767 -0.00003 0.00010 -0.00004 0.00006 2.06773 R27 2.90527 0.00004 0.00016 0.00007 0.00023 2.90549 R28 2.07133 -0.00001 -0.00003 -0.00002 -0.00005 2.07128 R29 2.91943 -0.00002 0.00009 -0.00009 -0.00000 2.91943 R30 2.07429 -0.00004 -0.00005 -0.00006 -0.00011 2.07418 R31 2.88160 0.00002 0.00028 0.00004 0.00032 2.88192 R32 2.07766 0.00000 0.00011 0.00002 0.00013 2.07779 R33 2.06407 -0.00003 0.00003 -0.00004 -0.00001 2.06406 R34 2.06345 0.00004 -0.00007 0.00005 -0.00002 2.06343 R35 2.66540 0.00004 -0.00023 0.00011 -0.00012 2.66528 R36 2.64178 0.00010 0.00016 0.00016 0.00032 2.64210 R37 2.04684 -0.00010 -0.00021 -0.00012 -0.00033 2.04651 R38 2.05605 -0.00011 -0.00030 -0.00013 -0.00043 2.05562 A1 1.74511 0.00003 0.00024 0.00001 0.00025 1.74536 A2 1.77222 0.00000 0.00007 0.00002 0.00009 1.77230 A3 2.08074 0.00003 -0.00045 0.00011 -0.00034 2.08040 A4 1.85686 -0.00007 -0.00043 -0.00018 -0.00061 1.85626 A5 1.98905 -0.00003 0.00010 -0.00008 0.00002 1.98907 A6 1.98784 0.00003 0.00042 0.00010 0.00051 1.98835 A7 2.08473 -0.00032 -0.00110 -0.00064 -0.00174 2.08299 A8 1.95443 -0.00011 -0.00009 -0.00023 -0.00033 1.95411 A9 1.91183 0.00004 0.00022 0.00036 0.00058 1.91241 A10 1.89130 0.00001 0.00005 0.00011 0.00015 1.89146 A11 1.93357 0.00006 0.00038 0.00002 0.00038 1.93395 A12 2.06220 -0.00001 -0.00121 -0.00031 -0.00158 2.06062 A13 2.08109 -0.00000 -0.00125 -0.00028 -0.00160 2.07949 A14 2.08125 -0.00002 -0.00154 -0.00030 -0.00191 2.07935 A15 2.24870 0.00003 0.00024 0.00045 0.00069 2.24939 A16 2.18582 -0.00006 -0.00085 0.00008 -0.00077 2.18504 A17 1.84057 0.00004 -0.00001 0.00021 0.00020 1.84077 A18 1.80824 0.00003 -0.00003 0.00009 0.00006 1.80830 A19 2.06243 0.00002 0.00010 -0.00000 0.00009 2.06252 A20 1.94870 0.00006 0.00032 0.00009 0.00041 1.94910 A21 1.87585 0.00002 0.00008 0.00003 0.00011 1.87595 A22 1.90256 -0.00002 -0.00055 -0.00001 -0.00056 1.90200 A23 1.90127 -0.00002 0.00062 -0.00005 0.00057 1.90184 A24 1.91919 0.00000 0.00003 -0.00009 -0.00005 1.91914 A25 1.93804 -0.00000 -0.00023 -0.00004 -0.00027 1.93777 A26 1.92585 0.00002 0.00004 0.00015 0.00019 1.92604 A27 1.91978 0.00007 0.00060 0.00041 0.00101 1.92080 A28 1.86075 -0.00002 0.00045 0.00010 0.00054 1.86129 A29 1.89904 -0.00002 -0.00021 -0.00017 -0.00038 1.89867 A30 1.99515 0.00002 -0.00066 0.00008 -0.00058 1.99457 A31 1.84551 -0.00005 -0.00069 -0.00037 -0.00106 1.84444 A32 1.94268 0.00000 0.00053 -0.00005 0.00048 1.94316 A33 1.93629 0.00009 0.00087 0.00030 0.00117 1.93746 A34 1.84556 -0.00008 -0.00019 -0.00029 -0.00048 1.84508 A35 1.87499 -0.00003 -0.00080 -0.00032 -0.00112 1.87387 A36 1.97808 0.00000 -0.00075 0.00009 -0.00066 1.97742 A37 1.89230 -0.00003 0.00031 -0.00004 0.00027 1.89257 A38 1.93408 0.00005 0.00054 0.00025 0.00079 1.93487 A39 1.94957 0.00003 0.00051 0.00005 0.00057 1.95013 A40 1.86576 -0.00009 0.00061 -0.00013 0.00048 1.86624 A41 1.93669 0.00001 0.00017 -0.00005 0.00012 1.93681 A42 1.78219 0.00005 -0.00014 -0.00006 -0.00020 1.78199 A43 1.95879 -0.00003 -0.00036 0.00007 -0.00029 1.95849 A44 1.96389 0.00003 -0.00077 0.00012 -0.00066 1.96323 A45 1.78647 -0.00000 0.00076 -0.00010 0.00065 1.78712 A46 1.96206 0.00001 -0.00022 0.00012 -0.00010 1.96196 A47 1.92125 0.00000 0.00031 0.00001 0.00032 1.92157 A48 1.94806 0.00002 -0.00031 0.00022 -0.00009 1.94797 A49 1.93050 0.00000 -0.00017 -0.00006 -0.00023 1.93027 A50 1.91277 -0.00002 -0.00030 -0.00019 -0.00049 1.91228 A51 2.07468 0.00001 -0.00008 0.00003 -0.00005 2.07463 A52 2.13244 -0.00004 0.00012 -0.00010 0.00002 2.13246 A53 2.07594 0.00002 -0.00005 0.00007 0.00002 2.07595 A54 2.25088 0.00002 0.00021 0.00010 0.00031 2.25118 A55 1.83156 0.00003 0.00015 -0.00003 0.00011 1.83167 A56 2.20073 -0.00005 -0.00035 -0.00006 -0.00041 2.20032 A57 2.30684 0.00008 -0.00007 0.00013 0.00006 2.30690 A58 1.94688 -0.00005 -0.00014 -0.00005 -0.00020 1.94669 A59 2.02944 -0.00003 0.00021 -0.00008 0.00013 2.02958 A60 1.99714 -0.00005 -0.00001 -0.00017 -0.00017 1.99697 A61 2.10106 0.00005 0.00031 0.00024 0.00056 2.10161 A62 2.18494 -0.00001 -0.00032 -0.00006 -0.00038 2.18456 A63 2.24906 -0.00002 -0.00023 -0.00001 -0.00024 2.24882 A64 2.01355 0.00001 0.00023 -0.00001 0.00022 2.01378 A65 2.02057 0.00001 0.00000 0.00002 0.00002 2.02059 D1 3.08438 0.00002 0.00486 0.00016 0.00502 3.08939 D2 1.17898 0.00009 0.00523 0.00034 0.00557 1.18454 D3 -1.02026 0.00003 0.00491 0.00012 0.00504 -1.01522 D4 -0.70080 -0.00001 -0.00209 0.00011 -0.00198 -0.70278 D5 1.13669 -0.00001 -0.00204 0.00008 -0.00196 1.13473 D6 -2.94119 -0.00005 -0.00176 0.00001 -0.00175 -2.94294 D7 -2.64165 -0.00003 -0.00261 0.00014 -0.00246 -2.64411 D8 1.82367 -0.00005 -0.00277 0.00018 -0.00259 1.82108 D9 -0.38237 0.00003 -0.00286 0.00036 -0.00250 -0.38487 D10 2.85482 0.00009 0.01702 0.00118 0.01820 2.87302 D11 0.77534 0.00008 0.01724 0.00127 0.01851 0.79385 D12 -1.32705 0.00009 0.01714 0.00112 0.01826 -1.30878 D13 -1.09636 0.00001 0.00253 0.00057 0.00310 -1.09326 D14 -3.03215 -0.00001 0.00212 0.00069 0.00281 -3.02934 D15 1.10370 0.00001 0.00257 0.00066 0.00323 1.10693 D16 -2.33275 -0.00002 0.00554 0.00091 0.00645 -2.32630 D17 -0.16055 0.00003 0.00539 0.00132 0.00671 -0.15384 D18 1.93639 0.00001 0.00615 0.00123 0.00738 1.94377 D19 1.92002 -0.00001 -0.00466 -0.00146 -0.00612 1.91390 D20 -0.23140 -0.00002 -0.00414 -0.00155 -0.00569 -0.23709 D21 -2.29768 -0.00002 -0.00428 -0.00154 -0.00581 -2.30349 D22 -0.18720 -0.00004 -0.00662 -0.00106 -0.00767 -0.19487 D23 2.97180 -0.00003 -0.00592 -0.00078 -0.00668 2.96512 D24 -2.96522 0.00007 0.00589 0.00166 0.00754 -2.95768 D25 0.19379 0.00008 0.00659 0.00194 0.00852 0.20232 D26 1.20088 0.00011 0.00024 0.00389 0.00413 1.20501 D27 -0.89151 0.00007 -0.00033 0.00341 0.00308 -0.88843 D28 -3.03466 0.00009 -0.00009 0.00369 0.00361 -3.03105 D29 -1.78403 -0.00004 0.00629 -0.00330 0.00299 -1.78104 D30 2.40676 -0.00008 0.00572 -0.00378 0.00194 2.40871 D31 0.26362 -0.00005 0.00596 -0.00350 0.00247 0.26608 D32 0.11638 -0.00010 0.00404 -0.00566 -0.00162 0.11476 D33 -3.03238 -0.00007 0.00415 -0.00478 -0.00063 -3.03301 D34 3.12535 0.00002 -0.00115 0.00041 -0.00074 3.12461 D35 -0.02341 0.00005 -0.00103 0.00128 0.00025 -0.02316 D36 3.04193 0.00006 -0.00333 0.00434 0.00102 3.04295 D37 -0.10946 0.00011 -0.00467 0.00560 0.00093 -0.10853 D38 0.02677 -0.00006 0.00152 -0.00148 0.00004 0.02681 D39 -3.12461 -0.00001 0.00018 -0.00023 -0.00005 -3.12467 D40 -3.13347 0.00001 0.00068 0.00036 0.00105 -3.13242 D41 0.00088 -0.00001 0.00054 -0.00006 0.00048 0.00136 D42 -0.01716 0.00005 -0.00127 0.00096 -0.00031 -0.01748 D43 3.13477 -0.00001 0.00014 -0.00037 -0.00023 3.13454 D44 -3.11412 0.00001 0.00109 0.00035 0.00145 -3.11267 D45 0.01063 0.00001 0.00042 0.00008 0.00049 0.01112 D46 -0.00085 -0.00002 0.00021 -0.00041 -0.00020 -0.00105 D47 -3.14144 0.00004 0.00034 0.00043 0.00077 -3.14067 D48 3.13990 0.00004 0.00036 0.00109 0.00144 3.14134 D49 0.00687 -0.00000 0.00022 0.00004 0.00026 0.00713 D50 -0.00777 0.00002 -0.00052 0.00035 -0.00017 -0.00794 D51 3.13282 -0.00004 -0.00065 -0.00050 -0.00115 3.13167 D52 1.14968 0.00001 -0.00176 0.00002 -0.00174 1.14794 D53 -3.06036 -0.00003 -0.00189 -0.00009 -0.00198 -3.06235 D54 -0.90530 0.00001 -0.00148 0.00026 -0.00122 -0.90652 D55 -3.06471 -0.00000 -0.00235 -0.00003 -0.00237 -3.06708 D56 -0.99157 -0.00004 -0.00248 -0.00013 -0.00262 -0.99418 D57 1.16350 -0.00000 -0.00207 0.00022 -0.00185 1.16164 D58 -0.92821 0.00002 -0.00243 0.00008 -0.00235 -0.93056 D59 1.14494 -0.00001 -0.00256 -0.00003 -0.00259 1.14234 D60 -2.98319 0.00002 -0.00215 0.00033 -0.00183 -2.98501 D61 0.48593 -0.00003 -0.00435 -0.00055 -0.00490 0.48102 D62 2.57838 -0.00001 -0.00437 -0.00028 -0.00466 2.57372 D63 -1.56709 -0.00004 -0.00469 -0.00044 -0.00512 -1.57221 D64 2.61105 0.00005 -0.00369 0.00009 -0.00360 2.60746 D65 -1.57967 0.00007 -0.00371 0.00035 -0.00335 -1.58303 D66 0.55804 0.00005 -0.00402 0.00020 -0.00382 0.55422 D67 -1.58266 -0.00000 -0.00466 -0.00038 -0.00504 -1.58770 D68 0.50980 0.00002 -0.00468 -0.00012 -0.00480 0.50500 D69 2.64751 -0.00000 -0.00500 -0.00027 -0.00526 2.64225 D70 -1.46317 0.00006 0.00020 0.00130 0.00150 -1.46168 D71 0.52506 0.00000 0.00104 0.00114 0.00218 0.52723 D72 2.63213 0.00005 -0.00014 0.00127 0.00113 2.63326 D73 2.69529 0.00000 -0.00031 0.00108 0.00077 2.69606 D74 -1.59967 -0.00006 0.00053 0.00092 0.00145 -1.59822 D75 0.50740 -0.00001 -0.00065 0.00105 0.00040 0.50780 D76 0.56332 0.00001 -0.00058 0.00088 0.00030 0.56362 D77 2.55155 -0.00005 0.00026 0.00072 0.00098 2.55253 D78 -1.62456 -0.00000 -0.00092 0.00086 -0.00006 -1.62463 D79 1.44958 0.00001 0.00271 -0.00040 0.00232 1.45190 D80 -0.65262 -0.00000 0.00268 -0.00059 0.00209 -0.65053 D81 -2.78720 0.00001 0.00340 -0.00046 0.00294 -2.78426 D82 -0.59975 -0.00001 0.00196 -0.00037 0.00159 -0.59816 D83 -2.70195 -0.00002 0.00193 -0.00057 0.00136 -2.70058 D84 1.44666 -0.00001 0.00265 -0.00044 0.00221 1.44887 D85 -2.70327 -0.00002 0.00286 -0.00048 0.00238 -2.70089 D86 1.47772 -0.00003 0.00283 -0.00067 0.00216 1.47987 D87 -0.65686 -0.00002 0.00355 -0.00054 0.00301 -0.65385 D88 -0.03592 -0.00002 -0.00150 -0.00049 -0.00198 -0.03791 D89 3.11319 -0.00000 -0.00135 -0.00005 -0.00140 3.11179 D90 3.12310 -0.00001 -0.00080 -0.00020 -0.00100 3.12210 D91 -0.01098 0.00001 -0.00065 0.00024 -0.00041 -0.01139 D92 0.01477 -0.00003 0.00034 -0.00081 -0.00047 0.01430 D93 -3.13281 -0.00004 0.00022 -0.00115 -0.00093 -3.13375 D94 -3.13372 0.00000 0.00045 0.00004 0.00049 -3.13323 D95 0.00188 -0.00001 0.00033 -0.00031 0.00002 0.00191 Item Value Threshold Converged? Maximum Force 0.000606 0.002500 YES RMS Force 0.000096 0.001667 YES Maximum Displacement 0.127371 0.010000 NO RMS Displacement 0.016580 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.605447 0.000000 3 O 1.608106 2.461756 0.000000 4 O 1.625926 2.503196 2.588863 0.000000 5 O 6.234952 4.805795 7.166387 6.853274 0.000000 6 O 4.458583 2.879327 5.040464 4.832386 3.051413 7 O 1.475210 2.657903 2.586393 2.601012 6.587851 8 N 8.100344 7.479587 8.386732 7.016545 8.920185 9 N 5.970031 4.623320 6.563068 5.716988 4.389230 10 N 7.416268 6.272741 7.706320 6.891392 6.574468 11 N 6.393594 5.939199 7.005900 5.157763 7.743649 12 N 4.982056 4.151063 5.895695 4.170609 5.383070 13 C 2.635751 1.446750 3.849011 3.095732 3.768306 14 C 5.623972 4.113401 6.326405 5.722294 2.962536 15 C 3.902889 2.395336 4.802252 4.504730 2.458315 16 C 5.164298 3.797460 6.248136 5.585695 1.423886 17 C 5.794300 4.411963 6.822734 5.843748 2.370176 18 C 6.958555 6.274438 7.398705 5.920223 7.686515 19 C 5.663272 4.592623 6.330885 5.047169 5.303157 20 C 6.640180 5.670248 7.086996 5.893741 6.527198 21 C 7.010282 5.679911 7.371318 6.738741 5.381653 22 C 5.430911 4.939711 6.273789 4.264212 6.699925 23 H 2.155674 3.318147 3.114532 0.971875 7.535218 24 H 2.168179 2.490421 0.972334 2.821654 7.070598 25 H 6.121401 4.776362 7.017642 6.941673 0.970244 26 H 8.394083 7.950203 8.658123 7.176747 9.721273 27 H 8.586297 7.860558 8.751394 7.627748 9.107061 28 H 2.776344 2.080372 4.189525 3.380454 3.922255 29 H 2.997164 2.078322 4.248346 2.846266 4.235823 30 H 6.495310 4.926963 7.071500 6.720246 2.952209 31 H 4.003812 2.555387 4.708264 4.953343 2.564038 32 H 5.157340 4.033464 6.436784 5.533128 2.087348 33 H 6.869794 5.483206 7.902757 6.910907 2.483902 34 H 5.561657 4.371814 6.708484 5.339107 3.302860 35 H 7.613410 6.185922 7.889368 7.525614 5.332916 36 H 5.269093 5.050251 6.254087 3.946165 7.092971 6 7 8 9 10 6 O 0.000000 7 O 5.432097 0.000000 8 N 6.548648 9.401526 0.000000 9 N 2.358629 7.096943 4.629020 0.000000 10 N 4.354318 8.719633 3.064962 2.264934 0.000000 11 N 5.542686 7.539980 2.325918 4.045282 3.716011 12 N 3.456631 6.015800 4.173120 2.462852 3.592394 13 C 2.437682 3.277438 7.345756 4.051599 6.010867 14 C 1.424298 6.568042 6.054809 1.454037 3.645517 15 C 1.433853 4.544703 7.545586 3.476833 5.618963 16 C 2.375416 5.591457 7.938294 3.665922 5.930564 17 C 2.376360 6.468943 6.736437 2.513320 4.711451 18 C 5.363498 8.217497 1.355437 3.528236 2.555635 19 C 3.135936 6.827680 3.651439 1.386642 2.301159 20 C 4.231045 7.909529 2.421322 2.208538 1.385158 21 C 3.349411 8.236264 4.276872 1.385748 1.308048 22 C 4.699942 6.470456 3.541499 3.567024 4.026633 23 H 5.721867 2.620906 7.593527 6.561067 7.715822 24 H 4.638230 3.409347 7.709446 6.006104 6.969377 25 H 3.486094 6.312572 9.672679 5.165489 7.355917 26 H 7.315244 9.668125 1.009269 5.510224 4.059359 27 H 6.695842 9.940440 1.008939 4.725502 2.781919 28 H 3.379752 2.883941 8.263092 5.005941 7.028653 29 H 2.665675 3.778813 6.469446 3.593820 5.428926 30 H 2.058024 7.421430 6.600141 2.043770 3.851552 31 H 2.049416 4.495986 8.451242 4.342232 6.402983 32 H 3.303550 5.335791 8.443970 4.477837 6.721567 33 H 3.283869 7.485558 7.185169 3.053047 5.048552 34 H 2.881542 6.238718 6.202218 2.607718 4.648174 35 H 3.606177 8.809510 5.189377 2.147685 2.124980 36 H 5.301622 6.140174 4.381348 4.488328 5.113581 11 12 13 14 15 11 N 0.000000 12 N 2.415748 0.000000 13 C 5.651778 3.495815 0.000000 14 C 5.209187 3.147381 3.353836 0.000000 15 C 6.175759 3.876811 1.523261 2.352754 0.000000 16 C 6.539282 4.133324 2.562913 2.386693 1.544895 17 C 5.512932 3.221693 3.222063 1.537522 2.387519 18 C 1.345841 2.818663 6.038484 4.893145 6.268988 19 C 2.681994 1.342129 4.069203 2.562843 4.009120 20 C 2.374396 2.442474 5.353368 3.636111 5.284725 21 C 4.431211 3.524391 5.309777 2.521329 4.651888 22 C 1.340394 1.337780 4.479101 4.448660 5.103447 23 H 5.626478 4.808775 3.790394 6.565135 5.272241 24 H 6.532422 5.539104 3.900227 5.897100 4.679039 25 H 8.422853 6.036974 3.864886 3.721557 2.644025 26 H 2.504634 4.714298 7.876598 6.904293 8.231738 27 H 3.231198 4.769323 7.783327 6.173035 7.825140 28 H 6.419916 4.267887 1.096764 4.198337 2.159570 29 H 4.645976 2.506069 1.094196 3.232361 2.171089 30 H 6.059722 4.159373 4.257523 1.096075 3.019184 31 H 7.162243 4.925016 2.140692 3.142761 1.097607 32 H 6.814078 4.415885 2.659674 3.350378 2.209074 33 H 6.131283 3.999038 4.271764 2.199448 3.339936 34 H 4.730043 2.438172 3.124491 2.170267 2.817331 35 H 5.510254 4.512634 5.842161 2.785996 4.943806 36 H 2.056670 2.058722 4.567416 5.174837 5.444108 16 17 18 19 20 16 C 0.000000 17 C 1.525045 0.000000 18 C 6.642723 5.484188 0.000000 19 C 4.288942 3.156453 2.385496 0.000000 20 C 5.620555 4.420025 1.410405 1.398137 0.000000 21 C 4.888413 3.732133 3.512162 2.206368 2.117131 22 C 5.414911 4.521780 2.304649 2.217493 2.661815 23 H 6.243232 6.543403 6.531788 5.808958 6.640864 24 H 6.175657 6.586477 6.784001 5.803189 6.437058 25 H 1.959520 3.220479 8.421623 6.039871 7.287435 26 H 8.664995 7.511332 2.035447 4.418838 3.312888 27 H 8.243035 7.020239 2.046284 3.998426 2.624926 28 H 2.788275 3.738307 6.936593 4.996708 6.320211 29 H 2.870089 3.028908 5.140562 3.300521 4.590257 30 H 2.904550 2.188973 5.561837 3.378005 4.203831 31 H 2.190676 3.302398 7.211635 4.988451 6.193475 32 H 1.099519 2.194826 7.111621 4.858195 6.239691 33 H 2.178476 1.092255 6.010120 3.803549 4.915344 34 H 2.165558 1.091921 4.904208 2.733793 4.055263 35 H 5.123866 4.078250 4.546349 3.234461 3.174433 36 H 5.727913 5.017001 3.266366 3.205977 3.749265 21 22 23 24 25 21 C 0.000000 22 C 4.354369 0.000000 23 H 7.612331 4.740056 0.000000 24 H 6.683643 5.923238 3.527860 0.000000 25 H 6.162186 7.333473 7.587069 7.014029 0.000000 26 H 5.252080 3.836360 7.653998 8.016640 10.449010 27 H 4.081553 4.344315 8.275029 7.999946 9.869427 28 H 6.309699 5.167798 3.844555 4.472907 3.843812 29 H 4.895134 3.424847 3.522816 4.207035 4.536808 30 H 2.566517 5.423814 7.586726 6.596373 3.725193 31 H 5.375193 6.121457 5.705306 4.648052 2.375399 32 H 5.777081 5.584007 6.046046 6.513090 2.358824 33 H 4.040446 5.231174 7.584001 7.657938 3.432785 34 H 3.922518 3.650318 5.958961 6.509280 4.065384 35 H 1.082966 5.417879 8.431265 7.183765 6.091661 36 H 5.390042 1.087789 4.215469 6.054286 7.653796 26 27 28 29 30 26 H 0.000000 27 H 1.740179 0.000000 28 H 8.747637 8.758875 0.000000 29 H 6.959055 6.990409 1.798604 0.000000 30 H 7.515915 6.569314 5.053350 4.276526 0.000000 31 H 9.143484 8.671054 2.516302 3.057676 3.541155 32 H 9.094488 8.854161 2.472070 2.920190 3.955381 33 H 7.999628 7.415566 4.684155 4.085680 2.406839 34 H 6.889518 6.624646 3.604457 2.591614 3.045508 35 H 6.181280 4.851635 6.821924 5.592669 2.381445 36 H 4.485258 5.262044 5.064720 3.489126 6.209098 31 32 33 34 35 31 H 0.000000 32 H 2.780226 0.000000 33 H 4.120328 2.718130 0.000000 34 H 3.866801 2.419858 1.784408 0.000000 35 H 5.508535 6.109198 4.228891 4.514055 0.000000 36 H 6.443192 5.696290 5.749793 4.044365 6.437619 36 36 H 0.000000 Framework group C1[X(C10H14N5O6P)] Deg. of freedom 102 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.352280 -1.553356 0.241133 2 8 0 -2.449027 -0.273079 0.591110 3 8 0 -3.551736 -2.165671 1.714664 4 8 0 -2.277879 -2.513529 -0.512104 5 8 0 -1.160635 4.247291 -0.409876 6 8 0 -0.348684 1.656943 0.983666 7 8 0 -4.611029 -1.363914 -0.504460 8 7 0 4.698523 -2.447838 0.234497 9 7 0 1.916575 1.244319 0.472323 10 7 0 3.756574 0.250340 1.341999 11 7 0 2.836726 -2.342777 -1.155672 12 7 0 1.301066 -0.478071 -1.176968 13 6 0 -1.962088 0.565910 -0.482236 14 6 0 0.828077 2.205506 0.398058 15 6 0 -1.486576 1.873179 0.138456 16 6 0 -1.038599 2.918616 -0.907049 17 6 0 0.452982 2.626625 -1.032304 18 6 0 3.589103 -1.791917 -0.185224 19 6 0 2.063527 0.041908 -0.202501 20 6 0 3.209547 -0.541710 0.345966 21 6 0 2.954993 1.282928 1.389108 22 6 0 1.761603 -1.666382 -1.583756 23 1 0 -2.740816 -3.083204 -1.149049 24 1 0 -2.737177 -2.114264 2.243140 25 1 0 -2.097368 4.419862 -0.225149 26 1 0 4.829990 -3.401219 -0.069489 27 1 0 5.175312 -2.126361 1.063522 28 1 0 -2.783001 0.760970 -1.182911 29 1 0 -1.141340 0.051603 -0.991279 30 1 0 1.151395 3.065875 0.995226 31 1 0 -2.292030 2.271275 0.768935 32 1 0 -1.570902 2.805516 -1.862455 33 1 0 1.008288 3.505717 -1.366750 34 1 0 0.625758 1.799872 -1.724344 35 1 0 3.060302 2.124048 2.063083 36 1 0 1.186056 -2.153465 -2.367835 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3274404 0.1860221 0.1351952 362 basis functions, 696 primitive gaussians, 362 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2093.9332863686 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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) 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) 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) = -1456.02650599 A.U. after 10 cycles Convg = 0.5922D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000305840 RMS 0.000054605 Step number 26 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.41D+00 RLast= 4.50D-02 DXMaxT set to 5.75D-01 Eigenvalues --- 0.00216 0.00250 0.00300 0.00383 0.00476 Eigenvalues --- 0.01169 0.01361 0.01411 0.02130 0.02190 Eigenvalues --- 0.02227 0.02329 0.02352 0.02399 0.02859 Eigenvalues --- 0.03034 0.03150 0.03311 0.04088 0.04260 Eigenvalues --- 0.04694 0.04874 0.05132 0.05270 0.05404 Eigenvalues --- 0.05451 0.05577 0.05758 0.05990 0.06118 Eigenvalues --- 0.06650 0.06693 0.07074 0.07752 0.08062 Eigenvalues --- 0.09312 0.11566 0.12040 0.13852 0.14307 Eigenvalues --- 0.14433 0.14625 0.15740 0.15998 0.16002 Eigenvalues --- 0.16018 0.16027 0.16070 0.16190 0.16574 Eigenvalues --- 0.17044 0.19753 0.21404 0.21508 0.22023 Eigenvalues --- 0.22160 0.22864 0.23900 0.24262 0.24910 Eigenvalues --- 0.25056 0.25142 0.25287 0.26041 0.27391 Eigenvalues --- 0.27894 0.28620 0.31289 0.33919 0.34088 Eigenvalues --- 0.34214 0.34282 0.34376 0.34528 0.34629 Eigenvalues --- 0.38673 0.39226 0.39850 0.41546 0.42440 Eigenvalues --- 0.43427 0.44054 0.45223 0.48874 0.50358 Eigenvalues --- 0.50429 0.50995 0.51357 0.51762 0.53111 Eigenvalues --- 0.53805 0.55166 0.56283 0.61093 0.62790 Eigenvalues --- 0.63197 0.65292 0.76813 0.77897 0.93205 Eigenvalues --- 0.98573 1.011531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.401 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 2.68530 -3.20413 1.56565 -0.04682 Cosine: 0.810 > 0.500 Length: 1.784 GDIIS step was calculated using 4 of the last 26 vectors. Iteration 1 RMS(Cart)= 0.00506447 RMS(Int)= 0.00001154 Iteration 2 RMS(Cart)= 0.00002098 RMS(Int)= 0.00000594 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000594 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03386 -0.00011 0.00004 -0.00006 -0.00002 3.03383 R2 3.03888 -0.00006 0.00016 -0.00005 0.00011 3.03899 R3 3.07256 -0.00027 -0.00045 -0.00018 -0.00063 3.07193 R4 2.78774 -0.00019 -0.00034 -0.00002 -0.00036 2.78738 R5 2.73396 -0.00007 -0.00015 -0.00005 -0.00020 2.73376 R6 1.83745 -0.00031 -0.00071 -0.00003 -0.00074 1.83670 R7 1.83658 -0.00025 -0.00074 -0.00001 -0.00075 1.83583 R8 2.69075 0.00010 -0.00007 0.00013 0.00006 2.69081 R9 1.83350 -0.00003 -0.00002 -0.00002 -0.00004 1.83346 R10 2.69153 0.00011 -0.00035 0.00019 -0.00016 2.69137 R11 2.70959 0.00008 0.00032 0.00002 0.00034 2.70993 R12 2.56141 0.00004 -0.00038 0.00059 0.00021 2.56161 R13 1.90724 -0.00000 -0.00033 0.00021 -0.00011 1.90713 R14 1.90662 -0.00001 -0.00033 0.00022 -0.00011 1.90651 R15 2.74773 0.00002 0.00074 -0.00029 0.00045 2.74818 R16 2.62037 -0.00006 -0.00062 0.00001 -0.00061 2.61977 R17 2.61868 -0.00007 -0.00045 -0.00001 -0.00045 2.61823 R18 2.61757 -0.00018 -0.00062 -0.00004 -0.00066 2.61691 R19 2.47185 -0.00000 0.00029 -0.00003 0.00025 2.47210 R20 2.54327 -0.00004 -0.00004 -0.00004 -0.00008 2.54319 R21 2.53298 0.00005 0.00011 0.00007 0.00018 2.53316 R22 2.53626 0.00004 0.00018 -0.00003 0.00015 2.53640 R23 2.52804 -0.00009 -0.00018 -0.00007 -0.00025 2.52779 R24 2.87855 0.00010 0.00031 0.00001 0.00032 2.87887 R25 2.07258 0.00000 -0.00000 -0.00002 -0.00002 2.07257 R26 2.06773 -0.00002 -0.00007 0.00004 -0.00003 2.06770 R27 2.90549 0.00001 0.00010 -0.00003 0.00007 2.90556 R28 2.07128 -0.00001 -0.00003 -0.00001 -0.00004 2.07125 R29 2.91943 -0.00003 -0.00015 -0.00010 -0.00025 2.91918 R30 2.07418 -0.00001 -0.00010 0.00002 -0.00007 2.07410 R31 2.88192 -0.00001 0.00006 -0.00013 -0.00007 2.88184 R32 2.07779 -0.00002 0.00003 -0.00004 -0.00001 2.07777 R33 2.06406 -0.00002 -0.00006 -0.00001 -0.00007 2.06399 R34 2.06343 0.00004 0.00009 0.00003 0.00012 2.06355 R35 2.66528 0.00006 0.00018 0.00000 0.00018 2.66546 R36 2.64210 0.00005 0.00026 0.00003 0.00029 2.64239 R37 2.04651 0.00002 -0.00019 0.00005 -0.00014 2.04637 R38 2.05562 0.00003 -0.00021 0.00009 -0.00012 2.05550 A1 1.74536 -0.00002 -0.00000 0.00001 0.00000 1.74536 A2 1.77230 -0.00001 0.00003 0.00014 0.00017 1.77247 A3 2.08040 0.00005 0.00020 -0.00018 0.00002 2.08042 A4 1.85626 -0.00003 -0.00028 -0.00004 -0.00031 1.85594 A5 1.98907 -0.00003 -0.00014 -0.00002 -0.00016 1.98891 A6 1.98835 0.00002 0.00015 0.00010 0.00025 1.98860 A7 2.08299 -0.00010 -0.00102 0.00009 -0.00093 2.08205 A8 1.95411 -0.00008 -0.00038 -0.00003 -0.00042 1.95369 A9 1.91241 0.00001 0.00058 -0.00020 0.00038 1.91279 A10 1.89146 0.00001 0.00018 -0.00013 0.00005 1.89151 A11 1.93395 0.00001 -0.00001 -0.00011 -0.00010 1.93384 A12 2.06062 -0.00001 -0.00076 -0.00035 -0.00107 2.05955 A13 2.07949 -0.00000 -0.00072 -0.00031 -0.00099 2.07851 A14 2.07935 -0.00001 -0.00076 -0.00060 -0.00132 2.07802 A15 2.24939 0.00003 0.00072 -0.00006 0.00064 2.25003 A16 2.18504 -0.00000 0.00013 0.00021 0.00031 2.18536 A17 1.84077 -0.00001 0.00033 -0.00003 0.00029 1.84106 A18 1.80830 0.00003 0.00015 0.00001 0.00016 1.80846 A19 2.06252 -0.00000 -0.00001 0.00009 0.00008 2.06260 A20 1.94910 -0.00001 0.00014 -0.00006 0.00008 1.94918 A21 1.87595 -0.00003 0.00004 -0.00008 -0.00004 1.87592 A22 1.90200 -0.00001 -0.00002 -0.00017 -0.00019 1.90181 A23 1.90184 -0.00001 -0.00007 0.00020 0.00013 1.90197 A24 1.91914 0.00002 -0.00013 0.00005 -0.00008 1.91906 A25 1.93777 0.00003 -0.00007 0.00012 0.00005 1.93783 A26 1.92604 -0.00000 0.00024 -0.00012 0.00012 1.92616 A27 1.92080 0.00003 0.00067 -0.00040 0.00026 1.92106 A28 1.86129 -0.00001 0.00014 -0.00011 0.00004 1.86134 A29 1.89867 -0.00001 -0.00027 0.00013 -0.00014 1.89852 A30 1.99457 0.00006 0.00015 0.00016 0.00031 1.99488 A31 1.84444 -0.00003 -0.00061 0.00032 -0.00028 1.84416 A32 1.94316 -0.00002 -0.00009 -0.00011 -0.00021 1.94295 A33 1.93746 0.00004 0.00048 0.00002 0.00049 1.93795 A34 1.84508 -0.00006 -0.00048 0.00000 -0.00047 1.84460 A35 1.87387 -0.00001 -0.00051 0.00008 -0.00043 1.87345 A36 1.97742 0.00005 0.00016 -0.00001 0.00015 1.97758 A37 1.89257 -0.00004 -0.00008 -0.00007 -0.00015 1.89242 A38 1.93487 0.00001 0.00040 -0.00002 0.00038 1.93525 A39 1.95013 0.00001 0.00008 -0.00015 -0.00007 1.95006 A40 1.86624 -0.00010 -0.00022 -0.00032 -0.00054 1.86570 A41 1.93681 0.00002 -0.00009 0.00004 -0.00005 1.93675 A42 1.78199 0.00008 -0.00011 0.00000 -0.00010 1.78189 A43 1.95849 -0.00003 0.00012 0.00016 0.00028 1.95877 A44 1.96323 0.00002 0.00021 0.00024 0.00045 1.96368 A45 1.78712 -0.00001 -0.00019 -0.00018 -0.00036 1.78675 A46 1.96196 0.00000 0.00021 0.00005 0.00025 1.96221 A47 1.92157 -0.00000 0.00001 -0.00004 -0.00003 1.92155 A48 1.94797 0.00002 0.00037 0.00012 0.00049 1.94846 A49 1.93027 0.00000 -0.00008 -0.00003 -0.00011 1.93016 A50 1.91228 -0.00001 -0.00031 0.00007 -0.00024 1.91204 A51 2.07463 0.00001 0.00004 0.00003 0.00007 2.07470 A52 2.13246 -0.00003 -0.00017 0.00003 -0.00014 2.13232 A53 2.07595 0.00002 0.00012 -0.00006 0.00006 2.07601 A54 2.25118 -0.00002 0.00016 -0.00012 0.00004 2.25122 A55 1.83167 -0.00001 -0.00005 0.00000 -0.00004 1.83162 A56 2.20032 0.00003 -0.00010 0.00011 0.00001 2.20033 A57 2.30690 0.00007 0.00022 0.00007 0.00028 2.30718 A58 1.94669 -0.00001 -0.00009 -0.00002 -0.00011 1.94658 A59 2.02958 -0.00006 -0.00013 -0.00005 -0.00018 2.02939 A60 1.99697 -0.00000 -0.00027 0.00002 -0.00024 1.99673 A61 2.10161 -0.00001 0.00038 -0.00011 0.00028 2.10189 A62 2.18456 0.00002 -0.00010 0.00008 -0.00002 2.18453 A63 2.24882 0.00003 -0.00002 -0.00003 -0.00005 2.24877 A64 2.01378 -0.00002 -0.00001 0.00003 0.00002 2.01380 A65 2.02059 -0.00001 0.00003 -0.00000 0.00003 2.02061 D1 3.08939 0.00001 0.00022 0.00077 0.00099 3.09039 D2 1.18454 0.00005 0.00050 0.00077 0.00128 1.18582 D3 -1.01522 -0.00001 0.00016 0.00064 0.00080 -1.01442 D4 -0.70278 -0.00001 0.00054 -0.00095 -0.00041 -0.70319 D5 1.13473 -0.00003 0.00049 -0.00080 -0.00031 1.13442 D6 -2.94294 -0.00005 0.00037 -0.00071 -0.00034 -2.94328 D7 -2.64411 -0.00004 0.00019 -0.00108 -0.00089 -2.64500 D8 1.82108 -0.00001 0.00026 -0.00113 -0.00087 1.82021 D9 -0.38487 0.00003 0.00055 -0.00114 -0.00059 -0.38546 D10 2.87302 0.00004 0.00196 0.00384 0.00579 2.87882 D11 0.79385 0.00004 0.00210 0.00391 0.00601 0.79986 D12 -1.30878 0.00006 0.00186 0.00405 0.00591 -1.30288 D13 -1.09326 0.00001 0.00085 -0.00091 -0.00007 -1.09332 D14 -3.02934 -0.00003 0.00105 -0.00067 0.00038 -3.02897 D15 1.10693 -0.00001 0.00100 -0.00079 0.00021 1.10714 D16 -2.32630 -0.00006 0.00134 -0.00085 0.00049 -2.32581 D17 -0.15384 0.00002 0.00204 -0.00097 0.00106 -0.15278 D18 1.94377 -0.00003 0.00186 -0.00110 0.00076 1.94454 D19 1.91390 0.00005 -0.00228 0.00060 -0.00167 1.91222 D20 -0.23709 0.00000 -0.00245 0.00060 -0.00185 -0.23894 D21 -2.30349 0.00002 -0.00242 0.00058 -0.00184 -2.30533 D22 -0.19487 -0.00002 -0.00258 -0.00153 -0.00411 -0.19898 D23 2.96512 -0.00002 -0.00200 -0.00173 -0.00374 2.96138 D24 -2.95768 0.00005 0.00349 0.00219 0.00568 -2.95199 D25 0.20232 0.00005 0.00406 0.00199 0.00605 0.20837 D26 1.20501 0.00009 0.00624 -0.00051 0.00574 1.21075 D27 -0.88843 0.00005 0.00547 -0.00018 0.00528 -0.88315 D28 -3.03105 0.00007 0.00592 -0.00037 0.00555 -3.02550 D29 -1.78104 -0.00004 -0.00525 -0.00160 -0.00685 -1.78789 D30 2.40871 -0.00008 -0.00603 -0.00128 -0.00731 2.40140 D31 0.26608 -0.00006 -0.00557 -0.00147 -0.00704 0.25904 D32 0.11476 -0.00008 -0.00905 -0.00141 -0.01047 0.10429 D33 -3.03301 -0.00007 -0.00760 -0.00147 -0.00908 -3.04209 D34 3.12461 0.00003 0.00065 -0.00046 0.00019 3.12480 D35 -0.02316 0.00004 0.00210 -0.00052 0.00158 -0.02158 D36 3.04295 0.00004 0.00688 0.00129 0.00816 3.05110 D37 -0.10853 0.00011 0.00894 0.00107 0.01001 -0.09852 D38 0.02681 -0.00007 -0.00243 0.00041 -0.00202 0.02479 D39 -3.12467 -0.00000 -0.00037 0.00020 -0.00017 -3.12484 D40 -3.13242 -0.00001 0.00060 0.00027 0.00087 -3.13155 D41 0.00136 -0.00004 -0.00011 -0.00026 -0.00037 0.00099 D42 -0.01748 0.00007 0.00158 -0.00010 0.00148 -0.01599 D43 3.13454 -0.00001 -0.00059 0.00013 -0.00047 3.13407 D44 -3.11267 -0.00000 0.00072 -0.00005 0.00067 -3.11200 D45 0.01112 0.00000 0.00017 0.00014 0.00031 0.01143 D46 -0.00105 -0.00000 -0.00070 0.00027 -0.00042 -0.00148 D47 -3.14067 0.00001 0.00070 -0.00011 0.00059 -3.14008 D48 3.14134 0.00003 0.00181 0.00026 0.00207 -3.13977 D49 0.00713 0.00001 0.00008 0.00033 0.00041 0.00754 D50 -0.00794 -0.00000 0.00056 -0.00049 0.00007 -0.00788 D51 3.13167 -0.00001 -0.00085 -0.00011 -0.00095 3.13071 D52 1.14794 0.00000 0.00009 -0.00058 -0.00049 1.14745 D53 -3.06235 -0.00001 -0.00008 -0.00057 -0.00065 -3.06300 D54 -0.90652 0.00001 0.00048 -0.00065 -0.00016 -0.90668 D55 -3.06708 -0.00001 0.00002 -0.00081 -0.00079 -3.06787 D56 -0.99418 -0.00002 -0.00015 -0.00080 -0.00095 -0.99513 D57 1.16164 -0.00001 0.00041 -0.00088 -0.00046 1.16118 D58 -0.93056 0.00002 0.00019 -0.00085 -0.00065 -0.93121 D59 1.14234 0.00001 0.00002 -0.00083 -0.00081 1.14153 D60 -2.98501 0.00002 0.00059 -0.00091 -0.00033 -2.98534 D61 0.48102 -0.00003 -0.00079 0.00094 0.00014 0.48117 D62 2.57372 -0.00002 -0.00037 0.00099 0.00062 2.57435 D63 -1.57221 -0.00003 -0.00061 0.00108 0.00047 -1.57174 D64 2.60746 0.00003 0.00025 0.00045 0.00071 2.60816 D65 -1.58303 0.00004 0.00068 0.00051 0.00119 -1.58184 D66 0.55422 0.00003 0.00044 0.00060 0.00104 0.55526 D67 -1.58770 0.00001 -0.00050 0.00091 0.00040 -1.58730 D68 0.50500 0.00002 -0.00008 0.00096 0.00088 0.50588 D69 2.64225 0.00001 -0.00032 0.00105 0.00073 2.64298 D70 -1.46168 0.00007 0.00213 0.00049 0.00261 -1.45906 D71 0.52723 -0.00000 0.00184 0.00007 0.00191 0.52915 D72 2.63326 0.00005 0.00209 0.00043 0.00252 2.63578 D73 2.69606 0.00002 0.00176 0.00047 0.00223 2.69829 D74 -1.59822 -0.00005 0.00148 0.00005 0.00153 -1.59669 D75 0.50780 0.00001 0.00173 0.00041 0.00214 0.50994 D76 0.56362 0.00004 0.00146 0.00058 0.00203 0.56566 D77 2.55253 -0.00003 0.00117 0.00015 0.00133 2.55386 D78 -1.62463 0.00002 0.00142 0.00052 0.00194 -1.62269 D79 1.45190 -0.00000 -0.00071 -0.00089 -0.00160 1.45029 D80 -0.65053 -0.00001 -0.00102 -0.00089 -0.00192 -0.65245 D81 -2.78426 -0.00001 -0.00084 -0.00104 -0.00188 -2.78613 D82 -0.59816 -0.00001 -0.00066 -0.00060 -0.00126 -0.59942 D83 -2.70058 -0.00001 -0.00097 -0.00060 -0.00158 -2.70216 D84 1.44887 -0.00001 -0.00079 -0.00075 -0.00154 1.44733 D85 -2.70089 -0.00003 -0.00085 -0.00090 -0.00176 -2.70264 D86 1.47987 -0.00003 -0.00116 -0.00091 -0.00207 1.47780 D87 -0.65385 -0.00003 -0.00097 -0.00106 -0.00203 -0.65589 D88 -0.03791 -0.00002 -0.00096 -0.00060 -0.00156 -0.03947 D89 3.11179 0.00001 -0.00022 -0.00006 -0.00028 3.11152 D90 3.12210 -0.00002 -0.00039 -0.00081 -0.00119 3.12091 D91 -0.01139 0.00000 0.00035 -0.00026 0.00009 -0.01129 D92 0.01430 -0.00000 -0.00131 0.00050 -0.00081 0.01350 D93 -3.13375 -0.00002 -0.00190 0.00007 -0.00183 -3.13558 D94 -3.13323 0.00001 0.00009 0.00044 0.00053 -3.13270 D95 0.00191 -0.00001 -0.00050 0.00001 -0.00049 0.00141 Item Value Threshold Converged? Maximum Force 0.000306 0.002500 YES RMS Force 0.000055 0.001667 YES Maximum Displacement 0.024941 0.010000 NO RMS Displacement 0.005062 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.605434 0.000000 3 O 1.608167 2.461796 0.000000 4 O 1.625594 2.503102 2.588343 0.000000 5 O 6.237141 4.806191 7.167805 6.852643 0.000000 6 O 4.457807 2.879687 5.040760 4.827158 3.049367 7 O 1.475020 2.657742 2.586152 2.600780 6.593672 8 N 8.106015 7.490859 8.400005 7.014786 8.918372 9 N 5.964832 4.622272 6.560400 5.705389 4.387741 10 N 7.418673 6.279988 7.714293 6.885195 6.571671 11 N 6.393603 5.945908 7.011433 5.152425 7.743168 12 N 4.975097 4.150522 5.892051 4.158804 5.383432 13 C 2.634931 1.446642 3.848672 3.095598 3.768914 14 C 5.621043 4.112733 6.325275 5.714111 2.960609 15 C 3.903348 2.395357 4.802736 4.502987 2.458170 16 C 5.164598 3.797435 6.248454 5.584332 1.423916 17 C 5.791183 4.410856 6.821145 5.837270 2.369696 18 C 6.961204 6.283196 7.407659 5.915875 7.685179 19 C 5.660171 4.595182 6.331569 5.037590 5.302159 20 C 6.641839 5.677592 7.094099 5.887739 6.525497 21 C 7.009984 5.683717 7.375031 6.730448 5.378673 22 C 5.426453 4.942389 6.273542 4.255220 6.700148 23 H 2.155357 3.318040 3.113608 0.971477 7.536025 24 H 2.167669 2.490179 0.971940 2.820527 7.069772 25 H 6.125892 4.777517 7.020384 6.943970 0.970223 26 H 8.398198 7.960120 8.669658 7.174136 9.719404 27 H 8.590610 7.870386 8.763054 7.623719 9.104801 28 H 2.777253 2.080132 4.189326 3.384891 3.923852 29 H 2.993546 2.078306 4.247143 2.842853 4.235763 30 H 6.493732 4.926971 7.071594 6.712659 2.949432 31 H 4.006254 2.555362 4.709570 4.953355 2.564790 32 H 5.158755 4.034170 6.437750 5.535266 2.087331 33 H 6.866943 5.482367 7.901497 6.904089 2.484343 34 H 5.555655 4.369141 6.704624 5.330532 3.302783 35 H 7.612861 6.188586 7.892264 7.516960 5.329429 36 H 5.261413 5.050309 6.250011 3.935744 7.093986 6 7 8 9 10 6 O 0.000000 7 O 5.433056 0.000000 8 N 6.555687 9.403105 0.000000 9 N 2.358974 7.092210 4.628968 0.000000 10 N 4.359724 8.720852 3.065066 2.264668 0.000000 11 N 5.547486 7.535417 2.326024 4.044962 3.715807 12 N 3.458210 6.006622 4.173256 2.462654 3.592207 13 C 2.438381 3.275951 7.353117 4.051283 6.015595 14 C 1.424214 6.566417 6.055550 1.454276 3.645967 15 C 1.434032 4.546871 7.551380 3.477048 5.623008 16 C 2.375021 5.593295 7.938993 3.666195 5.930452 17 C 2.376362 6.466348 6.733442 2.513803 4.708861 18 C 5.369492 8.216423 1.355547 3.528054 2.555563 19 C 3.139133 6.823138 3.651604 1.386322 2.300912 20 C 4.236686 7.908921 2.421409 2.208370 1.384807 21 C 3.352787 8.236094 4.277139 1.385508 1.308181 22 C 4.702934 6.461946 3.541722 3.566706 4.026453 23 H 5.716698 2.621148 7.585926 6.547884 7.706159 24 H 4.637635 3.408610 7.727021 6.004047 6.979559 25 H 3.483931 6.321755 9.672859 5.164042 7.354378 26 H 7.321067 9.667695 1.009209 5.509331 4.058830 27 H 6.702014 9.941559 1.008882 4.725017 2.781976 28 H 3.380307 2.883650 8.269739 5.005985 7.032728 29 H 2.666775 3.772898 6.475799 3.593509 5.432822 30 H 2.057836 7.421967 6.599672 2.043749 3.850881 31 H 2.049227 4.501772 8.458426 4.342485 6.408153 32 H 3.303907 5.337670 8.445526 4.479139 6.722037 33 H 3.284075 7.483506 7.177680 3.053151 5.042606 34 H 2.881343 6.231799 6.198692 2.608528 4.645601 35 H 3.608227 8.810087 5.189527 2.147572 2.125023 36 H 5.303396 6.127566 4.381503 4.487970 5.113330 11 12 13 14 15 11 N 0.000000 12 N 2.415685 0.000000 13 C 5.656753 3.496368 0.000000 14 C 5.209590 3.147585 3.353442 0.000000 15 C 6.179733 3.877930 1.523431 2.352749 0.000000 16 C 6.540482 4.134773 2.563073 2.386342 1.544762 17 C 5.511163 3.221931 3.221094 1.537558 2.387291 18 C 1.345797 2.818699 6.044514 4.893757 6.273827 19 C 2.681986 1.342207 4.071543 2.563166 4.011432 20 C 2.374482 2.442690 5.358552 3.636741 5.289082 21 C 4.431128 3.524249 5.312331 2.521535 4.654262 22 C 1.340490 1.337646 4.481755 4.448876 5.105843 23 H 5.615114 4.793755 3.790189 6.556374 5.271107 24 H 6.542086 5.537902 3.900033 5.895666 4.678381 25 H 8.423932 6.037946 3.866253 3.719671 2.643949 26 H 2.504109 4.713646 7.883017 6.904337 8.236627 27 H 3.230519 4.768758 7.789613 6.173473 7.830179 28 H 6.424689 4.268972 1.096755 4.198195 2.159655 29 H 4.650636 2.506711 1.094179 3.231782 2.171263 30 H 6.059317 4.159282 4.257478 1.096056 3.019417 31 H 7.166769 4.925896 2.140698 3.143090 1.097567 32 H 6.816724 4.419140 2.660668 3.350607 2.209148 33 H 6.126399 3.998117 4.270910 2.199627 3.340189 34 H 4.727630 2.438221 3.122098 2.170327 2.816236 35 H 5.510079 4.512451 5.843849 2.786082 4.945381 36 H 2.056719 2.058570 4.568503 5.174910 5.445481 16 17 18 19 20 16 C 0.000000 17 C 1.525006 0.000000 18 C 6.643573 5.481787 0.000000 19 C 4.289713 3.155516 2.385574 0.000000 20 C 5.621191 4.417846 1.410501 1.398292 0.000000 21 C 4.887983 3.730388 3.512263 2.206164 2.117084 22 C 5.416314 4.521011 2.304751 2.217505 2.662034 23 H 6.242505 6.536365 6.522029 5.796402 6.630763 24 H 6.174998 6.584894 6.796851 5.805906 6.447034 25 H 1.959564 3.220092 8.421967 6.039676 7.287118 26 H 8.665442 7.508236 2.034859 4.418225 3.312304 27 H 8.243360 7.017328 2.045758 3.998008 2.624503 28 H 2.788853 3.737760 6.942065 4.998983 6.324820 29 H 2.869973 3.027360 5.145954 3.302717 4.594859 30 H 2.903830 2.188840 5.561408 3.377657 4.203356 31 H 2.190805 3.302670 7.217403 4.990926 6.198632 32 H 1.099511 2.195103 7.113536 4.860211 6.241259 33 H 2.178761 1.092219 6.003980 3.800706 4.909804 34 H 2.165494 1.091983 4.901255 2.732691 4.052801 35 H 5.123084 4.076983 4.546342 3.234217 3.174264 36 H 5.729623 5.016961 3.266387 3.205941 3.749417 21 22 23 24 25 21 C 0.000000 22 C 4.354234 0.000000 23 H 7.601761 4.725811 0.000000 24 H 6.688365 5.926561 3.526173 0.000000 25 H 6.159895 7.334819 7.591552 7.013811 0.000000 26 H 5.251621 3.835887 7.645135 8.032703 10.449099 27 H 4.081657 4.343742 8.265629 8.015457 9.868920 28 H 6.311899 5.170662 3.849707 4.472648 3.846350 29 H 4.897160 3.427568 3.518046 4.207376 4.537590 30 H 2.565796 5.423532 7.578774 6.595575 3.722343 31 H 5.378327 6.123890 5.706687 4.647029 2.375909 32 H 5.777229 5.587180 6.049014 6.513478 2.358905 33 H 4.036602 5.228374 7.576540 7.656527 3.433177 34 H 3.921119 3.648999 5.949072 6.506416 4.065393 35 H 1.082890 5.417670 8.420900 7.186862 6.088472 36 H 5.389822 1.087726 4.199017 6.054080 7.655785 26 27 28 29 30 26 H 0.000000 27 H 1.739400 0.000000 28 H 8.753615 8.764535 0.000000 29 H 6.964574 6.995677 1.798658 0.000000 30 H 7.514887 6.568693 5.053427 4.276124 0.000000 31 H 9.149623 8.677488 2.516056 3.057714 3.542045 32 H 9.096063 8.855295 2.473354 2.921357 3.954813 33 H 7.992411 7.408600 4.683717 4.083786 2.407069 34 H 6.885911 6.621378 3.602594 2.588547 3.045569 35 H 6.180719 4.851710 6.823366 5.593917 2.380805 36 H 4.484771 5.261342 5.066459 3.490372 6.208868 31 32 33 34 35 31 H 0.000000 32 H 2.779822 0.000000 33 H 4.121495 2.717976 0.000000 34 H 3.865988 2.420695 1.784281 0.000000 35 H 5.510890 6.108791 4.226244 4.513290 0.000000 36 H 6.444310 5.700147 5.748351 4.043929 6.437324 36 36 H 0.000000 Framework group C1[X(C10H14N5O6P)] Deg. of freedom 102 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.351338 -1.554375 0.240276 2 8 0 -2.454169 -0.270136 0.591325 3 8 0 -3.557066 -2.162829 1.714609 4 8 0 -2.269983 -2.513571 -0.503479 5 8 0 -1.157579 4.247574 -0.412976 6 8 0 -0.352866 1.659320 0.984171 7 8 0 -4.606473 -1.371297 -0.512588 8 7 0 4.705989 -2.441421 0.229890 9 7 0 1.912453 1.241379 0.475828 10 7 0 3.759054 0.254512 1.338892 11 7 0 2.838468 -2.343345 -1.153272 12 7 0 1.297491 -0.483076 -1.171213 13 6 0 -1.965616 0.566957 -0.482623 14 6 0 0.825309 2.204190 0.398163 15 6 0 -1.489567 1.874800 0.136866 16 6 0 -1.038916 2.918239 -0.909288 17 6 0 0.452060 2.622902 -1.033428 18 6 0 3.592815 -1.789339 -0.186211 19 6 0 2.061768 0.040053 -0.199752 20 6 0 3.211682 -0.539585 0.345169 21 6 0 2.954359 1.284748 1.388068 22 6 0 1.759945 -1.670342 -1.578440 23 1 0 -2.727142 -3.087202 -1.140441 24 1 0 -2.745675 -2.107359 2.246808 25 1 0 -2.093849 4.422714 -0.228433 26 1 0 4.836582 -3.395733 -0.071336 27 1 0 5.181375 -2.120026 1.059683 28 1 0 -2.785917 0.761808 -1.184058 29 1 0 -1.144899 0.051370 -0.990385 30 1 0 1.149652 3.065391 0.993538 31 1 0 -2.295409 2.274308 0.765886 32 1 0 -1.571262 2.806003 -1.864764 33 1 0 1.009678 3.499716 -1.369881 34 1 0 0.623220 1.794051 -1.723456 35 1 0 3.058943 2.126208 2.061609 36 1 0 1.182648 -2.160180 -2.359423 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3276140 0.1859822 0.1351637 362 basis functions, 696 primitive gaussians, 362 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2094.0071625771 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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) 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) 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) = -1456.02651253 A.U. after 10 cycles Convg = 0.3476D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000120697 RMS 0.000032156 Step number 27 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.47D+00 RLast= 3.06D-02 DXMaxT set to 5.75D-01 Eigenvalues --- 0.00221 0.00250 0.00313 0.00399 0.00498 Eigenvalues --- 0.00608 0.01265 0.01403 0.02132 0.02189 Eigenvalues --- 0.02237 0.02332 0.02349 0.02407 0.02856 Eigenvalues --- 0.03039 0.03164 0.03313 0.04079 0.04265 Eigenvalues --- 0.04670 0.04864 0.05095 0.05271 0.05392 Eigenvalues --- 0.05480 0.05589 0.05762 0.05985 0.06113 Eigenvalues --- 0.06439 0.06652 0.07057 0.07746 0.08070 Eigenvalues --- 0.09301 0.11566 0.11943 0.13859 0.14229 Eigenvalues --- 0.14434 0.14637 0.15794 0.15995 0.16002 Eigenvalues --- 0.16012 0.16030 0.16102 0.16155 0.16646 Eigenvalues --- 0.17028 0.19450 0.21199 0.21522 0.22018 Eigenvalues --- 0.22162 0.23198 0.23903 0.24350 0.24921 Eigenvalues --- 0.25016 0.25104 0.25345 0.26019 0.27319 Eigenvalues --- 0.27825 0.28666 0.31296 0.33917 0.34099 Eigenvalues --- 0.34214 0.34276 0.34370 0.34527 0.34624 Eigenvalues --- 0.38315 0.39188 0.39788 0.41159 0.42758 Eigenvalues --- 0.43444 0.44063 0.45733 0.48366 0.50244 Eigenvalues --- 0.50773 0.51007 0.51490 0.52277 0.53147 Eigenvalues --- 0.53673 0.56226 0.57139 0.61093 0.62324 Eigenvalues --- 0.63393 0.65882 0.77174 0.87275 0.93168 Eigenvalues --- 0.98761 1.036241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.252 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.55950 -0.55696 -0.00280 0.00026 Cosine: 0.944 > 0.500 Length: 1.059 GDIIS step was calculated using 4 of the last 27 vectors. Iteration 1 RMS(Cart)= 0.00546131 RMS(Int)= 0.00001850 Iteration 2 RMS(Cart)= 0.00002692 RMS(Int)= 0.00000421 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000421 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03383 -0.00004 -0.00001 0.00003 0.00002 3.03385 R2 3.03899 -0.00005 0.00007 0.00004 0.00010 3.03910 R3 3.07193 -0.00010 -0.00035 -0.00002 -0.00037 3.07155 R4 2.78738 0.00004 -0.00020 0.00006 -0.00014 2.78724 R5 2.73376 0.00002 -0.00011 0.00003 -0.00008 2.73368 R6 1.83670 0.00008 -0.00042 0.00017 -0.00025 1.83645 R7 1.83583 0.00012 -0.00042 0.00020 -0.00023 1.83560 R8 2.69081 0.00012 0.00003 0.00016 0.00019 2.69100 R9 1.83346 -0.00000 -0.00002 0.00002 -0.00001 1.83345 R10 2.69137 0.00012 -0.00009 0.00023 0.00014 2.69151 R11 2.70993 -0.00001 0.00019 -0.00008 0.00011 2.71003 R12 2.56161 0.00012 0.00012 0.00040 0.00051 2.56213 R13 1.90713 0.00010 -0.00006 0.00019 0.00012 1.90725 R14 1.90651 0.00010 -0.00006 0.00018 0.00012 1.90663 R15 2.74818 -0.00011 0.00026 -0.00028 -0.00003 2.74816 R16 2.61977 0.00008 -0.00034 0.00013 -0.00021 2.61956 R17 2.61823 0.00004 -0.00025 0.00008 -0.00017 2.61806 R18 2.61691 0.00002 -0.00037 0.00013 -0.00025 2.61666 R19 2.47210 -0.00005 0.00014 -0.00007 0.00007 2.47218 R20 2.54319 -0.00007 -0.00005 -0.00011 -0.00016 2.54303 R21 2.53316 0.00001 0.00010 -0.00000 0.00010 2.53326 R22 2.53640 -0.00002 0.00008 -0.00006 0.00002 2.53642 R23 2.52779 -0.00003 -0.00014 0.00002 -0.00012 2.52766 R24 2.87887 0.00001 0.00018 -0.00008 0.00009 2.87896 R25 2.07257 0.00001 -0.00001 0.00002 0.00001 2.07258 R26 2.06770 -0.00000 -0.00002 0.00002 0.00000 2.06770 R27 2.90556 -0.00002 0.00004 -0.00007 -0.00003 2.90553 R28 2.07125 -0.00000 -0.00002 0.00001 -0.00001 2.07123 R29 2.91918 -0.00001 -0.00014 0.00001 -0.00013 2.91904 R30 2.07410 0.00001 -0.00004 0.00003 -0.00001 2.07409 R31 2.88184 -0.00001 -0.00004 -0.00002 -0.00006 2.88179 R32 2.07777 -0.00002 -0.00001 -0.00003 -0.00004 2.07773 R33 2.06399 -0.00001 -0.00004 0.00000 -0.00004 2.06396 R34 2.06355 0.00001 0.00007 -0.00000 0.00006 2.06361 R35 2.66546 0.00002 0.00010 -0.00007 0.00003 2.66549 R36 2.64239 -0.00001 0.00017 -0.00003 0.00014 2.64252 R37 2.04637 0.00006 -0.00008 0.00008 -0.00001 2.04636 R38 2.05550 0.00007 -0.00007 0.00007 0.00001 2.05551 A1 1.74536 -0.00002 0.00000 0.00002 0.00002 1.74538 A2 1.77247 -0.00003 0.00010 -0.00014 -0.00004 1.77243 A3 2.08042 0.00003 0.00001 -0.00001 0.00000 2.08042 A4 1.85594 0.00001 -0.00018 0.00002 -0.00015 1.85579 A5 1.98891 -0.00000 -0.00009 0.00004 -0.00005 1.98886 A6 1.98860 0.00000 0.00014 0.00005 0.00019 1.98879 A7 2.08205 0.00006 -0.00053 0.00021 -0.00032 2.08174 A8 1.95369 -0.00000 -0.00023 0.00002 -0.00021 1.95348 A9 1.91279 0.00000 0.00021 -0.00001 0.00021 1.91300 A10 1.89151 0.00001 0.00003 0.00002 0.00004 1.89155 A11 1.93384 -0.00002 -0.00006 -0.00003 -0.00009 1.93376 A12 2.05955 -0.00001 -0.00060 -0.00070 -0.00134 2.05821 A13 2.07851 -0.00001 -0.00056 -0.00068 -0.00126 2.07724 A14 2.07802 0.00000 -0.00075 -0.00071 -0.00148 2.07654 A15 2.25003 -0.00001 0.00036 -0.00014 0.00020 2.25024 A16 2.18536 0.00004 0.00017 0.00017 0.00032 2.18568 A17 1.84106 -0.00002 0.00016 -0.00001 0.00015 1.84121 A18 1.80846 0.00001 0.00009 0.00001 0.00010 1.80856 A19 2.06260 -0.00002 0.00005 -0.00001 0.00003 2.06264 A20 1.94918 -0.00004 0.00004 -0.00004 0.00001 1.94919 A21 1.87592 -0.00005 -0.00002 -0.00019 -0.00021 1.87571 A22 1.90181 0.00000 -0.00011 -0.00018 -0.00028 1.90153 A23 1.90197 0.00000 0.00007 0.00012 0.00020 1.90216 A24 1.91906 0.00001 -0.00004 0.00014 0.00010 1.91916 A25 1.93783 0.00003 0.00003 0.00004 0.00007 1.93790 A26 1.92616 -0.00001 0.00007 0.00005 0.00012 1.92628 A27 1.92106 0.00001 0.00015 -0.00004 0.00011 1.92118 A28 1.86134 -0.00000 0.00003 -0.00009 -0.00006 1.86128 A29 1.89852 -0.00001 -0.00008 -0.00001 -0.00009 1.89844 A30 1.99488 0.00001 0.00017 -0.00004 0.00014 1.99502 A31 1.84416 0.00000 -0.00016 0.00018 0.00002 1.84418 A32 1.94295 -0.00001 -0.00012 -0.00002 -0.00013 1.94282 A33 1.93795 -0.00002 0.00028 -0.00018 0.00010 1.93805 A34 1.84460 -0.00001 -0.00027 0.00004 -0.00023 1.84437 A35 1.87345 0.00001 -0.00024 0.00026 0.00002 1.87346 A36 1.97758 0.00004 0.00009 0.00015 0.00023 1.97781 A37 1.89242 -0.00002 -0.00008 -0.00009 -0.00017 1.89224 A38 1.93525 -0.00001 0.00022 -0.00016 0.00005 1.93531 A39 1.95006 -0.00001 -0.00004 -0.00013 -0.00017 1.94990 A40 1.86570 -0.00004 -0.00030 -0.00003 -0.00033 1.86537 A41 1.93675 0.00001 -0.00003 -0.00006 -0.00009 1.93666 A42 1.78189 0.00004 -0.00005 0.00005 -0.00001 1.78189 A43 1.95877 -0.00001 0.00015 0.00007 0.00022 1.95899 A44 1.96368 0.00000 0.00025 0.00011 0.00036 1.96404 A45 1.78675 -0.00001 -0.00020 -0.00011 -0.00031 1.78644 A46 1.96221 0.00000 0.00014 0.00002 0.00016 1.96237 A47 1.92155 -0.00001 -0.00001 -0.00008 -0.00009 1.92145 A48 1.94846 0.00000 0.00027 -0.00004 0.00023 1.94869 A49 1.93016 0.00000 -0.00006 0.00011 0.00005 1.93021 A50 1.91204 0.00000 -0.00013 0.00009 -0.00004 1.91200 A51 2.07470 -0.00001 0.00004 -0.00008 -0.00004 2.07466 A52 2.13232 -0.00001 -0.00008 -0.00000 -0.00008 2.13225 A53 2.07601 0.00002 0.00003 0.00007 0.00010 2.07611 A54 2.25122 -0.00002 0.00002 -0.00005 -0.00003 2.25120 A55 1.83162 -0.00002 -0.00002 -0.00002 -0.00004 1.83158 A56 2.20033 0.00004 0.00001 0.00007 0.00007 2.20040 A57 2.30718 0.00003 0.00016 0.00006 0.00021 2.30740 A58 1.94658 0.00002 -0.00006 0.00001 -0.00005 1.94652 A59 2.02939 -0.00004 -0.00010 -0.00007 -0.00017 2.02923 A60 1.99673 0.00001 -0.00013 0.00001 -0.00012 1.99661 A61 2.10189 -0.00003 0.00016 -0.00009 0.00006 2.10195 A62 2.18453 0.00002 -0.00001 0.00008 0.00007 2.18460 A63 2.24877 0.00003 -0.00003 -0.00002 -0.00005 2.24872 A64 2.01380 -0.00003 0.00001 -0.00005 -0.00003 2.01377 A65 2.02061 -0.00001 0.00001 0.00006 0.00008 2.02069 D1 3.09039 0.00001 0.00057 0.00080 0.00137 3.09175 D2 1.18582 0.00001 0.00073 0.00081 0.00153 1.18735 D3 -1.01442 0.00001 0.00046 0.00086 0.00132 -1.01310 D4 -0.70319 -0.00001 -0.00023 -0.00060 -0.00084 -0.70402 D5 1.13442 -0.00005 -0.00018 -0.00074 -0.00092 1.13351 D6 -2.94328 -0.00004 -0.00019 -0.00063 -0.00082 -2.94410 D7 -2.64500 -0.00002 -0.00050 -0.00120 -0.00170 -2.64670 D8 1.82021 0.00001 -0.00049 -0.00117 -0.00166 1.81855 D9 -0.38546 0.00000 -0.00034 -0.00128 -0.00161 -0.38707 D10 2.87882 0.00002 0.00328 0.00478 0.00806 2.88688 D11 0.79986 0.00003 0.00341 0.00482 0.00822 0.80808 D12 -1.30288 0.00004 0.00335 0.00479 0.00813 -1.29475 D13 -1.09332 0.00000 -0.00003 -0.00073 -0.00076 -1.09408 D14 -3.02897 -0.00002 0.00022 -0.00071 -0.00049 -3.02946 D15 1.10714 -0.00001 0.00012 -0.00079 -0.00066 1.10648 D16 -2.32581 -0.00002 0.00029 -0.00077 -0.00048 -2.32628 D17 -0.15278 0.00000 0.00061 -0.00089 -0.00028 -0.15306 D18 1.94454 -0.00002 0.00044 -0.00096 -0.00052 1.94402 D19 1.91222 0.00005 -0.00095 0.00083 -0.00012 1.91210 D20 -0.23894 0.00001 -0.00105 0.00073 -0.00031 -0.23925 D21 -2.30533 0.00002 -0.00104 0.00078 -0.00027 -2.30560 D22 -0.19898 -0.00002 -0.00232 -0.00329 -0.00560 -0.20459 D23 2.96138 -0.00001 -0.00211 -0.00258 -0.00468 2.95670 D24 -2.95199 0.00002 0.00320 0.00264 0.00584 -2.94616 D25 0.20837 0.00002 0.00341 0.00336 0.00676 0.21513 D26 1.21075 0.00003 0.00322 0.00000 0.00322 1.21398 D27 -0.88315 0.00002 0.00296 0.00016 0.00313 -0.88002 D28 -3.02550 0.00003 0.00312 0.00008 0.00319 -3.02231 D29 -1.78789 -0.00003 -0.00383 -0.00028 -0.00410 -1.79199 D30 2.40140 -0.00004 -0.00409 -0.00011 -0.00420 2.39719 D31 0.25904 -0.00003 -0.00393 -0.00020 -0.00413 0.25491 D32 0.10429 -0.00004 -0.00586 -0.00000 -0.00586 0.09842 D33 -3.04209 -0.00003 -0.00508 0.00001 -0.00508 -3.04717 D34 3.12480 0.00002 0.00011 0.00024 0.00035 3.12516 D35 -0.02158 0.00002 0.00089 0.00025 0.00114 -0.02044 D36 3.05110 0.00001 0.00457 -0.00011 0.00446 3.05557 D37 -0.09852 0.00005 0.00560 0.00015 0.00575 -0.09277 D38 0.02479 -0.00004 -0.00113 -0.00032 -0.00145 0.02334 D39 -3.12484 0.00000 -0.00010 -0.00006 -0.00016 -3.12500 D40 -3.13155 -0.00001 0.00049 -0.00000 0.00049 -3.13106 D41 0.00099 -0.00002 -0.00021 -0.00005 -0.00025 0.00074 D42 -0.01599 0.00004 0.00083 0.00022 0.00105 -0.01494 D43 3.13407 -0.00000 -0.00026 -0.00004 -0.00031 3.13377 D44 -3.11200 -0.00000 0.00038 0.00066 0.00104 -3.11096 D45 0.01143 -0.00001 0.00018 -0.00003 0.00015 0.01158 D46 -0.00148 0.00001 -0.00024 -0.00017 -0.00041 -0.00188 D47 -3.14008 -0.00003 0.00033 -0.00068 -0.00035 -3.14043 D48 -3.13977 0.00001 0.00116 0.00001 0.00117 -3.13860 D49 0.00754 0.00001 0.00023 0.00000 0.00023 0.00777 D50 -0.00788 -0.00001 0.00004 0.00018 0.00021 -0.00766 D51 3.13071 0.00003 -0.00054 0.00070 0.00016 3.13088 D52 1.14745 0.00001 -0.00028 0.00219 0.00191 1.14936 D53 -3.06300 0.00001 -0.00037 0.00221 0.00184 -3.06115 D54 -0.90668 0.00001 -0.00009 0.00204 0.00194 -0.90474 D55 -3.06787 -0.00001 -0.00045 0.00195 0.00150 -3.06637 D56 -0.99513 -0.00000 -0.00054 0.00197 0.00143 -0.99370 D57 1.16118 -0.00001 -0.00026 0.00179 0.00153 1.16271 D58 -0.93121 0.00001 -0.00037 0.00214 0.00177 -0.92944 D59 1.14153 0.00002 -0.00046 0.00216 0.00170 1.14323 D60 -2.98534 0.00002 -0.00019 0.00198 0.00180 -2.98354 D61 0.48117 -0.00001 0.00007 0.00067 0.00074 0.48190 D62 2.57435 -0.00001 0.00034 0.00056 0.00090 2.57525 D63 -1.57174 -0.00001 0.00025 0.00063 0.00089 -1.57085 D64 2.60816 0.00000 0.00039 0.00054 0.00092 2.60909 D65 -1.58184 0.00000 0.00066 0.00043 0.00109 -1.58076 D66 0.55526 0.00001 0.00057 0.00050 0.00107 0.55633 D67 -1.58730 0.00001 0.00021 0.00073 0.00095 -1.58635 D68 0.50588 0.00001 0.00048 0.00063 0.00111 0.50700 D69 2.64298 0.00001 0.00040 0.00070 0.00110 2.64408 D70 -1.45906 0.00002 0.00147 -0.00019 0.00128 -1.45779 D71 0.52915 -0.00001 0.00107 -0.00025 0.00083 0.52997 D72 2.63578 0.00002 0.00141 -0.00006 0.00136 2.63713 D73 2.69829 0.00002 0.00125 -0.00008 0.00117 2.69946 D74 -1.59669 -0.00000 0.00086 -0.00014 0.00072 -1.59597 D75 0.50994 0.00002 0.00120 0.00005 0.00125 0.51120 D76 0.56566 0.00002 0.00114 0.00005 0.00119 0.56685 D77 2.55386 0.00000 0.00075 -0.00001 0.00074 2.55460 D78 -1.62269 0.00002 0.00109 0.00018 0.00127 -1.62142 D79 1.45029 -0.00000 -0.00089 -0.00039 -0.00128 1.44902 D80 -0.65245 -0.00000 -0.00107 -0.00033 -0.00139 -0.65384 D81 -2.78613 -0.00001 -0.00104 -0.00049 -0.00153 -2.78766 D82 -0.59942 0.00000 -0.00070 -0.00025 -0.00096 -0.60038 D83 -2.70216 0.00000 -0.00088 -0.00019 -0.00107 -2.70324 D84 1.44733 -0.00001 -0.00086 -0.00036 -0.00121 1.44612 D85 -2.70264 -0.00001 -0.00098 -0.00042 -0.00140 -2.70404 D86 1.47780 -0.00001 -0.00115 -0.00036 -0.00151 1.47629 D87 -0.65589 -0.00002 -0.00113 -0.00052 -0.00165 -0.65753 D88 -0.03947 -0.00001 -0.00088 -0.00059 -0.00147 -0.04094 D89 3.11152 0.00000 -0.00016 -0.00054 -0.00070 3.11081 D90 3.12091 -0.00000 -0.00067 0.00012 -0.00054 3.12036 D91 -0.01129 0.00001 0.00005 0.00017 0.00023 -0.01107 D92 0.01350 0.00000 -0.00045 -0.00014 -0.00059 0.01291 D93 -3.13558 -0.00001 -0.00103 -0.00017 -0.00120 -3.13678 D94 -3.13270 0.00000 0.00030 -0.00013 0.00017 -3.13253 D95 0.00141 -0.00001 -0.00028 -0.00017 -0.00044 0.00097 Item Value Threshold Converged? Maximum Force 0.000121 0.002500 YES RMS Force 0.000032 0.001667 YES Maximum Displacement 0.037847 0.010000 NO RMS Displacement 0.005462 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.605443 0.000000 3 O 1.608221 2.461865 0.000000 4 O 1.625396 2.502910 2.588078 0.000000 5 O 6.239250 4.805742 7.167894 6.852186 0.000000 6 O 4.457098 2.880730 5.041526 4.819287 3.048287 7 O 1.474944 2.657686 2.586096 2.600707 6.600354 8 N 8.108980 7.501793 8.413625 7.007167 8.917040 9 N 5.961831 4.624581 6.561895 5.693431 4.386405 10 N 7.419757 6.287624 7.723017 6.874424 6.569510 11 N 6.393168 5.953991 7.020228 5.144591 7.742608 12 N 4.971193 4.154164 5.894371 4.148953 5.383418 13 C 2.634659 1.446599 3.848632 3.096053 3.769286 14 C 5.619362 4.113962 6.326119 5.705271 2.959161 15 C 3.904176 2.395177 4.802891 4.500723 2.458055 16 C 5.165355 3.797275 6.248551 5.583711 1.424017 17 C 5.789409 4.411238 6.821222 5.831875 2.369463 18 C 6.962105 6.292255 7.418046 5.906937 7.683983 19 C 5.658285 4.600381 6.336083 5.026908 5.301258 20 C 6.642429 5.685653 7.102809 5.877726 6.524083 21 C 7.009790 5.688960 7.380565 6.719189 5.376410 22 C 5.423824 4.948169 6.278724 4.247039 6.700082 23 H 2.155235 3.318203 3.112661 0.971357 7.538222 24 H 2.167480 2.490356 0.971806 2.819642 7.067374 25 H 6.129899 4.777169 7.020932 6.946242 0.970220 26 H 8.398621 7.968944 8.680711 7.164784 9.717705 27 H 8.591286 7.879032 8.773719 7.612602 9.102931 28 H 2.779691 2.079893 4.189884 3.391832 3.924513 29 H 2.989591 2.078410 4.246120 2.839075 4.236688 30 H 6.492705 4.927941 7.072559 6.703732 2.946893 31 H 4.008905 2.554124 4.709356 4.952671 2.564968 32 H 5.160396 4.034232 6.438134 5.538976 2.087337 33 H 6.865354 5.482768 7.901680 6.898678 2.484659 34 H 5.551781 4.368916 6.703730 5.324253 3.302906 35 H 7.612564 6.192630 7.896699 7.505407 5.326730 36 H 5.257654 5.054944 6.253715 3.929751 7.094528 6 7 8 9 10 6 O 0.000000 7 O 5.435157 0.000000 8 N 6.559624 9.400339 0.000000 9 N 2.359116 7.089020 4.629116 0.000000 10 N 4.362715 8.720319 3.065316 2.264536 0.000000 11 N 5.549806 7.527811 2.326159 4.044783 3.715729 12 N 3.458806 5.998004 4.173468 2.462547 3.592140 13 C 2.438550 3.275001 7.358479 4.051836 6.019069 14 C 1.424287 6.566167 6.055946 1.454261 3.646120 15 C 1.434088 4.550547 7.555099 3.477336 5.625461 16 C 2.374800 5.595920 7.939420 3.666223 5.930249 17 C 2.376354 6.464600 6.731480 2.513888 4.707204 18 C 5.372490 8.211840 1.355819 3.527932 2.555580 19 C 3.140755 6.818370 3.651815 1.386211 2.300822 20 C 4.239657 7.906086 2.421610 2.208305 1.384676 21 C 3.354851 8.235925 4.277446 1.385418 1.308219 22 C 4.704296 6.452259 3.541950 3.566545 4.026405 23 H 5.709486 2.621592 7.570654 6.534016 7.691229 24 H 4.637222 3.408397 7.746620 6.007020 6.991328 25 H 3.483226 6.331808 9.673069 5.163096 7.353323 26 H 7.323351 9.661613 1.009274 5.508589 4.058433 27 H 6.704692 9.937879 1.008947 4.724634 2.782044 28 H 3.380458 2.884853 8.273897 5.005965 7.035158 29 H 2.666296 3.765934 6.479534 3.593587 5.434964 30 H 2.057832 7.423657 6.599654 2.043749 3.850667 31 H 2.049280 4.510176 8.463042 4.342719 6.411195 32 H 3.304098 5.339619 8.446783 4.480001 6.722438 33 H 3.284340 7.482163 7.172860 3.052867 5.038862 34 H 2.880851 6.225665 6.196394 2.608876 4.644018 35 H 3.609645 8.811308 5.189847 2.147526 2.125091 36 H 5.304317 6.114972 4.381660 4.487852 5.113289 11 12 13 14 15 11 N 0.000000 12 N 2.415648 0.000000 13 C 5.660633 3.497900 0.000000 14 C 5.209565 3.147446 3.353525 0.000000 15 C 6.182251 3.878934 1.523480 2.352783 0.000000 16 C 6.541085 4.135539 2.563250 2.386008 1.544691 17 C 5.509683 3.221511 3.220768 1.537543 2.387205 18 C 1.345713 2.818658 6.048821 4.893847 6.276718 19 C 2.681914 1.342216 4.073876 2.563179 4.013042 20 C 2.374498 2.442805 5.362404 3.636925 5.291761 21 C 4.431092 3.524207 5.314535 2.521654 4.655814 22 C 1.340542 1.337582 4.484477 4.448754 5.107572 23 H 5.599259 4.779460 3.791254 6.547261 5.270445 24 H 6.557201 5.544475 3.900395 5.896458 4.677045 25 H 8.424614 6.038616 3.867174 3.718584 2.644188 26 H 2.503534 4.712972 7.886835 6.903852 8.238975 27 H 3.229862 4.768201 7.793366 6.173393 7.832678 28 H 6.427532 4.269651 1.096760 4.197789 2.159775 29 H 4.653503 2.507954 1.094179 3.231613 2.171358 30 H 6.059041 4.159085 4.257390 1.096049 3.019172 31 H 7.169756 4.926888 2.140608 3.143227 1.097560 32 H 6.818548 4.421298 2.661461 3.350721 2.209228 33 H 6.122868 3.996772 4.270609 2.199711 3.340384 34 H 4.725690 2.437477 3.120931 2.170270 2.815549 35 H 5.510038 4.512388 5.845367 2.786181 4.946365 36 H 2.056746 2.058567 4.570712 5.174799 5.446918 16 17 18 19 20 16 C 0.000000 17 C 1.524977 0.000000 18 C 6.643899 5.480003 0.000000 19 C 4.290086 3.154623 2.385526 0.000000 20 C 5.621437 4.416291 1.410518 1.398364 0.000000 21 C 4.887627 3.729302 3.512320 2.206128 2.117091 22 C 5.417068 4.520030 2.304746 2.217465 2.662148 23 H 6.243516 6.530879 6.506101 5.781931 6.615648 24 H 6.174197 6.585489 6.812911 5.813895 6.459996 25 H 1.959680 3.219955 8.422090 6.039596 7.286870 26 H 8.665298 7.506024 2.034363 4.417560 3.311750 27 H 8.243252 7.015451 2.045319 3.997563 2.624127 28 H 2.788567 3.736577 6.945215 5.000328 6.327526 29 H 2.871049 3.027516 5.148961 3.304328 4.597512 30 H 2.902900 2.188724 5.561176 3.377480 4.203172 31 H 2.190774 3.302796 7.220906 4.992666 6.201795 32 H 1.099490 2.195313 7.114837 4.861607 6.242359 33 H 2.178882 1.092199 5.999841 3.798502 4.906119 34 H 2.165526 1.092017 4.899126 2.731648 4.051088 35 H 5.122451 4.076246 4.546408 3.234175 3.174261 36 H 5.730654 5.016321 3.266352 3.205941 3.749534 21 22 23 24 25 21 C 0.000000 22 C 4.354199 0.000000 23 H 7.587907 4.710538 0.000000 24 H 6.695464 5.937502 3.524483 0.000000 25 H 6.158421 7.335735 7.597389 7.010992 0.000000 26 H 5.251176 3.835314 7.627355 8.050163 10.448780 27 H 4.081672 4.343150 8.247530 8.031331 9.868318 28 H 6.313264 5.172443 3.858374 4.473330 3.847895 29 H 4.898373 3.429745 3.513246 4.208587 4.539050 30 H 2.565613 5.423269 7.569961 6.595588 3.720079 31 H 5.380218 6.125825 5.708739 4.643420 2.376359 32 H 5.777412 5.589328 6.054692 6.513598 2.358701 33 H 4.034157 5.225930 7.571055 7.657090 3.433383 34 H 3.920303 3.647524 5.941615 6.507437 4.065546 35 H 1.082887 5.417617 8.407536 7.191660 6.086323 36 H 5.389805 1.087730 4.184833 6.063963 7.657254 26 27 28 29 30 26 H 0.000000 27 H 1.738752 0.000000 28 H 8.756495 8.767312 0.000000 29 H 6.966890 6.997843 1.798736 0.000000 30 H 7.514145 6.568414 5.052888 4.275866 0.000000 31 H 9.152686 8.680713 2.516636 3.057588 3.541932 32 H 9.096999 8.856032 2.473233 2.923930 3.954044 33 H 7.987839 7.404469 4.682470 4.083859 2.407297 34 H 6.883437 6.619342 3.600372 2.588007 3.045639 35 H 6.180316 4.851843 6.824239 5.594593 2.380696 36 H 4.484186 5.260678 5.067921 3.492238 6.208662 31 32 33 34 35 31 H 0.000000 32 H 2.779459 0.000000 33 H 4.122115 2.717786 0.000000 34 H 3.865447 2.421484 1.784265 0.000000 35 H 5.512154 6.108518 4.224628 4.512929 0.000000 36 H 6.445895 5.702753 5.746484 4.042782 6.437285 36 36 H 0.000000 Framework group C1[X(C10H14N5O6P)] Deg. of freedom 102 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.350577 -1.555419 0.239015 2 8 0 -2.461084 -0.266135 0.591148 3 8 0 -3.566136 -2.157566 1.714593 4 8 0 -2.259631 -2.514067 -0.490877 5 8 0 -1.154881 4.248044 -0.414424 6 8 0 -0.355477 1.660160 0.984099 7 8 0 -4.600140 -1.380692 -0.524871 8 7 0 4.710228 -2.437942 0.227221 9 7 0 1.910022 1.239647 0.478029 10 7 0 3.760154 0.256622 1.337559 11 7 0 2.839451 -2.343561 -1.152019 12 7 0 1.295704 -0.485622 -1.168239 13 6 0 -1.968511 0.568259 -0.483007 14 6 0 0.823708 2.203200 0.398247 15 6 0 -1.491395 1.876108 0.135769 16 6 0 -1.038691 2.918333 -0.910604 17 6 0 0.451812 2.620498 -1.034091 18 6 0 3.594613 -1.788015 -0.186595 19 6 0 2.060786 0.038998 -0.198205 20 6 0 3.212699 -0.538534 0.344913 21 6 0 2.953869 1.285611 1.387784 22 6 0 1.759271 -1.672256 -1.575830 23 1 0 -2.709290 -3.093613 -1.127641 24 1 0 -2.759146 -2.097094 2.252661 25 1 0 -2.090900 4.425245 -0.230593 26 1 0 4.838555 -3.393588 -0.070949 27 1 0 5.182970 -2.117786 1.059079 28 1 0 -2.787091 0.763530 -1.186341 29 1 0 -1.147679 0.050405 -0.988269 30 1 0 1.148246 3.064942 0.992720 31 1 0 -2.297311 2.276874 0.763880 32 1 0 -1.571132 2.807111 -1.866121 33 1 0 1.011045 3.495803 -1.371728 34 1 0 0.621826 1.790264 -1.722791 35 1 0 3.057917 2.127250 2.061180 36 1 0 1.181571 -2.163223 -2.355812 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3276852 0.1859647 0.1351475 362 basis functions, 696 primitive gaussians, 362 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2094.0362940089 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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) 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) 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) = -1456.02651457 A.U. after 10 cycles Convg = 0.3135D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000227914 RMS 0.000037081 Step number 28 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.22D+00 RLast= 2.51D-02 DXMaxT set to 5.75D-01 Eigenvalues --- 0.00234 0.00269 0.00302 0.00391 0.00479 Eigenvalues --- 0.00514 0.01266 0.01416 0.02132 0.02190 Eigenvalues --- 0.02233 0.02332 0.02347 0.02405 0.02859 Eigenvalues --- 0.03025 0.03184 0.03275 0.04067 0.04260 Eigenvalues --- 0.04641 0.04868 0.05091 0.05284 0.05415 Eigenvalues --- 0.05479 0.05599 0.05755 0.05993 0.06018 Eigenvalues --- 0.06503 0.06653 0.07039 0.07742 0.08061 Eigenvalues --- 0.09298 0.11568 0.11875 0.13871 0.14229 Eigenvalues --- 0.14440 0.14629 0.15772 0.15990 0.16002 Eigenvalues --- 0.16020 0.16030 0.16114 0.16172 0.16540 Eigenvalues --- 0.17024 0.19310 0.21099 0.21527 0.22020 Eigenvalues --- 0.22170 0.22953 0.23913 0.24335 0.24877 Eigenvalues --- 0.25039 0.25083 0.25395 0.25938 0.27339 Eigenvalues --- 0.27838 0.28730 0.31376 0.33918 0.34096 Eigenvalues --- 0.34213 0.34264 0.34374 0.34529 0.34644 Eigenvalues --- 0.37453 0.39197 0.39798 0.41140 0.42954 Eigenvalues --- 0.43471 0.44054 0.44987 0.48782 0.50192 Eigenvalues --- 0.50824 0.51007 0.51543 0.52219 0.53265 Eigenvalues --- 0.53648 0.56271 0.57099 0.61093 0.61876 Eigenvalues --- 0.63202 0.65212 0.77124 0.86835 0.93164 Eigenvalues --- 0.98877 1.043441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.152 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.53202 -0.44290 -0.67415 0.85558 -0.27055 Cosine: 0.881 > 0.500 Length: 1.559 GDIIS step was calculated using 5 of the last 28 vectors. Iteration 1 RMS(Cart)= 0.00305066 RMS(Int)= 0.00000218 Iteration 2 RMS(Cart)= 0.00000361 RMS(Int)= 0.00000159 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000159 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03385 -0.00002 -0.00012 0.00002 -0.00011 3.03374 R2 3.03910 -0.00005 -0.00016 0.00005 -0.00012 3.03898 R3 3.07155 0.00000 -0.00013 0.00001 -0.00013 3.07143 R4 2.78724 0.00013 0.00005 0.00004 0.00009 2.78733 R5 2.73368 0.00007 0.00001 0.00005 0.00006 2.73373 R6 1.83645 0.00020 0.00010 0.00009 0.00019 1.83664 R7 1.83560 0.00023 0.00015 0.00009 0.00024 1.83584 R8 2.69100 0.00009 0.00032 0.00000 0.00032 2.69132 R9 1.83345 0.00000 0.00000 0.00000 0.00000 1.83345 R10 2.69151 0.00008 0.00043 -0.00003 0.00039 2.69190 R11 2.71003 -0.00003 -0.00004 -0.00007 -0.00011 2.70993 R12 2.56213 0.00009 0.00030 -0.00012 0.00018 2.56230 R13 1.90725 0.00011 0.00018 -0.00003 0.00016 1.90741 R14 1.90663 0.00010 0.00018 -0.00003 0.00015 1.90678 R15 2.74816 -0.00012 -0.00053 -0.00001 -0.00053 2.74762 R16 2.61956 0.00012 0.00017 0.00003 0.00020 2.61976 R17 2.61806 0.00007 0.00006 0.00002 0.00008 2.61814 R18 2.61666 0.00009 0.00005 0.00005 0.00010 2.61676 R19 2.47218 -0.00006 -0.00009 -0.00001 -0.00010 2.47208 R20 2.54303 -0.00005 -0.00009 -0.00001 -0.00010 2.54293 R21 2.53326 -0.00001 0.00004 -0.00002 0.00003 2.53328 R22 2.53642 -0.00003 -0.00002 -0.00000 -0.00003 2.53640 R23 2.52766 -0.00001 -0.00004 0.00001 -0.00003 2.52764 R24 2.87896 -0.00001 0.00003 -0.00000 0.00002 2.87899 R25 2.07258 0.00000 0.00001 0.00000 0.00001 2.07259 R26 2.06770 0.00001 -0.00001 0.00003 0.00002 2.06772 R27 2.90553 -0.00001 -0.00009 0.00005 -0.00005 2.90549 R28 2.07123 -0.00000 0.00001 -0.00000 0.00001 2.07124 R29 2.91904 0.00000 -0.00007 0.00005 -0.00001 2.91903 R30 2.07409 0.00001 0.00004 0.00001 0.00004 2.07413 R31 2.88179 -0.00002 -0.00013 -0.00002 -0.00016 2.88163 R32 2.07773 -0.00001 -0.00007 -0.00000 -0.00007 2.07767 R33 2.06396 0.00000 -0.00001 0.00001 0.00000 2.06396 R34 2.06361 -0.00001 0.00003 -0.00003 0.00001 2.06362 R35 2.66549 0.00000 0.00003 -0.00001 0.00002 2.66551 R36 2.64252 -0.00002 -0.00004 0.00000 -0.00004 2.64249 R37 2.04636 0.00006 0.00011 0.00001 0.00012 2.04648 R38 2.05551 0.00007 0.00015 -0.00001 0.00015 2.05566 A1 1.74538 -0.00003 -0.00006 0.00002 -0.00004 1.74535 A2 1.77243 -0.00002 -0.00004 -0.00006 -0.00009 1.77234 A3 2.08042 0.00002 0.00006 -0.00001 0.00005 2.08047 A4 1.85579 0.00002 0.00011 -0.00006 0.00005 1.85584 A5 1.98886 0.00000 -0.00002 -0.00005 -0.00007 1.98879 A6 1.98879 0.00000 -0.00005 0.00014 0.00009 1.98888 A7 2.08174 0.00011 0.00043 0.00006 0.00048 2.08222 A8 1.95348 0.00002 0.00001 0.00005 0.00006 1.95354 A9 1.91300 -0.00000 -0.00013 0.00010 -0.00003 1.91297 A10 1.89155 -0.00000 -0.00005 -0.00002 -0.00007 1.89148 A11 1.93376 -0.00003 -0.00016 -0.00001 -0.00017 1.93359 A12 2.05821 -0.00001 -0.00026 0.00055 0.00030 2.05851 A13 2.07724 -0.00000 -0.00021 0.00054 0.00034 2.07758 A14 2.07654 0.00001 -0.00027 0.00065 0.00039 2.07693 A15 2.25024 -0.00000 -0.00016 0.00005 -0.00011 2.25013 A16 2.18568 0.00003 0.00039 0.00006 0.00045 2.18613 A17 1.84121 -0.00003 -0.00002 -0.00002 -0.00004 1.84117 A18 1.80856 -0.00001 0.00002 -0.00004 -0.00002 1.80854 A19 2.06264 -0.00002 -0.00000 -0.00004 -0.00004 2.06260 A20 1.94919 -0.00004 -0.00013 -0.00002 -0.00015 1.94904 A21 1.87571 -0.00004 -0.00016 -0.00007 -0.00023 1.87548 A22 1.90153 0.00000 -0.00001 -0.00011 -0.00013 1.90140 A23 1.90216 0.00001 -0.00003 0.00013 0.00010 1.90226 A24 1.91916 0.00002 0.00009 0.00012 0.00021 1.91937 A25 1.93790 0.00002 0.00013 -0.00006 0.00007 1.93797 A26 1.92628 -0.00001 -0.00003 -0.00000 -0.00003 1.92625 A27 1.92118 -0.00002 -0.00032 -0.00006 -0.00038 1.92080 A28 1.86128 0.00000 -0.00021 0.00005 -0.00016 1.86111 A29 1.89844 0.00000 0.00010 -0.00005 0.00005 1.89849 A30 1.99502 0.00003 0.00023 0.00005 0.00028 1.99530 A31 1.84418 0.00001 0.00040 -0.00001 0.00039 1.84457 A32 1.94282 -0.00001 -0.00021 0.00002 -0.00019 1.94263 A33 1.93805 -0.00003 -0.00032 -0.00002 -0.00034 1.93771 A34 1.84437 0.00002 0.00006 0.00010 0.00016 1.84453 A35 1.87346 0.00001 0.00038 -0.00002 0.00035 1.87381 A36 1.97781 0.00003 0.00029 0.00006 0.00035 1.97816 A37 1.89224 -0.00001 -0.00016 -0.00001 -0.00018 1.89206 A38 1.93531 -0.00002 -0.00024 -0.00010 -0.00033 1.93497 A39 1.94990 -0.00001 -0.00027 0.00004 -0.00022 1.94967 A40 1.86537 -0.00000 -0.00032 0.00003 -0.00028 1.86509 A41 1.93666 0.00001 -0.00007 0.00003 -0.00004 1.93662 A42 1.78189 0.00001 0.00006 -0.00001 0.00006 1.78194 A43 1.95899 -0.00000 0.00020 -0.00004 0.00017 1.95916 A44 1.96404 -0.00000 0.00038 -0.00006 0.00031 1.96435 A45 1.78644 -0.00000 -0.00034 0.00009 -0.00026 1.78619 A46 1.96237 -0.00000 0.00010 -0.00002 0.00007 1.96244 A47 1.92145 -0.00000 -0.00014 0.00004 -0.00011 1.92135 A48 1.94869 0.00000 0.00012 -0.00003 0.00009 1.94878 A49 1.93021 -0.00001 0.00010 -0.00009 0.00000 1.93021 A50 1.91200 0.00001 0.00015 0.00002 0.00017 1.91217 A51 2.07466 -0.00001 -0.00001 -0.00001 -0.00002 2.07464 A52 2.13225 -0.00000 -0.00003 -0.00001 -0.00004 2.13221 A53 2.07611 0.00001 0.00003 0.00003 0.00006 2.07617 A54 2.25120 -0.00002 -0.00013 0.00001 -0.00012 2.25108 A55 1.83158 -0.00002 -0.00005 -0.00000 -0.00005 1.83153 A56 2.20040 0.00003 0.00017 -0.00000 0.00017 2.20057 A57 2.30740 -0.00000 0.00008 -0.00002 0.00006 2.30746 A58 1.94652 0.00002 0.00003 0.00002 0.00006 1.94658 A59 2.02923 -0.00002 -0.00012 -0.00000 -0.00012 2.02911 A60 1.99661 0.00003 0.00001 0.00004 0.00006 1.99667 A61 2.10195 -0.00004 -0.00017 -0.00002 -0.00019 2.10176 A62 2.18460 0.00001 0.00016 -0.00003 0.00013 2.18473 A63 2.24872 0.00003 0.00004 0.00004 0.00008 2.24881 A64 2.01377 -0.00002 -0.00007 -0.00003 -0.00010 2.01366 A65 2.02069 -0.00001 0.00003 -0.00001 0.00002 2.02072 D1 3.09175 0.00000 -0.00061 0.00050 -0.00012 3.09164 D2 1.18735 -0.00001 -0.00071 0.00057 -0.00013 1.18722 D3 -1.01310 -0.00001 -0.00065 0.00044 -0.00021 -1.01331 D4 -0.70402 -0.00002 0.00003 -0.00238 -0.00235 -0.70638 D5 1.13351 -0.00005 -0.00000 -0.00245 -0.00246 1.13105 D6 -2.94410 -0.00003 0.00001 -0.00236 -0.00235 -2.94645 D7 -2.64670 -0.00001 -0.00035 -0.00041 -0.00076 -2.64746 D8 1.81855 0.00002 -0.00031 -0.00040 -0.00070 1.81785 D9 -0.38707 0.00000 -0.00033 -0.00037 -0.00071 -0.38778 D10 2.88688 0.00000 -0.00057 0.00212 0.00156 2.88843 D11 0.80808 0.00000 -0.00058 0.00209 0.00151 0.80959 D12 -1.29475 0.00001 -0.00052 0.00208 0.00157 -1.29318 D13 -1.09408 -0.00000 -0.00144 0.00013 -0.00131 -1.09539 D14 -3.02946 -0.00001 -0.00122 0.00009 -0.00112 -3.03058 D15 1.10648 -0.00001 -0.00143 0.00013 -0.00130 1.10518 D16 -2.32628 -0.00002 -0.00227 0.00015 -0.00211 -2.32840 D17 -0.15306 -0.00000 -0.00231 0.00020 -0.00211 -0.15516 D18 1.94402 -0.00002 -0.00262 0.00022 -0.00240 1.94162 D19 1.91210 0.00003 0.00192 0.00010 0.00203 1.91412 D20 -0.23925 0.00001 0.00171 -0.00002 0.00170 -0.23755 D21 -2.30560 0.00002 0.00177 0.00006 0.00183 -2.30377 D22 -0.20459 0.00000 -0.00091 0.00251 0.00160 -0.20299 D23 2.95670 -0.00001 -0.00075 0.00208 0.00133 2.95803 D24 -2.94616 0.00000 0.00103 -0.00228 -0.00125 -2.94740 D25 0.21513 -0.00000 0.00119 -0.00272 -0.00152 0.21361 D26 1.21398 -0.00000 -0.00011 0.00017 0.00006 1.21403 D27 -0.88002 -0.00000 0.00023 0.00012 0.00035 -0.87967 D28 -3.02231 -0.00001 0.00006 0.00008 0.00014 -3.02217 D29 -1.79199 -0.00001 -0.00259 -0.00083 -0.00342 -1.79542 D30 2.39719 -0.00002 -0.00225 -0.00088 -0.00313 2.39406 D31 0.25491 -0.00002 -0.00242 -0.00092 -0.00334 0.25157 D32 0.09842 -0.00001 -0.00185 -0.00067 -0.00252 0.09590 D33 -3.04717 -0.00002 -0.00185 -0.00079 -0.00263 -3.04980 D34 3.12516 0.00000 0.00028 0.00018 0.00046 3.12562 D35 -0.02044 -0.00000 0.00028 0.00007 0.00035 -0.02009 D36 3.05557 0.00001 0.00147 0.00082 0.00230 3.05786 D37 -0.09277 0.00001 0.00196 0.00083 0.00280 -0.08997 D38 0.02334 -0.00000 -0.00050 0.00000 -0.00050 0.02284 D39 -3.12500 0.00000 -0.00001 0.00002 0.00001 -3.12499 D40 -3.13106 -0.00001 -0.00006 -0.00008 -0.00015 -3.13121 D41 0.00074 -0.00001 -0.00028 0.00012 -0.00017 0.00057 D42 -0.01494 0.00001 0.00048 -0.00007 0.00041 -0.01453 D43 3.13377 0.00000 -0.00003 -0.00009 -0.00012 3.13365 D44 -3.11096 -0.00001 0.00011 -0.00060 -0.00049 -3.11145 D45 0.01158 -0.00000 -0.00005 -0.00017 -0.00023 0.01135 D46 -0.00188 0.00001 -0.00007 0.00007 0.00000 -0.00188 D47 -3.14043 -0.00002 -0.00048 0.00002 -0.00046 -3.14089 D48 -3.13860 -0.00000 0.00008 -0.00017 -0.00010 -3.13870 D49 0.00777 0.00001 0.00008 -0.00004 0.00004 0.00781 D50 -0.00766 -0.00001 0.00006 0.00004 0.00010 -0.00757 D51 3.13088 0.00002 0.00047 0.00008 0.00056 3.13143 D52 1.14936 -0.00000 0.00145 -0.00008 0.00137 1.15073 D53 -3.06115 0.00002 0.00150 0.00007 0.00157 -3.05959 D54 -0.90474 0.00001 0.00127 -0.00003 0.00125 -0.90350 D55 -3.06637 -0.00001 0.00139 -0.00019 0.00120 -3.06517 D56 -0.99370 0.00001 0.00144 -0.00004 0.00140 -0.99230 D57 1.16271 -0.00000 0.00121 -0.00014 0.00108 1.16379 D58 -0.92944 -0.00000 0.00150 -0.00015 0.00135 -0.92810 D59 1.14323 0.00001 0.00155 -0.00001 0.00154 1.14478 D60 -2.98354 0.00000 0.00133 -0.00010 0.00122 -2.98232 D61 0.48190 -0.00000 0.00192 -0.00029 0.00163 0.48353 D62 2.57525 -0.00000 0.00190 -0.00029 0.00161 2.57686 D63 -1.57085 0.00000 0.00206 -0.00025 0.00181 -1.56904 D64 2.60909 -0.00002 0.00152 -0.00031 0.00121 2.61029 D65 -1.58076 -0.00002 0.00150 -0.00030 0.00119 -1.57956 D66 0.55633 -0.00001 0.00165 -0.00026 0.00139 0.55772 D67 -1.58635 0.00000 0.00205 -0.00027 0.00177 -1.58457 D68 0.50700 0.00000 0.00203 -0.00027 0.00176 0.50875 D69 2.64408 0.00001 0.00218 -0.00023 0.00195 2.64604 D70 -1.45779 0.00000 0.00010 -0.00024 -0.00014 -1.45792 D71 0.52997 -0.00000 -0.00034 -0.00018 -0.00052 0.52945 D72 2.63713 0.00000 0.00024 -0.00028 -0.00004 2.63709 D73 2.69946 0.00001 0.00028 -0.00031 -0.00003 2.69943 D74 -1.59597 0.00001 -0.00016 -0.00025 -0.00042 -1.59638 D75 0.51120 0.00001 0.00042 -0.00035 0.00007 0.51126 D76 0.56685 0.00001 0.00046 -0.00026 0.00020 0.56705 D77 2.55460 0.00001 0.00002 -0.00020 -0.00019 2.55442 D78 -1.62142 0.00001 0.00060 -0.00030 0.00030 -1.62112 D79 1.44902 -0.00000 -0.00134 0.00037 -0.00097 1.44805 D80 -0.65384 -0.00000 -0.00131 0.00036 -0.00095 -0.65479 D81 -2.78766 -0.00001 -0.00165 0.00042 -0.00123 -2.78889 D82 -0.60038 0.00000 -0.00094 0.00031 -0.00063 -0.60101 D83 -2.70324 0.00001 -0.00091 0.00030 -0.00061 -2.70385 D84 1.44612 -0.00000 -0.00125 0.00036 -0.00089 1.44523 D85 -2.70404 -0.00000 -0.00141 0.00039 -0.00102 -2.70506 D86 1.47629 0.00000 -0.00138 0.00038 -0.00099 1.47530 D87 -0.65753 -0.00001 -0.00172 0.00044 -0.00128 -0.65881 D88 -0.04094 0.00000 -0.00023 0.00081 0.00059 -0.04035 D89 3.11081 0.00001 0.00000 0.00061 0.00061 3.11142 D90 3.12036 -0.00000 -0.00006 0.00037 0.00031 3.12068 D91 -0.01107 0.00000 0.00017 0.00017 0.00033 -0.01073 D92 0.01291 0.00001 -0.00001 -0.00012 -0.00012 0.01278 D93 -3.13678 0.00001 -0.00019 0.00005 -0.00014 -3.13692 D94 -3.13253 0.00000 -0.00001 -0.00023 -0.00023 -3.13276 D95 0.00097 -0.00000 -0.00019 -0.00006 -0.00025 0.00072 Item Value Threshold Converged? Maximum Force 0.000228 0.002500 YES RMS Force 0.000037 0.001667 YES Maximum Displacement 0.012897 0.010000 NO RMS Displacement 0.003049 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.605387 0.000000 3 O 1.608160 2.461737 0.000000 4 O 1.625329 2.502719 2.588020 0.000000 5 O 6.239481 4.805214 7.166875 6.852472 0.000000 6 O 4.456856 2.880944 5.041176 4.817353 3.048397 7 O 1.474990 2.657717 2.586022 2.600763 6.601814 8 N 8.118110 7.510198 8.425647 7.015415 8.915998 9 N 5.964626 4.627777 6.565103 5.695269 4.385089 10 N 7.426663 6.294586 7.731841 6.879952 6.567644 11 N 6.400759 5.960916 7.029735 5.152037 7.742466 12 N 4.974350 4.157468 5.897966 4.151706 5.383699 13 C 2.635008 1.446630 3.848695 3.096239 3.769512 14 C 5.620586 4.115496 6.327302 5.705589 2.958015 15 C 3.904401 2.395014 4.802478 4.500279 2.458001 16 C 5.165905 3.797279 6.248364 5.584366 1.424188 17 C 5.790384 4.412181 6.822011 5.832697 2.369283 18 C 6.970188 6.299868 7.428411 5.914322 7.683157 19 C 5.662665 4.605075 6.341278 5.030426 5.300705 20 C 6.649280 5.692497 7.111427 5.883558 6.522936 21 C 7.014793 5.694277 7.386740 6.722845 5.374403 22 C 5.429178 4.953175 6.285091 4.252410 6.700414 23 H 2.155245 3.318289 3.112366 0.971484 7.539634 24 H 2.167540 2.491174 0.971906 2.818580 7.066960 25 H 6.130288 4.776638 7.019911 6.946758 0.970221 26 H 8.409153 7.978410 8.694547 7.174479 9.717252 27 H 8.601483 7.888490 8.787119 7.621526 9.101815 28 H 2.780670 2.079834 4.190343 3.393174 3.924784 29 H 2.989376 2.078517 4.246028 2.838675 4.237718 30 H 6.493033 4.928430 7.072701 6.703448 2.944094 31 H 4.008859 2.553195 4.708142 4.951965 2.564516 32 H 5.161401 4.034375 6.438325 5.540867 2.087431 33 H 6.866282 5.483643 7.902419 6.899557 2.484734 34 H 5.552542 4.369685 6.704565 5.325127 3.302993 35 H 7.616872 6.197203 7.902020 7.508353 5.324042 36 H 5.262474 5.059223 6.259362 3.934967 7.095504 6 7 8 9 10 6 O 0.000000 7 O 5.435852 0.000000 8 N 6.560415 9.408301 0.000000 9 N 2.358738 7.091745 4.629216 0.000000 10 N 4.364135 8.726538 3.065431 2.264569 0.000000 11 N 5.549501 7.534276 2.326181 4.044790 3.715795 12 N 3.457115 6.000749 4.173593 2.462561 3.592244 13 C 2.438230 3.275644 7.363257 4.053728 6.023055 14 C 1.424494 6.567736 6.055834 1.453979 3.646099 15 C 1.434032 4.551766 7.557235 3.477658 5.627217 16 C 2.374892 5.597143 7.939819 3.666139 5.930121 17 C 2.376354 6.465746 6.730555 2.513862 4.706224 18 C 5.372843 8.218800 1.355913 3.527944 2.555674 19 C 3.140237 6.822261 3.651824 1.386315 2.300894 20 C 4.240219 7.912082 2.421677 2.208330 1.384729 21 C 3.356246 8.240611 4.277498 1.385458 1.308169 22 C 4.703136 6.456780 3.541991 3.566504 4.026439 23 H 5.708048 2.621786 7.578141 6.535912 7.696277 24 H 4.637413 3.408629 7.758757 6.010711 7.000808 25 H 3.484032 6.333584 9.673183 5.162381 7.352533 26 H 7.324582 9.670886 1.009357 5.508951 4.058830 27 H 6.706391 9.946966 1.009025 4.724909 2.782269 28 H 3.380281 2.886189 8.278307 5.007357 7.038454 29 H 2.665422 3.765640 6.483824 3.595915 5.438838 30 H 2.058049 7.424378 6.599830 2.043801 3.850847 31 H 2.049507 4.511767 8.465484 4.342626 6.412913 32 H 3.304192 5.340992 8.448209 4.480659 6.722973 33 H 3.284781 7.483230 7.170282 3.052406 5.036343 34 H 2.879876 6.226246 6.195688 2.609303 4.643452 35 H 3.611341 8.815506 5.190039 2.147502 2.125171 36 H 5.302973 6.119032 4.381693 4.487919 5.113408 11 12 13 14 15 11 N 0.000000 12 N 2.415695 0.000000 13 C 5.664724 3.500043 0.000000 14 C 5.209269 3.147020 3.354352 0.000000 15 C 6.183917 3.879360 1.523493 2.352769 0.000000 16 C 6.541867 4.136402 2.563550 2.385678 1.544684 17 C 5.509147 3.221792 3.221325 1.537518 2.387189 18 C 1.345659 2.818679 6.053206 4.893614 6.278569 19 C 2.681814 1.342202 4.076778 2.562949 4.014006 20 C 2.374505 2.442879 5.366400 3.636748 5.293418 21 C 4.431091 3.524257 5.317613 2.521734 4.657080 22 C 1.340556 1.337569 4.487580 4.448349 5.108616 23 H 5.606051 4.782107 3.792035 6.547953 5.270787 24 H 6.566452 5.547989 3.901062 5.898270 4.677236 25 H 8.425405 6.039371 3.867566 3.717987 2.644634 26 H 2.503748 4.713316 7.892376 6.904068 8.241771 27 H 3.230151 4.768576 7.798871 6.173610 7.835444 28 H 6.431511 4.271740 1.096768 4.198145 2.159942 29 H 4.657250 2.510456 1.094192 3.232835 2.171430 30 H 6.059021 4.158974 4.257339 1.096052 3.018164 31 H 7.171715 4.927285 2.140503 3.142866 1.097581 32 H 6.820630 4.423540 2.662068 3.350727 2.209313 33 H 6.121173 3.996724 4.271111 2.199742 3.340519 34 H 4.725207 2.437977 3.121093 2.170174 2.815054 35 H 5.510114 4.512423 5.847909 2.786283 4.947291 36 H 2.056753 2.058633 4.573462 5.174500 5.447926 16 17 18 19 20 16 C 0.000000 17 C 1.524893 0.000000 18 C 6.644333 5.479169 0.000000 19 C 4.290567 3.154504 2.385429 0.000000 20 C 5.621677 4.415522 1.410530 1.398344 0.000000 21 C 4.887332 3.728583 3.512328 2.206213 2.117080 22 C 5.418018 4.519912 2.304684 2.217332 2.662132 23 H 6.245077 6.532266 6.512755 5.785194 6.620910 24 H 6.174679 6.586941 6.823406 5.819350 6.469015 25 H 1.959788 3.219837 8.422311 6.039733 7.286707 26 H 8.666214 7.505346 2.034691 4.417812 3.312090 27 H 8.243823 7.014594 2.045665 3.997809 2.624398 28 H 2.788529 3.736487 6.949222 5.002785 6.330964 29 H 2.872194 3.028921 5.153031 3.307495 4.601431 30 H 2.901520 2.188569 5.561229 3.377573 4.203263 31 H 2.190543 3.302593 7.222984 4.993481 6.203478 32 H 1.099454 2.195431 7.116350 4.863108 6.243519 33 H 2.178870 1.092199 5.997580 3.797661 4.904018 34 H 2.165456 1.092020 4.898456 2.731807 4.050600 35 H 5.121715 4.075438 4.546528 3.234277 3.174343 36 H 5.731947 5.016470 3.266319 3.205922 3.749596 21 22 23 24 25 21 C 0.000000 22 C 4.354171 0.000000 23 H 7.591360 4.715487 0.000000 24 H 6.702339 5.943518 3.523047 0.000000 25 H 6.157343 7.336755 7.599100 7.010662 0.000000 26 H 5.251521 3.835557 7.636242 8.063903 10.449599 27 H 4.081859 4.343454 8.255668 8.045030 9.868506 28 H 6.315640 5.175602 3.860554 4.474337 3.848354 29 H 4.901556 3.432763 3.513231 4.208915 4.540119 30 H 2.565872 5.423143 7.570110 6.596522 3.717727 31 H 5.381228 6.127054 5.709005 4.642783 2.376570 32 H 5.777638 5.591730 6.057639 6.514476 2.358289 33 H 4.032262 5.225125 7.572526 7.658559 3.433290 34 H 3.920049 3.647448 5.942943 6.508842 4.065564 35 H 1.082949 5.417618 8.410409 7.197784 6.084520 36 H 5.389885 1.087807 4.189831 6.068979 7.658847 26 27 28 29 30 26 H 0.000000 27 H 1.739092 0.000000 28 H 8.761787 8.772357 0.000000 29 H 6.971690 7.002759 1.798733 0.000000 30 H 7.514601 6.568818 5.052286 4.276604 0.000000 31 H 9.155974 8.683831 2.517103 3.057500 3.540191 32 H 9.098999 8.857502 2.473288 2.925812 3.952873 33 H 7.985378 7.401696 4.682232 4.085246 2.407526 34 H 6.882854 6.618735 3.599892 2.589103 3.045790 35 H 6.180799 4.852153 6.826063 5.597324 2.380895 36 H 4.484367 5.261011 5.071040 3.494655 6.208605 31 32 33 34 35 31 H 0.000000 32 H 2.779210 0.000000 33 H 4.122067 2.717608 0.000000 34 H 3.864932 2.422018 1.784377 0.000000 35 H 5.512712 6.108093 4.222739 4.512656 0.000000 36 H 6.447206 5.705640 5.746111 4.042851 6.437386 36 36 H 0.000000 Framework group C1[X(C10H14N5O6P)] Deg. of freedom 102 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.355254 -1.553026 0.238681 2 8 0 -2.465221 -0.264017 0.590199 3 8 0 -3.573749 -2.152540 1.714831 4 8 0 -2.263908 -2.513665 -0.487838 5 8 0 -1.150881 4.247414 -0.414582 6 8 0 -0.355099 1.657708 0.982872 7 8 0 -4.603508 -1.378470 -0.527471 8 7 0 4.714588 -2.436888 0.226826 9 7 0 1.910654 1.237881 0.479129 10 7 0 3.763146 0.257514 1.336700 11 7 0 2.842501 -2.344750 -1.150823 12 7 0 1.296461 -0.488647 -1.165885 13 6 0 -1.969684 0.568561 -0.484042 14 6 0 0.824617 2.201209 0.398012 15 6 0 -1.490600 1.875761 0.134617 16 6 0 -1.036426 2.917631 -0.911461 17 6 0 0.453696 2.618195 -1.034644 18 6 0 3.597989 -1.788069 -0.186384 19 6 0 2.062088 0.037080 -0.196900 20 6 0 3.215354 -0.538775 0.345073 21 6 0 2.955850 1.285628 1.387303 22 6 0 1.761062 -1.674811 -1.573625 23 1 0 -2.713138 -3.094393 -1.124021 24 1 0 -2.766929 -2.093839 2.253531 25 1 0 -2.086829 4.426116 -0.231833 26 1 0 4.844423 -3.392216 -0.071993 27 1 0 5.188673 -2.115448 1.057519 28 1 0 -2.787145 0.764915 -1.188388 29 1 0 -1.149363 0.048682 -0.988081 30 1 0 1.148160 3.063298 0.992531 31 1 0 -2.296102 2.277735 0.762525 32 1 0 -1.568972 2.807625 -1.867020 33 1 0 1.013968 3.492719 -1.372585 34 1 0 0.622899 1.787301 -1.722753 35 1 0 3.059605 2.127796 2.060181 36 1 0 1.183378 -2.166558 -2.353234 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3279940 0.1856433 0.1350107 362 basis functions, 696 primitive gaussians, 362 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2093.7220803758 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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) 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) SCF Done: E(RB+HF-LYP) = -1456.02651541 A.U. after 8 cycles Convg = 0.6451D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000108751 RMS 0.000016685 Step number 29 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.19D+00 RLast= 1.33D-02 DXMaxT set to 5.75D-01 Eigenvalues --- 0.00215 0.00244 0.00289 0.00368 0.00470 Eigenvalues --- 0.00518 0.01282 0.01408 0.02129 0.02189 Eigenvalues --- 0.02230 0.02328 0.02345 0.02405 0.02862 Eigenvalues --- 0.02987 0.03200 0.03230 0.04110 0.04265 Eigenvalues --- 0.04479 0.04870 0.05014 0.05153 0.05418 Eigenvalues --- 0.05478 0.05616 0.05760 0.05996 0.06025 Eigenvalues --- 0.06579 0.06649 0.07030 0.07743 0.08051 Eigenvalues --- 0.09292 0.11565 0.11897 0.13869 0.14240 Eigenvalues --- 0.14448 0.14632 0.15756 0.15903 0.16004 Eigenvalues --- 0.16012 0.16026 0.16091 0.16178 0.16396 Eigenvalues --- 0.17025 0.19375 0.20824 0.21518 0.22029 Eigenvalues --- 0.22177 0.22407 0.23916 0.24131 0.24872 Eigenvalues --- 0.25049 0.25080 0.25310 0.25823 0.27360 Eigenvalues --- 0.27842 0.28658 0.31245 0.33919 0.34072 Eigenvalues --- 0.34215 0.34255 0.34373 0.34527 0.34639 Eigenvalues --- 0.36571 0.39177 0.39823 0.41240 0.42402 Eigenvalues --- 0.43425 0.43920 0.44214 0.49221 0.49703 Eigenvalues --- 0.50440 0.50993 0.51426 0.51624 0.53093 Eigenvalues --- 0.53691 0.54947 0.56274 0.61093 0.61918 Eigenvalues --- 0.62864 0.65770 0.76357 0.77877 0.93250 Eigenvalues --- 0.98657 1.010671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.344 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.32011 -0.12209 -0.28683 -0.00131 0.18435 DIIS coeff's: -0.08699 -0.00724 Cosine: 0.750 > 0.500 Length: 1.346 GDIIS step was calculated using 7 of the last 29 vectors. Iteration 1 RMS(Cart)= 0.00133985 RMS(Int)= 0.00000205 Iteration 2 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000175 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000175 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03374 -0.00000 -0.00002 -0.00001 -0.00003 3.03371 R2 3.03898 -0.00000 -0.00002 0.00000 -0.00002 3.03896 R3 3.07143 0.00005 -0.00003 0.00004 0.00001 3.07143 R4 2.78733 0.00007 0.00005 0.00003 0.00008 2.78741 R5 2.73373 0.00004 0.00003 0.00003 0.00006 2.73379 R6 1.83664 0.00011 0.00012 0.00006 0.00017 1.83681 R7 1.83584 0.00011 0.00014 0.00005 0.00019 1.83603 R8 2.69132 0.00002 0.00013 -0.00000 0.00013 2.69145 R9 1.83345 0.00000 0.00000 0.00000 0.00001 1.83346 R10 2.69190 0.00002 0.00017 0.00003 0.00020 2.69211 R11 2.70993 -0.00002 -0.00006 -0.00003 -0.00009 2.70984 R12 2.56230 -0.00004 0.00019 -0.00014 0.00005 2.56235 R13 1.90741 0.00002 0.00011 -0.00004 0.00007 1.90747 R14 1.90678 0.00001 0.00010 -0.00004 0.00006 1.90684 R15 2.74762 -0.00004 -0.00024 -0.00003 -0.00026 2.74736 R16 2.61976 0.00005 0.00011 0.00003 0.00013 2.61989 R17 2.61814 0.00003 0.00006 0.00001 0.00007 2.61820 R18 2.61676 0.00005 0.00008 0.00004 0.00012 2.61688 R19 2.47208 -0.00002 -0.00005 -0.00001 -0.00006 2.47202 R20 2.54293 0.00000 -0.00006 0.00003 -0.00003 2.54290 R21 2.53328 -0.00001 0.00000 -0.00001 -0.00001 2.53327 R22 2.53640 -0.00001 -0.00003 -0.00001 -0.00004 2.53635 R23 2.52764 0.00001 0.00000 0.00000 0.00000 2.52764 R24 2.87899 -0.00001 -0.00002 -0.00001 -0.00003 2.87895 R25 2.07259 0.00000 0.00001 -0.00000 0.00000 2.07259 R26 2.06772 0.00000 0.00002 -0.00000 0.00001 2.06774 R27 2.90549 -0.00001 -0.00003 0.00000 -0.00003 2.90546 R28 2.07124 0.00000 0.00000 0.00000 0.00001 2.07124 R29 2.91903 -0.00000 0.00000 -0.00000 -0.00000 2.91903 R30 2.07413 0.00001 0.00002 0.00001 0.00003 2.07416 R31 2.88163 0.00000 -0.00005 0.00002 -0.00003 2.88160 R32 2.07767 -0.00000 -0.00003 0.00000 -0.00003 2.07764 R33 2.06396 0.00000 0.00000 0.00000 0.00001 2.06396 R34 2.06362 -0.00000 -0.00000 0.00000 -0.00000 2.06362 R35 2.66551 0.00000 -0.00002 0.00001 -0.00001 2.66550 R36 2.64249 -0.00002 -0.00002 -0.00002 -0.00004 2.64245 R37 2.04648 0.00002 0.00006 0.00001 0.00007 2.04654 R38 2.05566 0.00002 0.00006 0.00000 0.00007 2.05573 A1 1.74535 -0.00001 -0.00001 -0.00000 -0.00001 1.74534 A2 1.77234 -0.00001 -0.00005 -0.00005 -0.00010 1.77223 A3 2.08047 0.00001 -0.00001 0.00005 0.00004 2.08051 A4 1.85584 0.00001 0.00002 0.00001 0.00003 1.85587 A5 1.98879 -0.00000 -0.00001 -0.00005 -0.00006 1.98873 A6 1.98888 0.00000 0.00004 0.00004 0.00009 1.98897 A7 2.08222 0.00005 0.00021 0.00007 0.00028 2.08250 A8 1.95354 0.00002 0.00004 0.00003 0.00006 1.95361 A9 1.91297 0.00000 -0.00003 0.00005 0.00002 1.91299 A10 1.89148 0.00000 -0.00002 0.00000 -0.00002 1.89146 A11 1.93359 -0.00000 -0.00005 0.00003 -0.00003 1.93355 A12 2.05851 -0.00001 -0.00009 -0.00012 -0.00022 2.05829 A13 2.07758 -0.00001 -0.00008 -0.00012 -0.00021 2.07737 A14 2.07693 0.00001 -0.00008 -0.00003 -0.00012 2.07681 A15 2.25013 -0.00001 -0.00009 -0.00002 -0.00010 2.25002 A16 2.18613 0.00002 0.00015 0.00003 0.00019 2.18632 A17 1.84117 -0.00001 -0.00003 0.00000 -0.00003 1.84115 A18 1.80854 -0.00000 -0.00001 -0.00001 -0.00001 1.80853 A19 2.06260 -0.00001 -0.00001 -0.00002 -0.00003 2.06257 A20 1.94904 -0.00001 -0.00005 -0.00000 -0.00006 1.94898 A21 1.87548 -0.00001 -0.00011 -0.00001 -0.00012 1.87536 A22 1.90140 0.00000 -0.00009 0.00001 -0.00008 1.90132 A23 1.90226 0.00001 0.00008 0.00000 0.00008 1.90234 A24 1.91937 0.00001 0.00010 0.00008 0.00018 1.91954 A25 1.93797 -0.00000 0.00003 -0.00008 -0.00005 1.93792 A26 1.92625 -0.00000 -0.00001 -0.00000 -0.00001 1.92623 A27 1.92080 -0.00001 -0.00015 -0.00001 -0.00016 1.92063 A28 1.86111 -0.00000 -0.00007 -0.00004 -0.00010 1.86101 A29 1.89849 0.00000 0.00002 0.00003 0.00005 1.89854 A30 1.99530 0.00001 0.00007 0.00005 0.00012 1.99542 A31 1.84457 0.00000 0.00017 -0.00001 0.00016 1.84473 A32 1.94263 -0.00000 -0.00005 -0.00002 -0.00007 1.94256 A33 1.93771 -0.00001 -0.00014 -0.00003 -0.00017 1.93754 A34 1.84453 0.00001 0.00007 -0.00001 0.00006 1.84459 A35 1.87381 0.00001 0.00017 0.00006 0.00023 1.87404 A36 1.97816 0.00000 0.00012 -0.00004 0.00007 1.97823 A37 1.89206 0.00000 -0.00007 0.00004 -0.00003 1.89204 A38 1.93497 -0.00001 -0.00014 -0.00002 -0.00016 1.93482 A39 1.94967 -0.00001 -0.00009 -0.00001 -0.00010 1.94957 A40 1.86509 0.00001 -0.00008 0.00006 -0.00002 1.86507 A41 1.93662 -0.00000 -0.00002 0.00000 -0.00002 1.93661 A42 1.78194 -0.00000 0.00003 -0.00001 0.00002 1.78196 A43 1.95916 0.00000 0.00006 -0.00003 0.00003 1.95919 A44 1.96435 -0.00000 0.00010 -0.00001 0.00010 1.96444 A45 1.78619 0.00000 -0.00008 0.00000 -0.00008 1.78611 A46 1.96244 -0.00000 0.00002 -0.00003 -0.00001 1.96243 A47 1.92135 0.00000 -0.00004 0.00001 -0.00004 1.92131 A48 1.94878 -0.00000 -0.00000 0.00001 0.00001 1.94878 A49 1.93021 -0.00000 0.00002 -0.00000 0.00002 1.93023 A50 1.91217 0.00000 0.00008 0.00001 0.00009 1.91226 A51 2.07464 -0.00000 -0.00003 0.00002 -0.00001 2.07463 A52 2.13221 0.00000 -0.00000 -0.00001 -0.00001 2.13220 A53 2.07617 0.00000 0.00003 -0.00001 0.00002 2.07620 A54 2.25108 -0.00000 -0.00005 -0.00000 -0.00005 2.25103 A55 1.83153 -0.00001 -0.00001 -0.00000 -0.00002 1.83152 A56 2.20057 0.00001 0.00006 0.00000 0.00007 2.20063 A57 2.30746 -0.00001 0.00002 -0.00001 0.00001 2.30747 A58 1.94658 0.00001 0.00002 0.00000 0.00002 1.94661 A59 2.02911 -0.00000 -0.00004 0.00001 -0.00004 2.02907 A60 1.99667 0.00001 0.00003 0.00000 0.00003 1.99670 A61 2.10176 -0.00001 -0.00009 -0.00000 -0.00009 2.10168 A62 2.18473 0.00000 0.00006 -0.00000 0.00005 2.18479 A63 2.24881 0.00001 0.00002 0.00002 0.00003 2.24884 A64 2.01366 -0.00000 -0.00004 0.00002 -0.00001 2.01365 A65 2.02072 -0.00001 0.00002 -0.00004 -0.00002 2.02070 D1 3.09164 -0.00000 0.00025 -0.00008 0.00017 3.09180 D2 1.18722 -0.00001 0.00024 -0.00008 0.00016 1.18739 D3 -1.01331 -0.00001 0.00023 -0.00013 0.00011 -1.01320 D4 -0.70638 -0.00002 -0.00089 -0.00073 -0.00163 -0.70800 D5 1.13105 -0.00004 -0.00095 -0.00078 -0.00173 1.12932 D6 -2.94645 -0.00003 -0.00088 -0.00076 -0.00164 -2.94809 D7 -2.64746 0.00000 -0.00059 -0.00001 -0.00060 -2.64806 D8 1.81785 0.00001 -0.00057 0.00001 -0.00056 1.81729 D9 -0.38778 0.00001 -0.00061 0.00004 -0.00057 -0.38834 D10 2.88843 0.00001 0.00192 0.00055 0.00246 2.89090 D11 0.80959 0.00000 0.00191 0.00045 0.00236 0.81195 D12 -1.29318 -0.00000 0.00193 0.00045 0.00238 -1.29080 D13 -1.09539 -0.00000 -0.00057 0.00004 -0.00053 -1.09592 D14 -3.03058 0.00000 -0.00051 0.00002 -0.00049 -3.03107 D15 1.10518 -0.00000 -0.00058 -0.00001 -0.00058 1.10460 D16 -2.32840 -0.00000 -0.00078 -0.00004 -0.00082 -2.32922 D17 -0.15516 -0.00000 -0.00083 -0.00001 -0.00084 -0.15600 D18 1.94162 -0.00000 -0.00092 -0.00004 -0.00096 1.94066 D19 1.91412 -0.00000 0.00081 -0.00009 0.00072 1.91485 D20 -0.23755 -0.00000 0.00070 -0.00001 0.00069 -0.23686 D21 -2.30377 0.00000 0.00075 -0.00002 0.00073 -2.30304 D22 -0.20299 -0.00001 -0.00044 -0.00040 -0.00084 -0.20382 D23 2.95803 -0.00001 -0.00037 -0.00041 -0.00077 2.95726 D24 -2.94740 0.00001 0.00037 0.00031 0.00067 -2.94673 D25 0.21361 0.00001 0.00044 0.00030 0.00074 0.21435 D26 1.21403 -0.00001 -0.00024 -0.00042 -0.00066 1.21337 D27 -0.87967 -0.00001 -0.00010 -0.00040 -0.00049 -0.88016 D28 -3.02217 -0.00001 -0.00020 -0.00039 -0.00059 -3.02276 D29 -1.79542 -0.00001 -0.00079 -0.00056 -0.00135 -1.79677 D30 2.39406 -0.00000 -0.00064 -0.00054 -0.00118 2.39289 D31 0.25157 -0.00001 -0.00074 -0.00054 -0.00128 0.25029 D32 0.09590 0.00000 -0.00035 -0.00010 -0.00045 0.09546 D33 -3.04980 -0.00000 -0.00043 -0.00011 -0.00054 -3.05034 D34 3.12562 -0.00000 0.00013 0.00002 0.00015 3.12577 D35 -0.02009 -0.00000 0.00004 0.00001 0.00005 -0.02003 D36 3.05786 -0.00000 0.00035 0.00012 0.00046 3.05832 D37 -0.08997 -0.00000 0.00044 0.00013 0.00057 -0.08940 D38 0.02284 0.00000 -0.00008 0.00000 -0.00008 0.02276 D39 -3.12499 0.00000 0.00001 0.00002 0.00003 -3.12496 D40 -3.13121 -0.00000 -0.00004 0.00000 -0.00004 -3.13125 D41 0.00057 -0.00000 -0.00005 0.00002 -0.00003 0.00054 D42 -0.01453 -0.00000 0.00008 -0.00002 0.00007 -0.01446 D43 3.13365 -0.00000 -0.00002 -0.00003 -0.00005 3.13360 D44 -3.11145 -0.00000 0.00001 0.00006 0.00006 -3.11139 D45 0.01135 -0.00000 -0.00006 0.00006 -0.00000 0.01135 D46 -0.00188 0.00000 0.00000 0.00002 0.00002 -0.00186 D47 -3.14089 -0.00001 -0.00030 0.00014 -0.00017 -3.14106 D48 -3.13870 -0.00000 -0.00007 0.00007 -0.00001 -3.13870 D49 0.00781 0.00000 0.00003 0.00008 0.00011 0.00792 D50 -0.00757 -0.00000 0.00002 -0.00009 -0.00007 -0.00763 D51 3.13143 0.00001 0.00032 -0.00020 0.00012 3.13155 D52 1.15073 -0.00000 0.00082 -0.00021 0.00062 1.15134 D53 -3.05959 0.00000 0.00089 -0.00027 0.00062 -3.05896 D54 -0.90350 -0.00000 0.00074 -0.00029 0.00045 -0.90305 D55 -3.06517 0.00000 0.00070 -0.00015 0.00055 -3.06462 D56 -0.99230 0.00000 0.00077 -0.00022 0.00056 -0.99174 D57 1.16379 -0.00000 0.00062 -0.00024 0.00038 1.16417 D58 -0.92810 0.00000 0.00078 -0.00016 0.00062 -0.92748 D59 1.14478 0.00000 0.00085 -0.00022 0.00062 1.14540 D60 -2.98232 -0.00000 0.00070 -0.00024 0.00045 -2.98187 D61 0.48353 0.00000 0.00061 0.00002 0.00063 0.48416 D62 2.57686 0.00000 0.00057 0.00002 0.00059 2.57745 D63 -1.56904 0.00000 0.00065 0.00002 0.00067 -1.56838 D64 2.61029 -0.00001 0.00042 0.00001 0.00043 2.61072 D65 -1.57956 -0.00001 0.00037 0.00001 0.00039 -1.57918 D66 0.55772 -0.00001 0.00046 0.00001 0.00046 0.55818 D67 -1.58457 -0.00000 0.00065 0.00002 0.00067 -1.58390 D68 0.50875 -0.00000 0.00061 0.00002 0.00063 0.50938 D69 2.64604 0.00000 0.00069 0.00001 0.00070 2.64674 D70 -1.45792 -0.00001 -0.00015 -0.00003 -0.00018 -1.45810 D71 0.52945 0.00000 -0.00026 0.00002 -0.00024 0.52921 D72 2.63709 -0.00000 -0.00010 -0.00001 -0.00010 2.63699 D73 2.69943 0.00000 -0.00009 0.00004 -0.00005 2.69938 D74 -1.59638 0.00001 -0.00020 0.00010 -0.00011 -1.59649 D75 0.51126 0.00001 -0.00004 0.00007 0.00003 0.51129 D76 0.56705 0.00000 0.00002 0.00003 0.00005 0.56710 D77 2.55442 0.00001 -0.00010 0.00009 -0.00001 2.55441 D78 -1.62112 0.00000 0.00007 0.00006 0.00013 -1.62099 D79 1.44805 -0.00000 -0.00032 -0.00003 -0.00035 1.44770 D80 -0.65479 -0.00000 -0.00029 -0.00000 -0.00029 -0.65508 D81 -2.78889 -0.00000 -0.00041 -0.00001 -0.00042 -2.78932 D82 -0.60101 -0.00000 -0.00020 -0.00004 -0.00023 -0.60125 D83 -2.70385 0.00000 -0.00017 -0.00001 -0.00018 -2.70403 D84 1.44523 -0.00000 -0.00029 -0.00002 -0.00031 1.44492 D85 -2.70506 0.00000 -0.00033 0.00001 -0.00032 -2.70538 D86 1.47530 0.00000 -0.00030 0.00004 -0.00027 1.47503 D87 -0.65881 0.00000 -0.00042 0.00002 -0.00040 -0.65921 D88 -0.04035 -0.00000 0.00002 -0.00004 -0.00002 -0.04037 D89 3.11142 -0.00000 0.00003 -0.00006 -0.00003 3.11139 D90 3.12068 -0.00000 0.00009 -0.00004 0.00005 3.12073 D91 -0.01073 -0.00000 0.00010 -0.00006 0.00004 -0.01070 D92 0.01278 0.00000 0.00000 -0.00002 -0.00002 0.01277 D93 -3.13692 0.00000 -0.00000 -0.00000 -0.00001 -3.13692 D94 -3.13276 -0.00000 -0.00008 -0.00003 -0.00011 -3.13287 D95 0.00072 0.00000 -0.00008 -0.00001 -0.00010 0.00062 Item Value Threshold Converged? Maximum Force 0.000109 0.002500 YES RMS Force 0.000017 0.001667 YES Maximum Displacement 0.009481 0.010000 YES RMS Displacement 0.001340 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6054 -DE/DX = 0.0 ! ! R2 R(1,3) 1.6082 -DE/DX = 0.0 ! ! R3 R(1,4) 1.6253 -DE/DX = 0.0 ! ! R4 R(1,7) 1.475 -DE/DX = 0.0001 ! ! R5 R(2,13) 1.4466 -DE/DX = 0.0 ! ! R6 R(3,24) 0.9719 -DE/DX = 0.0001 ! ! R7 R(4,23) 0.9715 -DE/DX = 0.0001 ! ! R8 R(5,16) 1.4242 -DE/DX = 0.0 ! ! R9 R(5,25) 0.9702 -DE/DX = 0.0 ! ! R10 R(6,14) 1.4245 -DE/DX = 0.0 ! ! R11 R(6,15) 1.434 -DE/DX = 0.0 ! ! R12 R(8,18) 1.3559 -DE/DX = 0.0 ! ! R13 R(8,26) 1.0094 -DE/DX = 0.0 ! ! R14 R(8,27) 1.009 -DE/DX = 0.0 ! ! R15 R(9,14) 1.454 -DE/DX = 0.0 ! ! R16 R(9,19) 1.3863 -DE/DX = 0.0 ! ! R17 R(9,21) 1.3855 -DE/DX = 0.0 ! ! R18 R(10,20) 1.3847 -DE/DX = 0.0001 ! ! R19 R(10,21) 1.3082 -DE/DX = 0.0 ! ! R20 R(11,18) 1.3457 -DE/DX = 0.0 ! ! R21 R(11,22) 1.3406 -DE/DX = 0.0 ! ! R22 R(12,19) 1.3422 -DE/DX = 0.0 ! ! R23 R(12,22) 1.3376 -DE/DX = 0.0 ! ! R24 R(13,15) 1.5235 -DE/DX = 0.0 ! ! R25 R(13,28) 1.0968 -DE/DX = 0.0 ! ! R26 R(13,29) 1.0942 -DE/DX = 0.0 ! ! R27 R(14,17) 1.5375 -DE/DX = 0.0 ! ! R28 R(14,30) 1.0961 -DE/DX = 0.0 ! ! R29 R(15,16) 1.5447 -DE/DX = 0.0 ! ! R30 R(15,31) 1.0976 -DE/DX = 0.0 ! ! R31 R(16,17) 1.5249 -DE/DX = 0.0 ! ! R32 R(16,32) 1.0995 -DE/DX = 0.0 ! ! R33 R(17,33) 1.0922 -DE/DX = 0.0 ! ! R34 R(17,34) 1.092 -DE/DX = 0.0 ! ! R35 R(18,20) 1.4105 -DE/DX = 0.0 ! ! R36 R(19,20) 1.3983 -DE/DX = 0.0 ! ! R37 R(21,35) 1.0829 -DE/DX = 0.0 ! ! R38 R(22,36) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,3) 100.0009 -DE/DX = 0.0 ! ! A2 A(2,1,4) 101.5474 -DE/DX = 0.0 ! ! A3 A(2,1,7) 119.2022 -DE/DX = 0.0 ! ! A4 A(3,1,4) 106.3316 -DE/DX = 0.0 ! ! A5 A(3,1,7) 113.9493 -DE/DX = 0.0 ! ! A6 A(4,1,7) 113.9543 -DE/DX = 0.0 ! ! A7 A(1,2,13) 119.3025 -DE/DX = 0.0 ! ! A8 A(1,3,24) 111.9297 -DE/DX = 0.0 ! ! A9 A(1,4,23) 109.6051 -DE/DX = 0.0 ! ! A10 A(16,5,25) 108.3741 -DE/DX = 0.0 ! ! A11 A(14,6,15) 110.7863 -DE/DX = 0.0 ! ! A12 A(18,8,26) 117.9438 -DE/DX = 0.0 ! ! A13 A(18,8,27) 119.0366 -DE/DX = 0.0 ! ! A14 A(26,8,27) 118.9995 -DE/DX = 0.0 ! ! A15 A(14,9,19) 128.9227 -DE/DX = 0.0 ! ! A16 A(14,9,21) 125.2562 -DE/DX = 0.0 ! ! A17 A(19,9,21) 105.4915 -DE/DX = 0.0 ! ! A18 A(20,10,21) 103.622 -DE/DX = 0.0 ! ! A19 A(18,11,22) 118.178 -DE/DX = 0.0 ! ! A20 A(19,12,22) 111.6718 -DE/DX = 0.0 ! ! A21 A(2,13,15) 107.4571 -DE/DX = 0.0 ! ! A22 A(2,13,28) 108.9421 -DE/DX = 0.0 ! ! A23 A(2,13,29) 108.9916 -DE/DX = 0.0 ! ! A24 A(15,13,28) 109.9716 -DE/DX = 0.0 ! ! A25 A(15,13,29) 111.0373 -DE/DX = 0.0 ! ! A26 A(28,13,29) 110.3659 -DE/DX = 0.0 ! ! A27 A(6,14,9) 110.0535 -DE/DX = 0.0 ! ! A28 A(6,14,17) 106.634 -DE/DX = 0.0 ! ! A29 A(6,14,30) 108.7754 -DE/DX = 0.0 ! ! A30 A(9,14,17) 114.3223 -DE/DX = 0.0 ! ! A31 A(9,14,30) 105.6861 -DE/DX = 0.0 ! ! A32 A(17,14,30) 111.3044 -DE/DX = 0.0 ! ! A33 A(6,15,13) 111.0226 -DE/DX = 0.0 ! ! A34 A(6,15,16) 105.6837 -DE/DX = 0.0 ! ! A35 A(6,15,31) 107.3616 -DE/DX = 0.0 ! ! A36 A(13,15,16) 113.3401 -DE/DX = 0.0 ! ! A37 A(13,15,31) 108.4073 -DE/DX = 0.0 ! ! A38 A(16,15,31) 110.8658 -DE/DX = 0.0 ! ! A39 A(5,16,15) 111.7081 -DE/DX = 0.0 ! ! A40 A(5,16,17) 106.8619 -DE/DX = 0.0 ! ! A41 A(5,16,32) 110.9603 -DE/DX = 0.0 ! ! A42 A(15,16,17) 102.0977 -DE/DX = 0.0 ! ! A43 A(15,16,32) 112.2517 -DE/DX = 0.0 ! ! A44 A(17,16,32) 112.5489 -DE/DX = 0.0 ! ! A45 A(14,17,16) 102.341 -DE/DX = 0.0 ! ! A46 A(14,17,33) 112.4398 -DE/DX = 0.0 ! ! A47 A(14,17,34) 110.085 -DE/DX = 0.0 ! ! A48 A(16,17,33) 111.6566 -DE/DX = 0.0 ! ! A49 A(16,17,34) 110.5928 -DE/DX = 0.0 ! ! A50 A(33,17,34) 109.5593 -DE/DX = 0.0 ! ! A51 A(8,18,11) 118.8682 -DE/DX = 0.0 ! ! A52 A(8,18,20) 122.1666 -DE/DX = 0.0 ! ! A53 A(11,18,20) 118.9561 -DE/DX = 0.0 ! ! A54 A(9,19,12) 128.9773 -DE/DX = 0.0 ! ! A55 A(9,19,20) 104.9391 -DE/DX = 0.0 ! ! A56 A(12,19,20) 126.0831 -DE/DX = 0.0 ! ! A57 A(10,20,18) 132.2078 -DE/DX = 0.0 ! ! A58 A(10,20,19) 111.5309 -DE/DX = 0.0 ! ! A59 A(18,20,19) 116.2592 -DE/DX = 0.0 ! ! A60 A(9,21,10) 114.4008 -DE/DX = 0.0 ! ! A61 A(9,21,35) 120.4222 -DE/DX = 0.0 ! ! A62 A(10,21,35) 125.1759 -DE/DX = 0.0 ! ! A63 A(11,22,12) 128.847 -DE/DX = 0.0 ! ! A64 A(11,22,36) 115.3743 -DE/DX = 0.0 ! ! A65 A(12,22,36) 115.7785 -DE/DX = 0.0 ! ! D1 D(3,1,2,13) 177.1377 -DE/DX = 0.0 ! ! D2 D(4,1,2,13) 68.0228 -DE/DX = 0.0 ! ! D3 D(7,1,2,13) -58.0583 -DE/DX = 0.0 ! ! D4 D(2,1,3,24) -40.4725 -DE/DX = 0.0 ! ! D5 D(4,1,3,24) 64.8045 -DE/DX = 0.0 ! ! D6 D(7,1,3,24) -168.8193 -DE/DX = 0.0 ! ! D7 D(2,1,4,23) -151.6883 -DE/DX = 0.0 ! ! D8 D(3,1,4,23) 104.1552 -DE/DX = 0.0 ! ! D9 D(7,1,4,23) -22.2181 -DE/DX = 0.0 ! ! D10 D(1,2,13,15) 165.4951 -DE/DX = 0.0 ! ! D11 D(1,2,13,28) 46.3862 -DE/DX = 0.0 ! ! D12 D(1,2,13,29) -74.0937 -DE/DX = 0.0 ! ! D13 D(25,5,16,15) -62.7615 -DE/DX = 0.0 ! ! D14 D(25,5,16,17) -173.6394 -DE/DX = 0.0 ! ! D15 D(25,5,16,32) 63.3222 -DE/DX = 0.0 ! ! D16 D(15,6,14,9) -133.4073 -DE/DX = 0.0 ! ! D17 D(15,6,14,17) -8.89 -DE/DX = 0.0 ! ! D18 D(15,6,14,30) 111.2467 -DE/DX = 0.0 ! ! D19 D(14,6,15,13) 109.6713 -DE/DX = 0.0 ! ! D20 D(14,6,15,16) -13.6108 -DE/DX = 0.0 ! ! D21 D(14,6,15,31) -131.9961 -DE/DX = 0.0 ! ! D22 D(26,8,18,11) -11.6303 -DE/DX = 0.0 ! ! D23 D(26,8,18,20) 169.4824 -DE/DX = 0.0 ! ! D24 D(27,8,18,11) -168.8739 -DE/DX = 0.0 ! ! D25 D(27,8,18,20) 12.2389 -DE/DX = 0.0 ! ! D26 D(19,9,14,6) 69.559 -DE/DX = 0.0 ! ! D27 D(19,9,14,17) -50.4013 -DE/DX = 0.0 ! ! D28 D(19,9,14,30) -173.1574 -DE/DX = 0.0 ! ! D29 D(21,9,14,6) -102.8699 -DE/DX = 0.0 ! ! D30 D(21,9,14,17) 137.1698 -DE/DX = 0.0 ! ! D31 D(21,9,14,30) 14.4137 -DE/DX = 0.0 ! ! D32 D(14,9,19,12) 5.4949 -DE/DX = 0.0 ! ! D33 D(14,9,19,20) -174.7408 -DE/DX = 0.0 ! ! D34 D(21,9,19,12) 179.0847 -DE/DX = 0.0 ! ! D35 D(21,9,19,20) -1.151 -DE/DX = 0.0 ! ! D36 D(14,9,21,10) 175.2025 -DE/DX = 0.0 ! ! D37 D(14,9,21,35) -5.155 -DE/DX = 0.0 ! ! D38 D(19,9,21,10) 1.3087 -DE/DX = 0.0 ! ! D39 D(19,9,21,35) -179.0489 -DE/DX = 0.0 ! ! D40 D(21,10,20,18) -179.405 -DE/DX = 0.0 ! ! D41 D(21,10,20,19) 0.0326 -DE/DX = 0.0 ! ! D42 D(20,10,21,9) -0.8325 -DE/DX = 0.0 ! ! D43 D(20,10,21,35) 179.5447 -DE/DX = 0.0 ! ! D44 D(22,11,18,8) -178.273 -DE/DX = 0.0 ! ! D45 D(22,11,18,20) 0.6505 -DE/DX = 0.0 ! ! D46 D(18,11,22,12) -0.1077 -DE/DX = 0.0 ! ! D47 D(18,11,22,36) -179.9596 -DE/DX = 0.0 ! ! D48 D(22,12,19,9) -179.8341 -DE/DX = 0.0 ! ! D49 D(22,12,19,20) 0.4476 -DE/DX = 0.0 ! ! D50 D(19,12,22,11) -0.4335 -DE/DX = 0.0 ! ! D51 D(19,12,22,36) 179.4179 -DE/DX = 0.0 ! ! D52 D(2,13,15,6) 65.9318 -DE/DX = 0.0 ! ! D53 D(2,13,15,16) -175.3014 -DE/DX = 0.0 ! ! D54 D(2,13,15,31) -51.7666 -DE/DX = 0.0 ! ! D55 D(28,13,15,6) -175.6214 -DE/DX = 0.0 ! ! D56 D(28,13,15,16) -56.8546 -DE/DX = 0.0 ! ! D57 D(28,13,15,31) 66.6802 -DE/DX = 0.0 ! ! D58 D(29,13,15,6) -53.1759 -DE/DX = 0.0 ! ! D59 D(29,13,15,16) 65.5908 -DE/DX = 0.0 ! ! D60 D(29,13,15,31) -170.8743 -DE/DX = 0.0 ! ! D61 D(6,14,17,16) 27.7043 -DE/DX = 0.0 ! ! D62 D(6,14,17,33) 147.6431 -DE/DX = 0.0 ! ! D63 D(6,14,17,34) -89.8996 -DE/DX = 0.0 ! ! D64 D(9,14,17,16) 149.5589 -DE/DX = 0.0 ! ! D65 D(9,14,17,33) -90.5024 -DE/DX = 0.0 ! ! D66 D(9,14,17,34) 31.955 -DE/DX = 0.0 ! ! D67 D(30,14,17,16) -90.7894 -DE/DX = 0.0 ! ! D68 D(30,14,17,33) 29.1493 -DE/DX = 0.0 ! ! D69 D(30,14,17,34) 151.6066 -DE/DX = 0.0 ! ! D70 D(6,15,16,5) -83.5329 -DE/DX = 0.0 ! ! D71 D(6,15,16,17) 30.335 -DE/DX = 0.0 ! ! D72 D(6,15,16,32) 151.0944 -DE/DX = 0.0 ! ! D73 D(13,15,16,5) 154.666 -DE/DX = 0.0 ! ! D74 D(13,15,16,17) -91.4661 -DE/DX = 0.0 ! ! D75 D(13,15,16,32) 29.2933 -DE/DX = 0.0 ! ! D76 D(31,15,16,5) 32.4895 -DE/DX = 0.0 ! ! D77 D(31,15,16,17) 146.3574 -DE/DX = 0.0 ! ! D78 D(31,15,16,32) -92.8832 -DE/DX = 0.0 ! ! D79 D(5,16,17,14) 82.967 -DE/DX = 0.0 ! ! D80 D(5,16,17,33) -37.5165 -DE/DX = 0.0 ! ! D81 D(5,16,17,34) -159.7919 -DE/DX = 0.0 ! ! D82 D(15,16,17,14) -34.4356 -DE/DX = 0.0 ! ! D83 D(15,16,17,33) -154.9191 -DE/DX = 0.0 ! ! D84 D(15,16,17,34) 82.8055 -DE/DX = 0.0 ! ! D85 D(32,16,17,14) -154.9882 -DE/DX = 0.0 ! ! D86 D(32,16,17,33) 84.5282 -DE/DX = 0.0 ! ! D87 D(32,16,17,34) -37.7471 -DE/DX = 0.0 ! ! D88 D(8,18,20,10) -2.312 -DE/DX = 0.0 ! ! D89 D(8,18,20,19) 178.2714 -DE/DX = 0.0 ! ! D90 D(11,18,20,10) 178.8017 -DE/DX = 0.0 ! ! D91 D(11,18,20,19) -0.615 -DE/DX = 0.0 ! ! D92 D(9,19,20,10) 0.7325 -DE/DX = 0.0 ! ! D93 D(9,19,20,18) -179.732 -DE/DX = 0.0 ! ! D94 D(12,19,20,10) -179.4942 -DE/DX = 0.0 ! ! D95 D(12,19,20,18) 0.0413 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.605387 0.000000 3 O 1.608160 2.461737 0.000000 4 O 1.625329 2.502719 2.588020 0.000000 5 O 6.239481 4.805214 7.166875 6.852472 0.000000 6 O 4.456856 2.880944 5.041176 4.817353 3.048397 7 O 1.474990 2.657717 2.586022 2.600763 6.601814 8 N 8.118110 7.510198 8.425647 7.015415 8.915998 9 N 5.964626 4.627777 6.565103 5.695269 4.385089 10 N 7.426663 6.294586 7.731841 6.879952 6.567644 11 N 6.400759 5.960916 7.029735 5.152037 7.742466 12 N 4.974350 4.157468 5.897966 4.151706 5.383699 13 C 2.635008 1.446630 3.848695 3.096239 3.769512 14 C 5.620586 4.115496 6.327302 5.705589 2.958015 15 C 3.904401 2.395014 4.802478 4.500279 2.458001 16 C 5.165905 3.797279 6.248364 5.584366 1.424188 17 C 5.790384 4.412181 6.822011 5.832697 2.369283 18 C 6.970188 6.299868 7.428411 5.914322 7.683157 19 C 5.662665 4.605075 6.341278 5.030426 5.300705 20 C 6.649280 5.692497 7.111427 5.883558 6.522936 21 C 7.014793 5.694277 7.386740 6.722845 5.374403 22 C 5.429178 4.953175 6.285091 4.252410 6.700414 23 H 2.155245 3.318289 3.112366 0.971484 7.539634 24 H 2.167540 2.491174 0.971906 2.818580 7.066960 25 H 6.130288 4.776638 7.019911 6.946758 0.970221 26 H 8.409153 7.978410 8.694547 7.174479 9.717252 27 H 8.601483 7.888490 8.787119 7.621526 9.101815 28 H 2.780670 2.079834 4.190343 3.393174 3.924784 29 H 2.989376 2.078517 4.246028 2.838675 4.237718 30 H 6.493033 4.928430 7.072701 6.703448 2.944094 31 H 4.008859 2.553195 4.708142 4.951965 2.564516 32 H 5.161401 4.034375 6.438325 5.540867 2.087431 33 H 6.866282 5.483643 7.902419 6.899557 2.484734 34 H 5.552542 4.369685 6.704565 5.325127 3.302993 35 H 7.616872 6.197203 7.902020 7.508353 5.324042 36 H 5.262474 5.059223 6.259362 3.934967 7.095504 6 7 8 9 10 6 O 0.000000 7 O 5.435852 0.000000 8 N 6.560415 9.408301 0.000000 9 N 2.358738 7.091745 4.629216 0.000000 10 N 4.364135 8.726538 3.065431 2.264569 0.000000 11 N 5.549501 7.534276 2.326181 4.044790 3.715795 12 N 3.457115 6.000749 4.173593 2.462561 3.592244 13 C 2.438230 3.275644 7.363257 4.053728 6.023055 14 C 1.424494 6.567736 6.055834 1.453979 3.646099 15 C 1.434032 4.551766 7.557235 3.477658 5.627217 16 C 2.374892 5.597143 7.939819 3.666139 5.930121 17 C 2.376354 6.465746 6.730555 2.513862 4.706224 18 C 5.372843 8.218800 1.355913 3.527944 2.555674 19 C 3.140237 6.822261 3.651824 1.386315 2.300894 20 C 4.240219 7.912082 2.421677 2.208330 1.384729 21 C 3.356246 8.240611 4.277498 1.385458 1.308169 22 C 4.703136 6.456780 3.541991 3.566504 4.026439 23 H 5.708048 2.621786 7.578141 6.535912 7.696277 24 H 4.637413 3.408629 7.758757 6.010711 7.000808 25 H 3.484032 6.333584 9.673183 5.162381 7.352533 26 H 7.324582 9.670886 1.009357 5.508951 4.058830 27 H 6.706391 9.946966 1.009025 4.724909 2.782269 28 H 3.380281 2.886189 8.278307 5.007357 7.038454 29 H 2.665422 3.765640 6.483824 3.595915 5.438838 30 H 2.058049 7.424378 6.599830 2.043801 3.850847 31 H 2.049507 4.511767 8.465484 4.342626 6.412913 32 H 3.304192 5.340992 8.448209 4.480659 6.722973 33 H 3.284781 7.483230 7.170282 3.052406 5.036343 34 H 2.879876 6.226246 6.195688 2.609303 4.643452 35 H 3.611341 8.815506 5.190039 2.147502 2.125171 36 H 5.302973 6.119032 4.381693 4.487919 5.113408 11 12 13 14 15 11 N 0.000000 12 N 2.415695 0.000000 13 C 5.664724 3.500043 0.000000 14 C 5.209269 3.147020 3.354352 0.000000 15 C 6.183917 3.879360 1.523493 2.352769 0.000000 16 C 6.541867 4.136402 2.563550 2.385678 1.544684 17 C 5.509147 3.221792 3.221325 1.537518 2.387189 18 C 1.345659 2.818679 6.053206 4.893614 6.278569 19 C 2.681814 1.342202 4.076778 2.562949 4.014006 20 C 2.374505 2.442879 5.366400 3.636748 5.293418 21 C 4.431091 3.524257 5.317613 2.521734 4.657080 22 C 1.340556 1.337569 4.487580 4.448349 5.108616 23 H 5.606051 4.782107 3.792035 6.547953 5.270787 24 H 6.566452 5.547989 3.901062 5.898270 4.677236 25 H 8.425405 6.039371 3.867566 3.717987 2.644634 26 H 2.503748 4.713316 7.892376 6.904068 8.241771 27 H 3.230151 4.768576 7.798871 6.173610 7.835444 28 H 6.431511 4.271740 1.096768 4.198145 2.159942 29 H 4.657250 2.510456 1.094192 3.232835 2.171430 30 H 6.059021 4.158974 4.257339 1.096052 3.018164 31 H 7.171715 4.927285 2.140503 3.142866 1.097581 32 H 6.820630 4.423540 2.662068 3.350727 2.209313 33 H 6.121173 3.996724 4.271111 2.199742 3.340519 34 H 4.725207 2.437977 3.121093 2.170174 2.815054 35 H 5.510114 4.512423 5.847909 2.786283 4.947291 36 H 2.056753 2.058633 4.573462 5.174500 5.447926 16 17 18 19 20 16 C 0.000000 17 C 1.524893 0.000000 18 C 6.644333 5.479169 0.000000 19 C 4.290567 3.154504 2.385429 0.000000 20 C 5.621677 4.415522 1.410530 1.398344 0.000000 21 C 4.887332 3.728583 3.512328 2.206213 2.117080 22 C 5.418018 4.519912 2.304684 2.217332 2.662132 23 H 6.245077 6.532266 6.512755 5.785194 6.620910 24 H 6.174679 6.586941 6.823406 5.819350 6.469015 25 H 1.959788 3.219837 8.422311 6.039733 7.286707 26 H 8.666214 7.505346 2.034691 4.417812 3.312090 27 H 8.243823 7.014594 2.045665 3.997809 2.624398 28 H 2.788529 3.736487 6.949222 5.002785 6.330964 29 H 2.872194 3.028921 5.153031 3.307495 4.601431 30 H 2.901520 2.188569 5.561229 3.377573 4.203263 31 H 2.190543 3.302593 7.222984 4.993481 6.203478 32 H 1.099454 2.195431 7.116350 4.863108 6.243519 33 H 2.178870 1.092199 5.997580 3.797661 4.904018 34 H 2.165456 1.092020 4.898456 2.731807 4.050600 35 H 5.121715 4.075438 4.546528 3.234277 3.174343 36 H 5.731947 5.016470 3.266319 3.205922 3.749596 21 22 23 24 25 21 C 0.000000 22 C 4.354171 0.000000 23 H 7.591360 4.715487 0.000000 24 H 6.702339 5.943518 3.523047 0.000000 25 H 6.157343 7.336755 7.599100 7.010662 0.000000 26 H 5.251521 3.835557 7.636242 8.063903 10.449599 27 H 4.081859 4.343454 8.255668 8.045030 9.868506 28 H 6.315640 5.175602 3.860554 4.474337 3.848354 29 H 4.901556 3.432763 3.513231 4.208915 4.540119 30 H 2.565872 5.423143 7.570110 6.596522 3.717727 31 H 5.381228 6.127054 5.709005 4.642783 2.376570 32 H 5.777638 5.591730 6.057639 6.514476 2.358289 33 H 4.032262 5.225125 7.572526 7.658559 3.433290 34 H 3.920049 3.647448 5.942943 6.508842 4.065564 35 H 1.082949 5.417618 8.410409 7.197784 6.084520 36 H 5.389885 1.087807 4.189831 6.068979 7.658847 26 27 28 29 30 26 H 0.000000 27 H 1.739092 0.000000 28 H 8.761787 8.772357 0.000000 29 H 6.971690 7.002759 1.798733 0.000000 30 H 7.514601 6.568818 5.052286 4.276604 0.000000 31 H 9.155974 8.683831 2.517103 3.057500 3.540191 32 H 9.098999 8.857502 2.473288 2.925812 3.952873 33 H 7.985378 7.401696 4.682232 4.085246 2.407526 34 H 6.882854 6.618735 3.599892 2.589103 3.045790 35 H 6.180799 4.852153 6.826063 5.597324 2.380895 36 H 4.484367 5.261011 5.071040 3.494655 6.208605 31 32 33 34 35 31 H 0.000000 32 H 2.779210 0.000000 33 H 4.122067 2.717608 0.000000 34 H 3.864932 2.422018 1.784377 0.000000 35 H 5.512712 6.108093 4.222739 4.512656 0.000000 36 H 6.447206 5.705640 5.746111 4.042851 6.437386 36 36 H 0.000000 Framework group C1[X(C10H14N5O6P)] Deg. of freedom 102 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.355254 -1.553026 0.238681 2 8 0 -2.465221 -0.264017 0.590199 3 8 0 -3.573749 -2.152540 1.714831 4 8 0 -2.263908 -2.513665 -0.487838 5 8 0 -1.150881 4.247414 -0.414582 6 8 0 -0.355099 1.657708 0.982872 7 8 0 -4.603508 -1.378470 -0.527471 8 7 0 4.714588 -2.436888 0.226826 9 7 0 1.910654 1.237881 0.479129 10 7 0 3.763146 0.257514 1.336700 11 7 0 2.842501 -2.344750 -1.150823 12 7 0 1.296461 -0.488647 -1.165885 13 6 0 -1.969684 0.568561 -0.484042 14 6 0 0.824617 2.201209 0.398012 15 6 0 -1.490600 1.875761 0.134617 16 6 0 -1.036426 2.917631 -0.911461 17 6 0 0.453696 2.618195 -1.034644 18 6 0 3.597989 -1.788069 -0.186384 19 6 0 2.062088 0.037080 -0.196900 20 6 0 3.215354 -0.538775 0.345073 21 6 0 2.955850 1.285628 1.387303 22 6 0 1.761062 -1.674811 -1.573625 23 1 0 -2.713138 -3.094393 -1.124021 24 1 0 -2.766929 -2.093839 2.253531 25 1 0 -2.086829 4.426116 -0.231833 26 1 0 4.844423 -3.392216 -0.071993 27 1 0 5.188673 -2.115448 1.057519 28 1 0 -2.787145 0.764915 -1.188388 29 1 0 -1.149363 0.048682 -0.988081 30 1 0 1.148160 3.063298 0.992531 31 1 0 -2.296102 2.277735 0.762525 32 1 0 -1.568972 2.807625 -1.867020 33 1 0 1.013968 3.492719 -1.372585 34 1 0 0.622899 1.787301 -1.722753 35 1 0 3.059605 2.127796 2.060181 36 1 0 1.183378 -2.166558 -2.353234 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3279940 0.1856433 0.1350107 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.24329 -19.18783 -19.18776 -19.18474 -19.16500 Alpha occ. eigenvalues -- -19.16482 -19.11034 -14.40283 -14.36241 -14.33408 Alpha occ. eigenvalues -- -14.33331 -14.32491 -10.29650 -10.27798 -10.26295 Alpha occ. eigenvalues -- -10.26055 -10.26044 -10.25431 -10.25209 -10.25113 Alpha occ. eigenvalues -- -10.21556 -10.20247 -6.68874 -4.85275 -4.85260 Alpha occ. eigenvalues -- -4.85052 -1.10043 -1.07078 -1.03921 -1.03733 Alpha occ. eigenvalues -- -1.03660 -1.02658 -0.98064 -0.96115 -0.93854 Alpha occ. eigenvalues -- -0.89984 -0.86347 -0.79987 -0.78344 -0.76619 Alpha occ. eigenvalues -- -0.70806 -0.66905 -0.65488 -0.63543 -0.61656 Alpha occ. eigenvalues -- -0.61202 -0.59790 -0.57014 -0.56911 -0.55290 Alpha occ. eigenvalues -- -0.54408 -0.52293 -0.51660 -0.51406 -0.50401 Alpha occ. eigenvalues -- -0.48506 -0.47955 -0.46157 -0.45715 -0.44903 Alpha occ. eigenvalues -- -0.44137 -0.43913 -0.42554 -0.42181 -0.41502 Alpha occ. eigenvalues -- -0.40163 -0.39663 -0.39058 -0.38378 -0.37330 Alpha occ. eigenvalues -- -0.36664 -0.35870 -0.35459 -0.34571 -0.33847 Alpha occ. eigenvalues -- -0.32518 -0.31612 -0.29782 -0.29618 -0.28936 Alpha occ. eigenvalues -- -0.28805 -0.28646 -0.27393 -0.26700 -0.25299 Alpha occ. eigenvalues -- -0.22350 Alpha virt. eigenvalues -- -0.02363 0.00001 0.03304 0.03530 0.05769 Alpha virt. eigenvalues -- 0.07458 0.08201 0.08378 0.09274 0.09561 Alpha virt. eigenvalues -- 0.10905 0.12449 0.12654 0.13109 0.14075 Alpha virt. eigenvalues -- 0.14718 0.15274 0.15730 0.16017 0.16695 Alpha virt. eigenvalues -- 0.16934 0.17456 0.18328 0.19772 0.20453 Alpha virt. eigenvalues -- 0.21110 0.21951 0.22473 0.24155 0.25203 Alpha virt. eigenvalues -- 0.26064 0.27498 0.27815 0.28514 0.30208 Alpha virt. eigenvalues -- 0.31912 0.32231 0.33751 0.34561 0.35299 Alpha virt. eigenvalues -- 0.36632 0.38332 0.39392 0.41030 0.43888 Alpha virt. eigenvalues -- 0.46496 0.48870 0.50344 0.50483 0.51798 Alpha virt. eigenvalues -- 0.53959 0.54412 0.54897 0.56261 0.56671 Alpha virt. eigenvalues -- 0.58027 0.58223 0.59303 0.59646 0.61050 Alpha virt. eigenvalues -- 0.61545 0.61884 0.62932 0.63402 0.63686 Alpha virt. eigenvalues -- 0.64344 0.66476 0.66910 0.67447 0.68708 Alpha virt. eigenvalues -- 0.69987 0.70416 0.72150 0.73379 0.74385 Alpha virt. eigenvalues -- 0.74909 0.76435 0.77092 0.78113 0.79525 Alpha virt. eigenvalues -- 0.79982 0.80901 0.81656 0.82227 0.83220 Alpha virt. eigenvalues -- 0.83542 0.84476 0.85067 0.86030 0.86350 Alpha virt. eigenvalues -- 0.86842 0.86991 0.87590 0.88422 0.89594 Alpha virt. eigenvalues -- 0.90173 0.91220 0.91980 0.92669 0.92989 Alpha virt. eigenvalues -- 0.93693 0.94286 0.95306 0.97572 0.98081 Alpha virt. eigenvalues -- 0.98309 0.99030 1.00101 1.00721 1.02065 Alpha virt. eigenvalues -- 1.02348 1.03937 1.05690 1.06047 1.07614 Alpha virt. eigenvalues -- 1.08503 1.10423 1.11161 1.12047 1.12866 Alpha virt. eigenvalues -- 1.14834 1.16361 1.17304 1.18369 1.22226 Alpha virt. eigenvalues -- 1.23328 1.23737 1.24056 1.26112 1.26531 Alpha virt. eigenvalues -- 1.28361 1.29876 1.31903 1.32135 1.33444 Alpha virt. eigenvalues -- 1.33979 1.36991 1.37842 1.39421 1.40054 Alpha virt. eigenvalues -- 1.40669 1.41981 1.44299 1.46454 1.47778 Alpha virt. eigenvalues -- 1.49265 1.50753 1.51472 1.53836 1.54508 Alpha virt. eigenvalues -- 1.56020 1.57208 1.58123 1.59578 1.60654 Alpha virt. eigenvalues -- 1.62258 1.65359 1.67268 1.67668 1.70740 Alpha virt. eigenvalues -- 1.72191 1.72484 1.72982 1.74184 1.74746 Alpha virt. eigenvalues -- 1.75204 1.76854 1.77180 1.77982 1.80463 Alpha virt. eigenvalues -- 1.80584 1.82582 1.82709 1.83267 1.84364 Alpha virt. eigenvalues -- 1.86551 1.87039 1.88746 1.90276 1.90769 Alpha virt. eigenvalues -- 1.93535 1.93751 1.95231 1.96568 1.98430 Alpha virt. eigenvalues -- 1.99488 2.00072 2.00689 2.01807 2.04971 Alpha virt. eigenvalues -- 2.07199 2.07630 2.09185 2.11038 2.12976 Alpha virt. eigenvalues -- 2.14070 2.14551 2.15706 2.17440 2.18276 Alpha virt. eigenvalues -- 2.19470 2.20264 2.21608 2.23188 2.23551 Alpha virt. eigenvalues -- 2.25564 2.25871 2.26606 2.29341 2.30155 Alpha virt. eigenvalues -- 2.33277 2.36087 2.36845 2.37239 2.38621 Alpha virt. eigenvalues -- 2.40419 2.41089 2.43061 2.43450 2.45697 Alpha virt. eigenvalues -- 2.47637 2.48528 2.50324 2.51226 2.53619 Alpha virt. eigenvalues -- 2.55375 2.57487 2.58955 2.59672 2.63101 Alpha virt. eigenvalues -- 2.63703 2.64871 2.65239 2.66098 2.67868 Alpha virt. eigenvalues -- 2.68890 2.70796 2.73253 2.74582 2.76015 Alpha virt. eigenvalues -- 2.78707 2.82545 2.83742 2.85266 2.89993 Alpha virt. eigenvalues -- 2.91832 2.92634 2.95622 2.98743 3.03235 Alpha virt. eigenvalues -- 3.04445 3.20028 3.26922 3.44014 3.50721 Alpha virt. eigenvalues -- 3.66081 3.75975 3.79139 3.85106 3.89058 Alpha virt. eigenvalues -- 3.96204 4.00491 4.03728 4.08044 4.14218 Alpha virt. eigenvalues -- 4.19452 4.23686 4.31127 4.33107 4.34300 Alpha virt. eigenvalues -- 4.40310 4.47981 4.51588 4.59524 4.64687 Alpha virt. eigenvalues -- 4.71476 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 P 1.145874 2 O -0.531202 3 O -0.618056 4 O -0.652360 5 O -0.629650 6 O -0.493973 7 O -0.548214 8 N -0.776775 9 N -0.507098 10 N -0.528089 11 N -0.509029 12 N -0.519295 13 C -0.067111 14 C 0.283720 15 C 0.112299 16 C 0.087711 17 C -0.345348 18 C 0.494170 19 C 0.544334 20 C 0.186356 21 C 0.225082 22 C 0.170168 23 H 0.439196 24 H 0.440540 25 H 0.396851 26 H 0.345934 27 H 0.356699 28 H 0.159335 29 H 0.207910 30 H 0.154626 31 H 0.146792 32 H 0.137836 33 H 0.175543 34 H 0.200714 35 H 0.169693 36 H 0.144812 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 P 1.145874 2 O -0.531202 3 O -0.177516 4 O -0.213164 5 O -0.232799 6 O -0.493973 7 O -0.548214 8 N -0.074142 9 N -0.507098 10 N -0.528089 11 N -0.509029 12 N -0.519295 13 C 0.300134 14 C 0.438346 15 C 0.259092 16 C 0.225547 17 C 0.030909 18 C 0.494170 19 C 0.544334 20 C 0.186356 21 C 0.394776 22 C 0.314980 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 H 0.000000 35 H 0.000000 36 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 7818.4503 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8401 Y= 1.1404 Z= 0.1532 Tot= 3.0643 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C10H14N5O6P1\MILO\21-Oct-2006\ 0\\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\dAMP_3651\\0,1\P,-0.1029507709,- 2.6286071543,-2.6089111134\O,0.8396084586,-1.7519118864,-1.6496115793\ O,0.2839602546,-1.9950292254,-4.0354650278\O,-1.5751763902,-2.04972833 68,-2.2358911531\O,3.4678041548,-1.3976183196,2.3575257503\O,1.9421439 607,0.145747063,0.2167062044\O,-0.0083244363,-4.0998011186,-2.56168971 92\N,-3.1960333879,4.2169104285,0.4693084435\N,0.668755939,1.808555158 1,1.3016933534\N,-0.1911642946,3.8773382758,0.9716214435\N,-3.31107224 24,1.8964611841,0.5850561785\N,-1.3973151716,0.494334281,1.0402006417\ C,0.770986586,-1.9481459437,-0.2179967508\C,1.706509417,0.8023379576,1 .4586997765\C,1.9934694959,-1.2762914997,0.3945219479\C,2.1173531271,- 1.5024706936,1.917526916\C,1.3735778904,-0.2965240039,2.481256006\C,-2 .5761891385,3.0225739144,0.6362037596\C,-0.6874009771,1.6329253629,1.0 739588733\C,-1.1911925792,2.9235061434,0.8843244092\C,0.8861049466,3.1 735987318,1.207304444\C,-2.6901465154,0.7256456879,0.7868773891\H,-2.2 429022578,-2.7408085894,-2.3784803356\H,0.3815231121,-1.0291396164,-3. 989207186\H,3.9843357328,-2.0982978149,1.9290720915\H,-4.1489884156,4. 212833788,0.1366511618\H,-2.6354219675,5.0454399666,0.337458509\H,0.78 85372991,-3.0238589972,-0.0048465156\H,-0.153483867,-1.5003015159,0.15 88935724\H,2.6109456555,1.3515217729,1.7445725581\H,2.8872693556,-1.63 97334945,-0.128656937\H,1.6735727029,-2.4572720416,2.2340913718\H,1.71 54714002,-0.0466009099,3.4880067\H,0.2974332576,-0.4814652994,2.496007 6025\H,1.8821155221,3.5801731922,1.3315587454\H,-3.3269033995,-0.15477 77686,0.7347285124\\Version=IA64L-G03RevC.02\State=1-A\HF=-1456.026515 4\RMSD=6.451e-09\RMSF=3.226e-05\Dipole=0.0555089,0.9534028,0.7357945\P G=C01 [X(C10H14N5O6P1)]\\@ A HARD FALL SHOULD MEAN A HIGH BOUNCE IF ONE IS MADE OF THE RIGHT MATERIAL. -- THE CHEMIST ANALYST, MARCH 1950 Job cpu time: 0 days 0 hours 56 minutes 54.7 seconds. File lengths (MBytes): RWF= 97 Int= 0 D2E= 0 Chk= 57 Scr= 1 Normal termination of Gaussian 03 at Sat Oct 21 18:08:43 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-24093.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 28661. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 21-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 ------------------------------------------------- --------- dAMP_3651 --------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 P,0,-0.1029507709,-2.6286071543,-2.6089111134 O,0,0.8396084586,-1.7519118864,-1.6496115793 O,0,0.2839602546,-1.9950292254,-4.0354650278 O,0,-1.5751763902,-2.0497283368,-2.2358911531 O,0,3.4678041548,-1.3976183196,2.3575257503 O,0,1.9421439607,0.145747063,0.2167062044 O,0,-0.0083244363,-4.0998011186,-2.5616897192 N,0,-3.1960333879,4.2169104285,0.4693084435 N,0,0.668755939,1.8085551581,1.3016933534 N,0,-0.1911642946,3.8773382758,0.9716214435 N,0,-3.3110722424,1.8964611841,0.5850561785 N,0,-1.3973151716,0.494334281,1.0402006417 C,0,0.770986586,-1.9481459437,-0.2179967508 C,0,1.706509417,0.8023379576,1.4586997765 C,0,1.9934694959,-1.2762914997,0.3945219479 C,0,2.1173531271,-1.5024706936,1.917526916 C,0,1.3735778904,-0.2965240039,2.481256006 C,0,-2.5761891385,3.0225739144,0.6362037596 C,0,-0.6874009771,1.6329253629,1.0739588733 C,0,-1.1911925792,2.9235061434,0.8843244092 C,0,0.8861049466,3.1735987318,1.207304444 C,0,-2.6901465154,0.7256456879,0.7868773891 H,0,-2.2429022578,-2.7408085894,-2.3784803356 H,0,0.3815231121,-1.0291396164,-3.989207186 H,0,3.9843357328,-2.0982978149,1.9290720915 H,0,-4.1489884156,4.212833788,0.1366511618 H,0,-2.6354219675,5.0454399666,0.337458509 H,0,0.7885372991,-3.0238589972,-0.0048465156 H,0,-0.153483867,-1.5003015159,0.1588935724 H,0,2.6109456555,1.3515217729,1.7445725581 H,0,2.8872693556,-1.6397334945,-0.128656937 H,0,1.6735727029,-2.4572720416,2.2340913718 H,0,1.7154714002,-0.0466009099,3.4880067 H,0,0.2974332576,-0.4814652994,2.4960076025 H,0,1.8821155221,3.5801731922,1.3315587454 H,0,-3.3269033995,-0.1547777686,0.7347285124 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.605387 0.000000 3 O 1.608160 2.461737 0.000000 4 O 1.625329 2.502719 2.588020 0.000000 5 O 6.239481 4.805214 7.166875 6.852472 0.000000 6 O 4.456856 2.880944 5.041176 4.817353 3.048397 7 O 1.474990 2.657717 2.586022 2.600763 6.601814 8 N 8.118110 7.510198 8.425647 7.015415 8.915998 9 N 5.964626 4.627777 6.565103 5.695269 4.385089 10 N 7.426663 6.294586 7.731841 6.879952 6.567644 11 N 6.400759 5.960916 7.029735 5.152037 7.742466 12 N 4.974350 4.157468 5.897966 4.151706 5.383699 13 C 2.635008 1.446630 3.848695 3.096239 3.769512 14 C 5.620586 4.115496 6.327302 5.705589 2.958015 15 C 3.904401 2.395014 4.802478 4.500279 2.458001 16 C 5.165905 3.797279 6.248364 5.584366 1.424188 17 C 5.790384 4.412181 6.822011 5.832697 2.369283 18 C 6.970188 6.299868 7.428411 5.914322 7.683157 19 C 5.662665 4.605075 6.341278 5.030426 5.300705 20 C 6.649280 5.692497 7.111427 5.883558 6.522936 21 C 7.014793 5.694277 7.386740 6.722845 5.374403 22 C 5.429178 4.953175 6.285091 4.252410 6.700414 23 H 2.155245 3.318289 3.112366 0.971484 7.539634 24 H 2.167540 2.491174 0.971906 2.818580 7.066960 25 H 6.130288 4.776638 7.019911 6.946758 0.970221 26 H 8.409153 7.978410 8.694547 7.174479 9.717252 27 H 8.601483 7.888490 8.787119 7.621526 9.101815 28 H 2.780670 2.079834 4.190343 3.393174 3.924784 29 H 2.989376 2.078517 4.246028 2.838675 4.237718 30 H 6.493033 4.928430 7.072701 6.703448 2.944094 31 H 4.008859 2.553195 4.708142 4.951965 2.564516 32 H 5.161401 4.034375 6.438325 5.540867 2.087431 33 H 6.866282 5.483643 7.902419 6.899557 2.484734 34 H 5.552542 4.369685 6.704565 5.325127 3.302993 35 H 7.616872 6.197203 7.902020 7.508353 5.324042 36 H 5.262474 5.059223 6.259362 3.934967 7.095504 6 7 8 9 10 6 O 0.000000 7 O 5.435852 0.000000 8 N 6.560415 9.408301 0.000000 9 N 2.358738 7.091745 4.629216 0.000000 10 N 4.364135 8.726538 3.065431 2.264569 0.000000 11 N 5.549501 7.534276 2.326181 4.044790 3.715795 12 N 3.457115 6.000749 4.173593 2.462561 3.592244 13 C 2.438230 3.275644 7.363257 4.053728 6.023055 14 C 1.424494 6.567736 6.055834 1.453979 3.646099 15 C 1.434032 4.551766 7.557235 3.477658 5.627217 16 C 2.374892 5.597143 7.939819 3.666139 5.930121 17 C 2.376354 6.465746 6.730555 2.513862 4.706224 18 C 5.372843 8.218800 1.355913 3.527944 2.555674 19 C 3.140237 6.822261 3.651824 1.386315 2.300894 20 C 4.240219 7.912082 2.421677 2.208330 1.384729 21 C 3.356246 8.240611 4.277498 1.385458 1.308169 22 C 4.703136 6.456780 3.541991 3.566504 4.026439 23 H 5.708048 2.621786 7.578141 6.535912 7.696277 24 H 4.637413 3.408629 7.758757 6.010711 7.000808 25 H 3.484032 6.333584 9.673183 5.162381 7.352533 26 H 7.324582 9.670886 1.009357 5.508951 4.058830 27 H 6.706391 9.946966 1.009025 4.724909 2.782269 28 H 3.380281 2.886189 8.278307 5.007357 7.038454 29 H 2.665422 3.765640 6.483824 3.595915 5.438838 30 H 2.058049 7.424378 6.599830 2.043801 3.850847 31 H 2.049507 4.511767 8.465484 4.342626 6.412913 32 H 3.304192 5.340992 8.448209 4.480659 6.722973 33 H 3.284781 7.483230 7.170282 3.052406 5.036343 34 H 2.879876 6.226246 6.195688 2.609303 4.643452 35 H 3.611341 8.815506 5.190039 2.147502 2.125171 36 H 5.302973 6.119032 4.381693 4.487919 5.113408 11 12 13 14 15 11 N 0.000000 12 N 2.415695 0.000000 13 C 5.664724 3.500043 0.000000 14 C 5.209269 3.147020 3.354352 0.000000 15 C 6.183917 3.879360 1.523493 2.352769 0.000000 16 C 6.541867 4.136402 2.563550 2.385678 1.544684 17 C 5.509147 3.221792 3.221325 1.537518 2.387189 18 C 1.345659 2.818679 6.053206 4.893614 6.278569 19 C 2.681814 1.342202 4.076778 2.562949 4.014006 20 C 2.374505 2.442879 5.366400 3.636748 5.293418 21 C 4.431091 3.524257 5.317613 2.521734 4.657080 22 C 1.340556 1.337569 4.487580 4.448349 5.108616 23 H 5.606051 4.782107 3.792035 6.547953 5.270787 24 H 6.566452 5.547989 3.901062 5.898270 4.677236 25 H 8.425405 6.039371 3.867566 3.717987 2.644634 26 H 2.503748 4.713316 7.892376 6.904068 8.241771 27 H 3.230151 4.768576 7.798871 6.173610 7.835444 28 H 6.431511 4.271740 1.096768 4.198145 2.159942 29 H 4.657250 2.510456 1.094192 3.232835 2.171430 30 H 6.059021 4.158974 4.257339 1.096052 3.018164 31 H 7.171715 4.927285 2.140503 3.142866 1.097581 32 H 6.820630 4.423540 2.662068 3.350727 2.209313 33 H 6.121173 3.996724 4.271111 2.199742 3.340519 34 H 4.725207 2.437977 3.121093 2.170174 2.815054 35 H 5.510114 4.512423 5.847909 2.786283 4.947291 36 H 2.056753 2.058633 4.573462 5.174500 5.447926 16 17 18 19 20 16 C 0.000000 17 C 1.524893 0.000000 18 C 6.644333 5.479169 0.000000 19 C 4.290567 3.154504 2.385429 0.000000 20 C 5.621677 4.415522 1.410530 1.398344 0.000000 21 C 4.887332 3.728583 3.512328 2.206213 2.117080 22 C 5.418018 4.519912 2.304684 2.217332 2.662132 23 H 6.245077 6.532266 6.512755 5.785194 6.620910 24 H 6.174679 6.586941 6.823406 5.819350 6.469015 25 H 1.959788 3.219837 8.422311 6.039733 7.286707 26 H 8.666214 7.505346 2.034691 4.417812 3.312090 27 H 8.243823 7.014594 2.045665 3.997809 2.624398 28 H 2.788529 3.736487 6.949222 5.002785 6.330964 29 H 2.872194 3.028921 5.153031 3.307495 4.601431 30 H 2.901520 2.188569 5.561229 3.377573 4.203263 31 H 2.190543 3.302593 7.222984 4.993481 6.203478 32 H 1.099454 2.195431 7.116350 4.863108 6.243519 33 H 2.178870 1.092199 5.997580 3.797661 4.904018 34 H 2.165456 1.092020 4.898456 2.731807 4.050600 35 H 5.121715 4.075438 4.546528 3.234277 3.174343 36 H 5.731947 5.016470 3.266319 3.205922 3.749596 21 22 23 24 25 21 C 0.000000 22 C 4.354171 0.000000 23 H 7.591360 4.715487 0.000000 24 H 6.702339 5.943518 3.523047 0.000000 25 H 6.157343 7.336755 7.599100 7.010662 0.000000 26 H 5.251521 3.835557 7.636242 8.063903 10.449599 27 H 4.081859 4.343454 8.255668 8.045030 9.868506 28 H 6.315640 5.175602 3.860554 4.474337 3.848354 29 H 4.901556 3.432763 3.513231 4.208915 4.540119 30 H 2.565872 5.423143 7.570110 6.596522 3.717727 31 H 5.381228 6.127054 5.709005 4.642783 2.376570 32 H 5.777638 5.591730 6.057639 6.514476 2.358289 33 H 4.032262 5.225125 7.572526 7.658559 3.433290 34 H 3.920049 3.647448 5.942943 6.508842 4.065564 35 H 1.082949 5.417618 8.410409 7.197784 6.084520 36 H 5.389885 1.087807 4.189831 6.068979 7.658847 26 27 28 29 30 26 H 0.000000 27 H 1.739092 0.000000 28 H 8.761787 8.772357 0.000000 29 H 6.971690 7.002759 1.798733 0.000000 30 H 7.514601 6.568818 5.052286 4.276604 0.000000 31 H 9.155974 8.683831 2.517103 3.057500 3.540191 32 H 9.098999 8.857502 2.473288 2.925812 3.952873 33 H 7.985378 7.401696 4.682232 4.085246 2.407526 34 H 6.882854 6.618735 3.599892 2.589103 3.045790 35 H 6.180799 4.852153 6.826063 5.597324 2.380895 36 H 4.484367 5.261011 5.071040 3.494655 6.208605 31 32 33 34 35 31 H 0.000000 32 H 2.779210 0.000000 33 H 4.122067 2.717608 0.000000 34 H 3.864932 2.422018 1.784377 0.000000 35 H 5.512712 6.108093 4.222739 4.512656 0.000000 36 H 6.447206 5.705640 5.746111 4.042851 6.437386 36 36 H 0.000000 Framework group C1[X(C10H14N5O6P)] Deg. of freedom 102 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.355254 -1.553026 0.238681 2 8 0 -2.465221 -0.264017 0.590199 3 8 0 -3.573749 -2.152540 1.714831 4 8 0 -2.263908 -2.513665 -0.487838 5 8 0 -1.150881 4.247414 -0.414582 6 8 0 -0.355099 1.657708 0.982872 7 8 0 -4.603508 -1.378470 -0.527471 8 7 0 4.714588 -2.436888 0.226826 9 7 0 1.910654 1.237881 0.479129 10 7 0 3.763146 0.257514 1.336700 11 7 0 2.842501 -2.344750 -1.150823 12 7 0 1.296461 -0.488647 -1.165885 13 6 0 -1.969684 0.568561 -0.484042 14 6 0 0.824617 2.201209 0.398012 15 6 0 -1.490600 1.875761 0.134617 16 6 0 -1.036426 2.917631 -0.911461 17 6 0 0.453696 2.618195 -1.034644 18 6 0 3.597989 -1.788069 -0.186384 19 6 0 2.062088 0.037080 -0.196900 20 6 0 3.215354 -0.538775 0.345073 21 6 0 2.955850 1.285628 1.387303 22 6 0 1.761062 -1.674811 -1.573625 23 1 0 -2.713138 -3.094393 -1.124021 24 1 0 -2.766929 -2.093839 2.253531 25 1 0 -2.086829 4.426116 -0.231833 26 1 0 4.844423 -3.392216 -0.071993 27 1 0 5.188673 -2.115448 1.057519 28 1 0 -2.787145 0.764915 -1.188388 29 1 0 -1.149363 0.048682 -0.988081 30 1 0 1.148160 3.063298 0.992531 31 1 0 -2.296102 2.277735 0.762525 32 1 0 -1.568972 2.807625 -1.867020 33 1 0 1.013968 3.492719 -1.372585 34 1 0 0.622899 1.787301 -1.722753 35 1 0 3.059605 2.127796 2.060181 36 1 0 1.183378 -2.166558 -2.353234 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3279940 0.1856433 0.1350107 278 basis functions, 432 primitive gaussians, 278 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2093.7220803758 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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) 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) SCF Done: E(RPBE+HF-PBE) = -1447.03291467 A.U. after 13 cycles Convg = 0.3052D-08 -V/T = 2.0086 S**2 = 0.0000 NROrb= 278 NOA= 86 NOB= 86 NVA= 192 NVB= 192 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 = 436.9413 Anisotropy = 209.4543 XX= 511.2347 YX= -26.9409 ZX= 109.8446 XY= -22.1615 YY= 384.7962 ZY= -21.8293 XZ= 79.3282 YZ= -41.8461 ZZ= 414.7929 Eigenvalues: 349.6913 384.5550 576.5775 2 O Isotropic = 272.5115 Anisotropy = 116.2911 XX= 277.6390 YX= 43.0160 ZX= 2.7606 XY= 32.4664 YY= 303.6079 ZY= 31.0583 XZ= 34.3342 YZ= 57.6140 ZZ= 236.2877 Eigenvalues: 214.2813 253.2144 350.0389 3 O Isotropic = 264.8771 Anisotropy = 80.2879 XX= 233.9313 YX= 5.8216 ZX= -12.9562 XY= 3.8493 YY= 256.8288 ZY= -26.1389 XZ= -8.9358 YZ= -29.3097 ZZ= 303.8711 Eigenvalues: 232.2329 243.9960 318.4024 4 O Isotropic = 258.5400 Anisotropy = 104.4485 XX= 281.0442 YX= -54.3907 ZX= -29.1437 XY= -43.1249 YY= 259.9164 ZY= 24.4915 XZ= -7.7480 YZ= 15.7522 ZZ= 234.6593 Eigenvalues: 218.6970 228.7506 328.1723 5 O Isotropic = 289.9584 Anisotropy = 95.5314 XX= 330.1035 YX= -28.9845 ZX= -52.6768 XY= 2.3154 YY= 283.3517 ZY= -14.1895 XZ= -39.7599 YZ= 2.1945 ZZ= 256.4202 Eigenvalues: 231.6974 284.5319 353.6461 6 O Isotropic = 265.0742 Anisotropy = 78.7493 XX= 300.1518 YX= -5.3393 ZX= -8.4812 XY= -8.2850 YY= 240.0019 ZY= -80.7355 XZ= -31.9119 YZ= -43.2861 ZZ= 255.0688 Eigenvalues: 182.1492 295.4996 317.5737 7 O Isotropic = 221.9395 Anisotropy = 84.7171 XX= 266.4994 YX= -28.5723 ZX= 25.2519 XY= -17.3421 YY= 204.0732 ZY= 1.4603 XZ= 17.6252 YZ= 7.8160 ZZ= 195.2459 Eigenvalues: 182.5429 204.8580 278.4176 8 N Isotropic = 201.3392 Anisotropy = 65.5288 XX= 228.2569 YX= -34.3251 ZX= -4.6412 XY= -18.7162 YY= 194.3921 ZY= -24.9672 XZ= -3.8926 YZ= -35.1608 ZZ= 181.3687 Eigenvalues: 151.5700 207.4225 245.0251 9 N Isotropic = 119.2248 Anisotropy = 108.2856 XX= 122.3866 YX= 57.0405 ZX= -19.5903 XY= 31.9315 YY= 100.5321 ZY= -39.0295 XZ= -37.0223 YZ= -30.3700 ZZ= 134.7557 Eigenvalues: 63.7377 102.5216 191.4152 10 N Isotropic = 38.7108 Anisotropy = 348.6601 XX= 91.9132 YX= 69.0939 ZX= -98.8799 XY= 67.5947 YY= -50.2554 ZY= -165.9377 XZ= -104.8100 YZ= -161.3441 ZZ= 74.4744 Eigenvalues: -163.0233 8.0047 271.1508 11 N Isotropic = 43.8545 Anisotropy = 352.1976 XX= -0.4745 YX= 92.1813 ZX= -161.4505 XY= 85.6351 YY= 37.6781 ZY= -90.0598 XZ= -160.5905 YZ= -86.2020 ZZ= 94.3599 Eigenvalues: -123.8298 -23.2595 278.6530 12 N Isotropic = 56.4438 Anisotropy = 353.9189 XX= 77.1989 YX= 55.0869 ZX= -138.7804 XY= 70.7492 YY= -0.2763 ZY= -136.5456 XZ= -126.7313 YZ= -145.7460 ZZ= 92.4088 Eigenvalues: -108.6755 -14.3828 292.3898 13 C Isotropic = 145.7029 Anisotropy = 48.1597 XX= 131.2516 YX= 12.2538 ZX= -6.3398 XY= 19.3228 YY= 156.9296 ZY= -16.8700 XZ= -14.2116 YZ= -16.8155 ZZ= 148.9276 Eigenvalues: 123.4806 135.8188 177.8094 14 C Isotropic = 123.9016 Anisotropy = 48.2714 XX= 147.6096 YX= 0.5303 ZX= -15.4168 XY= 7.1104 YY= 104.4893 ZY= -16.1874 XZ= -12.0036 YZ= -24.8441 ZZ= 119.6060 Eigenvalues: 89.7715 125.8508 156.0826 15 C Isotropic = 123.7676 Anisotropy = 28.1840 XX= 129.9969 YX= -3.8469 ZX= 8.6732 XY= 7.3977 YY= 119.6662 ZY= -16.8863 XZ= 15.8118 YZ= -15.0984 ZZ= 121.6397 Eigenvalues: 101.1789 127.5671 142.5570 16 C Isotropic = 137.0943 Anisotropy = 27.2302 XX= 130.9870 YX= -0.1042 ZX= -1.2648 XY= -7.8702 YY= 154.5666 ZY= -5.4190 XZ= -6.5447 YZ= 2.4053 ZZ= 125.7293 Eigenvalues: 123.3138 132.7213 155.2478 17 C Isotropic = 171.9002 Anisotropy = 30.9818 XX= 190.2515 YX= -5.0338 ZX= -1.2801 XY= -10.8688 YY= 156.2732 ZY= -3.7908 XZ= 3.4123 YZ= -17.2814 ZZ= 169.1758 Eigenvalues: 149.3415 173.8044 192.5547 18 C Isotropic = 70.7367 Anisotropy = 132.3651 XX= 63.2646 YX= 48.6250 ZX= -45.3323 XY= 27.0431 YY= 56.3698 ZY= -46.3174 XZ= -57.4300 YZ= -29.7337 ZZ= 92.5756 Eigenvalues: 19.7746 33.4553 158.9801 19 C Isotropic = 74.3194 Anisotropy = 115.6047 XX= 86.1810 YX= 21.0439 ZX= -37.8834 XY= 38.7405 YY= 41.9704 ZY= -42.4750 XZ= -22.8613 YZ= -57.1429 ZZ= 94.8069 Eigenvalues: 10.3761 61.1930 151.3892 20 C Isotropic = 98.2069 Anisotropy = 92.4953 XX= 97.9939 YX= 17.0904 ZX= -38.5808 XY= 26.0271 YY= 86.6225 ZY= -29.3010 XZ= -33.6397 YZ= -32.5473 ZZ= 110.0042 Eigenvalues: 64.2204 70.5298 159.8704 21 C Isotropic = 81.3176 Anisotropy = 70.0503 XX= 91.7512 YX= -4.6361 ZX= -32.3901 XY= -15.7980 YY= 86.5957 ZY= -41.9305 XZ= -42.3799 YZ= -39.8031 ZZ= 65.6059 Eigenvalues: 16.3956 99.5395 128.0178 22 C Isotropic = 70.5323 Anisotropy = 119.2172 XX= 72.0940 YX= 2.3421 ZX= -61.9917 XY= 6.9576 YY= 70.4307 ZY= -45.7107 XZ= -60.2368 YZ= -49.3121 ZZ= 69.0720 Eigenvalues: -4.9647 66.5511 150.0104 23 H Isotropic = 29.3425 Anisotropy = 17.5524 XX= 25.4070 YX= 2.3324 ZX= 2.4546 XY= 2.3661 YY= 32.3817 ZY= 9.1905 XZ= 1.3119 YZ= 8.9948 ZZ= 30.2388 Eigenvalues: 22.1463 24.8372 41.0441 24 H Isotropic = 29.2236 Anisotropy = 15.1793 XX= 30.4915 YX= 0.8503 ZX= 7.3142 XY= 1.3922 YY= 23.3338 ZY= -3.1491 XZ= 6.1853 YZ= -3.2792 ZZ= 33.8453 Eigenvalues: 21.1352 27.1923 39.3431 25 H Isotropic = 32.4552 Anisotropy = 19.0132 XX= 40.2812 YX= -6.6168 ZX= -3.1841 XY= -6.4340 YY= 33.0990 ZY= 2.7973 XZ= -4.6025 YZ= 2.0332 ZZ= 23.9855 Eigenvalues: 22.9918 29.2432 45.1307 26 H Isotropic = 27.6416 Anisotropy = 15.1678 XX= 24.5587 YX= -5.6701 ZX= -0.4288 XY= -4.8231 YY= 35.1165 ZY= 3.8907 XZ= 0.9239 YZ= 1.9582 ZZ= 23.2497 Eigenvalues: 21.2490 23.9223 37.7535 27 H Isotropic = 26.8939 Anisotropy = 13.5341 XX= 27.4031 YX= -1.7276 ZX= 7.6489 XY= -2.0899 YY= 24.9900 ZY= 3.0788 XZ= 8.2262 YZ= 3.5706 ZZ= 28.2886 Eigenvalues: 17.9599 26.8052 35.9166 28 H Isotropic = 28.1795 Anisotropy = 5.4392 XX= 27.9225 YX= 3.3444 ZX= 2.6209 XY= 3.2181 YY= 28.9128 ZY= -3.4896 XZ= 3.6710 YZ= -2.6911 ZZ= 27.7031 Eigenvalues: 21.8092 30.9236 31.8056 29 H Isotropic = 26.5627 Anisotropy = 7.8356 XX= 29.7562 YX= 0.6431 ZX= -2.9172 XY= 2.4975 YY= 27.3096 ZY= 1.1309 XZ= -5.5876 YZ= 3.6138 ZZ= 22.6223 Eigenvalues: 19.6089 28.2928 31.7865 30 H Isotropic = 25.7435 Anisotropy = 8.6794 XX= 26.6112 YX= 1.2083 ZX= 4.0163 XY= 1.0955 YY= 27.4151 ZY= 4.2132 XZ= 4.0808 YZ= 2.6536 ZZ= 23.2042 Eigenvalues: 19.7856 25.9152 31.5297 31 H Isotropic = 27.9013 Anisotropy = 7.1415 XX= 31.5953 YX= -1.4675 ZX= -2.3641 XY= -1.4007 YY= 27.6151 ZY= 1.6357 XZ= -1.4230 YZ= 1.0203 ZZ= 24.4935 Eigenvalues: 23.7670 27.2746 32.6623 32 H Isotropic = 27.8970 Anisotropy = 6.7777 XX= 25.8545 YX= -0.1667 ZX= 4.0190 XY= -0.3343 YY= 28.1872 ZY= 1.1867 XZ= 4.4818 YZ= -0.4015 ZZ= 29.6494 Eigenvalues: 23.0622 28.2134 32.4155 33 H Isotropic = 29.6955 Anisotropy = 10.2667 XX= 29.5137 YX= 3.9712 ZX= -2.1642 XY= 1.9511 YY= 31.7011 ZY= -3.8001 XZ= -2.1446 YZ= -5.1088 ZZ= 27.8718 Eigenvalues: 24.9289 27.6177 36.5400 34 H Isotropic = 27.9161 Anisotropy = 9.2469 XX= 24.2733 YX= -3.4216 ZX= -1.3467 XY= -5.2724 YY= 30.2170 ZY= 3.5875 XZ= 0.8063 YZ= 2.2809 ZZ= 29.2580 Eigenvalues: 21.7908 27.8769 34.0807 35 H Isotropic = 24.4978 Anisotropy = 5.7388 XX= 24.7403 YX= -0.8642 ZX= 2.5431 XY= 0.7389 YY= 24.5317 ZY= 3.2204 XZ= 3.6174 YZ= 1.5835 ZZ= 24.2213 Eigenvalues: 20.4987 24.6709 28.3236 36 H Isotropic = 23.1694 Anisotropy = 5.4574 XX= 23.7014 YX= -1.7957 ZX= 2.4703 XY= -1.7251 YY= 23.8537 ZY= 3.7823 XZ= 2.3850 YZ= 3.7799 ZZ= 21.9533 Eigenvalues: 17.5455 25.1551 26.8077 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -76.91634 -19.14962 -19.14361 -19.14145 -19.13629 Alpha occ. eigenvalues -- -19.12200 -19.06199 -14.40232 -14.34809 -14.33108 Alpha occ. eigenvalues -- -14.32712 -14.31869 -10.29096 -10.27665 -10.26182 Alpha occ. eigenvalues -- -10.25915 -10.25048 -10.25020 -10.24410 -10.24010 Alpha occ. eigenvalues -- -10.21686 -10.19268 -6.70986 -4.84239 -4.84224 Alpha occ. eigenvalues -- -4.84120 -1.12323 -1.11045 -1.08390 -1.06109 Alpha occ. eigenvalues -- -1.05724 -1.05277 -1.03147 -0.98023 -0.97977 Alpha occ. eigenvalues -- -0.94163 -0.90629 -0.82756 -0.81513 -0.80047 Alpha occ. eigenvalues -- -0.73367 -0.69743 -0.68565 -0.65733 -0.63171 Alpha occ. eigenvalues -- -0.62645 -0.62076 -0.59562 -0.57226 -0.56750 Alpha occ. eigenvalues -- -0.56376 -0.54151 -0.53431 -0.52574 -0.52450 Alpha occ. eigenvalues -- -0.50240 -0.49739 -0.48017 -0.47528 -0.46513 Alpha occ. eigenvalues -- -0.45335 -0.44480 -0.43799 -0.43376 -0.41763 Alpha occ. eigenvalues -- -0.41269 -0.40646 -0.39150 -0.38190 -0.37806 Alpha occ. eigenvalues -- -0.36828 -0.36016 -0.35358 -0.34254 -0.33437 Alpha occ. eigenvalues -- -0.32602 -0.31607 -0.30554 -0.29183 -0.29093 Alpha occ. eigenvalues -- -0.28778 -0.28353 -0.28311 -0.27245 -0.25716 Alpha occ. eigenvalues -- -0.23399 Alpha virt. eigenvalues -- -0.01800 0.00822 0.04571 0.07137 0.09695 Alpha virt. eigenvalues -- 0.10944 0.11647 0.11959 0.12100 0.12796 Alpha virt. eigenvalues -- 0.13710 0.15289 0.15533 0.16556 0.17191 Alpha virt. eigenvalues -- 0.17470 0.18372 0.18543 0.19091 0.19926 Alpha virt. eigenvalues -- 0.20144 0.20249 0.21968 0.22481 0.23670 Alpha virt. eigenvalues -- 0.23981 0.25556 0.25774 0.26979 0.27662 Alpha virt. eigenvalues -- 0.28759 0.30477 0.30932 0.32129 0.34201 Alpha virt. eigenvalues -- 0.35885 0.38630 0.40218 0.41669 0.45698 Alpha virt. eigenvalues -- 0.46658 0.49726 0.53882 0.54918 0.55259 Alpha virt. eigenvalues -- 0.55992 0.63041 0.65727 0.67156 0.68397 Alpha virt. eigenvalues -- 0.69902 0.70496 0.70844 0.72407 0.74164 Alpha virt. eigenvalues -- 0.74523 0.75420 0.76082 0.77216 0.78043 Alpha virt. eigenvalues -- 0.79360 0.79908 0.81295 0.82423 0.83509 Alpha virt. eigenvalues -- 0.84537 0.85130 0.87002 0.87272 0.88549 Alpha virt. eigenvalues -- 0.89502 0.91012 0.92551 0.93438 0.93918 Alpha virt. eigenvalues -- 0.96036 0.97725 0.99873 1.00693 1.02547 Alpha virt. eigenvalues -- 1.03940 1.05186 1.05571 1.06895 1.07356 Alpha virt. eigenvalues -- 1.08114 1.09123 1.09691 1.11064 1.11565 Alpha virt. eigenvalues -- 1.12279 1.13743 1.14703 1.17563 1.18351 Alpha virt. eigenvalues -- 1.21103 1.22978 1.25187 1.27951 1.28641 Alpha virt. eigenvalues -- 1.31938 1.35523 1.38849 1.39721 1.41064 Alpha virt. eigenvalues -- 1.43070 1.45731 1.47346 1.48822 1.49423 Alpha virt. eigenvalues -- 1.52470 1.55680 1.56376 1.56829 1.58673 Alpha virt. eigenvalues -- 1.60184 1.60647 1.62543 1.63303 1.63465 Alpha virt. eigenvalues -- 1.65796 1.66526 1.68157 1.69540 1.71753 Alpha virt. eigenvalues -- 1.72652 1.74439 1.75662 1.79331 1.86299 Alpha virt. eigenvalues -- 1.86851 1.93037 1.95145 1.96620 1.98826 Alpha virt. eigenvalues -- 1.98951 2.02560 2.05491 2.07370 2.08572 Alpha virt. eigenvalues -- 2.09510 2.09931 2.11975 2.12166 2.15451 Alpha virt. eigenvalues -- 2.17234 2.17454 2.19531 2.19986 2.21286 Alpha virt. eigenvalues -- 2.22582 2.24317 2.26711 2.30752 2.35196 Alpha virt. eigenvalues -- 2.37989 2.39383 2.40336 2.42726 2.44070 Alpha virt. eigenvalues -- 2.46043 2.47573 2.48929 2.51896 2.55336 Alpha virt. eigenvalues -- 2.59204 2.62463 2.62782 2.64875 2.66556 Alpha virt. eigenvalues -- 2.71169 2.73186 2.73718 2.74785 2.75350 Alpha virt. eigenvalues -- 2.76381 2.78429 2.81415 2.84433 2.87282 Alpha virt. eigenvalues -- 2.89569 2.92207 2.93006 3.01730 3.08832 Alpha virt. eigenvalues -- 3.15380 3.19733 3.24717 3.30143 3.33272 Alpha virt. eigenvalues -- 3.46289 3.55883 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 P 1.187871 2 O -0.580238 3 O -0.498509 4 O -0.515421 5 O -0.470594 6 O -0.506954 7 O -0.508884 8 N -0.613307 9 N -0.839436 10 N -0.609091 11 N -0.642122 12 N -0.646146 13 C -0.031635 14 C 0.343657 15 C 0.039921 16 C 0.016814 17 C -0.337270 18 C 0.621773 19 C 0.712835 20 C 0.138780 21 C 0.407042 22 C 0.296115 23 H 0.293689 24 H 0.294952 25 H 0.257033 26 H 0.251741 27 H 0.256355 28 H 0.158056 29 H 0.210241 30 H 0.190633 31 H 0.187811 32 H 0.157087 33 H 0.196407 34 H 0.216375 35 H 0.186573 36 H 0.177846 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 P 1.187871 2 O -0.580238 3 O -0.203557 4 O -0.221732 5 O -0.213562 6 O -0.506954 7 O -0.508884 8 N -0.105211 9 N -0.839436 10 N -0.609091 11 N -0.642122 12 N -0.646146 13 C 0.336663 14 C 0.534290 15 C 0.227732 16 C 0.173901 17 C 0.075511 18 C 0.621773 19 C 0.712835 20 C 0.138780 21 C 0.593615 22 C 0.473961 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 H 0.000000 35 H 0.000000 36 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 7816.6032 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8389 Y= 0.9913 Z= -0.1020 Tot= 3.0087 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C10H14N5O6P1\MILO\21-Oct-2006\0 \\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\dAMP_3651\\0,1\P, 0,-0.1029507709,-2.6286071543,-2.6089111134\O,0,0.8396084586,-1.751911 8864,-1.6496115793\O,0,0.2839602546,-1.9950292254,-4.0354650278\O,0,-1 .5751763902,-2.0497283368,-2.2358911531\O,0,3.4678041548,-1.3976183196 ,2.3575257503\O,0,1.9421439607,0.145747063,0.2167062044\O,0,-0.0083244 363,-4.0998011186,-2.5616897192\N,0,-3.1960333879,4.2169104285,0.46930 84435\N,0,0.668755939,1.8085551581,1.3016933534\N,0,-0.1911642946,3.87 73382758,0.9716214435\N,0,-3.3110722424,1.8964611841,0.5850561785\N,0, -1.3973151716,0.494334281,1.0402006417\C,0,0.770986586,-1.9481459437,- 0.2179967508\C,0,1.706509417,0.8023379576,1.4586997765\C,0,1.993469495 9,-1.2762914997,0.3945219479\C,0,2.1173531271,-1.5024706936,1.91752691 6\C,0,1.3735778904,-0.2965240039,2.481256006\C,0,-2.5761891385,3.02257 39144,0.6362037596\C,0,-0.6874009771,1.6329253629,1.0739588733\C,0,-1. 1911925792,2.9235061434,0.8843244092\C,0,0.8861049466,3.1735987318,1.2 07304444\C,0,-2.6901465154,0.7256456879,0.7868773891\H,0,-2.2429022578 ,-2.7408085894,-2.3784803356\H,0,0.3815231121,-1.0291396164,-3.9892071 86\H,0,3.9843357328,-2.0982978149,1.9290720915\H,0,-4.1489884156,4.212 833788,0.1366511618\H,0,-2.6354219675,5.0454399666,0.337458509\H,0,0.7 885372991,-3.0238589972,-0.0048465156\H,0,-0.153483867,-1.5003015159,0 .1588935724\H,0,2.6109456555,1.3515217729,1.7445725581\H,0,2.887269355 6,-1.6397334945,-0.128656937\H,0,1.6735727029,-2.4572720416,2.23409137 18\H,0,1.7154714002,-0.0466009099,3.4880067\H,0,0.2974332576,-0.481465 2994,2.4960076025\H,0,1.8821155221,3.5801731922,1.3315587454\H,0,-3.32 69033995,-0.1547777686,0.7347285124\\Version=IA64L-G03RevC.02\State=1- A\HF=-1447.0329147\RMSD=3.052e-09\Dipole=-0.0446964,0.9021521,0.765069 1\PG=C01 [X(C10H14N5O6P1)]\\@ OPTIMIST - A PESSIMIST WHO LACKS EXPERIENCE Job cpu time: 0 days 0 hours 1 minutes 44.0 seconds. File lengths (MBytes): RWF= 58 Int= 0 D2E= 0 Chk= 57 Scr= 1 Normal termination of Gaussian 03 at Sat Oct 21 18:10:30 2006.