Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/484768/Gau-2425.inp" -scrdir="/scratch/webmo-13362/484768/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2426. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 9-May-2020 ****************************************** %NProcShared=2 Will use up to 2 processors via shared memory. --------------------------------------- #N B3LYP/6-31G(d) OPT Geom=Connectivity --------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------- C10H14O6N5P ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 O 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 N 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 N 8 B8 7 A7 6 D6 0 C 9 B9 8 A8 7 D7 0 N 10 B10 9 A9 8 D8 0 C 11 B11 10 A10 9 D9 0 N 12 B12 11 A11 10 D10 0 H 13 B13 12 A12 11 D11 0 H 13 B14 12 A13 11 D12 0 C 8 B15 7 A14 6 D13 0 N 16 B16 8 A15 7 D14 0 C 7 B17 6 A16 5 D15 0 H 18 B18 7 A17 6 D16 0 H 10 B19 9 A18 8 D17 0 C 6 B20 5 A19 4 D18 0 C 4 B21 5 A20 6 D19 0 O 22 B22 4 A21 5 D20 0 H 23 B23 22 A22 4 D21 0 H 22 B24 23 A23 24 D22 0 H 21 B25 22 A24 23 D23 0 H 21 B26 22 A25 23 D24 0 H 6 B27 5 A26 4 D25 0 H 4 B28 5 A27 6 D26 0 H 3 B29 2 A28 1 D27 0 H 3 B30 2 A29 1 D28 0 O 1 B31 2 A30 3 D29 0 H 32 B32 1 A31 2 D30 0 O 1 B33 2 A32 3 D31 0 H 34 B34 1 A33 2 D32 0 O 1 B35 2 A34 3 D33 0 Variables: B1 1.60317 B2 1.44158 B3 1.52403 B4 1.43852 B5 1.41992 B6 1.46336 B7 1.37995 B8 1.33986 B9 1.33751 B10 1.34262 B11 1.3453 B12 1.36123 B13 1.01005 B14 1.01059 B15 1.39902 B16 1.38477 B17 1.38503 B18 1.07948 B19 1.0881 B20 1.5445 B21 1.54185 B22 1.41612 B23 0.9714 B24 1.09396 B25 1.09481 B26 1.09157 B27 1.09523 B28 1.09418 B29 1.09554 B30 1.09584 B31 1.62083 B32 0.97164 B33 1.62152 B34 0.97153 B35 1.47383 A1 121.64981 A2 108.00961 A3 112.50212 A4 110.92898 A5 109.61688 A6 125.0541 A7 127.87361 A8 111.10602 A9 128.76145 A10 118.45546 A11 118.6567 A12 118.18396 A13 116.80002 A14 105.07896 A15 111.17352 A16 128.93877 A17 120.59077 A18 115.9407 A19 106.79191 A20 104.43985 A21 111.95605 A22 108.23783 A23 105.48081 A24 110.81114 A25 112.07654 A26 108.97847 A27 106.67106 A28 109.28471 A29 109.07681 A30 103.25765 A31 110.36727 A32 103.56026 A33 109.37522 A34 114.24279 D1 -176.94772 D2 58.83456 D3 97.27267 D4 -119.06347 D5 -162.85636 D6 -0.01236 D7 179.29335 D8 0.55975 D9 0.06985 D10 177.90427 D11 164.57568 D12 14.97088 D13 -179.97842 D14 -0.49239 D15 16.5001 D16 -1.33221 D17 -179.68592 D18 4.74002 D19 -25.74054 D20 -85.82832 D21 48.57116 D22 171.38804 D23 -154.10194 D24 -33.076 D25 125.42101 D26 -143.4084 D27 -55.15018 D28 63.84231 D29 55.11784 D30 118.91871 D31 -50.52526 D32 -123.4427 D33 -177.68024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6032 estimate D2E/DX2 ! ! R2 R(1,32) 1.6208 estimate D2E/DX2 ! ! R3 R(1,34) 1.6215 estimate D2E/DX2 ! ! R4 R(1,36) 1.4738 estimate D2E/DX2 ! ! R5 R(2,3) 1.4416 estimate D2E/DX2 ! ! R6 R(3,4) 1.524 estimate D2E/DX2 ! ! R7 R(3,30) 1.0955 estimate D2E/DX2 ! ! R8 R(3,31) 1.0958 estimate D2E/DX2 ! ! R9 R(4,5) 1.4385 estimate D2E/DX2 ! ! R10 R(4,22) 1.5419 estimate D2E/DX2 ! ! R11 R(4,29) 1.0942 estimate D2E/DX2 ! ! R12 R(5,6) 1.4199 estimate D2E/DX2 ! ! R13 R(6,7) 1.4634 estimate D2E/DX2 ! ! R14 R(6,21) 1.5445 estimate D2E/DX2 ! ! R15 R(6,28) 1.0952 estimate D2E/DX2 ! ! R16 R(7,8) 1.38 estimate D2E/DX2 ! ! R17 R(7,18) 1.385 estimate D2E/DX2 ! ! R18 R(8,9) 1.3399 estimate D2E/DX2 ! ! R19 R(8,16) 1.399 estimate D2E/DX2 ! ! R20 R(9,10) 1.3375 estimate D2E/DX2 ! ! R21 R(10,11) 1.3426 estimate D2E/DX2 ! ! R22 R(10,20) 1.0881 estimate D2E/DX2 ! ! R23 R(11,12) 1.3453 estimate D2E/DX2 ! ! R24 R(12,13) 1.3612 estimate D2E/DX2 ! ! R25 R(12,16) 1.4097 estimate D2E/DX2 ! ! R26 R(13,14) 1.0101 estimate D2E/DX2 ! ! R27 R(13,15) 1.0106 estimate D2E/DX2 ! ! R28 R(16,17) 1.3848 estimate D2E/DX2 ! ! R29 R(17,18) 1.312 estimate D2E/DX2 ! ! R30 R(18,19) 1.0795 estimate D2E/DX2 ! ! R31 R(21,22) 1.5397 estimate D2E/DX2 ! ! R32 R(21,26) 1.0948 estimate D2E/DX2 ! ! R33 R(21,27) 1.0916 estimate D2E/DX2 ! ! R34 R(22,23) 1.4161 estimate D2E/DX2 ! ! R35 R(22,25) 1.094 estimate D2E/DX2 ! ! R36 R(23,24) 0.9714 estimate D2E/DX2 ! ! R37 R(32,33) 0.9716 estimate D2E/DX2 ! ! R38 R(34,35) 0.9715 estimate D2E/DX2 ! ! A1 A(2,1,32) 103.2576 estimate D2E/DX2 ! ! A2 A(2,1,34) 103.5603 estimate D2E/DX2 ! ! A3 A(2,1,36) 114.2428 estimate D2E/DX2 ! ! A4 A(32,1,34) 101.6171 estimate D2E/DX2 ! ! A5 A(32,1,36) 116.2602 estimate D2E/DX2 ! ! A6 A(34,1,36) 116.0456 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.6498 estimate D2E/DX2 ! ! A8 A(2,3,4) 108.0096 estimate D2E/DX2 ! ! A9 A(2,3,30) 109.2847 estimate D2E/DX2 ! ! A10 A(2,3,31) 109.0768 estimate D2E/DX2 ! ! A11 A(4,3,30) 111.7697 estimate D2E/DX2 ! ! A12 A(4,3,31) 109.7285 estimate D2E/DX2 ! ! A13 A(30,3,31) 108.9311 estimate D2E/DX2 ! ! A14 A(3,4,5) 112.5021 estimate D2E/DX2 ! ! A15 A(3,4,22) 113.0799 estimate D2E/DX2 ! ! A16 A(3,4,29) 108.8797 estimate D2E/DX2 ! ! A17 A(5,4,22) 104.4398 estimate D2E/DX2 ! ! A18 A(5,4,29) 106.6711 estimate D2E/DX2 ! ! A19 A(22,4,29) 111.0535 estimate D2E/DX2 ! ! A20 A(4,5,6) 110.929 estimate D2E/DX2 ! ! A21 A(5,6,7) 109.6169 estimate D2E/DX2 ! ! A22 A(5,6,21) 106.7919 estimate D2E/DX2 ! ! A23 A(5,6,28) 108.9785 estimate D2E/DX2 ! ! A24 A(7,6,21) 113.8735 estimate D2E/DX2 ! ! A25 A(7,6,28) 105.9331 estimate D2E/DX2 ! ! A26 A(21,6,28) 111.5919 estimate D2E/DX2 ! ! A27 A(6,7,8) 125.0541 estimate D2E/DX2 ! ! A28 A(6,7,18) 128.9388 estimate D2E/DX2 ! ! A29 A(8,7,18) 106.0047 estimate D2E/DX2 ! ! A30 A(7,8,9) 127.8736 estimate D2E/DX2 ! ! A31 A(7,8,16) 105.079 estimate D2E/DX2 ! ! A32 A(9,8,16) 127.0474 estimate D2E/DX2 ! ! A33 A(8,9,10) 111.106 estimate D2E/DX2 ! ! A34 A(9,10,11) 128.7615 estimate D2E/DX2 ! ! A35 A(9,10,20) 115.9407 estimate D2E/DX2 ! ! A36 A(11,10,20) 115.2974 estimate D2E/DX2 ! ! A37 A(10,11,12) 118.4555 estimate D2E/DX2 ! ! A38 A(11,12,13) 118.6567 estimate D2E/DX2 ! ! A39 A(11,12,16) 118.9364 estimate D2E/DX2 ! ! A40 A(13,12,16) 122.3882 estimate D2E/DX2 ! ! A41 A(12,13,14) 118.184 estimate D2E/DX2 ! ! A42 A(12,13,15) 116.8 estimate D2E/DX2 ! ! A43 A(14,13,15) 117.7536 estimate D2E/DX2 ! ! A44 A(8,16,12) 115.6877 estimate D2E/DX2 ! ! A45 A(8,16,17) 111.1735 estimate D2E/DX2 ! ! A46 A(12,16,17) 133.1327 estimate D2E/DX2 ! ! A47 A(16,17,18) 104.0257 estimate D2E/DX2 ! ! A48 A(7,18,17) 113.7141 estimate D2E/DX2 ! ! A49 A(7,18,19) 120.5908 estimate D2E/DX2 ! ! A50 A(17,18,19) 125.6778 estimate D2E/DX2 ! ! A51 A(6,21,22) 103.3039 estimate D2E/DX2 ! ! A52 A(6,21,26) 109.9088 estimate D2E/DX2 ! ! A53 A(6,21,27) 112.4712 estimate D2E/DX2 ! ! A54 A(22,21,26) 110.8111 estimate D2E/DX2 ! ! A55 A(22,21,27) 112.0765 estimate D2E/DX2 ! ! A56 A(26,21,27) 108.2365 estimate D2E/DX2 ! ! A57 A(4,22,21) 101.5172 estimate D2E/DX2 ! ! A58 A(4,22,23) 111.9561 estimate D2E/DX2 ! ! A59 A(4,22,25) 112.6198 estimate D2E/DX2 ! ! A60 A(21,22,23) 113.4212 estimate D2E/DX2 ! ! A61 A(21,22,25) 112.0786 estimate D2E/DX2 ! ! A62 A(23,22,25) 105.4808 estimate D2E/DX2 ! ! A63 A(22,23,24) 108.2378 estimate D2E/DX2 ! ! A64 A(1,32,33) 110.3673 estimate D2E/DX2 ! ! A65 A(1,34,35) 109.3752 estimate D2E/DX2 ! ! D1 D(32,1,2,3) 55.1178 estimate D2E/DX2 ! ! D2 D(34,1,2,3) -50.5253 estimate D2E/DX2 ! ! D3 D(36,1,2,3) -177.6802 estimate D2E/DX2 ! ! D4 D(2,1,32,33) 118.9187 estimate D2E/DX2 ! ! D5 D(34,1,32,33) -133.962 estimate D2E/DX2 ! ! D6 D(36,1,32,33) -7.0 estimate D2E/DX2 ! ! D7 D(2,1,34,35) -123.4427 estimate D2E/DX2 ! ! D8 D(32,1,34,35) 129.6739 estimate D2E/DX2 ! ! D9 D(36,1,34,35) 2.5722 estimate D2E/DX2 ! ! D10 D(1,2,3,4) -176.9477 estimate D2E/DX2 ! ! D11 D(1,2,3,30) -55.1502 estimate D2E/DX2 ! ! D12 D(1,2,3,31) 63.8423 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 58.8346 estimate D2E/DX2 ! ! D14 D(2,3,4,22) 176.8637 estimate D2E/DX2 ! ! D15 D(2,3,4,29) -59.1894 estimate D2E/DX2 ! ! D16 D(30,3,4,5) -61.4158 estimate D2E/DX2 ! ! D17 D(30,3,4,22) 56.6134 estimate D2E/DX2 ! ! D18 D(30,3,4,29) -179.4398 estimate D2E/DX2 ! ! D19 D(31,3,4,5) 177.6305 estimate D2E/DX2 ! ! D20 D(31,3,4,22) -64.3403 estimate D2E/DX2 ! ! D21 D(31,3,4,29) 59.6065 estimate D2E/DX2 ! ! D22 D(3,4,5,6) 97.2727 estimate D2E/DX2 ! ! D23 D(22,4,5,6) -25.7405 estimate D2E/DX2 ! ! D24 D(29,4,5,6) -143.4084 estimate D2E/DX2 ! ! D25 D(3,4,22,21) -87.1649 estimate D2E/DX2 ! ! D26 D(3,4,22,23) 151.5349 estimate D2E/DX2 ! ! D27 D(3,4,22,25) 32.8663 estimate D2E/DX2 ! ! D28 D(5,4,22,21) 35.4719 estimate D2E/DX2 ! ! D29 D(5,4,22,23) -85.8283 estimate D2E/DX2 ! ! D30 D(5,4,22,25) 155.5031 estimate D2E/DX2 ! ! D31 D(29,4,22,21) 150.0885 estimate D2E/DX2 ! ! D32 D(29,4,22,23) 28.7883 estimate D2E/DX2 ! ! D33 D(29,4,22,25) -89.8803 estimate D2E/DX2 ! ! D34 D(4,5,6,7) -119.0635 estimate D2E/DX2 ! ! D35 D(4,5,6,21) 4.74 estimate D2E/DX2 ! ! D36 D(4,5,6,28) 125.421 estimate D2E/DX2 ! ! D37 D(5,6,7,8) -162.8564 estimate D2E/DX2 ! ! D38 D(5,6,7,18) 16.5001 estimate D2E/DX2 ! ! D39 D(21,6,7,8) 77.5966 estimate D2E/DX2 ! ! D40 D(21,6,7,18) -103.047 estimate D2E/DX2 ! ! D41 D(28,6,7,8) -45.4179 estimate D2E/DX2 ! ! D42 D(28,6,7,18) 133.9385 estimate D2E/DX2 ! ! D43 D(5,6,21,22) 18.1131 estimate D2E/DX2 ! ! D44 D(5,6,21,26) -100.1767 estimate D2E/DX2 ! ! D45 D(5,6,21,27) 139.1606 estimate D2E/DX2 ! ! D46 D(7,6,21,22) 139.2476 estimate D2E/DX2 ! ! D47 D(7,6,21,26) 20.9578 estimate D2E/DX2 ! ! D48 D(7,6,21,27) -99.7048 estimate D2E/DX2 ! ! D49 D(28,6,21,22) -100.8837 estimate D2E/DX2 ! ! D50 D(28,6,21,26) 140.8265 estimate D2E/DX2 ! ! D51 D(28,6,21,27) 20.1638 estimate D2E/DX2 ! ! D52 D(6,7,8,9) -0.0124 estimate D2E/DX2 ! ! D53 D(6,7,8,16) -179.9784 estimate D2E/DX2 ! ! D54 D(18,7,8,9) -179.4916 estimate D2E/DX2 ! ! D55 D(18,7,8,16) 0.5423 estimate D2E/DX2 ! ! D56 D(6,7,18,17) -179.9022 estimate D2E/DX2 ! ! D57 D(6,7,18,19) -1.3322 estimate D2E/DX2 ! ! D58 D(8,7,18,17) -0.4503 estimate D2E/DX2 ! ! D59 D(8,7,18,19) 178.1197 estimate D2E/DX2 ! ! D60 D(7,8,9,10) 179.2933 estimate D2E/DX2 ! ! D61 D(16,8,9,10) -0.7477 estimate D2E/DX2 ! ! D62 D(7,8,16,12) -179.7117 estimate D2E/DX2 ! ! D63 D(7,8,16,17) -0.4924 estimate D2E/DX2 ! ! D64 D(9,8,16,12) 0.3219 estimate D2E/DX2 ! ! D65 D(9,8,16,17) 179.5412 estimate D2E/DX2 ! ! D66 D(8,9,10,11) 0.5597 estimate D2E/DX2 ! ! D67 D(8,9,10,20) -179.6859 estimate D2E/DX2 ! ! D68 D(9,10,11,12) 0.0699 estimate D2E/DX2 ! ! D69 D(20,10,11,12) -179.6858 estimate D2E/DX2 ! ! D70 D(10,11,12,13) 177.9043 estimate D2E/DX2 ! ! D71 D(10,11,12,16) -0.5638 estimate D2E/DX2 ! ! D72 D(11,12,13,14) 164.5757 estimate D2E/DX2 ! ! D73 D(11,12,13,15) 14.9709 estimate D2E/DX2 ! ! D74 D(16,12,13,14) -17.012 estimate D2E/DX2 ! ! D75 D(16,12,13,15) -166.6168 estimate D2E/DX2 ! ! D76 D(11,12,16,8) 0.3849 estimate D2E/DX2 ! ! D77 D(11,12,16,17) -178.6175 estimate D2E/DX2 ! ! D78 D(13,12,16,8) -178.0232 estimate D2E/DX2 ! ! D79 D(13,12,16,17) 2.9745 estimate D2E/DX2 ! ! D80 D(8,16,17,18) 0.2248 estimate D2E/DX2 ! ! D81 D(12,16,17,18) 179.2607 estimate D2E/DX2 ! ! D82 D(16,17,18,7) 0.1414 estimate D2E/DX2 ! ! D83 D(16,17,18,19) -178.3432 estimate D2E/DX2 ! ! D84 D(6,21,22,4) -32.0334 estimate D2E/DX2 ! ! D85 D(6,21,22,23) 88.2387 estimate D2E/DX2 ! ! D86 D(6,21,22,25) -152.4465 estimate D2E/DX2 ! ! D87 D(26,21,22,4) 85.626 estimate D2E/DX2 ! ! D88 D(26,21,22,23) -154.1019 estimate D2E/DX2 ! ! D89 D(26,21,22,25) -34.7871 estimate D2E/DX2 ! ! D90 D(27,21,22,4) -153.3481 estimate D2E/DX2 ! ! D91 D(27,21,22,23) -33.076 estimate D2E/DX2 ! ! D92 D(27,21,22,25) 86.2388 estimate D2E/DX2 ! ! D93 D(4,22,23,24) 48.5712 estimate D2E/DX2 ! ! D94 D(21,22,23,24) -65.5856 estimate D2E/DX2 ! ! D95 D(25,22,23,24) 171.388 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 208 maximum allowed number of steps= 216. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.603172 3 6 0 1.227177 0.000000 2.359608 4 6 0 0.868853 -0.077174 3.838902 5 8 0 0.102970 -1.251953 4.159292 6 6 0 0.939943 -2.279898 4.668188 7 7 0 0.866462 -3.451142 3.793991 8 6 0 1.267190 -4.725305 4.140690 9 7 0 1.786631 -5.135853 5.305533 10 6 0 2.042004 -6.448567 5.282986 11 7 0 1.854022 -7.324424 4.282908 12 6 0 1.343031 -6.873112 3.123150 13 7 0 1.191061 -7.748792 2.092116 14 1 0 0.600463 -7.477516 1.318937 15 1 0 1.249480 -8.732257 2.317209 16 6 0 1.015258 -5.506906 3.008040 17 7 0 0.464002 -4.748121 1.989247 18 6 0 0.391539 -3.540113 2.495976 19 1 0 -0.014019 -2.672068 1.998687 20 1 0 2.462448 -6.867412 6.194998 21 6 0 2.357924 -1.680353 4.792097 22 6 0 2.104955 -0.161959 4.756603 23 8 0 1.855713 0.397167 6.033570 24 1 0 1.018942 0.033244 6.366732 25 1 0 2.962641 0.388618 4.359122 26 1 0 2.970493 -1.992653 3.940131 27 1 0 2.863534 -1.990725 5.708373 28 1 0 0.553631 -2.605347 5.639980 29 1 0 0.245553 0.784102 4.097619 30 1 0 1.845236 -0.848609 2.046451 31 1 0 1.771638 0.929591 2.158885 32 8 0 0.902235 -1.294182 -0.371706 33 1 0 0.378648 -1.937303 -0.877996 34 8 0 1.002125 1.216768 -0.380194 35 1 0 0.535699 1.853402 -0.946776 36 8 0 -1.342757 0.054395 -0.605161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.603172 0.000000 3 C 2.659645 1.441581 0.000000 4 C 3.936753 2.399864 1.524028 0.000000 5 O 4.344847 2.848111 2.463755 1.438517 0.000000 6 C 5.279527 3.933923 3.257296 2.354732 1.419919 7 N 5.201491 4.178615 3.754724 3.374268 2.356437 8 C 6.409337 5.511195 5.049987 4.674919 3.663322 9 N 7.597217 6.578488 5.947138 5.346359 4.385574 10 C 8.582758 7.700313 7.126998 6.637493 5.659270 11 N 8.684923 8.016581 7.598632 7.327368 6.321105 12 C 7.667951 7.166152 6.916364 6.849957 5.848826 13 N 8.114146 7.855029 7.753492 7.874567 6.904063 14 H 7.616652 7.506969 7.575554 7.822232 6.860958 15 H 9.120470 8.850049 8.732389 8.796072 7.788627 16 C 6.356498 5.773250 5.548999 5.494884 4.501364 17 N 5.168854 4.786335 4.823303 5.040126 4.130693 18 C 4.349207 3.671893 3.639957 3.744759 2.843513 19 H 3.336899 2.701217 2.968295 3.301413 2.588170 20 H 9.570946 8.620317 7.962252 7.361933 6.422197 21 C 5.598891 4.307276 3.165308 2.386649 2.380921 22 C 5.204069 3.794890 2.557794 1.541853 2.356440 23 O 6.324980 4.819734 3.748439 2.452644 3.050348 24 H 6.447838 4.871431 4.012668 2.534688 2.713582 25 H 5.284904 4.064914 2.675989 2.207157 3.302896 26 H 5.321572 4.272689 3.083484 2.845382 2.969740 27 H 6.689420 5.386602 4.225503 3.336968 3.250561 28 H 6.237284 4.836337 4.242916 3.120081 2.056018 29 H 4.179185 2.626285 2.144547 1.094181 2.041972 30 H 2.883227 2.078829 1.095537 2.182044 2.768081 31 H 2.943403 2.076453 1.095841 2.156630 3.397824 32 O 1.620833 2.527663 3.039831 4.383086 4.601146 33 H 2.160415 3.170601 3.867198 5.094065 5.091166 34 O 1.621520 2.533480 3.006275 4.415067 5.244997 35 H 2.149060 3.197548 3.852975 5.171154 5.991862 36 O 1.473829 2.585090 3.923948 4.965704 5.147492 6 7 8 9 10 6 C 0.000000 7 N 1.463363 0.000000 8 C 2.522967 1.379955 0.000000 9 N 3.046238 2.443301 1.339861 0.000000 10 C 4.355492 3.547331 2.207897 1.337513 0.000000 11 N 5.141130 4.026987 2.668336 2.416639 1.342616 12 C 4.862842 3.519520 2.377859 2.824472 2.309479 13 N 6.050456 4.633740 3.652934 4.184281 3.549133 14 H 6.192573 4.733745 3.997684 4.773189 4.341712 15 H 6.874289 5.497069 4.402393 4.706670 3.826117 16 C 3.629786 2.205907 1.399023 2.451769 2.667642 17 N 3.673604 2.258590 2.296593 3.591300 4.028688 18 C 2.570485 1.385031 2.208287 3.519414 4.353225 19 H 2.861830 2.146001 3.231943 4.499756 5.410711 20 H 5.068970 4.470224 3.199601 2.060625 1.088104 21 C 1.544499 2.521184 3.299359 3.539841 4.803816 22 C 2.418829 3.644065 4.680313 5.014207 6.308921 23 O 3.141588 4.561119 5.492638 5.581139 6.889278 24 H 2.870874 4.333958 5.259342 5.332453 6.650943 25 H 3.362708 4.411020 5.392076 5.726995 6.960474 26 H 2.176168 2.564272 3.226275 3.625679 4.745579 27 H 2.205857 3.128253 3.533252 3.348705 4.552825 28 H 1.095233 2.054484 2.692816 2.834714 4.136791 29 H 3.193089 4.291271 5.603495 6.235370 7.546113 30 H 3.121161 3.284064 4.443957 5.385676 6.470967 31 H 4.158020 4.762744 6.013307 6.833097 8.016877 32 O 5.135522 4.691140 5.680451 6.911703 7.735781 33 H 5.585032 4.935295 5.809447 7.102758 7.815111 34 O 6.141392 6.263514 7.471070 8.561468 9.586987 35 H 6.983939 7.121971 8.348460 9.460755 10.488164 36 O 6.202245 6.043341 7.223604 8.465697 9.402945 11 12 13 14 15 11 N 0.000000 12 C 1.345301 0.000000 13 N 2.327913 1.361229 0.000000 14 H 3.221797 2.042522 1.010051 0.000000 15 H 2.492277 2.028476 1.010585 1.729782 0.000000 16 C 2.373223 1.409682 2.428143 2.628389 3.306811 17 N 3.718921 2.563984 3.089212 2.813812 4.074049 18 C 4.433170 3.522438 4.302944 4.114877 5.265585 19 H 5.509234 4.555740 5.218628 4.892032 6.198692 20 H 2.057943 3.269461 4.384849 5.255016 4.470592 21 C 5.689352 5.547985 6.743696 6.982737 7.555334 22 C 7.182496 6.948976 8.092882 8.221826 8.951675 23 O 7.917561 7.847951 9.073779 9.263587 9.875487 24 H 7.692526 7.636989 8.880431 9.059077 9.658457 25 H 7.792680 7.542114 8.631064 8.757778 9.502352 26 H 5.458184 5.209123 6.301958 6.524678 7.142690 27 H 5.612433 5.730009 7.002129 7.381972 7.717086 28 H 5.079601 5.017110 6.280819 6.512421 7.004573 29 H 8.268597 7.796599 8.816252 8.723609 9.733386 30 H 6.851131 6.140532 6.931275 6.783889 7.910762 31 H 8.523322 7.873733 8.698038 8.529748 9.677242 32 O 7.676923 6.597938 6.914900 6.417395 7.916805 33 H 7.604784 6.426618 6.576852 5.964032 7.559040 34 O 9.768429 8.822459 9.302112 8.867860 10.311172 35 H 10.645190 9.662719 10.092894 9.602275 11.100417 36 O 9.410610 8.312888 8.636276 8.012985 9.615882 16 17 18 19 20 16 C 0.000000 17 N 1.384766 0.000000 18 C 2.125914 1.311987 0.000000 19 H 3.180332 2.130396 1.079479 0.000000 20 H 3.755268 5.116007 5.389095 6.429839 0.000000 21 C 4.430364 4.566630 3.549303 3.796413 5.374443 22 C 5.728296 5.602130 4.411139 4.289148 6.867305 23 O 6.687172 6.690844 5.491862 5.403367 7.291659 24 H 6.478741 6.506288 5.305211 5.240757 7.052110 25 H 6.354127 6.184302 5.051416 4.878520 7.501374 26 H 4.128160 4.204883 3.336348 3.624654 5.394980 27 H 4.803275 5.214679 4.339453 4.744081 4.917290 28 H 3.944522 4.234072 3.284025 3.685877 4.702853 29 H 6.430894 5.924393 4.613610 4.051913 8.237674 30 H 4.828380 4.137303 3.091845 2.604633 7.336033 31 H 6.536181 5.828816 4.690048 4.023205 8.806854 32 O 5.402083 4.206642 3.678127 2.890823 8.753100 33 H 5.314942 4.016101 3.735352 2.994891 8.869918 34 O 7.529149 6.440786 5.592234 4.670618 10.522341 35 H 8.369270 7.225336 6.400260 5.427506 11.435467 36 O 7.038715 5.749737 5.054237 3.997395 10.422723 21 22 23 24 25 21 C 0.000000 22 C 1.539731 0.000000 23 O 2.471752 1.416117 0.000000 24 H 2.684914 1.951934 0.971402 0.000000 25 H 2.198588 1.093961 2.007272 2.816870 0.000000 26 H 1.094814 2.183397 3.366966 3.714997 2.417864 27 H 1.091574 2.196746 2.612180 2.816453 2.737074 28 H 2.197725 3.026072 3.296274 2.776121 4.050649 29 H 3.319329 2.187845 2.547595 2.512128 2.758144 30 H 2.914312 2.807822 4.177222 4.486117 2.850924 31 H 3.753577 2.837379 3.911998 4.367604 2.559723 32 O 5.378942 5.387765 6.693082 6.868932 5.427506 33 H 6.011115 6.154728 7.443199 7.535191 6.286042 34 O 6.081455 5.431740 6.522019 6.849965 5.195245 35 H 6.981590 6.249222 7.251779 7.552079 6.015663 36 O 6.770138 6.378246 7.377021 7.361069 6.579685 26 27 28 29 30 26 H 0.000000 27 H 1.771475 0.000000 28 H 3.017632 2.391253 0.000000 29 H 3.893644 4.141016 3.736596 0.000000 30 H 2.482149 3.968757 4.203311 3.071159 0.000000 31 H 3.626238 4.724336 5.108556 2.471597 1.783270 32 O 4.832959 6.426448 6.162877 4.972460 2.633491 33 H 5.471295 7.039728 6.554457 5.672786 3.447974 34 O 5.730625 7.129061 7.145083 4.561843 3.296244 35 H 6.678490 8.030389 7.954001 5.164640 4.239713 36 O 6.591980 7.857232 7.047857 5.017104 4.243790 31 32 33 34 35 31 H 0.000000 32 O 3.479212 0.000000 33 H 4.402516 0.971636 0.000000 34 O 2.668622 2.512950 3.253412 0.000000 35 H 3.467868 3.220612 3.794580 0.971531 0.000000 36 O 4.255040 2.629286 2.646608 2.626822 2.623304 36 36 O 0.000000 Stoichiometry C10H14N5O6P Framework group C1[X(C10H14N5O6P)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.524000 -1.551070 -0.036263 2 8 0 2.855993 -0.168289 -0.496531 3 6 0 2.352843 0.784440 0.461230 4 6 0 1.722184 1.938511 -0.308868 5 8 0 0.653320 1.507126 -1.169547 6 6 0 -0.608019 1.695576 -0.545302 7 7 0 -1.282008 0.404819 -0.399988 8 6 0 -2.629571 0.237570 -0.154273 9 7 0 -3.562370 1.187547 -0.003747 10 6 0 -4.768357 0.649171 0.207648 11 7 0 -5.107673 -0.647349 0.288383 12 6 0 -4.141760 -1.572817 0.145717 13 7 0 -4.473535 -2.887149 0.269823 14 1 0 -3.817830 -3.578401 -0.065475 15 1 0 -5.457516 -3.114293 0.231479 16 6 0 -2.819393 -1.147198 -0.093863 17 7 0 -1.630536 -1.824749 -0.306279 18 6 0 -0.748135 -0.870372 -0.484717 19 1 0 0.299010 -1.014067 -0.704067 20 1 0 -5.588079 1.353176 0.335727 21 6 0 -0.339605 2.414968 0.794813 22 6 0 1.074499 2.994968 0.608583 23 8 0 1.081599 4.283043 0.020195 24 1 0 0.744846 4.204466 -0.887574 25 1 0 1.602103 3.105857 1.560470 26 1 0 -0.358273 1.691694 1.616484 27 1 0 -1.076951 3.191533 1.006478 28 1 0 -1.245395 2.295100 -1.203980 29 1 0 2.481602 2.390613 -0.953941 30 1 0 1.628262 0.289710 1.117298 31 1 0 3.186055 1.156264 1.068166 32 8 0 2.381029 -2.224114 0.895257 33 1 0 2.095910 -3.073767 0.519926 34 8 0 4.619223 -1.094863 1.069036 35 1 0 5.497207 -1.415715 0.804326 36 8 0 4.030560 -2.377509 -1.146474 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3830024 0.1600193 0.1192681 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 696 primitive gaussians, 362 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2076.5203912355 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 7.61D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1456.02234269 A.U. after 15 cycles NFock= 15 Conv=0.50D-08 -V/T= 2.0078 ********************************************************************** 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 -- -77.25908 -19.20142 -19.20047 -19.19770 -19.18411 Alpha occ. eigenvalues -- -19.16763 -19.12681 -14.39848 -14.35697 -14.32857 Alpha occ. eigenvalues -- -14.32663 -14.31992 -10.30261 -10.27268 -10.27126 Alpha occ. eigenvalues -- -10.26637 -10.26526 -10.25610 -10.25402 -10.24644 Alpha occ. eigenvalues -- -10.21056 -10.20985 -6.70431 -4.86823 -4.86792 Alpha occ. eigenvalues -- -4.86646 -1.11333 -1.08512 -1.05141 -1.04969 Alpha occ. eigenvalues -- -1.04170 -1.02839 -0.97731 -0.97484 -0.93310 Alpha occ. eigenvalues -- -0.89560 -0.85710 -0.80881 -0.78787 -0.76102 Alpha occ. eigenvalues -- -0.71657 -0.66250 -0.65579 -0.64658 -0.64130 Alpha occ. eigenvalues -- -0.62866 -0.58589 -0.56978 -0.56062 -0.55543 Alpha occ. eigenvalues -- -0.54827 -0.53319 -0.51603 -0.50874 -0.49565 Alpha occ. eigenvalues -- -0.49168 -0.49008 -0.47399 -0.45991 -0.45279 Alpha occ. eigenvalues -- -0.44988 -0.44683 -0.44002 -0.43502 -0.41675 Alpha occ. eigenvalues -- -0.41162 -0.40114 -0.39715 -0.38936 -0.38483 Alpha occ. eigenvalues -- -0.37224 -0.36171 -0.36056 -0.35334 -0.34413 Alpha occ. eigenvalues -- -0.32461 -0.31800 -0.31352 -0.30941 -0.30790 Alpha occ. eigenvalues -- -0.28496 -0.28032 -0.27896 -0.26040 -0.24876 Alpha occ. eigenvalues -- -0.21904 Alpha virt. eigenvalues -- -0.01944 0.00579 0.01953 0.04006 0.05145 Alpha virt. eigenvalues -- 0.06621 0.06683 0.08064 0.08567 0.08886 Alpha virt. eigenvalues -- 0.10322 0.10889 0.12181 0.13175 0.13397 Alpha virt. eigenvalues -- 0.13730 0.14463 0.14614 0.15676 0.16111 Alpha virt. eigenvalues -- 0.16789 0.17392 0.17824 0.18564 0.19765 Alpha virt. eigenvalues -- 0.20318 0.20808 0.22024 0.24046 0.24838 Alpha virt. eigenvalues -- 0.25609 0.26405 0.27221 0.28225 0.30191 Alpha virt. eigenvalues -- 0.32239 0.32511 0.33247 0.34281 0.35078 Alpha virt. eigenvalues -- 0.37743 0.39160 0.39932 0.41661 0.45738 Alpha virt. eigenvalues -- 0.47164 0.48539 0.50227 0.50398 0.51777 Alpha virt. eigenvalues -- 0.53336 0.53955 0.55007 0.56242 0.57650 Alpha virt. eigenvalues -- 0.57859 0.58529 0.59150 0.59391 0.59777 Alpha virt. eigenvalues -- 0.60563 0.60797 0.62377 0.62703 0.64118 Alpha virt. eigenvalues -- 0.64506 0.65737 0.66990 0.67988 0.68105 Alpha virt. eigenvalues -- 0.69120 0.69711 0.72276 0.73920 0.74046 Alpha virt. eigenvalues -- 0.75119 0.75530 0.77534 0.77696 0.78842 Alpha virt. eigenvalues -- 0.79556 0.80273 0.80802 0.81155 0.82156 Alpha virt. eigenvalues -- 0.82825 0.83891 0.84497 0.85189 0.85641 Alpha virt. eigenvalues -- 0.86586 0.87150 0.87700 0.88163 0.88841 Alpha virt. eigenvalues -- 0.90031 0.90425 0.91010 0.92405 0.93197 Alpha virt. eigenvalues -- 0.93810 0.94248 0.95371 0.96429 0.96845 Alpha virt. eigenvalues -- 0.97198 0.97554 0.98892 0.99181 0.99830 Alpha virt. eigenvalues -- 1.00904 1.02135 1.04213 1.05336 1.06291 Alpha virt. eigenvalues -- 1.06780 1.09368 1.10053 1.11397 1.12134 Alpha virt. eigenvalues -- 1.14064 1.15998 1.17911 1.19142 1.19926 Alpha virt. eigenvalues -- 1.20323 1.22204 1.23477 1.25804 1.26460 Alpha virt. eigenvalues -- 1.27319 1.29507 1.30621 1.32488 1.33373 Alpha virt. eigenvalues -- 1.33840 1.34846 1.36766 1.38181 1.40491 Alpha virt. eigenvalues -- 1.41873 1.42132 1.44102 1.46678 1.48148 Alpha virt. eigenvalues -- 1.49546 1.49807 1.51529 1.52458 1.54965 Alpha virt. eigenvalues -- 1.56826 1.58154 1.60098 1.60651 1.61390 Alpha virt. eigenvalues -- 1.63211 1.64509 1.65880 1.67958 1.69237 Alpha virt. eigenvalues -- 1.70653 1.71887 1.72617 1.73671 1.73941 Alpha virt. eigenvalues -- 1.74896 1.75982 1.76571 1.79251 1.79533 Alpha virt. eigenvalues -- 1.80599 1.81127 1.81170 1.83145 1.84405 Alpha virt. eigenvalues -- 1.86370 1.87063 1.88551 1.90139 1.91073 Alpha virt. eigenvalues -- 1.91471 1.93196 1.94952 1.96151 1.97308 Alpha virt. eigenvalues -- 1.98338 1.99468 2.00643 2.02433 2.03392 Alpha virt. eigenvalues -- 2.03614 2.06651 2.07945 2.10303 2.11081 Alpha virt. eigenvalues -- 2.13042 2.14523 2.16350 2.18543 2.19232 Alpha virt. eigenvalues -- 2.20219 2.21067 2.21181 2.22628 2.23385 Alpha virt. eigenvalues -- 2.25490 2.26597 2.27799 2.28491 2.31322 Alpha virt. eigenvalues -- 2.31764 2.34681 2.37544 2.38463 2.39360 Alpha virt. eigenvalues -- 2.39931 2.40771 2.42225 2.43302 2.44242 Alpha virt. eigenvalues -- 2.46800 2.47857 2.48620 2.48964 2.50588 Alpha virt. eigenvalues -- 2.51739 2.55047 2.59496 2.60172 2.61134 Alpha virt. eigenvalues -- 2.62787 2.64748 2.65682 2.66195 2.68772 Alpha virt. eigenvalues -- 2.69752 2.72026 2.72435 2.74819 2.75679 Alpha virt. eigenvalues -- 2.76778 2.82051 2.82699 2.83589 2.90133 Alpha virt. eigenvalues -- 2.90371 2.91986 2.93983 2.99806 3.02146 Alpha virt. eigenvalues -- 3.07074 3.21047 3.27362 3.44267 3.48381 Alpha virt. eigenvalues -- 3.63518 3.76742 3.81592 3.85397 3.91207 Alpha virt. eigenvalues -- 4.00382 4.03072 4.05400 4.07672 4.15425 Alpha virt. eigenvalues -- 4.17214 4.24545 4.29935 4.32058 4.34988 Alpha virt. eigenvalues -- 4.38400 4.47939 4.50488 4.56665 4.64273 Alpha virt. eigenvalues -- 4.71564 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 12.372279 0.269895 0.002197 -0.002282 -0.000170 0.000010 2 O 0.269895 8.234305 0.191268 -0.029730 0.001701 0.000028 3 C 0.002197 0.191268 5.008403 0.295992 -0.050786 0.001745 4 C -0.002282 -0.029730 0.295992 4.982263 0.238603 -0.059982 5 O -0.000170 0.001701 -0.050786 0.238603 8.256725 0.257525 6 C 0.000010 0.000028 0.001745 -0.059982 0.257525 4.704880 7 N 0.000006 -0.000087 0.001387 0.002122 -0.054725 0.225836 8 C -0.000011 -0.000002 -0.000009 -0.000126 0.001802 -0.026862 9 N 0.000000 0.000000 0.000000 -0.000010 0.000048 0.001634 10 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000023 11 N 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000027 12 C 0.000000 -0.000000 0.000000 -0.000000 0.000001 -0.000073 13 N -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 14 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 15 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 16 C 0.000008 -0.000001 0.000006 0.000014 -0.000201 0.008896 17 N -0.000002 0.000024 -0.000010 -0.000006 0.000315 0.005143 18 C 0.001668 -0.003374 0.000755 -0.000269 0.007648 -0.029154 19 H -0.001242 0.012315 -0.003238 -0.001815 0.005577 -0.000423 20 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000011 21 C -0.000015 -0.000120 -0.006560 -0.054425 -0.056789 0.320383 22 C 0.000125 0.002202 -0.031741 0.310120 -0.035667 -0.050386 23 O -0.000002 -0.000010 0.002915 -0.032200 -0.002159 0.003442 24 H 0.000001 -0.000002 0.000588 -0.006064 0.005116 0.005173 25 H 0.000009 0.000016 0.001426 -0.048003 0.003243 0.006385 26 H -0.000008 -0.000007 -0.000598 0.002907 0.000711 -0.033008 27 H 0.000000 0.000000 -0.000038 0.005000 0.002524 -0.021980 28 H -0.000002 -0.000000 -0.000370 0.003986 -0.038971 0.388001 29 H -0.000004 0.000554 -0.050203 0.375834 -0.040140 0.003343 30 H -0.003536 -0.036530 0.355889 -0.033037 -0.002949 0.001395 31 H -0.005492 -0.032335 0.352026 -0.029626 0.002984 -0.000025 32 O 0.291842 -0.034436 -0.003821 0.000052 -0.000001 0.000001 33 H -0.007011 0.000604 0.000244 0.000005 0.000000 -0.000000 34 O 0.304688 -0.035723 -0.002940 -0.000004 -0.000000 0.000000 35 H -0.007875 0.000749 0.000252 0.000004 0.000000 -0.000000 36 O 0.602736 -0.027096 0.000367 -0.000016 0.000000 -0.000000 7 8 9 10 11 12 1 P 0.000006 -0.000011 0.000000 -0.000000 0.000000 0.000000 2 O -0.000087 -0.000002 0.000000 -0.000000 -0.000000 -0.000000 3 C 0.001387 -0.000009 0.000000 -0.000000 0.000000 0.000000 4 C 0.002122 -0.000126 -0.000010 -0.000000 -0.000000 -0.000000 5 O -0.054725 0.001802 0.000048 0.000000 0.000000 0.000001 6 C 0.225836 -0.026862 0.001634 -0.000023 0.000027 -0.000073 7 N 7.088347 0.275268 -0.073758 0.002976 0.000737 0.007817 8 C 0.275268 4.738368 0.374166 -0.057088 -0.043527 -0.043995 9 N -0.073758 0.374166 6.947967 0.463153 -0.056071 -0.038432 10 C 0.002976 -0.057088 0.463153 4.663312 0.462415 -0.054823 11 N 0.000737 -0.043527 -0.056071 0.462415 6.861124 0.469556 12 C 0.007817 -0.043995 -0.038432 -0.054823 0.469556 4.549337 13 N -0.000112 0.006001 -0.000108 0.003855 -0.099820 0.314628 14 H 0.000012 0.000438 -0.000005 -0.000161 0.003583 -0.020087 15 H 0.000002 -0.000074 0.000065 0.000213 0.005721 -0.012752 16 C -0.068131 0.410617 -0.056011 -0.039768 -0.037659 0.399595 17 N -0.063986 -0.089853 0.007275 0.000284 0.004256 -0.056460 18 C 0.352268 -0.075002 0.003364 0.000042 -0.000395 0.003159 19 H -0.051356 0.004622 -0.000068 0.000005 0.000002 -0.000266 20 H -0.000124 0.004656 -0.065554 0.393048 -0.063961 0.004101 21 C -0.052128 -0.001653 0.001496 0.000044 -0.000001 0.000005 22 C 0.002823 0.000091 0.000071 0.000000 0.000000 -0.000000 23 O 0.000040 -0.000001 -0.000000 0.000000 -0.000000 0.000000 24 H 0.000109 -0.000002 0.000001 0.000000 0.000000 0.000000 25 H -0.000072 -0.000002 0.000001 0.000000 -0.000000 0.000000 26 H -0.003202 0.000698 -0.000160 0.000002 -0.000000 0.000005 27 H 0.000910 0.000500 0.001535 0.000010 0.000001 0.000000 28 H -0.061088 0.000070 0.005613 0.000041 0.000003 0.000033 29 H -0.000209 0.000005 0.000000 -0.000000 0.000000 0.000000 30 H 0.000261 0.000023 -0.000000 0.000000 0.000000 0.000000 31 H -0.000017 -0.000000 -0.000000 0.000000 0.000000 -0.000000 32 O 0.000028 -0.000001 -0.000000 -0.000000 0.000000 0.000000 33 H 0.000002 0.000000 -0.000000 0.000000 -0.000000 -0.000000 34 O -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 35 H 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 36 O -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 13 14 15 16 17 18 1 P -0.000000 -0.000000 -0.000000 0.000008 -0.000002 0.001668 2 O 0.000000 -0.000000 0.000000 -0.000001 0.000024 -0.003374 3 C -0.000000 0.000000 -0.000000 0.000006 -0.000010 0.000755 4 C 0.000000 0.000000 0.000000 0.000014 -0.000006 -0.000269 5 O -0.000000 0.000000 0.000000 -0.000201 0.000315 0.007648 6 C 0.000000 -0.000000 -0.000000 0.008896 0.005143 -0.029154 7 N -0.000112 0.000012 0.000002 -0.068131 -0.063986 0.352268 8 C 0.006001 0.000438 -0.000074 0.410617 -0.089853 -0.075002 9 N -0.000108 -0.000005 0.000065 -0.056011 0.007275 0.003364 10 C 0.003855 -0.000161 0.000213 -0.039768 0.000284 0.000042 11 N -0.099820 0.003583 0.005721 -0.037659 0.004256 -0.000395 12 C 0.314628 -0.020087 -0.012752 0.399595 -0.056460 0.003159 13 N 7.026623 0.315176 0.296319 -0.088247 -0.002675 0.000080 14 H 0.315176 0.372009 -0.023414 -0.006345 0.007324 -0.000056 15 H 0.296319 -0.023414 0.383540 0.007918 -0.000138 0.000008 16 C -0.088247 -0.006345 0.007918 5.010443 0.367322 -0.102522 17 N -0.002675 0.007324 -0.000138 0.367322 6.887258 0.508889 18 C 0.000080 -0.000056 0.000008 -0.102522 0.508889 4.756877 19 H 0.000000 -0.000003 -0.000000 0.003192 -0.037578 0.359588 20 H -0.000134 0.000004 -0.000039 0.000602 0.000015 0.000003 21 C 0.000000 -0.000000 0.000000 -0.000368 -0.000064 0.000762 22 C 0.000000 -0.000000 -0.000000 0.000017 0.000000 0.000017 23 O 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000001 24 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000003 25 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000017 26 H 0.000000 0.000000 0.000000 -0.000211 -0.000165 0.001712 27 H 0.000000 -0.000000 -0.000000 0.000041 0.000001 -0.000093 28 H 0.000000 0.000000 -0.000000 -0.000052 -0.000194 0.002965 29 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000023 30 H 0.000000 -0.000000 -0.000000 -0.000020 -0.000051 0.002670 31 H 0.000000 0.000000 -0.000000 -0.000000 0.000001 -0.000013 32 O -0.000000 -0.000000 0.000000 0.000000 -0.000170 -0.000848 33 H 0.000000 0.000000 -0.000000 0.000002 0.000155 0.000226 34 O -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 35 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 36 O -0.000000 0.000000 0.000000 0.000000 0.000000 0.000039 19 20 21 22 23 24 1 P -0.001242 0.000000 -0.000015 0.000125 -0.000002 0.000001 2 O 0.012315 -0.000000 -0.000120 0.002202 -0.000010 -0.000002 3 C -0.003238 0.000000 -0.006560 -0.031741 0.002915 0.000588 4 C -0.001815 0.000000 -0.054425 0.310120 -0.032200 -0.006064 5 O 0.005577 -0.000000 -0.056789 -0.035667 -0.002159 0.005116 6 C -0.000423 -0.000011 0.320383 -0.050386 0.003442 0.005173 7 N -0.051356 -0.000124 -0.052128 0.002823 0.000040 0.000109 8 C 0.004622 0.004656 -0.001653 0.000091 -0.000001 -0.000002 9 N -0.000068 -0.065554 0.001496 0.000071 -0.000000 0.000001 10 C 0.000005 0.393048 0.000044 0.000000 0.000000 0.000000 11 N 0.000002 -0.063961 -0.000001 0.000000 -0.000000 0.000000 12 C -0.000266 0.004101 0.000005 -0.000000 0.000000 0.000000 13 N 0.000000 -0.000134 0.000000 0.000000 0.000000 0.000000 14 H -0.000003 0.000004 -0.000000 -0.000000 0.000000 0.000000 15 H -0.000000 -0.000039 0.000000 -0.000000 0.000000 -0.000000 16 C 0.003192 0.000602 -0.000368 0.000017 -0.000000 0.000000 17 N -0.037578 0.000015 -0.000064 0.000000 -0.000000 -0.000000 18 C 0.359588 0.000003 0.000762 0.000017 0.000001 -0.000003 19 H 0.514333 -0.000000 0.000195 0.000161 -0.000000 -0.000001 20 H -0.000000 0.582827 0.000001 -0.000000 0.000000 0.000000 21 C 0.000195 0.000001 5.330373 0.304728 -0.052525 -0.006444 22 C 0.000161 -0.000000 0.304728 4.863337 0.264444 -0.034154 23 O -0.000000 0.000000 -0.052525 0.264444 8.232468 0.238355 24 H -0.000001 0.000000 -0.006444 -0.034154 0.238355 0.390327 25 H -0.000001 -0.000000 -0.046009 0.380600 -0.040621 0.007376 26 H 0.000010 0.000000 0.344758 -0.022567 0.003194 -0.000055 27 H -0.000009 -0.000003 0.357113 -0.024338 0.000778 -0.000289 28 H 0.000034 -0.000003 -0.050698 -0.000108 0.001149 -0.000468 29 H -0.000010 -0.000000 0.006989 -0.038743 0.002185 -0.000995 30 H -0.001394 -0.000000 0.002072 -0.003410 -0.000014 0.000001 31 H 0.000294 0.000000 0.000049 0.001333 -0.000036 -0.000015 32 O 0.005049 0.000000 -0.000002 0.000004 -0.000000 -0.000000 33 H -0.000346 -0.000000 0.000000 -0.000000 0.000000 0.000000 34 O -0.000001 -0.000000 -0.000000 0.000001 -0.000000 -0.000000 35 H 0.000001 0.000000 0.000000 -0.000000 0.000000 -0.000000 36 O -0.000401 -0.000000 0.000000 0.000000 -0.000000 -0.000000 25 26 27 28 29 30 1 P 0.000009 -0.000008 0.000000 -0.000002 -0.000004 -0.003536 2 O 0.000016 -0.000007 0.000000 -0.000000 0.000554 -0.036530 3 C 0.001426 -0.000598 -0.000038 -0.000370 -0.050203 0.355889 4 C -0.048003 0.002907 0.005000 0.003986 0.375834 -0.033037 5 O 0.003243 0.000711 0.002524 -0.038971 -0.040140 -0.002949 6 C 0.006385 -0.033008 -0.021980 0.388001 0.003343 0.001395 7 N -0.000072 -0.003202 0.000910 -0.061088 -0.000209 0.000261 8 C -0.000002 0.000698 0.000500 0.000070 0.000005 0.000023 9 N 0.000001 -0.000160 0.001535 0.005613 0.000000 -0.000000 10 C 0.000000 0.000002 0.000010 0.000041 -0.000000 0.000000 11 N -0.000000 -0.000000 0.000001 0.000003 0.000000 0.000000 12 C 0.000000 0.000005 0.000000 0.000033 0.000000 0.000000 13 N -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 14 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 15 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 16 C -0.000000 -0.000211 0.000041 -0.000052 -0.000000 -0.000020 17 N -0.000000 -0.000165 0.000001 -0.000194 0.000000 -0.000051 18 C -0.000017 0.001712 -0.000093 0.002965 0.000023 0.002670 19 H -0.000001 0.000010 -0.000009 0.000034 -0.000010 -0.001394 20 H -0.000000 0.000000 -0.000003 -0.000003 -0.000000 -0.000000 21 C -0.046009 0.344758 0.357113 -0.050698 0.006989 0.002072 22 C 0.380600 -0.022567 -0.024338 -0.000108 -0.038743 -0.003410 23 O -0.040621 0.003194 0.000778 0.001149 0.002185 -0.000014 24 H 0.007376 -0.000055 -0.000289 -0.000468 -0.000995 0.000001 25 H 0.581042 -0.003094 0.000215 -0.000151 0.000478 -0.000017 26 H -0.003094 0.556455 -0.022346 0.004779 -0.000152 0.002499 27 H 0.000215 -0.022346 0.510086 -0.002920 -0.000115 0.000010 28 H -0.000151 0.004779 -0.002920 0.575931 -0.000019 0.000027 29 H 0.000478 -0.000152 -0.000115 -0.000019 0.566401 0.005169 30 H -0.000017 0.002499 0.000010 0.000027 0.005169 0.572350 31 H 0.002484 0.000114 -0.000006 0.000012 -0.002119 -0.039781 32 O 0.000000 -0.000004 -0.000000 0.000000 -0.000001 0.007698 33 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000005 34 O -0.000001 0.000000 0.000000 -0.000000 -0.000001 -0.000414 35 H 0.000000 -0.000000 -0.000000 0.000000 -0.000001 -0.000031 36 O -0.000000 0.000000 0.000000 0.000000 -0.000004 -0.000050 31 32 33 34 35 36 1 P -0.005492 0.291842 -0.007011 0.304688 -0.007875 0.602736 2 O -0.032335 -0.034436 0.000604 -0.035723 0.000749 -0.027096 3 C 0.352026 -0.003821 0.000244 -0.002940 0.000252 0.000367 4 C -0.029626 0.000052 0.000005 -0.000004 0.000004 -0.000016 5 O 0.002984 -0.000001 0.000000 -0.000000 0.000000 0.000000 6 C -0.000025 0.000001 -0.000000 0.000000 -0.000000 -0.000000 7 N -0.000017 0.000028 0.000002 -0.000000 0.000000 -0.000000 8 C -0.000000 -0.000001 0.000000 -0.000000 0.000000 -0.000000 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 10 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 11 N 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 12 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 13 N 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 14 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 15 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 16 C -0.000000 0.000000 0.000002 0.000000 -0.000000 0.000000 17 N 0.000001 -0.000170 0.000155 -0.000000 -0.000000 0.000000 18 C -0.000013 -0.000848 0.000226 0.000000 -0.000000 0.000039 19 H 0.000294 0.005049 -0.000346 -0.000001 0.000001 -0.000401 20 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 21 C 0.000049 -0.000002 0.000000 -0.000000 0.000000 0.000000 22 C 0.001333 0.000004 -0.000000 0.000001 -0.000000 0.000000 23 O -0.000036 -0.000000 0.000000 -0.000000 0.000000 -0.000000 24 H -0.000015 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 25 H 0.002484 0.000000 -0.000000 -0.000001 0.000000 -0.000000 26 H 0.000114 -0.000004 0.000000 0.000000 -0.000000 0.000000 27 H -0.000006 -0.000000 -0.000000 0.000000 -0.000000 0.000000 28 H 0.000012 0.000000 0.000000 -0.000000 0.000000 0.000000 29 H -0.002119 -0.000001 0.000000 -0.000001 -0.000001 -0.000004 30 H -0.039781 0.007698 -0.000005 -0.000414 -0.000031 -0.000050 31 H 0.568432 -0.000217 -0.000019 0.006898 0.000001 -0.000031 32 O -0.000217 8.215614 0.250780 -0.037613 0.000615 -0.028961 33 H -0.000019 0.250780 0.302468 0.000620 -0.000080 0.001243 34 O 0.006898 -0.037613 0.000620 8.200420 0.250369 -0.029266 35 H 0.000001 0.000615 -0.000080 0.250369 0.306127 0.001366 36 O -0.000031 -0.028961 0.001243 -0.029266 0.001366 8.013581 Mulliken charges: 1 1 P 1.182189 2 O -0.514207 3 C -0.065145 4 C 0.080696 5 O -0.501963 6 C 0.288080 7 N -0.531954 8 C 0.520883 9 N -0.516212 10 C 0.162463 11 N -0.505990 12 C 0.478653 13 N -0.771586 14 H 0.351527 15 H 0.342632 16 C 0.190863 17 N -0.536910 18 C 0.208984 19 H 0.192775 20 H 0.144572 21 C -0.341166 22 C 0.111041 23 O -0.621403 24 H 0.401446 25 H 0.154713 26 H 0.167732 27 H 0.193411 28 H 0.172400 29 H 0.171734 30 H 0.171175 31 H 0.175105 32 O -0.665609 33 H 0.451111 34 O -0.657033 35 H 0.448502 36 O -0.533507 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 1.182189 2 O -0.514207 3 C 0.281135 4 C 0.252429 5 O -0.501963 6 C 0.460480 7 N -0.531954 8 C 0.520883 9 N -0.516212 10 C 0.307034 11 N -0.505990 12 C 0.478653 13 N -0.077427 16 C 0.190863 17 N -0.536910 18 C 0.401759 21 C 0.019976 22 C 0.265754 23 O -0.219957 32 O -0.214498 34 O -0.208531 36 O -0.533507 Electronic spatial extent (au): = 8469.3946 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4268 Y= -0.0446 Z= 1.6024 Tot= 2.1460 Quadrupole moment (field-independent basis, Debye-Ang): XX= -129.3989 YY= -125.9411 ZZ= -137.4604 XY= 10.0642 XZ= 11.8887 YZ= -5.1074 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5346 YY= 4.9924 ZZ= -6.5269 XY= 10.0642 XZ= 11.8887 YZ= -5.1074 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 145.6569 YYY= -94.5948 ZZZ= 0.2072 XYY= -39.9717 XXY= -43.4863 XXZ= 25.8612 XZZ= 4.5844 YZZ= 22.6775 YYZ= -9.2810 XYZ= -28.3392 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6715.8116 YYYY= -2959.5772 ZZZZ= -420.1195 XXXY= 146.3666 XXXZ= 263.1192 YYYX= 71.4915 YYYZ= -138.2233 ZZZX= 15.0422 ZZZY= -9.6769 XXYY= -1511.5271 XXZZ= -1392.5673 YYZZ= -553.9831 XXYZ= -67.1384 YYXZ= 69.4815 ZZXY= 22.4340 N-N= 2.076520391235D+03 E-N=-7.568551391613D+03 KE= 1.444752801028D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.002299298 -0.000346776 -0.001559366 2 8 -0.000057214 0.000106109 0.001668664 3 6 -0.000637781 0.000089813 -0.000907227 4 6 0.000929438 0.000752318 0.000380650 5 8 -0.000641666 -0.000299048 -0.000226126 6 6 0.000798119 -0.000234515 0.000724620 7 7 0.000047742 -0.000405745 -0.000921397 8 6 0.000252723 0.000419170 -0.000149958 9 7 -0.000063518 -0.000147892 0.000431270 10 6 0.000521892 0.000305594 -0.000308227 11 7 -0.000040665 -0.000158295 0.000032766 12 6 0.000008778 -0.000663729 -0.000458669 13 7 -0.000461779 -0.000056617 0.000433721 14 1 0.000300594 0.000225331 0.000156774 15 1 0.000149747 0.000284658 -0.000025457 16 6 -0.000494157 0.000589674 -0.000436876 17 7 0.000274097 -0.000978477 -0.000316378 18 6 -0.000293568 0.000817378 0.001226960 19 1 0.000032790 0.000081871 -0.000183565 20 1 -0.000210501 -0.000035063 0.000074524 21 6 -0.000323639 0.000176181 -0.000066452 22 6 0.000167588 -0.000991552 -0.001888899 23 8 -0.000408068 0.000810174 0.001294178 24 1 0.000153086 -0.000229777 -0.000012738 25 1 -0.000096771 0.000048949 0.000347937 26 1 0.000070651 -0.000154162 0.000071820 27 1 0.000031801 -0.000027883 -0.000008903 28 1 -0.000335100 0.000256076 -0.000086753 29 1 -0.000164905 -0.000171230 -0.000161747 30 1 -0.000008666 -0.000078061 0.000105861 31 1 0.000261396 -0.000019908 0.000148095 32 8 -0.000927080 0.000830917 0.000057006 33 1 0.000064714 0.000052725 0.000284993 34 8 -0.001202223 -0.000679362 0.000407232 35 1 0.000265905 -0.000189723 0.000029918 36 8 -0.000263059 0.000020876 -0.000158250 ------------------------------------------------------------------- Cartesian Forces: Max 0.002299298 RMS 0.000565568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001430696 RMS 0.000278453 Search for a local minimum. Step number 1 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00386 0.00448 0.00785 0.00854 0.01142 Eigenvalues --- 0.01446 0.01479 0.01967 0.02055 0.02092 Eigenvalues --- 0.02137 0.02166 0.02205 0.02295 0.02326 Eigenvalues --- 0.02477 0.02485 0.02901 0.03128 0.03137 Eigenvalues --- 0.03243 0.03371 0.03461 0.04244 0.04810 Eigenvalues --- 0.05034 0.05312 0.05331 0.05407 0.05796 Eigenvalues --- 0.06022 0.06688 0.06749 0.07498 0.08080 Eigenvalues --- 0.08567 0.11181 0.11641 0.13043 0.13132 Eigenvalues --- 0.13604 0.15119 0.15813 0.15995 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16246 0.18336 0.20328 0.21250 0.21521 Eigenvalues --- 0.22004 0.23146 0.23619 0.24992 0.24995 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25681 Eigenvalues --- 0.27717 0.27825 0.29982 0.34146 0.34181 Eigenvalues --- 0.34215 0.34262 0.34334 0.34359 0.34631 Eigenvalues --- 0.35033 0.36057 0.36546 0.37920 0.39152 Eigenvalues --- 0.39369 0.40438 0.42903 0.43050 0.44238 Eigenvalues --- 0.45875 0.45964 0.47272 0.47391 0.47409 Eigenvalues --- 0.48513 0.50609 0.52700 0.52982 0.53044 Eigenvalues --- 0.53065 0.53091 0.54473 0.56654 0.57250 Eigenvalues --- 0.61133 0.86040 RFO step: Lambda=-1.91438731D-04 EMin= 3.86242618D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06804621 RMS(Int)= 0.00063402 Iteration 2 RMS(Cart)= 0.00138000 RMS(Int)= 0.00000839 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000838 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.02956 0.00094 0.00000 0.00185 0.00185 3.03141 R2 3.06293 -0.00126 0.00000 -0.00266 -0.00266 3.06027 R3 3.06423 -0.00133 0.00000 -0.00282 -0.00282 3.06141 R4 2.78513 0.00030 0.00000 0.00035 0.00035 2.78549 R5 2.72419 -0.00054 0.00000 -0.00137 -0.00137 2.72282 R6 2.88000 -0.00013 0.00000 -0.00045 -0.00045 2.87955 R7 2.07026 0.00002 0.00000 0.00007 0.00007 2.07034 R8 2.07084 0.00009 0.00000 0.00025 0.00025 2.07109 R9 2.71840 0.00030 0.00000 0.00054 0.00053 2.71894 R10 2.91368 -0.00020 0.00000 -0.00154 -0.00155 2.91213 R11 2.06770 -0.00008 0.00000 -0.00023 -0.00023 2.06747 R12 2.68326 0.00004 0.00000 0.00053 0.00052 2.68378 R13 2.76536 0.00005 0.00000 0.00013 0.00013 2.76548 R14 2.91868 -0.00031 0.00000 -0.00034 -0.00034 2.91834 R15 2.06969 -0.00003 0.00000 -0.00010 -0.00010 2.06959 R16 2.60774 -0.00034 0.00000 -0.00076 -0.00076 2.60698 R17 2.61733 -0.00052 0.00000 -0.00109 -0.00109 2.61624 R18 2.53197 0.00026 0.00000 0.00046 0.00046 2.53243 R19 2.64377 0.00019 0.00000 0.00042 0.00041 2.64418 R20 2.52753 -0.00005 0.00000 -0.00010 -0.00010 2.52743 R21 2.53718 0.00011 0.00000 0.00018 0.00018 2.53736 R22 2.05622 -0.00001 0.00000 -0.00002 -0.00002 2.05620 R23 2.54225 0.00003 0.00000 0.00005 0.00005 2.54230 R24 2.57235 -0.00072 0.00000 -0.00136 -0.00136 2.57099 R25 2.66391 0.00021 0.00000 0.00050 0.00050 2.66441 R26 1.90872 -0.00024 0.00000 -0.00051 -0.00051 1.90821 R27 1.90973 -0.00027 0.00000 -0.00060 -0.00060 1.90913 R28 2.61683 -0.00038 0.00000 -0.00073 -0.00073 2.61610 R29 2.47930 0.00073 0.00000 0.00118 0.00118 2.48048 R30 2.03992 0.00014 0.00000 0.00038 0.00038 2.04030 R31 2.90967 -0.00010 0.00000 -0.00060 -0.00059 2.90908 R32 2.06890 0.00003 0.00000 0.00008 0.00008 2.06898 R33 2.06278 0.00002 0.00000 0.00004 0.00004 2.06282 R34 2.67607 0.00143 0.00000 0.00332 0.00332 2.67940 R35 2.06729 -0.00018 0.00000 -0.00052 -0.00052 2.06677 R36 1.83568 -0.00005 0.00000 -0.00009 -0.00009 1.83559 R37 1.83613 -0.00022 0.00000 -0.00041 -0.00041 1.83571 R38 1.83593 -0.00027 0.00000 -0.00051 -0.00051 1.83542 A1 1.80219 -0.00021 0.00000 -0.00121 -0.00121 1.80098 A2 1.80747 -0.00011 0.00000 -0.00050 -0.00050 1.80697 A3 1.99391 0.00011 0.00000 0.00025 0.00025 1.99416 A4 1.77355 0.00034 0.00000 0.00180 0.00180 1.77535 A5 2.02912 -0.00011 0.00000 -0.00052 -0.00052 2.02861 A6 2.02538 -0.00002 0.00000 0.00017 0.00017 2.02554 A7 2.12319 -0.00101 0.00000 -0.00405 -0.00405 2.11914 A8 1.88512 -0.00022 0.00000 -0.00092 -0.00093 1.88419 A9 1.90738 0.00008 0.00000 -0.00167 -0.00168 1.90570 A10 1.90375 0.00029 0.00000 0.00475 0.00474 1.90849 A11 1.95075 -0.00036 0.00000 -0.00459 -0.00459 1.94615 A12 1.91512 0.00022 0.00000 0.00279 0.00278 1.91791 A13 1.90121 -0.00000 0.00000 -0.00015 -0.00014 1.90107 A14 1.96353 -0.00050 0.00000 -0.00617 -0.00615 1.95738 A15 1.97362 0.00013 0.00000 0.00105 0.00104 1.97466 A16 1.90031 0.00016 0.00000 0.00314 0.00312 1.90343 A17 1.82282 0.00018 0.00000 -0.00240 -0.00244 1.82038 A18 1.86176 -0.00003 0.00000 0.00043 0.00044 1.86220 A19 1.93825 0.00005 0.00000 0.00372 0.00372 1.94197 A20 1.93608 -0.00042 0.00000 -0.00281 -0.00287 1.93321 A21 1.91318 -0.00050 0.00000 -0.00609 -0.00608 1.90710 A22 1.86387 0.00028 0.00000 0.00024 0.00021 1.86408 A23 1.90203 -0.00011 0.00000 -0.00040 -0.00039 1.90164 A24 1.98747 -0.00003 0.00000 -0.00047 -0.00047 1.98699 A25 1.84888 0.00034 0.00000 0.00465 0.00464 1.85353 A26 1.94765 -0.00001 0.00000 0.00184 0.00184 1.94948 A27 2.18261 0.00031 0.00000 0.00134 0.00134 2.18395 A28 2.25041 -0.00054 0.00000 -0.00208 -0.00208 2.24833 A29 1.85013 0.00023 0.00000 0.00074 0.00074 1.85087 A30 2.23182 0.00009 0.00000 0.00044 0.00044 2.23225 A31 1.83397 -0.00013 0.00000 -0.00075 -0.00075 1.83322 A32 2.21740 0.00005 0.00000 0.00032 0.00031 2.21771 A33 1.93917 -0.00010 0.00000 -0.00043 -0.00043 1.93874 A34 2.24731 0.00015 0.00000 0.00058 0.00056 2.24787 A35 2.02355 -0.00008 0.00000 -0.00030 -0.00033 2.02321 A36 2.01232 -0.00007 0.00000 -0.00023 -0.00026 2.01206 A37 2.06744 -0.00005 0.00000 -0.00028 -0.00028 2.06716 A38 2.07095 0.00014 0.00000 0.00054 0.00054 2.07149 A39 2.07583 0.00006 0.00000 0.00023 0.00023 2.07607 A40 2.13608 -0.00020 0.00000 -0.00080 -0.00080 2.13528 A41 2.06270 -0.00021 0.00000 -0.00034 -0.00035 2.06235 A42 2.03854 0.00007 0.00000 0.00143 0.00142 2.03996 A43 2.05519 0.00023 0.00000 0.00252 0.00251 2.05770 A44 2.01913 -0.00010 0.00000 -0.00037 -0.00038 2.01876 A45 1.94034 0.00021 0.00000 0.00084 0.00084 1.94118 A46 2.32360 -0.00010 0.00000 -0.00045 -0.00044 2.32316 A47 1.81559 -0.00029 0.00000 -0.00085 -0.00085 1.81474 A48 1.98469 -0.00001 0.00000 0.00003 0.00003 1.98472 A49 2.10471 0.00011 0.00000 0.00066 0.00066 2.10536 A50 2.19349 -0.00009 0.00000 -0.00059 -0.00059 2.19290 A51 1.80299 0.00001 0.00000 -0.00048 -0.00049 1.80250 A52 1.91827 -0.00000 0.00000 0.00022 0.00022 1.91849 A53 1.96299 -0.00003 0.00000 -0.00033 -0.00032 1.96267 A54 1.93402 -0.00007 0.00000 0.00124 0.00124 1.93526 A55 1.95610 0.00014 0.00000 0.00026 0.00027 1.95638 A56 1.88908 -0.00005 0.00000 -0.00084 -0.00084 1.88825 A57 1.77181 -0.00005 0.00000 -0.00129 -0.00132 1.77049 A58 1.95400 -0.00004 0.00000 -0.00073 -0.00072 1.95328 A59 1.96559 0.00009 0.00000 0.00201 0.00202 1.96761 A60 1.97957 0.00012 0.00000 -0.00088 -0.00087 1.97871 A61 1.95614 -0.00005 0.00000 0.00197 0.00197 1.95812 A62 1.84099 -0.00007 0.00000 -0.00096 -0.00097 1.84002 A63 1.88911 -0.00022 0.00000 -0.00137 -0.00137 1.88774 A64 1.92627 0.00001 0.00000 0.00006 0.00006 1.92634 A65 1.90896 0.00020 0.00000 0.00128 0.00128 1.91023 D1 0.96199 0.00024 0.00000 0.00331 0.00331 0.96529 D2 -0.88183 -0.00002 0.00000 0.00191 0.00191 -0.87992 D3 -3.10111 0.00002 0.00000 0.00191 0.00191 -3.09919 D4 2.07552 -0.00012 0.00000 -0.00386 -0.00386 2.07166 D5 -2.33808 -0.00020 0.00000 -0.00418 -0.00418 -2.34226 D6 -0.12217 -0.00003 0.00000 -0.00290 -0.00290 -0.12507 D7 -2.15448 -0.00015 0.00000 -0.00306 -0.00306 -2.15754 D8 2.26324 0.00000 0.00000 -0.00219 -0.00219 2.26104 D9 0.04489 -0.00011 0.00000 -0.00302 -0.00302 0.04187 D10 -3.08832 0.00067 0.00000 0.03772 0.03772 -3.05060 D11 -0.96255 0.00014 0.00000 0.03057 0.03057 -0.93198 D12 1.11426 0.00036 0.00000 0.03222 0.03222 1.14648 D13 1.02686 -0.00028 0.00000 -0.00224 -0.00223 1.02463 D14 3.08685 -0.00030 0.00000 -0.00895 -0.00896 3.07789 D15 -1.03305 -0.00003 0.00000 -0.00107 -0.00106 -1.03411 D16 -1.07191 -0.00001 0.00000 0.00322 0.00322 -1.06869 D17 0.98809 -0.00004 0.00000 -0.00349 -0.00351 0.98458 D18 -3.13182 0.00023 0.00000 0.00439 0.00439 -3.12742 D19 3.10024 0.00007 0.00000 0.00452 0.00453 3.10477 D20 -1.12295 0.00005 0.00000 -0.00219 -0.00220 -1.12515 D21 1.04033 0.00032 0.00000 0.00570 0.00570 1.04603 D22 1.69773 -0.00003 0.00000 -0.02078 -0.02076 1.67696 D23 -0.44926 -0.00002 0.00000 -0.01693 -0.01692 -0.46618 D24 -2.50295 -0.00014 0.00000 -0.02021 -0.02020 -2.52314 D25 -1.52131 0.00046 0.00000 0.02000 0.02001 -1.50131 D26 2.64478 0.00037 0.00000 0.02216 0.02216 2.66694 D27 0.57362 0.00041 0.00000 0.02252 0.02252 0.59614 D28 0.61910 0.00004 0.00000 0.01140 0.01141 0.63051 D29 -1.49799 -0.00005 0.00000 0.01356 0.01356 -1.48442 D30 2.71404 -0.00001 0.00000 0.01392 0.01392 2.72796 D31 2.61954 0.00012 0.00000 0.01231 0.01231 2.63185 D32 0.50245 0.00003 0.00000 0.01446 0.01446 0.51691 D33 -1.56871 0.00008 0.00000 0.01483 0.01482 -1.55389 D34 -2.07805 0.00017 0.00000 0.01953 0.01952 -2.05853 D35 0.08273 0.00000 0.00000 0.01544 0.01544 0.09817 D36 2.18901 0.00010 0.00000 0.01754 0.01753 2.20654 D37 -2.84238 -0.00014 0.00000 -0.02388 -0.02388 -2.86626 D38 0.28798 -0.00014 0.00000 -0.02349 -0.02349 0.26449 D39 1.35432 -0.00012 0.00000 -0.01954 -0.01953 1.33478 D40 -1.79851 -0.00011 0.00000 -0.01915 -0.01915 -1.81766 D41 -0.79269 -0.00034 0.00000 -0.02488 -0.02488 -0.81758 D42 2.33767 -0.00033 0.00000 -0.02449 -0.02450 2.31317 D43 0.31613 -0.00004 0.00000 -0.00765 -0.00766 0.30847 D44 -1.74841 0.00003 0.00000 -0.00894 -0.00894 -1.75735 D45 2.42881 0.00012 0.00000 -0.00781 -0.00781 2.42100 D46 2.43033 -0.00049 0.00000 -0.01544 -0.01544 2.41489 D47 0.36578 -0.00042 0.00000 -0.01672 -0.01672 0.34906 D48 -1.74018 -0.00033 0.00000 -0.01559 -0.01559 -1.75577 D49 -1.76075 -0.00007 0.00000 -0.00835 -0.00835 -1.76911 D50 2.45789 -0.00000 0.00000 -0.00964 -0.00963 2.44825 D51 0.35193 0.00009 0.00000 -0.00851 -0.00851 0.34342 D52 -0.00022 0.00000 0.00000 0.00024 0.00024 0.00003 D53 -3.14122 -0.00002 0.00000 -0.00064 -0.00064 3.14133 D54 -3.13272 0.00000 0.00000 -0.00005 -0.00005 -3.13277 D55 0.00947 -0.00002 0.00000 -0.00093 -0.00093 0.00853 D56 -3.13989 -0.00003 0.00000 -0.00107 -0.00107 -3.14096 D57 -0.02325 0.00007 0.00000 0.00314 0.00314 -0.02011 D58 -0.00786 -0.00002 0.00000 -0.00074 -0.00074 -0.00860 D59 3.10878 0.00007 0.00000 0.00348 0.00348 3.11225 D60 3.12926 0.00007 0.00000 0.00256 0.00256 3.13182 D61 -0.01305 0.00009 0.00000 0.00362 0.00362 -0.00943 D62 -3.13656 0.00002 0.00000 0.00106 0.00106 -3.13550 D63 -0.00859 0.00004 0.00000 0.00225 0.00225 -0.00634 D64 0.00562 0.00000 0.00000 0.00019 0.00019 0.00581 D65 3.13358 0.00002 0.00000 0.00138 0.00138 3.13497 D66 0.00977 -0.00017 0.00000 -0.00688 -0.00688 0.00289 D67 -3.13611 0.00020 0.00000 0.00791 0.00791 -3.12821 D68 0.00122 0.00014 0.00000 0.00584 0.00584 0.00706 D69 -3.13611 -0.00022 0.00000 -0.00886 -0.00886 3.13821 D70 3.10502 -0.00005 0.00000 -0.00172 -0.00172 3.10330 D71 -0.00984 -0.00003 0.00000 -0.00091 -0.00091 -0.01075 D72 2.87239 0.00018 0.00000 0.00608 0.00609 2.87847 D73 0.26129 -0.00008 0.00000 -0.00161 -0.00161 0.25968 D74 -0.29691 0.00016 0.00000 0.00527 0.00527 -0.29165 D75 -2.90801 -0.00009 0.00000 -0.00243 -0.00243 -2.91044 D76 0.00672 -0.00004 0.00000 -0.00167 -0.00167 0.00505 D77 -3.11746 -0.00007 0.00000 -0.00321 -0.00321 -3.12067 D78 -3.10709 -0.00002 0.00000 -0.00086 -0.00086 -3.10795 D79 0.05191 -0.00005 0.00000 -0.00239 -0.00239 0.04952 D80 0.00392 -0.00005 0.00000 -0.00264 -0.00264 0.00128 D81 3.12869 -0.00003 0.00000 -0.00117 -0.00117 3.12752 D82 0.00247 0.00004 0.00000 0.00206 0.00206 0.00453 D83 -3.11268 -0.00006 0.00000 -0.00243 -0.00243 -3.11510 D84 -0.55909 0.00004 0.00000 -0.00236 -0.00236 -0.56145 D85 1.54006 0.00002 0.00000 -0.00446 -0.00446 1.53560 D86 -2.66069 -0.00002 0.00000 -0.00491 -0.00490 -2.66559 D87 1.49445 0.00001 0.00000 -0.00179 -0.00179 1.49266 D88 -2.68959 -0.00001 0.00000 -0.00389 -0.00389 -2.69348 D89 -0.60715 -0.00005 0.00000 -0.00434 -0.00434 -0.61149 D90 -2.67643 -0.00001 0.00000 -0.00181 -0.00181 -2.67824 D91 -0.57729 -0.00002 0.00000 -0.00391 -0.00391 -0.58119 D92 1.50515 -0.00006 0.00000 -0.00435 -0.00435 1.50080 D93 0.84773 0.00012 0.00000 0.00811 0.00810 0.85582 D94 -1.14468 0.00013 0.00000 0.01077 0.01078 -1.13391 D95 2.99129 0.00017 0.00000 0.00951 0.00952 3.00080 Item Value Threshold Converged? Maximum Force 0.001431 0.000450 NO RMS Force 0.000278 0.000300 YES Maximum Displacement 0.312891 0.001800 NO RMS Displacement 0.068443 0.001200 NO Predicted change in Energy=-9.700985D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.019844 -0.098217 0.019426 2 8 0 0.009814 -0.016800 1.621480 3 6 0 1.234303 -0.009648 2.380847 4 6 0 0.870231 -0.057346 3.859737 5 8 0 0.094175 -1.223019 4.190025 6 6 0 0.927956 -2.257416 4.691812 7 7 0 0.849311 -3.415920 3.801132 8 6 0 1.267380 -4.691569 4.119104 9 7 0 1.811786 -5.117180 5.267301 10 6 0 2.080715 -6.426318 5.216005 11 7 0 1.878107 -7.287802 4.206217 12 6 0 1.340395 -6.821670 3.064512 13 7 0 1.174702 -7.680426 2.022366 14 1 0 0.570867 -7.398389 1.263752 15 1 0 1.246542 -8.667018 2.227593 16 6 0 1.000125 -5.456131 2.978096 17 7 0 0.425810 -4.685494 1.981711 18 6 0 0.351560 -3.486709 2.511191 19 1 0 -0.067771 -2.613306 2.034703 20 1 0 2.514598 -6.858373 6.115464 21 6 0 2.347812 -1.663702 4.820033 22 6 0 2.100426 -0.144725 4.783735 23 8 0 1.843432 0.413977 6.061302 24 1 0 1.007899 0.044170 6.390930 25 1 0 2.961828 0.404901 4.393804 26 1 0 2.962292 -1.979435 3.970660 27 1 0 2.849034 -1.976205 5.738022 28 1 0 0.539023 -2.589593 5.660216 29 1 0 0.251693 0.811513 4.103585 30 1 0 1.843886 -0.872012 2.089261 31 1 0 1.791069 0.908983 2.163388 32 8 0 0.886165 -1.433886 -0.277232 33 1 0 0.346878 -2.088449 -0.750908 34 8 0 1.056507 1.069197 -0.412971 35 1 0 0.613451 1.687828 -1.016584 36 8 0 -1.317122 -0.038267 -0.598354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.604153 0.000000 3 C 2.656890 1.440855 0.000000 4 C 3.933550 2.398281 1.523791 0.000000 5 O 4.320254 2.838926 2.458717 1.438800 0.000000 6 C 5.226662 3.910278 3.238344 2.352868 1.420196 7 N 5.098673 4.124276 3.710542 3.359150 2.351655 8 C 6.281925 5.447298 4.994299 4.658436 3.662278 9 N 7.479387 6.523265 5.895082 5.335698 4.390353 10 C 8.443725 7.634865 7.065989 6.623333 5.663329 11 N 8.524816 7.939700 7.531134 7.308581 6.321730 12 C 7.498082 7.082305 6.847066 6.827116 5.845061 13 N 7.926875 7.762012 7.679381 7.847291 6.896694 14 H 7.425933 7.411518 7.502103 7.792282 6.850219 15 H 8.933372 8.759174 8.658735 8.771086 7.784100 16 C 6.198542 5.692753 5.484134 5.471840 4.495415 17 N 5.005844 4.701013 4.761986 5.014404 4.120117 18 C 4.219100 3.598423 3.589733 3.721307 2.830022 19 H 3.224080 2.630326 2.931596 3.277732 2.569929 20 H 9.438495 8.560196 7.905161 7.351613 6.428295 21 C 5.560216 4.290601 3.150465 2.384491 2.381174 22 C 5.199002 3.793003 2.557789 1.541034 2.353774 23 O 6.331830 4.822835 3.754496 2.452785 3.039956 24 H 6.449231 4.873145 4.016830 2.536966 2.699008 25 H 5.295619 4.071609 2.684807 2.207641 3.303798 26 H 5.273446 4.252965 3.064884 2.843141 2.974287 27 H 6.650826 5.370880 4.212520 3.335511 3.248512 28 H 6.188296 4.817749 4.230106 3.124691 2.055937 29 H 4.190670 2.627823 2.146545 1.094060 2.042451 30 H 2.865328 2.077023 1.095576 2.178594 2.756430 31 H 2.957746 2.079328 1.095973 2.158549 3.395900 32 O 1.619423 2.526110 3.035628 4.360003 4.541817 33 H 2.159025 3.167580 3.862231 5.065306 5.022514 34 O 1.620029 2.532578 3.000156 4.422650 5.231435 35 H 2.148405 3.198362 3.848300 5.185564 5.987608 36 O 1.474017 2.586288 3.922528 4.965828 5.130689 6 7 8 9 10 6 C 0.000000 7 N 1.463430 0.000000 8 C 2.523550 1.379554 0.000000 9 N 3.048047 2.443418 1.340104 0.000000 10 C 4.356992 3.546931 2.207728 1.337460 0.000000 11 N 5.142312 4.026659 2.668520 2.417002 1.342713 12 C 4.863191 3.518936 2.377988 2.824850 2.309393 13 N 6.049451 4.632051 3.652145 4.183983 3.548659 14 H 6.189403 4.730316 3.995627 4.772022 4.341067 15 H 6.874363 5.496167 4.402549 4.707513 3.827165 16 C 3.629574 2.205129 1.399242 2.452374 2.667804 17 N 3.673195 2.258643 2.297113 3.591989 4.028628 18 C 2.568755 1.384455 2.208120 3.519493 4.352849 19 H 2.859783 2.146043 3.232109 4.500201 5.410706 20 H 5.070802 4.469877 3.199382 2.060360 1.088096 21 C 1.544321 2.520700 3.290382 3.523333 4.786506 22 C 2.417974 3.637514 4.670063 5.004243 6.296480 23 O 3.138461 4.556836 5.492775 5.587945 6.896410 24 H 2.861938 4.324861 5.258874 5.343062 6.663228 25 H 3.363536 4.405980 5.377790 5.707799 6.936709 26 H 2.176203 2.560648 3.201630 3.584744 4.701365 27 H 2.205488 3.134200 3.534930 3.341135 4.546023 28 H 1.095179 2.057981 2.706259 2.857097 4.158678 29 H 3.197134 4.280165 5.596050 6.239994 7.547781 30 H 3.087320 3.223531 4.363673 5.303058 6.378318 31 H 4.142942 4.719523 5.955271 6.778594 7.950409 32 O 5.036998 4.534630 5.485033 6.720511 7.518443 33 H 5.476258 4.768196 5.598265 6.894781 7.578084 34 O 6.094398 6.157749 7.332844 8.432508 9.429588 35 H 6.946196 7.022411 8.215815 9.339772 10.336218 36 O 6.160426 5.954616 7.112474 8.366082 9.282202 11 12 13 14 15 11 N 0.000000 12 C 1.345325 0.000000 13 N 2.327689 1.360509 0.000000 14 H 3.221677 2.041449 1.009780 0.000000 15 H 2.493204 2.028435 1.010269 1.730591 0.000000 16 C 2.373637 1.409947 2.427218 2.625948 3.306626 17 N 3.718817 2.563626 3.087411 2.810037 4.072664 18 C 4.433031 3.522205 4.301601 4.111622 5.264695 19 H 5.509339 4.555630 5.217240 4.888685 6.197745 20 H 2.057852 3.269312 4.384580 5.254409 4.471544 21 C 5.676961 5.540882 6.738255 6.977915 7.548508 22 C 7.169832 6.936496 8.078917 8.206429 8.938258 23 O 7.922117 7.847827 9.070808 9.255753 9.875124 24 H 7.699873 7.636450 8.875897 9.048239 9.657905 25 H 7.770928 7.524586 8.613364 8.741010 9.483374 26 H 5.423071 5.186415 6.284316 6.512398 7.120804 27 H 5.612681 5.736042 7.010537 7.389805 7.723864 28 H 5.097100 5.028952 6.289247 6.515706 7.015596 29 H 8.261638 7.780131 8.791840 8.693044 9.713476 30 H 6.756111 6.050046 6.841548 6.700421 7.819084 31 H 8.447958 7.796033 8.612649 8.444564 9.591685 32 O 7.439999 6.356241 6.662631 6.168415 7.663042 33 H 7.345135 6.160186 6.296550 5.683704 7.277254 34 O 9.583911 8.627820 9.082992 8.645650 10.089726 35 H 10.461306 9.465482 9.864805 9.368088 10.869605 36 O 9.265481 8.154358 8.454582 7.823257 9.434707 16 17 18 19 20 16 C 0.000000 17 N 1.384378 0.000000 18 C 2.125384 1.312611 0.000000 19 H 3.179944 2.130819 1.079682 0.000000 20 H 3.755395 5.115893 5.388658 6.429762 0.000000 21 C 4.426229 4.569616 3.555155 3.807211 5.356358 22 C 5.716819 5.592339 4.403617 4.283941 6.856976 23 O 6.683973 6.682613 5.481270 5.388009 7.303457 24 H 6.473083 6.492285 5.286801 5.214974 7.070441 25 H 6.340678 6.177516 5.049986 4.883995 7.477920 26 H 4.113721 4.208613 3.349306 3.651165 5.348332 27 H 4.810981 5.227058 4.351027 4.756913 4.908144 28 H 3.952648 4.235212 3.279683 3.676018 4.725742 29 H 6.411726 5.894892 4.584802 4.013940 8.245942 30 H 4.745114 4.070031 3.040017 2.586410 7.245460 31 H 6.465602 5.761520 4.638454 3.984767 8.744954 32 O 5.175770 3.985938 3.503597 2.765153 8.540692 33 H 5.066901 3.770686 3.549147 2.864793 8.637028 34 O 7.354075 6.264883 5.459301 4.562450 10.372698 35 H 8.194091 7.045865 6.268143 5.317346 11.292388 36 O 6.893031 5.593860 4.934119 3.889048 10.308796 21 22 23 24 25 21 C 0.000000 22 C 1.539419 0.000000 23 O 2.472226 1.417875 0.000000 24 H 2.679536 1.952530 0.971354 0.000000 25 H 2.199501 1.093686 2.007845 2.817176 0.000000 26 H 1.094855 2.184048 3.369132 3.711110 2.421592 27 H 1.091598 2.196678 2.613181 2.810335 2.736660 28 H 2.198840 3.030441 3.299058 2.773174 4.054723 29 H 3.321702 2.189705 2.554276 2.528361 2.755793 30 H 2.887530 2.802668 4.175030 4.476899 2.862031 31 H 3.739844 2.841165 3.929568 4.385586 2.568955 32 O 5.307668 5.361880 6.671429 6.831095 5.432135 33 H 5.934604 6.122521 7.409994 7.482704 6.286718 34 O 6.043223 5.437750 6.554752 6.880851 5.213120 35 H 6.950313 6.262032 7.296027 7.597925 6.035981 36 O 6.740378 6.376350 7.385434 7.366315 6.589951 26 27 28 29 30 26 H 0.000000 27 H 1.770990 0.000000 28 H 3.016476 2.391328 0.000000 29 H 3.892867 4.145954 3.751424 0.000000 30 H 2.452933 3.942464 4.171867 3.070316 0.000000 31 H 3.602909 4.713980 5.102495 2.478617 1.783319 32 O 4.759466 6.350610 6.058833 4.963460 2.614043 33 H 5.398656 6.955544 6.433551 5.655523 3.433265 34 O 5.669427 7.093824 7.109018 4.594933 3.263345 35 H 6.621063 8.002978 7.929787 5.207199 4.208684 36 O 6.554190 7.827012 7.008868 5.029069 4.232065 31 32 33 34 35 31 H 0.000000 32 O 3.502073 0.000000 33 H 4.423054 0.971418 0.000000 34 O 2.683817 2.512543 3.253999 0.000000 35 H 3.479311 3.219645 3.794985 0.971262 0.000000 36 O 4.264428 2.627803 2.644885 2.625826 2.623249 36 36 O 0.000000 Stoichiometry C10H14N5O6P Framework group C1[X(C10H14N5O6P)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.419110 -1.595928 -0.024584 2 8 0 2.837875 -0.174343 -0.487800 3 6 0 2.344994 0.783482 0.469123 4 6 0 1.752549 1.956271 -0.302574 5 8 0 0.688453 1.546255 -1.179918 6 6 0 -0.575474 1.732011 -0.559481 7 7 0 -1.240465 0.435808 -0.420665 8 6 0 -2.582121 0.256364 -0.154340 9 7 0 -3.518758 1.197763 0.025540 10 6 0 -4.716382 0.647548 0.253048 11 7 0 -5.046432 -0.652386 0.317193 12 6 0 -4.077044 -1.568866 0.143260 13 7 0 -4.397071 -2.886715 0.252078 14 1 0 -3.739923 -3.567462 -0.100621 15 1 0 -5.379359 -3.121677 0.228726 16 6 0 -2.761338 -1.130690 -0.111432 17 7 0 -1.571993 -1.797298 -0.351423 18 6 0 -0.699358 -0.833612 -0.532431 19 1 0 0.345676 -0.967272 -0.768551 20 1 0 -5.539961 1.343786 0.397692 21 6 0 -0.312505 2.445921 0.784434 22 6 0 1.106371 3.016941 0.609685 23 8 0 1.125200 4.305613 0.018635 24 1 0 0.786214 4.227682 -0.888306 25 1 0 1.627774 3.127289 1.564731 26 1 0 -0.343170 1.720901 1.604259 27 1 0 -1.046523 3.226663 0.992391 28 1 0 -1.210886 2.332283 -1.219287 29 1 0 2.529187 2.396703 -0.934888 30 1 0 1.595122 0.302338 1.106680 31 1 0 3.174471 1.130448 1.095813 32 8 0 2.206194 -2.225687 0.844190 33 1 0 1.894492 -3.052275 0.440153 34 8 0 4.486492 -1.210535 1.131557 35 1 0 5.358122 -1.571222 0.900221 36 8 0 3.931662 -2.429017 -1.127298 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3759518 0.1660278 0.1219739 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 696 primitive gaussians, 362 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2085.5985062541 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 7.61D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-13362/484768/Gau-2426.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999987 -0.001734 0.001244 0.004591 Ang= -0.58 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1456.02243158 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.001148879 -0.000319228 -0.001215151 2 8 -0.000132668 0.000854611 0.000972255 3 6 0.000032752 -0.000360567 -0.000528808 4 6 0.000593961 0.000491459 0.000094201 5 8 -0.000632535 0.000184711 0.000987788 6 6 0.000110926 -0.000022206 -0.000258188 7 7 0.000365846 -0.000684285 -0.000381222 8 6 0.000163783 0.000074249 -0.000332075 9 7 0.000261203 -0.000031418 0.000034339 10 6 -0.000774890 -0.000107078 0.000317236 11 7 0.000192028 0.000013078 -0.000070996 12 6 0.000343587 -0.000160263 -0.000239129 13 7 -0.000412271 -0.000072840 0.000257448 14 1 0.000136124 0.000081003 -0.000012779 15 1 0.000120086 0.000049172 -0.000051128 16 6 -0.000036333 0.000061361 -0.000134512 17 7 -0.000034034 -0.000427305 -0.000006045 18 6 -0.000606874 0.000604975 0.000596817 19 1 0.000218415 -0.000435763 0.000367102 20 1 0.000289669 0.000051063 -0.000099638 21 6 0.000079055 -0.000096919 0.000303305 22 6 -0.000064073 -0.000436980 -0.000940286 23 8 -0.000153159 0.000374361 0.000319194 24 1 0.000011854 -0.000176016 -0.000047765 25 1 -0.000011795 0.000039457 0.000175696 26 1 0.000057477 -0.000067223 0.000182109 27 1 0.000024981 0.000021729 -0.000011611 28 1 -0.000341787 0.000124926 -0.000192609 29 1 -0.000100472 -0.000178873 -0.000060839 30 1 0.000222854 0.000226990 0.000054244 31 1 -0.000158647 0.000045494 -0.000126253 32 8 -0.000426404 0.000938860 -0.000419460 33 1 0.000118169 -0.000454753 0.000251901 34 8 -0.000559299 -0.000233955 0.000365666 35 1 0.000161416 -0.000064476 -0.000126023 36 8 -0.000207824 0.000092648 -0.000024784 ------------------------------------------------------------------- Cartesian Forces: Max 0.001215151 RMS 0.000374039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001168912 RMS 0.000283699 Search for a local minimum. Step number 2 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -8.89D-05 DEPred=-9.70D-05 R= 9.16D-01 TightC=F SS= 1.41D+00 RLast= 1.17D-01 DXNew= 5.0454D-01 3.4950D-01 Trust test= 9.16D-01 RLast= 1.17D-01 DXMaxT set to 3.50D-01 ITU= 1 0 Eigenvalues --- 0.00379 0.00411 0.00481 0.00921 0.01307 Eigenvalues --- 0.01459 0.01481 0.01968 0.02060 0.02095 Eigenvalues --- 0.02135 0.02171 0.02203 0.02295 0.02324 Eigenvalues --- 0.02480 0.02625 0.02901 0.03080 0.03132 Eigenvalues --- 0.03196 0.03404 0.03503 0.04241 0.04813 Eigenvalues --- 0.04962 0.05339 0.05393 0.05781 0.05977 Eigenvalues --- 0.06387 0.06743 0.07234 0.07713 0.08190 Eigenvalues --- 0.08732 0.11187 0.11873 0.13009 0.13190 Eigenvalues --- 0.13566 0.15118 0.15838 0.15925 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16084 Eigenvalues --- 0.16953 0.19474 0.20469 0.21260 0.21569 Eigenvalues --- 0.22881 0.23175 0.23624 0.24470 0.24992 Eigenvalues --- 0.24995 0.24999 0.24999 0.25087 0.26251 Eigenvalues --- 0.27677 0.27790 0.30645 0.34145 0.34184 Eigenvalues --- 0.34216 0.34269 0.34325 0.34351 0.34631 Eigenvalues --- 0.35033 0.36216 0.36765 0.38090 0.39112 Eigenvalues --- 0.39457 0.40722 0.42669 0.42907 0.44223 Eigenvalues --- 0.45776 0.45933 0.46211 0.47337 0.47572 Eigenvalues --- 0.48447 0.50565 0.52679 0.52982 0.53057 Eigenvalues --- 0.53085 0.53129 0.54469 0.56645 0.57238 Eigenvalues --- 0.60924 0.86001 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.92848185D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.98171 -0.98171 Iteration 1 RMS(Cart)= 0.05382577 RMS(Int)= 0.00071987 Iteration 2 RMS(Cart)= 0.00137363 RMS(Int)= 0.00001057 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00001057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.03141 0.00117 0.00182 0.00204 0.00386 3.03527 R2 3.06027 -0.00053 -0.00262 -0.00102 -0.00364 3.05663 R3 3.06141 -0.00053 -0.00277 -0.00103 -0.00379 3.05762 R4 2.78549 0.00020 0.00035 0.00021 0.00056 2.78605 R5 2.72282 0.00001 -0.00135 -0.00000 -0.00135 2.72147 R6 2.87955 0.00084 -0.00044 0.00243 0.00199 2.88154 R7 2.07034 -0.00007 0.00007 -0.00017 -0.00010 2.07023 R8 2.07109 -0.00002 0.00025 -0.00004 0.00021 2.07130 R9 2.71894 0.00105 0.00052 0.00279 0.00331 2.72224 R10 2.91213 -0.00030 -0.00152 -0.00075 -0.00228 2.90986 R11 2.06747 -0.00010 -0.00023 -0.00025 -0.00048 2.06700 R12 2.68378 0.00081 0.00051 0.00161 0.00212 2.68590 R13 2.76548 0.00062 0.00012 0.00148 0.00160 2.76708 R14 2.91834 0.00020 -0.00033 -0.00010 -0.00042 2.91792 R15 2.06959 -0.00009 -0.00010 -0.00022 -0.00032 2.06927 R16 2.60698 0.00013 -0.00074 0.00019 -0.00055 2.60643 R17 2.61624 -0.00058 -0.00107 -0.00108 -0.00215 2.61409 R18 2.53243 0.00014 0.00045 0.00023 0.00068 2.53311 R19 2.64418 0.00000 0.00041 0.00003 0.00044 2.64462 R20 2.52743 -0.00001 -0.00010 -0.00002 -0.00012 2.52732 R21 2.53736 0.00005 0.00018 0.00007 0.00025 2.53761 R22 2.05620 0.00001 -0.00002 0.00003 0.00002 2.05622 R23 2.54230 0.00002 0.00005 0.00003 0.00008 2.54237 R24 2.57099 -0.00016 -0.00134 -0.00029 -0.00163 2.56936 R25 2.66441 0.00013 0.00049 0.00027 0.00076 2.66518 R26 1.90821 -0.00005 -0.00050 -0.00010 -0.00060 1.90760 R27 1.90913 -0.00005 -0.00059 -0.00010 -0.00069 1.90844 R28 2.61610 -0.00014 -0.00072 -0.00024 -0.00096 2.61513 R29 2.48048 0.00041 0.00116 0.00059 0.00175 2.48222 R30 2.04030 -0.00060 0.00038 -0.00144 -0.00106 2.03924 R31 2.90908 0.00006 -0.00058 0.00008 -0.00049 2.90859 R32 2.06898 -0.00009 0.00008 -0.00023 -0.00015 2.06883 R33 2.06282 -0.00000 0.00004 -0.00001 0.00003 2.06285 R34 2.67940 0.00035 0.00326 0.00076 0.00402 2.68342 R35 2.06677 -0.00005 -0.00051 -0.00014 -0.00065 2.06611 R36 1.83559 0.00004 -0.00009 0.00007 -0.00002 1.83557 R37 1.83571 0.00012 -0.00041 0.00019 -0.00022 1.83549 R38 1.83542 -0.00004 -0.00050 -0.00007 -0.00057 1.83485 A1 1.80098 0.00018 -0.00119 0.00083 -0.00035 1.80063 A2 1.80697 -0.00008 -0.00049 -0.00055 -0.00104 1.80594 A3 1.99416 -0.00013 0.00024 -0.00060 -0.00036 1.99380 A4 1.77535 -0.00012 0.00177 -0.00042 0.00135 1.77670 A5 2.02861 0.00013 -0.00051 0.00079 0.00028 2.02889 A6 2.02554 0.00003 0.00016 -0.00007 0.00009 2.02563 A7 2.11914 -0.00038 -0.00398 -0.00140 -0.00537 2.11377 A8 1.88419 0.00070 -0.00091 0.00318 0.00226 1.88645 A9 1.90570 0.00006 -0.00165 0.00398 0.00232 1.90802 A10 1.90849 -0.00054 0.00466 -0.00517 -0.00052 1.90797 A11 1.94615 0.00002 -0.00451 0.00219 -0.00233 1.94382 A12 1.91791 -0.00024 0.00273 -0.00288 -0.00015 1.91776 A13 1.90107 -0.00001 -0.00014 -0.00137 -0.00151 1.89956 A14 1.95738 0.00108 -0.00604 0.00914 0.00312 1.96050 A15 1.97466 -0.00026 0.00102 -0.00044 0.00057 1.97522 A16 1.90343 -0.00034 0.00307 -0.00353 -0.00049 1.90295 A17 1.82038 -0.00051 -0.00239 -0.00051 -0.00294 1.81744 A18 1.86220 -0.00017 0.00043 -0.00310 -0.00265 1.85955 A19 1.94197 0.00024 0.00366 -0.00143 0.00222 1.94420 A20 1.93321 0.00015 -0.00281 0.00139 -0.00150 1.93171 A21 1.90710 0.00056 -0.00597 0.00552 -0.00043 1.90666 A22 1.86408 -0.00025 0.00020 -0.00024 -0.00007 1.86401 A23 1.90164 -0.00013 -0.00038 -0.00223 -0.00261 1.89903 A24 1.98699 0.00018 -0.00046 0.00205 0.00159 1.98858 A25 1.85353 -0.00033 0.00456 -0.00341 0.00114 1.85467 A26 1.94948 -0.00002 0.00180 -0.00165 0.00015 1.94963 A27 2.18395 0.00009 0.00131 0.00037 0.00168 2.18562 A28 2.24833 -0.00005 -0.00204 -0.00018 -0.00222 2.24611 A29 1.85087 -0.00004 0.00073 -0.00024 0.00048 1.85135 A30 2.23225 -0.00004 0.00043 -0.00012 0.00031 2.23257 A31 1.83322 0.00011 -0.00074 0.00031 -0.00042 1.83280 A32 2.21771 -0.00007 0.00031 -0.00020 0.00011 2.21782 A33 1.93874 0.00003 -0.00042 0.00008 -0.00033 1.93840 A34 2.24787 0.00002 0.00055 0.00009 0.00062 2.24849 A35 2.02321 -0.00000 -0.00033 0.00006 -0.00030 2.02291 A36 2.01206 -0.00001 -0.00026 -0.00001 -0.00030 2.01176 A37 2.06716 -0.00001 -0.00027 -0.00005 -0.00032 2.06684 A38 2.07149 0.00006 0.00053 0.00023 0.00076 2.07226 A39 2.07607 -0.00001 0.00023 -0.00001 0.00021 2.07628 A40 2.13528 -0.00004 -0.00078 -0.00015 -0.00093 2.13435 A41 2.06235 -0.00003 -0.00034 0.00053 0.00016 2.06251 A42 2.03996 0.00008 0.00139 0.00116 0.00252 2.04248 A43 2.05770 0.00005 0.00247 0.00113 0.00356 2.06126 A44 2.01876 0.00003 -0.00037 0.00010 -0.00027 2.01848 A45 1.94118 -0.00011 0.00082 -0.00034 0.00048 1.94166 A46 2.32316 0.00008 -0.00044 0.00023 -0.00020 2.32296 A47 1.81474 -0.00004 -0.00083 -0.00007 -0.00090 1.81384 A48 1.98472 0.00009 0.00003 0.00030 0.00033 1.98505 A49 2.10536 -0.00015 0.00064 -0.00074 -0.00011 2.10526 A50 2.19290 0.00007 -0.00058 0.00042 -0.00017 2.19273 A51 1.80250 -0.00001 -0.00048 -0.00057 -0.00107 1.80143 A52 1.91849 0.00019 0.00022 0.00123 0.00145 1.91994 A53 1.96267 -0.00015 -0.00032 -0.00051 -0.00083 1.96184 A54 1.93526 0.00013 0.00122 0.00179 0.00301 1.93827 A55 1.95638 -0.00009 0.00027 -0.00111 -0.00083 1.95554 A56 1.88825 -0.00006 -0.00082 -0.00070 -0.00152 1.88672 A57 1.77049 0.00060 -0.00129 0.00248 0.00115 1.77164 A58 1.95328 -0.00019 -0.00071 -0.00213 -0.00283 1.95045 A59 1.96761 -0.00021 0.00198 0.00091 0.00289 1.97050 A60 1.97871 -0.00043 -0.00085 -0.00136 -0.00220 1.97651 A61 1.95812 0.00009 0.00194 0.00115 0.00308 1.96120 A62 1.84002 0.00012 -0.00095 -0.00099 -0.00194 1.83808 A63 1.88774 -0.00025 -0.00135 -0.00136 -0.00270 1.88503 A64 1.92634 0.00069 0.00006 0.00373 0.00379 1.93013 A65 1.91023 0.00020 0.00125 0.00111 0.00236 1.91260 D1 0.96529 -0.00030 0.00325 -0.00554 -0.00230 0.96300 D2 -0.87992 -0.00020 0.00187 -0.00519 -0.00331 -0.88323 D3 -3.09919 -0.00009 0.00188 -0.00430 -0.00242 -3.10162 D4 2.07166 -0.00017 -0.00379 -0.00546 -0.00925 2.06242 D5 -2.34226 -0.00024 -0.00410 -0.00593 -0.01004 -2.35230 D6 -0.12507 -0.00022 -0.00285 -0.00585 -0.00870 -0.13377 D7 -2.15754 0.00001 -0.00301 -0.00231 -0.00532 -2.16287 D8 2.26104 -0.00012 -0.00215 -0.00291 -0.00507 2.25597 D9 0.04187 -0.00020 -0.00297 -0.00356 -0.00653 0.03534 D10 -3.05060 -0.00039 0.03703 -0.01571 0.02132 -3.02928 D11 -0.93198 0.00009 0.03001 -0.00878 0.02124 -0.91074 D12 1.14648 -0.00020 0.03163 -0.01115 0.02048 1.16695 D13 1.02463 0.00047 -0.00219 0.01473 0.01255 1.03718 D14 3.07789 0.00038 -0.00880 0.02013 0.01133 3.08922 D15 -1.03411 0.00025 -0.00104 0.01529 0.01425 -1.01986 D16 -1.06869 -0.00007 0.00316 0.00648 0.00965 -1.05904 D17 0.98458 -0.00015 -0.00344 0.01188 0.00843 0.99301 D18 -3.12742 -0.00029 0.00431 0.00704 0.01135 -3.11607 D19 3.10477 0.00010 0.00445 0.00872 0.01318 3.11795 D20 -1.12515 0.00001 -0.00216 0.01412 0.01196 -1.11319 D21 1.04603 -0.00012 0.00560 0.00928 0.01488 1.06091 D22 1.67696 -0.00004 -0.02038 0.01294 -0.00742 1.66954 D23 -0.46618 0.00000 -0.01661 0.00864 -0.00796 -0.47414 D24 -2.52314 0.00005 -0.01983 0.01190 -0.00792 -2.53106 D25 -1.50131 -0.00080 0.01964 -0.01518 0.00447 -1.49683 D26 2.66694 -0.00055 0.02176 -0.01402 0.00774 2.67469 D27 0.59614 -0.00043 0.02211 -0.01189 0.01022 0.60636 D28 0.63051 0.00003 0.01120 -0.00454 0.00667 0.63718 D29 -1.48442 0.00028 0.01331 -0.00338 0.00994 -1.47449 D30 2.72796 0.00041 0.01366 -0.00126 0.01241 2.74037 D31 2.63185 -0.00034 0.01208 -0.00909 0.00298 2.63483 D32 0.51691 -0.00009 0.01420 -0.00794 0.00625 0.52317 D33 -1.55389 0.00003 0.01455 -0.00581 0.00873 -1.54516 D34 -2.05853 -0.00029 0.01916 -0.01420 0.00496 -2.05357 D35 0.09817 0.00011 0.01516 -0.00857 0.00659 0.10475 D36 2.20654 -0.00014 0.01721 -0.01192 0.00528 2.21182 D37 -2.86626 -0.00024 -0.02344 -0.03267 -0.05611 -2.92237 D38 0.26449 -0.00036 -0.02306 -0.03999 -0.06306 0.20143 D39 1.33478 -0.00044 -0.01918 -0.03758 -0.05675 1.27803 D40 -1.81766 -0.00056 -0.01880 -0.04491 -0.06370 -1.88135 D41 -0.81758 -0.00029 -0.02443 -0.03434 -0.05878 -0.87635 D42 2.31317 -0.00041 -0.02405 -0.04167 -0.06572 2.24745 D43 0.30847 -0.00015 -0.00752 0.00499 -0.00254 0.30593 D44 -1.75735 -0.00038 -0.00878 0.00266 -0.00613 -1.76348 D45 2.42100 -0.00034 -0.00767 0.00304 -0.00464 2.41635 D46 2.41489 0.00049 -0.01516 0.01301 -0.00216 2.41272 D47 0.34906 0.00026 -0.01642 0.01067 -0.00575 0.34332 D48 -1.75577 0.00031 -0.01531 0.01105 -0.00426 -1.76003 D49 -1.76911 0.00018 -0.00820 0.00879 0.00059 -1.76852 D50 2.44825 -0.00005 -0.00946 0.00645 -0.00300 2.44525 D51 0.34342 -0.00001 -0.00835 0.00683 -0.00151 0.34191 D52 0.00003 -0.00007 0.00024 -0.00403 -0.00379 -0.00377 D53 3.14133 -0.00003 -0.00063 -0.00242 -0.00306 3.13828 D54 -3.13277 0.00003 -0.00005 0.00191 0.00186 -3.13091 D55 0.00853 0.00007 -0.00092 0.00352 0.00260 0.01113 D56 -3.14096 0.00006 -0.00105 0.00378 0.00272 -3.13824 D57 -0.02011 0.00003 0.00308 0.00272 0.00580 -0.01431 D58 -0.00860 -0.00004 -0.00072 -0.00245 -0.00318 -0.01177 D59 3.11225 -0.00007 0.00341 -0.00351 -0.00010 3.11216 D60 3.13182 -0.00003 0.00251 -0.00043 0.00207 3.13389 D61 -0.00943 -0.00007 0.00356 -0.00237 0.00118 -0.00825 D62 -3.13550 -0.00007 0.00104 -0.00305 -0.00201 -3.13751 D63 -0.00634 -0.00008 0.00221 -0.00363 -0.00142 -0.00776 D64 0.00581 -0.00003 0.00019 -0.00147 -0.00128 0.00453 D65 3.13497 -0.00004 0.00136 -0.00204 -0.00069 3.13428 D66 0.00289 0.00020 -0.00675 0.00689 0.00013 0.00302 D67 -3.12821 -0.00029 0.00776 -0.00992 -0.00216 -3.13036 D68 0.00706 -0.00020 0.00574 -0.00698 -0.00124 0.00582 D69 3.13821 0.00028 -0.00870 0.00973 0.00103 3.13925 D70 3.10330 0.00012 -0.00169 0.00458 0.00290 3.10620 D71 -0.01075 0.00006 -0.00089 0.00195 0.00106 -0.00969 D72 2.87847 0.00008 0.00598 0.00183 0.00782 2.88629 D73 0.25968 -0.00013 -0.00158 -0.00399 -0.00558 0.25410 D74 -0.29165 0.00015 0.00517 0.00456 0.00974 -0.28190 D75 -2.91044 -0.00007 -0.00239 -0.00126 -0.00366 -2.91410 D76 0.00505 0.00004 -0.00164 0.00169 0.00005 0.00509 D77 -3.12067 0.00005 -0.00315 0.00243 -0.00072 -3.12139 D78 -3.10795 -0.00003 -0.00084 -0.00105 -0.00189 -3.10984 D79 0.04952 -0.00001 -0.00235 -0.00031 -0.00266 0.04686 D80 0.00128 0.00005 -0.00260 0.00216 -0.00043 0.00084 D81 3.12752 0.00004 -0.00115 0.00145 0.00030 3.12782 D82 0.00453 -0.00001 0.00202 0.00020 0.00222 0.00675 D83 -3.11510 0.00003 -0.00238 0.00134 -0.00104 -3.11615 D84 -0.56145 -0.00020 -0.00232 -0.00096 -0.00327 -0.56472 D85 1.53560 -0.00027 -0.00437 -0.00263 -0.00700 1.52860 D86 -2.66559 -0.00036 -0.00481 -0.00405 -0.00886 -2.67445 D87 1.49266 0.00007 -0.00176 0.00099 -0.00077 1.49189 D88 -2.69348 0.00000 -0.00382 -0.00068 -0.00450 -2.69798 D89 -0.61149 -0.00008 -0.00426 -0.00210 -0.00636 -0.61785 D90 -2.67824 0.00002 -0.00178 0.00059 -0.00119 -2.67943 D91 -0.58119 -0.00005 -0.00383 -0.00108 -0.00492 -0.58611 D92 1.50080 -0.00013 -0.00427 -0.00250 -0.00677 1.49403 D93 0.85582 0.00028 0.00795 0.00469 0.01263 0.86845 D94 -1.13391 -0.00007 0.01058 0.00382 0.01441 -1.11950 D95 3.00080 -0.00001 0.00934 0.00390 0.01325 3.01405 Item Value Threshold Converged? Maximum Force 0.001169 0.000450 NO RMS Force 0.000284 0.000300 YES Maximum Displacement 0.278191 0.001800 NO RMS Displacement 0.054014 0.001200 NO Predicted change in Energy=-9.906341D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.055801 -0.113224 0.012406 2 8 0 0.026281 0.002398 1.614160 3 6 0 1.243178 -0.016428 2.384102 4 6 0 0.867989 -0.051909 3.861642 5 8 0 0.076093 -1.207421 4.197614 6 6 0 0.899024 -2.250031 4.703474 7 7 0 0.810823 -3.409393 3.813414 8 6 0 1.271586 -4.675559 4.108176 9 7 0 1.877744 -5.091330 5.229135 10 6 0 2.175417 -6.393345 5.159998 11 7 0 1.948384 -7.256828 4.156961 12 6 0 1.347202 -6.800744 3.043148 13 7 0 1.151911 -7.659638 2.007387 14 1 0 0.512268 -7.386428 1.275797 15 1 0 1.259691 -8.644808 2.201625 16 6 0 0.970160 -5.443309 2.977589 17 7 0 0.332662 -4.684694 2.011570 18 6 0 0.254244 -3.488932 2.549507 19 1 0 -0.206213 -2.624607 2.096272 20 1 0 2.661810 -6.816957 6.036323 21 6 0 2.323583 -1.669402 4.836675 22 6 0 2.089097 -0.148788 4.794695 23 8 0 1.821733 0.412499 6.071363 24 1 0 0.986056 0.037809 6.395026 25 1 0 2.958171 0.395930 4.416030 26 1 0 2.941269 -1.995527 3.993680 27 1 0 2.816015 -1.982704 5.759158 28 1 0 0.502133 -2.575164 5.670847 29 1 0 0.255786 0.823890 4.095302 30 1 0 1.837167 -0.892603 2.101863 31 1 0 1.822803 0.888498 2.168371 32 8 0 0.882392 -1.479863 -0.243216 33 1 0 0.329457 -2.132473 -0.703421 34 8 0 1.132553 1.011747 -0.426963 35 1 0 0.720923 1.629311 -1.053016 36 8 0 -1.270471 -0.024431 -0.625337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.606193 0.000000 3 C 2.654086 1.440140 0.000000 4 C 3.934467 2.400541 1.524844 0.000000 5 O 4.325928 2.853135 2.463611 1.440550 0.000000 6 C 5.223322 3.921604 3.238350 2.354014 1.421318 7 N 5.087480 4.134312 3.707030 3.358316 2.352896 8 C 6.250470 5.445565 4.967972 4.647775 3.669494 9 N 7.437425 6.514754 5.852480 5.318402 4.403945 10 C 8.392282 7.622157 7.017104 6.603704 5.676897 11 N 8.472915 7.928220 7.487572 7.291455 6.332650 12 C 7.454934 7.075986 6.817045 6.815156 5.850963 13 N 7.882245 7.754255 7.653033 7.835586 6.898231 14 H 7.396216 7.412517 7.488622 7.785133 6.848897 15 H 8.889880 8.754461 8.630325 8.760536 7.790995 16 C 6.167510 5.692589 5.466059 5.464356 4.497840 17 N 4.997165 4.713877 4.770800 5.017175 4.115343 18 C 4.227490 3.621633 3.614365 3.729814 2.820158 19 H 3.273865 2.680977 2.997695 3.299881 2.550246 20 H 9.381839 8.544304 7.848467 7.328908 6.444662 21 C 5.553206 4.296174 3.148763 2.384475 2.381813 22 C 5.196715 3.793925 2.558135 1.539830 2.351466 23 O 6.332919 4.822706 3.756940 2.451156 3.030236 24 H 6.451824 4.876382 4.019523 2.537720 2.684632 25 H 5.298575 4.074473 2.690720 2.208340 3.305271 26 H 5.264935 4.260396 3.064488 2.844920 2.978579 27 H 6.643711 5.376268 4.210827 3.335167 3.247561 28 H 6.186948 4.829800 4.230718 3.126322 2.054908 29 H 4.193831 2.623659 2.146924 1.093807 2.041808 30 H 2.854213 2.078026 1.095521 2.177819 2.755479 31 H 2.962082 2.078417 1.096083 2.159445 3.400250 32 O 1.617498 2.525840 3.028962 4.346161 4.521650 33 H 2.159783 3.165560 3.852964 5.045648 4.994003 34 O 1.618023 2.531562 2.995241 4.426454 5.237130 35 H 2.148008 3.200501 3.846425 5.196344 6.002664 36 O 1.474312 2.587978 3.921124 4.970588 5.145246 6 7 8 9 10 6 C 0.000000 7 N 1.464277 0.000000 8 C 2.525148 1.379263 0.000000 9 N 3.050769 2.443665 1.340463 0.000000 10 C 4.359432 3.546742 2.207720 1.337398 0.000000 11 N 5.144692 4.026764 2.668967 2.417422 1.342844 12 C 4.864826 3.518846 2.378321 2.825263 2.309322 13 N 6.049520 4.630622 3.651351 4.183623 3.548242 14 H 6.187174 4.727096 3.993462 4.770836 4.340425 15 H 6.876227 5.496264 4.403409 4.709035 3.828787 16 C 3.630532 2.204724 1.399473 2.452969 2.667981 17 N 3.673514 2.258689 2.297264 3.592403 4.028379 18 C 2.567137 1.383318 2.207378 3.519068 4.352147 19 H 2.856460 2.144488 3.230798 4.499159 5.409434 20 H 5.073530 4.469784 3.199384 2.060121 1.088104 21 C 1.544099 2.522513 3.267169 3.473095 4.737313 22 C 2.416572 3.637093 4.650946 4.966098 6.255829 23 O 3.132343 4.552705 5.481341 5.568179 6.875695 24 H 2.846601 4.310294 5.246623 5.335024 6.655796 25 H 3.365089 4.410752 5.353443 5.651415 6.874624 26 H 2.177003 2.563262 3.159672 3.498776 4.613852 27 H 2.204719 3.137221 3.516031 3.290111 4.497011 28 H 1.095009 2.059439 2.728674 2.901466 4.199923 29 H 3.198846 4.278809 5.592491 6.237479 7.543675 30 H 3.080763 3.212011 4.319251 5.235531 6.302758 31 H 4.138898 4.711914 5.918228 6.717860 7.880318 32 O 5.006314 4.492711 5.412814 6.631745 7.416801 33 H 5.438082 4.718477 5.523256 6.807881 7.479457 34 O 6.084005 6.134393 7.275456 8.354298 9.334725 35 H 6.943932 7.005623 8.166549 9.272037 10.250859 36 O 6.168973 5.957538 7.106419 8.358203 9.268620 11 12 13 14 15 11 N 0.000000 12 C 1.345366 0.000000 13 N 2.327508 1.359647 0.000000 14 H 3.221851 2.040507 1.009461 0.000000 15 H 2.494819 2.028889 1.009903 1.731854 0.000000 16 C 2.374172 1.410350 2.426199 2.623255 3.306893 17 N 3.718754 2.563418 3.085689 2.805883 4.071609 18 C 4.432951 3.522263 4.300522 4.108453 5.264504 19 H 5.508739 4.555194 5.215740 4.885113 6.196999 20 H 2.057782 3.269182 4.384317 5.254277 4.473464 21 C 5.641110 5.522747 6.727601 6.974603 7.532041 22 C 7.137979 6.918587 8.065995 8.200760 8.921563 23 O 7.905666 7.837482 9.062227 9.248535 9.865372 24 H 7.690692 7.624390 8.861692 9.030519 9.646104 25 H 7.723438 7.501476 8.599786 8.741201 9.461679 26 H 5.356657 5.151182 6.263331 6.507591 7.088872 27 H 5.579982 5.722554 7.005184 7.389722 7.711148 28 H 5.128496 5.047224 6.300399 6.516504 7.032067 29 H 8.256312 7.773883 8.782521 8.684739 9.708247 30 H 6.688733 6.002684 6.802298 6.678884 7.774323 31 H 8.385499 7.753443 8.575934 8.425473 9.549981 32 O 7.339701 6.271205 6.582361 6.109983 7.579976 33 H 7.245912 6.071683 6.210834 5.617362 7.191323 34 O 9.489324 8.551185 9.006628 8.591477 10.008731 35 H 10.373716 9.393435 9.789607 9.313992 10.790759 36 O 9.248728 8.138084 8.431818 7.809703 9.418298 16 17 18 19 20 16 C 0.000000 17 N 1.383869 0.000000 18 C 2.124942 1.313535 0.000000 19 H 3.178940 2.131084 1.079120 0.000000 20 H 3.755588 5.115673 5.387950 6.428480 0.000000 21 C 4.419313 4.586608 3.581060 3.849947 5.296308 22 C 5.708402 5.604043 4.423135 4.321992 6.806917 23 O 6.677357 6.684357 5.484675 5.397956 7.278185 24 H 6.459241 6.476392 5.268916 5.195119 7.065737 25 H 6.333879 6.203828 5.087956 4.951591 7.398575 26 H 4.099380 4.238539 3.396469 3.728611 5.243727 27 H 4.808336 5.245208 4.374158 4.791935 4.844646 28 H 3.962190 4.227192 3.261777 3.644419 4.773948 29 H 6.406043 5.890021 4.581475 4.012692 8.242514 30 H 4.714607 4.080643 3.073590 2.678670 7.159467 31 H 6.440001 5.771099 4.665570 4.057587 8.662507 32 O 5.107856 3.956918 3.497174 2.822888 8.431103 33 H 4.992191 3.726260 3.525220 2.892648 8.532784 34 O 7.299664 6.247856 5.466892 4.624076 10.266513 35 H 8.144314 7.029161 6.276335 5.373399 11.196661 36 O 6.882277 5.589398 4.940360 3.911612 10.294608 21 22 23 24 25 21 C 0.000000 22 C 1.539160 0.000000 23 O 2.471966 1.420003 0.000000 24 H 2.670582 1.952583 0.971342 0.000000 25 H 2.201191 1.093341 2.007958 2.816721 0.000000 26 H 1.094775 2.185925 3.371752 3.704561 2.428525 27 H 1.091615 2.195871 2.612100 2.799206 2.735344 28 H 2.198620 3.028763 3.290575 2.754314 4.053899 29 H 3.322938 2.190041 2.554652 2.537705 2.754796 30 H 2.884304 2.805009 4.178572 4.474518 2.876167 31 H 3.730077 2.836274 3.931911 4.391860 2.565863 32 O 5.283772 5.348686 6.658626 6.810311 5.434707 33 H 5.906237 6.104148 7.389281 7.451792 6.285837 34 O 6.026026 5.433923 6.562188 6.892717 5.212168 35 H 6.938190 6.263326 7.310895 7.620794 6.036304 36 O 6.742160 6.378001 7.389074 7.374367 6.593443 26 27 28 29 30 26 H 0.000000 27 H 1.769962 0.000000 28 H 3.016331 2.390159 0.000000 29 H 3.895029 4.147307 3.754543 0.000000 30 H 2.452438 3.939831 4.165451 3.069351 0.000000 31 H 3.591702 4.703618 5.099850 2.484508 1.782401 32 O 4.738794 6.326155 6.026643 4.952035 2.599205 33 H 5.376158 6.926061 6.391955 5.636777 3.417614 34 O 5.644221 7.075936 7.102581 4.610303 3.243145 35 H 6.598373 7.990105 7.933210 5.231657 4.190384 36 O 6.554333 7.829174 7.020705 5.033243 4.224779 31 32 33 34 35 31 H 0.000000 32 O 3.508456 0.000000 33 H 4.427589 0.971301 0.000000 34 O 2.688381 2.510869 3.256918 0.000000 35 H 3.484290 3.216957 3.798222 0.970962 0.000000 36 O 4.266918 2.626617 2.647585 2.624412 2.623627 36 36 O 0.000000 Stoichiometry C10H14N5O6P Framework group C1[X(C10H14N5O6P)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.397892 -1.605625 0.003350 2 8 0 2.853496 -0.171519 -0.472917 3 6 0 2.335412 0.780216 0.475657 4 6 0 1.758842 1.958093 -0.302369 5 8 0 0.703689 1.558499 -1.198002 6 6 0 -0.567587 1.742010 -0.589456 7 7 0 -1.234656 0.444503 -0.464549 8 6 0 -2.565358 0.260922 -0.151667 9 7 0 -3.489845 1.198908 0.098030 10 6 0 -4.679363 0.644710 0.355993 11 7 0 -5.012701 -0.655650 0.390360 12 6 0 -4.055608 -1.568732 0.144868 13 7 0 -4.376359 -2.887918 0.219068 14 1 0 -3.733771 -3.557699 -0.177776 15 1 0 -5.358848 -3.121263 0.232061 16 6 0 -2.749083 -1.126436 -0.149163 17 7 0 -1.574357 -1.788490 -0.460286 18 6 0 -0.705332 -0.820844 -0.644217 19 1 0 0.328245 -0.949312 -0.926553 20 1 0 -5.492746 1.338181 0.559648 21 6 0 -0.318488 2.450827 0.759532 22 6 0 1.103360 3.018586 0.601388 23 8 0 1.129222 4.306989 0.004934 24 1 0 0.788614 4.225306 -0.901057 25 1 0 1.614289 3.134337 1.561048 26 1 0 -0.363396 1.725005 1.577883 27 1 0 -1.052333 3.233731 0.959922 28 1 0 -1.193537 2.345878 -1.254719 29 1 0 2.546063 2.394783 -0.923657 30 1 0 1.570459 0.296816 1.093184 31 1 0 3.148665 1.124597 1.124825 32 8 0 2.144847 -2.223221 0.818673 33 1 0 1.830154 -3.038624 0.394984 34 8 0 4.423877 -1.240895 1.200147 35 1 0 5.298295 -1.614909 1.004508 36 8 0 3.941886 -2.438355 -1.084872 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3731730 0.1676180 0.1228987 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 696 primitive gaussians, 362 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2087.2938007953 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 7.62D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-13362/484768/Gau-2426.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000694 0.000876 0.001000 Ang= -0.17 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1456.02258607 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000705971 -0.000418221 -0.000036278 2 8 -0.000227034 0.000627878 0.000014198 3 6 0.000239328 -0.000793832 0.000251796 4 6 0.000119744 0.000244177 -0.000490709 5 8 0.000089117 -0.000102674 0.000725565 6 6 -0.000644277 0.000441641 -0.000377206 7 7 0.000698769 0.000027548 -0.000234326 8 6 0.000405194 -0.000267567 -0.000342449 9 7 0.000138533 0.000012113 -0.000201667 10 6 -0.000459159 -0.000194200 0.000350000 11 7 0.000050040 0.000145508 -0.000058496 12 6 0.000239748 0.000194381 0.000121651 13 7 -0.000213766 0.000028700 0.000077917 14 1 -0.000032696 -0.000064307 -0.000214310 15 1 0.000079194 -0.000175453 -0.000061995 16 6 0.000224172 -0.000202532 0.000281830 17 7 -0.000224733 0.000316985 0.000295941 18 6 -0.000662876 -0.000229802 -0.000370158 19 1 0.000219587 0.000160695 0.000215737 20 1 0.000204315 0.000029998 -0.000077187 21 6 0.000327334 -0.000448399 0.000533756 22 6 -0.000335433 0.000162958 0.000347759 23 8 0.000144214 -0.000206723 -0.000522166 24 1 -0.000088301 -0.000002992 0.000022682 25 1 0.000087901 -0.000074243 -0.000107139 26 1 -0.000017427 0.000087580 0.000053033 27 1 -0.000003348 -0.000013284 -0.000074257 28 1 -0.000383966 0.000252973 0.000076822 29 1 0.000010832 -0.000032472 0.000075423 30 1 0.000066319 0.000100948 -0.000067328 31 1 -0.000239383 0.000108853 0.000043517 32 8 0.000411839 0.000259816 -0.000746152 33 1 -0.000010831 -0.000430620 0.000361939 34 8 0.000413435 0.000357901 0.000209743 35 1 -0.000013076 0.000007626 -0.000268620 36 8 0.000092663 0.000089039 0.000191132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793832 RMS 0.000295539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000542066 RMS 0.000168479 Search for a local minimum. Step number 3 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.54D-04 DEPred=-9.91D-05 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 1.66D-01 DXNew= 5.8779D-01 4.9908D-01 Trust test= 1.56D+00 RLast= 1.66D-01 DXMaxT set to 4.99D-01 ITU= 1 1 0 Eigenvalues --- 0.00082 0.00403 0.00498 0.00971 0.01321 Eigenvalues --- 0.01460 0.01505 0.01981 0.02060 0.02117 Eigenvalues --- 0.02139 0.02181 0.02206 0.02304 0.02324 Eigenvalues --- 0.02480 0.02654 0.02908 0.03003 0.03132 Eigenvalues --- 0.03168 0.03468 0.03712 0.04290 0.04801 Eigenvalues --- 0.04946 0.05392 0.05464 0.05875 0.06000 Eigenvalues --- 0.06397 0.06748 0.07243 0.07725 0.08192 Eigenvalues --- 0.08889 0.11196 0.11871 0.12996 0.13218 Eigenvalues --- 0.13737 0.15120 0.15762 0.15989 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16499 Eigenvalues --- 0.16946 0.19218 0.20765 0.21275 0.21949 Eigenvalues --- 0.22681 0.23198 0.23723 0.24611 0.24993 Eigenvalues --- 0.24996 0.24999 0.25095 0.25786 0.26353 Eigenvalues --- 0.27756 0.27845 0.30811 0.34151 0.34184 Eigenvalues --- 0.34241 0.34267 0.34336 0.34386 0.34635 Eigenvalues --- 0.35033 0.36228 0.36729 0.38591 0.39160 Eigenvalues --- 0.39510 0.41841 0.42903 0.43935 0.44241 Eigenvalues --- 0.45900 0.46003 0.47333 0.47483 0.48224 Eigenvalues --- 0.50284 0.51652 0.52973 0.52985 0.53075 Eigenvalues --- 0.53088 0.54433 0.55511 0.56697 0.57300 Eigenvalues --- 0.62357 0.86272 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-4.75778646D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -0.69811 -1.30189 Iteration 1 RMS(Cart)= 0.21150881 RMS(Int)= 0.00918638 Iteration 2 RMS(Cart)= 0.02516521 RMS(Int)= 0.00015589 Iteration 3 RMS(Cart)= 0.00026675 RMS(Int)= 0.00011651 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00011651 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.03527 0.00030 0.01012 0.00189 0.01201 3.04727 R2 3.05663 0.00041 -0.01075 0.00061 -0.01014 3.04649 R3 3.05762 0.00054 -0.01125 0.00105 -0.01020 3.04742 R4 2.78605 -0.00016 0.00158 -0.00020 0.00137 2.78742 R5 2.72147 0.00018 -0.00449 0.00040 -0.00409 2.71738 R6 2.88154 0.00005 0.00340 0.00040 0.00380 2.88534 R7 2.07023 -0.00003 -0.00011 -0.00014 -0.00025 2.06998 R8 2.07130 -0.00005 0.00074 -0.00016 0.00058 2.07187 R9 2.72224 0.00016 0.00731 0.00090 0.00812 2.73036 R10 2.90986 -0.00003 -0.00657 -0.00066 -0.00720 2.90265 R11 2.06700 -0.00002 -0.00125 -0.00018 -0.00144 2.06556 R12 2.68590 -0.00030 0.00492 -0.00127 0.00356 2.68946 R13 2.76708 0.00027 0.00337 0.00152 0.00489 2.77197 R14 2.91792 0.00003 -0.00128 0.00021 -0.00103 2.91690 R15 2.06927 0.00013 -0.00077 0.00065 -0.00013 2.06914 R16 2.60643 0.00033 -0.00209 0.00106 -0.00102 2.60541 R17 2.61409 -0.00000 -0.00572 -0.00048 -0.00618 2.60791 R18 2.53311 -0.00001 0.00196 0.00012 0.00208 2.53519 R19 2.64462 -0.00017 0.00141 -0.00054 0.00086 2.64548 R20 2.52732 0.00000 -0.00037 -0.00002 -0.00038 2.52694 R21 2.53761 -0.00002 0.00074 0.00001 0.00074 2.53835 R22 2.05622 0.00002 0.00001 0.00009 0.00010 2.05632 R23 2.54237 -0.00000 0.00022 0.00001 0.00022 2.54260 R24 2.56936 0.00031 -0.00503 0.00060 -0.00443 2.56493 R25 2.66518 -0.00001 0.00218 0.00014 0.00232 2.66749 R26 1.90760 0.00016 -0.00187 0.00045 -0.00142 1.90618 R27 1.90844 0.00017 -0.00216 0.00046 -0.00170 1.90674 R28 2.61513 0.00027 -0.00288 0.00074 -0.00216 2.61298 R29 2.48222 -0.00022 0.00503 -0.00022 0.00481 2.48703 R30 2.03924 -0.00006 -0.00162 -0.00031 -0.00193 2.03731 R31 2.90859 0.00004 -0.00175 0.00071 -0.00092 2.90767 R32 2.06883 -0.00008 -0.00020 -0.00041 -0.00061 2.06822 R33 2.06285 -0.00006 0.00012 -0.00030 -0.00018 2.06267 R34 2.68342 -0.00054 0.01237 -0.00114 0.01123 2.69464 R35 2.06611 0.00007 -0.00198 0.00019 -0.00180 2.06432 R36 1.83557 0.00009 -0.00016 0.00027 0.00010 1.83567 R37 1.83549 0.00012 -0.00098 0.00031 -0.00067 1.83482 R38 1.83485 0.00018 -0.00180 0.00046 -0.00134 1.83351 A1 1.80063 0.00028 -0.00228 0.00243 0.00016 1.80079 A2 1.80594 0.00006 -0.00272 -0.00023 -0.00294 1.80299 A3 1.99380 -0.00029 -0.00039 -0.00237 -0.00277 1.99104 A4 1.77670 -0.00039 0.00504 -0.00280 0.00223 1.77893 A5 2.02889 0.00025 -0.00010 0.00267 0.00256 2.03145 A6 2.02563 0.00008 0.00039 0.00026 0.00064 2.02627 A7 2.11377 0.00011 -0.01602 -0.00064 -0.01666 2.09710 A8 1.88645 0.00025 0.00331 0.00204 0.00534 1.89179 A9 1.90802 -0.00007 0.00245 0.00183 0.00430 1.91232 A10 1.90797 -0.00016 0.00513 -0.00365 0.00146 1.90944 A11 1.94382 0.00017 -0.01064 0.00325 -0.00741 1.93641 A12 1.91776 -0.00026 0.00332 -0.00415 -0.00086 1.91689 A13 1.89956 0.00006 -0.00320 0.00057 -0.00266 1.89689 A14 1.96050 0.00027 -0.00177 0.00378 0.00217 1.96267 A15 1.97522 -0.00005 0.00248 0.00042 0.00291 1.97813 A16 1.90295 -0.00003 0.00310 0.00045 0.00338 1.90633 A17 1.81744 -0.00016 -0.00906 -0.00202 -0.01139 1.80604 A18 1.85955 -0.00005 -0.00473 -0.00238 -0.00699 1.85256 A19 1.94420 0.00003 0.00929 -0.00046 0.00887 1.95307 A20 1.93171 -0.00002 -0.00673 -0.00091 -0.00853 1.92318 A21 1.90666 0.00006 -0.00879 -0.00088 -0.00944 1.89722 A22 1.86401 0.00022 0.00014 0.00219 0.00194 1.86595 A23 1.89903 -0.00018 -0.00573 -0.00374 -0.00937 1.88966 A24 1.98858 -0.00032 0.00256 -0.00290 -0.00028 1.98830 A25 1.85467 0.00027 0.00833 0.00557 0.01378 1.86845 A26 1.94963 -0.00005 0.00269 -0.00051 0.00220 1.95183 A27 2.18562 0.00042 0.00510 0.00339 0.00838 2.19400 A28 2.24611 -0.00046 -0.00715 -0.00416 -0.01139 2.23472 A29 1.85135 0.00005 0.00192 0.00065 0.00254 1.85390 A30 2.23257 0.00003 0.00120 0.00026 0.00144 2.23401 A31 1.83280 -0.00002 -0.00183 -0.00018 -0.00199 1.83081 A32 2.21782 -0.00001 0.00063 -0.00007 0.00055 2.21837 A33 1.93840 0.00007 -0.00123 0.00040 -0.00082 1.93758 A34 2.24849 -0.00012 0.00196 -0.00069 0.00125 2.24974 A35 2.02291 0.00007 -0.00103 0.00056 -0.00051 2.02241 A36 2.01176 0.00005 -0.00094 0.00026 -0.00072 2.01104 A37 2.06684 0.00007 -0.00100 0.00052 -0.00047 2.06637 A38 2.07226 -0.00001 0.00224 0.00011 0.00234 2.07460 A39 2.07628 -0.00005 0.00073 -0.00028 0.00045 2.07673 A40 2.13435 0.00007 -0.00290 0.00022 -0.00268 2.13166 A41 2.06251 0.00018 -0.00014 0.00312 0.00252 2.06503 A42 2.04248 0.00004 0.00688 0.00219 0.00862 2.05110 A43 2.06126 -0.00012 0.01039 0.00081 0.01069 2.07196 A44 2.01848 0.00004 -0.00103 0.00011 -0.00092 2.01756 A45 1.94166 -0.00011 0.00205 -0.00052 0.00153 1.94319 A46 2.32296 0.00007 -0.00098 0.00041 -0.00057 2.32238 A47 1.81384 0.00019 -0.00291 0.00094 -0.00197 1.81187 A48 1.98505 -0.00010 0.00070 -0.00083 -0.00012 1.98492 A49 2.10526 -0.00027 0.00064 -0.00304 -0.00244 2.10281 A50 2.19273 0.00037 -0.00111 0.00385 0.00270 2.19543 A51 1.80143 -0.00023 -0.00278 0.00052 -0.00255 1.79888 A52 1.91994 0.00010 0.00318 -0.00060 0.00265 1.92259 A53 1.96184 0.00007 -0.00207 0.00119 -0.00079 1.96105 A54 1.93827 -0.00003 0.00763 -0.00225 0.00541 1.94368 A55 1.95554 0.00014 -0.00131 0.00191 0.00072 1.95626 A56 1.88672 -0.00005 -0.00414 -0.00079 -0.00497 1.88175 A57 1.77164 0.00018 0.00058 0.00337 0.00357 1.77521 A58 1.95045 -0.00010 -0.00660 -0.00175 -0.00825 1.94220 A59 1.97050 -0.00003 0.00842 0.00035 0.00879 1.97929 A60 1.97651 -0.00007 -0.00553 -0.00057 -0.00600 1.97051 A61 1.96120 -0.00007 0.00874 -0.00165 0.00709 1.96829 A62 1.83808 0.00008 -0.00514 0.00018 -0.00496 1.83311 A63 1.88503 0.00002 -0.00719 -0.00037 -0.00756 1.87748 A64 1.93013 0.00051 0.00767 0.00613 0.01380 1.94393 A65 1.91260 0.00002 0.00639 0.00071 0.00710 1.91970 D1 0.96300 -0.00053 -0.00029 -0.01805 -0.01833 0.94467 D2 -0.88323 -0.00021 -0.00414 -0.01573 -0.01987 -0.90310 D3 -3.10162 -0.00018 -0.00236 -0.01437 -0.01673 -3.11835 D4 2.06242 -0.00028 -0.02352 -0.01693 -0.04044 2.02197 D5 -2.35230 -0.00025 -0.02552 -0.01733 -0.04285 -2.39515 D6 -0.13377 -0.00029 -0.02118 -0.01748 -0.03865 -0.17243 D7 -2.16287 0.00004 -0.01463 -0.00606 -0.02070 -2.18356 D8 2.25597 -0.00015 -0.01299 -0.00772 -0.02071 2.23527 D9 0.03534 -0.00023 -0.01699 -0.00913 -0.02613 0.00921 D10 -3.02928 -0.00029 0.09175 -0.00930 0.08246 -2.94682 D11 -0.91074 0.00003 0.08228 -0.00301 0.07928 -0.83145 D12 1.16695 -0.00003 0.08290 -0.00340 0.07949 1.24644 D13 1.03718 0.00013 0.02220 -0.00882 0.01350 1.05067 D14 3.08922 0.00008 0.01099 -0.00849 0.00235 3.09157 D15 -1.01986 0.00005 0.02712 -0.00846 0.01866 -1.00120 D16 -1.05904 -0.00004 0.02349 -0.01436 0.00928 -1.04976 D17 0.99301 -0.00010 0.01228 -0.01403 -0.00187 0.99114 D18 -3.11607 -0.00012 0.02842 -0.01399 0.01444 -3.10163 D19 3.11795 -0.00006 0.03226 -0.01441 0.01797 3.13592 D20 -1.11319 -0.00012 0.02105 -0.01408 0.00683 -1.10637 D21 1.06091 -0.00014 0.03719 -0.01405 0.02314 1.08405 D22 1.66954 -0.00008 -0.04188 -0.01126 -0.05302 1.61652 D23 -0.47414 -0.00007 -0.03796 -0.01260 -0.05039 -0.52453 D24 -2.53106 -0.00000 -0.04213 -0.01008 -0.05211 -2.58317 D25 -1.49683 -0.00014 0.03499 -0.00435 0.03066 -1.46617 D26 2.67469 -0.00012 0.04434 -0.00483 0.03954 2.71422 D27 0.60636 -0.00013 0.04976 -0.00408 0.04570 0.65207 D28 0.63718 0.00005 0.02818 -0.00081 0.02741 0.66458 D29 -1.47449 0.00007 0.03753 -0.00129 0.03629 -1.43820 D30 2.74037 0.00006 0.04295 -0.00054 0.04245 2.78282 D31 2.63483 -0.00008 0.02199 -0.00490 0.01702 2.65185 D32 0.52317 -0.00006 0.03134 -0.00538 0.02590 0.54906 D33 -1.54516 -0.00008 0.03676 -0.00463 0.03206 -1.51309 D34 -2.05357 0.00035 0.03534 0.02401 0.05934 -1.99423 D35 0.10475 0.00012 0.03327 0.02133 0.05461 0.15936 D36 2.21182 0.00010 0.03338 0.01992 0.05317 2.26499 D37 -2.92237 -0.00020 -0.14331 -0.06296 -0.20639 -3.12876 D38 0.20143 -0.00028 -0.15670 -0.07327 -0.23004 -0.02861 D39 1.27803 -0.00031 -0.13893 -0.06325 -0.20206 1.07597 D40 -1.88135 -0.00039 -0.15232 -0.07356 -0.22571 -2.10706 D41 -0.87635 -0.00024 -0.14995 -0.06478 -0.21480 -1.09116 D42 2.24745 -0.00032 -0.16334 -0.07509 -0.23846 2.00899 D43 0.30593 -0.00013 -0.01506 -0.02108 -0.03628 0.26964 D44 -1.76348 -0.00001 -0.02390 -0.01847 -0.04242 -1.80590 D45 2.41635 -0.00007 -0.01946 -0.01785 -0.03741 2.37895 D46 2.41272 -0.00010 -0.02443 -0.02244 -0.04695 2.36578 D47 0.34332 0.00001 -0.03326 -0.01983 -0.05308 0.29023 D48 -1.76003 -0.00004 -0.02883 -0.01921 -0.04807 -1.80810 D49 -1.76852 -0.00001 -0.00971 -0.01761 -0.02734 -1.79586 D50 2.44525 0.00010 -0.01854 -0.01500 -0.03347 2.41178 D51 0.34191 0.00004 -0.01410 -0.01438 -0.02846 0.31344 D52 -0.00377 -0.00008 -0.00727 -0.00917 -0.01660 -0.02037 D53 3.13828 -0.00011 -0.00694 -0.01156 -0.01868 3.11960 D54 -3.13091 -0.00002 0.00366 -0.00075 0.00294 -3.12797 D55 0.01113 -0.00004 0.00399 -0.00314 0.00086 0.01200 D56 -3.13824 0.00014 0.00404 0.01436 0.01824 -3.12001 D57 -0.01431 0.00013 0.01568 0.01389 0.02945 0.01514 D58 -0.01177 0.00008 -0.00731 0.00563 -0.00169 -0.01346 D59 3.11216 0.00007 0.00434 0.00516 0.00953 3.12169 D60 3.13389 -0.00009 0.00748 -0.00559 0.00187 3.13576 D61 -0.00825 -0.00005 0.00708 -0.00271 0.00439 -0.00386 D62 -3.13751 0.00001 -0.00264 0.00033 -0.00231 -3.13982 D63 -0.00776 -0.00000 0.00010 0.00004 0.00014 -0.00762 D64 0.00453 -0.00002 -0.00232 -0.00203 -0.00437 0.00016 D65 3.13428 -0.00003 0.00043 -0.00231 -0.00192 3.13236 D66 0.00302 0.00013 -0.00869 0.00821 -0.00049 0.00253 D67 -3.13036 -0.00020 0.00598 -0.01297 -0.00700 -3.13736 D68 0.00582 -0.00013 0.00512 -0.00826 -0.00314 0.00268 D69 3.13925 0.00020 -0.00947 0.01281 0.00333 -3.14061 D70 3.10620 0.00006 0.00357 0.00461 0.00820 3.11440 D71 -0.00969 0.00003 0.00093 0.00210 0.00304 -0.00665 D72 2.88629 0.00006 0.02356 0.00465 0.02830 2.91459 D73 0.25410 -0.00011 -0.01326 -0.00785 -0.02122 0.23288 D74 -0.28190 0.00009 0.02634 0.00723 0.03368 -0.24823 D75 -2.91410 -0.00008 -0.01048 -0.00527 -0.01584 -2.92994 D76 0.00509 0.00003 -0.00208 0.00232 0.00024 0.00534 D77 -3.12139 0.00004 -0.00562 0.00270 -0.00289 -3.12428 D78 -3.10984 -0.00000 -0.00490 -0.00027 -0.00517 -3.11501 D79 0.04686 0.00001 -0.00843 0.00010 -0.00831 0.03856 D80 0.00084 0.00005 -0.00431 0.00321 -0.00108 -0.00024 D81 3.12782 0.00004 -0.00092 0.00285 0.00194 3.12976 D82 0.00675 -0.00008 0.00712 -0.00542 0.00169 0.00844 D83 -3.11615 -0.00006 -0.00524 -0.00484 -0.01016 -3.12631 D84 -0.56472 0.00004 -0.00962 0.01267 0.00311 -0.56162 D85 1.52860 -0.00000 -0.01981 0.01238 -0.00740 1.52119 D86 -2.67445 0.00000 -0.02410 0.01103 -0.01303 -2.68749 D87 1.49189 0.00001 -0.00389 0.01121 0.00731 1.49920 D88 -2.69798 -0.00003 -0.01407 0.01092 -0.00319 -2.70118 D89 -0.61785 -0.00002 -0.01836 0.00957 -0.00882 -0.62667 D90 -2.67943 0.00003 -0.00473 0.00994 0.00524 -2.67418 D91 -0.58611 -0.00001 -0.01492 0.00965 -0.00526 -0.59137 D92 1.49403 -0.00000 -0.01921 0.00829 -0.01089 1.48313 D93 0.86845 0.00004 0.03580 0.00216 0.03784 0.90629 D94 -1.11950 -0.00008 0.04285 -0.00059 0.04236 -1.07714 D95 3.01405 -0.00001 0.03888 0.00168 0.04058 3.05462 Item Value Threshold Converged? Maximum Force 0.000542 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.877187 0.001800 NO RMS Displacement 0.230476 0.001200 NO Predicted change in Energy=-3.219078D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.190320 -0.330973 0.029912 2 8 0 0.106682 -0.020957 1.610167 3 6 0 1.292811 -0.077430 2.421145 4 6 0 0.876079 -0.019501 3.888887 5 8 0 0.016145 -1.118935 4.262163 6 6 0 0.791044 -2.195234 4.778512 7 7 0 0.679715 -3.336312 3.863508 8 6 0 1.279459 -4.565991 4.034038 9 7 0 2.085300 -4.960706 5.031339 10 6 0 2.470824 -6.229950 4.862558 11 7 0 2.159239 -7.081481 3.871549 12 6 0 1.353319 -6.647964 2.885199 13 7 0 1.058060 -7.490081 1.862492 14 1 0 0.306755 -7.239311 1.237874 15 1 0 1.283252 -8.466277 1.982566 16 6 0 0.862802 -5.325261 2.934175 17 7 0 0.023564 -4.598408 2.109977 18 6 0 -0.062017 -3.426757 2.703256 19 1 0 -0.646136 -2.587819 2.360783 20 1 0 3.125997 -6.633568 5.631923 21 6 0 2.231940 -1.669089 4.950423 22 6 0 2.057844 -0.142839 4.862318 23 8 0 1.755858 0.454818 6.121257 24 1 0 0.911849 0.083736 6.427129 25 1 0 2.960142 0.366411 4.516141 26 1 0 2.869367 -2.044883 4.144012 27 1 0 2.676233 -1.977420 5.898554 28 1 0 0.354219 -2.505516 5.733398 29 1 0 0.297681 0.891460 4.063112 30 1 0 1.840835 -1.001102 2.205798 31 1 0 1.937490 0.776975 2.183561 32 8 0 0.898503 -1.778236 -0.023706 33 1 0 0.304602 -2.449266 -0.397523 34 8 0 1.375199 0.638763 -0.476290 35 1 0 1.057817 1.199469 -1.201735 36 8 0 -1.098067 -0.204822 -0.677113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.612548 0.000000 3 C 2.645330 1.437977 0.000000 4 C 3.931789 2.405107 1.526855 0.000000 5 O 4.308500 2.871730 2.470618 1.444845 0.000000 6 C 5.136686 3.903107 3.208433 2.352122 1.423202 7 N 4.895716 4.049381 3.616159 3.322716 2.348619 8 C 5.929134 5.282792 4.769568 4.566657 3.678342 9 N 7.073871 6.326173 5.593526 5.213725 4.430829 10 C 7.959466 7.397216 6.723222 6.485440 5.701614 11 N 8.012751 7.692713 7.204936 7.177630 6.348023 12 C 7.029198 6.862728 6.587179 6.720988 5.852712 13 N 7.440709 7.533698 7.437378 7.742672 6.887345 14 H 7.014119 7.230716 7.325638 7.712176 6.832992 15 H 8.437448 8.535012 8.400309 8.668787 7.796509 16 C 5.816347 5.519090 5.290353 5.390987 4.491499 17 N 4.750314 4.605407 4.706065 4.985749 4.091295 18 C 4.098088 3.580891 3.623967 3.727619 2.786099 19 H 3.350519 2.778298 3.172572 3.353878 2.492285 20 H 8.928798 8.307672 7.526792 7.200430 6.477546 21 C 5.492740 4.288399 3.132504 2.384609 2.384559 22 C 5.184129 3.794519 2.559078 1.536018 2.341257 23 O 6.338207 4.826601 3.766766 2.445908 2.993247 24 H 6.451122 4.884914 4.027284 2.540593 2.633587 25 H 5.318319 4.091085 2.714037 2.210361 3.307247 26 H 5.200058 4.260173 3.053632 2.853149 3.002035 27 H 6.582667 5.368482 4.197164 3.333581 3.238956 28 H 6.106166 4.820305 4.212787 3.139240 2.049740 29 H 4.215753 2.624104 2.150602 1.093045 2.039748 30 H 2.812073 2.079122 1.095388 2.174186 2.751730 31 H 2.986362 2.077820 1.096387 2.160810 3.406850 32 O 1.612132 2.526767 3.004250 4.289760 4.425145 33 H 2.164007 3.157004 3.814060 4.960207 4.854448 34 O 1.612627 2.529362 2.985775 4.442657 5.233495 35 H 2.147501 3.209501 3.848501 5.237685 6.026132 36 O 1.475039 2.591693 3.915575 4.977946 5.145242 6 7 8 9 10 6 C 0.000000 7 N 1.466863 0.000000 8 C 2.532446 1.378725 0.000000 9 N 3.063798 2.445027 1.341563 0.000000 10 C 4.371231 3.546733 2.207840 1.337197 0.000000 11 N 5.154605 4.026829 2.669852 2.418319 1.343238 12 C 4.871098 3.518220 2.379054 2.826403 2.309437 13 N 6.050610 4.626122 3.648963 4.182649 3.547425 14 H 6.181696 4.718734 3.988900 4.769239 4.340545 15 H 6.883717 5.497157 4.406901 4.714586 3.834818 16 C 3.633704 2.202975 1.399926 2.454689 2.668868 17 N 3.672240 2.257939 2.297897 3.593935 4.028363 18 C 2.559502 1.380048 2.206443 3.519082 4.351523 19 H 2.839899 2.139230 3.228136 4.497022 5.407350 20 H 5.087153 4.470289 3.199659 2.059665 1.088156 21 C 1.543556 2.523969 3.184183 3.295876 4.567958 22 C 2.413323 3.618720 4.566859 4.820909 6.101104 23 O 3.123556 4.541826 5.458201 5.533928 6.839710 24 H 2.815357 4.280510 5.242326 5.363918 6.688865 25 H 3.366876 4.397322 5.233136 5.423003 6.623551 26 H 2.178216 2.557547 2.982597 3.147083 4.264966 27 H 2.203604 3.158177 3.482542 3.162477 4.381723 28 H 1.094942 2.071874 2.826562 3.085043 4.371475 29 H 3.206693 4.249688 5.545133 6.195232 7.488401 30 H 3.024380 3.090212 4.045496 4.870514 5.898823 31 H 4.108787 4.617721 5.692499 6.407235 7.520536 32 O 4.821487 4.193555 4.937812 6.090163 6.794521 33 H 5.205046 4.368517 5.006955 6.241054 6.830413 34 O 5.998810 5.926109 6.887793 7.886208 8.768290 35 H 6.881754 6.809770 7.791211 8.823531 9.693736 36 O 6.106908 5.795168 6.845974 8.083234 8.929003 11 12 13 14 15 11 N 0.000000 12 C 1.345485 0.000000 13 N 2.327200 1.357302 0.000000 14 H 3.223795 2.039281 1.008708 0.000000 15 H 2.500653 2.031235 1.009003 1.735961 0.000000 16 C 2.375653 1.411577 2.423443 2.617291 3.308824 17 N 3.718857 2.563182 3.081105 2.795556 4.069823 18 C 4.433497 3.523131 4.297913 4.101085 5.265539 19 H 5.508679 4.556052 5.213899 4.879067 6.198536 20 H 2.057708 3.269111 4.383901 5.255732 4.480216 21 C 5.519352 5.461348 6.693076 6.965395 7.477295 22 C 7.009754 6.835350 7.998781 8.158604 8.841526 23 O 7.875259 7.815602 9.041318 9.227510 9.845712 24 H 7.708911 7.619446 8.844207 8.995639 9.643381 25 H 7.518514 7.378572 8.507893 8.696810 9.340629 26 H 5.093706 5.007132 6.175464 6.480332 6.958585 27 H 5.516110 5.713527 7.021233 7.417807 7.705882 28 H 5.259662 5.125458 6.350213 6.528462 7.103697 29 H 8.189621 7.703556 8.698916 8.607641 9.636766 30 H 6.312457 5.708442 6.545032 6.496578 7.489296 31 H 8.040759 7.480860 8.319897 8.234953 9.268556 32 O 6.699767 5.690592 6.017339 5.636052 6.993071 33 H 6.566740 5.431864 5.575409 5.061527 6.544234 34 O 8.894976 8.024742 8.464549 8.132895 9.431659 35 H 9.773714 8.852829 9.213999 8.816393 10.179256 36 O 8.865033 7.759732 8.010835 7.424603 8.999789 16 17 18 19 20 16 C 0.000000 17 N 1.382728 0.000000 18 C 2.124366 1.316081 0.000000 19 H 3.177933 2.133979 1.078100 0.000000 20 H 3.756537 5.115767 5.387408 6.426308 0.000000 21 C 4.394018 4.639608 3.660792 3.979148 5.090170 22 C 5.657151 5.618342 4.465365 4.421212 6.622900 23 O 6.660657 6.680292 5.482156 5.400776 7.236156 24 H 6.438974 6.430344 5.209531 5.108786 7.117372 25 H 6.268699 6.250004 5.177657 5.135980 7.090288 26 H 4.031239 4.330864 3.546600 3.979126 4.830711 27 H 4.825362 5.315970 4.450676 4.891476 4.685413 28 H 4.005655 4.197465 3.194323 3.518809 4.973316 29 H 6.343617 5.833397 4.541541 3.986740 8.190640 30 H 4.492820 4.031410 3.122838 2.954101 6.716743 31 H 6.241446 5.706423 4.683959 4.245983 8.259533 32 O 4.618627 3.643006 3.328144 2.954170 7.779596 33 H 4.436569 3.314415 3.271808 2.920847 7.862752 34 O 6.889369 5.995303 5.357571 4.748222 9.657244 35 H 7.727605 6.756663 6.156700 5.471613 10.598713 36 O 6.565462 5.322548 4.783425 3.887380 9.948639 21 22 23 24 25 21 C 0.000000 22 C 1.538671 0.000000 23 O 2.471535 1.425944 0.000000 24 H 2.644938 1.952761 0.971397 0.000000 25 H 2.205026 1.092391 2.008610 2.815544 0.000000 26 H 1.094455 2.189133 3.376078 3.684497 2.441528 27 H 1.091520 2.195877 2.610070 2.764201 2.735912 28 H 2.199658 3.040289 3.298272 2.737962 4.064544 29 H 3.329428 2.192414 2.559863 2.572586 2.751293 30 H 2.851690 2.800144 4.178247 4.456403 2.908716 31 H 3.704787 2.834833 3.955025 4.420451 2.579788 32 O 5.150915 5.281272 6.594101 6.714194 5.427714 33 H 5.737929 6.004947 7.282468 7.304843 6.254920 34 O 5.958976 5.438533 6.611079 6.941178 5.245054 35 H 6.888849 6.290834 7.393780 7.711404 6.083333 36 O 6.700909 6.375650 7.402557 7.388727 6.615531 26 27 28 29 30 26 H 0.000000 27 H 1.766428 0.000000 28 H 3.010697 2.387029 0.000000 29 H 3.904129 4.154134 3.785828 0.000000 30 H 2.429821 3.909927 4.113059 3.068018 0.000000 31 H 3.560146 4.683332 5.087517 2.496956 1.780841 32 O 4.617930 6.186530 5.828330 4.918369 2.542168 33 H 5.231356 6.744468 6.131380 5.572949 3.351786 34 O 5.548125 7.012541 7.034850 4.672373 3.177982 35 H 6.510342 7.945187 7.894178 5.328348 4.131212 36 O 6.509194 7.786323 6.963977 5.061588 4.193135 31 32 33 34 35 31 H 0.000000 32 O 3.532793 0.000000 33 H 4.442629 0.970947 0.000000 34 O 2.722147 2.504787 3.269297 0.000000 35 H 3.523146 3.206223 3.811477 0.970254 0.000000 36 O 4.285089 2.624665 2.661424 2.620880 2.625852 36 36 O 0.000000 Stoichiometry C10H14N5O6P Framework group C1[X(C10H14N5O6P)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.131614 -1.735012 0.089908 2 8 0 2.823508 -0.230129 -0.400715 3 6 0 2.281838 0.733009 0.519469 4 6 0 1.837585 1.959913 -0.273395 5 8 0 0.823659 1.646000 -1.253697 6 6 0 -0.472597 1.838958 -0.698728 7 7 0 -1.146457 0.538770 -0.614404 8 6 0 -2.423824 0.323588 -0.142266 9 7 0 -3.287114 1.227101 0.345775 10 6 0 -4.438378 0.647138 0.701206 11 7 0 -4.788787 -0.647476 0.627209 12 6 0 -3.894295 -1.525482 0.138007 13 7 0 -4.226503 -2.840577 0.088691 14 1 0 -3.645047 -3.460953 -0.454021 15 1 0 -5.196527 -3.081863 0.226242 16 6 0 -2.632571 -1.053449 -0.283640 17 7 0 -1.527522 -1.675877 -0.834448 18 6 0 -0.672972 -0.692358 -1.020195 19 1 0 0.311476 -0.785194 -1.449781 20 1 0 -5.199814 1.311288 1.105188 21 6 0 -0.277882 2.532689 0.666332 22 6 0 1.173590 3.038406 0.595692 23 8 0 1.283626 4.327070 -0.004768 24 1 0 0.956984 4.254535 -0.916719 25 1 0 1.632707 3.144938 1.581177 26 1 0 -0.409519 1.810844 1.478393 27 1 0 -0.988628 3.345964 0.823941 28 1 0 -1.053614 2.457498 -1.390627 29 1 0 2.689508 2.354653 -0.832997 30 1 0 1.438653 0.289827 1.060303 31 1 0 3.053336 1.018028 1.244466 32 8 0 1.724989 -2.212619 0.716220 33 1 0 1.346403 -2.951861 0.213297 34 8 0 4.028616 -1.517861 1.412330 35 1 0 4.865079 -2.002403 1.329004 36 8 0 3.712666 -2.600986 -0.953263 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3532260 0.1837435 0.1309745 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 696 primitive gaussians, 362 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2107.0359408100 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 7.66D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-13362/484768/Gau-2426.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999848 -0.006073 0.004168 0.015830 Ang= -2.00 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1456.02307464 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.005794221 0.000226138 0.002802617 2 8 -0.000050678 0.000048144 -0.002974338 3 6 0.000972714 -0.001460380 0.002226798 4 6 -0.001485328 -0.000852469 -0.002104405 5 8 0.001656841 0.000110592 0.001574237 6 6 -0.002716571 0.001480055 -0.001531279 7 7 0.002821824 0.001316042 0.001090466 8 6 0.000288123 -0.001313899 -0.000412632 9 7 -0.000548426 -0.000127155 -0.000819665 10 6 0.000374776 -0.000373998 0.000009730 11 7 -0.000317106 0.000347729 0.000089826 12 6 0.000023186 0.001129008 0.000985834 13 7 0.000175326 0.000319803 -0.000445673 14 1 -0.000460982 -0.000500129 -0.000502071 15 1 0.000018309 -0.000652401 -0.000093225 16 6 0.001461132 -0.001178710 0.001119798 17 7 -0.000370917 0.002548563 0.000536311 18 6 -0.001777270 -0.002741834 -0.001907017 19 1 -0.000238982 0.000768240 -0.000090710 20 1 -0.000031042 -0.000033272 0.000005698 21 6 0.001083398 -0.001191129 0.000293785 22 6 -0.001005494 0.002228012 0.004219502 23 8 0.001029505 -0.001743122 -0.002664316 24 1 -0.000351368 0.000482348 -0.000009733 25 1 0.000390212 -0.000311620 -0.000882868 26 1 -0.000001958 0.000361428 0.000161819 27 1 -0.000030495 0.000223398 -0.000230927 28 1 -0.000675873 0.000119571 0.000077458 29 1 0.000375262 0.000364472 0.000383080 30 1 -0.000113009 0.000201306 -0.000272762 31 1 -0.000472554 0.000272060 0.000095869 32 8 0.002768692 -0.001110160 -0.001847485 33 1 -0.000549155 -0.000869916 0.001270592 34 8 0.003250550 0.001760069 -0.000274346 35 1 -0.000414334 0.000079403 -0.000606585 36 8 0.000715913 0.000073812 0.000726618 ------------------------------------------------------------------- Cartesian Forces: Max 0.005794221 RMS 0.001356013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003468178 RMS 0.000664608 Search for a local minimum. Step number 4 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -4.89D-04 DEPred=-3.22D-04 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 6.12D-01 DXNew= 8.3934D-01 1.8365D+00 Trust test= 1.52D+00 RLast= 6.12D-01 DXMaxT set to 8.39D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00001 0.00403 0.00625 0.01040 0.01354 Eigenvalues --- 0.01468 0.01562 0.02002 0.02060 0.02119 Eigenvalues --- 0.02143 0.02206 0.02250 0.02310 0.02344 Eigenvalues --- 0.02480 0.02782 0.02868 0.02968 0.03103 Eigenvalues --- 0.03216 0.03495 0.04128 0.04468 0.04788 Eigenvalues --- 0.05192 0.05414 0.05524 0.05917 0.06180 Eigenvalues --- 0.06663 0.06876 0.07709 0.07897 0.08461 Eigenvalues --- 0.08922 0.11194 0.11850 0.12955 0.13287 Eigenvalues --- 0.13781 0.15159 0.15810 0.15991 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16233 0.16466 Eigenvalues --- 0.17011 0.19797 0.20702 0.21454 0.22012 Eigenvalues --- 0.22953 0.23193 0.23841 0.24679 0.24995 Eigenvalues --- 0.24997 0.25068 0.25111 0.26272 0.26633 Eigenvalues --- 0.27759 0.28988 0.31358 0.34151 0.34190 Eigenvalues --- 0.34245 0.34273 0.34339 0.34425 0.34647 Eigenvalues --- 0.35033 0.36339 0.36731 0.38708 0.39228 Eigenvalues --- 0.39510 0.41934 0.42903 0.44016 0.44639 Eigenvalues --- 0.45900 0.46007 0.47332 0.47597 0.48261 Eigenvalues --- 0.50257 0.52733 0.52985 0.53065 0.53077 Eigenvalues --- 0.53125 0.54459 0.56609 0.57195 0.60140 Eigenvalues --- 0.85449 2.26974 Eigenvalue 1 is 8.60D-06 Eigenvector: D42 D38 D40 D41 D37 1 -0.39020 -0.37640 -0.36888 -0.35011 -0.33630 D39 D10 D12 D11 D34 1 -0.32878 0.13583 0.13027 0.13000 0.09806 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-7.75446539D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.13747 2.31807 -2.00000 -1.45554 Iteration 1 RMS(Cart)= 0.34951629 RMS(Int)= 0.06571471 Iteration 2 RMS(Cart)= 0.15776515 RMS(Int)= 0.02834955 Iteration 3 RMS(Cart)= 0.11851392 RMS(Int)= 0.00356538 Iteration 4 RMS(Cart)= 0.00641199 RMS(Int)= 0.00085579 Iteration 5 RMS(Cart)= 0.00001298 RMS(Int)= 0.00085577 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00085577 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.04727 -0.00206 0.02968 0.00146 0.03114 3.07842 R2 3.04649 0.00277 -0.02798 0.00164 -0.02634 3.02015 R3 3.04742 0.00347 -0.02880 0.00191 -0.02689 3.02054 R4 2.78742 -0.00097 0.00400 -0.00039 0.00361 2.79103 R5 2.71738 0.00057 -0.01131 0.00102 -0.01029 2.70709 R6 2.88534 -0.00099 0.01055 -0.00070 0.00985 2.89519 R7 2.06998 -0.00017 -0.00054 0.00015 -0.00039 2.06960 R8 2.07187 -0.00009 0.00173 -0.00031 0.00142 2.07329 R9 2.73036 -0.00104 0.02144 -0.00063 0.02007 2.75043 R10 2.90265 0.00045 -0.01831 0.00013 -0.01802 2.88464 R11 2.06556 0.00017 -0.00362 -0.00008 -0.00370 2.06186 R12 2.68946 -0.00188 0.01214 -0.00258 0.00884 2.69830 R13 2.77197 0.00055 0.01127 0.00013 0.01141 2.78338 R14 2.91690 0.00075 -0.00311 -0.00098 -0.00378 2.91312 R15 2.06914 0.00030 -0.00140 0.00119 -0.00022 2.06892 R16 2.60541 0.00143 -0.00416 0.00082 -0.00325 2.60217 R17 2.60791 0.00177 -0.01604 -0.00043 -0.01636 2.59155 R18 2.53519 -0.00056 0.00538 0.00006 0.00544 2.54063 R19 2.64548 -0.00042 0.00308 -0.00096 0.00207 2.64754 R20 2.52694 0.00009 -0.00098 -0.00001 -0.00100 2.52594 R21 2.53835 -0.00038 0.00197 0.00009 0.00206 2.54041 R22 2.05632 -0.00000 0.00014 0.00014 0.00028 2.05660 R23 2.54260 -0.00023 0.00059 0.00013 0.00072 2.54332 R24 2.56493 0.00136 -0.01265 0.00126 -0.01139 2.55354 R25 2.66749 -0.00042 0.00600 0.00002 0.00602 2.67352 R26 1.90618 0.00053 -0.00445 0.00081 -0.00364 1.90255 R27 1.90674 0.00062 -0.00519 0.00079 -0.00440 1.90234 R28 2.61298 0.00114 -0.00684 0.00122 -0.00575 2.60723 R29 2.48703 -0.00194 0.01322 -0.00053 0.01268 2.49971 R30 2.03731 0.00076 -0.00530 0.00014 -0.00516 2.03215 R31 2.90767 0.00049 -0.00360 0.00011 -0.00260 2.90507 R32 2.06822 -0.00024 -0.00109 -0.00019 -0.00129 2.06693 R33 2.06267 -0.00028 -0.00003 -0.00023 -0.00025 2.06242 R34 2.69464 -0.00303 0.03150 -0.00219 0.02931 2.72395 R35 2.06432 0.00046 -0.00505 0.00029 -0.00477 2.05955 R36 1.83567 0.00012 -0.00009 0.00038 0.00029 1.83596 R37 1.83482 0.00045 -0.00212 0.00023 -0.00189 1.83293 R38 1.83351 0.00063 -0.00422 0.00075 -0.00347 1.83005 A1 1.80079 0.00014 -0.00279 0.00409 0.00132 1.80211 A2 1.80299 0.00064 -0.00765 -0.00049 -0.00816 1.79483 A3 1.99104 -0.00075 -0.00402 -0.00235 -0.00639 1.98465 A4 1.77893 -0.00122 0.00982 -0.00327 0.00652 1.78545 A5 2.03145 0.00090 0.00314 0.00219 0.00529 2.03674 A6 2.02627 0.00024 0.00127 -0.00006 0.00111 2.02738 A7 2.09710 0.00151 -0.04341 0.00060 -0.04281 2.05429 A8 1.89179 -0.00032 0.01253 0.00125 0.01378 1.90558 A9 1.91232 -0.00047 0.01046 0.00230 0.01291 1.92522 A10 1.90944 0.00041 0.00677 -0.00481 0.00190 1.91134 A11 1.93641 0.00045 -0.02317 0.00531 -0.01800 1.91842 A12 1.91689 -0.00015 0.00254 -0.00602 -0.00368 1.91321 A13 1.89689 0.00009 -0.00845 0.00182 -0.00689 1.89000 A14 1.96267 -0.00035 0.00430 0.00070 0.00617 1.96884 A15 1.97813 -0.00027 0.00678 0.00212 0.00889 1.98702 A16 1.90633 0.00051 0.00671 0.00072 0.00629 1.91262 A17 1.80604 0.00027 -0.02668 -0.00108 -0.02985 1.77619 A18 1.85256 0.00002 -0.01647 -0.00133 -0.01696 1.83560 A19 1.95307 -0.00020 0.02319 -0.00144 0.02208 1.97514 A20 1.92318 0.00034 -0.01906 -0.00172 -0.02700 1.89618 A21 1.89722 -0.00006 -0.02110 -0.00397 -0.02349 1.87373 A22 1.86595 0.00020 0.00228 0.00374 0.00323 1.86919 A23 1.88966 -0.00017 -0.02025 -0.00275 -0.02224 1.86742 A24 1.98830 -0.00058 0.00447 -0.00637 -0.00156 1.98674 A25 1.86845 0.00044 0.02638 0.00971 0.03527 1.90372 A26 1.95183 0.00017 0.00569 -0.00061 0.00526 1.95709 A27 2.19400 0.00182 0.01727 0.00186 0.01832 2.21232 A28 2.23472 -0.00127 -0.02366 -0.00377 -0.02799 2.20673 A29 1.85390 -0.00056 0.00563 0.00183 0.00725 1.86114 A30 2.23401 0.00028 0.00337 -0.00000 0.00326 2.23727 A31 1.83081 0.00005 -0.00483 -0.00066 -0.00533 1.82547 A32 2.21837 -0.00033 0.00146 0.00065 0.00203 2.22040 A33 1.93758 0.00035 -0.00271 0.00022 -0.00247 1.93511 A34 2.24974 -0.00031 0.00437 -0.00122 0.00307 2.25281 A35 2.02241 0.00018 -0.00210 0.00082 -0.00136 2.02104 A36 2.01104 0.00013 -0.00224 0.00044 -0.00187 2.00916 A37 2.06637 0.00008 -0.00204 0.00104 -0.00100 2.06537 A38 2.07460 -0.00034 0.00609 0.00016 0.00621 2.08081 A39 2.07673 -0.00011 0.00159 -0.00046 0.00110 2.07783 A40 2.13166 0.00045 -0.00744 0.00034 -0.00714 2.12453 A41 2.06503 0.00068 0.00290 0.00345 0.00261 2.06764 A42 2.05110 -0.00009 0.02056 0.00186 0.01868 2.06978 A43 2.07196 -0.00054 0.02812 -0.00019 0.02397 2.09592 A44 2.01756 0.00031 -0.00253 -0.00025 -0.00277 2.01479 A45 1.94319 -0.00023 0.00462 -0.00061 0.00396 1.94715 A46 2.32238 -0.00008 -0.00200 0.00087 -0.00114 2.32124 A47 1.81187 0.00070 -0.00660 0.00163 -0.00495 1.80692 A48 1.98492 0.00003 0.00105 -0.00194 -0.00086 1.98406 A49 2.10281 -0.00029 -0.00219 -0.00444 -0.00692 2.09590 A50 2.19543 0.00026 0.00162 0.00635 0.00766 2.20309 A51 1.79888 -0.00031 -0.00731 -0.00008 -0.00934 1.78954 A52 1.92259 0.00003 0.00833 -0.00254 0.00627 1.92885 A53 1.96105 0.00039 -0.00423 0.00208 -0.00147 1.95959 A54 1.94368 -0.00016 0.01835 -0.00481 0.01374 1.95741 A55 1.95626 0.00009 -0.00167 0.00482 0.00402 1.96028 A56 1.88175 -0.00004 -0.01215 0.00032 -0.01217 1.86958 A57 1.77521 -0.00063 0.00610 0.00419 0.00754 1.78275 A58 1.94220 0.00011 -0.02021 -0.00125 -0.02084 1.92136 A59 1.97929 0.00020 0.02293 -0.00013 0.02285 2.00214 A60 1.97051 0.00057 -0.01568 -0.00079 -0.01580 1.95471 A61 1.96829 -0.00026 0.02159 -0.00257 0.01890 1.98719 A62 1.83311 0.00004 -0.01376 0.00046 -0.01327 1.81985 A63 1.87748 0.00045 -0.01993 0.00076 -0.01917 1.85831 A64 1.94393 0.00066 0.02890 0.00471 0.03361 1.97754 A65 1.91970 -0.00055 0.01810 0.00058 0.01868 1.93837 D1 0.94467 -0.00166 -0.02397 -0.01335 -0.03732 0.90735 D2 -0.90310 -0.00060 -0.03126 -0.01097 -0.04219 -0.94529 D3 -3.11835 -0.00090 -0.02462 -0.00904 -0.03370 3.13114 D4 2.02197 -0.00108 -0.08358 -0.00938 -0.09296 1.92902 D5 -2.39515 -0.00073 -0.08951 -0.00972 -0.09927 -2.49441 D6 -0.17243 -0.00080 -0.07825 -0.01095 -0.08917 -0.26159 D7 -2.18356 -0.00004 -0.04639 -0.00460 -0.05101 -2.23457 D8 2.23527 0.00001 -0.04426 -0.00780 -0.05203 2.18324 D9 0.00921 -0.00036 -0.05668 -0.00803 -0.06473 -0.05551 D10 -2.94682 -0.00008 0.22238 -0.02144 0.20090 -2.74592 D11 -0.83145 -0.00001 0.20808 -0.01279 0.19539 -0.63607 D12 1.24644 0.00006 0.20807 -0.01209 0.19593 1.44237 D13 1.05067 -0.00054 0.05548 0.00205 0.05842 1.10910 D14 3.09157 -0.00062 0.02877 0.00259 0.03037 3.12194 D15 -1.00120 -0.00069 0.06893 0.00281 0.07166 -0.92954 D16 -1.04976 -0.00003 0.04859 -0.00482 0.04486 -1.00490 D17 0.99114 -0.00011 0.02189 -0.00428 0.01680 1.00794 D18 -3.10163 -0.00018 0.06205 -0.00405 0.05809 -3.04354 D19 3.13592 -0.00033 0.07258 -0.00656 0.06691 -3.08035 D20 -1.10637 -0.00041 0.04588 -0.00602 0.03886 -1.06751 D21 1.08405 -0.00047 0.08604 -0.00580 0.08015 1.16420 D22 1.61652 -0.00084 -0.11618 -0.00735 -0.12258 1.49394 D23 -0.52453 -0.00050 -0.10947 -0.00961 -0.11757 -0.64210 D24 -2.58317 -0.00041 -0.11603 -0.00693 -0.12228 -2.70545 D25 -1.46617 0.00055 0.07945 -0.00566 0.07389 -1.39228 D26 2.71422 0.00019 0.10398 -0.00655 0.09766 2.81189 D27 0.65207 -0.00006 0.12008 -0.00617 0.11418 0.76624 D28 0.66458 0.00015 0.07081 -0.00436 0.06664 0.73122 D29 -1.43820 -0.00020 0.09534 -0.00524 0.09041 -1.34779 D30 2.78282 -0.00046 0.11144 -0.00487 0.10693 2.88975 D31 2.65185 0.00023 0.04759 -0.00713 0.03990 2.69175 D32 0.54906 -0.00012 0.07212 -0.00802 0.06368 0.61274 D33 -1.51309 -0.00038 0.08821 -0.00764 0.08019 -1.43290 D34 -1.99423 0.00095 0.11305 0.02852 0.14143 -1.85280 D35 0.15936 0.00033 0.10735 0.02076 0.12792 0.28728 D36 2.26499 0.00055 0.10423 0.02064 0.12384 2.38883 D37 -3.12876 -0.00020 -0.46341 -0.04957 -0.51386 2.64057 D38 -0.02861 -0.00044 -0.51375 -0.05244 -0.56679 -0.59540 D39 1.07597 -0.00004 -0.45437 -0.04749 -0.50091 0.57507 D40 -2.10706 -0.00028 -0.50471 -0.05037 -0.55384 -2.66090 D41 -1.09116 -0.00019 -0.48366 -0.04966 -0.53383 -1.62499 D42 2.00899 -0.00044 -0.53400 -0.05253 -0.58677 1.42223 D43 0.26964 -0.00010 -0.06122 -0.02285 -0.08498 0.18466 D44 -1.80590 0.00025 -0.08244 -0.01602 -0.09876 -1.90466 D45 2.37895 0.00002 -0.06997 -0.01606 -0.08666 2.29229 D46 2.36578 -0.00039 -0.08335 -0.02912 -0.11301 2.25277 D47 0.29023 -0.00004 -0.10457 -0.02229 -0.12679 0.16345 D48 -1.80810 -0.00027 -0.09210 -0.02233 -0.11469 -1.92279 D49 -1.79586 -0.00011 -0.04123 -0.02149 -0.06291 -1.85877 D50 2.41178 0.00023 -0.06246 -0.01466 -0.07669 2.33509 D51 0.31344 0.00000 -0.04999 -0.01469 -0.06459 0.24886 D52 -0.02037 -0.00011 -0.03164 -0.00932 -0.04210 -0.06246 D53 3.11960 -0.00009 -0.03273 -0.01593 -0.04999 3.06961 D54 -3.12797 0.00012 0.00970 -0.00685 0.00312 -3.12485 D55 0.01200 0.00014 0.00861 -0.01345 -0.00477 0.00722 D56 -3.12001 -0.00006 0.02857 0.02185 0.04929 -3.07072 D57 0.01514 0.00016 0.05811 0.01519 0.07242 0.08756 D58 -0.01346 -0.00022 -0.01397 0.01945 0.00545 -0.00801 D59 3.12169 0.00000 0.01557 0.01279 0.02858 -3.13291 D60 3.13576 0.00002 0.01302 -0.01219 0.00075 3.13651 D61 -0.00386 -0.00000 0.01434 -0.00419 0.01035 0.00649 D62 -3.13982 -0.00000 -0.00804 0.00413 -0.00389 3.13947 D63 -0.00762 -0.00004 -0.00146 0.00450 0.00297 -0.00466 D64 0.00016 0.00002 -0.00912 -0.00239 -0.01168 -0.01152 D65 3.13236 -0.00002 -0.00254 -0.00203 -0.00482 3.12754 D66 0.00253 -0.00004 -0.01012 0.01142 0.00123 0.00375 D67 -3.13736 0.00005 -0.00390 -0.01728 -0.02123 3.12460 D68 0.00268 0.00006 0.00063 -0.01110 -0.01048 -0.00781 D69 -3.14061 -0.00003 -0.00555 0.01744 0.01184 -3.12877 D70 3.11440 -0.00004 0.01685 0.00466 0.02171 3.13610 D71 -0.00665 -0.00003 0.00580 0.00254 0.00838 0.00173 D72 2.91459 -0.00009 0.06806 0.00418 0.07280 2.98739 D73 0.23288 -0.00005 -0.04577 -0.00736 -0.05374 0.17914 D74 -0.24823 -0.00011 0.07964 0.00636 0.08661 -0.16162 D75 -2.92994 -0.00007 -0.03419 -0.00518 -0.03993 -2.96987 D76 0.00534 0.00000 -0.00200 0.00324 0.00127 0.00661 D77 -3.12428 0.00004 -0.01045 0.00279 -0.00748 -3.13176 D78 -3.11501 0.00002 -0.01366 0.00105 -0.01257 -3.12758 D79 0.03856 0.00007 -0.02212 0.00060 -0.02132 0.01724 D80 -0.00024 -0.00009 -0.00659 0.00677 0.00026 0.00002 D81 3.12976 -0.00013 0.00155 0.00721 0.00872 3.13848 D82 0.00844 0.00019 0.01260 -0.01610 -0.00353 0.00491 D83 -3.12631 -0.00004 -0.01869 -0.00897 -0.02827 3.12860 D84 -0.56162 0.00024 -0.01122 0.01633 0.00553 -0.55609 D85 1.52119 0.00026 -0.03911 0.01699 -0.02196 1.49923 D86 -2.68749 0.00053 -0.05257 0.01518 -0.03715 -2.72463 D87 1.49920 0.00003 0.00303 0.01104 0.01402 1.51322 D88 -2.70118 0.00004 -0.02486 0.01170 -0.01347 -2.71464 D89 -0.62667 0.00031 -0.03832 0.00989 -0.02865 -0.65532 D90 -2.67418 -0.00007 -0.00078 0.01141 0.01094 -2.66324 D91 -0.59137 -0.00005 -0.02867 0.01207 -0.01655 -0.60792 D92 1.48313 0.00021 -0.04213 0.01026 -0.03173 1.45140 D93 0.90629 -0.00054 0.09846 0.00127 0.09892 1.00521 D94 -1.07714 -0.00017 0.11366 -0.00267 0.11170 -0.96544 D95 3.05462 -0.00021 0.10578 0.00068 0.10655 -3.12201 Item Value Threshold Converged? Maximum Force 0.003468 0.000450 NO RMS Force 0.000665 0.000300 NO Maximum Displacement 2.445296 0.001800 NO RMS Displacement 0.572191 0.001200 NO Predicted change in Energy=-2.930680D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.507989 -0.914196 0.146957 2 8 0 0.393477 -0.130108 1.570273 3 6 0 1.464323 -0.292176 2.507912 4 6 0 0.949817 0.015658 3.917790 5 8 0 -0.082174 -0.912051 4.356801 6 6 0 0.548098 -2.060085 4.925670 7 7 0 0.407317 -3.162715 3.959325 8 6 0 1.263408 -4.228652 3.794900 9 7 0 2.430170 -4.461854 4.420846 10 6 0 2.975778 -5.607253 4.000068 11 7 0 2.516725 -6.478744 3.085197 12 6 0 1.342773 -6.213468 2.482853 13 7 0 0.867688 -7.074137 1.555767 14 1 0 -0.068579 -6.939392 1.211004 15 1 0 1.320732 -7.966894 1.450266 16 6 0 0.642622 -5.034607 2.831615 17 7 0 -0.557235 -4.495072 2.415946 18 6 0 -0.655592 -3.379785 3.120386 19 1 0 -1.457841 -2.665399 3.070747 20 1 0 3.934634 -5.866577 4.444762 21 6 0 2.010933 -1.674068 5.221481 22 6 0 2.003571 -0.151477 5.009495 23 8 0 1.601278 0.557229 6.198479 24 1 0 0.736315 0.196594 6.454779 25 1 0 2.981218 0.264508 4.766651 26 1 0 2.688969 -2.183366 4.530668 27 1 0 2.315336 -1.950246 6.232514 28 1 0 -0.004865 -2.310148 5.836905 29 1 0 0.473965 0.997467 3.927205 30 1 0 1.853119 -1.315235 2.467748 31 1 0 2.280193 0.396380 2.255000 32 8 0 0.805004 -2.422901 0.582628 33 1 0 0.065817 -3.025742 0.406622 34 8 0 1.927645 -0.434697 -0.409405 35 1 0 1.850522 -0.094526 -1.312827 36 8 0 -0.648429 -0.696723 -0.745670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.629029 0.000000 3 C 2.622135 1.432530 0.000000 4 C 3.908839 2.416940 1.532069 0.000000 5 O 4.251009 2.932988 2.488833 1.455466 0.000000 6 C 4.914343 3.873940 3.132176 2.342202 1.427878 7 N 4.427202 3.860630 3.385831 3.224607 2.337322 8 C 4.986358 4.743818 4.146390 4.257653 3.623005 9 N 5.877651 5.571168 4.688112 4.742639 4.349376 10 C 6.554482 6.524669 5.723729 5.977326 5.614557 11 N 6.605488 6.863553 6.301939 6.732435 6.273701 12 C 5.851116 6.224246 5.922593 6.404332 5.800618 13 N 6.329219 6.960218 6.874413 7.473360 6.835154 14 H 6.145537 6.834393 6.943864 7.532367 6.798902 15 H 7.218013 7.892365 7.748583 8.363456 7.758022 16 C 4.919685 5.070223 4.823964 5.174874 4.454995 17 N 4.371005 4.546639 4.664707 4.987327 4.102516 18 C 4.034145 3.750173 3.795062 3.839561 2.819085 19 H 3.934431 3.479439 3.806312 3.701671 2.573057 20 H 7.398587 7.328680 6.397482 6.617214 6.378856 21 C 5.346685 4.281506 3.093843 2.383433 2.389443 22 C 5.144199 3.797513 2.562909 1.526483 2.314047 23 O 6.323076 4.832340 3.789529 2.432949 2.895613 24 H 6.408947 4.907410 4.043099 2.552378 2.510086 25 H 5.371013 4.131460 2.777188 2.215645 3.307059 26 H 5.058101 4.271896 3.027854 2.869839 3.053802 27 H 6.432255 5.361244 4.164863 3.329770 3.216240 28 H 5.881089 4.807848 4.160879 3.162877 2.037488 29 H 4.236258 2.614007 2.158328 1.091087 2.034724 30 H 2.712246 2.083397 1.095183 2.165607 2.734307 31 H 3.049944 2.075027 1.097140 2.163266 3.422037 32 O 1.598192 2.530157 2.946423 4.134108 4.161025 33 H 2.172918 3.137857 3.720703 4.728624 4.482578 34 O 1.598399 2.523008 2.957316 4.459101 5.194608 35 H 2.145979 3.230559 3.845291 5.308745 6.045523 36 O 1.476950 2.601963 3.900407 4.980938 5.138309 6 7 8 9 10 6 C 0.000000 7 N 1.472900 0.000000 8 C 2.548135 1.377008 0.000000 9 N 3.092820 2.447999 1.344442 0.000000 10 C 4.396905 3.546042 2.207905 1.336668 0.000000 11 N 5.175653 4.026134 2.671591 2.420599 1.344327 12 C 4.883590 3.515983 2.380601 2.829559 2.310009 13 N 6.049720 4.613920 3.642403 4.180198 3.545476 14 H 6.163333 4.695001 3.974774 4.762880 4.338384 15 H 6.896796 5.496348 4.413055 4.726574 3.848190 16 C 3.638926 2.197971 1.401020 2.459477 2.671482 17 N 3.667375 2.255561 2.299399 3.597960 4.028469 18 C 2.539593 1.371392 2.204112 3.519091 4.349977 19 H 2.798381 2.125019 3.220769 4.490729 5.401399 20 H 5.117546 4.470848 3.200088 2.058453 1.088305 21 C 1.541557 2.526003 3.019905 2.930619 4.229979 22 C 2.401710 3.566291 4.318152 4.371252 5.632905 23 O 3.095087 4.503036 5.366191 5.388714 6.687533 24 H 2.732435 4.197676 5.189950 5.357907 6.687708 25 H 3.368841 4.361490 4.907510 4.770925 5.921592 26 H 2.180494 2.547841 2.599379 2.295767 3.476608 27 H 2.200689 3.205933 3.498521 3.098952 4.335171 28 H 1.094828 2.102873 3.075542 3.544638 4.809273 29 H 3.217305 4.160839 5.287064 5.820189 7.063052 30 H 2.880844 2.779987 3.255318 3.748172 4.693590 31 H 4.020802 4.368013 4.979564 5.321261 6.290684 32 O 4.365736 3.479591 3.713430 4.640087 5.150849 33 H 4.646170 3.571706 3.789677 4.875098 5.295746 34 O 5.745264 5.370221 5.701884 6.308870 6.877308 35 H 6.669227 6.268350 6.597317 7.230806 7.738425 36 O 5.954371 5.415966 6.061883 7.095553 7.731119 11 12 13 14 15 11 N 0.000000 12 C 1.345866 0.000000 13 N 2.326580 1.351276 0.000000 14 H 3.226235 2.033834 1.006784 0.000000 15 H 2.513561 2.035000 1.006675 1.744474 0.000000 16 C 2.379517 1.414765 2.416222 2.600076 3.311536 17 N 3.719151 2.562691 3.069510 2.768640 4.063600 18 C 4.434906 3.525574 4.291463 4.081805 5.266567 19 H 5.508084 4.558272 5.209628 4.863714 6.200990 20 H 2.057579 3.269123 4.382996 5.256789 4.495645 21 C 5.282466 5.343470 6.626101 6.937718 7.368724 22 C 6.633292 6.600629 7.819315 8.049729 8.614820 23 O 7.748257 7.727551 8.962739 9.157656 9.761399 24 H 7.686617 7.565242 8.768188 8.891981 9.593187 25 H 6.965234 7.061473 8.284473 8.593024 9.028378 26 H 4.535342 4.716727 6.007225 6.422151 6.694038 27 H 5.518466 5.760287 7.086742 7.469284 7.749787 28 H 5.595312 5.319934 6.464139 6.544687 7.280013 29 H 7.795869 7.405306 8.421967 8.406297 9.338737 30 H 5.242466 4.924771 5.913353 6.074823 6.750058 31 H 6.929105 6.679877 7.634967 7.773044 8.456507 32 O 5.063863 4.274160 4.752361 4.642919 5.635125 33 H 5.010483 4.012848 4.284044 3.997718 5.203747 34 O 7.006408 6.488560 7.004825 6.994404 7.782076 35 H 7.781047 7.218480 7.609847 7.543532 8.359997 36 O 7.624009 6.694977 6.947419 6.567779 7.845707 16 17 18 19 20 16 C 0.000000 17 N 1.379687 0.000000 18 C 2.123013 1.322791 0.000000 19 H 3.175260 2.141859 1.075367 0.000000 20 H 3.759223 5.116053 5.385934 6.419832 0.000000 21 C 4.344761 4.735460 3.799267 4.200093 4.677718 22 C 5.517272 5.670189 4.589320 4.696798 6.058902 23 O 6.597228 6.670269 5.483448 5.433806 7.055874 24 H 6.364083 6.324332 5.083903 4.945401 7.143630 25 H 6.106882 6.379660 5.405317 5.582623 6.213116 26 H 3.899217 4.511527 3.821833 4.422642 3.889100 27 H 4.886447 5.412393 4.533800 4.974442 4.599547 28 H 4.107759 4.096581 2.991162 3.144674 5.486884 29 H 6.133080 5.789237 4.592079 4.228709 7.704491 30 H 3.928286 3.990471 3.313901 3.626156 5.381078 31 H 5.701731 5.657137 4.860776 4.900288 6.837898 32 O 3.450408 3.083933 3.080452 3.371944 6.047277 33 H 3.201380 2.566029 2.830246 3.090136 6.272532 34 O 5.771885 5.535691 5.273147 5.343126 7.556206 35 H 6.560474 6.250268 6.060273 6.063858 8.414864 36 O 5.768970 4.942832 4.705875 4.369882 8.641321 21 22 23 24 25 21 C 0.000000 22 C 1.537295 0.000000 23 O 2.470026 1.441453 0.000000 24 H 2.577800 1.953442 0.971549 0.000000 25 H 2.215040 1.089867 2.009988 2.809622 0.000000 26 H 1.093773 2.197184 3.387555 3.630327 2.476526 27 H 1.091386 2.197394 2.607387 2.674253 2.738117 28 H 2.201541 3.062398 3.306400 2.686051 4.085460 29 H 3.342831 2.197980 2.573583 2.664368 2.743760 30 H 2.781495 2.799544 4.181854 4.407867 3.008845 31 H 3.627570 2.822040 4.004725 4.479020 2.610980 32 O 4.851182 5.117917 6.407262 6.430290 5.428086 33 H 5.365946 5.762182 6.981471 6.885727 6.191540 34 O 5.766268 5.426827 6.689885 6.995342 5.328270 35 H 6.724424 6.324431 7.543649 7.852510 6.194146 36 O 6.605626 6.360214 7.406402 7.386610 6.669632 26 27 28 29 30 26 H 0.000000 27 H 1.757904 0.000000 28 H 2.996510 2.381043 0.000000 29 H 3.922768 4.170624 3.849227 0.000000 30 H 2.389129 3.845822 3.974063 3.062788 0.000000 31 H 3.464224 4.618279 5.037541 2.533778 1.776873 32 O 4.381064 5.867343 5.317520 4.795278 2.424695 33 H 4.959666 6.337038 5.477687 5.361651 3.220020 34 O 5.295449 6.823656 6.802080 4.792751 3.009802 35 H 6.262004 7.784082 7.711687 5.526780 3.972768 36 O 6.417794 7.684418 6.807908 5.095666 4.119023 31 32 33 34 35 31 H 0.000000 32 O 3.594628 0.000000 33 H 4.475588 0.969946 0.000000 34 O 2.813189 2.489459 3.293299 0.000000 35 H 3.626982 3.179181 3.838451 0.968420 0.000000 36 O 4.333096 2.618498 2.694857 2.611109 2.632311 36 36 O 0.000000 Stoichiometry C10H14N5O6P Framework group C1[X(C10H14N5O6P)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.944049 -2.407120 0.191754 2 8 0 2.551499 -0.938080 -0.164139 3 6 0 2.162382 0.162469 0.666237 4 6 0 2.343422 1.469335 -0.112582 5 8 0 1.481006 1.553268 -1.282016 6 6 0 0.211292 2.065705 -0.876961 7 7 0 -0.740951 0.942114 -0.891538 8 6 0 -1.861496 0.801354 -0.103684 9 7 0 -2.291811 1.608952 0.881273 10 6 0 -3.426237 1.145887 1.415437 11 7 0 -4.123621 0.041459 1.097461 12 6 0 -3.663863 -0.740093 0.102899 13 7 0 -4.347367 -1.858020 -0.227261 14 1 0 -4.073461 -2.361006 -1.055267 15 1 0 -5.262313 -1.997815 0.168626 16 6 0 -2.471265 -0.373072 -0.563858 17 7 0 -1.761571 -0.939425 -1.602663 18 6 0 -0.739081 -0.115879 -1.764098 19 1 0 0.055779 -0.222379 -2.480527 20 1 0 -3.837920 1.732275 2.234627 21 6 0 0.402291 2.702303 0.513959 22 6 0 1.931811 2.714985 0.667856 23 8 0 2.524279 3.888213 0.075991 24 1 0 2.226765 3.910499 -0.848615 25 1 0 2.270477 2.736390 1.703548 26 1 0 -0.084586 2.095976 1.283153 27 1 0 -0.028515 3.703294 0.573497 28 1 0 -0.091684 2.801263 -1.629164 29 1 0 3.360635 1.524285 -0.503390 30 1 0 1.117414 0.054262 0.975686 31 1 0 2.788135 0.180873 1.567244 32 8 0 0.369975 -2.142796 0.273250 33 1 0 -0.125547 -2.548981 -0.454944 34 8 0 2.338432 -2.591382 1.729737 35 1 0 2.795165 -3.433154 1.873444 36 8 0 2.391137 -3.473286 -0.727366 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3156406 0.2365132 0.1588079 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 696 primitive gaussians, 362 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2168.1062593820 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 7.64D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-13362/484768/Gau-2426.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.989546 -0.025994 0.010926 0.141432 Ang= -16.58 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1456.01976482 A.U. after 16 cycles NFock= 16 Conv=0.50D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.020129929 0.010809943 0.007109102 2 8 0.000864143 -0.005880259 -0.009741671 3 6 0.002351617 -0.001071676 0.008039235 4 6 -0.006659359 -0.003380995 -0.005457100 5 8 0.004611303 0.001302478 0.001838692 6 6 -0.006489898 0.004266763 -0.007021749 7 7 0.007536533 0.003250432 0.010512876 8 6 -0.000587376 -0.005178547 -0.001161563 9 7 -0.002554210 -0.006289182 -0.003216941 10 6 0.001591202 -0.000692895 -0.002741563 11 7 -0.001008535 0.000650971 0.001146044 12 6 0.000026166 0.003074469 0.003528214 13 7 -0.000035910 0.001258153 -0.001297663 14 1 -0.001737501 -0.001853950 -0.001253861 15 1 0.000500662 -0.002022749 -0.000670048 16 6 0.007662966 -0.002578856 0.002056897 17 7 -0.001891931 0.008180185 0.001633172 18 6 -0.002216647 -0.008452623 -0.003717529 19 1 -0.003384133 0.001755848 -0.001606227 20 1 -0.000492351 -0.000472265 0.000568994 21 6 0.003379227 0.000527018 -0.003597461 22 6 -0.003275557 0.007778835 0.014564741 23 8 0.003650792 -0.005438552 -0.006515619 24 1 -0.000831952 0.002067551 -0.000508264 25 1 0.001670691 -0.001234698 -0.002713040 26 1 -0.000393659 0.002988913 0.002649338 27 1 0.000275117 0.001143297 0.000048629 28 1 -0.001598228 -0.001951640 -0.001487278 29 1 0.001608204 0.001766357 0.001024173 30 1 -0.000072860 0.001059070 -0.001070613 31 1 -0.000793608 0.000781148 0.000042808 32 8 0.008020777 -0.007150829 -0.002114927 33 1 -0.003140994 -0.001381401 0.002806789 34 8 0.012442999 0.002392642 -0.001803980 35 1 -0.001129698 0.000175841 -0.001771947 36 8 0.002231940 -0.000198796 0.001899338 ------------------------------------------------------------------- Cartesian Forces: Max 0.020129929 RMS 0.004638503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017780395 RMS 0.003104179 Search for a local minimum. Step number 5 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 DE= 3.31D-03 DEPred=-2.93D-04 R=-1.13D+01 Trust test=-1.13D+01 RLast= 1.51D+00 DXMaxT set to 4.20D-01 ITU= -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00139 0.00399 0.00413 0.01008 0.01312 Eigenvalues --- 0.01439 0.01499 0.01959 0.02060 0.02083 Eigenvalues --- 0.02147 0.02163 0.02207 0.02299 0.02317 Eigenvalues --- 0.02479 0.02556 0.02613 0.02965 0.02994 Eigenvalues --- 0.03108 0.03351 0.03584 0.04107 0.04668 Eigenvalues --- 0.04740 0.05387 0.05499 0.05957 0.06057 Eigenvalues --- 0.06477 0.06709 0.07341 0.07975 0.08281 Eigenvalues --- 0.09165 0.11187 0.11763 0.12838 0.13344 Eigenvalues --- 0.13827 0.15085 0.15580 0.15802 0.15994 Eigenvalues --- 0.15999 0.16000 0.16000 0.16058 0.16429 Eigenvalues --- 0.16701 0.18665 0.21159 0.21187 0.21809 Eigenvalues --- 0.22491 0.23191 0.23789 0.24762 0.24994 Eigenvalues --- 0.24999 0.25058 0.25321 0.26257 0.27369 Eigenvalues --- 0.27690 0.29972 0.30681 0.34151 0.34182 Eigenvalues --- 0.34238 0.34330 0.34355 0.34434 0.34631 Eigenvalues --- 0.35033 0.36310 0.36798 0.38226 0.39117 Eigenvalues --- 0.39517 0.41702 0.42900 0.43507 0.44993 Eigenvalues --- 0.45900 0.45996 0.46867 0.47341 0.48071 Eigenvalues --- 0.49841 0.50624 0.52918 0.53028 0.53082 Eigenvalues --- 0.53129 0.54018 0.54528 0.56635 0.57251 Eigenvalues --- 0.61292 0.86121 RFO step: Lambda=-2.42774990D-03 EMin= 1.38692920D-03 Quartic linear search produced a step of -0.81517. Iteration 1 RMS(Cart)= 0.22400364 RMS(Int)= 0.03105313 Iteration 2 RMS(Cart)= 0.12109190 RMS(Int)= 0.00352295 Iteration 3 RMS(Cart)= 0.00664038 RMS(Int)= 0.00038209 Iteration 4 RMS(Cart)= 0.00001276 RMS(Int)= 0.00038206 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.07842 -0.00771 -0.02539 -0.00593 -0.03132 3.04710 R2 3.02015 0.00915 0.02147 0.00660 0.02807 3.04822 R3 3.02054 0.01206 0.02192 0.01049 0.03240 3.05294 R4 2.79103 -0.00292 -0.00294 -0.00140 -0.00435 2.78668 R5 2.70709 0.00286 0.00839 -0.00014 0.00825 2.71534 R6 2.89519 -0.00282 -0.00803 -0.00294 -0.01097 2.88422 R7 2.06960 -0.00098 0.00032 -0.00228 -0.00196 2.06764 R8 2.07329 -0.00011 -0.00116 0.00025 -0.00091 2.07239 R9 2.75043 -0.00353 -0.01636 0.00052 -0.01560 2.73483 R10 2.88464 0.00203 0.01469 0.00124 0.01580 2.90043 R11 2.06186 0.00090 0.00302 0.00052 0.00354 2.06540 R12 2.69830 -0.00111 -0.00720 -0.00409 -0.01100 2.68730 R13 2.78338 0.00421 -0.00930 0.00932 0.00002 2.78340 R14 2.91312 0.00554 0.00308 0.01079 0.01382 2.92694 R15 2.06892 0.00002 0.00018 -0.00052 -0.00034 2.06858 R16 2.60217 0.01204 0.00265 0.00827 0.01079 2.61295 R17 2.59155 0.00648 0.01333 0.00707 0.02017 2.61172 R18 2.54063 -0.00080 -0.00444 -0.00137 -0.00584 2.53479 R19 2.64754 -0.00043 -0.00168 0.00035 -0.00125 2.64629 R20 2.52594 0.00053 0.00081 0.00033 0.00122 2.52716 R21 2.54041 -0.00288 -0.00168 -0.00182 -0.00340 2.53701 R22 2.05660 -0.00009 -0.00023 -0.00025 -0.00048 2.05612 R23 2.54332 -0.00210 -0.00059 -0.00156 -0.00212 2.54120 R24 2.55354 0.00433 0.00928 0.00193 0.01121 2.56475 R25 2.67352 -0.00107 -0.00491 -0.00124 -0.00622 2.66730 R26 1.90255 0.00180 0.00296 0.00070 0.00366 1.90621 R27 1.90234 0.00209 0.00359 0.00118 0.00477 1.90711 R28 2.60723 0.00167 0.00469 0.00199 0.00690 2.61413 R29 2.49971 -0.00755 -0.01034 -0.00497 -0.01535 2.48436 R30 2.03215 0.00377 0.00421 0.00329 0.00750 2.03965 R31 2.90507 0.00137 0.00212 0.00819 0.00999 2.91506 R32 2.06693 -0.00331 0.00105 -0.00285 -0.00180 2.06514 R33 2.06242 -0.00017 0.00021 -0.00184 -0.00163 2.06079 R34 2.72395 -0.00824 -0.02389 -0.00833 -0.03222 2.69173 R35 2.05955 0.00163 0.00389 0.00212 0.00601 2.06556 R36 1.83596 -0.00016 -0.00023 -0.00010 -0.00034 1.83562 R37 1.83293 0.00274 0.00154 0.00201 0.00355 1.83648 R38 1.83005 0.00180 0.00283 0.00100 0.00382 1.83387 A1 1.80211 0.00146 -0.00108 -0.00613 -0.00719 1.79492 A2 1.79483 0.00167 0.00665 0.00593 0.01256 1.80739 A3 1.98465 -0.00167 0.00521 -0.00675 -0.00156 1.98309 A4 1.78545 -0.00369 -0.00532 -0.00951 -0.01479 1.77067 A5 2.03674 0.00176 -0.00431 0.01113 0.00683 2.04356 A6 2.02738 0.00046 -0.00090 0.00385 0.00298 2.03036 A7 2.05429 0.00988 0.03490 0.00648 0.04138 2.09567 A8 1.90558 -0.00397 -0.01124 -0.00337 -0.01468 1.89089 A9 1.92522 -0.00029 -0.01052 -0.01669 -0.02732 1.89791 A10 1.91134 0.00203 -0.00155 0.01510 0.01365 1.92498 A11 1.91842 0.00302 0.01467 -0.00550 0.00894 1.92736 A12 1.91321 -0.00041 0.00300 0.00984 0.01287 1.92608 A13 1.89000 -0.00032 0.00562 0.00090 0.00654 1.89654 A14 1.96884 -0.00033 -0.00503 -0.00408 -0.00939 1.95945 A15 1.98702 0.00174 -0.00725 -0.01264 -0.02006 1.96696 A16 1.91262 -0.00032 -0.00513 0.01752 0.01278 1.92540 A17 1.77619 -0.00071 0.02433 -0.00978 0.01526 1.79145 A18 1.83560 0.00096 0.01383 -0.00053 0.01289 1.84849 A19 1.97514 -0.00144 -0.01800 0.00817 -0.00981 1.96533 A20 1.89618 0.00437 0.02201 0.00492 0.02980 1.92597 A21 1.87373 0.00031 0.01915 0.00160 0.02022 1.89395 A22 1.86919 -0.00425 -0.00264 -0.01345 -0.01492 1.85426 A23 1.86742 0.00035 0.01813 -0.01066 0.00711 1.87453 A24 1.98674 0.00747 0.00127 0.01109 0.01220 1.99894 A25 1.90372 -0.00556 -0.02875 -0.00021 -0.02854 1.87517 A26 1.95709 0.00132 -0.00429 0.00960 0.00531 1.96240 A27 2.21232 0.01778 -0.01493 0.02445 0.01029 2.22260 A28 2.20673 -0.01260 0.02281 -0.01911 0.00435 2.21108 A29 1.86114 -0.00522 -0.00591 -0.00878 -0.01534 1.84580 A30 2.23727 0.00650 -0.00266 0.00420 0.00182 2.23909 A31 1.82547 -0.00012 0.00435 0.00366 0.00741 1.83289 A32 2.22040 -0.00638 -0.00165 -0.00771 -0.00927 2.21112 A33 1.93511 0.00390 0.00201 0.00468 0.00673 1.94185 A34 2.25281 -0.00030 -0.00250 0.00011 -0.00275 2.25006 A35 2.02104 0.00022 0.00111 0.00050 0.00106 2.02210 A36 2.00916 0.00010 0.00153 0.00014 0.00112 2.01028 A37 2.06537 -0.00109 0.00082 -0.00184 -0.00087 2.06449 A38 2.08081 -0.00161 -0.00506 -0.00284 -0.00786 2.07294 A39 2.07783 0.00028 -0.00090 0.00007 -0.00089 2.07694 A40 2.12453 0.00133 0.00582 0.00277 0.00862 2.13315 A41 2.06764 0.00223 -0.00213 0.00866 0.00776 2.07540 A42 2.06978 -0.00042 -0.01523 0.00220 -0.01179 2.05798 A43 2.09592 -0.00176 -0.01954 -0.00043 -0.01862 2.07730 A44 2.01479 0.00359 0.00226 0.00479 0.00697 2.02177 A45 1.94715 -0.00022 -0.00323 -0.00127 -0.00469 1.94246 A46 2.32124 -0.00338 0.00093 -0.00353 -0.00239 2.31885 A47 1.80692 0.00308 0.00404 0.00033 0.00366 1.81058 A48 1.98406 0.00247 0.00070 0.00549 0.00531 1.98937 A49 2.09590 0.00045 0.00564 0.00248 0.00846 2.10435 A50 2.20309 -0.00294 -0.00625 -0.00874 -0.01461 2.18848 A51 1.78954 0.00115 0.00761 0.00925 0.01795 1.80749 A52 1.92885 0.00048 -0.00511 0.00465 -0.00062 1.92823 A53 1.95959 0.00048 0.00119 0.00284 0.00372 1.96330 A54 1.95741 -0.00068 -0.01120 -0.00225 -0.01379 1.94362 A55 1.96028 -0.00158 -0.00327 -0.01077 -0.01445 1.94583 A56 1.86958 0.00017 0.00992 -0.00316 0.00681 1.87639 A57 1.78275 -0.00123 -0.00615 0.00029 -0.00531 1.77744 A58 1.92136 -0.00003 0.01699 -0.00107 0.01575 1.93710 A59 2.00214 0.00045 -0.01863 -0.00274 -0.02174 1.98039 A60 1.95471 0.00144 0.01288 0.00590 0.01868 1.97339 A61 1.98719 -0.00054 -0.01541 -0.00798 -0.02373 1.96346 A62 1.81985 0.00001 0.01081 0.00568 0.01670 1.83655 A63 1.85831 0.00168 0.01563 0.00060 0.01622 1.87453 A64 1.97754 0.00080 -0.02740 0.01392 -0.01348 1.96406 A65 1.93837 -0.00193 -0.01523 -0.00595 -0.02117 1.91720 D1 0.90735 -0.00433 0.03042 -0.08385 -0.05345 0.85390 D2 -0.94529 -0.00134 0.03439 -0.07363 -0.03923 -0.98452 D3 3.13114 -0.00210 0.02747 -0.07857 -0.05108 3.08006 D4 1.92902 -0.00226 0.07577 -0.08698 -0.01124 1.91778 D5 -2.49441 -0.00118 0.08092 -0.08541 -0.00444 -2.49885 D6 -0.26159 -0.00238 0.07269 -0.08064 -0.00797 -0.26956 D7 -2.23457 0.00034 0.04158 -0.01545 0.02609 -2.20849 D8 2.18324 -0.00059 0.04241 -0.00777 0.03467 2.21791 D9 -0.05551 -0.00024 0.05276 -0.01718 0.03561 -0.01990 D10 -2.74592 -0.00204 -0.16377 0.06660 -0.09735 -2.84327 D11 -0.63607 -0.00103 -0.15927 0.04719 -0.11188 -0.74795 D12 1.44237 -0.00035 -0.15972 0.04746 -0.11229 1.33009 D13 1.10910 -0.00091 -0.04762 -0.13900 -0.18703 0.92207 D14 3.12194 -0.00087 -0.02475 -0.16290 -0.18719 2.93474 D15 -0.92954 -0.00170 -0.05841 -0.14725 -0.20565 -1.13519 D16 -1.00490 0.00007 -0.03657 -0.11285 -0.14985 -1.15475 D17 1.00794 0.00012 -0.01369 -0.13675 -0.15001 0.85793 D18 -3.04354 -0.00071 -0.04736 -0.12110 -0.16847 3.07118 D19 -3.08035 -0.00111 -0.05455 -0.11662 -0.17162 3.03122 D20 -1.06751 -0.00107 -0.03167 -0.14052 -0.17178 -1.23929 D21 1.16420 -0.00190 -0.06534 -0.12487 -0.19024 0.97396 D22 1.49394 -0.00074 0.09993 -0.07109 0.02866 1.52260 D23 -0.64210 -0.00222 0.09584 -0.04766 0.04800 -0.59410 D24 -2.70545 -0.00070 0.09968 -0.05237 0.04721 -2.65824 D25 -1.39228 -0.00004 -0.06023 0.01889 -0.04124 -1.43352 D26 2.81189 -0.00103 -0.07961 0.01239 -0.06726 2.74463 D27 0.76624 -0.00131 -0.09307 0.00767 -0.08535 0.68089 D28 0.73122 0.00001 -0.05432 0.00108 -0.05320 0.67803 D29 -1.34779 -0.00098 -0.07370 -0.00542 -0.07922 -1.42701 D30 2.88975 -0.00126 -0.08716 -0.01014 -0.09731 2.79244 D31 2.69175 0.00015 -0.03253 -0.00162 -0.03389 2.65786 D32 0.61274 -0.00083 -0.05191 -0.00812 -0.05991 0.55283 D33 -1.43290 -0.00112 -0.06537 -0.01284 -0.07800 -1.51091 D34 -1.85280 -0.00492 -0.11529 0.06234 -0.05287 -1.90567 D35 0.28728 0.00173 -0.10428 0.06880 -0.03547 0.25181 D36 2.38883 0.00120 -0.10096 0.06718 -0.03347 2.35536 D37 2.64057 0.00300 0.41888 -0.09745 0.32193 2.96251 D38 -0.59540 0.00217 0.46203 -0.15196 0.31056 -0.28484 D39 0.57507 0.00364 0.40833 -0.08838 0.31935 0.89441 D40 -2.66090 0.00281 0.45148 -0.14289 0.30797 -2.35293 D41 -1.62499 0.00073 0.43517 -0.10924 0.32605 -1.29894 D42 1.42223 -0.00010 0.47832 -0.16375 0.31468 1.73690 D43 0.18466 -0.00036 0.06928 -0.06097 0.00846 0.19312 D44 -1.90466 -0.00044 0.08051 -0.06568 0.01483 -1.88983 D45 2.29229 -0.00130 0.07064 -0.06673 0.00412 2.29641 D46 2.25277 0.00159 0.09212 -0.06144 0.03074 2.28350 D47 0.16345 0.00151 0.10336 -0.06616 0.03710 0.20055 D48 -1.92279 0.00065 0.09349 -0.06721 0.02640 -1.89639 D49 -1.85877 0.00109 0.05128 -0.04509 0.00611 -1.85266 D50 2.33509 0.00102 0.06251 -0.04980 0.01248 2.34757 D51 0.24886 0.00016 0.05265 -0.05086 0.00177 0.25063 D52 -0.06246 -0.00001 0.03432 -0.00966 0.02496 -0.03751 D53 3.06961 -0.00038 0.04075 0.00611 0.04746 3.11707 D54 -3.12485 0.00130 -0.00255 0.03696 0.03381 -3.09103 D55 0.00722 0.00093 0.00389 0.05273 0.05632 0.06354 D56 -3.07072 -0.00192 -0.04018 -0.03055 -0.07034 -3.14106 D57 0.08756 -0.00019 -0.05903 0.01637 -0.04209 0.04547 D58 -0.00801 -0.00144 -0.00444 -0.07442 -0.07876 -0.08677 D59 -3.13291 0.00029 -0.02330 -0.02750 -0.05051 3.09977 D60 3.13651 0.00012 -0.00061 0.02803 0.02760 -3.11907 D61 0.00649 0.00051 -0.00843 0.00879 0.00040 0.00688 D62 3.13947 -0.00000 0.00317 -0.01358 -0.01055 3.12892 D63 -0.00466 -0.00024 -0.00242 -0.01895 -0.02163 -0.02628 D64 -0.01152 -0.00027 0.00952 0.00207 0.01155 0.00003 D65 3.12754 -0.00051 0.00393 -0.00329 0.00048 3.12802 D66 0.00375 -0.00064 -0.00100 -0.02026 -0.02123 -0.01748 D67 3.12460 0.00073 0.01730 0.02595 0.04322 -3.11537 D68 -0.00781 0.00046 0.00855 0.01922 0.02769 0.01988 D69 -3.12877 -0.00090 -0.00965 -0.02673 -0.03640 3.11802 D70 3.13610 -0.00018 -0.01769 -0.00545 -0.02311 3.11299 D71 0.00173 -0.00012 -0.00683 -0.00483 -0.01168 -0.00995 D72 2.98739 -0.00037 -0.05935 0.01197 -0.04763 2.93976 D73 0.17914 -0.00020 0.04381 -0.02167 0.02235 0.20149 D74 -0.16162 -0.00044 -0.07060 0.01131 -0.05950 -0.22111 D75 -2.96987 -0.00027 0.03255 -0.02232 0.01049 -2.95939 D76 0.00661 0.00008 -0.00104 -0.00422 -0.00526 0.00135 D77 -3.13176 0.00037 0.00610 0.00259 0.00882 -3.12294 D78 -3.12758 0.00015 0.01025 -0.00356 0.00666 -3.12092 D79 0.01724 0.00044 0.01738 0.00325 0.02074 0.03798 D80 0.00002 -0.00060 -0.00021 -0.02381 -0.02411 -0.02410 D81 3.13848 -0.00087 -0.00711 -0.03042 -0.03769 3.10079 D82 0.00491 0.00127 0.00287 0.06022 0.06344 0.06836 D83 3.12860 -0.00054 0.02305 0.01002 0.03388 -3.12070 D84 -0.55609 0.00021 -0.00450 0.03255 0.02787 -0.52822 D85 1.49923 0.00013 0.01790 0.03415 0.05203 1.55126 D86 -2.72463 0.00079 0.03028 0.04020 0.07027 -2.65437 D87 1.51322 0.00113 -0.01143 0.04237 0.03092 1.54414 D88 -2.71464 0.00105 0.01098 0.04397 0.05508 -2.65957 D89 -0.65532 0.00171 0.02336 0.05002 0.07331 -0.58201 D90 -2.66324 -0.00028 -0.00892 0.02893 0.01992 -2.64332 D91 -0.60792 -0.00036 0.01349 0.03053 0.04408 -0.56384 D92 1.45140 0.00031 0.02586 0.03658 0.06231 1.51372 D93 1.00521 -0.00164 -0.08064 -0.02524 -0.10555 0.89966 D94 -0.96544 -0.00094 -0.09105 -0.02830 -0.11963 -1.08507 D95 -3.12201 -0.00110 -0.08685 -0.02565 -0.11257 3.04861 Item Value Threshold Converged? Maximum Force 0.017780 0.000450 NO RMS Force 0.003104 0.000300 NO Maximum Displacement 1.350085 0.001800 NO RMS Displacement 0.327173 0.001200 NO Predicted change in Energy=-2.919672D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.372989 -0.853117 0.170420 2 8 0 0.229409 -0.244290 1.656599 3 6 0 1.385795 -0.126689 2.501353 4 6 0 0.912400 0.060433 3.940227 5 8 0 -0.021224 -0.967253 4.348422 6 6 0 0.677470 -2.094940 4.860665 7 7 0 0.552990 -3.200402 3.895303 8 6 0 1.236327 -4.402434 3.903877 9 7 0 2.184189 -4.813594 4.759289 10 6 0 2.636014 -6.029643 4.434496 11 7 0 2.253541 -6.830139 3.426876 12 6 0 1.301796 -6.386636 2.586739 13 7 0 0.931625 -7.173819 1.544947 14 1 0 0.105386 -6.930979 1.019705 15 1 0 1.252071 -8.130770 1.538674 16 6 0 0.738044 -5.110924 2.803533 17 7 0 -0.247035 -4.393827 2.148535 18 6 0 -0.357522 -3.293681 2.859749 19 1 0 -1.049673 -2.489151 2.663219 20 1 0 3.391812 -6.447465 5.096350 21 6 0 2.130989 -1.624700 5.115913 22 6 0 2.047672 -0.092096 4.961812 23 8 0 1.730916 0.574881 6.179895 24 1 0 0.852106 0.268978 6.458600 25 1 0 2.992519 0.347020 4.631371 26 1 0 2.809385 -2.062517 4.379464 27 1 0 2.493363 -1.907632 6.104789 28 1 0 0.170733 -2.403969 5.780432 29 1 0 0.378562 1.008507 4.043844 30 1 0 1.981511 -1.039988 2.411007 31 1 0 2.000553 0.725727 2.188106 32 8 0 1.218404 -2.204599 0.416771 33 1 0 0.686474 -3.006544 0.281198 34 8 0 1.481122 0.096615 -0.522431 35 1 0 1.136088 0.450354 -1.357642 36 8 0 -0.912076 -0.985173 -0.540748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.612456 0.000000 3 C 2.643241 1.436895 0.000000 4 C 3.916246 2.402975 1.526262 0.000000 5 O 4.198111 2.798465 2.469396 1.447210 0.000000 6 C 4.861403 3.727158 3.153108 2.355426 1.422057 7 N 4.406461 3.722244 3.476258 3.280890 2.349892 8 C 5.223189 4.832629 4.502378 4.474755 3.685040 9 N 6.326416 5.858873 5.263344 5.103377 4.452752 10 C 7.078138 6.854106 6.336004 6.348557 5.718051 11 N 7.061570 7.113677 6.822450 7.038620 6.355882 12 C 6.109101 6.304252 6.261093 6.599111 5.850096 13 N 6.492509 6.965914 7.126221 7.620508 6.876689 14 H 6.142744 6.718098 7.080473 7.619749 6.830990 15 H 7.457154 7.953384 8.062875 8.542754 7.799483 16 C 5.019509 5.025763 5.035226 5.297680 4.487001 17 N 4.102925 4.205670 4.582476 4.939118 4.078223 18 C 3.704388 3.330292 3.632828 3.745693 2.782357 19 H 3.303729 2.772858 3.396901 3.461338 2.492747 20 H 8.042065 7.766084 7.121118 7.059522 6.499303 21 C 5.305073 4.181912 3.104073 2.388906 2.377667 22 C 5.132363 3.775404 2.548163 1.534843 2.328622 23 O 6.324313 4.835883 3.760715 2.439413 2.966895 24 H 6.405456 4.869334 4.012627 2.527712 2.596888 25 H 5.310588 4.102888 2.709785 2.210590 3.300003 26 H 5.011459 4.168479 3.049809 2.880694 3.035278 27 H 6.389423 5.261044 4.169318 3.325366 3.208159 28 H 5.823941 4.655498 4.173097 3.163812 2.037561 29 H 4.297568 2.700126 2.163900 1.092961 2.038682 30 H 2.764506 2.066912 1.094146 2.166204 2.787439 31 H 3.035254 2.088152 1.096660 2.167168 3.408919 32 O 1.613047 2.521527 2.948087 4.199852 4.304136 33 H 2.178943 3.119405 3.702932 4.779737 4.604547 34 O 1.615546 2.535975 3.033516 4.498896 5.207117 35 H 2.148564 3.223390 3.909882 5.316906 5.992340 36 O 1.474650 2.584615 3.907888 4.949863 4.969700 6 7 8 9 10 6 C 0.000000 7 N 1.472911 0.000000 8 C 2.559745 1.382716 0.000000 9 N 3.109913 2.451463 1.341352 0.000000 10 C 4.415812 3.554479 2.210993 1.337314 0.000000 11 N 5.192481 4.035627 2.675071 2.417972 1.342527 12 C 4.896854 3.524931 2.382477 2.823659 2.306900 13 N 6.070716 4.632017 3.652118 4.179901 3.544513 14 H 6.202220 4.731450 3.998877 4.773807 4.344800 15 H 6.913540 5.509169 4.415305 4.716445 3.836120 16 C 3.651249 2.208235 1.400358 2.450454 2.665778 17 N 3.673587 2.261747 2.298186 3.592087 4.026596 18 C 2.551833 1.382065 2.204515 3.518335 4.350467 19 H 2.822622 2.142996 3.228881 4.500489 5.408954 20 H 5.134946 4.477147 3.201603 2.059490 1.088052 21 C 1.548869 2.542205 3.159946 3.209214 4.485855 22 C 2.428800 3.610137 4.511821 4.727812 5.989881 23 O 3.158807 4.567235 5.495320 5.590996 6.890961 24 H 2.858671 4.323952 5.338195 5.522195 6.852149 25 H 3.372714 4.367757 5.115738 5.225103 6.389654 26 H 2.185788 2.573036 2.859355 2.846676 3.971294 27 H 2.209162 3.212185 3.556429 3.217231 4.449854 28 H 1.094647 2.081859 2.941226 3.301974 4.586356 29 H 3.223031 4.215139 5.480295 6.137508 7.401638 30 H 2.968884 2.985162 3.753665 4.449226 5.423978 31 H 4.104787 4.519341 5.461313 6.109728 7.147383 32 O 4.478039 3.678938 4.121979 5.157234 5.725617 33 H 4.669328 3.621761 3.921052 5.055876 5.494517 34 O 5.867409 5.590001 6.316135 7.245759 7.964667 35 H 6.734701 6.423507 7.158434 8.137844 8.819807 36 O 5.738772 5.170319 6.003998 7.234228 7.923930 11 12 13 14 15 11 N 0.000000 12 C 1.344746 0.000000 13 N 2.325346 1.357208 0.000000 14 H 3.227880 2.045313 1.008723 0.000000 15 H 2.501977 2.035415 1.009198 1.738883 0.000000 16 C 2.375076 1.411473 2.424262 2.625814 3.314145 17 N 3.717882 2.561677 3.079272 2.799215 4.072345 18 C 4.432360 3.520545 4.294890 4.102437 5.266257 19 H 5.508045 4.552542 5.207896 4.874950 6.196006 20 H 2.056513 3.266499 4.380933 5.258652 4.479851 21 C 5.473980 5.455301 6.706936 7.002756 7.476502 22 C 6.913728 6.768939 7.941746 8.129146 8.773320 23 O 7.917485 7.845867 9.064434 9.252451 9.877175 24 H 7.845561 7.713023 8.918830 9.054201 9.742762 25 H 7.314951 7.237485 8.386675 8.622584 9.190585 26 H 4.893527 4.917794 6.138883 6.503962 6.878882 27 H 5.608904 5.818761 7.138901 7.536215 7.817778 28 H 5.428471 5.228825 6.424154 6.569826 7.208193 29 H 8.083351 7.593658 8.573262 8.500323 9.516579 30 H 5.884882 5.392545 6.283009 6.337140 7.181381 31 H 7.660917 7.157714 7.997442 7.973830 8.911763 32 O 5.614967 4.712233 5.103741 4.892955 6.031525 33 H 5.193348 4.137530 4.361576 4.035374 5.306490 34 O 8.010841 7.192470 7.578602 7.325156 8.484720 35 H 8.783273 7.894936 8.160566 7.822928 9.057471 36 O 7.741240 6.622553 6.785919 6.230799 7.750296 16 17 18 19 20 16 C 0.000000 17 N 1.383340 0.000000 18 C 2.122686 1.314669 0.000000 19 H 3.176368 2.130004 1.079335 0.000000 20 H 3.753110 5.113536 5.385744 6.427687 0.000000 21 C 4.409213 4.704082 3.750794 4.108478 4.984889 22 C 5.618001 5.628952 4.522585 4.541250 6.497348 23 O 6.686853 6.697179 5.509148 5.430191 7.296985 24 H 6.505065 6.444107 5.206483 5.062505 7.308655 25 H 6.181651 6.255782 5.255104 5.315713 6.822073 26 H 4.008342 4.444520 3.722176 4.244978 4.481174 27 H 4.923466 5.416908 4.536403 4.973497 4.736480 28 H 4.063419 4.162300 3.098552 3.348680 5.214708 29 H 6.254201 5.759234 4.522468 4.022386 8.110423 30 H 4.274671 4.035287 3.278959 3.369237 6.200067 31 H 6.003263 5.591336 4.708212 4.457022 7.864360 32 O 3.791319 3.152655 3.104478 3.204945 6.680125 33 H 3.285308 2.506579 2.796659 2.992645 6.507264 34 O 6.223557 5.503149 5.129703 4.820734 8.834388 35 H 6.957128 6.137783 5.833957 5.439261 9.711962 36 O 5.561379 4.392430 4.147303 3.542074 8.951925 21 22 23 24 25 21 C 0.000000 22 C 1.542584 0.000000 23 O 2.475939 1.424401 0.000000 24 H 2.650352 1.949392 0.971371 0.000000 25 H 2.205605 1.093045 2.010345 2.815355 0.000000 26 H 1.092823 2.191323 3.370536 3.686409 2.429581 27 H 1.090524 2.191167 2.598045 2.748915 2.739266 28 H 2.211663 3.088333 3.386339 2.840568 4.104968 29 H 3.339777 2.199982 2.565075 2.569474 2.759624 30 H 2.771416 2.722036 4.107933 4.401358 2.806411 31 H 3.756803 2.892144 4.003727 4.445747 2.664011 32 O 4.821932 5.080134 6.418861 6.538843 5.236516 33 H 5.231690 5.679350 6.979405 6.994053 5.957201 34 O 5.930950 5.516657 6.724009 7.011431 5.376681 35 H 6.870413 6.407865 7.561996 7.823502 6.270988 36 O 6.455002 6.311566 7.388249 7.326398 6.615997 26 27 28 29 30 26 H 0.000000 27 H 1.760854 0.000000 28 H 3.006957 2.397117 0.000000 29 H 3.930996 4.150150 3.834570 0.000000 30 H 2.367649 3.828685 4.061082 3.071145 0.000000 31 H 3.637383 4.745297 5.103728 2.480843 1.779830 32 O 4.272510 5.836717 5.468659 4.917830 2.432207 33 H 4.711022 6.195698 5.556137 5.511166 3.174988 34 O 5.518578 6.997262 6.906238 4.785191 3.185484 35 H 6.482964 7.942932 7.747978 5.482830 4.139876 36 O 6.262462 7.524036 6.568316 5.163234 4.133849 31 32 33 34 35 31 H 0.000000 32 O 3.512292 0.000000 33 H 4.392374 0.971826 0.000000 34 O 2.830654 2.499341 3.302557 0.000000 35 H 3.659981 3.194384 3.852024 0.970442 0.000000 36 O 4.342491 2.634918 2.704977 2.626404 2.631165 36 36 O 0.000000 Stoichiometry C10H14N5O6P Framework group C1[X(C10H14N5O6P)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.262536 -2.200375 0.148061 2 8 0 2.542640 -0.682582 -0.318696 3 6 0 2.334170 0.403100 0.599183 4 6 0 2.255310 1.700258 -0.201214 5 8 0 1.280898 1.627567 -1.268760 6 6 0 -0.006300 1.995686 -0.789327 7 7 0 -0.850027 0.789346 -0.740993 8 6 0 -2.096766 0.660584 -0.157070 9 7 0 -2.794950 1.581739 0.523545 10 6 0 -3.954648 1.082873 0.964729 11 7 0 -4.463253 -0.147649 0.792932 12 6 0 -3.736644 -1.047443 0.106817 13 7 0 -4.226305 -2.304244 -0.043841 14 1 0 -3.778031 -2.927052 -0.698579 15 1 0 -5.189524 -2.469349 0.208013 16 6 0 -2.482206 -0.661264 -0.412324 17 7 0 -1.527380 -1.327678 -1.159203 18 6 0 -0.605179 -0.415334 -1.372576 19 1 0 0.298957 -0.562014 -1.943531 20 1 0 -4.594048 1.776545 1.506804 21 6 0 0.221061 2.676816 0.583029 22 6 0 1.748907 2.882869 0.635883 23 8 0 2.164698 4.122714 0.071242 24 1 0 1.911204 4.114467 -0.866433 25 1 0 2.134954 2.889296 1.658466 26 1 0 -0.121391 2.028252 1.393185 27 1 0 -0.313008 3.623394 0.672483 28 1 0 -0.447650 2.675449 -1.525115 29 1 0 3.213792 1.907168 -0.683981 30 1 0 1.399128 0.231021 1.140700 31 1 0 3.155717 0.451439 1.324019 32 8 0 0.799670 -2.104362 0.820908 33 1 0 0.115788 -2.545590 0.289807 34 8 0 3.203343 -2.376026 1.449605 35 1 0 3.770174 -3.156541 1.343510 36 8 0 2.442886 -3.192353 -0.928064 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3282558 0.2219768 0.1482120 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 696 primitive gaussians, 362 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2152.6082940528 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 7.64D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/484768/Gau-2426.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.995684 -0.010136 0.005733 0.092078 Ang= -10.65 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998712 0.013403 -0.004450 -0.048742 Ang= 5.82 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1456.02478043 A.U. after 13 cycles NFock= 13 Conv=0.67D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.002321561 -0.003349867 0.003041633 2 8 0.000677137 0.003659411 -0.003029011 3 6 -0.000901120 -0.004097092 0.001335207 4 6 -0.000831765 -0.004070481 -0.001116757 5 8 -0.000842330 0.000344888 0.001321853 6 6 -0.002329662 0.004312513 -0.000539868 7 7 -0.001460764 -0.002506229 0.002161913 8 6 0.003417388 -0.000153899 -0.001824824 9 7 0.000638983 0.001070313 -0.001493500 10 6 -0.002616952 -0.001910768 0.002494917 11 7 0.000561116 0.000656540 -0.000059880 12 6 0.000077561 0.000530676 -0.000355407 13 7 0.000248088 0.000954172 -0.000426016 14 1 -0.000505173 -0.000625602 0.000007167 15 1 -0.000075384 -0.000201927 0.000035444 16 6 0.002868673 -0.000939203 0.001164154 17 7 -0.002777448 -0.001422459 0.002592565 18 6 0.001694143 0.004705397 -0.003259567 19 1 0.000647592 0.000802324 -0.000545689 20 1 0.001010100 0.000614526 -0.000686402 21 6 0.000621449 -0.002778535 -0.001184309 22 6 -0.002244783 0.002986830 0.003857876 23 8 0.001734775 -0.001796159 -0.001427793 24 1 -0.000429283 0.000353133 -0.000208882 25 1 0.000215846 -0.000527587 -0.000557257 26 1 0.000200278 -0.000139990 0.000227877 27 1 -0.000087099 -0.000134252 0.000437405 28 1 0.000076686 0.000178738 0.000344424 29 1 0.000616717 -0.000049781 0.000404037 30 1 0.001153236 0.000552130 -0.000187184 31 1 -0.001363858 0.000585091 -0.000095538 32 8 0.004542160 0.002020534 -0.005869689 33 1 -0.003691779 -0.001574253 0.003746762 34 8 0.001288064 0.001280304 0.000096427 35 1 -0.000275382 -0.000139947 -0.000406234 36 8 0.000464352 0.000810510 0.000004147 ------------------------------------------------------------------- Cartesian Forces: Max 0.005869689 RMS 0.001869297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007006624 RMS 0.001210702 Search for a local minimum. Step number 6 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 6 DE= -1.71D-03 DEPred=-2.92D-03 R= 5.84D-01 TightC=F SS= 1.41D+00 RLast= 8.21D-01 DXNew= 7.0580D-01 2.4639D+00 Trust test= 5.84D-01 RLast= 8.21D-01 DXMaxT set to 7.06D-01 ITU= 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00104 0.00389 0.00477 0.00996 0.01300 Eigenvalues --- 0.01427 0.01654 0.02009 0.02058 0.02120 Eigenvalues --- 0.02146 0.02196 0.02276 0.02315 0.02349 Eigenvalues --- 0.02479 0.02536 0.02753 0.02975 0.03094 Eigenvalues --- 0.03121 0.03533 0.03767 0.04152 0.04736 Eigenvalues --- 0.04790 0.05363 0.05687 0.05847 0.06119 Eigenvalues --- 0.06494 0.06820 0.07506 0.08090 0.08322 Eigenvalues --- 0.09135 0.11197 0.11902 0.12877 0.13269 Eigenvalues --- 0.13796 0.15201 0.15613 0.15886 0.15995 Eigenvalues --- 0.15998 0.16000 0.16007 0.16393 0.16704 Eigenvalues --- 0.17421 0.18722 0.20970 0.21380 0.21822 Eigenvalues --- 0.22626 0.23207 0.23858 0.24922 0.24993 Eigenvalues --- 0.25008 0.25080 0.26025 0.27214 0.27707 Eigenvalues --- 0.28421 0.30495 0.31751 0.34156 0.34189 Eigenvalues --- 0.34242 0.34331 0.34354 0.34470 0.34663 Eigenvalues --- 0.35033 0.36348 0.37079 0.38283 0.39084 Eigenvalues --- 0.39521 0.41327 0.42865 0.43036 0.45381 Eigenvalues --- 0.45899 0.46015 0.46755 0.47452 0.48122 Eigenvalues --- 0.49393 0.50300 0.52904 0.53067 0.53116 Eigenvalues --- 0.53449 0.53521 0.54481 0.56628 0.57237 Eigenvalues --- 0.61305 0.86052 RFO step: Lambda=-2.19853732D-03 EMin= 1.04159472D-03 Quartic linear search produced a step of -0.03585. Iteration 1 RMS(Cart)= 0.18701520 RMS(Int)= 0.00498568 Iteration 2 RMS(Cart)= 0.01064599 RMS(Int)= 0.00011675 Iteration 3 RMS(Cart)= 0.00007216 RMS(Int)= 0.00010956 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010956 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.04710 -0.00020 0.00001 -0.00110 -0.00109 3.04601 R2 3.04822 -0.00025 -0.00006 0.00105 0.00099 3.04921 R3 3.05294 0.00150 -0.00020 0.00610 0.00590 3.05884 R4 2.78668 -0.00048 0.00003 -0.00085 -0.00083 2.78586 R5 2.71534 0.00065 0.00007 -0.00041 -0.00033 2.71501 R6 2.88422 0.00119 0.00004 0.00195 0.00199 2.88621 R7 2.06764 0.00018 0.00008 -0.00144 -0.00136 2.06628 R8 2.07239 -0.00028 -0.00002 -0.00011 -0.00013 2.07226 R9 2.73483 -0.00137 -0.00016 -0.00017 -0.00031 2.73452 R10 2.90043 0.00131 0.00008 0.00231 0.00251 2.90294 R11 2.06540 -0.00031 0.00001 -0.00060 -0.00059 2.06480 R12 2.68730 -0.00158 0.00008 -0.00357 -0.00359 2.68371 R13 2.78340 -0.00137 -0.00041 0.00601 0.00560 2.78900 R14 2.92694 -0.00204 -0.00036 0.00419 0.00373 2.93067 R15 2.06858 0.00020 0.00002 -0.00033 -0.00031 2.06827 R16 2.61295 0.00079 -0.00027 0.00649 0.00622 2.61917 R17 2.61172 -0.00032 -0.00014 0.00282 0.00268 2.61440 R18 2.53479 -0.00067 0.00001 -0.00116 -0.00114 2.53364 R19 2.64629 -0.00148 -0.00003 -0.00155 -0.00157 2.64472 R20 2.52716 -0.00009 -0.00001 0.00011 0.00011 2.52727 R21 2.53701 -0.00007 0.00005 -0.00108 -0.00103 2.53598 R22 2.05612 0.00005 0.00001 -0.00009 -0.00008 2.05604 R23 2.54120 0.00041 0.00005 -0.00058 -0.00053 2.54067 R24 2.56475 0.00031 0.00001 0.00020 0.00021 2.56496 R25 2.66730 -0.00063 0.00001 -0.00115 -0.00115 2.66615 R26 1.90621 0.00026 -0.00000 0.00028 0.00028 1.90649 R27 1.90711 0.00017 -0.00001 0.00042 0.00041 1.90752 R28 2.61413 0.00201 -0.00004 0.00325 0.00321 2.61734 R29 2.48436 0.00071 0.00010 -0.00121 -0.00113 2.48324 R30 2.03965 0.00028 -0.00008 0.00209 0.00201 2.04166 R31 2.91506 -0.00083 -0.00027 0.00386 0.00365 2.91872 R32 2.06514 0.00003 0.00011 -0.00224 -0.00213 2.06301 R33 2.06079 0.00040 0.00007 -0.00058 -0.00051 2.06028 R34 2.69173 -0.00237 0.00010 -0.00564 -0.00553 2.68619 R35 2.06556 0.00014 -0.00004 0.00120 0.00115 2.06671 R36 1.83562 0.00022 0.00000 0.00013 0.00014 1.83576 R37 1.83648 0.00280 -0.00006 0.00456 0.00450 1.84098 R38 1.83387 0.00040 -0.00001 0.00064 0.00063 1.83449 A1 1.79492 0.00207 0.00021 0.00247 0.00269 1.79761 A2 1.80739 0.00087 -0.00016 0.00619 0.00604 1.81342 A3 1.98309 -0.00200 0.00028 -0.01213 -0.01184 1.97125 A4 1.77067 -0.00042 0.00030 -0.00550 -0.00521 1.76546 A5 2.04356 0.00012 -0.00043 0.00869 0.00826 2.05183 A6 2.03036 -0.00019 -0.00015 0.00100 0.00086 2.03121 A7 2.09567 0.00701 0.00005 0.01721 0.01726 2.11293 A8 1.89089 -0.00138 0.00003 -0.00522 -0.00518 1.88571 A9 1.89791 0.00175 0.00052 0.00374 0.00426 1.90217 A10 1.92498 -0.00100 -0.00056 -0.00189 -0.00244 1.92254 A11 1.92736 0.00057 0.00032 0.00016 0.00049 1.92784 A12 1.92608 0.00019 -0.00033 0.00286 0.00253 1.92861 A13 1.89654 -0.00011 0.00001 0.00036 0.00037 1.89691 A14 1.95945 -0.00095 0.00012 -0.00119 -0.00099 1.95846 A15 1.96696 0.00169 0.00040 0.00149 0.00194 1.96890 A16 1.92540 -0.00033 -0.00068 0.00846 0.00772 1.93312 A17 1.79145 0.00051 0.00052 -0.00624 -0.00593 1.78553 A18 1.84849 0.00023 0.00015 -0.00160 -0.00140 1.84709 A19 1.96533 -0.00121 -0.00044 -0.00229 -0.00268 1.96265 A20 1.92597 -0.00196 -0.00010 -0.00659 -0.00759 1.91838 A21 1.89395 0.00116 0.00012 0.00445 0.00478 1.89872 A22 1.85426 0.00285 0.00042 -0.00092 -0.00104 1.85322 A23 1.87453 -0.00121 0.00054 -0.00963 -0.00896 1.86557 A24 1.99894 -0.00567 -0.00038 -0.01276 -0.01296 1.98598 A25 1.87517 0.00270 -0.00024 0.00957 0.00926 1.88444 A26 1.96240 0.00037 -0.00038 0.00888 0.00865 1.97104 A27 2.22260 -0.00160 -0.00103 0.01712 0.01612 2.23872 A28 2.21108 -0.00008 0.00085 -0.01560 -0.01475 2.19632 A29 1.84580 0.00178 0.00029 -0.00092 -0.00064 1.84516 A30 2.23909 -0.00018 -0.00018 0.00362 0.00344 2.24254 A31 1.83289 -0.00027 -0.00007 0.00112 0.00104 1.83393 A32 2.21112 0.00046 0.00026 -0.00470 -0.00444 2.20668 A33 1.94185 -0.00002 -0.00015 0.00304 0.00290 1.94474 A34 2.25006 -0.00040 -0.00001 -0.00031 -0.00035 2.24971 A35 2.02210 0.00013 0.00001 0.00015 0.00012 2.02222 A36 2.01028 0.00035 0.00003 0.00074 0.00073 2.01101 A37 2.06449 0.00008 0.00007 -0.00105 -0.00097 2.06352 A38 2.07294 0.00031 0.00006 -0.00063 -0.00058 2.07237 A39 2.07694 -0.00035 -0.00001 -0.00053 -0.00054 2.07639 A40 2.13315 0.00004 -0.00005 0.00123 0.00117 2.13432 A41 2.07540 0.00047 -0.00037 0.00670 0.00628 2.08168 A42 2.05798 -0.00027 -0.00025 0.00137 0.00108 2.05906 A43 2.07730 -0.00036 -0.00019 0.00005 -0.00019 2.07711 A44 2.02177 0.00025 -0.00015 0.00364 0.00349 2.02526 A45 1.94246 -0.00047 0.00003 -0.00146 -0.00143 1.94103 A46 2.31885 0.00022 0.00013 -0.00222 -0.00209 2.31676 A47 1.81058 0.00114 0.00005 0.00308 0.00309 1.81367 A48 1.98937 -0.00197 -0.00016 -0.00056 -0.00073 1.98865 A49 2.10435 0.00078 -0.00006 0.00380 0.00377 2.10812 A50 2.18848 0.00125 0.00025 -0.00327 -0.00299 2.18549 A51 1.80749 -0.00140 -0.00031 0.00322 0.00232 1.80981 A52 1.92823 0.00012 -0.00020 0.00354 0.00348 1.93171 A53 1.96330 0.00065 -0.00008 0.00326 0.00339 1.96669 A54 1.94362 0.00045 0.00000 -0.00118 -0.00102 1.94260 A55 1.94583 0.00047 0.00037 -0.00454 -0.00399 1.94184 A56 1.87639 -0.00028 0.00019 -0.00398 -0.00390 1.87249 A57 1.77744 -0.00018 -0.00008 0.00133 0.00098 1.77842 A58 1.93710 0.00041 0.00018 0.00100 0.00124 1.93834 A59 1.98039 0.00017 -0.00004 -0.00005 0.00000 1.98040 A60 1.97339 0.00020 -0.00010 0.00227 0.00223 1.97562 A61 1.96346 -0.00060 0.00017 -0.00790 -0.00763 1.95583 A62 1.83655 0.00002 -0.00012 0.00324 0.00306 1.83961 A63 1.87453 0.00003 0.00011 -0.00192 -0.00181 1.87272 A64 1.96406 -0.00222 -0.00072 0.00480 0.00407 1.96814 A65 1.91720 -0.00045 0.00009 -0.00394 -0.00385 1.91335 D1 0.85390 -0.00024 0.00325 -0.06406 -0.06079 0.79310 D2 -0.98452 -0.00070 0.00292 -0.06080 -0.05789 -1.04241 D3 3.08006 0.00017 0.00304 -0.05890 -0.05586 3.02419 D4 1.91778 -0.00333 0.00374 -0.11963 -0.11589 1.80189 D5 -2.49885 -0.00195 0.00372 -0.11400 -0.11029 -2.60914 D6 -0.26956 -0.00246 0.00348 -0.11146 -0.10798 -0.37754 D7 -2.20849 0.00133 0.00089 -0.01219 -0.01131 -2.21979 D8 2.21791 -0.00099 0.00062 -0.01486 -0.01423 2.20367 D9 -0.01990 -0.00069 0.00104 -0.02238 -0.02134 -0.04124 D10 -2.84327 0.00029 -0.00371 0.10011 0.09641 -2.74686 D11 -0.74795 0.00119 -0.00299 0.09942 0.09642 -0.65153 D12 1.33009 0.00153 -0.00300 0.10103 0.09803 1.42811 D13 0.92207 0.00100 0.00461 -0.02365 -0.01894 0.90313 D14 2.93474 0.00212 0.00562 -0.03134 -0.02582 2.90892 D15 -1.13519 0.00154 0.00480 -0.02647 -0.02166 -1.15685 D16 -1.15475 -0.00063 0.00376 -0.02511 -0.02125 -1.17600 D17 0.85793 0.00048 0.00478 -0.03280 -0.02813 0.82980 D18 3.07118 -0.00009 0.00396 -0.02793 -0.02397 3.04721 D19 3.03122 -0.00098 0.00375 -0.02752 -0.02367 3.00755 D20 -1.23929 0.00013 0.00477 -0.03521 -0.03055 -1.26984 D21 0.97396 -0.00044 0.00395 -0.03034 -0.02639 0.94757 D22 1.52260 0.00198 0.00337 -0.05324 -0.04981 1.47279 D23 -0.59410 0.00014 0.00249 -0.05058 -0.04799 -0.64210 D24 -2.65824 0.00117 0.00269 -0.04460 -0.04183 -2.70007 D25 -1.43352 0.00056 -0.00117 0.01127 0.01007 -1.42345 D26 2.74463 0.00023 -0.00109 0.00739 0.00632 2.75094 D27 0.68089 -0.00019 -0.00103 0.00258 0.00153 0.68242 D28 0.67803 0.00059 -0.00048 0.00673 0.00620 0.68422 D29 -1.42701 0.00027 -0.00040 0.00285 0.00244 -1.42457 D30 2.79244 -0.00016 -0.00034 -0.00196 -0.00235 2.79010 D31 2.65786 0.00062 -0.00022 0.00046 0.00021 2.65807 D32 0.55283 0.00030 -0.00013 -0.00342 -0.00355 0.54928 D33 -1.51091 -0.00013 -0.00008 -0.00823 -0.00833 -1.51924 D34 -1.90567 0.00456 -0.00317 0.08558 0.08238 -1.82329 D35 0.25181 0.00011 -0.00331 0.07227 0.06893 0.32074 D36 2.35536 0.00144 -0.00324 0.07714 0.07382 2.42918 D37 2.96251 -0.00059 0.00688 -0.12154 -0.11488 2.84763 D38 -0.28484 0.00086 0.00919 -0.11303 -0.10408 -0.38892 D39 0.89441 -0.00144 0.00651 -0.11547 -0.10876 0.78565 D40 -2.35293 0.00001 0.00881 -0.10696 -0.09797 -2.45090 D41 -1.29894 0.00000 0.00745 -0.12554 -0.11805 -1.41699 D42 1.73690 0.00145 0.00975 -0.11703 -0.10725 1.62965 D43 0.19312 0.00001 0.00274 -0.06348 -0.06081 0.13231 D44 -1.88983 0.00021 0.00301 -0.06564 -0.06263 -1.95247 D45 2.29641 0.00005 0.00296 -0.06522 -0.06238 2.23403 D46 2.28350 0.00005 0.00295 -0.06616 -0.06323 2.22027 D47 0.20055 0.00025 0.00321 -0.06832 -0.06505 0.13550 D48 -1.89639 0.00009 0.00317 -0.06791 -0.06479 -1.96119 D49 -1.85266 -0.00047 0.00204 -0.05606 -0.05398 -1.90664 D50 2.34757 -0.00027 0.00230 -0.05822 -0.05580 2.29177 D51 0.25063 -0.00043 0.00225 -0.05780 -0.05554 0.19508 D52 -0.03751 0.00019 0.00061 0.00134 0.00208 -0.03543 D53 3.11707 -0.00031 0.00009 -0.00244 -0.00222 3.11485 D54 -3.09103 -0.00097 -0.00132 -0.00474 -0.00606 -3.09709 D55 0.06354 -0.00146 -0.00185 -0.00851 -0.01036 0.05319 D56 -3.14106 0.00137 0.00075 0.00695 0.00784 -3.13322 D57 0.04547 0.00006 -0.00109 0.00782 0.00683 0.05230 D58 -0.08677 0.00242 0.00263 0.01513 0.01774 -0.06903 D59 3.09977 0.00111 0.00079 0.01601 0.01672 3.11649 D60 -3.11907 -0.00102 -0.00102 -0.00611 -0.00714 -3.12621 D61 0.00688 -0.00042 -0.00039 -0.00151 -0.00192 0.00496 D62 3.12892 0.00044 0.00052 0.00238 0.00290 3.13182 D63 -0.02628 0.00038 0.00067 0.00033 0.00102 -0.02527 D64 0.00003 -0.00004 0.00000 -0.00139 -0.00136 -0.00133 D65 3.12802 -0.00010 0.00016 -0.00344 -0.00324 3.12477 D66 -0.01748 0.00092 0.00072 0.00572 0.00645 -0.01103 D67 -3.11537 -0.00125 -0.00079 -0.01118 -0.01195 -3.12732 D68 0.01988 -0.00087 -0.00062 -0.00655 -0.00716 0.01273 D69 3.11802 0.00127 0.00088 0.01024 0.01113 3.12915 D70 3.11299 0.00037 0.00005 0.00615 0.00619 3.11918 D71 -0.00995 0.00025 0.00012 0.00262 0.00273 -0.00722 D72 2.93976 -0.00053 -0.00090 0.00194 0.00106 2.94082 D73 0.20149 -0.00001 0.00113 -0.01955 -0.01843 0.18306 D74 -0.22111 -0.00040 -0.00097 0.00558 0.00461 -0.21651 D75 -2.95939 0.00011 0.00106 -0.01592 -0.01487 -2.97426 D76 0.00135 0.00014 0.00014 0.00081 0.00094 0.00230 D77 -3.12294 0.00022 -0.00005 0.00339 0.00331 -3.11963 D78 -3.12092 0.00001 0.00021 -0.00283 -0.00262 -3.12353 D79 0.03798 0.00009 0.00002 -0.00025 -0.00025 0.03773 D80 -0.02410 0.00100 0.00086 0.00828 0.00914 -0.01496 D81 3.10079 0.00092 0.00104 0.00583 0.00689 3.10768 D82 0.06836 -0.00215 -0.00215 -0.01430 -0.01646 0.05190 D83 -3.12070 -0.00078 -0.00020 -0.01501 -0.01519 -3.13589 D84 -0.52822 0.00032 -0.00120 0.03361 0.03248 -0.49574 D85 1.55126 0.00079 -0.00108 0.03669 0.03563 1.58688 D86 -2.65437 0.00052 -0.00119 0.03683 0.03570 -2.61867 D87 1.54414 -0.00013 -0.00161 0.03908 0.03744 1.58157 D88 -2.65957 0.00034 -0.00149 0.04215 0.04058 -2.61899 D89 -0.58201 0.00008 -0.00160 0.04230 0.04065 -0.54136 D90 -2.64332 0.00014 -0.00111 0.03013 0.02911 -2.61421 D91 -0.56384 0.00061 -0.00099 0.03320 0.03225 -0.53159 D92 1.51372 0.00035 -0.00110 0.03335 0.03232 1.54604 D93 0.89966 -0.00042 0.00024 -0.01731 -0.01720 0.88246 D94 -1.08507 -0.00058 0.00028 -0.02097 -0.02057 -1.10564 D95 3.04861 0.00003 0.00022 -0.01474 -0.01452 3.03408 Item Value Threshold Converged? Maximum Force 0.007007 0.000450 NO RMS Force 0.001211 0.000300 NO Maximum Displacement 0.984214 0.001800 NO RMS Displacement 0.189179 0.001200 NO Predicted change in Energy=-1.296779D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.397024 -1.113521 0.280000 2 8 0 0.308854 -0.315105 1.677464 3 6 0 1.454510 -0.194792 2.536044 4 6 0 0.956616 0.080341 3.953469 5 8 0 -0.038552 -0.879821 4.379706 6 6 0 0.598109 -2.039884 4.895224 7 7 0 0.499558 -3.120469 3.894812 8 6 0 1.231999 -4.295062 3.824959 9 7 0 2.224831 -4.708182 4.625720 10 6 0 2.706859 -5.892850 4.234859 11 7 0 2.319886 -6.662011 3.205509 12 6 0 1.322285 -6.219145 2.420492 13 7 0 0.940417 -6.976501 1.360823 14 1 0 0.088218 -6.746997 0.872049 15 1 0 1.305860 -7.915022 1.293384 16 6 0 0.721571 -4.976854 2.714421 17 7 0 -0.316344 -4.272285 2.127353 18 6 0 -0.437647 -3.202258 2.880424 19 1 0 -1.159690 -2.412835 2.729676 20 1 0 3.508898 -6.303520 4.844652 21 6 0 2.055190 -1.623073 5.224311 22 6 0 2.054089 -0.092900 5.014299 23 8 0 1.742199 0.634067 6.195328 24 1 0 0.834974 0.397102 6.449279 25 1 0 3.031701 0.278499 4.694268 26 1 0 2.758624 -2.115427 4.550094 27 1 0 2.346866 -1.882159 6.242374 28 1 0 0.032015 -2.346498 5.780331 29 1 0 0.471523 1.057730 4.010670 30 1 0 2.022042 -1.128881 2.504921 31 1 0 2.101199 0.620858 2.191050 32 8 0 1.187956 -2.461430 0.681476 33 1 0 0.600477 -3.234863 0.757274 34 8 0 1.535695 -0.318103 -0.551162 35 1 0 1.189407 -0.070470 -1.423608 36 8 0 -0.912495 -1.262135 -0.380585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.611877 0.000000 3 C 2.655574 1.436719 0.000000 4 C 3.902926 2.399203 1.527315 0.000000 5 O 4.129399 2.782392 2.469329 1.447048 0.000000 6 C 4.711569 3.662310 3.115047 2.347506 1.420156 7 N 4.135846 3.580931 3.364189 3.233810 2.354822 8 C 4.835920 4.615624 4.303839 4.385944 3.685907 9 N 5.928553 5.626927 5.032974 4.999024 4.454186 10 C 6.619535 6.588015 6.076366 6.230694 5.717406 11 N 6.560621 6.830987 6.559114 6.919340 6.354108 12 C 5.612950 6.036292 6.026912 6.493633 5.847972 13 N 5.986484 6.698756 6.901957 7.518052 6.873249 14 H 5.672912 6.485877 6.896885 7.540677 6.836920 15 H 6.936378 7.674651 7.821013 8.433496 7.799159 16 C 4.577890 4.793487 4.841191 5.212074 4.487387 17 N 3.728190 4.031445 4.464180 4.888812 4.081553 18 C 3.438271 3.215592 3.569833 3.724360 2.792998 19 H 3.180015 2.768437 3.433839 3.491754 2.515885 20 H 7.579967 7.492161 6.845929 6.932679 6.497468 21 C 5.239787 4.164204 3.102834 2.392389 2.376876 22 C 5.118704 3.772227 2.551789 1.536171 2.324027 23 O 6.313055 4.833891 3.762995 2.439197 2.959631 24 H 6.366616 4.853274 4.005942 2.518770 2.583934 25 H 5.325881 4.106991 2.714677 2.212246 3.296530 26 H 4.981433 4.182647 3.073426 2.902515 3.062670 27 H 6.320015 5.239041 4.168979 3.320134 3.188171 28 H 5.648638 4.586580 4.144723 3.175195 2.029255 29 H 4.317150 2.712009 2.170161 1.092646 2.037269 30 H 2.755212 2.069282 1.093428 2.166944 2.796944 31 H 3.092636 2.086216 1.096591 2.169873 3.408927 32 O 1.613572 2.524187 2.940768 4.149705 4.205081 33 H 2.183867 3.075188 3.624283 4.618774 4.367676 34 O 1.618670 2.543997 3.090734 4.559144 5.206461 35 H 2.148978 3.232935 3.970463 5.384226 5.986767 36 O 1.474211 2.573737 3.904953 4.907122 4.854926 6 7 8 9 10 6 C 0.000000 7 N 1.475873 0.000000 8 C 2.575483 1.386007 0.000000 9 N 3.136666 2.455937 1.340747 0.000000 10 C 4.441651 3.560043 2.212727 1.337372 0.000000 11 N 5.213801 4.041195 2.677623 2.417330 1.341983 12 C 4.910698 3.528781 2.383858 2.821459 2.305525 13 N 6.081066 4.635131 3.653369 4.177864 3.543262 14 H 6.213119 4.738987 4.004984 4.776183 4.346877 15 H 6.927583 5.514099 4.417968 4.715166 3.834612 16 C 3.660183 2.211058 1.399526 2.446434 2.663110 17 N 3.671641 2.261921 2.297771 3.590183 4.025863 18 C 2.546237 1.383483 2.207732 3.521739 4.354503 19 H 2.813991 2.147415 3.234594 4.507614 5.415375 20 H 5.162737 4.482202 3.202803 2.059579 1.088009 21 C 1.550843 2.535696 3.126556 3.147219 4.431104 22 C 2.434092 3.582735 4.443932 4.634757 5.888384 23 O 3.185785 4.575267 5.493201 5.588938 6.882925 24 H 2.900015 4.360173 5.390833 5.596516 6.926118 25 H 3.367143 4.313220 4.991201 5.052002 6.196946 26 H 2.189212 2.557906 2.758118 2.648213 3.790908 27 H 2.213106 3.233729 3.592899 3.258047 4.499484 28 H 1.094481 2.091127 3.010040 3.423320 4.703179 29 H 3.223921 4.179899 5.409731 6.057897 7.304625 30 H 2.927638 2.866387 3.520138 4.165370 5.114397 31 H 4.080610 4.411982 5.252755 5.860168 6.853639 32 O 4.275663 3.351678 3.639455 4.656185 5.168002 33 H 4.307042 3.141244 3.306589 4.446804 4.857503 34 O 5.788499 5.356633 5.921053 6.822595 7.440123 35 H 6.644988 6.169601 6.737689 7.692519 8.259602 36 O 5.542651 4.870967 5.611070 6.839674 7.472990 11 12 13 14 15 11 N 0.000000 12 C 1.344466 0.000000 13 N 2.324802 1.357317 0.000000 14 H 3.229954 2.049201 1.008869 0.000000 15 H 2.500901 2.036330 1.009414 1.739097 0.000000 16 C 2.373928 1.410865 2.424605 2.632276 3.315655 17 N 3.717918 2.561503 3.078929 2.804221 4.073890 18 C 4.436165 3.522854 4.295714 4.107953 5.269597 19 H 5.512655 4.554535 5.206848 4.877808 6.198059 20 H 2.056466 3.265723 4.380304 5.261112 4.479042 21 C 5.434752 5.433455 6.695406 7.004696 7.456695 22 C 6.818768 6.692851 7.872238 8.080835 8.694288 23 O 7.906042 7.835319 9.051853 9.249489 9.864399 24 H 7.909367 7.761657 8.959550 9.094025 9.792670 25 H 7.133987 7.093063 8.253506 8.522386 9.037607 26 H 4.761495 4.841362 6.091582 6.489263 6.808229 27 H 5.663061 5.870775 7.194440 7.590028 7.872206 28 H 5.521568 5.286843 6.464842 6.592328 7.263871 29 H 7.978667 7.497024 8.472923 8.420904 9.412228 30 H 5.585254 5.138830 6.055867 6.161913 6.930544 31 H 7.356435 6.888033 7.730237 7.750945 8.619722 32 O 5.029601 4.142782 4.572599 4.428524 5.489080 33 H 4.549238 3.491882 3.805218 3.551150 4.763283 34 O 7.414358 6.610489 6.953007 6.741765 7.821020 35 H 8.133580 7.252653 7.450391 7.145535 8.302566 36 O 7.243412 6.116553 6.254580 5.714388 7.210005 16 17 18 19 20 16 C 0.000000 17 N 1.385039 0.000000 18 C 2.126154 1.314073 0.000000 19 H 3.180184 2.128751 1.080399 0.000000 20 H 3.750616 5.112935 5.389919 6.434771 0.000000 21 C 4.396127 4.715257 3.768536 4.145163 4.915689 22 C 5.560401 5.605415 4.519987 4.574929 6.380992 23 O 6.681379 6.697635 5.518850 5.451175 7.285305 24 H 6.545336 6.465891 5.226058 5.070491 7.390740 25 H 6.072499 6.205490 5.238519 5.354499 6.601009 26 H 3.963212 4.469580 3.766318 4.330769 4.264951 27 H 4.966405 5.453328 4.560579 4.991653 4.780417 28 H 4.098056 4.144184 3.059799 3.275829 5.349975 29 H 6.177296 5.707598 4.500172 4.043096 8.006821 30 H 4.067187 3.935936 3.238821 3.438382 5.870432 31 H 5.788927 5.458152 4.640818 4.486291 7.547863 32 O 3.267681 2.762730 2.833158 3.115915 6.122129 33 H 2.622903 1.947799 2.363584 2.768445 5.880665 34 O 5.747242 5.122505 4.897777 4.734650 8.296599 35 H 6.435430 5.703672 5.565977 5.315516 9.139039 36 O 5.103760 3.963099 3.824100 3.325499 8.501022 21 22 23 24 25 21 C 0.000000 22 C 1.544518 0.000000 23 O 2.476998 1.421472 0.000000 24 H 2.659056 1.945638 0.971443 0.000000 25 H 2.202384 1.093656 2.010578 2.814203 0.000000 26 H 1.091696 2.191454 3.361492 3.690546 2.413760 27 H 1.090253 2.189825 2.588287 2.742928 2.744827 28 H 2.219401 3.123186 3.461318 2.935911 4.131375 29 H 3.341800 2.199031 2.562584 2.552516 2.762068 30 H 2.764129 2.715008 4.099439 4.392689 2.791662 31 H 3.773329 2.912457 4.020360 4.448135 2.692423 32 O 4.700243 5.013330 6.347585 6.446964 5.197029 33 H 4.966737 5.487002 6.770862 6.756114 5.809862 34 O 5.943812 5.594087 6.816480 7.071683 5.487122 35 H 6.881495 6.495755 7.671384 7.894720 6.398769 36 O 6.352345 6.266778 7.340682 7.242497 6.609416 26 27 28 29 30 26 H 0.000000 27 H 1.757205 0.000000 28 H 3.000212 2.405749 0.000000 29 H 3.948510 4.140091 3.861818 0.000000 30 H 2.387165 3.826420 4.021332 3.074518 0.000000 31 H 3.672131 4.768508 5.096044 2.481475 1.779429 32 O 4.189620 5.709834 5.229506 4.897070 2.407557 33 H 4.505133 5.913205 5.132586 5.387724 3.083873 34 O 5.545155 7.018290 6.816396 4.882181 3.198990 35 H 6.506105 7.961734 7.643076 5.596389 4.152933 36 O 6.206192 7.407526 6.326518 5.155619 4.117694 31 32 33 34 35 31 H 0.000000 32 O 3.551524 0.000000 33 H 4.378866 0.974206 0.000000 34 O 2.953163 2.496832 3.330785 0.000000 35 H 3.791445 3.185604 3.887991 0.970773 0.000000 36 O 4.386493 2.641624 2.734130 2.629435 2.631721 36 36 O 0.000000 Stoichiometry C10H14N5O6P Framework group C1[X(C10H14N5O6P)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.526382 -2.506813 0.162349 2 8 0 2.298714 -1.139954 -0.202821 3 6 0 2.294099 -0.022060 0.699650 4 6 0 2.582821 1.240549 -0.109762 5 8 0 1.709344 1.366854 -1.256511 6 6 0 0.484532 1.971244 -0.867424 7 7 0 -0.560194 0.930659 -0.804713 8 6 0 -1.795471 0.991024 -0.179044 9 7 0 -2.315772 1.991936 0.545569 10 6 0 -3.530970 1.679538 1.008455 11 7 0 -4.238458 0.553866 0.826131 12 6 0 -3.688451 -0.431661 0.095502 13 7 0 -4.383993 -1.584922 -0.073376 14 1 0 -4.066279 -2.257274 -0.755150 15 1 0 -5.350493 -1.601880 0.217327 16 6 0 -2.402828 -0.239720 -0.453016 17 7 0 -1.592917 -1.031917 -1.249760 18 6 0 -0.533023 -0.285276 -1.464098 19 1 0 0.322692 -0.573684 -2.057253 20 1 0 -4.027065 2.448802 1.596575 21 6 0 0.757983 2.665836 0.491944 22 6 0 2.285979 2.529559 0.671366 23 8 0 3.012542 3.628773 0.138055 24 1 0 2.854681 3.641654 -0.820389 25 1 0 2.572631 2.475876 1.725421 26 1 0 0.217792 2.163841 1.296925 27 1 0 0.450877 3.711920 0.498870 28 1 0 0.212069 2.675994 -1.659245 29 1 0 3.599264 1.219945 -0.510128 30 1 0 1.312592 0.045934 1.176729 31 1 0 3.054046 -0.161561 1.477810 32 8 0 0.102851 -1.983278 0.712881 33 1 0 -0.614628 -2.088086 0.062253 34 8 0 2.231504 -2.997297 1.534326 35 1 0 2.529051 -3.916267 1.437575 36 8 0 1.513587 -3.474418 -0.949800 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3257166 0.2443698 0.1587381 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 696 primitive gaussians, 362 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2185.6273245488 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 7.53D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-13362/484768/Gau-2426.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.994711 -0.002744 0.009518 0.102230 Ang= -11.79 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1456.02395602 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.003514574 -0.006984362 0.002591068 2 8 0.001328293 0.004888891 -0.001399794 3 6 -0.002500883 -0.003093170 0.000423343 4 6 0.000328657 -0.003781406 -0.000094727 5 8 -0.001317896 -0.000709144 0.000825986 6 6 0.000167454 0.004880798 0.000314816 7 7 -0.004894192 -0.003359284 -0.000853620 8 6 0.002407781 -0.000076566 -0.001321635 9 7 0.000117528 0.000850414 -0.000617636 10 6 -0.001285782 -0.001166812 0.001160124 11 7 0.000357975 0.000629809 0.000377100 12 6 -0.000440027 -0.001101520 -0.001552819 13 7 0.000347267 0.001334067 0.000413193 14 1 -0.000251143 -0.000424802 -0.000002926 15 1 -0.000053908 0.000008272 0.000097571 16 6 0.001817564 -0.000865074 0.002509094 17 7 -0.002076683 -0.005051287 0.002798397 18 6 -0.000524551 0.003896377 0.006494249 19 1 0.001220526 0.000422776 -0.000522696 20 1 0.000461412 0.000429725 -0.000331215 21 6 0.000356328 -0.001613210 -0.001821549 22 6 -0.001376007 0.002289767 0.002011819 23 8 0.001155345 -0.001153045 -0.000308256 24 1 -0.000358878 0.000253991 -0.000097033 25 1 -0.000222953 -0.000229441 -0.000369758 26 1 0.000189102 -0.000327953 0.000364145 27 1 -0.000462458 -0.000113493 0.000834130 28 1 0.000406154 -0.000656625 -0.000196097 29 1 0.000452806 -0.000056051 -0.000154720 30 1 0.001242203 0.000419525 -0.000552061 31 1 -0.001154677 0.000619715 0.000094368 32 8 0.008885598 0.011073823 -0.012853412 33 1 -0.006722356 -0.003296941 0.002148398 34 8 -0.000391886 0.001053147 0.000651237 35 1 -0.000127161 -0.000174357 -0.000052737 36 8 -0.000595128 0.001183447 -0.001006346 ------------------------------------------------------------------- Cartesian Forces: Max 0.012853412 RMS 0.002678579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025704959 RMS 0.005253937 Search for a local minimum. Step number 7 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 DE= 8.24D-04 DEPred=-1.30D-03 R=-6.36D-01 Trust test=-6.36D-01 RLast= 4.76D-01 DXMaxT set to 3.53D-01 ITU= -1 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00247 0.00389 0.00477 0.01043 0.01113 Eigenvalues --- 0.01448 0.01548 0.02010 0.02061 0.02120 Eigenvalues --- 0.02148 0.02201 0.02274 0.02316 0.02355 Eigenvalues --- 0.02480 0.02565 0.02697 0.02751 0.03040 Eigenvalues --- 0.03106 0.03510 0.04007 0.04249 0.04723 Eigenvalues --- 0.04801 0.05357 0.05581 0.05838 0.06111 Eigenvalues --- 0.06602 0.06857 0.07676 0.07992 0.08628 Eigenvalues --- 0.09823 0.11141 0.11986 0.12865 0.13311 Eigenvalues --- 0.14063 0.14905 0.15198 0.15990 0.15997 Eigenvalues --- 0.15998 0.16000 0.16057 0.16260 0.16505 Eigenvalues --- 0.16873 0.19465 0.20758 0.21121 0.21746 Eigenvalues --- 0.23154 0.23206 0.23710 0.24938 0.24994 Eigenvalues --- 0.25012 0.25060 0.25658 0.27411 0.27764 Eigenvalues --- 0.29523 0.30376 0.34148 0.34183 0.34238 Eigenvalues --- 0.34327 0.34343 0.34424 0.34634 0.35033 Eigenvalues --- 0.36313 0.36730 0.37164 0.39039 0.39468 Eigenvalues --- 0.40099 0.42572 0.42936 0.44920 0.45893 Eigenvalues --- 0.45976 0.46356 0.47049 0.48052 0.49397 Eigenvalues --- 0.50016 0.52508 0.52914 0.53062 0.53107 Eigenvalues --- 0.53439 0.54454 0.56624 0.57229 0.61173 Eigenvalues --- 0.83400 0.86313 RFO step: Lambda=-8.95487243D-03 EMin= 2.47077477D-03 Quartic linear search produced a step of -0.51058. Iteration 1 RMS(Cart)= 0.14994306 RMS(Int)= 0.00457725 Iteration 2 RMS(Cart)= 0.01049605 RMS(Int)= 0.00029371 Iteration 3 RMS(Cart)= 0.00005729 RMS(Int)= 0.00028926 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00028926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.04601 0.00622 0.00056 -0.00361 -0.00305 3.04295 R2 3.04921 -0.00810 -0.00051 -0.00337 -0.00388 3.04533 R3 3.05884 -0.00024 -0.00301 0.01174 0.00873 3.06757 R4 2.78586 0.00086 0.00042 -0.00178 -0.00135 2.78450 R5 2.71501 0.00058 0.00017 -0.00013 0.00004 2.71505 R6 2.88621 0.00935 -0.00102 0.00721 0.00620 2.89240 R7 2.06628 0.00030 0.00069 -0.00058 0.00011 2.06639 R8 2.07226 -0.00025 0.00007 -0.00082 -0.00075 2.07150 R9 2.73452 0.00717 0.00016 -0.00664 -0.00645 2.72807 R10 2.90294 -0.00019 -0.00128 0.01179 0.01060 2.91354 R11 2.06480 -0.00026 0.00030 -0.00148 -0.00118 2.06362 R12 2.68371 0.00569 0.00183 -0.01089 -0.00906 2.67464 R13 2.78900 -0.00240 -0.00286 -0.00217 -0.00503 2.78397 R14 2.93067 -0.00022 -0.00191 -0.00509 -0.00707 2.92360 R15 2.06827 -0.00018 0.00016 0.00046 0.00062 2.06889 R16 2.61917 0.00077 -0.00318 0.00856 0.00526 2.62444 R17 2.61440 -0.00547 -0.00137 0.00295 0.00126 2.61567 R18 2.53364 -0.00055 0.00058 -0.00369 -0.00315 2.53049 R19 2.64472 -0.00264 0.00080 -0.00747 -0.00652 2.63820 R20 2.52727 -0.00006 -0.00006 -0.00004 -0.00002 2.52725 R21 2.53598 -0.00006 0.00052 -0.00139 -0.00075 2.53523 R22 2.05604 -0.00001 0.00004 -0.00012 -0.00007 2.05596 R23 2.54067 0.00040 0.00027 0.00036 0.00067 2.54135 R24 2.56496 -0.00092 -0.00011 -0.00026 -0.00037 2.56459 R25 2.66615 -0.00009 0.00059 -0.00371 -0.00319 2.66296 R26 1.90649 0.00012 -0.00014 0.00066 0.00052 1.90700 R27 1.90752 -0.00003 -0.00021 0.00050 0.00029 1.90781 R28 2.61734 0.00087 -0.00164 0.00954 0.00818 2.62552 R29 2.48324 0.00368 0.00058 0.00093 0.00141 2.48464 R30 2.04166 -0.00043 -0.00103 0.00799 0.00697 2.04863 R31 2.91872 -0.00186 -0.00187 -0.00137 -0.00328 2.91544 R32 2.06301 0.00004 0.00109 -0.00176 -0.00068 2.06233 R33 2.06028 0.00068 0.00026 0.00096 0.00122 2.06150 R34 2.68619 -0.00097 0.00283 -0.01327 -0.01045 2.67575 R35 2.06671 -0.00017 -0.00059 0.00184 0.00125 2.06796 R36 1.83576 0.00025 -0.00007 0.00042 0.00035 1.83611 R37 1.84098 0.00684 -0.00230 0.01433 0.01203 1.85301 R38 1.83449 0.00005 -0.00032 0.00128 0.00096 1.83546 A1 1.79761 0.01403 -0.00137 0.03119 0.02980 1.82741 A2 1.81342 -0.00428 -0.00308 0.00814 0.00503 1.81845 A3 1.97125 -0.00355 0.00605 -0.02929 -0.02336 1.94789 A4 1.76546 -0.00643 0.00266 -0.01208 -0.00947 1.75599 A5 2.05183 0.00101 -0.00422 0.01294 0.00876 2.06059 A6 2.03121 -0.00005 -0.00044 -0.00572 -0.00621 2.02500 A7 2.11293 0.00812 -0.00881 0.06139 0.05258 2.16551 A8 1.88571 0.01610 0.00265 -0.00441 -0.00243 1.88328 A9 1.90217 -0.00246 -0.00218 0.03272 0.03014 1.93231 A10 1.92254 -0.00790 0.00125 -0.03037 -0.02965 1.89289 A11 1.92784 0.00832 -0.00025 0.02807 0.02756 1.95540 A12 1.92861 -0.01545 -0.00129 -0.02743 -0.02905 1.89956 A13 1.89691 0.00145 -0.00019 0.00205 0.00229 1.89920 A14 1.95846 0.02130 0.00050 0.02080 0.02079 1.97925 A15 1.96890 -0.00190 -0.00099 0.02133 0.01985 1.98875 A16 1.93312 -0.00971 -0.00394 -0.01343 -0.01716 1.91597 A17 1.78553 -0.00917 0.00303 0.00371 0.00654 1.79207 A18 1.84709 -0.00196 0.00071 -0.00255 -0.00175 1.84534 A19 1.96265 0.00255 0.00137 -0.02929 -0.02789 1.93476 A20 1.91838 0.00586 0.00388 -0.01959 -0.01504 1.90334 A21 1.89872 0.00632 -0.00244 0.01710 0.01484 1.91356 A22 1.85322 -0.00338 0.00053 0.01828 0.01913 1.87236 A23 1.86557 0.00112 0.00458 -0.00708 -0.00282 1.86275 A24 1.98598 0.00604 0.00662 -0.05298 -0.04641 1.93956 A25 1.88444 -0.00848 -0.00473 0.01537 0.01051 1.89494 A26 1.97104 -0.00127 -0.00441 0.01208 0.00741 1.97845 A27 2.23872 -0.00559 -0.00823 0.00836 0.00064 2.23936 A28 2.19632 0.00287 0.00753 -0.01694 -0.00887 2.18746 A29 1.84516 0.00252 0.00033 0.01180 0.01041 1.85557 A30 2.24254 -0.00056 -0.00176 0.00390 0.00258 2.24512 A31 1.83393 0.00020 -0.00053 -0.00097 -0.00254 1.83139 A32 2.20668 0.00037 0.00227 -0.00264 -0.00030 2.20638 A33 1.94474 -0.00014 -0.00148 0.00223 0.00066 1.94541 A34 2.24971 -0.00020 0.00018 -0.00172 -0.00160 2.24811 A35 2.02222 -0.00003 -0.00006 -0.00022 -0.00045 2.02177 A36 2.01101 0.00025 -0.00037 0.00281 0.00227 2.01327 A37 2.06352 -0.00001 0.00050 -0.00016 0.00042 2.06395 A38 2.07237 0.00067 0.00029 0.00096 0.00131 2.07368 A39 2.07639 -0.00081 0.00028 -0.00259 -0.00242 2.07397 A40 2.13432 0.00014 -0.00060 0.00166 0.00112 2.13544 A41 2.08168 0.00038 -0.00321 0.00798 0.00476 2.08644 A42 2.05906 -0.00029 -0.00055 -0.00502 -0.00558 2.05348 A43 2.07711 -0.00019 0.00010 -0.00590 -0.00582 2.07129 A44 2.02526 0.00080 -0.00178 0.00503 0.00329 2.02855 A45 1.94103 -0.00135 0.00073 -0.00302 -0.00279 1.93824 A46 2.31676 0.00054 0.00107 -0.00206 -0.00054 2.31622 A47 1.81367 0.00118 -0.00158 0.01210 0.00913 1.82280 A48 1.98865 -0.00242 0.00037 -0.01149 -0.01306 1.97559 A49 2.10812 0.00095 -0.00192 0.01273 0.01101 2.11913 A50 2.18549 0.00156 0.00153 0.00117 0.00290 2.18839 A51 1.80981 -0.00121 -0.00118 -0.00738 -0.00832 1.80149 A52 1.93171 0.00281 -0.00178 0.00786 0.00611 1.93782 A53 1.96669 -0.00230 -0.00173 0.00337 0.00143 1.96812 A54 1.94260 0.00463 0.00052 0.00532 0.00574 1.94834 A55 1.94184 -0.00356 0.00203 -0.00455 -0.00255 1.93930 A56 1.87249 -0.00022 0.00199 -0.00421 -0.00217 1.87032 A57 1.77842 0.00757 -0.00050 -0.00155 -0.00181 1.77661 A58 1.93834 0.00083 -0.00064 0.01459 0.01395 1.95229 A59 1.98040 -0.00471 -0.00000 -0.00342 -0.00365 1.97674 A60 1.97562 -0.00882 -0.00114 0.00038 -0.00087 1.97474 A61 1.95583 0.00317 0.00389 -0.01531 -0.01153 1.94430 A62 1.83961 0.00155 -0.00156 0.00517 0.00366 1.84326 A63 1.87272 0.00010 0.00093 0.00021 0.00114 1.87386 A64 1.96814 -0.00530 -0.00208 -0.02802 -0.03010 1.93804 A65 1.91335 -0.00032 0.00197 -0.01115 -0.00918 1.90416 D1 0.79310 -0.00978 0.03104 -0.10946 -0.07826 0.71484 D2 -1.04241 -0.00604 0.02956 -0.10892 -0.07937 -1.12178 D3 3.02419 -0.00068 0.02852 -0.08916 -0.06079 2.96340 D4 1.80189 0.00193 0.05917 -0.21865 -0.15934 1.64255 D5 -2.60914 -0.00066 0.05631 -0.20498 -0.14867 -2.75781 D6 -0.37754 -0.00529 0.05513 -0.21379 -0.15879 -0.53633 D7 -2.21979 0.00649 0.00577 0.00409 0.00985 -2.20995 D8 2.20367 -0.00526 0.00727 -0.02764 -0.02033 2.18334 D9 -0.04124 -0.00145 0.01089 -0.03107 -0.02020 -0.06144 D10 -2.74686 -0.02570 -0.04922 -0.01828 -0.06746 -2.81432 D11 -0.65153 -0.00766 -0.04923 0.03177 -0.01716 -0.66869 D12 1.42811 -0.01212 -0.05005 0.03613 -0.01426 1.41385 D13 0.90313 0.00988 0.00967 0.04616 0.05550 0.95863 D14 2.90892 0.01099 0.01318 0.07821 0.09161 3.00053 D15 -1.15685 0.00502 0.01106 0.04484 0.05590 -1.10095 D16 -1.17600 -0.00177 0.01085 -0.00722 0.00316 -1.17283 D17 0.82980 -0.00065 0.01436 0.02483 0.03927 0.86907 D18 3.04721 -0.00662 0.01224 -0.00854 0.00357 3.05078 D19 3.00755 0.00105 0.01209 -0.01022 0.00179 3.00933 D20 -1.26984 0.00216 0.01560 0.02183 0.03789 -1.23195 D21 0.94757 -0.00381 0.01347 -0.01154 0.00219 0.94976 D22 1.47279 0.00585 0.02543 0.01353 0.03898 1.51176 D23 -0.64210 0.00301 0.02451 -0.02457 -0.00012 -0.64222 D24 -2.70007 0.00495 0.02136 0.00741 0.02874 -2.67132 D25 -1.42345 -0.01868 -0.00514 -0.03340 -0.03856 -1.46202 D26 2.75094 -0.01308 -0.00322 -0.03989 -0.04318 2.70776 D27 0.68242 -0.01248 -0.00078 -0.05448 -0.05528 0.62714 D28 0.68422 0.00017 -0.00316 0.00452 0.00138 0.68561 D29 -1.42457 0.00577 -0.00125 -0.00196 -0.00323 -1.42780 D30 2.79010 0.00637 0.00120 -0.01655 -0.01533 2.77476 D31 2.65807 -0.00602 -0.00011 -0.00852 -0.00856 2.64951 D32 0.54928 -0.00042 0.00181 -0.01501 -0.01318 0.53610 D33 -1.51924 0.00018 0.00426 -0.02960 -0.02528 -1.54452 D34 -1.82329 -0.01129 -0.04206 0.08336 0.04126 -1.78203 D35 0.32074 -0.00248 -0.03520 0.04038 0.00531 0.32606 D36 2.42918 -0.00516 -0.03769 0.06043 0.02277 2.45195 D37 2.84763 0.00064 0.05865 -0.13185 -0.07309 2.77453 D38 -0.38892 -0.00244 0.05314 -0.08007 -0.02696 -0.41588 D39 0.78565 -0.00318 0.05553 -0.13355 -0.07800 0.70765 D40 -2.45090 -0.00626 0.05002 -0.08178 -0.03186 -2.48276 D41 -1.41699 0.00075 0.06027 -0.12305 -0.06271 -1.47970 D42 1.62965 -0.00233 0.05476 -0.07128 -0.01658 1.61308 D43 0.13231 0.00358 0.03105 -0.03787 -0.00680 0.12552 D44 -1.95247 -0.00255 0.03198 -0.04379 -0.01179 -1.96425 D45 2.23403 -0.00269 0.03185 -0.04622 -0.01430 2.21973 D46 2.22027 0.01268 0.03228 -0.03537 -0.00320 2.21708 D47 0.13550 0.00654 0.03322 -0.04129 -0.00819 0.12731 D48 -1.96119 0.00641 0.03308 -0.04371 -0.01070 -1.97189 D49 -1.90664 0.00501 0.02756 -0.04714 -0.01964 -1.92628 D50 2.29177 -0.00113 0.02849 -0.05307 -0.02463 2.26714 D51 0.19508 -0.00127 0.02836 -0.05549 -0.02715 0.16794 D52 -0.03543 -0.00250 -0.00106 -0.00698 -0.00812 -0.04355 D53 3.11485 -0.00357 0.00113 -0.04287 -0.04197 3.07288 D54 -3.09709 -0.00002 0.00309 -0.04928 -0.04656 3.13954 D55 0.05319 -0.00108 0.00529 -0.08517 -0.08040 -0.02722 D56 -3.13322 0.00488 -0.00400 0.08324 0.07885 -3.05437 D57 0.05230 0.00282 -0.00349 0.02618 0.02255 0.07485 D58 -0.06903 0.00197 -0.00906 0.12566 0.11635 0.04732 D59 3.11649 -0.00009 -0.00854 0.06860 0.06004 -3.10665 D60 -3.12621 -0.00098 0.00364 -0.04650 -0.04297 3.11401 D61 0.00496 0.00030 0.00098 -0.00340 -0.00233 0.00263 D62 3.13182 0.00052 -0.00148 0.03032 0.02886 -3.12251 D63 -0.02527 0.00028 -0.00052 0.02724 0.02663 0.00136 D64 -0.00133 -0.00052 0.00069 -0.00465 -0.00401 -0.00534 D65 3.12477 -0.00076 0.00166 -0.00773 -0.00624 3.11853 D66 -0.01103 0.00025 -0.00329 0.01546 0.01210 0.00107 D67 -3.12732 -0.00079 0.00610 -0.02881 -0.02272 3.13314 D68 0.01273 -0.00053 0.00365 -0.01801 -0.01435 -0.00163 D69 3.12915 0.00050 -0.00568 0.02600 0.02030 -3.13374 D70 3.11918 0.00036 -0.00316 0.00956 0.00648 3.12565 D71 -0.00722 0.00025 -0.00140 0.00719 0.00585 -0.00137 D72 2.94082 -0.00033 -0.00054 -0.02205 -0.02259 2.91823 D73 0.18306 -0.00000 0.00941 -0.01246 -0.00306 0.18000 D74 -0.21651 -0.00024 -0.00235 -0.01963 -0.02197 -0.23848 D75 -2.97426 0.00009 0.00759 -0.01004 -0.00244 -2.97670 D76 0.00230 0.00020 -0.00048 0.00261 0.00211 0.00440 D77 -3.11963 0.00053 -0.00169 0.00651 0.00495 -3.11468 D78 -3.12353 0.00009 0.00134 0.00015 0.00146 -3.12208 D79 0.03773 0.00041 0.00013 0.00405 0.00430 0.04203 D80 -0.01496 0.00090 -0.00467 0.04554 0.04116 0.02620 D81 3.10768 0.00061 -0.00352 0.04185 0.03847 -3.13703 D82 0.05190 -0.00177 0.00840 -0.10573 -0.09697 -0.04507 D83 -3.13589 0.00038 0.00775 -0.04542 -0.03782 3.10948 D84 -0.49574 -0.00539 -0.01659 0.02479 0.00804 -0.48770 D85 1.58688 -0.00405 -0.01819 0.04139 0.02312 1.61000 D86 -2.61867 -0.00596 -0.01823 0.03740 0.01905 -2.59962 D87 1.58157 -0.00049 -0.01911 0.03242 0.01324 1.59481 D88 -2.61899 0.00086 -0.02072 0.04902 0.02833 -2.59066 D89 -0.54136 -0.00105 -0.02076 0.04503 0.02426 -0.51710 D90 -2.61421 -0.00005 -0.01486 0.02761 0.01263 -2.60159 D91 -0.53159 0.00129 -0.01647 0.04421 0.02771 -0.50388 D92 1.54604 -0.00062 -0.01650 0.04022 0.02365 1.56969 D93 0.88246 0.00273 0.00878 -0.03965 -0.03074 0.85172 D94 -1.10564 -0.00185 0.01050 -0.04728 -0.03693 -1.14256 D95 3.03408 -0.00153 0.00742 -0.03201 -0.02457 3.00951 Item Value Threshold Converged? Maximum Force 0.025705 0.000450 NO RMS Force 0.005254 0.000300 NO Maximum Displacement 0.735985 0.001800 NO RMS Displacement 0.150563 0.001200 NO Predicted change in Energy=-5.500602D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.358696 -0.889554 0.147401 2 8 0 0.368084 -0.241987 1.621684 3 6 0 1.500089 -0.270006 2.505993 4 6 0 0.995524 0.002888 3.925029 5 8 0 -0.050605 -0.898963 4.344973 6 6 0 0.536465 -2.062389 4.897268 7 7 0 0.483818 -3.158114 3.913923 8 6 0 1.262363 -4.307024 3.862740 9 7 0 2.271859 -4.669316 4.664485 10 6 0 2.761746 -5.866267 4.324104 11 7 0 2.374162 -6.682238 3.332227 12 6 0 1.356914 -6.289199 2.545285 13 7 0 0.967859 -7.097355 1.526804 14 1 0 0.095099 -6.916450 1.053588 15 1 0 1.350557 -8.031104 1.497131 16 6 0 0.744849 -5.045022 2.796641 17 7 0 -0.319488 -4.380686 2.199832 18 6 0 -0.419217 -3.253450 2.869263 19 1 0 -1.130440 -2.461687 2.663068 20 1 0 3.592969 -6.227098 4.926222 21 6 0 1.998102 -1.710513 5.262412 22 6 0 2.066314 -0.188801 5.017617 23 8 0 1.780588 0.574515 6.175463 24 1 0 0.851893 0.410290 6.409167 25 1 0 3.067144 0.120189 4.700758 26 1 0 2.701559 -2.252040 4.627655 27 1 0 2.245010 -1.953576 6.296830 28 1 0 -0.072118 -2.341655 5.763437 29 1 0 0.562018 1.003833 3.976936 30 1 0 2.023708 -1.227251 2.433739 31 1 0 2.188008 0.532165 2.214574 32 8 0 1.144043 -2.287376 0.309635 33 1 0 0.519156 -3.025625 0.470970 34 8 0 1.457724 -0.022913 -0.674876 35 1 0 1.049717 0.318997 -1.487291 36 8 0 -0.999446 -0.919674 -0.423327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.610261 0.000000 3 C 2.692504 1.436741 0.000000 4 C 3.933507 2.399800 1.530594 0.000000 5 O 4.217490 2.832529 2.486380 1.443633 0.000000 6 C 4.895752 3.751222 3.139969 2.328381 1.415359 7 N 4.398717 3.711004 3.369903 3.202172 2.361181 8 C 5.128300 4.727219 4.265535 4.318615 3.683927 9 N 6.192806 5.699494 4.960710 4.899522 4.439762 10 C 6.927277 6.683204 6.017927 6.142132 5.708227 11 N 6.910891 6.958961 6.524062 6.851494 6.352277 12 C 5.991866 6.196741 6.021024 6.451718 5.854454 13 N 6.388320 6.882209 6.917715 7.494378 6.884723 14 H 6.100340 6.704156 6.946848 7.545408 6.860364 15 H 7.335346 7.851822 7.827823 8.400343 7.806465 16 C 4.943229 4.958994 4.843103 5.178561 4.496653 17 N 4.106143 4.235073 4.505806 4.890939 4.098332 18 C 3.688046 3.353387 3.566040 3.704035 2.803070 19 H 3.319293 2.873520 3.427509 3.490902 2.537115 20 H 7.860473 7.559193 6.761996 6.823623 6.480934 21 C 5.433688 4.250697 3.149749 2.393638 2.386945 22 C 5.208264 3.797259 2.575938 1.541780 2.331979 23 O 6.364181 4.837225 3.775831 2.451027 2.979110 24 H 6.414246 4.855876 4.014689 2.521419 2.605676 25 H 5.393360 4.110571 2.724868 2.215203 3.299335 26 H 5.236226 4.303636 3.142203 2.913579 3.079794 27 H 6.519648 5.320656 4.214233 3.318797 3.192460 28 H 5.816705 4.664386 4.168273 3.164883 2.023329 29 H 4.276867 2.671496 2.160166 1.092022 2.032582 30 H 2.848446 2.090758 1.093488 2.189601 2.839606 31 H 3.104976 2.064693 1.096192 2.151234 3.405601 32 O 1.611521 2.550922 3.003421 4.282340 4.431571 33 H 2.166390 3.015892 3.563283 4.618370 4.455919 34 O 1.623290 2.551372 3.190733 4.623139 5.314264 35 H 2.147166 3.231881 4.061537 5.421814 6.058831 36 O 1.473495 2.551758 3.905210 4.872292 4.861832 6 7 8 9 10 6 C 0.000000 7 N 1.473212 0.000000 8 C 2.575959 1.388793 0.000000 9 N 3.140358 2.458488 1.339079 0.000000 10 C 4.444084 3.562485 2.211842 1.337364 0.000000 11 N 5.212436 4.041191 2.675665 2.416037 1.341585 12 C 4.906209 3.526919 2.381941 2.819957 2.305780 13 N 6.074291 4.631442 3.650928 4.176223 3.543797 14 H 6.207301 4.738956 4.007860 4.777706 4.348582 15 H 6.917314 5.508008 4.412783 4.709835 3.830110 16 C 3.654060 2.208365 1.396076 2.441670 2.659973 17 N 3.658322 2.253462 2.296288 3.587882 4.026597 18 C 2.538653 1.384152 2.219173 3.531202 4.365994 19 H 2.815966 2.157656 3.251152 4.522713 5.431328 20 H 5.166029 4.484443 3.201469 2.059253 1.087969 21 C 1.547104 2.491391 3.040110 3.031002 4.328264 22 C 2.421829 3.541081 4.351993 4.499107 5.761788 23 O 3.183533 4.552877 5.426478 5.479248 6.773025 24 H 2.915386 4.369809 5.376415 5.555413 6.884054 25 H 3.347625 4.247347 4.853836 4.855218 6.006062 26 H 2.190044 2.499752 2.622850 2.455447 3.627451 27 H 2.211275 3.198586 3.525494 3.168677 4.412234 28 H 1.094811 2.096753 3.042395 3.481369 4.746089 29 H 3.201466 4.163159 5.358053 5.964972 7.222022 30 H 2.996385 2.879312 3.479467 4.109211 5.063462 31 H 4.081195 4.405703 5.195289 5.750174 6.761599 32 O 4.633157 3.766295 4.088708 5.090218 5.616171 33 H 4.529927 3.445683 3.701141 4.833142 5.286312 34 O 6.004746 5.642256 6.243535 7.124651 7.799683 35 H 6.833522 6.448539 7.075883 8.013816 8.657993 36 O 5.654517 5.101218 5.912723 7.116677 7.820067 11 12 13 14 15 11 N 0.000000 12 C 1.344824 0.000000 13 N 2.325847 1.357123 0.000000 14 H 3.231281 2.052018 1.009143 0.000000 15 H 2.496954 2.032953 1.009567 1.736479 0.000000 16 C 2.371073 1.409177 2.423694 2.638684 3.312445 17 N 3.719571 2.563607 3.080668 2.813513 4.075339 18 C 4.446784 3.532050 4.301370 4.120530 5.276441 19 H 5.526578 4.566252 5.213768 4.892575 6.207509 20 H 2.057538 3.266904 4.382305 5.263800 4.476775 21 C 5.346502 5.362674 6.635830 6.959699 7.385562 22 C 6.715656 6.620463 7.817960 8.053600 8.625998 23 O 7.816443 7.776134 9.007116 9.229790 9.804508 24 H 7.879646 7.750341 8.956320 9.106926 9.779259 25 H 6.973243 6.975041 8.159285 8.464584 8.924879 26 H 4.627308 4.737403 6.008167 6.428399 6.709915 27 H 5.582633 5.801761 7.130408 7.532849 7.795736 28 H 5.543982 5.289777 6.453472 6.568058 7.252255 29 H 7.923081 7.474610 8.473317 8.455463 9.402197 30 H 5.539583 5.106894 6.032866 6.163711 6.900926 31 H 7.302836 6.879760 7.757021 7.823684 8.633981 32 O 5.473944 4.588903 4.964720 4.804381 5.868833 33 H 4.999866 3.956708 4.230261 3.956993 5.176781 34 O 7.825813 7.045987 7.425301 7.236380 8.298206 35 H 8.602279 7.747534 8.005857 7.727811 8.872512 36 O 7.661107 6.572434 6.770306 6.272211 7.731954 16 17 18 19 20 16 C 0.000000 17 N 1.389366 0.000000 18 C 2.137769 1.314817 0.000000 19 H 3.195024 2.134196 1.084086 0.000000 20 H 3.747559 5.113683 5.401047 6.450642 0.000000 21 C 4.332392 4.677654 3.735137 4.136258 4.801684 22 C 5.501080 5.586041 4.492812 4.574838 6.228969 23 O 6.638402 6.691036 5.515742 5.479920 7.148934 24 H 6.543870 6.484142 5.250680 5.119684 7.332636 25 H 5.974790 6.162936 5.185608 5.332727 6.373019 26 H 3.870668 4.421785 3.719410 4.311354 4.084708 27 H 4.904981 5.408595 4.531666 4.985586 4.685995 28 H 4.096035 4.113164 3.054193 3.278222 5.406520 29 H 6.165644 5.738309 4.507130 4.074370 7.897732 30 H 4.042592 3.935661 3.203599 3.394859 5.802889 31 H 5.790210 5.515783 4.642965 4.491814 7.417182 32 O 3.734858 3.177533 3.150996 3.277545 6.544579 33 H 3.088309 2.351272 2.585393 2.800801 6.288643 34 O 6.146642 5.514764 5.149776 4.877302 8.626904 35 H 6.871515 6.128346 5.822345 5.450758 9.510659 36 O 5.516273 4.395670 4.077294 3.452651 8.824778 21 22 23 24 25 21 C 0.000000 22 C 1.542784 0.000000 23 O 2.470288 1.415944 0.000000 24 H 2.669578 1.941686 0.971628 0.000000 25 H 2.193119 1.094319 2.009077 2.812500 0.000000 26 H 1.091339 2.193755 3.351613 3.699061 2.401347 27 H 1.090900 2.186950 2.573259 2.746135 2.742964 28 H 2.221526 3.124727 3.479415 2.973880 4.128549 29 H 3.329033 2.183644 2.550048 2.520332 2.753253 30 H 2.869772 2.785071 4.160044 4.456313 2.836147 31 H 3.788798 2.896835 3.982013 4.403938 2.669029 32 O 5.058872 5.236381 6.557709 6.675856 5.364387 33 H 5.184083 5.577926 6.862467 6.868655 5.854869 34 O 6.196079 5.727336 6.883916 7.123087 5.613213 35 H 7.111739 6.603420 7.701770 7.899464 6.511643 36 O 6.475983 6.287840 7.314726 7.202725 6.623800 26 27 28 29 30 26 H 0.000000 27 H 1.756036 0.000000 28 H 2.998552 2.409190 0.000000 29 H 3.949909 4.118330 3.845257 0.000000 30 H 2.514547 3.937004 4.089165 3.081515 0.000000 31 H 3.720013 4.779851 5.095237 2.443816 1.780611 32 O 4.590469 6.096725 5.588018 4.961845 2.531697 33 H 4.758083 6.169968 5.369136 5.341363 3.057823 34 O 5.884979 7.276810 7.012050 4.847252 3.381457 35 H 6.836036 8.196698 7.804526 5.528529 4.325970 36 O 6.401958 7.533655 6.415451 5.049789 4.170958 31 32 33 34 35 31 H 0.000000 32 O 3.559279 0.000000 33 H 4.299196 0.980573 0.000000 34 O 3.031559 2.489066 3.348156 0.000000 35 H 3.878782 3.167179 3.911876 0.971283 0.000000 36 O 4.384772 2.646203 2.746079 2.627763 2.620189 36 36 O 0.000000 Stoichiometry C10H14N5O6P Framework group C1[X(C10H14N5O6P)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.240726 -2.202899 0.153439 2 8 0 2.531136 -0.648274 -0.149451 3 6 0 2.151752 0.426738 0.724987 4 6 0 2.162434 1.722288 -0.089970 5 8 0 1.338461 1.661824 -1.273814 6 6 0 0.012115 2.018806 -0.932325 7 7 0 -0.815753 0.804806 -0.826536 8 6 0 -2.017556 0.638580 -0.150677 9 7 0 -2.684274 1.524835 0.599772 10 6 0 -3.828185 1.010560 1.064024 11 7 0 -4.339087 -0.214659 0.869941 12 6 0 -3.645004 -1.080930 0.110748 13 7 0 -4.142157 -2.329586 -0.077617 14 1 0 -3.743088 -2.921738 -0.790687 15 1 0 -5.087888 -2.508319 0.227132 16 6 0 -2.418951 -0.665518 -0.446035 17 7 0 -1.499738 -1.294685 -1.276416 18 6 0 -0.550010 -0.402123 -1.449896 19 1 0 0.356303 -0.553534 -2.025149 20 1 0 -4.424367 1.669873 1.691360 21 6 0 0.072114 2.772271 0.417571 22 6 0 1.586339 2.939054 0.661481 23 8 0 2.099685 4.159715 0.160122 24 1 0 2.013606 4.134910 -0.807367 25 1 0 1.821149 2.937701 1.730310 26 1 0 -0.401735 2.192151 1.211263 27 1 0 -0.429368 3.740466 0.383242 28 1 0 -0.370986 2.631538 -1.754763 29 1 0 3.174819 1.927723 -0.444070 30 1 0 1.173980 0.232886 1.174541 31 1 0 2.898795 0.504680 1.523415 32 8 0 0.749645 -2.229029 0.764170 33 1 0 0.085167 -2.399693 0.063551 34 8 0 3.114499 -2.518944 1.484494 35 1 0 3.682900 -3.288370 1.316285 36 8 0 2.523649 -3.046556 -1.021033 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3191175 0.2301505 0.1517264 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 696 primitive gaussians, 362 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2157.7106457186 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 7.56D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/484768/Gau-2426.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999962 -0.005896 0.004590 -0.004523 Ang= -1.00 deg. B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.994227 -0.002264 -0.004342 -0.107186 Ang= -12.32 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1456.02619250 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.003824877 0.003600392 0.000412525 2 8 0.000551653 -0.001032392 0.001963247 3 6 -0.001707850 0.003520729 -0.000103288 4 6 0.000954683 0.001894745 0.001966561 5 8 0.001781204 -0.001196853 -0.000719284 6 6 0.005092860 -0.002196717 0.000832640 7 7 -0.000887010 0.003588722 -0.005506352 8 6 -0.005445062 0.000710074 0.002526319 9 7 0.000394099 -0.001913595 0.001745626 10 6 0.000847683 0.000901201 -0.001349968 11 7 0.000195891 -0.000412848 0.000170827 12 6 -0.000997130 -0.001756919 -0.000794239 13 7 0.000783455 0.000132715 0.000196145 14 1 0.000156599 0.000494983 0.000249768 15 1 -0.000122866 -0.000134538 0.000183556 16 6 -0.005178286 0.002790723 -0.001054106 17 7 0.006067815 0.001769332 -0.008905516 18 6 -0.002915634 -0.006470845 0.008513767 19 1 0.001597922 -0.001800215 0.001821561 20 1 -0.000285277 -0.000236131 0.000249359 21 6 -0.000304621 0.003884230 0.001607474 22 6 0.002537864 -0.002019430 -0.003170689 23 8 -0.001351661 0.001329590 0.000277473 24 1 -0.000105901 0.000175161 0.000356336 25 1 -0.000764606 0.000812665 -0.000298433 26 1 -0.000581360 0.000737366 0.000586666 27 1 -0.000283550 0.000078451 0.000481113 28 1 0.000222467 -0.001408713 -0.000783570 29 1 -0.000588520 0.000582419 -0.001540675 30 1 -0.001076413 -0.000808639 -0.000964111 31 1 0.001530581 -0.000480827 0.000530609 32 8 -0.002327283 -0.002160168 -0.003219856 33 1 0.001559000 0.000596966 0.002594959 34 8 -0.002271282 -0.002060047 0.002971969 35 1 0.000139700 -0.000258415 0.000133773 36 8 -0.001044039 -0.001253173 -0.001962186 ------------------------------------------------------------------- Cartesian Forces: Max 0.008905516 RMS 0.002333996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008578056 RMS 0.001855078 Search for a local minimum. Step number 8 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 8 DE= -1.41D-03 DEPred=-5.50D-03 R= 2.57D-01 Trust test= 2.57D-01 RLast= 8.17D-01 DXMaxT set to 3.53D-01 ITU= 0 -1 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00384 0.00480 0.01030 0.01316 Eigenvalues --- 0.01445 0.01644 0.02009 0.02061 0.02120 Eigenvalues --- 0.02147 0.02205 0.02286 0.02316 0.02478 Eigenvalues --- 0.02520 0.02738 0.02745 0.02981 0.03089 Eigenvalues --- 0.03210 0.03479 0.04045 0.04274 0.04825 Eigenvalues --- 0.04887 0.05393 0.05606 0.05919 0.06098 Eigenvalues --- 0.06580 0.06791 0.07610 0.08108 0.08808 Eigenvalues --- 0.10341 0.11137 0.12036 0.12934 0.13434 Eigenvalues --- 0.14447 0.14893 0.15623 0.15993 0.16000 Eigenvalues --- 0.16000 0.16014 0.16056 0.16480 0.16985 Eigenvalues --- 0.17068 0.20269 0.20858 0.21209 0.21742 Eigenvalues --- 0.23179 0.23558 0.24508 0.24934 0.24994 Eigenvalues --- 0.25018 0.25094 0.25555 0.27402 0.27835 Eigenvalues --- 0.29740 0.31876 0.34151 0.34179 0.34237 Eigenvalues --- 0.34328 0.34358 0.34559 0.34633 0.35033 Eigenvalues --- 0.36309 0.36805 0.37329 0.39250 0.39442 Eigenvalues --- 0.40071 0.42566 0.42939 0.45240 0.45902 Eigenvalues --- 0.45983 0.46383 0.46989 0.48183 0.49402 Eigenvalues --- 0.49923 0.52514 0.52918 0.53068 0.53108 Eigenvalues --- 0.53421 0.54453 0.56611 0.57221 0.61192 Eigenvalues --- 0.70848 0.86083 RFO step: Lambda=-1.67203191D-03 EMin= 2.31944738D-03 Quartic linear search produced a step of -0.36607. Iteration 1 RMS(Cart)= 0.04819565 RMS(Int)= 0.00070598 Iteration 2 RMS(Cart)= 0.00110565 RMS(Int)= 0.00014282 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00014282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.04295 -0.00024 0.00152 0.00060 0.00212 3.04507 R2 3.04533 0.00092 0.00106 -0.00219 -0.00113 3.04420 R3 3.06757 -0.00425 -0.00536 -0.00130 -0.00666 3.06092 R4 2.78450 0.00175 0.00080 0.00058 0.00138 2.78588 R5 2.71505 -0.00218 0.00011 -0.00302 -0.00291 2.71214 R6 2.89240 -0.00240 -0.00300 0.00158 -0.00142 2.89099 R7 2.06639 0.00026 0.00046 0.00041 0.00086 2.06725 R8 2.07150 0.00047 0.00032 0.00028 0.00060 2.07210 R9 2.72807 -0.00115 0.00247 -0.00179 0.00074 2.72881 R10 2.91354 -0.00151 -0.00480 -0.00007 -0.00496 2.90858 R11 2.06362 0.00069 0.00065 0.00024 0.00089 2.06451 R12 2.67464 -0.00061 0.00463 -0.00457 0.00014 2.67478 R13 2.78397 0.00325 -0.00021 0.00295 0.00275 2.78671 R14 2.92360 0.00202 0.00122 0.00068 0.00193 2.92553 R15 2.06889 -0.00038 -0.00011 -0.00021 -0.00032 2.06857 R16 2.62444 -0.00136 -0.00420 0.00051 -0.00371 2.62073 R17 2.61567 -0.00240 -0.00144 -0.00366 -0.00504 2.61063 R18 2.53049 0.00169 0.00157 0.00019 0.00175 2.53224 R19 2.63820 0.00318 0.00296 0.00070 0.00357 2.64177 R20 2.52725 0.00017 -0.00003 0.00002 -0.00001 2.52724 R21 2.53523 0.00006 0.00065 -0.00024 0.00042 2.53565 R22 2.05596 -0.00000 0.00006 0.00000 0.00006 2.05602 R23 2.54135 0.00012 -0.00005 0.00053 0.00049 2.54184 R24 2.56459 -0.00100 0.00006 -0.00138 -0.00132 2.56327 R25 2.66296 0.00119 0.00159 0.00019 0.00178 2.66474 R26 1.90700 -0.00016 -0.00029 0.00005 -0.00025 1.90676 R27 1.90781 0.00007 -0.00026 0.00020 -0.00005 1.90775 R28 2.62552 -0.00378 -0.00417 0.00008 -0.00412 2.62140 R29 2.48464 0.00007 -0.00010 0.00128 0.00124 2.48588 R30 2.04863 -0.00271 -0.00329 -0.00188 -0.00517 2.04346 R31 2.91544 0.00182 -0.00014 0.00343 0.00325 2.91869 R32 2.06233 -0.00108 0.00103 -0.00178 -0.00075 2.06158 R33 2.06150 0.00037 -0.00026 0.00103 0.00077 2.06227 R34 2.67575 0.00162 0.00585 -0.00286 0.00299 2.67873 R35 2.06796 -0.00038 -0.00088 -0.00011 -0.00099 2.06697 R36 1.83611 0.00016 -0.00018 0.00048 0.00030 1.83641 R37 1.85301 -0.00102 -0.00605 0.00521 -0.00084 1.85217 R38 1.83546 -0.00026 -0.00058 0.00024 -0.00035 1.83511 A1 1.82741 -0.00048 -0.01189 0.01663 0.00472 1.83214 A2 1.81845 -0.00080 -0.00405 -0.00053 -0.00457 1.81388 A3 1.94789 0.00173 0.01289 -0.00729 0.00565 1.95353 A4 1.75599 0.00026 0.00537 -0.00725 -0.00185 1.75414 A5 2.06059 -0.00151 -0.00623 0.00148 -0.00481 2.05578 A6 2.02500 0.00062 0.00196 -0.00147 0.00050 2.02550 A7 2.16551 -0.00413 -0.02557 0.01521 -0.01036 2.15515 A8 1.88328 -0.00072 0.00279 0.00392 0.00696 1.89024 A9 1.93231 -0.00160 -0.01259 0.00340 -0.00908 1.92323 A10 1.89289 0.00193 0.01175 -0.00684 0.00514 1.89802 A11 1.95540 -0.00083 -0.01027 0.01034 0.00016 1.95556 A12 1.89956 0.00168 0.00971 -0.01074 -0.00088 1.89868 A13 1.89920 -0.00030 -0.00097 -0.00086 -0.00200 1.89720 A14 1.97925 -0.00254 -0.00725 0.00899 0.00184 1.98109 A15 1.98875 0.00058 -0.00797 0.00565 -0.00214 1.98660 A16 1.91597 0.00064 0.00345 -0.00811 -0.00472 1.91125 A17 1.79207 0.00041 -0.00022 -0.00108 -0.00115 1.79092 A18 1.84534 0.00062 0.00115 0.00009 0.00125 1.84659 A19 1.93476 0.00025 0.01119 -0.00542 0.00567 1.94043 A20 1.90334 0.00174 0.00828 -0.00366 0.00485 1.90819 A21 1.91356 -0.00546 -0.00718 -0.01307 -0.02041 1.89315 A22 1.87236 -0.00249 -0.00662 0.00049 -0.00583 1.86653 A23 1.86275 0.00174 0.00431 -0.00137 0.00302 1.86578 A24 1.93956 0.00858 0.02174 0.00436 0.02593 1.96550 A25 1.89494 -0.00218 -0.00724 0.00346 -0.00389 1.89105 A26 1.97845 -0.00072 -0.00588 0.00505 -0.00093 1.97752 A27 2.23936 0.00646 -0.00614 0.01113 0.00508 2.24444 A28 2.18746 -0.00362 0.00865 -0.01064 -0.00184 2.18562 A29 1.85557 -0.00286 -0.00358 -0.00054 -0.00414 1.85143 A30 2.24512 0.00120 -0.00221 0.00176 -0.00028 2.24484 A31 1.83139 -0.00008 0.00055 -0.00058 -0.00018 1.83121 A32 2.20638 -0.00110 0.00174 -0.00105 0.00074 2.20712 A33 1.94541 0.00024 -0.00130 0.00046 -0.00093 1.94448 A34 2.24811 0.00063 0.00071 0.00003 0.00085 2.24896 A35 2.02177 -0.00026 0.00012 -0.00058 -0.00031 2.02146 A36 2.01327 -0.00036 -0.00109 0.00037 -0.00058 2.01269 A37 2.06395 0.00019 0.00020 0.00043 0.00061 2.06456 A38 2.07368 -0.00018 -0.00027 0.00055 0.00029 2.07397 A39 2.07397 0.00022 0.00109 -0.00094 0.00011 2.07408 A40 2.13544 -0.00004 -0.00084 0.00036 -0.00046 2.13497 A41 2.08644 -0.00065 -0.00404 0.00086 -0.00319 2.08326 A42 2.05348 0.00021 0.00165 -0.00114 0.00050 2.05398 A43 2.07129 0.00035 0.00220 -0.00101 0.00118 2.07247 A44 2.02855 -0.00018 -0.00248 0.00104 -0.00140 2.02714 A45 1.93824 0.00163 0.00154 0.00211 0.00344 1.94169 A46 2.31622 -0.00144 0.00096 -0.00299 -0.00190 2.31432 A47 1.82280 -0.00365 -0.00447 -0.00336 -0.00797 1.81482 A48 1.97559 0.00521 0.00505 0.00473 0.00890 1.98449 A49 2.11913 -0.00363 -0.00541 -0.00545 -0.01166 2.10747 A50 2.18839 -0.00152 0.00003 0.00142 0.00061 2.18900 A51 1.80149 0.00106 0.00219 0.00139 0.00374 1.80524 A52 1.93782 -0.00019 -0.00351 0.00114 -0.00251 1.93531 A53 1.96812 -0.00045 -0.00176 -0.00068 -0.00239 1.96573 A54 1.94834 -0.00197 -0.00173 -0.00076 -0.00245 1.94589 A55 1.93930 0.00118 0.00239 -0.00035 0.00190 1.94120 A56 1.87032 0.00031 0.00222 -0.00069 0.00157 1.87189 A57 1.77661 -0.00105 0.00030 0.00309 0.00351 1.78013 A58 1.95229 -0.00087 -0.00556 -0.00127 -0.00696 1.94533 A59 1.97674 0.00030 0.00134 -0.00331 -0.00189 1.97485 A60 1.97474 0.00172 -0.00050 0.00055 0.00006 1.97480 A61 1.94430 0.00009 0.00701 -0.00103 0.00596 1.95026 A62 1.84326 -0.00014 -0.00246 0.00177 -0.00068 1.84259 A63 1.87386 0.00069 0.00025 0.00183 0.00208 1.87594 A64 1.93804 0.00172 0.00953 -0.00630 0.00322 1.94126 A65 1.90416 -0.00005 0.00477 -0.00381 0.00096 1.90513 D1 0.71484 0.00101 0.05090 -0.04771 0.00307 0.71791 D2 -1.12178 0.00115 0.05025 -0.04519 0.00507 -1.11670 D3 2.96340 -0.00011 0.04271 -0.03866 0.00415 2.96755 D4 1.64255 -0.00101 0.10075 -0.11958 -0.01891 1.62363 D5 -2.75781 -0.00191 0.09480 -0.11790 -0.02311 -2.78092 D6 -0.53633 -0.00186 0.09766 -0.12476 -0.02701 -0.56334 D7 -2.20995 -0.00099 0.00053 -0.00245 -0.00191 -2.21185 D8 2.18334 -0.00034 0.01266 -0.01770 -0.00507 2.17826 D9 -0.06144 0.00100 0.01521 -0.01304 0.00218 -0.05926 D10 -2.81432 0.00379 -0.01060 -0.00824 -0.01886 -2.83318 D11 -0.66869 0.00128 -0.02901 0.00932 -0.01982 -0.68851 D12 1.41385 0.00115 -0.03066 0.00604 -0.02449 1.38937 D13 0.95863 -0.00203 -0.01338 0.03830 0.02499 0.98362 D14 3.00053 -0.00291 -0.02408 0.04737 0.02329 3.02382 D15 -1.10095 -0.00164 -0.01253 0.03798 0.02546 -1.07549 D16 -1.17283 0.00099 0.00662 0.02480 0.03152 -1.14131 D17 0.86907 0.00011 -0.00408 0.03388 0.02982 0.89889 D18 3.05078 0.00139 0.00747 0.02448 0.03199 3.08277 D19 3.00933 0.00077 0.00801 0.02653 0.03450 3.04384 D20 -1.23195 -0.00010 -0.00269 0.03561 0.03280 -1.19914 D21 0.94976 0.00117 0.00886 0.02621 0.03497 0.98473 D22 1.51176 -0.00230 0.00397 -0.01022 -0.00636 1.50540 D23 -0.64222 -0.00187 0.01761 -0.02141 -0.00399 -0.64620 D24 -2.67132 -0.00257 0.00479 -0.01497 -0.01028 -2.68161 D25 -1.46202 0.00230 0.01043 -0.02098 -0.01056 -1.47258 D26 2.70776 0.00132 0.01350 -0.02285 -0.00933 2.69842 D27 0.62714 0.00191 0.01968 -0.02191 -0.00221 0.62493 D28 0.68561 -0.00021 -0.00278 -0.00752 -0.01027 0.67534 D29 -1.42780 -0.00120 0.00029 -0.00939 -0.00904 -1.43685 D30 2.77476 -0.00060 0.00647 -0.00846 -0.00192 2.77284 D31 2.64951 0.00081 0.00306 -0.01014 -0.00714 2.64237 D32 0.53610 -0.00018 0.00612 -0.01201 -0.00591 0.53019 D33 -1.54452 0.00042 0.01231 -0.01107 0.00121 -1.54331 D34 -1.78203 -0.00423 -0.04526 0.04325 -0.00202 -1.78405 D35 0.32606 0.00149 -0.02718 0.04129 0.01407 0.34013 D36 2.45195 0.00024 -0.03536 0.04676 0.01144 2.46340 D37 2.77453 0.00186 0.06881 -0.02793 0.04088 2.81541 D38 -0.41588 0.00118 0.04797 -0.02962 0.01836 -0.39751 D39 0.70765 0.00312 0.06837 -0.02295 0.04542 0.75307 D40 -2.48276 0.00244 0.04753 -0.02464 0.02291 -2.45985 D41 -1.47970 -0.00029 0.06617 -0.03482 0.03132 -1.44837 D42 1.61308 -0.00097 0.04533 -0.03651 0.00881 1.62189 D43 0.12552 -0.00123 0.02475 -0.04383 -0.01891 0.10660 D44 -1.96425 0.00057 0.02724 -0.04429 -0.01695 -1.98121 D45 2.21973 0.00061 0.02807 -0.04374 -0.01555 2.20419 D46 2.21708 -0.00446 0.02432 -0.05693 -0.03255 2.18452 D47 0.12731 -0.00266 0.02681 -0.05739 -0.03059 0.09672 D48 -1.97189 -0.00262 0.02764 -0.05684 -0.02918 -2.00108 D49 -1.92628 -0.00133 0.02695 -0.04536 -0.01833 -1.94460 D50 2.26714 0.00046 0.02945 -0.04582 -0.01636 2.25077 D51 0.16794 0.00050 0.03027 -0.04527 -0.01496 0.15298 D52 -0.04355 0.00140 0.00221 0.01720 0.01910 -0.02445 D53 3.07288 0.00250 0.01618 0.02251 0.03831 3.11120 D54 3.13954 0.00205 0.01926 0.01894 0.03824 -3.10541 D55 -0.02722 0.00315 0.03323 0.02425 0.05745 0.03023 D56 -3.05437 -0.00472 -0.03174 -0.04471 -0.07676 -3.13113 D57 0.07485 -0.00046 -0.01075 0.01462 0.00349 0.07834 D58 0.04732 -0.00504 -0.04908 -0.04573 -0.09486 -0.04754 D59 -3.10665 -0.00078 -0.02810 0.01360 -0.01460 -3.12125 D60 3.11401 0.00123 0.01834 0.00077 0.01906 3.13306 D61 0.00263 -0.00010 0.00156 -0.00564 -0.00401 -0.00138 D62 -3.12251 -0.00096 -0.01163 -0.00591 -0.01743 -3.13994 D63 0.00136 -0.00041 -0.01012 0.00221 -0.00781 -0.00645 D64 -0.00534 0.00014 0.00197 -0.00070 0.00121 -0.00413 D65 3.11853 0.00069 0.00347 0.00742 0.01083 3.12936 D66 0.00107 -0.00015 -0.00679 0.01068 0.00387 0.00493 D67 3.13314 0.00051 0.01269 -0.01316 -0.00050 3.13264 D68 -0.00163 0.00034 0.00787 -0.00855 -0.00070 -0.00233 D69 -3.13374 -0.00032 -0.01150 0.01519 0.00365 -3.13009 D70 3.12565 -0.00051 -0.00464 -0.00186 -0.00647 3.11918 D71 -0.00137 -0.00027 -0.00314 0.00052 -0.00262 -0.00399 D72 2.91823 0.00023 0.00788 -0.00356 0.00431 2.92254 D73 0.18000 0.00039 0.00787 0.00015 0.00801 0.18801 D74 -0.23848 -0.00001 0.00636 -0.00604 0.00033 -0.23815 D75 -2.97670 0.00014 0.00634 -0.00232 0.00402 -2.97268 D76 0.00440 0.00006 -0.00112 0.00345 0.00234 0.00675 D77 -3.11468 -0.00069 -0.00303 -0.00694 -0.00991 -3.12459 D78 -3.12208 0.00031 0.00043 0.00591 0.00633 -3.11575 D79 0.04203 -0.00043 -0.00148 -0.00448 -0.00592 0.03611 D80 0.02620 -0.00264 -0.01841 -0.02894 -0.04726 -0.02107 D81 -3.13703 -0.00194 -0.01661 -0.01896 -0.03550 3.11065 D82 -0.04507 0.00465 0.04152 0.04572 0.08724 0.04217 D83 3.10948 0.00020 0.01940 -0.01632 0.00270 3.11217 D84 -0.48770 0.00073 -0.01483 0.03035 0.01569 -0.47201 D85 1.61000 -0.00012 -0.02151 0.03101 0.00958 1.61959 D86 -2.59962 0.00094 -0.02004 0.03294 0.01297 -2.58665 D87 1.59481 0.00016 -0.01855 0.03214 0.01371 1.60852 D88 -2.59066 -0.00068 -0.02522 0.03279 0.00760 -2.58306 D89 -0.51710 0.00038 -0.02376 0.03472 0.01099 -0.50611 D90 -2.60159 0.00004 -0.01528 0.03052 0.01533 -2.58625 D91 -0.50388 -0.00080 -0.02195 0.03117 0.00923 -0.49465 D92 1.56969 0.00025 -0.02049 0.03310 0.01261 1.58230 D93 0.85172 -0.00016 0.01755 -0.01276 0.00481 0.85653 D94 -1.14256 0.00064 0.02105 -0.01617 0.00487 -1.13770 D95 3.00951 -0.00041 0.01431 -0.01643 -0.00212 3.00739 Item Value Threshold Converged? Maximum Force 0.008578 0.000450 NO RMS Force 0.001855 0.000300 NO Maximum Displacement 0.168360 0.001800 NO RMS Displacement 0.048056 0.001200 NO Predicted change in Energy=-1.717799D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.352115 -0.921747 0.143133 2 8 0 0.340390 -0.274918 1.618946 3 6 0 1.472197 -0.295023 2.501224 4 6 0 0.979938 -0.007040 3.920790 5 8 0 -0.042298 -0.921450 4.372555 6 6 0 0.569364 -2.068512 4.932524 7 7 0 0.499922 -3.163182 3.946871 8 6 0 1.248980 -4.329149 3.894630 9 7 0 2.232505 -4.728723 4.712329 10 6 0 2.714398 -5.922312 4.349493 11 7 0 2.345054 -6.702296 3.322039 12 6 0 1.357010 -6.271312 2.517508 13 7 0 0.992803 -7.038834 1.460082 14 1 0 0.138772 -6.827358 0.966102 15 1 0 1.361245 -7.977551 1.412880 16 6 0 0.751877 -5.027147 2.790097 17 7 0 -0.277635 -4.329115 2.175975 18 6 0 -0.412780 -3.248121 2.913303 19 1 0 -1.111059 -2.444237 2.724884 20 1 0 3.524768 -6.312263 4.961855 21 6 0 2.024904 -1.676763 5.285546 22 6 0 2.067707 -0.159685 4.998960 23 8 0 1.781538 0.631247 6.139974 24 1 0 0.859151 0.457526 6.391761 25 1 0 3.057043 0.160880 4.660083 26 1 0 2.736151 -2.221359 4.662892 27 1 0 2.276407 -1.889501 6.325950 28 1 0 -0.026514 -2.352693 5.805684 29 1 0 0.526743 0.986421 3.955231 30 1 0 1.987388 -1.257618 2.432651 31 1 0 2.167351 0.497989 2.200849 32 8 0 1.150396 -2.311664 0.304199 33 1 0 0.535997 -3.056067 0.474577 34 8 0 1.450024 -0.041914 -0.659448 35 1 0 1.050420 0.297896 -1.476689 36 8 0 -0.997547 -0.968863 -0.448080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.611382 0.000000 3 C 2.684764 1.435202 0.000000 4 C 3.937200 2.404010 1.529844 0.000000 5 O 4.247773 2.854262 2.487566 1.444023 0.000000 6 C 4.929557 3.774812 3.141908 2.332776 1.415432 7 N 4.417500 3.713052 3.355823 3.192543 2.345330 8 C 5.146697 4.737200 4.273824 4.330553 3.675353 9 N 6.237507 5.743300 5.012459 4.948712 4.448090 10 C 6.948346 6.707076 6.051904 6.179206 5.710388 11 N 6.891444 6.944810 6.518340 6.859191 6.342020 12 C 5.938461 6.147981 5.977421 6.430590 5.832691 13 N 6.289960 6.797164 6.840524 7.449925 6.853927 14 H 5.966493 6.587968 6.841492 7.480273 6.820297 15 H 7.239819 7.772719 7.760028 8.364452 7.779342 16 C 4.901076 4.911680 4.795342 5.150918 4.471201 17 N 4.017361 4.138689 4.409262 4.827649 4.061099 18 C 3.697422 3.329048 3.527567 3.668692 2.771294 19 H 3.335311 2.834739 3.367841 3.426717 2.485145 20 H 7.895789 7.600318 6.817252 6.878649 6.490924 21 C 5.460099 4.271616 3.157077 2.396348 2.382724 22 C 5.206060 3.797552 2.571310 1.539153 2.329118 23 O 6.357448 4.830914 3.767515 2.444330 2.976746 24 H 6.419100 4.856475 4.009793 2.517163 2.606028 25 H 5.375087 4.101053 2.716664 2.211135 3.295455 26 H 5.272651 4.335194 3.159297 2.922021 3.081207 27 H 6.547265 5.339562 4.221095 3.318024 3.182651 28 H 5.852816 4.688341 4.171283 3.172989 2.025480 29 H 4.266579 2.661565 2.156414 1.092491 2.034192 30 H 2.833518 2.083367 1.093944 2.189397 2.827695 31 H 3.089487 2.067312 1.096509 2.150163 3.407882 32 O 1.610921 2.555974 2.999552 4.291862 4.461696 33 H 2.167716 3.013740 3.550651 4.622773 4.481656 34 O 1.619767 2.544928 3.170868 4.604430 5.321810 35 H 2.144523 3.227261 4.043913 5.406545 6.074083 36 O 1.474226 2.558170 3.905392 4.891072 4.914598 6 7 8 9 10 6 C 0.000000 7 N 1.474665 0.000000 8 C 2.578678 1.386829 0.000000 9 N 3.145035 2.457374 1.340005 0.000000 10 C 4.448918 3.560732 2.211904 1.337358 0.000000 11 N 5.217153 4.039833 2.676017 2.416726 1.341809 12 C 4.910826 3.526776 2.383303 2.821935 2.306615 13 N 6.077931 4.631169 3.651718 4.177390 3.543897 14 H 6.210034 4.737256 4.006232 4.777260 4.347447 15 H 6.923273 5.508279 4.413902 4.711724 3.831282 16 C 3.657434 2.208161 1.397966 2.444646 2.661678 17 N 3.664190 2.258332 2.298767 3.590764 4.026751 18 C 2.536402 1.381486 2.212029 3.525084 4.358118 19 H 2.799761 2.146018 3.238979 4.510902 5.419454 20 H 5.171527 4.482922 3.201706 2.059079 1.088001 21 C 1.548124 2.515365 3.093842 3.112256 4.401851 22 C 2.427564 3.547653 4.390249 4.580985 5.835058 23 O 3.196248 4.566173 5.470897 5.565143 6.857492 24 H 2.931590 4.383613 5.412936 5.621723 6.950909 25 H 3.351561 4.254049 4.900548 4.958912 6.100746 26 H 2.188841 2.529908 2.691595 2.557925 3.714263 27 H 2.210809 3.230817 3.594274 3.266019 4.512404 28 H 1.094641 2.095045 3.030741 3.456025 4.730251 29 H 3.207730 4.149698 5.364753 6.012129 7.257539 30 H 2.986252 2.852471 3.480938 4.159998 5.095311 31 H 4.074621 4.385554 5.197457 5.799164 6.792364 32 O 4.670986 3.797007 4.119607 5.142446 5.643340 33 H 4.566143 3.474133 3.718312 4.861529 5.289212 34 O 6.012721 5.644748 6.257830 7.171782 7.827338 35 H 6.849037 6.457329 7.092252 8.060283 8.683559 36 O 5.710984 5.135470 5.932752 7.155391 7.831469 11 12 13 14 15 11 N 0.000000 12 C 1.345083 0.000000 13 N 2.325667 1.356424 0.000000 14 H 3.230134 2.049427 1.009013 0.000000 15 H 2.497808 2.032602 1.009538 1.736950 0.000000 16 C 2.372193 1.410119 2.423606 2.635074 3.312542 17 N 3.718058 2.561414 3.077189 2.806850 4.071772 18 C 4.438924 3.525407 4.296164 4.111781 5.269340 19 H 5.516555 4.558604 5.209250 4.885401 6.200904 20 H 2.057388 3.267366 4.381913 5.262730 4.477638 21 C 5.404983 5.405368 6.667175 6.981671 7.425491 22 C 6.759789 6.634356 7.810363 8.027615 8.630069 23 O 7.876494 7.806908 9.019625 9.224881 9.830232 24 H 7.930583 7.780422 8.974115 9.111875 9.807746 25 H 7.028547 6.989552 8.144752 8.425988 8.924916 26 H 4.693575 4.786108 6.041964 6.451966 6.751792 27 H 5.673728 5.877907 7.199996 7.594728 7.876556 28 H 5.541829 5.299228 6.471722 6.593292 7.270600 29 H 7.926131 7.445205 8.417107 8.374996 9.354824 30 H 5.528422 5.053880 5.946221 6.048979 6.825649 31 H 7.289222 6.824981 7.663681 7.700678 8.550174 32 O 5.460057 4.540951 4.868987 4.674719 5.777188 33 H 4.967465 3.896848 4.128235 3.823875 5.077642 34 O 7.811146 6.993361 7.325186 7.099581 8.202241 35 H 8.585252 7.694289 7.902882 7.587329 8.770931 36 O 7.632761 6.515721 6.666868 6.132952 7.625535 16 17 18 19 20 16 C 0.000000 17 N 1.387188 0.000000 18 C 2.129916 1.315471 0.000000 19 H 3.185311 2.132759 1.081353 0.000000 20 H 3.749264 5.113929 5.393498 6.438676 0.000000 21 C 4.367258 4.691065 3.746866 4.120712 4.882851 22 C 5.504787 5.554640 4.476743 4.527158 6.322865 23 O 6.655772 6.675228 5.502357 5.430337 7.255284 24 H 6.562403 6.478971 5.239208 5.074243 7.414862 25 H 5.977146 6.119716 5.168385 5.282491 6.497031 26 H 3.913714 4.439628 3.745807 4.313534 4.176936 27 H 4.967019 5.449508 4.552333 4.974971 4.793745 28 H 4.105163 4.140542 3.052353 3.267407 5.385336 29 H 6.129537 5.662834 4.460904 3.995693 7.954384 30 H 3.982914 3.824958 3.154986 3.330741 5.857460 31 H 5.733927 5.411054 4.604129 4.436133 7.472969 32 O 3.703020 3.100472 3.182436 3.315339 6.583023 33 H 3.048507 2.275390 2.623823 2.854997 6.298510 34 O 6.102403 5.422593 5.149209 4.876885 8.672998 35 H 6.830129 6.042756 5.829855 5.463012 9.553608 36 O 5.478682 4.323798 4.103154 3.501045 8.847071 21 22 23 24 25 21 C 0.000000 22 C 1.544503 0.000000 23 O 2.473092 1.417525 0.000000 24 H 2.671681 1.944595 0.971789 0.000000 25 H 2.198510 1.093794 2.009536 2.813794 0.000000 26 H 1.090942 2.193230 3.351181 3.699802 2.403755 27 H 1.091307 2.190141 2.575587 2.742531 2.754735 28 H 2.221653 3.137811 3.504954 3.004200 4.139901 29 H 3.332682 2.185749 2.544359 2.515334 2.753317 30 H 2.883764 2.792463 4.165864 4.459730 2.849167 31 H 3.776929 2.876089 3.960216 4.390532 2.636860 32 O 5.097223 5.245308 6.566227 6.694150 5.359338 33 H 5.221565 5.586162 6.873454 6.889327 5.850033 34 O 6.192428 5.693241 6.840701 7.093527 5.560670 35 H 7.111730 6.571018 7.658930 7.872393 6.457963 36 O 6.520031 6.302445 7.327082 7.229478 6.618864 26 27 28 29 30 26 H 0.000000 27 H 1.757058 0.000000 28 H 2.992581 2.405966 0.000000 29 H 3.958802 4.117348 3.857454 0.000000 30 H 2.542325 3.954817 4.078277 3.080169 0.000000 31 H 3.712148 4.767437 5.092570 2.451125 1.779965 32 O 4.639071 6.140652 5.626113 4.959470 2.518309 33 H 4.804102 6.215180 5.406649 5.334486 3.029027 34 O 5.893336 7.272707 7.022664 4.817176 3.365676 35 H 6.847100 8.195664 7.824217 5.500369 4.310507 36 O 6.452231 7.579831 6.478230 5.053291 4.158345 31 32 33 34 35 31 H 0.000000 32 O 3.539157 0.000000 33 H 4.274651 0.980128 0.000000 34 O 2.997891 2.483980 3.347623 0.000000 35 H 3.848617 3.160911 3.914222 0.971100 0.000000 36 O 4.380075 2.642480 2.749450 2.625741 2.618565 36 36 O 0.000000 Stoichiometry C10H14N5O6P Framework group C1[X(C10H14N5O6P)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.201421 -2.231287 0.143060 2 8 0 2.504806 -0.681117 -0.175499 3 6 0 2.140205 0.393752 0.702867 4 6 0 2.173600 1.698609 -0.095039 5 8 0 1.328099 1.679830 -1.265500 6 6 0 0.014778 2.061625 -0.900988 7 7 0 -0.817904 0.847560 -0.815422 8 6 0 -2.033816 0.676067 -0.170874 9 7 0 -2.731103 1.564935 0.549763 10 6 0 -3.869815 1.035102 1.009263 11 7 0 -4.348968 -0.206750 0.839954 12 6 0 -3.623604 -1.076481 0.114237 13 7 0 -4.084837 -2.342494 -0.041839 14 1 0 -3.657631 -2.943270 -0.730802 15 1 0 -5.031152 -2.536426 0.251497 16 6 0 -2.399705 -0.646361 -0.438488 17 7 0 -1.452403 -1.279904 -1.229394 18 6 0 -0.551082 -0.348320 -1.453528 19 1 0 0.360808 -0.481702 -2.019206 20 1 0 -4.489580 1.694638 1.613126 21 6 0 0.120707 2.807380 0.451535 22 6 0 1.643903 2.916630 0.682675 23 8 0 2.196730 4.125975 0.191508 24 1 0 2.097467 4.120946 -0.775185 25 1 0 1.895176 2.889802 1.746878 26 1 0 -0.364656 2.240490 1.247282 27 1 0 -0.346564 3.793236 0.425147 28 1 0 -0.371180 2.687772 -1.711676 29 1 0 3.186990 1.875437 -0.462881 30 1 0 1.155801 0.205690 1.141382 31 1 0 2.879113 0.454822 1.510715 32 8 0 0.715739 -2.245238 0.765653 33 1 0 0.041450 -2.399720 0.071304 34 8 0 3.080203 -2.536028 1.469152 35 1 0 3.641267 -3.312135 1.308215 36 8 0 2.466530 -3.094887 -1.021951 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3176135 0.2319028 0.1515611 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 696 primitive gaussians, 362 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2158.2217308324 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 7.57D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-13362/484768/Gau-2426.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999989 -0.001627 0.000655 0.004255 Ang= -0.53 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1456.02812494 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.001880610 0.001264344 -0.000259858 2 8 -0.000580252 -0.000921015 0.001964632 3 6 -0.000288195 0.001929241 -0.000156505 4 6 0.000092591 0.000661057 0.000389612 5 8 0.000222146 0.000904396 0.000156677 6 6 0.001222058 -0.000553071 0.000154736 7 7 -0.002195849 -0.001695686 0.000137403 8 6 -0.001534373 0.000259668 0.000308598 9 7 -0.000207581 -0.000534838 0.000855754 10 6 0.001238406 0.000932018 -0.001311601 11 7 -0.000325671 -0.000393499 0.000358170 12 6 0.000039874 -0.000435025 -0.000186079 13 7 0.000438714 -0.000012983 -0.000118282 14 1 -0.000040458 0.000123155 0.000123052 15 1 -0.000114569 -0.000146030 0.000062035 16 6 -0.000674299 0.001244190 -0.001342930 17 7 0.000383938 -0.000905019 -0.000472073 18 6 0.002273902 0.001576578 -0.000697901 19 1 0.000196826 -0.000896009 0.000631538 20 1 -0.000452350 -0.000338666 0.000363772 21 6 -0.000238133 0.000966329 -0.000366882 22 6 0.000992531 -0.000802766 -0.001282078 23 8 -0.000395070 0.000603078 0.000464312 24 1 0.000044849 -0.000007745 0.000012162 25 1 -0.000310684 0.000296468 -0.000012474 26 1 0.000062397 -0.000175895 0.000084753 27 1 -0.000438857 0.000291334 0.000242525 28 1 0.000496559 -0.000820723 -0.000348240 29 1 -0.000284767 0.000255159 -0.000841977 30 1 -0.000503617 -0.000334154 -0.000268484 31 1 0.001050993 -0.000269992 0.000316250 32 8 -0.001375880 -0.000804516 -0.003026053 33 1 0.000479406 -0.000018107 0.003358812 34 8 -0.000909228 -0.000648245 0.001707471 35 1 0.000190034 -0.000211771 -0.000009994 36 8 -0.000436004 -0.000381262 -0.000990852 ------------------------------------------------------------------- Cartesian Forces: Max 0.003358812 RMS 0.000895508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004448853 RMS 0.000976863 Search for a local minimum. Step number 9 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 9 DE= -1.93D-03 DEPred=-1.72D-03 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 2.45D-01 DXNew= 5.9351D-01 7.3641D-01 Trust test= 1.12D+00 RLast= 2.45D-01 DXMaxT set to 5.94D-01 ITU= 1 0 -1 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00370 0.00473 0.00989 0.01240 Eigenvalues --- 0.01445 0.01544 0.01998 0.02059 0.02117 Eigenvalues --- 0.02146 0.02200 0.02306 0.02318 0.02480 Eigenvalues --- 0.02575 0.02726 0.02757 0.03015 0.03098 Eigenvalues --- 0.03342 0.03838 0.04063 0.04263 0.04810 Eigenvalues --- 0.04924 0.05385 0.05551 0.05882 0.06156 Eigenvalues --- 0.06567 0.06816 0.07609 0.08128 0.08730 Eigenvalues --- 0.10166 0.11182 0.12037 0.13010 0.13402 Eigenvalues --- 0.14452 0.14927 0.15466 0.15993 0.15999 Eigenvalues --- 0.16000 0.16009 0.16071 0.16464 0.16996 Eigenvalues --- 0.17358 0.19696 0.20801 0.21150 0.21743 Eigenvalues --- 0.23172 0.23442 0.24104 0.24968 0.24995 Eigenvalues --- 0.25034 0.25179 0.25753 0.27408 0.27784 Eigenvalues --- 0.29752 0.31109 0.34144 0.34180 0.34242 Eigenvalues --- 0.34329 0.34342 0.34515 0.34631 0.35033 Eigenvalues --- 0.36294 0.36727 0.37370 0.39071 0.39443 Eigenvalues --- 0.40388 0.42552 0.42941 0.45037 0.45891 Eigenvalues --- 0.45979 0.46445 0.47058 0.48166 0.49412 Eigenvalues --- 0.49978 0.52657 0.52901 0.53060 0.53109 Eigenvalues --- 0.53423 0.54455 0.56624 0.57231 0.61231 Eigenvalues --- 0.85995 0.89454 RFO step: Lambda=-1.04392419D-03 EMin= 2.34653248D-03 Quartic linear search produced a step of 0.18962. Iteration 1 RMS(Cart)= 0.04422707 RMS(Int)= 0.00089059 Iteration 2 RMS(Cart)= 0.00121219 RMS(Int)= 0.00004793 Iteration 3 RMS(Cart)= 0.00000196 RMS(Int)= 0.00004791 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004791 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.04507 -0.00039 0.00040 -0.00060 -0.00020 3.04487 R2 3.04420 0.00030 -0.00022 -0.00059 -0.00081 3.04339 R3 3.06092 -0.00180 -0.00126 -0.00160 -0.00287 3.05805 R4 2.78588 0.00081 0.00026 0.00087 0.00113 2.78701 R5 2.71214 -0.00112 -0.00055 -0.00277 -0.00332 2.70882 R6 2.89099 -0.00253 -0.00027 -0.00384 -0.00410 2.88688 R7 2.06725 0.00007 0.00016 0.00033 0.00049 2.06775 R8 2.07210 0.00038 0.00011 0.00099 0.00110 2.07320 R9 2.72881 -0.00105 0.00014 -0.00071 -0.00052 2.72828 R10 2.90858 -0.00050 -0.00094 -0.00113 -0.00206 2.90652 R11 2.06451 0.00032 0.00017 0.00105 0.00122 2.06572 R12 2.67478 0.00011 0.00003 -0.00019 -0.00017 2.67461 R13 2.78671 0.00182 0.00052 0.00433 0.00485 2.79156 R14 2.92553 0.00020 0.00037 0.00102 0.00135 2.92688 R15 2.06857 -0.00033 -0.00006 -0.00094 -0.00100 2.06757 R16 2.62073 -0.00034 -0.00070 -0.00085 -0.00156 2.61917 R17 2.61063 -0.00072 -0.00096 -0.00288 -0.00385 2.60678 R18 2.53224 0.00047 0.00033 0.00003 0.00036 2.53260 R19 2.64177 0.00077 0.00068 0.00042 0.00108 2.64285 R20 2.52724 0.00012 -0.00000 0.00022 0.00024 2.52748 R21 2.53565 -0.00001 0.00008 -0.00013 -0.00003 2.53562 R22 2.05602 -0.00001 0.00001 -0.00005 -0.00004 2.05598 R23 2.54184 -0.00003 0.00009 0.00021 0.00031 2.54215 R24 2.56327 -0.00011 -0.00025 0.00025 0.00000 2.56327 R25 2.66474 0.00060 0.00034 0.00093 0.00125 2.66598 R26 1.90676 -0.00000 -0.00005 0.00038 0.00033 1.90709 R27 1.90775 0.00009 -0.00001 0.00065 0.00064 1.90839 R28 2.62140 -0.00116 -0.00078 -0.00083 -0.00160 2.61981 R29 2.48588 0.00052 0.00023 0.00117 0.00140 2.48728 R30 2.04346 -0.00090 -0.00098 -0.00293 -0.00391 2.03955 R31 2.91869 0.00087 0.00062 0.00418 0.00478 2.92347 R32 2.06158 0.00008 -0.00014 0.00053 0.00039 2.06197 R33 2.06227 0.00007 0.00015 0.00035 0.00049 2.06276 R34 2.67873 0.00079 0.00057 -0.00213 -0.00156 2.67717 R35 2.06697 -0.00019 -0.00019 -0.00020 -0.00039 2.06658 R36 1.83641 -0.00004 0.00006 0.00017 0.00023 1.83664 R37 1.85217 0.00030 -0.00016 0.00409 0.00393 1.85610 R38 1.83511 -0.00014 -0.00007 0.00017 0.00010 1.83522 A1 1.83214 -0.00204 0.00090 0.00339 0.00428 1.83642 A2 1.81388 0.00026 -0.00087 -0.00135 -0.00221 1.81167 A3 1.95353 0.00078 0.00107 -0.00121 -0.00014 1.95339 A4 1.75414 0.00095 -0.00035 -0.00391 -0.00426 1.74988 A5 2.05578 -0.00047 -0.00091 0.00057 -0.00035 2.05543 A6 2.02550 0.00039 0.00010 0.00231 0.00240 2.02790 A7 2.15515 -0.00225 -0.00196 0.00050 -0.00147 2.15368 A8 1.89024 -0.00312 0.00132 -0.00096 0.00035 1.89059 A9 1.92323 0.00016 -0.00172 -0.00822 -0.00993 1.91330 A10 1.89802 0.00205 0.00097 0.00827 0.00924 1.90727 A11 1.95556 -0.00102 0.00003 0.00211 0.00213 1.95769 A12 1.89868 0.00254 -0.00017 0.00019 0.00001 1.89869 A13 1.89720 -0.00046 -0.00038 -0.00103 -0.00140 1.89581 A14 1.98109 -0.00348 0.00035 0.00217 0.00254 1.98363 A15 1.98660 0.00065 -0.00041 -0.00163 -0.00202 1.98459 A16 1.91125 0.00104 -0.00089 -0.00581 -0.00671 1.90454 A17 1.79092 0.00129 -0.00022 0.00030 0.00004 1.79096 A18 1.84659 0.00053 0.00024 0.00257 0.00281 1.84941 A19 1.94043 -0.00011 0.00107 0.00330 0.00436 1.94479 A20 1.90819 -0.00030 0.00092 0.00262 0.00344 1.91163 A21 1.89315 -0.00084 -0.00387 0.00275 -0.00108 1.89206 A22 1.86653 -0.00051 -0.00111 -0.00400 -0.00517 1.86136 A23 1.86578 0.00020 0.00057 0.00348 0.00407 1.86985 A24 1.96550 0.00041 0.00492 0.00462 0.00956 1.97505 A25 1.89105 0.00035 -0.00074 -0.00612 -0.00691 1.88414 A26 1.97752 0.00031 -0.00018 -0.00045 -0.00061 1.97692 A27 2.24444 0.00137 0.00096 0.00087 0.00184 2.24628 A28 2.18562 -0.00063 -0.00035 0.00183 0.00148 2.18710 A29 1.85143 -0.00070 -0.00078 -0.00139 -0.00239 1.84904 A30 2.24484 0.00002 -0.00005 -0.00187 -0.00188 2.24296 A31 1.83121 0.00025 -0.00003 0.00150 0.00133 1.83254 A32 2.20712 -0.00026 0.00014 0.00041 0.00055 2.20768 A33 1.94448 0.00003 -0.00018 -0.00051 -0.00068 1.94381 A34 2.24896 0.00023 0.00016 0.00029 0.00034 2.24930 A35 2.02146 -0.00006 -0.00006 0.00015 -0.00007 2.02139 A36 2.01269 -0.00016 -0.00011 -0.00007 -0.00034 2.01235 A37 2.06456 0.00004 0.00012 0.00061 0.00075 2.06531 A38 2.07397 -0.00012 0.00006 -0.00045 -0.00039 2.07359 A39 2.07408 0.00003 0.00002 -0.00085 -0.00085 2.07324 A40 2.13497 0.00009 -0.00009 0.00131 0.00123 2.13621 A41 2.08326 -0.00027 -0.00060 -0.00108 -0.00171 2.08155 A42 2.05398 0.00012 0.00010 -0.00130 -0.00124 2.05275 A43 2.07247 0.00007 0.00022 -0.00236 -0.00217 2.07030 A44 2.02714 -0.00007 -0.00027 0.00010 -0.00017 2.02698 A45 1.94169 0.00009 0.00065 -0.00087 -0.00032 1.94136 A46 2.31432 -0.00002 -0.00036 0.00069 0.00041 2.31473 A47 1.81482 -0.00058 -0.00151 -0.00087 -0.00256 1.81226 A48 1.98449 0.00094 0.00169 0.00224 0.00359 1.98808 A49 2.10747 -0.00057 -0.00221 -0.00271 -0.00505 2.10242 A50 2.18900 -0.00037 0.00012 0.00164 0.00162 2.19063 A51 1.80524 0.00074 0.00071 0.00396 0.00452 1.80976 A52 1.93531 -0.00057 -0.00048 -0.00005 -0.00052 1.93480 A53 1.96573 0.00000 -0.00045 -0.00453 -0.00491 1.96082 A54 1.94589 -0.00086 -0.00046 0.00166 0.00125 1.94715 A55 1.94120 0.00041 0.00036 -0.00348 -0.00308 1.93811 A56 1.87189 0.00025 0.00030 0.00233 0.00260 1.87449 A57 1.78013 -0.00120 0.00067 0.00140 0.00200 1.78213 A58 1.94533 -0.00033 -0.00132 -0.00184 -0.00316 1.94217 A59 1.97485 0.00072 -0.00036 -0.00284 -0.00316 1.97169 A60 1.97480 0.00145 0.00001 0.00059 0.00063 1.97543 A61 1.95026 -0.00031 0.00113 0.00145 0.00260 1.95286 A62 1.84259 -0.00027 -0.00013 0.00110 0.00094 1.84353 A63 1.87594 0.00002 0.00039 0.00144 0.00183 1.87777 A64 1.94126 0.00096 0.00061 -0.00021 0.00040 1.94166 A65 1.90513 0.00013 0.00018 -0.00171 -0.00153 1.90360 D1 0.71791 0.00163 0.00058 -0.01780 -0.01723 0.70068 D2 -1.11670 0.00118 0.00096 -0.01420 -0.01324 -1.12994 D3 2.96755 0.00006 0.00079 -0.01541 -0.01462 2.95294 D4 1.62363 -0.00226 -0.00359 -0.09673 -0.10031 1.52332 D5 -2.78092 -0.00224 -0.00438 -0.09855 -0.10294 -2.88386 D6 -0.56334 -0.00127 -0.00512 -0.09834 -0.10346 -0.66680 D7 -2.21185 -0.00121 -0.00036 -0.00479 -0.00515 -2.21700 D8 2.17826 0.00059 -0.00096 -0.00677 -0.00774 2.17053 D9 -0.05926 0.00022 0.00041 -0.00592 -0.00550 -0.06476 D10 -2.83318 0.00445 -0.00358 -0.00999 -0.01356 -2.84674 D11 -0.68851 0.00125 -0.00376 -0.01319 -0.01693 -0.70544 D12 1.38937 0.00203 -0.00464 -0.01428 -0.01895 1.37042 D13 0.98362 -0.00195 0.00474 0.00016 0.00491 0.98853 D14 3.02382 -0.00229 0.00442 0.00094 0.00534 3.02916 D15 -1.07549 -0.00113 0.00483 -0.00050 0.00434 -1.07115 D16 -1.14131 0.00063 0.00598 0.00977 0.01576 -1.12555 D17 0.89889 0.00029 0.00565 0.01055 0.01619 0.91508 D18 3.08277 0.00145 0.00607 0.00912 0.01519 3.09796 D19 3.04384 0.00015 0.00654 0.00960 0.01616 3.06000 D20 -1.19914 -0.00019 0.00622 0.01039 0.01659 -1.18256 D21 0.98473 0.00097 0.00663 0.00895 0.01559 1.00032 D22 1.50540 -0.00103 -0.00121 -0.00659 -0.00779 1.49761 D23 -0.64620 -0.00076 -0.00076 -0.00599 -0.00676 -0.65296 D24 -2.68161 -0.00141 -0.00195 -0.01079 -0.01273 -2.69434 D25 -1.47258 0.00282 -0.00200 -0.01184 -0.01384 -1.48642 D26 2.69842 0.00197 -0.00177 -0.01246 -0.01422 2.68420 D27 0.62493 0.00206 -0.00042 -0.01064 -0.01107 0.61386 D28 0.67534 -0.00021 -0.00195 -0.00988 -0.01182 0.66351 D29 -1.43685 -0.00106 -0.00171 -0.01051 -0.01220 -1.44905 D30 2.77284 -0.00097 -0.00036 -0.00868 -0.00905 2.76380 D31 2.64237 0.00101 -0.00135 -0.00545 -0.00680 2.63557 D32 0.53019 0.00017 -0.00112 -0.00607 -0.00718 0.52301 D33 -1.54331 0.00025 0.00023 -0.00425 -0.00403 -1.54733 D34 -1.78405 0.00093 -0.00038 0.01223 0.01183 -1.77222 D35 0.34013 0.00065 0.00267 0.01697 0.01964 0.35977 D36 2.46340 0.00084 0.00217 0.01616 0.01832 2.48172 D37 2.81541 0.00008 0.00775 0.02453 0.03222 2.84763 D38 -0.39751 0.00102 0.00348 0.05211 0.05554 -0.34197 D39 0.75307 0.00101 0.00861 0.02493 0.03358 0.78665 D40 -2.45985 0.00194 0.00434 0.05250 0.05689 -2.40296 D41 -1.44837 0.00006 0.00594 0.02685 0.03280 -1.41558 D42 1.62189 0.00099 0.00167 0.05442 0.05612 1.67800 D43 0.10660 -0.00083 -0.00359 -0.02132 -0.02488 0.08173 D44 -1.98121 0.00003 -0.00321 -0.02552 -0.02871 -2.00991 D45 2.20419 0.00012 -0.00295 -0.02538 -0.02833 2.17586 D46 2.18452 -0.00196 -0.00617 -0.01785 -0.02402 2.16050 D47 0.09672 -0.00109 -0.00580 -0.02206 -0.02785 0.06886 D48 -2.00108 -0.00101 -0.00553 -0.02191 -0.02748 -2.02855 D49 -1.94460 -0.00092 -0.00347 -0.02276 -0.02621 -1.97081 D50 2.25077 -0.00006 -0.00310 -0.02697 -0.03004 2.22074 D51 0.15298 0.00003 -0.00284 -0.02683 -0.02966 0.12332 D52 -0.02445 0.00072 0.00362 0.01733 0.02093 -0.00352 D53 3.11120 0.00102 0.00726 0.02477 0.03197 -3.14002 D54 -3.10541 -0.00005 0.00725 -0.00620 0.00104 -3.10437 D55 0.03023 0.00025 0.01089 0.00124 0.01209 0.04232 D56 -3.13113 -0.00098 -0.01456 -0.01218 -0.02678 3.12528 D57 0.07834 -0.00100 0.00066 -0.02999 -0.02937 0.04898 D58 -0.04754 -0.00015 -0.01799 0.01029 -0.00774 -0.05528 D59 -3.12125 -0.00017 -0.00277 -0.00751 -0.01033 -3.13158 D60 3.13306 0.00047 0.00361 0.01251 0.01609 -3.13403 D61 -0.00138 0.00010 -0.00076 0.00357 0.00282 0.00144 D62 -3.13994 -0.00016 -0.00331 -0.00326 -0.00657 3.13668 D63 -0.00645 -0.00030 -0.00148 -0.01169 -0.01317 -0.01962 D64 -0.00413 0.00014 0.00023 0.00395 0.00418 0.00005 D65 3.12936 -0.00001 0.00205 -0.00448 -0.00243 3.12693 D66 0.00493 -0.00044 0.00073 -0.01437 -0.01365 -0.00871 D67 3.13264 0.00065 -0.00010 0.01972 0.01963 -3.13092 D68 -0.00233 0.00050 -0.00013 0.01633 0.01620 0.01387 D69 -3.13009 -0.00059 0.00069 -0.01762 -0.01693 3.13616 D70 3.11918 -0.00017 -0.00123 -0.00541 -0.00663 3.11255 D71 -0.00399 -0.00018 -0.00050 -0.00627 -0.00676 -0.01075 D72 2.92254 -0.00004 0.00082 -0.00700 -0.00618 2.91636 D73 0.18801 0.00015 0.00152 0.00605 0.00756 0.19558 D74 -0.23815 -0.00002 0.00006 -0.00614 -0.00607 -0.24422 D75 -2.97268 0.00017 0.00076 0.00692 0.00767 -2.96500 D76 0.00675 -0.00009 0.00044 -0.00251 -0.00207 0.00468 D77 -3.12459 0.00009 -0.00188 0.00818 0.00631 -3.11828 D78 -3.11575 -0.00011 0.00120 -0.00338 -0.00218 -3.11793 D79 0.03611 0.00007 -0.00112 0.00730 0.00619 0.04230 D80 -0.02107 0.00023 -0.00896 0.01753 0.00860 -0.01246 D81 3.11065 0.00005 -0.00673 0.00725 0.00054 3.11119 D82 0.04217 -0.00003 0.01654 -0.01692 -0.00036 0.04182 D83 3.11217 -0.00001 0.00051 0.00166 0.00209 3.11426 D84 -0.47201 0.00092 0.00298 0.01783 0.02086 -0.45115 D85 1.61959 0.00050 0.00182 0.01679 0.01863 1.63821 D86 -2.58665 0.00094 0.00246 0.01964 0.02213 -2.56451 D87 1.60852 0.00026 0.00260 0.02091 0.02353 1.63205 D88 -2.58306 -0.00016 0.00144 0.01987 0.02129 -2.56177 D89 -0.50611 0.00028 0.00208 0.02272 0.02480 -0.48131 D90 -2.58625 0.00027 0.00291 0.02264 0.02559 -2.56067 D91 -0.49465 -0.00015 0.00175 0.02159 0.02335 -0.47130 D92 1.58230 0.00029 0.00239 0.02445 0.02686 1.60916 D93 0.85653 -0.00042 0.00091 -0.00984 -0.00896 0.84757 D94 -1.13770 0.00039 0.00092 -0.01077 -0.00982 -1.14751 D95 3.00739 0.00008 -0.00040 -0.01368 -0.01408 2.99331 Item Value Threshold Converged? Maximum Force 0.004449 0.000450 NO RMS Force 0.000977 0.000300 NO Maximum Displacement 0.179248 0.001800 NO RMS Displacement 0.044145 0.001200 NO Predicted change in Energy=-6.013109D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.324054 -0.935004 0.147740 2 8 0 0.318223 -0.294262 1.626126 3 6 0 1.456570 -0.309490 2.497159 4 6 0 0.978521 -0.012844 3.917459 5 8 0 -0.035260 -0.925756 4.389944 6 6 0 0.581968 -2.072028 4.945180 7 7 0 0.508336 -3.166752 3.956055 8 6 0 1.233267 -4.347325 3.914406 9 7 0 2.178777 -4.776355 4.761791 10 6 0 2.662525 -5.966654 4.390242 11 7 0 2.317230 -6.724977 3.338514 12 6 0 1.368651 -6.264311 2.503248 13 7 0 1.036403 -7.007267 1.418114 14 1 0 0.202795 -6.776066 0.898396 15 1 0 1.388026 -7.952868 1.372763 16 6 0 0.771641 -5.015480 2.775819 17 7 0 -0.225729 -4.292829 2.139443 18 6 0 -0.367813 -3.222391 2.892031 19 1 0 -1.046212 -2.405555 2.698618 20 1 0 3.429913 -6.388689 5.035767 21 6 0 2.034526 -1.666715 5.298310 22 6 0 2.079366 -0.152939 4.982426 23 8 0 1.809785 0.660451 6.110590 24 1 0 0.887126 0.503066 6.372390 25 1 0 3.063617 0.159481 4.622458 26 1 0 2.751358 -2.224054 4.693222 27 1 0 2.275090 -1.855801 6.346115 28 1 0 -0.009128 -2.365633 5.817811 29 1 0 0.523346 0.980715 3.941896 30 1 0 1.961421 -1.277599 2.425212 31 1 0 2.158607 0.475427 2.189487 32 8 0 1.156649 -2.306754 0.284770 33 1 0 0.573976 -3.051914 0.549269 34 8 0 1.392869 -0.028704 -0.661575 35 1 0 0.976985 0.302540 -1.474263 36 8 0 -1.032753 -1.009119 -0.425575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.611276 0.000000 3 C 2.682095 1.433445 0.000000 4 C 3.935669 2.401124 1.527672 0.000000 5 O 4.257404 2.856996 2.487565 1.443746 0.000000 6 C 4.937081 3.774404 3.140744 2.335317 1.415344 7 N 4.417910 3.703500 3.345366 3.188997 2.346449 8 C 5.163176 4.743506 4.285157 4.341962 3.680005 9 N 6.283744 5.777820 5.059943 4.984431 4.457280 10 C 6.984610 6.731427 6.086181 6.205421 5.717404 11 N 6.904896 6.948553 6.527411 6.868774 6.345919 12 C 5.919554 6.124885 5.955473 6.421295 5.833589 13 N 6.244492 6.754516 6.797139 7.427788 6.853103 14 H 5.890348 6.523549 6.778245 7.446991 6.817163 15 H 7.202995 7.737112 7.725942 8.347883 7.778781 16 C 4.874158 4.880294 4.763729 5.135417 4.470160 17 N 3.942605 4.067912 4.338788 4.788510 4.054407 18 C 3.638950 3.262990 3.459667 3.628404 2.762041 19 H 3.247635 2.733035 3.270779 3.363061 2.464227 20 H 7.954990 7.645280 6.877156 6.921802 6.501397 21 C 5.476266 4.279516 3.165839 2.399414 2.378689 22 C 5.202589 3.792934 2.566892 1.538064 2.328073 23 O 6.348894 4.821478 3.757982 2.440113 2.980079 24 H 6.413374 4.846277 4.000241 2.510220 2.611976 25 H 5.359683 4.089141 2.705444 2.207792 3.291632 26 H 5.311767 4.364781 3.188216 2.938402 3.089142 27 H 6.563098 5.342848 4.227944 3.312997 3.166908 28 H 5.857253 4.686999 4.171657 3.181573 2.027987 29 H 4.255035 2.651497 2.150071 1.093134 2.036521 30 H 2.825813 2.074991 1.094205 2.189177 2.823243 31 H 3.086038 2.072874 1.097092 2.148697 3.408574 32 O 1.610494 2.559749 2.995610 4.300021 4.492244 33 H 2.169101 2.971477 3.477663 4.554592 4.431987 34 O 1.618251 2.541448 3.171829 4.597770 5.325608 35 H 2.142131 3.225298 4.046823 5.400938 6.076370 36 O 1.474825 2.558443 3.902382 4.888735 4.918451 6 7 8 9 10 6 C 0.000000 7 N 1.477230 0.000000 8 C 2.581406 1.386006 0.000000 9 N 3.145920 2.455688 1.340193 0.000000 10 C 4.450256 3.559284 2.211657 1.337487 0.000000 11 N 5.219429 4.039111 2.675791 2.417026 1.341795 12 C 4.914990 3.527841 2.384225 2.823354 2.307261 13 N 6.083033 4.633525 3.653152 4.178775 3.544107 14 H 6.216768 4.740230 4.007116 4.777988 4.347230 15 H 6.927926 5.509460 4.414050 4.711797 3.830740 16 C 3.661422 2.209090 1.398539 2.445669 2.662055 17 N 3.668309 2.259863 2.298289 3.590565 4.026140 18 C 2.537881 1.379449 2.207755 3.520785 4.354143 19 H 2.794503 2.139436 3.231816 4.503102 5.412740 20 H 5.172288 4.481325 3.201542 2.059133 1.087980 21 C 1.548839 2.526067 3.121358 3.158880 4.439419 22 C 2.434439 3.550302 4.410150 4.629745 5.872822 23 O 3.214368 4.580751 5.498493 5.613758 6.899659 24 H 2.959926 4.410184 5.448651 5.668746 6.995587 25 H 3.352963 4.247044 4.915569 5.016456 6.143641 26 H 2.189257 2.542291 2.723864 2.616638 3.755895 27 H 2.208174 3.248445 3.634046 3.324003 4.568879 28 H 1.094113 2.091816 3.015559 3.422526 4.705638 29 H 3.213916 4.147519 5.375199 6.046200 7.283066 30 H 2.980645 2.832638 3.488715 4.212854 5.132264 31 H 4.070523 4.371455 5.204857 5.847937 6.826248 32 O 4.701571 3.825995 4.164620 5.214153 5.702406 33 H 4.503806 3.409353 3.665638 4.826429 5.254600 34 O 6.022327 5.652632 6.294090 7.250568 7.898869 35 H 6.855935 6.460957 7.122126 8.131902 8.748500 36 O 5.708073 5.121427 5.925699 7.170408 7.837368 11 12 13 14 15 11 N 0.000000 12 C 1.345245 0.000000 13 N 2.325541 1.356425 0.000000 14 H 3.229184 2.048577 1.009190 0.000000 15 H 2.497061 2.032141 1.009879 1.736277 0.000000 16 C 2.372310 1.410778 2.425011 2.635900 3.313117 17 N 3.717494 2.561473 3.079199 2.808967 4.072823 18 C 4.435867 3.524164 4.297620 4.114460 5.269587 19 H 5.511771 4.556285 5.210829 4.888987 6.201297 20 H 2.057139 3.267709 4.381660 5.261387 4.475886 21 C 5.432010 5.421590 6.676351 6.987127 7.439327 22 C 6.778695 6.633272 7.795762 8.004164 8.622442 23 O 7.904838 7.820476 9.022825 9.222320 9.839418 24 H 7.968326 7.810219 8.998458 9.133384 9.836158 25 H 7.042824 6.973454 8.108002 8.375844 8.898220 26 H 4.720383 4.799119 6.045373 6.451101 6.760431 27 H 5.723313 5.918126 7.235823 7.627651 7.918038 28 H 5.528357 5.299461 6.480373 6.610407 7.275141 29 H 7.934720 7.434693 8.392888 8.338663 9.335793 30 H 5.534858 5.022426 5.890586 5.971355 6.782009 31 H 7.293233 6.793124 7.605594 7.620779 8.502763 32 O 5.494816 4.541899 4.836709 4.610979 5.754639 33 H 4.930539 3.843050 4.075972 3.758853 5.035888 34 O 7.854631 6.992816 7.290577 7.026854 8.181132 35 H 8.622359 7.687491 7.861466 7.505700 8.742211 36 O 7.619829 6.477792 6.607449 6.044598 7.570326 16 17 18 19 20 16 C 0.000000 17 N 1.386342 0.000000 18 C 2.127681 1.316212 0.000000 19 H 3.181549 2.132527 1.079285 0.000000 20 H 3.749598 5.113223 5.389228 6.431432 0.000000 21 C 4.378591 4.688674 3.739189 4.098198 4.930829 22 C 5.497596 5.525822 4.447468 4.478760 6.380549 23 O 6.664431 6.666957 5.493408 5.403579 7.312349 24 H 6.588096 6.492835 5.250410 5.068971 7.466501 25 H 5.953440 6.066978 5.119194 5.212606 6.571418 26 H 3.922725 4.434486 3.737673 4.293358 4.233434 27 H 4.999094 5.467110 4.558859 4.963618 4.857747 28 H 4.109136 4.158292 3.069671 3.287324 5.350101 29 H 6.113570 5.623186 4.422950 3.933965 7.997050 30 H 3.938306 3.735894 3.070093 3.223801 5.924079 31 H 5.693638 5.331400 4.533235 4.339370 7.538808 32 O 3.700101 3.048815 3.155976 3.269407 6.663475 33 H 2.975262 2.169804 2.530724 2.768121 6.278464 34 O 6.088475 5.352412 5.091930 4.784290 8.778307 35 H 6.810777 5.968484 5.770454 5.370292 9.652455 36 O 5.436514 4.244214 4.043171 3.422104 8.870255 21 22 23 24 25 21 C 0.000000 22 C 1.547033 0.000000 23 O 2.475078 1.416698 0.000000 24 H 2.679203 1.945195 0.971911 0.000000 25 H 2.202452 1.093587 2.009378 2.813792 0.000000 26 H 1.091149 2.196526 3.349009 3.705692 2.404943 27 H 1.091568 2.190364 2.569729 2.737041 2.766609 28 H 2.221460 3.155264 3.542789 3.056185 4.152930 29 H 3.336527 2.188396 2.541796 2.503554 2.755099 30 H 2.900250 2.796089 4.166659 4.461513 2.847442 31 H 3.777426 2.863849 3.940934 4.371968 2.614998 32 O 5.129902 5.249600 6.570470 6.710205 5.341758 33 H 5.158039 5.506645 6.799792 6.829692 5.753454 34 O 6.214099 5.686955 6.819896 7.072144 5.545072 35 H 7.131907 6.565937 7.638825 7.849729 6.445503 36 O 6.527135 6.298000 7.320447 7.223916 6.605188 26 27 28 29 30 26 H 0.000000 27 H 1.759118 0.000000 28 H 2.984129 2.399309 0.000000 29 H 3.974805 4.110316 3.873065 0.000000 30 H 2.581404 3.975699 4.071438 3.077072 0.000000 31 H 3.729241 4.767153 5.092684 2.449558 1.779760 32 O 4.688751 6.180143 5.654825 4.958135 2.507650 33 H 4.753808 6.158562 5.344953 5.270160 2.931273 34 O 5.944653 7.295499 7.029173 4.792384 3.378053 35 H 6.897097 8.215949 7.827254 5.477270 4.321094 36 O 6.480559 7.583830 6.470533 5.045363 4.142963 31 32 33 34 35 31 H 0.000000 32 O 3.517441 0.000000 33 H 4.200417 0.982207 0.000000 34 O 2.994838 2.478080 3.358054 0.000000 35 H 3.853463 3.151966 3.938205 0.971155 0.000000 36 O 4.384883 2.642334 2.775773 2.626890 2.619015 36 36 O 0.000000 Stoichiometry C10H14N5O6P Framework group C1[X(C10H14N5O6P)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.203820 -2.224509 0.128837 2 8 0 2.493468 -0.671433 -0.187817 3 6 0 2.127631 0.395701 0.696576 4 6 0 2.163290 1.704866 -0.089934 5 8 0 1.316816 1.701208 -1.259494 6 6 0 0.001736 2.074523 -0.892890 7 7 0 -0.824108 0.852501 -0.810091 8 6 0 -2.054113 0.677750 -0.195631 9 7 0 -2.787418 1.577255 0.474647 10 6 0 -3.920017 1.036056 0.936380 11 7 0 -4.369798 -0.220676 0.799504 12 6 0 -3.608240 -1.101537 0.125858 13 7 0 -4.037546 -2.383100 0.011040 14 1 0 -3.583618 -2.998281 -0.647721 15 1 0 -4.988479 -2.584519 0.284923 16 6 0 -2.381474 -0.663925 -0.416207 17 7 0 -1.404689 -1.302557 -1.164529 18 6 0 -0.519811 -0.356958 -1.399575 19 1 0 0.405145 -0.484406 -1.940932 20 1 0 -4.577013 1.707876 1.484753 21 6 0 0.113828 2.826640 0.456427 22 6 0 1.638900 2.915634 0.700444 23 8 0 2.209596 4.123591 0.229087 24 1 0 2.126624 4.129373 -0.739259 25 1 0 1.884872 2.869354 1.765004 26 1 0 -0.388037 2.273859 1.252148 27 1 0 -0.335359 3.820682 0.416051 28 1 0 -0.394566 2.695202 -1.702079 29 1 0 3.179449 1.875836 -0.454806 30 1 0 1.139770 0.197126 1.123172 31 1 0 2.856850 0.454705 1.514115 32 8 0 0.734648 -2.254761 0.787859 33 1 0 0.036954 -2.318458 0.099457 34 8 0 3.111394 -2.528214 1.433754 35 1 0 3.669548 -3.303407 1.258591 36 8 0 2.447215 -3.080862 -1.046971 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3181810 0.2325565 0.1511337 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 696 primitive gaussians, 362 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2159.6082683748 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 7.58D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-13362/484768/Gau-2426.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999997 -0.000034 0.000685 -0.002163 Ang= -0.26 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1456.02889277 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.001848468 -0.000661830 -0.001830520 2 8 -0.001430950 0.000267956 0.002371634 3 6 0.000529101 -0.000019074 -0.000728783 4 6 0.000315216 0.000484493 0.000233045 5 8 -0.001223157 0.000367005 -0.000060941 6 6 0.000378684 0.000600084 0.000164140 7 7 -0.001701784 -0.001940772 0.000180839 8 6 0.000930879 0.000306144 -0.000209771 9 7 0.000376382 0.000342320 -0.000096907 10 6 -0.001052390 -0.000648806 0.000823900 11 7 0.000297716 0.000226971 -0.000368922 12 6 0.000186622 -0.000239951 0.000201686 13 7 0.000165269 -0.000089782 -0.000054782 14 1 -0.000012895 0.000064623 0.000088761 15 1 -0.000080100 0.000103092 0.000039686 16 6 -0.000314289 -0.000346780 -0.000233447 17 7 0.000733827 -0.000007913 -0.000117902 18 6 0.001278537 0.002377748 -0.000174388 19 1 -0.000900012 -0.000102009 -0.000093233 20 1 0.000326892 0.000183674 -0.000270904 21 6 0.000050044 -0.000014652 -0.001056284 22 6 0.000020466 -0.000931898 -0.001122819 23 8 -0.000038542 0.000769656 0.001294732 24 1 0.000211457 -0.000221527 -0.000080500 25 1 -0.000002417 0.000017600 0.000306215 26 1 0.000269461 -0.000283534 0.000123747 27 1 -0.000205495 0.000289521 0.000024113 28 1 0.000359013 -0.000217083 -0.000078115 29 1 -0.000276040 -0.000238663 -0.000003668 30 1 0.000365486 0.000139577 0.000418645 31 1 0.000307387 -0.000235131 -0.000072207 32 8 -0.001679570 0.000009456 -0.001937668 33 1 0.000351861 -0.000431319 0.002007228 34 8 -0.000845164 -0.000191244 0.000801898 35 1 0.000391779 -0.000120476 -0.000072338 36 8 0.000068257 0.000392523 -0.000416172 ------------------------------------------------------------------- Cartesian Forces: Max 0.002377748 RMS 0.000731410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002519833 RMS 0.000635085 Search for a local minimum. Step number 10 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -7.68D-04 DEPred=-6.01D-04 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 2.60D-01 DXNew= 9.9815D-01 7.8069D-01 Trust test= 1.28D+00 RLast= 2.60D-01 DXMaxT set to 7.81D-01 ITU= 1 1 0 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00234 0.00337 0.00441 0.00785 0.01165 Eigenvalues --- 0.01431 0.01491 0.01999 0.02057 0.02128 Eigenvalues --- 0.02147 0.02195 0.02296 0.02321 0.02482 Eigenvalues --- 0.02589 0.02795 0.02859 0.02938 0.03098 Eigenvalues --- 0.03309 0.03838 0.04101 0.04297 0.04799 Eigenvalues --- 0.04928 0.05387 0.05712 0.05855 0.06127 Eigenvalues --- 0.06542 0.06858 0.07587 0.08240 0.08842 Eigenvalues --- 0.10178 0.11185 0.12080 0.13016 0.13530 Eigenvalues --- 0.14345 0.15070 0.15287 0.15990 0.15999 Eigenvalues --- 0.16001 0.16018 0.16071 0.16497 0.17030 Eigenvalues --- 0.17855 0.19891 0.21062 0.21129 0.21765 Eigenvalues --- 0.23169 0.23436 0.24841 0.24979 0.25001 Eigenvalues --- 0.25098 0.25447 0.25775 0.27403 0.28094 Eigenvalues --- 0.29732 0.32755 0.34147 0.34179 0.34240 Eigenvalues --- 0.34330 0.34341 0.34608 0.34701 0.35033 Eigenvalues --- 0.36363 0.36570 0.38048 0.38982 0.39730 Eigenvalues --- 0.40413 0.42727 0.43030 0.45101 0.45883 Eigenvalues --- 0.45987 0.46624 0.47196 0.48586 0.49662 Eigenvalues --- 0.51416 0.52805 0.52950 0.53072 0.53127 Eigenvalues --- 0.53550 0.54460 0.56672 0.57231 0.61257 Eigenvalues --- 0.82417 0.86173 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 RFO step: Lambda=-8.09903049D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.19073 -1.19073 Iteration 1 RMS(Cart)= 0.06191295 RMS(Int)= 0.00134950 Iteration 2 RMS(Cart)= 0.00204095 RMS(Int)= 0.00006752 Iteration 3 RMS(Cart)= 0.00000568 RMS(Int)= 0.00006740 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006740 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.04487 0.00173 -0.00024 0.00595 0.00571 3.05058 R2 3.04339 -0.00032 -0.00096 -0.00140 -0.00236 3.04104 R3 3.05805 -0.00084 -0.00341 -0.00016 -0.00358 3.05447 R4 2.78701 0.00008 0.00135 -0.00040 0.00095 2.78797 R5 2.70882 0.00046 -0.00395 0.00330 -0.00065 2.70816 R6 2.88688 -0.00037 -0.00489 0.00367 -0.00121 2.88567 R7 2.06775 0.00002 0.00059 -0.00004 0.00055 2.06830 R8 2.07320 0.00005 0.00131 -0.00045 0.00086 2.07406 R9 2.72828 -0.00022 -0.00062 0.00076 0.00018 2.72846 R10 2.90652 0.00027 -0.00245 0.00178 -0.00065 2.90587 R11 2.06572 -0.00010 0.00145 -0.00082 0.00063 2.06635 R12 2.67461 -0.00008 -0.00020 -0.00007 -0.00028 2.67433 R13 2.79156 0.00001 0.00577 -0.00219 0.00359 2.79515 R14 2.92688 -0.00041 0.00161 -0.00066 0.00090 2.92779 R15 2.06757 -0.00020 -0.00119 -0.00008 -0.00127 2.06631 R16 2.61917 0.00007 -0.00185 0.00159 -0.00021 2.61896 R17 2.60678 -0.00037 -0.00458 -0.00069 -0.00523 2.60155 R18 2.53260 0.00007 0.00042 -0.00000 0.00042 2.53302 R19 2.64285 -0.00008 0.00129 -0.00105 0.00021 2.64306 R20 2.52748 0.00004 0.00029 0.00001 0.00033 2.52781 R21 2.53562 0.00004 -0.00003 -0.00003 -0.00005 2.53558 R22 2.05598 -0.00000 -0.00005 0.00002 -0.00003 2.05596 R23 2.54215 -0.00009 0.00036 -0.00030 0.00006 2.54221 R24 2.56327 -0.00012 0.00000 -0.00020 -0.00020 2.56307 R25 2.66598 0.00016 0.00148 -0.00011 0.00135 2.66734 R26 1.90709 -0.00002 0.00040 0.00010 0.00050 1.90759 R27 1.90839 -0.00013 0.00077 -0.00032 0.00044 1.90884 R28 2.61981 0.00020 -0.00190 0.00153 -0.00044 2.61937 R29 2.48728 0.00064 0.00167 0.00079 0.00243 2.48971 R30 2.03955 0.00051 -0.00465 0.00361 -0.00105 2.03851 R31 2.92347 -0.00049 0.00569 -0.00480 0.00088 2.92435 R32 2.06197 0.00025 0.00047 0.00006 0.00052 2.06250 R33 2.06276 -0.00007 0.00059 -0.00031 0.00028 2.06304 R34 2.67717 0.00125 -0.00186 0.00302 0.00116 2.67833 R35 2.06658 -0.00010 -0.00047 -0.00004 -0.00051 2.06607 R36 1.83664 -0.00019 0.00027 -0.00039 -0.00011 1.83653 R37 1.85610 0.00066 0.00468 0.00169 0.00636 1.86247 R38 1.83522 -0.00015 0.00012 -0.00012 0.00001 1.83522 A1 1.83642 -0.00061 0.00510 0.00695 0.01205 1.84847 A2 1.81167 0.00016 -0.00263 -0.00113 -0.00375 1.80792 A3 1.95339 -0.00003 -0.00017 -0.00362 -0.00381 1.94958 A4 1.74988 0.00084 -0.00508 0.00145 -0.00361 1.74626 A5 2.05543 -0.00027 -0.00042 -0.00002 -0.00044 2.05498 A6 2.02790 -0.00003 0.00286 -0.00259 0.00026 2.02816 A7 2.15368 -0.00019 -0.00175 0.00487 0.00312 2.15680 A8 1.89059 -0.00188 0.00042 0.00031 0.00071 1.89130 A9 1.91330 0.00109 -0.01183 0.01449 0.00266 1.91596 A10 1.90727 0.00053 0.01101 -0.00885 0.00215 1.90942 A11 1.95769 -0.00101 0.00253 0.00026 0.00277 1.96047 A12 1.89869 0.00168 0.00001 -0.00365 -0.00366 1.89503 A13 1.89581 -0.00036 -0.00166 -0.00300 -0.00464 1.89117 A14 1.98363 -0.00217 0.00303 -0.00193 0.00114 1.98477 A15 1.98459 0.00010 -0.00240 0.00144 -0.00093 1.98365 A16 1.90454 0.00104 -0.00799 0.00371 -0.00429 1.90025 A17 1.79096 0.00121 0.00004 0.00060 0.00056 1.79151 A18 1.84941 0.00000 0.00335 -0.00201 0.00134 1.85075 A19 1.94479 -0.00024 0.00519 -0.00241 0.00278 1.94758 A20 1.91163 -0.00143 0.00409 -0.00865 -0.00477 1.90686 A21 1.89206 -0.00010 -0.00129 -0.00157 -0.00278 1.88928 A22 1.86136 0.00085 -0.00615 0.00536 -0.00096 1.86040 A23 1.86985 -0.00029 0.00485 0.00122 0.00611 1.87596 A24 1.97505 -0.00196 0.01138 -0.00970 0.00173 1.97678 A25 1.88414 0.00123 -0.00822 0.00405 -0.00421 1.87993 A26 1.97692 0.00030 -0.00072 0.00101 0.00035 1.97726 A27 2.24628 -0.00064 0.00219 -0.00105 0.00076 2.24704 A28 2.18710 -0.00008 0.00177 -0.00326 -0.00187 2.18523 A29 1.84904 0.00074 -0.00285 0.00495 0.00188 1.85092 A30 2.24296 -0.00005 -0.00224 0.00183 -0.00045 2.24251 A31 1.83254 -0.00013 0.00158 -0.00203 -0.00042 1.83211 A32 2.20768 0.00018 0.00066 0.00024 0.00086 2.20853 A33 1.94381 -0.00011 -0.00080 0.00005 -0.00070 1.94311 A34 2.24930 0.00002 0.00040 -0.00014 0.00004 2.24934 A35 2.02139 0.00003 -0.00008 0.00072 0.00034 2.02173 A36 2.01235 -0.00003 -0.00041 0.00045 -0.00026 2.01209 A37 2.06531 0.00001 0.00090 -0.00001 0.00093 2.06624 A38 2.07359 0.00004 -0.00046 0.00047 0.00001 2.07360 A39 2.07324 0.00006 -0.00101 0.00023 -0.00079 2.07244 A40 2.13621 -0.00011 0.00147 -0.00077 0.00070 2.13691 A41 2.08155 -0.00014 -0.00204 0.00004 -0.00207 2.07948 A42 2.05275 0.00004 -0.00147 -0.00004 -0.00158 2.05116 A43 2.07030 0.00007 -0.00259 0.00005 -0.00262 2.06768 A44 2.02698 -0.00016 -0.00020 -0.00011 -0.00032 2.02665 A45 1.94136 -0.00026 -0.00039 -0.00113 -0.00159 1.93977 A46 2.31473 0.00042 0.00048 0.00150 0.00200 2.31673 A47 1.81226 0.00052 -0.00305 0.00392 0.00075 1.81301 A48 1.98808 -0.00086 0.00427 -0.00622 -0.00194 1.98614 A49 2.10242 0.00089 -0.00601 0.00616 0.00012 2.10253 A50 2.19063 -0.00001 0.00193 -0.00065 0.00126 2.19189 A51 1.80976 0.00019 0.00538 -0.00339 0.00173 1.81149 A52 1.93480 -0.00026 -0.00061 0.00430 0.00371 1.93850 A53 1.96082 0.00017 -0.00585 -0.00005 -0.00580 1.95502 A54 1.94715 -0.00028 0.00149 0.00209 0.00365 1.95079 A55 1.93811 0.00013 -0.00367 -0.00187 -0.00548 1.93264 A56 1.87449 0.00004 0.00310 -0.00099 0.00208 1.87657 A57 1.78213 -0.00080 0.00238 -0.00252 -0.00025 1.78188 A58 1.94217 0.00027 -0.00377 0.00596 0.00220 1.94437 A59 1.97169 0.00053 -0.00376 0.00270 -0.00100 1.97068 A60 1.97543 0.00069 0.00075 -0.00204 -0.00124 1.97420 A61 1.95286 -0.00037 0.00310 -0.00230 0.00083 1.95369 A62 1.84353 -0.00027 0.00112 -0.00159 -0.00051 1.84302 A63 1.87777 -0.00034 0.00218 -0.00225 -0.00007 1.87771 A64 1.94166 0.00096 0.00048 0.00542 0.00589 1.94755 A65 1.90360 0.00054 -0.00182 0.00413 0.00231 1.90591 D1 0.70068 0.00188 -0.02051 0.03000 0.00947 0.71016 D2 -1.12994 0.00111 -0.01576 0.02655 0.01080 -1.11914 D3 2.95294 0.00106 -0.01740 0.03266 0.01525 2.96819 D4 1.52332 -0.00145 -0.11944 -0.01264 -0.13206 1.39126 D5 -2.88386 -0.00115 -0.12258 -0.01144 -0.13403 -3.01790 D6 -0.66680 -0.00070 -0.12319 -0.01364 -0.13685 -0.80365 D7 -2.21700 -0.00028 -0.00613 -0.00080 -0.00693 -2.22393 D8 2.17053 0.00006 -0.00921 -0.00836 -0.01758 2.15295 D9 -0.06476 -0.00022 -0.00655 -0.00786 -0.01441 -0.07917 D10 -2.84674 0.00252 -0.01614 -0.01429 -0.03044 -2.87717 D11 -0.70544 0.00075 -0.02016 -0.00476 -0.02490 -0.73034 D12 1.37042 0.00128 -0.02256 -0.00508 -0.02766 1.34276 D13 0.98853 -0.00059 0.00584 0.04065 0.04652 1.03505 D14 3.02916 -0.00050 0.00635 0.04108 0.04740 3.07656 D15 -1.07115 0.00006 0.00516 0.04187 0.04704 -1.02411 D16 -1.12555 -0.00004 0.01877 0.02214 0.04094 -1.08461 D17 0.91508 0.00006 0.01928 0.02257 0.04181 0.95690 D18 3.09796 0.00062 0.01809 0.02336 0.04145 3.13941 D19 3.06000 -0.00007 0.01924 0.02817 0.04744 3.10744 D20 -1.18256 0.00002 0.01975 0.02860 0.04832 -1.13424 D21 1.00032 0.00058 0.01856 0.02939 0.04796 1.04828 D22 1.49761 -0.00029 -0.00928 -0.00574 -0.01501 1.48261 D23 -0.65296 -0.00002 -0.00805 -0.00684 -0.01487 -0.66783 D24 -2.69434 -0.00027 -0.01516 -0.00362 -0.01875 -2.71309 D25 -1.48642 0.00196 -0.01649 0.01375 -0.00274 -1.48917 D26 2.68420 0.00148 -0.01694 0.01472 -0.00221 2.68199 D27 0.61386 0.00128 -0.01318 0.01079 -0.00241 0.61145 D28 0.66351 0.00016 -0.01408 0.01258 -0.00149 0.66202 D29 -1.44905 -0.00032 -0.01453 0.01356 -0.00095 -1.45000 D30 2.76380 -0.00052 -0.01077 0.00962 -0.00115 2.76264 D31 2.63557 0.00069 -0.00810 0.00959 0.00150 2.63706 D32 0.52301 0.00021 -0.00855 0.01057 0.00203 0.52504 D33 -1.54733 0.00001 -0.00479 0.00663 0.00183 -1.54550 D34 -1.77222 0.00187 0.01409 0.01047 0.02453 -1.74769 D35 0.35977 -0.00003 0.02339 0.00111 0.02448 0.38425 D36 2.48172 0.00063 0.02182 0.00589 0.02768 2.50940 D37 2.84763 -0.00028 0.03836 -0.01569 0.02260 2.87023 D38 -0.34197 0.00059 0.06613 0.00447 0.07053 -0.27145 D39 0.78665 -0.00010 0.03998 -0.01545 0.02459 0.81124 D40 -2.40296 0.00078 0.06775 0.00471 0.07252 -2.33044 D41 -1.41558 -0.00003 0.03906 -0.01294 0.02613 -1.38944 D42 1.67800 0.00085 0.06682 0.00722 0.07406 1.75206 D43 0.08173 -0.00021 -0.02962 0.00494 -0.02468 0.05705 D44 -2.00991 0.00014 -0.03418 0.00228 -0.03187 -2.04178 D45 2.17586 0.00015 -0.03373 0.00058 -0.03316 2.14270 D46 2.16050 -0.00090 -0.02861 0.00089 -0.02773 2.13277 D47 0.06886 -0.00056 -0.03317 -0.00176 -0.03492 0.03394 D48 -2.02855 -0.00054 -0.03272 -0.00346 -0.03621 -2.06476 D49 -1.97081 -0.00057 -0.03120 -0.00057 -0.03175 -2.00256 D50 2.22074 -0.00023 -0.03577 -0.00322 -0.03895 2.18179 D51 0.12332 -0.00021 -0.03531 -0.00492 -0.04023 0.08309 D52 -0.00352 0.00061 0.02492 0.02092 0.04589 0.04237 D53 -3.14002 0.00058 0.03807 0.01094 0.04906 -3.09096 D54 -3.10437 -0.00012 0.00124 0.00397 0.00522 -3.09915 D55 0.04232 -0.00015 0.01439 -0.00601 0.00839 0.05071 D56 3.12528 -0.00056 -0.03188 -0.02727 -0.05910 3.06618 D57 0.04898 -0.00075 -0.03497 -0.01596 -0.05089 -0.00191 D58 -0.05528 0.00013 -0.00921 -0.01100 -0.02020 -0.07548 D59 -3.13158 -0.00007 -0.01230 0.00031 -0.01199 3.13961 D60 -3.13403 -0.00025 0.01916 -0.02398 -0.00483 -3.13886 D61 0.00144 -0.00021 0.00336 -0.01200 -0.00865 -0.00721 D62 3.13668 0.00005 -0.00782 0.00530 -0.00253 3.13415 D63 -0.01962 0.00019 -0.01568 0.02061 0.00491 -0.01471 D64 0.00005 0.00002 0.00497 -0.00442 0.00057 0.00061 D65 3.12693 0.00016 -0.00289 0.01089 0.00801 3.13494 D66 -0.00871 0.00040 -0.01625 0.03097 0.01472 0.00600 D67 -3.13092 -0.00041 0.02337 -0.03715 -0.01377 3.13849 D68 0.01387 -0.00036 0.01929 -0.03094 -0.01164 0.00223 D69 3.13616 0.00045 -0.02016 0.03689 0.01673 -3.13029 D70 3.11255 0.00005 -0.00789 0.00456 -0.00335 3.10921 D71 -0.01075 0.00010 -0.00805 0.00927 0.00121 -0.00953 D72 2.91636 -0.00000 -0.00736 0.00241 -0.00493 2.91143 D73 0.19558 0.00008 0.00900 0.00230 0.01129 0.20686 D74 -0.24422 -0.00005 -0.00723 -0.00246 -0.00968 -0.25390 D75 -2.96500 0.00003 0.00914 -0.00258 0.00654 -2.95847 D76 0.00468 0.00005 -0.00246 0.00597 0.00351 0.00819 D77 -3.11828 -0.00013 0.00751 -0.01339 -0.00590 -3.12418 D78 -3.11793 0.00009 -0.00260 0.01085 0.00825 -3.10968 D79 0.04230 -0.00008 0.00737 -0.00852 -0.00116 0.04114 D80 -0.01246 -0.00012 0.01025 -0.02666 -0.01642 -0.02888 D81 3.11119 0.00005 0.00064 -0.00800 -0.00735 3.10383 D82 0.04182 -0.00002 -0.00042 0.02290 0.02248 0.06430 D83 3.11426 0.00023 0.00249 0.01120 0.01372 3.12798 D84 -0.45115 0.00041 0.02484 -0.00907 0.01583 -0.43532 D85 1.63821 0.00058 0.02218 -0.00450 0.01770 1.65591 D86 -2.56451 0.00045 0.02635 -0.00963 0.01676 -2.54775 D87 1.63205 0.00008 0.02802 -0.00492 0.02312 1.65517 D88 -2.56177 0.00025 0.02536 -0.00035 0.02498 -2.53678 D89 -0.48131 0.00011 0.02953 -0.00548 0.02405 -0.45726 D90 -2.56067 0.00003 0.03047 -0.00604 0.02448 -2.53619 D91 -0.47130 0.00020 0.02781 -0.00147 0.02635 -0.44495 D92 1.60916 0.00007 0.03198 -0.00660 0.02541 1.63457 D93 0.84757 -0.00024 -0.01067 0.00664 -0.00409 0.84347 D94 -1.14751 0.00016 -0.01169 0.00720 -0.00443 -1.15195 D95 2.99331 0.00039 -0.01677 0.01240 -0.00436 2.98895 Item Value Threshold Converged? Maximum Force 0.002520 0.000450 NO RMS Force 0.000635 0.000300 NO Maximum Displacement 0.221124 0.001800 NO RMS Displacement 0.061434 0.001200 NO Predicted change in Energy=-4.500545D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.270038 -0.924449 0.131670 2 8 0 0.292485 -0.306348 1.622776 3 6 0 1.432264 -0.368197 2.489292 4 6 0 0.976342 -0.036147 3.908339 5 8 0 -0.034921 -0.931838 4.418006 6 6 0 0.589948 -2.074293 4.972183 7 7 0 0.511348 -3.170960 3.982758 8 6 0 1.220961 -4.360914 3.948631 9 7 0 2.118537 -4.822489 4.830687 10 6 0 2.598576 -6.014151 4.458079 11 7 0 2.300889 -6.738812 3.368769 12 6 0 1.403664 -6.244039 2.497014 13 7 0 1.124691 -6.951554 1.373984 14 1 0 0.319808 -6.697625 0.820193 15 1 0 1.461887 -7.902493 1.325576 16 6 0 0.808342 -4.994065 2.771736 17 7 0 -0.140277 -4.236568 2.102687 18 6 0 -0.317353 -3.190333 2.883606 19 1 0 -0.982274 -2.364368 2.685308 20 1 0 3.337652 -6.456486 5.122741 21 6 0 2.043646 -1.661511 5.313882 22 6 0 2.092726 -0.156051 4.959005 23 8 0 1.847924 0.686254 6.072271 24 1 0 0.927852 0.544250 6.351189 25 1 0 3.072261 0.141397 4.575105 26 1 0 2.762897 -2.238696 4.730146 27 1 0 2.276077 -1.817604 6.369085 28 1 0 0.008477 -2.374331 5.848245 29 1 0 0.526467 0.960484 3.911272 30 1 0 1.895240 -1.357675 2.422155 31 1 0 2.170347 0.380802 2.174902 32 8 0 1.044634 -2.331861 0.225847 33 1 0 0.465519 -3.040739 0.591191 34 8 0 1.373458 -0.047474 -0.659527 35 1 0 0.975594 0.310813 -1.469764 36 8 0 -1.091001 -0.926385 -0.437681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.614295 0.000000 3 C 2.686739 1.433098 0.000000 4 C 3.943498 2.400931 1.527029 0.000000 5 O 4.297178 2.883010 2.488024 1.443841 0.000000 6 C 4.985484 3.799032 3.128100 2.331330 1.415195 7 N 4.464966 3.717986 3.306661 3.169986 2.345532 8 C 5.223288 4.765624 4.256302 4.331867 3.681863 9 N 6.379061 5.832725 5.078761 5.006436 4.465966 10 C 7.074246 6.777610 6.092060 6.218552 5.724230 11 N 6.957728 6.961233 6.489431 6.853560 6.346484 12 C 5.931104 6.103702 5.875916 6.380624 5.829170 13 N 6.212871 6.701733 6.684243 7.366670 6.844542 14 H 5.814301 6.441530 6.639661 7.371769 6.805468 15 H 7.179067 7.691375 7.623695 8.293722 7.771332 16 C 4.880727 4.853958 4.676292 5.089307 4.463518 17 N 3.876003 3.982992 4.193643 4.706459 4.036465 18 C 3.612812 3.206082 3.343814 3.559862 2.744987 19 H 3.187902 2.643753 3.138967 3.279115 2.439644 20 H 8.057573 7.703700 6.901653 6.947756 6.510963 21 C 5.526687 4.304335 3.166190 2.399270 2.378121 22 C 5.216875 3.793927 2.565287 1.537722 2.328392 23 O 6.354119 4.816913 3.757975 2.442155 2.983273 24 H 6.424345 4.846143 4.000155 2.511320 2.615905 25 H 5.360280 4.079691 2.701832 2.206576 3.291063 26 H 5.393289 4.415048 3.207924 2.952688 3.103722 27 H 6.612660 5.361528 4.226771 3.304266 3.151508 28 H 5.903372 4.712940 4.163449 3.188589 2.031810 29 H 4.231327 2.626181 2.146600 1.093467 2.037847 30 H 2.841705 2.076805 1.094495 2.190788 2.808964 31 H 3.080528 2.074460 1.097546 2.145763 3.408482 32 O 1.609247 2.572905 3.021492 4.340013 4.549693 33 H 2.174409 2.927627 3.417581 4.504662 4.398002 34 O 1.616358 2.538587 3.165656 4.585109 5.342937 35 H 2.142025 3.226659 4.042738 5.389283 6.101735 36 O 1.475328 2.558117 3.904563 4.894315 4.969208 6 7 8 9 10 6 C 0.000000 7 N 1.479128 0.000000 8 C 2.583500 1.385895 0.000000 9 N 3.147886 2.455521 1.340417 0.000000 10 C 4.452120 3.558958 2.211459 1.337660 0.000000 11 N 5.220728 4.038441 2.675235 2.417178 1.341770 12 C 4.916847 3.528098 2.384687 2.824514 2.307907 13 N 6.084461 4.634089 3.653696 4.179647 3.544390 14 H 6.219904 4.740872 4.007421 4.778664 4.346738 15 H 6.930075 5.509223 4.413757 4.712051 3.830205 16 C 3.662613 2.208730 1.398648 2.446493 2.662567 17 N 3.666425 2.257167 2.296941 3.589920 4.026038 18 C 2.535921 1.376683 2.207023 3.519747 4.353797 19 H 2.790309 2.136557 3.230546 4.501115 5.411665 20 H 5.174569 4.481321 3.201615 2.059487 1.087967 21 C 1.549318 2.529479 3.134884 3.198572 4.470550 22 C 2.436836 3.541679 4.411542 4.668273 5.901198 23 O 3.226967 4.585913 5.511518 5.653407 6.932858 24 H 2.978691 4.425577 5.469811 5.703643 7.027646 25 H 3.350944 4.228576 4.908216 5.061133 6.174855 26 H 2.192559 2.548956 2.737177 2.664825 3.788810 27 H 2.204599 3.261962 3.666100 3.379470 4.622440 28 H 1.093442 2.089866 3.004191 3.388400 4.678617 29 H 3.215499 4.132090 5.366656 6.068178 7.296449 30 H 2.952959 2.763808 3.435727 4.225614 5.130539 31 H 4.043505 4.316901 5.150856 5.842098 6.803800 32 O 4.775017 3.886239 4.243497 5.344253 5.821149 33 H 4.488050 3.394374 3.685913 4.886760 5.323901 34 O 6.036393 5.661290 6.313805 7.314257 7.955629 35 H 6.880126 6.486005 7.158508 8.206875 8.819215 36 O 5.780130 5.210174 6.031657 7.296332 7.966605 11 12 13 14 15 11 N 0.000000 12 C 1.345277 0.000000 13 N 2.325483 1.356319 0.000000 14 H 3.228254 2.047490 1.009456 0.000000 15 H 2.496542 2.031287 1.010113 1.735356 0.000000 16 C 2.372401 1.411494 2.426015 2.636153 3.313224 17 N 3.717994 2.563042 3.082580 2.813054 4.075516 18 C 4.436472 3.526538 4.301771 4.118828 5.272343 19 H 5.511991 4.558509 5.215472 4.893995 6.204323 20 H 2.056940 3.268010 4.381264 5.260937 4.475254 21 C 5.443218 5.417000 6.659718 6.966155 7.429327 22 C 6.775317 6.603015 7.743922 7.941360 8.579460 23 O 7.914904 7.810812 8.996282 9.189186 9.820729 24 H 7.988933 7.820609 8.999911 9.132710 9.843244 25 H 7.027626 6.919282 8.021855 8.273305 8.823656 26 H 4.724176 4.783008 6.013200 6.413927 6.735156 27 H 5.763748 5.945365 7.254941 7.644069 7.945172 28 H 5.518301 5.305840 6.497378 6.638457 7.288862 29 H 7.919725 7.394238 8.330430 8.261000 9.279720 30 H 5.478801 4.911598 5.743160 5.793387 6.650182 31 H 7.220199 6.676832 7.449720 7.440690 8.356809 32 O 5.556739 4.537867 4.760903 4.465256 5.693456 33 H 4.975868 3.843619 4.042493 3.666945 5.016844 34 O 7.865196 6.954285 7.201624 6.893784 8.102455 35 H 8.652458 7.673634 7.800713 7.402173 8.689580 36 O 7.731642 6.566066 6.670389 6.072877 7.634945 16 17 18 19 20 16 C 0.000000 17 N 1.386112 0.000000 18 C 2.129120 1.317497 0.000000 19 H 3.182622 2.133903 1.078731 0.000000 20 H 3.750108 5.113194 5.388928 6.430263 0.000000 21 C 4.369714 4.659637 3.717238 4.069349 4.970189 22 C 5.462616 5.458523 4.395752 4.416106 6.424339 23 O 6.651337 6.629081 5.466620 5.365430 7.357964 24 H 6.595430 6.484357 5.246120 5.054436 7.505100 25 H 5.894950 5.966559 5.044906 5.127324 6.625888 26 H 3.904832 4.395845 3.715274 4.268895 4.274837 27 H 5.018473 5.467385 4.556186 4.948335 4.919303 28 H 4.119187 4.185601 3.092105 3.314492 5.317307 29 H 6.069156 5.543003 4.358602 3.851484 8.023831 30 H 3.811415 3.540256 2.909834 3.059863 5.947402 31 H 5.576780 5.163750 4.409526 4.211353 7.536635 32 O 3.691167 2.924799 3.107356 3.187218 6.800738 33 H 2.947505 2.020301 2.427021 2.634180 6.360143 34 O 6.046626 5.241157 5.028936 4.701637 8.852577 35 H 6.794118 5.889504 5.734245 5.315493 9.738418 36 O 5.518504 4.279563 4.093279 3.439865 9.006291 21 22 23 24 25 21 C 0.000000 22 C 1.547500 0.000000 23 O 2.474967 1.417310 0.000000 24 H 2.680743 1.945644 0.971850 0.000000 25 H 2.203251 1.093317 2.009322 2.813406 0.000000 26 H 1.091427 2.199753 3.345715 3.706745 2.405116 27 H 1.091715 2.186939 2.557483 2.719630 2.773077 28 H 2.221614 3.171058 3.577839 3.101019 4.163717 29 H 3.338264 2.190334 2.547816 2.507499 2.755476 30 H 2.911430 2.813984 4.183686 4.471069 2.875376 31 H 3.747038 2.836452 3.922593 4.360261 2.575216 32 O 5.228335 5.313701 6.628345 6.767973 5.398548 33 H 5.166872 5.481516 6.770801 6.800255 5.726488 34 O 6.223816 5.665424 6.788267 7.049740 5.506630 35 H 7.144834 6.541790 7.601592 7.824581 6.400403 36 O 6.591426 6.312982 7.322387 7.233760 6.603100 26 27 28 29 30 26 H 0.000000 27 H 1.760804 0.000000 28 H 2.975797 2.392327 0.000000 29 H 3.988349 4.101189 3.891165 0.000000 30 H 2.618367 3.991845 4.041231 3.076503 0.000000 31 H 3.707041 4.736596 5.075223 2.460356 1.777392 32 O 4.821806 6.286516 5.717235 4.968943 2.548791 33 H 4.801267 6.177235 5.318797 5.199658 2.868664 34 O 5.981686 7.304072 7.044752 4.756635 3.389048 35 H 6.937819 8.226115 7.854843 5.438689 4.333202 36 O 6.578839 7.646146 6.543566 5.008979 4.157200 31 32 33 34 35 31 H 0.000000 32 O 3.524853 0.000000 33 H 4.137816 0.985575 0.000000 34 O 2.975305 2.471930 3.368722 0.000000 35 H 3.836134 3.140636 3.967445 0.971159 0.000000 36 O 4.378438 2.641320 2.819898 2.625883 2.620434 36 36 O 0.000000 Stoichiometry C10H14N5O6P Framework group C1[X(C10H14N5O6P)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.306111 -2.159820 0.106889 2 8 0 2.508674 -0.585594 -0.187612 3 6 0 2.051833 0.450294 0.691025 4 6 0 2.073413 1.772731 -0.072201 5 8 0 1.242846 1.775314 -1.253230 6 6 0 -0.085600 2.099679 -0.888822 7 7 0 -0.865231 0.844851 -0.815318 8 6 0 -2.100608 0.624420 -0.227135 9 7 0 -2.905657 1.508417 0.378804 10 6 0 -4.020344 0.922184 0.829511 11 7 0 -4.385742 -0.366378 0.749269 12 6 0 -3.551724 -1.231174 0.144032 13 7 0 -3.894958 -2.542302 0.091731 14 1 0 -3.386709 -3.159340 -0.524668 15 1 0 -4.841491 -2.787493 0.345276 16 6 0 -2.338529 -0.744374 -0.388416 17 7 0 -1.298133 -1.355671 -1.070469 18 6 0 -0.473740 -0.364822 -1.343221 19 1 0 0.467320 -0.456078 -1.862585 20 1 0 -4.726780 1.574693 1.338285 21 6 0 -0.002717 2.848717 0.464861 22 6 0 1.517386 2.958940 0.732990 23 8 0 2.072082 4.187220 0.294347 24 1 0 2.005974 4.209701 -0.674991 25 1 0 1.749690 2.895690 1.799468 26 1 0 -0.513519 2.292585 1.252903 27 1 0 -0.458833 3.839231 0.413065 28 1 0 -0.508091 2.707144 -1.693871 29 1 0 3.092528 1.964377 -0.419111 30 1 0 1.054055 0.203552 1.067158 31 1 0 2.734103 0.529474 1.547089 32 8 0 0.820279 -2.308771 0.706716 33 1 0 0.138788 -2.294788 -0.005136 34 8 0 3.177129 -2.410895 1.445135 35 1 0 3.788493 -3.150237 1.294277 36 8 0 2.659570 -2.983925 -1.064652 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3179703 0.2325737 0.1501816 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 696 primitive gaussians, 362 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2159.7823567115 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 7.55D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-13362/484768/Gau-2426.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999812 -0.001196 0.002728 -0.019177 Ang= -2.22 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1456.02908988 A.U. after 12 cycles NFock= 12 Conv=0.86D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.001877759 -0.002363513 -0.002940615 2 8 -0.001605431 -0.000812421 0.002760293 3 6 0.001625272 0.000740719 -0.001519417 4 6 0.000350313 0.001143877 -0.000155730 5 8 -0.001302872 -0.000242154 0.000510281 6 6 -0.000556914 0.000037549 0.000108708 7 7 -0.001749718 -0.001704415 0.001266175 8 6 0.001393569 0.000171114 -0.000354064 9 7 -0.000534693 0.000281425 0.000057130 10 6 0.000991462 0.000719805 -0.000630834 11 7 -0.000508748 -0.000119091 0.000075902 12 6 0.000464996 0.000292166 0.000130147 13 7 -0.000297107 -0.000252015 0.000061250 14 1 0.000189438 0.000004621 0.000019708 15 1 -0.000021085 0.000221467 0.000008719 16 6 0.000943972 -0.000264523 -0.001142510 17 7 -0.002902872 -0.001058926 0.002394527 18 6 0.002577412 0.001878348 -0.000586640 19 1 -0.000764455 0.000180366 -0.000394193 20 1 -0.000405843 -0.000219497 0.000270171 21 6 -0.000058735 -0.000555844 -0.000544459 22 6 -0.000101670 -0.000949893 -0.000842602 23 8 -0.000006686 0.000538394 0.000683395 24 1 0.000114328 -0.000284305 -0.000036054 25 1 0.000102117 0.000012269 0.000331297 26 1 0.000144682 -0.000270620 0.000077181 27 1 0.000075698 0.000071911 -0.000078133 28 1 0.000095075 0.000432720 0.000210895 29 1 -0.000136815 -0.000430973 0.000285317 30 1 0.000304608 0.000367801 0.000430167 31 1 -0.000147431 -0.000175827 -0.000397923 32 8 -0.002138004 0.003087369 -0.000572672 33 1 0.001582972 -0.001931193 0.000510978 34 8 -0.000095225 0.000640231 -0.000230698 35 1 0.000324683 -0.000129798 0.000052942 36 8 0.000175948 0.000942857 0.000181361 ------------------------------------------------------------------- Cartesian Forces: Max 0.003087369 RMS 0.000994213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004491061 RMS 0.000990754 Search for a local minimum. Step number 11 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 DE= -1.97D-04 DEPred=-4.50D-04 R= 4.38D-01 Trust test= 4.38D-01 RLast= 3.54D-01 DXMaxT set to 7.81D-01 ITU= 0 1 1 0 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00185 0.00399 0.00451 0.00690 0.01234 Eigenvalues --- 0.01415 0.01547 0.01991 0.02055 0.02120 Eigenvalues --- 0.02146 0.02193 0.02293 0.02321 0.02482 Eigenvalues --- 0.02590 0.02823 0.02864 0.02947 0.03097 Eigenvalues --- 0.03389 0.03922 0.04215 0.04662 0.04819 Eigenvalues --- 0.05059 0.05398 0.05710 0.05876 0.06123 Eigenvalues --- 0.06526 0.06870 0.07576 0.08250 0.08869 Eigenvalues --- 0.10071 0.11183 0.12080 0.13000 0.13607 Eigenvalues --- 0.14282 0.15077 0.15344 0.15990 0.16000 Eigenvalues --- 0.16001 0.16023 0.16292 0.16557 0.17421 Eigenvalues --- 0.17978 0.20523 0.21068 0.21304 0.21969 Eigenvalues --- 0.23171 0.23709 0.24866 0.24980 0.25021 Eigenvalues --- 0.25098 0.25436 0.26000 0.27445 0.28101 Eigenvalues --- 0.29729 0.32832 0.34150 0.34186 0.34241 Eigenvalues --- 0.34330 0.34352 0.34612 0.34754 0.35033 Eigenvalues --- 0.36368 0.36853 0.38102 0.38977 0.39728 Eigenvalues --- 0.40659 0.42721 0.43041 0.45204 0.45893 Eigenvalues --- 0.45994 0.46652 0.47192 0.48580 0.49647 Eigenvalues --- 0.51422 0.52797 0.52937 0.53081 0.53120 Eigenvalues --- 0.53501 0.54461 0.56688 0.57231 0.61363 Eigenvalues --- 0.86046 0.98943 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 RFO step: Lambda=-1.12658544D-03. DidBck=T Rises=F RFO-DIIS coefs: 0.26594 1.77970 -1.04564 Iteration 1 RMS(Cart)= 0.03197284 RMS(Int)= 0.00016212 Iteration 2 RMS(Cart)= 0.00026959 RMS(Int)= 0.00005248 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.05058 0.00265 -0.00440 0.00608 0.00168 3.05225 R2 3.04104 -0.00128 0.00089 -0.00207 -0.00119 3.03985 R3 3.05447 0.00052 -0.00037 -0.00025 -0.00062 3.05386 R4 2.78797 -0.00023 0.00049 -0.00041 0.00008 2.78804 R5 2.70816 0.00002 -0.00299 0.00254 -0.00045 2.70771 R6 2.88567 0.00209 -0.00340 0.00430 0.00090 2.88656 R7 2.06830 -0.00023 0.00011 -0.00028 -0.00017 2.06813 R8 2.07406 -0.00010 0.00052 -0.00045 0.00007 2.07413 R9 2.72846 0.00215 -0.00068 0.00191 0.00130 2.72976 R10 2.90587 -0.00005 -0.00168 0.00113 -0.00052 2.90535 R11 2.06635 -0.00034 0.00081 -0.00104 -0.00023 2.06613 R12 2.67433 0.00028 0.00003 0.00011 0.00014 2.67447 R13 2.79515 -0.00085 0.00244 -0.00190 0.00054 2.79568 R14 2.92779 0.00013 0.00075 -0.00050 0.00019 2.92798 R15 2.06631 -0.00000 -0.00011 -0.00002 -0.00014 2.06617 R16 2.61896 -0.00020 -0.00147 0.00179 0.00032 2.61928 R17 2.60155 -0.00057 -0.00019 -0.00046 -0.00064 2.60092 R18 2.53302 -0.00054 0.00006 -0.00002 0.00005 2.53307 R19 2.64306 0.00009 0.00098 -0.00073 0.00027 2.64333 R20 2.52781 -0.00011 0.00002 -0.00007 -0.00006 2.52775 R21 2.53558 0.00011 0.00001 -0.00004 -0.00005 2.53553 R22 2.05596 -0.00002 -0.00002 0.00001 -0.00002 2.05594 R23 2.54221 -0.00014 0.00028 -0.00037 -0.00010 2.54211 R24 2.56307 -0.00003 0.00015 -0.00061 -0.00046 2.56261 R25 2.66734 -0.00027 0.00031 -0.00019 0.00013 2.66747 R26 1.90759 -0.00016 -0.00002 -0.00015 -0.00017 1.90742 R27 1.90884 -0.00022 0.00035 -0.00056 -0.00021 1.90863 R28 2.61937 0.00045 -0.00135 0.00134 -0.00002 2.61935 R29 2.48971 -0.00031 -0.00032 0.00060 0.00029 2.49000 R30 2.03851 0.00068 -0.00332 0.00373 0.00041 2.03892 R31 2.92435 -0.00005 0.00435 -0.00426 0.00007 2.92442 R32 2.06250 0.00020 0.00002 -0.00021 -0.00019 2.06231 R33 2.06304 -0.00007 0.00031 -0.00033 -0.00002 2.06302 R34 2.67833 0.00064 -0.00248 0.00364 0.00115 2.67948 R35 2.06607 -0.00002 -0.00004 -0.00009 -0.00013 2.06594 R36 1.83653 -0.00008 0.00032 -0.00038 -0.00005 1.83648 R37 1.86247 0.00065 -0.00056 0.00108 0.00052 1.86299 R38 1.83522 -0.00023 0.00010 -0.00029 -0.00019 1.83504 A1 1.84847 0.00074 -0.00436 0.00497 0.00060 1.84907 A2 1.80792 -0.00042 0.00044 -0.00091 -0.00045 1.80747 A3 1.94958 -0.00057 0.00264 -0.00366 -0.00102 1.94857 A4 1.74626 -0.00110 -0.00180 0.00121 -0.00058 1.74568 A5 2.05498 0.00146 -0.00004 0.00162 0.00157 2.05656 A6 2.02816 -0.00025 0.00232 -0.00254 -0.00022 2.02794 A7 2.15680 -0.00275 -0.00382 0.00195 -0.00187 2.15493 A8 1.89130 0.00293 -0.00015 0.00118 0.00103 1.89233 A9 1.91596 -0.00116 -0.01234 0.01188 -0.00044 1.91552 A10 1.90942 -0.00066 0.00808 -0.00675 0.00133 1.91076 A11 1.96047 0.00043 0.00019 -0.00112 -0.00091 1.95955 A12 1.89503 -0.00179 0.00269 -0.00278 -0.00010 1.89493 A13 1.89117 0.00019 0.00195 -0.00281 -0.00084 1.89032 A14 1.98477 0.00419 0.00182 0.00002 0.00188 1.98665 A15 1.98365 -0.00307 -0.00142 -0.00062 -0.00201 1.98164 A16 1.90025 -0.00019 -0.00387 0.00517 0.00130 1.90154 A17 1.79151 -0.00089 -0.00037 -0.00114 -0.00159 1.78993 A18 1.85075 -0.00130 0.00195 -0.00377 -0.00180 1.84894 A19 1.94758 0.00144 0.00252 -0.00033 0.00217 1.94974 A20 1.90686 0.00026 0.00710 -0.00784 -0.00096 1.90590 A21 1.88928 -0.00062 0.00091 -0.00340 -0.00242 1.88686 A22 1.86040 -0.00008 -0.00470 0.00422 -0.00064 1.85977 A23 1.87596 0.00061 -0.00023 -0.00016 -0.00033 1.87563 A24 1.97678 0.00162 0.00872 -0.00696 0.00182 1.97860 A25 1.87993 -0.00081 -0.00413 0.00505 0.00088 1.88081 A26 1.97726 -0.00074 -0.00089 0.00121 0.00040 1.97766 A27 2.24704 0.00012 0.00136 0.00162 0.00282 2.24986 A28 2.18523 -0.00071 0.00292 -0.00592 -0.00316 2.18207 A29 1.85092 0.00060 -0.00388 0.00430 0.00034 1.85126 A30 2.24251 -0.00031 -0.00163 0.00220 0.00050 2.24301 A31 1.83211 -0.00015 0.00170 -0.00191 -0.00022 1.83190 A32 2.20853 0.00045 -0.00005 -0.00021 -0.00028 2.20825 A33 1.94311 -0.00026 -0.00020 0.00026 0.00006 1.94317 A34 2.24934 -0.00002 0.00033 -0.00022 0.00026 2.24959 A35 2.02173 -0.00001 -0.00032 -0.00002 -0.00014 2.02159 A36 2.01209 0.00003 -0.00017 -0.00012 -0.00009 2.01200 A37 2.06624 0.00009 0.00010 -0.00024 -0.00018 2.06605 A38 2.07360 0.00005 -0.00041 0.00055 0.00014 2.07373 A39 2.07244 -0.00005 -0.00030 0.00036 0.00006 2.07251 A40 2.13691 0.00001 0.00078 -0.00096 -0.00019 2.13672 A41 2.07948 0.00006 -0.00027 0.00073 0.00039 2.07987 A42 2.05116 -0.00003 -0.00013 0.00086 0.00066 2.05182 A43 2.06768 0.00001 -0.00035 0.00133 0.00090 2.06859 A44 2.02665 -0.00021 0.00006 -0.00000 0.00010 2.02675 A45 1.93977 -0.00041 0.00083 -0.00081 0.00004 1.93981 A46 2.31673 0.00062 -0.00105 0.00090 -0.00015 2.31657 A47 1.81301 0.00040 -0.00323 0.00326 0.00008 1.81310 A48 1.98614 -0.00032 0.00517 -0.00507 0.00017 1.98631 A49 2.10253 0.00072 -0.00537 0.00636 0.00098 2.10351 A50 2.19189 -0.00028 0.00077 -0.00154 -0.00078 2.19111 A51 1.81149 -0.00001 0.00346 -0.00343 -0.00026 1.81122 A52 1.93850 0.00054 -0.00326 0.00481 0.00157 1.94007 A53 1.95502 -0.00051 -0.00088 0.00001 -0.00073 1.95429 A54 1.95079 0.00062 -0.00137 0.00294 0.00168 1.95247 A55 1.93264 -0.00056 0.00080 -0.00241 -0.00154 1.93109 A56 1.87657 -0.00007 0.00119 -0.00181 -0.00067 1.87590 A57 1.78188 0.00055 0.00227 -0.00270 -0.00055 1.78133 A58 1.94437 0.00061 -0.00493 0.00505 0.00012 1.94450 A59 1.97068 -0.00060 -0.00257 0.00328 0.00078 1.97147 A60 1.97420 -0.00122 0.00157 -0.00195 -0.00034 1.97386 A61 1.95369 0.00058 0.00211 -0.00185 0.00030 1.95399 A62 1.84302 0.00005 0.00136 -0.00161 -0.00029 1.84273 A63 1.87771 -0.00037 0.00197 -0.00293 -0.00096 1.87674 A64 1.94755 0.00449 -0.00391 0.00933 0.00542 1.95297 A65 1.90591 0.00039 -0.00330 0.00406 0.00077 1.90668 D1 0.71016 -0.00204 -0.02497 0.01870 -0.00628 0.70388 D2 -1.11914 -0.00093 -0.02177 0.01609 -0.00568 -1.12482 D3 2.96819 -0.00001 -0.02648 0.02196 -0.00452 2.96368 D4 1.39126 0.00023 -0.00795 -0.00756 -0.01549 1.37577 D5 -3.01790 -0.00041 -0.00925 -0.00674 -0.01601 -3.03391 D6 -0.80365 -0.00071 -0.00773 -0.00806 -0.01579 -0.81943 D7 -2.22393 0.00040 -0.00030 -0.00228 -0.00257 -2.22650 D8 2.15295 0.00008 0.00481 -0.00771 -0.00290 2.15005 D9 -0.07917 -0.00078 0.00482 -0.00914 -0.00432 -0.08350 D10 -2.87717 -0.00344 0.00816 -0.01173 -0.00355 -2.88072 D11 -0.73034 -0.00175 0.00057 -0.00487 -0.00429 -0.73463 D12 1.34276 -0.00261 0.00050 -0.00525 -0.00478 1.33797 D13 1.03505 0.00025 -0.02902 0.01436 -0.01464 1.02041 D14 3.07656 -0.00010 -0.02921 0.01244 -0.01681 3.05975 D15 -1.02411 -0.00059 -0.03000 0.01557 -0.01442 -1.03853 D16 -1.08461 -0.00057 -0.01357 -0.00065 -0.01420 -1.09881 D17 0.95690 -0.00093 -0.01376 -0.00257 -0.01637 0.94053 D18 3.13941 -0.00141 -0.01455 0.00055 -0.01398 3.12543 D19 3.10744 0.00012 -0.01793 0.00539 -0.01251 3.09493 D20 -1.13424 -0.00024 -0.01812 0.00348 -0.01468 -1.14892 D21 1.04828 -0.00072 -0.01890 0.00660 -0.01229 1.03598 D22 1.48261 -0.00163 0.00287 -0.01035 -0.00748 1.47513 D23 -0.66783 0.00039 0.00385 -0.00883 -0.00499 -0.67283 D24 -2.71309 -0.00030 0.00045 -0.00645 -0.00599 -2.71908 D25 -1.48917 -0.00248 -0.01246 0.01661 0.00413 -1.48504 D26 2.68199 -0.00166 -0.01325 0.01803 0.00479 2.68678 D27 0.61145 -0.00174 -0.00981 0.01436 0.00454 0.61599 D28 0.66202 0.00036 -0.01127 0.01553 0.00425 0.66627 D29 -1.45000 0.00118 -0.01206 0.01695 0.00491 -1.44509 D30 2.76264 0.00109 -0.00861 0.01328 0.00466 2.76730 D31 2.63706 -0.00101 -0.00821 0.01044 0.00223 2.63929 D32 0.52504 -0.00020 -0.00900 0.01187 0.00289 0.52792 D33 -1.54550 -0.00028 -0.00555 0.00820 0.00264 -1.54287 D34 -1.74769 -0.00237 -0.00563 0.00875 0.00310 -1.74459 D35 0.38425 -0.00084 0.00257 0.00098 0.00355 0.38779 D36 2.50940 -0.00142 -0.00116 0.00466 0.00348 2.51288 D37 2.87023 -0.00075 0.01710 -0.04154 -0.02456 2.84567 D38 -0.27145 -0.00074 0.00630 -0.02766 -0.02141 -0.29286 D39 0.81124 -0.00121 0.01706 -0.04035 -0.02326 0.78798 D40 -2.33044 -0.00120 0.00626 -0.02647 -0.02011 -2.35055 D41 -1.38944 -0.00078 0.01511 -0.04085 -0.02574 -1.41519 D42 1.75206 -0.00076 0.00432 -0.02697 -0.02259 1.72947 D43 0.05705 0.00105 -0.00790 0.00713 -0.00073 0.05632 D44 -2.04178 0.00004 -0.00662 0.00320 -0.00336 -2.04515 D45 2.14270 0.00011 -0.00528 0.00218 -0.00310 2.13961 D46 2.13277 0.00117 -0.00477 0.00168 -0.00308 2.12969 D47 0.03394 0.00017 -0.00349 -0.00224 -0.00572 0.02822 D48 -2.06476 0.00023 -0.00215 -0.00326 -0.00545 -2.07022 D49 -2.00256 0.00077 -0.00410 0.00392 -0.00013 -2.00269 D50 2.18179 -0.00023 -0.00282 -0.00001 -0.00277 2.17902 D51 0.08309 -0.00017 -0.00148 -0.00103 -0.00251 0.08059 D52 0.04237 -0.00049 -0.01180 0.01276 0.00092 0.04329 D53 -3.09096 -0.00066 -0.00258 0.00293 0.00030 -3.09066 D54 -3.09915 -0.00050 -0.00274 0.00096 -0.00176 -3.10091 D55 0.05071 -0.00067 0.00648 -0.00887 -0.00239 0.04832 D56 3.06618 0.00149 0.01538 -0.01243 0.00297 3.06916 D57 -0.00191 -0.00015 0.00665 -0.00898 -0.00230 -0.00421 D58 -0.07548 0.00150 0.00674 -0.00117 0.00553 -0.06995 D59 3.13961 -0.00014 -0.00200 0.00228 0.00025 3.13986 D60 -3.13886 0.00004 0.02038 -0.01943 0.00093 -3.13792 D61 -0.00721 0.00024 0.00930 -0.00762 0.00169 -0.00552 D62 3.13415 0.00014 -0.00501 0.00544 0.00042 3.13456 D63 -0.01471 -0.00025 -0.01738 0.01625 -0.00114 -0.01585 D64 0.00061 -0.00002 0.00395 -0.00415 -0.00020 0.00041 D65 3.13494 -0.00041 -0.00842 0.00666 -0.00175 3.13318 D66 0.00600 -0.00041 -0.02507 0.02228 -0.00280 0.00321 D67 3.13849 0.00046 0.03063 -0.02757 0.00307 3.14156 D68 0.00223 0.00033 0.02548 -0.02326 0.00223 0.00446 D69 -3.13029 -0.00053 -0.02998 0.02635 -0.00362 -3.13391 D70 3.10921 0.00010 -0.00448 0.00497 0.00050 3.10971 D71 -0.00953 -0.00004 -0.00796 0.00766 -0.00029 -0.00982 D72 2.91143 0.00001 -0.00285 0.00533 0.00250 2.91393 D73 0.20686 -0.00011 -0.00038 -0.00211 -0.00250 0.20436 D74 -0.25390 0.00015 0.00076 0.00255 0.00332 -0.25058 D75 -2.95847 0.00004 0.00322 -0.00488 -0.00167 -2.96014 D76 0.00819 -0.00009 -0.00474 0.00417 -0.00057 0.00761 D77 -3.12418 0.00042 0.01093 -0.00954 0.00140 -3.12278 D78 -3.10968 -0.00024 -0.00834 0.00694 -0.00140 -3.11108 D79 0.04114 0.00027 0.00732 -0.00677 0.00057 0.04171 D80 -0.02888 0.00111 0.02105 -0.01676 0.00431 -0.02456 D81 3.10383 0.00062 0.00596 -0.00356 0.00241 3.10625 D82 0.06430 -0.00161 -0.01688 0.01080 -0.00604 0.05826 D83 3.12798 0.00017 -0.00788 0.00752 -0.00036 3.12762 D84 -0.43532 -0.00125 0.01019 -0.01269 -0.00241 -0.43773 D85 1.65591 -0.00077 0.00648 -0.00928 -0.00277 1.65315 D86 -2.54775 -0.00115 0.01084 -0.01404 -0.00316 -2.55091 D87 1.65517 -0.00029 0.00764 -0.00750 0.00017 1.65533 D88 -2.53678 0.00018 0.00393 -0.00409 -0.00019 -2.53698 D89 -0.45726 -0.00019 0.00828 -0.00886 -0.00058 -0.45785 D90 -2.53619 -0.00035 0.00879 -0.00947 -0.00061 -2.53680 D91 -0.44495 0.00012 0.00508 -0.00607 -0.00097 -0.44592 D92 1.63457 -0.00025 0.00943 -0.01083 -0.00136 1.63321 D93 0.84347 0.00035 -0.00637 0.00891 0.00248 0.84596 D94 -1.15195 0.00003 -0.00701 0.01025 0.00330 -1.14865 D95 2.98895 0.00001 -0.01152 0.01485 0.00333 2.99228 Item Value Threshold Converged? Maximum Force 0.004491 0.000450 NO RMS Force 0.000991 0.000300 NO Maximum Displacement 0.141516 0.001800 NO RMS Displacement 0.032016 0.001200 NO Predicted change in Energy=-2.872285D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.294808 -0.970089 0.139475 2 8 0 0.301923 -0.337763 1.625723 3 6 0 1.439744 -0.377047 2.495727 4 6 0 0.977603 -0.034006 3.910654 5 8 0 -0.039072 -0.922554 4.423994 6 6 0 0.580651 -2.066676 4.980691 7 7 0 0.497241 -3.162546 3.990353 8 6 0 1.218008 -4.345312 3.938006 9 7 0 2.136083 -4.802246 4.801220 10 6 0 2.621583 -5.986827 4.413532 11 7 0 2.309920 -6.710359 3.327417 12 6 0 1.391508 -6.220842 2.475055 13 7 0 1.097076 -6.926800 1.355289 14 1 0 0.280659 -6.677143 0.816819 15 1 0 1.443337 -7.873692 1.295276 16 6 0 0.789582 -4.977682 2.766183 17 7 0 -0.179895 -4.227609 2.119051 18 6 0 -0.349364 -3.183990 2.905397 19 1 0 -1.025839 -2.363721 2.721905 20 1 0 3.374871 -6.426228 5.064020 21 6 0 2.035258 -1.657964 5.323869 22 6 0 2.089540 -0.153432 4.965678 23 8 0 1.841923 0.692058 6.076682 24 1 0 0.921164 0.549954 6.353180 25 1 0 3.071371 0.141093 4.585608 26 1 0 2.754808 -2.239777 4.745305 27 1 0 2.263979 -1.810572 6.380381 28 1 0 -0.003493 -2.363051 5.856132 29 1 0 0.529968 0.963495 3.905923 30 1 0 1.913033 -1.362321 2.441363 31 1 0 2.171798 0.375254 2.175061 32 8 0 1.096367 -2.360626 0.247025 33 1 0 0.538827 -3.077696 0.630249 34 8 0 1.382952 -0.079130 -0.656573 35 1 0 0.981773 0.262660 -1.472166 36 8 0 -1.064968 -1.001272 -0.432144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.615183 0.000000 3 C 2.685982 1.432860 0.000000 4 C 3.945155 2.402025 1.527504 0.000000 5 O 4.297771 2.878989 2.490520 1.444529 0.000000 6 C 4.972080 3.784527 3.125369 2.331159 1.415268 7 N 4.435888 3.689041 3.298670 3.166207 2.343767 8 C 5.164616 4.716599 4.228056 4.318090 3.678546 9 N 6.309326 5.777503 5.038112 4.987114 4.463811 10 C 6.989213 6.713019 6.045192 6.196099 5.720669 11 N 6.868359 6.894766 6.446685 6.832929 6.341839 12 C 5.850479 6.043111 5.844031 6.364685 5.823811 13 N 6.132230 6.642350 6.657123 7.352195 6.838037 14 H 5.747126 6.390815 6.622192 7.361305 6.799208 15 H 7.093288 7.629039 7.592152 8.277547 7.765612 16 C 4.817178 4.802844 4.654214 5.077904 4.458595 17 N 3.841289 3.950496 4.194275 4.704886 4.031870 18 C 3.600921 3.187906 3.353754 3.562834 2.741625 19 H 3.217959 2.658773 3.174450 3.294613 2.438806 20 H 7.969152 7.637690 6.850798 6.923702 6.508077 21 C 5.511830 4.292280 3.161292 2.398552 2.377698 22 C 5.213466 3.792737 2.563766 1.537446 2.327221 23 O 6.356628 4.821117 3.758719 2.442518 2.979345 24 H 6.427517 4.849778 4.001024 2.511996 2.609998 25 H 5.358369 4.081674 2.701532 2.206827 3.291249 26 H 5.373767 4.400692 3.203085 2.953054 3.105492 27 H 6.597950 5.350290 4.221953 3.303105 3.149614 28 H 5.891476 4.700152 4.161666 3.189339 2.031579 29 H 4.240303 2.635259 2.147882 1.093346 2.037004 30 H 2.840983 2.076213 1.094405 2.190495 2.816902 31 H 3.078417 2.075235 1.097582 2.146131 3.410272 32 O 1.608620 2.573698 3.018138 4.341595 4.561178 33 H 2.177708 2.924778 3.403700 4.496403 4.401262 34 O 1.616032 2.538580 3.166856 4.585401 5.342816 35 H 2.142190 3.227943 4.045138 5.390990 6.100128 36 O 1.475368 2.558017 3.903290 4.895671 4.963943 6 7 8 9 10 6 C 0.000000 7 N 1.479412 0.000000 8 C 2.585652 1.386066 0.000000 9 N 3.151971 2.455998 1.340444 0.000000 10 C 4.455856 3.559279 2.211497 1.337626 0.000000 11 N 5.223741 4.038844 2.675544 2.417272 1.341743 12 C 4.918617 3.528316 2.384941 2.824509 2.307713 13 N 6.085313 4.633893 3.653646 4.179438 3.544082 14 H 6.219665 4.740317 4.007227 4.778419 4.346585 15 H 6.931662 5.509394 4.414097 4.712251 3.830409 16 C 3.663558 2.208795 1.398789 2.446471 2.662397 17 N 3.665657 2.257131 2.297081 3.589985 4.025887 18 C 2.533805 1.376347 2.207171 3.519993 4.353951 19 H 2.787680 2.137020 3.231168 4.501967 5.412225 20 H 5.178832 4.481644 3.201590 2.059363 1.087958 21 C 1.549418 2.531309 3.132148 3.189018 4.462235 22 C 2.436693 3.541390 4.403127 4.651955 5.883573 23 O 3.225309 4.584639 5.508022 5.648072 6.926864 24 H 2.974295 4.421009 5.466700 5.703565 7.027316 25 H 3.351719 4.230190 4.897159 5.035658 6.146814 26 H 2.193702 2.553050 2.728876 2.636702 3.764068 27 H 2.204157 3.265185 3.672078 3.385295 4.630063 28 H 1.093370 2.090708 3.016725 3.411788 4.701475 29 H 3.215530 4.127035 5.353303 6.051854 7.275953 30 H 2.952888 2.764896 3.408993 4.177531 5.077160 31 H 4.045532 4.314563 5.128492 5.805558 6.759374 32 O 4.770740 3.874858 4.192506 5.270978 5.730218 33 H 4.466572 3.361432 3.606853 4.787724 5.207124 34 O 6.030985 5.646756 6.271975 7.256896 7.882960 35 H 6.872123 6.465750 7.110497 8.145003 8.739937 36 O 5.756903 5.164308 5.957582 7.216802 7.869370 11 12 13 14 15 11 N 0.000000 12 C 1.345224 0.000000 13 N 2.325323 1.356076 0.000000 14 H 3.228329 2.047423 1.009364 0.000000 15 H 2.496779 2.031373 1.010001 1.735648 0.000000 16 C 2.372463 1.411565 2.425744 2.635752 3.313281 17 N 3.717980 2.563011 3.082146 2.812141 4.075219 18 C 4.436797 3.526798 4.301587 4.118398 5.272530 19 H 5.512458 4.558715 5.214988 4.893046 6.204182 20 H 2.056852 3.267821 4.381051 5.260781 4.475422 21 C 5.439480 5.417565 6.662615 6.970241 7.430692 22 C 6.762082 6.595750 7.739406 7.940018 8.572738 23 O 7.910326 7.807867 8.994073 9.187428 9.817982 24 H 7.987241 7.816953 8.995094 9.126471 9.839352 25 H 7.007513 6.910180 8.017974 8.275275 8.815528 26 H 4.711097 4.781371 6.017348 6.422199 6.735254 27 H 5.773266 5.955103 7.265604 7.653122 7.955699 28 H 5.535825 5.316038 6.503587 6.639789 7.298073 29 H 7.898792 7.375929 8.311684 8.245245 9.259891 30 H 5.435450 4.886549 5.727894 5.792333 6.628128 31 H 7.180036 6.648860 7.426106 7.426812 8.327652 32 O 5.466416 4.466822 4.698744 4.429713 5.622554 33 H 4.858778 3.742959 3.956378 3.613513 4.925644 34 O 7.791319 6.894041 7.142822 6.849796 8.035456 35 H 8.568720 7.601595 7.726327 7.341109 8.606509 36 O 7.623505 6.459875 6.556007 5.965411 7.517029 16 17 18 19 20 16 C 0.000000 17 N 1.386101 0.000000 18 C 2.129299 1.317649 0.000000 19 H 3.182846 2.133807 1.078947 0.000000 20 H 3.749941 5.113035 5.389035 6.430841 0.000000 21 C 4.371955 4.666994 3.723464 4.079046 4.959680 22 C 5.459035 5.463747 4.401964 4.430065 6.403883 23 O 6.649270 6.629760 5.466492 5.368088 7.351559 24 H 6.590799 6.478061 5.238682 5.046432 7.506646 25 H 5.892260 5.978309 5.057738 5.151175 6.591714 26 H 3.908346 4.411481 3.729971 4.289848 4.244106 27 H 5.026615 5.474807 4.559753 4.951092 4.926578 28 H 4.124688 4.180127 3.082272 3.296751 5.343238 29 H 6.055080 5.535736 4.356134 3.859119 8.002666 30 H 3.799801 3.562879 2.941470 3.117447 5.887143 31 H 5.560025 5.169134 4.422428 4.245692 7.486897 32 O 3.645443 2.935805 3.136081 3.260183 6.702547 33 H 2.869676 2.013801 2.444684 2.707945 6.238120 34 O 6.005261 5.230340 5.032763 4.736638 8.773744 35 H 6.742531 5.865904 5.728383 5.340282 9.653490 36 O 5.429593 4.207279 4.051607 3.435960 8.907869 21 22 23 24 25 21 C 0.000000 22 C 1.547535 0.000000 23 O 2.475220 1.417920 0.000000 24 H 2.678729 1.945511 0.971823 0.000000 25 H 2.203444 1.093248 2.009580 2.813337 0.000000 26 H 1.091327 2.200904 3.346876 3.705416 2.407126 27 H 1.091705 2.185846 2.556076 2.715875 2.771658 28 H 2.221926 3.171137 3.576017 3.096393 4.164103 29 H 3.338939 2.191545 2.550902 2.512591 2.756274 30 H 2.900205 2.804414 4.176252 4.465749 2.863527 31 H 3.750681 2.841447 3.928337 4.364777 2.583563 32 O 5.210527 5.303186 6.622661 6.766631 5.383543 33 H 5.126891 5.454538 6.750759 6.786602 5.693790 34 O 6.219639 5.666965 6.792799 7.053058 5.511780 35 H 7.140358 6.545694 7.609819 7.830852 6.409198 36 O 6.570717 6.309218 7.326814 7.238207 6.602433 26 27 28 29 30 26 H 0.000000 27 H 1.760285 0.000000 28 H 2.976131 2.391966 0.000000 29 H 3.989414 4.101851 3.892789 0.000000 30 H 2.605123 3.979944 4.041680 3.076885 0.000000 31 H 3.712740 4.740363 5.077449 2.457135 1.776807 32 O 4.795785 6.267689 5.715923 4.975753 2.545324 33 H 4.748302 6.135615 5.302328 5.202052 2.847997 34 O 5.977514 7.300193 7.039449 4.757207 3.394815 35 H 6.932733 8.222216 7.846595 5.442346 4.338607 36 O 6.552141 7.625440 6.521010 5.022246 4.154020 31 32 33 34 35 31 H 0.000000 32 O 3.515525 0.000000 33 H 4.120183 0.985850 0.000000 34 O 2.974373 2.470596 3.370439 0.000000 35 H 3.838112 3.138531 3.971691 0.971059 0.000000 36 O 4.378241 2.642059 2.830613 2.625457 2.620747 36 36 O 0.000000 Stoichiometry C10H14N5O6P Framework group C1[X(C10H14N5O6P)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.195660 -2.225451 0.114852 2 8 0 2.461691 -0.661282 -0.187503 3 6 0 2.057614 0.393759 0.693802 4 6 0 2.130324 1.714850 -0.069545 5 8 0 1.306186 1.749733 -1.255397 6 6 0 -0.013222 2.113122 -0.894708 7 7 0 -0.828017 0.880075 -0.828647 8 6 0 -2.059506 0.681752 -0.224262 9 7 0 -2.831743 1.575318 0.409757 10 6 0 -3.953539 1.009884 0.869212 11 7 0 -4.354678 -0.266741 0.771270 12 6 0 -3.553534 -1.141765 0.137133 13 7 0 -3.932554 -2.441832 0.065638 14 1 0 -3.449220 -3.061004 -0.568263 15 1 0 -4.880535 -2.667509 0.331167 16 6 0 -2.336161 -0.677329 -0.405839 17 7 0 -1.323973 -1.302972 -1.116699 18 6 0 -0.475606 -0.330135 -1.381393 19 1 0 0.454772 -0.437747 -1.917064 20 1 0 -4.635939 1.672027 1.397936 21 6 0 0.088424 2.855870 0.461275 22 6 0 1.610425 2.917898 0.734273 23 8 0 2.205017 4.128561 0.296947 24 1 0 2.139480 4.153431 -0.672345 25 1 0 1.837477 2.847950 1.801393 26 1 0 -0.443784 2.316538 1.246686 27 1 0 -0.334534 3.860963 0.409179 28 1 0 -0.414008 2.735036 -1.699724 29 1 0 3.156701 1.870692 -0.412576 30 1 0 1.052822 0.190954 1.077188 31 1 0 2.748040 0.443740 1.545566 32 8 0 0.715707 -2.309265 0.739650 33 1 0 0.019282 -2.253553 0.044100 34 8 0 3.076593 -2.510521 1.439333 35 1 0 3.651480 -3.277237 1.282462 36 8 0 2.495870 -3.065585 -1.060204 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3160707 0.2363854 0.1518477 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 696 primitive gaussians, 362 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2163.4575459017 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 7.55D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-13362/484768/Gau-2426.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999881 -0.001004 -0.000108 0.015420 Ang= -1.77 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1456.02927558 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.001190283 -0.002321132 -0.002379071 2 8 -0.001334470 -0.000860043 0.002430788 3 6 0.001295834 0.000499553 -0.001318505 4 6 0.000152800 0.001070172 -0.000088174 5 8 -0.001063192 0.000035338 0.000471801 6 6 -0.000435607 0.000206484 -0.000284304 7 7 -0.001286275 -0.001609120 0.001386192 8 6 0.001388948 -0.000083931 -0.000353218 9 7 -0.000402714 0.000335513 -0.000056917 10 6 0.000610625 0.000390100 -0.000327869 11 7 -0.000362500 -0.000011393 0.000040299 12 6 0.000392045 0.000306725 0.000187577 13 7 -0.000261262 -0.000177009 0.000013199 14 1 0.000086815 -0.000024914 -0.000026385 15 1 -0.000001783 0.000148265 -0.000013765 16 6 0.000912974 -0.000391093 -0.000261059 17 7 -0.001556171 -0.001115391 0.001573393 18 6 0.001574928 0.001936694 -0.000748969 19 1 -0.000479072 0.000070251 -0.000596577 20 1 -0.000244228 -0.000130901 0.000172770 21 6 -0.000062926 -0.000585427 -0.000352198 22 6 -0.000156352 -0.000660362 -0.000584507 23 8 0.000072185 0.000274551 0.000381929 24 1 0.000060020 -0.000234211 -0.000037069 25 1 0.000125794 -0.000003201 0.000269985 26 1 0.000085643 -0.000225356 0.000053600 27 1 0.000080199 0.000014088 -0.000039700 28 1 0.000076943 0.000376854 0.000210600 29 1 -0.000037253 -0.000342168 0.000303641 30 1 0.000318312 0.000288092 0.000412429 31 1 -0.000189204 -0.000135966 -0.000339775 32 8 -0.001159963 0.002286084 -0.000072810 33 1 -0.000072614 -0.000840541 0.000151702 34 8 0.000133902 0.000629559 -0.000313506 35 1 0.000245870 -0.000102716 0.000021285 36 8 0.000301469 0.000986551 0.000113188 ------------------------------------------------------------------- Cartesian Forces: Max 0.002430788 RMS 0.000766126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002180935 RMS 0.000623812 Search for a local minimum. Step number 12 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 DE= -1.86D-04 DEPred=-2.87D-04 R= 6.47D-01 TightC=F SS= 1.41D+00 RLast= 8.22D-02 DXNew= 1.3130D+00 2.4673D-01 Trust test= 6.47D-01 RLast= 8.22D-02 DXMaxT set to 7.81D-01 ITU= 1 0 1 1 0 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00290 0.00379 0.00543 0.01016 0.01302 Eigenvalues --- 0.01402 0.01571 0.01979 0.02054 0.02106 Eigenvalues --- 0.02147 0.02193 0.02295 0.02324 0.02482 Eigenvalues --- 0.02611 0.02824 0.02926 0.02978 0.03094 Eigenvalues --- 0.03389 0.03867 0.04249 0.04663 0.04824 Eigenvalues --- 0.05111 0.05409 0.05703 0.05944 0.06232 Eigenvalues --- 0.06715 0.06876 0.07586 0.08310 0.08918 Eigenvalues --- 0.10461 0.11184 0.12091 0.12997 0.13594 Eigenvalues --- 0.14431 0.15077 0.15589 0.15987 0.16000 Eigenvalues --- 0.16001 0.16022 0.16242 0.16526 0.17327 Eigenvalues --- 0.20142 0.20306 0.21077 0.21312 0.22342 Eigenvalues --- 0.23184 0.24661 0.24875 0.24986 0.25038 Eigenvalues --- 0.25239 0.25496 0.27393 0.28056 0.29353 Eigenvalues --- 0.30027 0.34148 0.34179 0.34236 0.34274 Eigenvalues --- 0.34345 0.34354 0.34634 0.35032 0.35275 Eigenvalues --- 0.36357 0.37194 0.38539 0.39141 0.39788 Eigenvalues --- 0.42519 0.43003 0.44582 0.45216 0.45907 Eigenvalues --- 0.46028 0.46737 0.47617 0.49039 0.50277 Eigenvalues --- 0.52374 0.52919 0.53071 0.53107 0.53346 Eigenvalues --- 0.54441 0.56591 0.57230 0.58705 0.65164 Eigenvalues --- 0.86061 0.96948 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 RFO step: Lambda=-3.29223056D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.19794 -0.38493 0.57212 -0.38513 Iteration 1 RMS(Cart)= 0.00877640 RMS(Int)= 0.00004808 Iteration 2 RMS(Cart)= 0.00008452 RMS(Int)= 0.00002303 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002303 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.05225 0.00203 -0.00081 0.00393 0.00312 3.05537 R2 3.03985 -0.00186 -0.00010 -0.00184 -0.00195 3.03791 R3 3.05386 0.00069 -0.00056 -0.00002 -0.00058 3.05328 R4 2.78804 -0.00034 0.00027 -0.00023 0.00004 2.78808 R5 2.70771 0.00057 -0.00125 0.00144 0.00020 2.70791 R6 2.88656 0.00132 -0.00118 0.00185 0.00067 2.88724 R7 2.06813 -0.00014 0.00005 -0.00021 -0.00015 2.06797 R8 2.07413 -0.00012 0.00028 -0.00024 0.00004 2.07417 R9 2.72976 0.00165 0.00002 0.00215 0.00220 2.73197 R10 2.90535 0.00006 -0.00077 0.00024 -0.00052 2.90483 R11 2.06613 -0.00030 0.00031 -0.00058 -0.00028 2.06585 R12 2.67447 0.00115 0.00002 0.00113 0.00114 2.67561 R13 2.79568 -0.00042 0.00130 -0.00070 0.00061 2.79629 R14 2.92798 -0.00027 0.00039 -0.00069 -0.00033 2.92765 R15 2.06617 0.00003 -0.00017 0.00007 -0.00010 2.06607 R16 2.61928 0.00016 -0.00050 0.00040 -0.00008 2.61921 R17 2.60092 0.00005 -0.00063 -0.00020 -0.00081 2.60010 R18 2.53307 -0.00045 0.00007 -0.00008 -0.00001 2.53306 R19 2.64333 -0.00051 0.00043 -0.00009 0.00034 2.64367 R20 2.52775 -0.00009 0.00002 -0.00009 -0.00007 2.52768 R21 2.53553 0.00004 -0.00001 0.00006 0.00005 2.53557 R22 2.05594 -0.00001 -0.00001 0.00000 -0.00001 2.05593 R23 2.54211 -0.00013 0.00009 -0.00027 -0.00019 2.54192 R24 2.56261 0.00009 -0.00005 0.00004 -0.00001 2.56260 R25 2.66747 -0.00027 0.00025 -0.00010 0.00015 2.66763 R26 1.90742 -0.00006 0.00000 -0.00006 -0.00006 1.90736 R27 1.90863 -0.00014 0.00012 -0.00025 -0.00013 1.90850 R28 2.61935 0.00043 -0.00054 0.00008 -0.00048 2.61887 R29 2.49000 0.00039 0.00014 0.00027 0.00040 2.49040 R30 2.03892 0.00046 -0.00123 0.00132 0.00009 2.03901 R31 2.92442 -0.00047 0.00169 -0.00204 -0.00036 2.92405 R32 2.06231 0.00015 0.00002 -0.00001 0.00001 2.06232 R33 2.06302 -0.00002 0.00013 -0.00009 0.00004 2.06307 R34 2.67948 0.00027 -0.00059 0.00208 0.00149 2.68097 R35 2.06594 0.00002 -0.00008 -0.00010 -0.00018 2.06576 R36 1.83648 -0.00003 0.00010 -0.00014 -0.00004 1.83644 R37 1.86299 0.00071 0.00043 0.00020 0.00062 1.86361 R38 1.83504 -0.00016 0.00000 -0.00026 -0.00026 1.83478 A1 1.84907 0.00027 -0.00048 -0.00047 -0.00096 1.84812 A2 1.80747 -0.00029 -0.00024 -0.00138 -0.00161 1.80586 A3 1.94857 -0.00036 0.00045 -0.00048 -0.00002 1.94854 A4 1.74568 0.00016 -0.00108 0.00238 0.00130 1.74698 A5 2.05656 0.00056 0.00026 0.00119 0.00144 2.05800 A6 2.02794 -0.00034 0.00083 -0.00130 -0.00047 2.02748 A7 2.15493 0.00032 -0.00152 -0.00231 -0.00383 2.15110 A8 1.89233 0.00021 0.00021 -0.00188 -0.00168 1.89065 A9 1.91552 0.00064 -0.00441 0.00550 0.00110 1.91661 A10 1.91076 -0.00071 0.00342 -0.00221 0.00121 1.91196 A11 1.95955 0.00042 0.00012 -0.00133 -0.00121 1.95834 A12 1.89493 -0.00055 0.00067 0.00108 0.00174 1.89667 A13 1.89032 -0.00005 0.00016 -0.00125 -0.00107 1.88925 A14 1.98665 0.00170 0.00114 -0.00063 0.00052 1.98718 A15 1.98164 -0.00039 -0.00100 -0.00100 -0.00199 1.97966 A16 1.90154 -0.00061 -0.00153 0.00193 0.00040 1.90194 A17 1.78993 -0.00075 -0.00040 0.00014 -0.00029 1.78964 A18 1.84894 -0.00019 0.00047 -0.00161 -0.00113 1.84782 A19 1.94974 0.00031 0.00159 0.00100 0.00258 1.95232 A20 1.90590 0.00007 0.00203 -0.00105 0.00089 1.90678 A21 1.88686 0.00189 -0.00038 0.00201 0.00166 1.88852 A22 1.85977 -0.00001 -0.00194 0.00159 -0.00041 1.85936 A23 1.87563 -0.00031 0.00036 -0.00022 0.00016 1.87579 A24 1.97860 -0.00148 0.00372 -0.00301 0.00072 1.97933 A25 1.88081 -0.00001 -0.00170 0.00147 -0.00025 1.88057 A26 1.97766 0.00009 -0.00022 -0.00155 -0.00174 1.97592 A27 2.24986 -0.00218 0.00112 -0.00211 -0.00112 2.24874 A28 2.18207 0.00169 0.00030 0.00060 0.00076 2.18283 A29 1.85126 0.00049 -0.00121 0.00147 0.00018 1.85144 A30 2.24301 -0.00050 -0.00054 -0.00000 -0.00056 2.24245 A31 1.83190 0.00017 0.00055 -0.00034 0.00021 1.83211 A32 2.20825 0.00033 -0.00000 0.00036 0.00034 2.20859 A33 1.94317 -0.00013 -0.00012 -0.00009 -0.00020 1.94297 A34 2.24959 -0.00011 0.00017 -0.00017 -0.00000 2.24959 A35 2.02159 0.00004 -0.00012 0.00014 0.00001 2.02160 A36 2.01200 0.00008 -0.00010 0.00003 -0.00009 2.01191 A37 2.06605 0.00000 0.00008 0.00006 0.00014 2.06619 A38 2.07373 0.00008 -0.00012 0.00021 0.00009 2.07382 A39 2.07251 -0.00004 -0.00016 0.00025 0.00008 2.07258 A40 2.13672 -0.00004 0.00031 -0.00044 -0.00013 2.13659 A41 2.07987 0.00008 -0.00019 0.00002 -0.00020 2.07966 A42 2.05182 -0.00002 -0.00005 0.00043 0.00036 2.05218 A43 2.06859 -0.00002 -0.00017 0.00045 0.00026 2.06884 A44 2.02675 -0.00005 0.00002 -0.00040 -0.00038 2.02637 A45 1.93981 -0.00038 0.00018 -0.00044 -0.00027 1.93954 A46 2.31657 0.00043 -0.00025 0.00085 0.00061 2.31718 A47 1.81310 0.00065 -0.00111 0.00146 0.00033 1.81343 A48 1.98631 -0.00086 0.00178 -0.00143 0.00033 1.98664 A49 2.10351 0.00109 -0.00177 0.00357 0.00176 2.10527 A50 2.19111 -0.00017 0.00024 -0.00147 -0.00128 2.18983 A51 1.81122 0.00006 0.00137 -0.00055 0.00070 1.81192 A52 1.94007 0.00009 -0.00058 0.00132 0.00074 1.94081 A53 1.95429 -0.00013 -0.00095 -0.00018 -0.00108 1.95321 A54 1.95247 0.00062 0.00013 0.00128 0.00145 1.95392 A55 1.93109 -0.00058 -0.00047 -0.00087 -0.00131 1.92979 A56 1.87590 -0.00005 0.00048 -0.00095 -0.00048 1.87542 A57 1.78133 0.00093 0.00071 0.00056 0.00122 1.78255 A58 1.94450 0.00003 -0.00161 0.00069 -0.00092 1.94358 A59 1.97147 -0.00032 -0.00087 0.00198 0.00113 1.97260 A60 1.97386 -0.00108 0.00041 -0.00194 -0.00152 1.97234 A61 1.95399 0.00027 0.00091 0.00045 0.00137 1.95536 A62 1.84273 0.00015 0.00040 -0.00161 -0.00122 1.84151 A63 1.87674 -0.00033 0.00053 -0.00152 -0.00099 1.87575 A64 1.95297 0.00087 0.00012 0.00885 0.00898 1.96195 A65 1.90668 0.00029 -0.00087 0.00280 0.00193 1.90861 D1 0.70388 0.00065 -0.00965 0.03232 0.02266 0.72654 D2 -1.12482 0.00050 -0.00824 0.03037 0.02213 -1.10269 D3 2.96368 0.00132 -0.00938 0.03315 0.02378 2.98745 D4 1.37577 0.00017 -0.01700 0.00498 -0.01201 1.36376 D5 -3.03391 -0.00002 -0.01775 0.00422 -0.01355 -3.04746 D6 -0.81943 0.00001 -0.01738 0.00516 -0.01222 -0.83165 D7 -2.22650 0.00029 -0.00120 -0.00223 -0.00342 -2.22992 D8 2.15005 0.00004 -0.00027 -0.00211 -0.00238 2.14766 D9 -0.08350 -0.00059 -0.00028 -0.00464 -0.00492 -0.08842 D10 -2.88072 -0.00190 -0.00023 -0.01224 -0.01246 -2.89318 D11 -0.73463 -0.00085 -0.00272 -0.01163 -0.01435 -0.74898 D12 1.33797 -0.00096 -0.00307 -0.01119 -0.01427 1.32370 D13 1.02041 0.00109 -0.00971 0.00534 -0.00435 1.01606 D14 3.05975 0.00105 -0.01013 0.00437 -0.00578 3.05397 D15 -1.03853 0.00069 -0.00998 0.00644 -0.00353 -1.04206 D16 -1.09881 -0.00012 -0.00439 0.00057 -0.00381 -1.10262 D17 0.94053 -0.00016 -0.00482 -0.00040 -0.00524 0.93529 D18 3.12543 -0.00052 -0.00467 0.00167 -0.00299 3.12244 D19 3.09493 0.00005 -0.00512 0.00224 -0.00288 3.09205 D20 -1.14892 0.00001 -0.00555 0.00126 -0.00430 -1.15322 D21 1.03598 -0.00035 -0.00540 0.00334 -0.00206 1.03392 D22 1.47513 0.00072 -0.00168 0.00225 0.00057 1.47570 D23 -0.67283 0.00076 -0.00081 0.00373 0.00291 -0.66991 D24 -2.71908 0.00082 -0.00258 0.00319 0.00061 -2.71847 D25 -1.48504 -0.00161 -0.00400 0.00230 -0.00171 -1.48675 D26 2.68678 -0.00089 -0.00412 0.00393 -0.00019 2.68659 D27 0.61599 -0.00088 -0.00292 0.00416 0.00124 0.61723 D28 0.66627 -0.00025 -0.00343 0.00108 -0.00236 0.66391 D29 -1.44509 0.00047 -0.00355 0.00270 -0.00084 -1.44593 D30 2.76730 0.00048 -0.00235 0.00294 0.00059 2.76789 D31 2.63929 -0.00073 -0.00246 -0.00029 -0.00275 2.63654 D32 0.52792 -0.00002 -0.00257 0.00134 -0.00123 0.52669 D33 -1.54287 -0.00001 -0.00137 0.00157 0.00020 -1.54267 D34 -1.74459 0.00022 0.00058 -0.00425 -0.00367 -1.74827 D35 0.38779 -0.00050 0.00369 -0.00580 -0.00212 0.38568 D36 2.51288 -0.00057 0.00257 -0.00688 -0.00432 2.50857 D37 2.84567 -0.00059 0.00332 -0.01373 -0.01046 2.83521 D38 -0.29286 -0.00034 0.00396 0.00539 0.00932 -0.28354 D39 0.78798 -0.00094 0.00373 -0.01524 -0.01149 0.77649 D40 -2.35055 -0.00069 0.00437 0.00388 0.00829 -2.34226 D41 -1.41519 0.00001 0.00265 -0.01220 -0.00955 -1.42474 D42 1.72947 0.00026 0.00329 0.00692 0.01023 1.73970 D43 0.05632 0.00028 -0.00511 0.00564 0.00055 0.05687 D44 -2.04515 -0.00053 -0.00576 0.00377 -0.00197 -2.04712 D45 2.13961 -0.00044 -0.00532 0.00419 -0.00114 2.13847 D46 2.12969 0.00175 -0.00468 0.00742 0.00275 2.13244 D47 0.02822 0.00094 -0.00533 0.00555 0.00022 0.02844 D48 -2.07022 0.00102 -0.00489 0.00597 0.00106 -2.06915 D49 -2.00269 0.00062 -0.00418 0.00576 0.00160 -2.00109 D50 2.17902 -0.00019 -0.00483 0.00389 -0.00092 2.17810 D51 0.08059 -0.00010 -0.00439 0.00431 -0.00008 0.08050 D52 0.04329 -0.00020 -0.00034 0.01126 0.01090 0.05420 D53 -3.09066 -0.00036 0.00320 0.00874 0.01191 -3.07875 D54 -3.10091 -0.00041 -0.00092 -0.00503 -0.00595 -3.10686 D55 0.04832 -0.00058 0.00261 -0.00755 -0.00494 0.04338 D56 3.06916 0.00094 0.00133 -0.00487 -0.00354 3.06561 D57 -0.00421 -0.00009 -0.00225 -0.01485 -0.01710 -0.02132 D58 -0.06995 0.00115 0.00189 0.01061 0.01249 -0.05746 D59 3.13986 0.00013 -0.00169 0.00064 -0.00107 3.13879 D60 -3.13792 -0.00007 0.00729 -0.00350 0.00378 -3.13414 D61 -0.00552 0.00013 0.00304 -0.00047 0.00257 -0.00295 D62 3.13456 0.00016 -0.00197 0.00239 0.00041 3.13497 D63 -0.01585 -0.00005 -0.00622 0.00287 -0.00335 -0.01920 D64 0.00041 -0.00000 0.00146 -0.00006 0.00140 0.00181 D65 3.13318 -0.00021 -0.00278 0.00042 -0.00236 3.13082 D66 0.00321 -0.00024 -0.00856 0.00116 -0.00741 -0.00420 D67 3.14156 0.00028 0.01074 0.00001 0.01076 -3.13087 D68 0.00446 0.00020 0.00886 -0.00121 0.00765 0.01210 D69 -3.13391 -0.00032 -0.01037 -0.00007 -0.01043 3.13884 D70 3.10971 0.00007 -0.00183 0.00112 -0.00070 3.10901 D71 -0.00982 -0.00003 -0.00289 0.00048 -0.00241 -0.01223 D72 2.91393 -0.00001 -0.00096 0.00210 0.00114 2.91507 D73 0.20436 -0.00010 0.00031 -0.00024 0.00006 0.20442 D74 -0.25058 0.00009 0.00013 0.00278 0.00292 -0.24766 D75 -2.96014 0.00000 0.00140 0.00044 0.00183 -2.95831 D76 0.00761 -0.00005 -0.00157 0.00007 -0.00149 0.00612 D77 -3.12278 0.00021 0.00381 -0.00052 0.00329 -3.11949 D78 -3.11108 -0.00016 -0.00266 -0.00060 -0.00327 -3.11435 D79 0.04171 0.00011 0.00271 -0.00120 0.00152 0.04323 D80 -0.02456 0.00069 0.00724 0.00325 0.01049 -0.01408 D81 3.10625 0.00044 0.00206 0.00382 0.00588 3.11213 D82 0.05826 -0.00114 -0.00554 -0.00857 -0.01410 0.04416 D83 3.12762 0.00000 -0.00183 0.00223 0.00037 3.12799 D84 -0.43773 -0.00034 0.00460 -0.00402 0.00061 -0.43712 D85 1.65315 -0.00027 0.00332 -0.00381 -0.00048 1.65267 D86 -2.55091 -0.00064 0.00476 -0.00692 -0.00214 -2.55305 D87 1.65533 0.00012 0.00477 -0.00212 0.00267 1.65800 D88 -2.53698 0.00018 0.00349 -0.00191 0.00158 -2.53540 D89 -0.45785 -0.00019 0.00494 -0.00502 -0.00008 -0.45793 D90 -2.53680 0.00007 0.00516 -0.00305 0.00214 -2.53466 D91 -0.44592 0.00014 0.00388 -0.00284 0.00105 -0.44487 D92 1.63321 -0.00024 0.00532 -0.00595 -0.00062 1.63259 D93 0.84596 0.00036 -0.00219 0.00808 0.00586 0.85182 D94 -1.14865 -0.00015 -0.00230 0.00815 0.00587 -1.14278 D95 2.99228 0.00008 -0.00395 0.00987 0.00592 2.99820 Item Value Threshold Converged? Maximum Force 0.002181 0.000450 NO RMS Force 0.000624 0.000300 NO Maximum Displacement 0.048565 0.001800 NO RMS Displacement 0.008797 0.001200 NO Predicted change in Energy=-1.456900D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.293586 -0.965752 0.135190 2 8 0 0.294259 -0.343621 1.627536 3 6 0 1.436015 -0.378435 2.492735 4 6 0 0.976496 -0.034351 3.908645 5 8 0 -0.040923 -0.922121 4.425136 6 6 0 0.577863 -2.067092 4.982668 7 7 0 0.488007 -3.167202 3.997127 8 6 0 1.214244 -4.346444 3.942038 9 7 0 2.135872 -4.799495 4.803504 10 6 0 2.629939 -5.979043 4.411439 11 7 0 2.317748 -6.704598 3.326798 12 6 0 1.395502 -6.219093 2.476439 13 7 0 1.101044 -6.926672 1.357712 14 1 0 0.282919 -6.679585 0.820712 15 1 0 1.450532 -7.872261 1.296988 16 6 0 0.787887 -4.979035 2.769366 17 7 0 -0.188552 -4.234523 2.126837 18 6 0 -0.354715 -3.187471 2.909674 19 1 0 -1.035563 -2.370660 2.726646 20 1 0 3.379064 -6.420192 5.065531 21 6 0 2.034229 -1.660757 5.320382 22 6 0 2.091399 -0.157113 4.959749 23 8 0 1.848461 0.689473 6.071955 24 1 0 0.929660 0.544851 6.353533 25 1 0 3.072916 0.136051 4.578095 26 1 0 2.751404 -2.246391 4.742718 27 1 0 2.264458 -1.810806 6.376956 28 1 0 -0.002963 -2.358908 5.861774 29 1 0 0.528964 0.963039 3.904557 30 1 0 1.911536 -1.362630 2.439971 31 1 0 2.166164 0.373878 2.167709 32 8 0 1.081326 -2.363148 0.240547 33 1 0 0.524103 -3.080910 0.623783 34 8 0 1.395855 -0.077283 -0.643393 35 1 0 1.007473 0.272852 -1.461473 36 8 0 -1.061487 -0.979011 -0.448227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.616832 0.000000 3 C 2.684791 1.432964 0.000000 4 C 3.946244 2.400948 1.527859 0.000000 5 O 4.303189 2.876382 2.492210 1.445696 0.000000 6 C 4.979137 3.782551 3.128538 2.333338 1.415873 7 N 4.449578 3.691221 3.307437 3.171940 2.345922 8 C 5.173855 4.714434 4.230220 4.318771 3.678969 9 N 6.315438 5.773485 5.037383 4.985130 4.462693 10 C 6.991275 6.705483 6.039345 6.190802 5.718929 11 N 6.871532 6.887963 6.441542 6.828594 6.340877 12 C 5.856044 6.037760 5.840821 6.362218 5.823972 13 N 6.138331 6.637792 6.654314 7.350297 6.838700 14 H 5.754818 6.387138 6.620406 7.360401 6.800377 15 H 7.098461 7.624084 7.588640 8.275161 7.766221 16 C 4.825935 4.799428 4.654258 5.077738 4.459490 17 N 3.857975 3.952408 4.200299 4.708887 4.034350 18 C 3.613045 3.186304 3.357266 3.565422 2.743520 19 H 3.233582 2.661833 3.183139 3.302097 2.443858 20 H 7.973665 7.632860 6.848178 6.920237 6.506550 21 C 5.513537 4.289459 3.161930 2.399374 2.377668 22 C 5.211755 3.790532 2.562161 1.537172 2.327626 23 O 6.356303 4.820340 3.757839 2.442161 2.979768 24 H 6.430732 4.850584 4.001826 2.512995 2.610125 25 H 5.355189 4.081276 2.700531 2.207301 3.292281 26 H 5.376823 4.400279 3.206546 2.956197 3.106709 27 H 6.599856 5.347084 4.221988 3.302604 3.148673 28 H 5.901067 4.698776 4.164535 3.190238 2.032173 29 H 4.240727 2.635767 2.148379 1.093201 2.037056 30 H 2.843816 2.077021 1.094324 2.189892 2.819046 31 H 3.071204 2.076204 1.097604 2.147748 3.412744 32 O 1.607591 2.573267 3.022787 4.346174 4.565828 33 H 2.183060 2.924568 3.409976 4.502943 4.407937 34 O 1.615724 2.538025 3.150810 4.571516 5.335547 35 H 2.143154 3.229658 4.030333 5.378988 6.097480 36 O 1.475390 2.559406 3.904800 4.901846 4.979403 6 7 8 9 10 6 C 0.000000 7 N 1.479732 0.000000 8 C 2.585215 1.386025 0.000000 9 N 3.150480 2.455622 1.340439 0.000000 10 C 4.454288 3.558928 2.211314 1.337591 0.000000 11 N 5.222602 4.038621 2.675282 2.417262 1.341767 12 C 4.918214 3.528466 2.384879 2.824648 2.307744 13 N 6.085191 4.634214 3.653646 4.179621 3.544118 14 H 6.219643 4.740095 4.006693 4.778158 4.346560 15 H 6.931506 5.509517 4.414012 4.712455 3.830807 16 C 3.663636 2.209086 1.398968 2.446838 2.662626 17 N 3.666186 2.257187 2.296806 3.589803 4.025748 18 C 2.534217 1.375916 2.206949 3.519692 4.353886 19 H 2.790149 2.137725 3.231490 4.502286 5.412472 20 H 5.177169 4.481254 3.201423 2.059330 1.087950 21 C 1.549246 2.532032 3.128118 3.182636 4.452936 22 C 2.437075 3.543747 4.399503 4.645224 5.872439 23 O 3.224843 4.585814 5.504474 5.640952 6.916438 24 H 2.970737 4.418942 5.460866 5.693819 7.015972 25 H 3.353029 4.234472 4.894077 5.028765 6.133382 26 H 2.194085 2.554753 2.722898 2.626960 3.749292 27 H 2.203253 3.264839 3.668956 3.380023 4.622881 28 H 1.093317 2.090765 3.019483 3.413358 4.705424 29 H 3.216582 4.131481 5.353655 6.049550 7.270730 30 H 2.956393 2.776266 3.412560 4.177159 5.070903 31 H 4.050312 4.324607 5.131845 5.806214 6.753445 32 O 4.777953 3.887213 4.201448 5.279056 5.733170 33 H 4.475555 3.374640 3.617829 4.798062 5.213450 34 O 6.023372 5.648558 6.267766 7.246764 7.867976 35 H 6.869269 6.473032 7.111862 8.139529 8.729816 36 O 5.776331 5.191367 5.982724 7.238776 7.889442 11 12 13 14 15 11 N 0.000000 12 C 1.345126 0.000000 13 N 2.325293 1.356069 0.000000 14 H 3.228254 2.047273 1.009331 0.000000 15 H 2.497124 2.031526 1.009934 1.735694 0.000000 16 C 2.372504 1.411647 2.425721 2.635169 3.313269 17 N 3.717892 2.563195 3.082577 2.811863 4.075339 18 C 4.436917 3.527277 4.302260 4.118883 5.273227 19 H 5.512521 4.558850 5.215008 4.892628 6.204208 20 H 2.056810 3.267775 4.381074 5.260407 4.475450 21 C 5.430939 5.410583 6.656084 6.964391 7.423691 22 C 6.751838 6.587769 7.731908 7.933779 8.564463 23 O 7.901164 7.801358 8.988236 9.183108 9.811317 24 H 7.977620 7.810237 8.989508 9.122656 9.832992 25 H 6.995034 6.900618 8.008820 8.267702 8.805160 26 H 4.697712 4.770414 6.007244 6.413170 6.724265 27 H 5.766759 5.949967 7.260746 7.648748 7.950458 28 H 5.540471 5.321393 6.509214 6.645470 7.303901 29 H 7.894695 7.373834 8.310309 8.245018 9.258036 30 H 5.430295 4.883939 5.725972 5.791753 6.625272 31 H 7.174350 6.645036 7.422170 7.423769 8.322805 32 O 5.468261 4.468359 4.698319 4.427829 5.621628 33 H 4.863596 3.746981 3.957449 3.612120 4.926309 34 O 7.780334 6.888772 7.141811 6.853657 8.033040 35 H 8.563246 7.602833 7.732381 7.353212 8.610939 36 O 7.645417 6.484515 6.581233 5.992844 7.541413 16 17 18 19 20 16 C 0.000000 17 N 1.385848 0.000000 18 C 2.129536 1.317862 0.000000 19 H 3.182831 2.133350 1.078997 0.000000 20 H 3.750134 5.112823 5.388812 6.431020 0.000000 21 C 4.367153 4.665165 3.721481 4.081060 4.952348 22 C 5.454159 5.463409 4.401062 4.434459 6.394953 23 O 6.645592 6.630167 5.466690 5.373369 7.341864 24 H 6.586324 6.477482 5.238321 5.051397 7.494688 25 H 5.887016 5.978943 5.057477 5.156652 6.581462 26 H 3.900879 4.408951 3.727420 4.291982 4.233058 27 H 5.023211 5.473132 4.558214 4.952609 4.920226 28 H 4.129588 4.183554 3.086282 3.300822 5.344729 29 H 6.055075 5.539834 4.358602 3.866363 7.998939 30 H 3.801246 3.571582 2.947297 3.127891 5.884398 31 H 5.560154 5.175299 4.425896 4.253934 7.485177 32 O 3.650191 2.944949 3.141013 3.265266 6.709670 33 H 2.876801 2.024320 2.451321 2.712756 6.247457 34 O 6.003641 5.240912 5.036075 4.746423 8.761130 35 H 6.747632 5.884121 5.739018 5.357471 9.644847 36 O 5.456490 4.241618 4.080726 3.466580 8.928968 21 22 23 24 25 21 C 0.000000 22 C 1.547343 0.000000 23 O 2.474460 1.418707 0.000000 24 H 2.674356 1.945514 0.971801 0.000000 25 H 2.204173 1.093151 2.009274 2.812977 0.000000 26 H 1.091331 2.201770 3.346860 3.701960 2.409668 27 H 1.091727 2.184748 2.552934 2.707647 2.771237 28 H 2.220512 3.169843 3.572755 3.089245 4.163374 29 H 3.339863 2.193028 2.552160 2.516530 2.758487 30 H 2.898396 2.799089 4.172099 4.463018 2.857695 31 H 3.754529 2.843066 3.929843 4.367985 2.586256 32 O 5.215947 5.306383 6.626636 6.771119 5.387648 33 H 5.133747 5.459450 6.756647 6.792691 5.699286 34 O 6.203347 5.646711 6.774117 7.039983 5.488349 35 H 7.126474 6.526244 7.591665 7.820126 6.384446 36 O 6.582179 6.313668 7.332421 7.249190 6.603072 26 27 28 29 30 26 H 0.000000 27 H 1.759996 0.000000 28 H 2.975145 2.388939 0.000000 29 H 3.992768 4.101086 3.892168 0.000000 30 H 2.605582 3.978098 4.045567 3.076565 0.000000 31 H 3.720079 4.743444 5.081274 2.458491 1.776069 32 O 4.803367 6.273787 5.724848 4.979316 2.554947 33 H 4.756355 6.143370 5.313721 5.207401 2.859370 34 O 5.962611 7.283191 7.034180 4.745273 3.380114 35 H 6.919529 8.207473 7.847107 5.431354 4.325899 36 O 6.564320 7.637861 6.545280 5.024721 4.162658 31 32 33 34 35 31 H 0.000000 32 O 3.518826 0.000000 33 H 4.125001 0.986179 0.000000 34 O 2.949444 2.470922 3.374531 0.000000 35 H 3.811002 3.138602 3.978651 0.970923 0.000000 36 O 4.369344 2.642327 2.842759 2.624830 2.621912 36 36 O 0.000000 Stoichiometry C10H14N5O6P Framework group C1[X(C10H14N5O6P)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.211871 -2.216926 0.116039 2 8 0 2.459458 -0.649756 -0.195130 3 6 0 2.054620 0.400779 0.691363 4 6 0 2.120864 1.723889 -0.069783 5 8 0 1.296785 1.757295 -1.257139 6 6 0 -0.025415 2.114179 -0.897809 7 7 0 -0.837996 0.878901 -0.839424 8 6 0 -2.065263 0.673739 -0.228860 9 7 0 -2.838612 1.563479 0.409163 10 6 0 -3.952876 0.991292 0.878383 11 7 0 -4.349525 -0.286690 0.779533 12 6 0 -3.547507 -1.157590 0.141048 13 7 0 -3.921504 -2.459089 0.069276 14 1 0 -3.437436 -3.075470 -0.566728 15 1 0 -4.867371 -2.689323 0.338154 16 6 0 -2.335096 -0.687209 -0.408085 17 7 0 -1.324975 -1.306273 -1.127105 18 6 0 -0.478058 -0.330728 -1.387501 19 1 0 0.450136 -0.434955 -1.927711 20 1 0 -4.640695 1.651959 1.401891 21 6 0 0.070950 2.852256 0.460911 22 6 0 1.591873 2.920385 0.737350 23 8 0 2.180236 4.136511 0.304227 24 1 0 2.110760 4.165440 -0.664656 25 1 0 1.818299 2.849864 1.804467 26 1 0 -0.462033 2.309585 1.243497 27 1 0 -0.355041 3.856168 0.410299 28 1 0 -0.426348 2.739232 -1.700245 29 1 0 3.146171 1.885655 -0.412808 30 1 0 1.051200 0.195038 1.076541 31 1 0 2.746009 0.449989 1.542418 32 8 0 0.728282 -2.315243 0.727305 33 1 0 0.030926 -2.263379 0.031924 34 8 0 3.085588 -2.478376 1.449766 35 1 0 3.671213 -3.239483 1.306756 36 8 0 2.535885 -3.061015 -1.049853 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3160020 0.2360820 0.1518370 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 696 primitive gaussians, 362 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2162.8621655741 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 7.56D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-13362/484768/Gau-2426.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999996 0.000084 0.000047 -0.002658 Ang= 0.30 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1456.02944387 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000280836 -0.001608782 -0.001355412 2 8 -0.001130129 -0.001193740 0.001433241 3 6 0.000704336 0.000409513 -0.001026237 4 6 0.000237355 0.000343818 -0.000128582 5 8 -0.000660046 -0.000150791 0.000218035 6 6 -0.000476930 0.000597251 -0.000356367 7 7 -0.000410417 -0.000829540 0.000947583 8 6 0.001491550 0.000009013 -0.000535053 9 7 -0.000046583 0.000472867 -0.000363886 10 6 -0.000671906 -0.000515642 0.000612341 11 7 0.000093468 0.000233897 -0.000223658 12 6 0.000173155 0.000263423 0.000251013 13 7 -0.000245556 -0.000084688 -0.000008710 14 1 0.000045104 -0.000068789 -0.000025113 15 1 0.000040329 0.000113326 -0.000029825 16 6 0.000501563 -0.000683644 0.000419950 17 7 -0.000512587 -0.000081288 0.000605788 18 6 0.000172788 0.000896680 -0.000279949 19 1 -0.000289947 0.000172637 -0.000489239 20 1 0.000238527 0.000175829 -0.000162038 21 6 0.000116855 -0.000643689 -0.000362936 22 6 -0.000465567 -0.000114971 0.000083947 23 8 0.000158946 0.000099486 0.000212622 24 1 0.000026902 -0.000147646 -0.000020600 25 1 0.000146514 -0.000103622 0.000127702 26 1 0.000058132 -0.000140275 0.000021130 27 1 0.000146299 -0.000004997 -0.000055773 28 1 -0.000070799 0.000354291 0.000130851 29 1 0.000077593 -0.000263592 0.000401668 30 1 0.000267168 0.000074650 0.000320259 31 1 -0.000317849 -0.000043245 -0.000251552 32 8 -0.000623661 0.001382045 -0.000096426 33 1 -0.000129108 -0.000077714 0.000132425 34 8 0.000557927 0.000451296 -0.000320664 35 1 0.000090488 -0.000133666 -0.000021328 36 8 0.000425249 0.000840300 0.000194793 ------------------------------------------------------------------- Cartesian Forces: Max 0.001608782 RMS 0.000500219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001631809 RMS 0.000431373 Search for a local minimum. Step number 13 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 DE= -1.68D-04 DEPred=-1.46D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 7.31D-02 DXNew= 1.3130D+00 2.1918D-01 Trust test= 1.16D+00 RLast= 7.31D-02 DXMaxT set to 7.81D-01 ITU= 1 1 0 1 1 0 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00292 0.00367 0.00486 0.00704 0.01245 Eigenvalues --- 0.01391 0.01561 0.01981 0.02049 0.02088 Eigenvalues --- 0.02147 0.02191 0.02277 0.02322 0.02418 Eigenvalues --- 0.02482 0.02812 0.02917 0.03062 0.03233 Eigenvalues --- 0.03425 0.03972 0.04247 0.04820 0.04864 Eigenvalues --- 0.05392 0.05447 0.05843 0.06000 0.06423 Eigenvalues --- 0.06715 0.06908 0.07590 0.08412 0.08849 Eigenvalues --- 0.10576 0.11203 0.12116 0.12976 0.13529 Eigenvalues --- 0.14438 0.15049 0.15744 0.15998 0.15999 Eigenvalues --- 0.16001 0.16023 0.16172 0.16626 0.17298 Eigenvalues --- 0.19757 0.21006 0.21273 0.22232 0.22354 Eigenvalues --- 0.23196 0.24441 0.24831 0.24994 0.25037 Eigenvalues --- 0.25128 0.25552 0.27431 0.27878 0.28616 Eigenvalues --- 0.29812 0.34147 0.34180 0.34239 0.34312 Eigenvalues --- 0.34342 0.34404 0.34634 0.35032 0.35848 Eigenvalues --- 0.36412 0.37002 0.38471 0.39297 0.39814 Eigenvalues --- 0.42489 0.42948 0.44505 0.45170 0.45900 Eigenvalues --- 0.46014 0.46777 0.47640 0.49211 0.50320 Eigenvalues --- 0.52536 0.52891 0.53061 0.53111 0.53358 Eigenvalues --- 0.54438 0.56596 0.57231 0.58111 0.64502 Eigenvalues --- 0.85930 0.97419 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 RFO step: Lambda=-3.88634080D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.83935 -1.07115 -0.67977 -0.10614 0.01770 Iteration 1 RMS(Cart)= 0.01987162 RMS(Int)= 0.00022282 Iteration 2 RMS(Cart)= 0.00051740 RMS(Int)= 0.00004961 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00004961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.05537 0.00103 0.00753 -0.00136 0.00617 3.06154 R2 3.03791 -0.00150 -0.00468 -0.00095 -0.00564 3.03227 R3 3.05328 0.00078 -0.00181 0.00128 -0.00053 3.05275 R4 2.78808 -0.00048 0.00020 -0.00041 -0.00021 2.78787 R5 2.70791 0.00043 0.00002 -0.00004 -0.00002 2.70789 R6 2.88724 0.00093 0.00189 -0.00005 0.00184 2.88908 R7 2.06797 0.00003 -0.00037 0.00052 0.00014 2.06811 R8 2.07417 -0.00017 0.00018 -0.00033 -0.00014 2.07403 R9 2.73197 0.00077 0.00508 -0.00123 0.00385 2.73582 R10 2.90483 0.00016 -0.00138 0.00070 -0.00068 2.90416 R11 2.06585 -0.00027 -0.00065 -0.00025 -0.00090 2.06495 R12 2.67561 0.00033 0.00219 -0.00101 0.00118 2.67679 R13 2.79629 -0.00057 0.00176 -0.00106 0.00069 2.79698 R14 2.92765 -0.00026 -0.00040 -0.00023 -0.00062 2.92703 R15 2.06607 0.00005 -0.00038 0.00013 -0.00025 2.06582 R16 2.61921 0.00021 0.00012 0.00012 0.00029 2.61950 R17 2.60010 0.00026 -0.00238 0.00087 -0.00145 2.59865 R18 2.53306 -0.00040 0.00005 -0.00038 -0.00032 2.53274 R19 2.64367 -0.00057 0.00083 -0.00072 0.00008 2.64374 R20 2.52768 -0.00005 -0.00015 0.00003 -0.00011 2.52757 R21 2.53557 0.00001 0.00004 -0.00001 0.00004 2.53562 R22 2.05593 -0.00000 -0.00004 0.00000 -0.00004 2.05589 R23 2.54192 -0.00008 -0.00042 0.00003 -0.00040 2.54152 R24 2.56260 0.00011 -0.00039 0.00030 -0.00009 2.56251 R25 2.66763 -0.00028 0.00048 -0.00043 0.00004 2.66767 R26 1.90736 -0.00004 -0.00021 0.00001 -0.00020 1.90716 R27 1.90850 -0.00009 -0.00037 0.00006 -0.00031 1.90819 R28 2.61887 0.00060 -0.00090 0.00069 -0.00028 2.61859 R29 2.49040 0.00016 0.00115 -0.00034 0.00080 2.49120 R30 2.03901 0.00040 0.00046 0.00009 0.00055 2.03956 R31 2.92405 -0.00047 -0.00062 -0.00057 -0.00119 2.92287 R32 2.06232 0.00010 -0.00009 0.00005 -0.00004 2.06228 R33 2.06307 -0.00002 0.00008 0.00006 0.00013 2.06320 R34 2.68097 0.00009 0.00375 -0.00071 0.00304 2.68401 R35 2.06576 0.00006 -0.00047 0.00022 -0.00026 2.06550 R36 1.83644 -0.00001 -0.00013 0.00007 -0.00006 1.83637 R37 1.86361 0.00018 0.00204 -0.00081 0.00123 1.86484 R38 1.83478 -0.00007 -0.00062 0.00008 -0.00054 1.83424 A1 1.84812 -0.00005 -0.00031 -0.00289 -0.00320 1.84492 A2 1.80586 0.00014 -0.00360 0.00210 -0.00150 1.80436 A3 1.94854 -0.00036 -0.00116 -0.00024 -0.00141 1.94713 A4 1.74698 -0.00008 0.00170 -0.00110 0.00060 1.74758 A5 2.05800 0.00056 0.00383 0.00135 0.00517 2.06317 A6 2.02748 -0.00021 -0.00104 0.00061 -0.00044 2.02703 A7 2.15110 0.00005 -0.00818 -0.00163 -0.00981 2.14129 A8 1.89065 0.00043 -0.00224 0.00125 -0.00099 1.88967 A9 1.91661 0.00042 0.00209 0.00002 0.00210 1.91872 A10 1.91196 -0.00069 0.00327 -0.00214 0.00113 1.91309 A11 1.95834 0.00014 -0.00272 0.00003 -0.00269 1.95565 A12 1.89667 -0.00040 0.00281 -0.00041 0.00239 1.89906 A13 1.88925 0.00006 -0.00301 0.00116 -0.00185 1.88740 A14 1.98718 0.00079 0.00246 -0.00166 0.00079 1.98796 A15 1.97966 -0.00004 -0.00525 0.00241 -0.00284 1.97682 A16 1.90194 -0.00028 0.00147 0.00047 0.00195 1.90389 A17 1.78964 -0.00032 -0.00170 0.00101 -0.00069 1.78895 A18 1.84782 -0.00010 -0.00339 0.00037 -0.00302 1.84480 A19 1.95232 -0.00003 0.00658 -0.00284 0.00374 1.95606 A20 1.90678 -0.00019 0.00041 -0.00048 -0.00009 1.90669 A21 1.88852 0.00128 0.00096 0.00176 0.00273 1.89125 A22 1.85936 0.00034 -0.00123 0.00185 0.00062 1.85998 A23 1.87579 -0.00039 0.00051 -0.00100 -0.00050 1.87529 A24 1.97933 -0.00154 0.00271 -0.00390 -0.00119 1.97813 A25 1.88057 0.00027 -0.00003 0.00048 0.00045 1.88101 A26 1.97592 0.00015 -0.00286 0.00100 -0.00186 1.97406 A27 2.24874 -0.00163 0.00014 -0.00192 -0.00217 2.24657 A28 2.18283 0.00115 -0.00121 0.00161 0.00000 2.18284 A29 1.85144 0.00048 0.00081 0.00030 0.00087 1.85231 A30 2.24245 -0.00032 -0.00066 -0.00020 -0.00088 2.24157 A31 1.83211 0.00006 0.00017 -0.00000 0.00020 1.83232 A32 2.20859 0.00026 0.00048 0.00025 0.00070 2.20930 A33 1.94297 -0.00006 -0.00037 0.00006 -0.00029 1.94268 A34 2.24959 -0.00014 0.00019 -0.00030 -0.00018 2.24941 A35 2.02160 0.00005 -0.00006 0.00024 0.00007 2.02167 A36 2.01191 0.00010 -0.00025 0.00045 0.00009 2.01200 A37 2.06619 -0.00002 0.00018 0.00006 0.00025 2.06645 A38 2.07382 0.00005 0.00027 -0.00013 0.00014 2.07397 A39 2.07258 -0.00001 0.00014 0.00002 0.00015 2.07273 A40 2.13659 -0.00004 -0.00035 0.00007 -0.00027 2.13632 A41 2.07966 0.00011 -0.00022 0.00039 0.00016 2.07982 A42 2.05218 -0.00004 0.00104 -0.00041 0.00063 2.05280 A43 2.06884 -0.00004 0.00097 -0.00048 0.00049 2.06933 A44 2.02637 -0.00002 -0.00065 0.00000 -0.00063 2.02574 A45 1.93954 -0.00024 -0.00061 0.00002 -0.00066 1.93888 A46 2.31718 0.00026 0.00117 0.00009 0.00129 2.31847 A47 1.81343 0.00053 0.00078 0.00025 0.00092 1.81435 A48 1.98664 -0.00079 0.00050 -0.00084 -0.00042 1.98622 A49 2.10527 0.00083 0.00409 0.00036 0.00432 2.10959 A50 2.18983 -0.00002 -0.00287 -0.00020 -0.00320 2.18663 A51 1.81192 -0.00016 0.00116 -0.00121 -0.00006 1.81187 A52 1.94081 0.00006 0.00290 -0.00061 0.00228 1.94309 A53 1.95321 0.00007 -0.00297 0.00151 -0.00147 1.95174 A54 1.95392 0.00047 0.00426 -0.00040 0.00385 1.95777 A55 1.92979 -0.00035 -0.00402 0.00076 -0.00326 1.92653 A56 1.87542 -0.00008 -0.00126 -0.00004 -0.00128 1.87414 A57 1.78255 0.00050 0.00177 -0.00068 0.00109 1.78364 A58 1.94358 0.00011 -0.00134 0.00139 0.00004 1.94362 A59 1.97260 -0.00018 0.00265 -0.00081 0.00183 1.97443 A60 1.97234 -0.00060 -0.00318 0.00083 -0.00234 1.97000 A61 1.95536 0.00007 0.00277 -0.00143 0.00133 1.95669 A62 1.84151 0.00008 -0.00252 0.00067 -0.00185 1.83967 A63 1.87575 -0.00020 -0.00261 0.00041 -0.00219 1.87355 A64 1.96195 -0.00011 0.02119 -0.00575 0.01543 1.97738 A65 1.90861 0.00004 0.00438 -0.00172 0.00266 1.91127 D1 0.72654 0.00073 0.03801 0.01727 0.05528 0.78182 D2 -1.10269 0.00078 0.03754 0.01865 0.05619 -1.04649 D3 2.98745 0.00116 0.04187 0.01666 0.05853 3.04599 D4 1.36376 -0.00011 -0.04390 -0.00155 -0.04545 1.31831 D5 -3.04746 -0.00001 -0.04725 -0.00047 -0.04773 -3.09518 D6 -0.83165 0.00001 -0.04487 0.00028 -0.04459 -0.87624 D7 -2.22992 0.00006 -0.00879 -0.00174 -0.01053 -2.24045 D8 2.14766 0.00010 -0.00803 0.00111 -0.00692 2.14075 D9 -0.08842 -0.00042 -0.01355 -0.00013 -0.01368 -0.10210 D10 -2.89318 -0.00119 -0.02810 -0.00577 -0.03387 -2.92705 D11 -0.74898 -0.00048 -0.03159 -0.00491 -0.03651 -0.78548 D12 1.32370 -0.00058 -0.03203 -0.00478 -0.03681 1.28689 D13 1.01606 0.00074 -0.01522 -0.00096 -0.01617 0.99988 D14 3.05397 0.00085 -0.01944 0.00090 -0.01854 3.03543 D15 -1.04206 0.00056 -0.01349 -0.00070 -0.01420 -1.05626 D16 -1.10262 -0.00017 -0.01458 -0.00185 -0.01643 -1.11905 D17 0.93529 -0.00006 -0.01880 0.00001 -0.01880 0.91649 D18 3.12244 -0.00035 -0.01285 -0.00160 -0.01445 3.10799 D19 3.09205 -0.00007 -0.01099 -0.00304 -0.01403 3.07802 D20 -1.15322 0.00005 -0.01521 -0.00118 -0.01640 -1.16962 D21 1.03392 -0.00024 -0.00926 -0.00279 -0.01206 1.02187 D22 1.47570 0.00069 -0.00589 0.00582 -0.00007 1.47563 D23 -0.66991 0.00052 0.00033 0.00311 0.00344 -0.66647 D24 -2.71847 0.00074 -0.00491 0.00569 0.00078 -2.71769 D25 -1.48675 -0.00080 0.00002 0.00131 0.00132 -1.48543 D26 2.68659 -0.00044 0.00338 0.00005 0.00343 2.69001 D27 0.61723 -0.00050 0.00575 -0.00122 0.00452 0.62175 D28 0.66391 -0.00007 -0.00100 0.00127 0.00027 0.66418 D29 -1.44593 0.00029 0.00236 0.00002 0.00238 -1.44356 D30 2.76789 0.00023 0.00472 -0.00126 0.00347 2.77136 D31 2.63654 -0.00037 -0.00310 0.00106 -0.00204 2.63450 D32 0.52669 -0.00001 0.00026 -0.00020 0.00006 0.52676 D33 -1.54267 -0.00007 0.00263 -0.00147 0.00116 -1.54151 D34 -1.74827 0.00057 -0.00242 -0.00307 -0.00549 -1.75376 D35 0.38568 -0.00036 0.00064 -0.00567 -0.00503 0.38065 D36 2.50857 -0.00020 -0.00314 -0.00401 -0.00715 2.50142 D37 2.83521 -0.00033 -0.03669 0.00896 -0.02771 2.80750 D38 -0.28354 -0.00018 0.00595 0.01002 0.01594 -0.26759 D39 0.77649 -0.00067 -0.03742 0.00783 -0.02957 0.74692 D40 -2.34226 -0.00053 0.00521 0.00889 0.01408 -2.32818 D41 -1.42474 0.00002 -0.03561 0.00894 -0.02665 -1.45138 D42 1.73970 0.00016 0.00703 0.01000 0.01700 1.75671 D43 0.05687 0.00023 -0.00129 0.00590 0.00461 0.06148 D44 -2.04712 -0.00027 -0.00852 0.00741 -0.00112 -2.04823 D45 2.13847 -0.00025 -0.00690 0.00685 -0.00004 2.13843 D46 2.13244 0.00114 0.00066 0.00704 0.00769 2.14013 D47 0.02844 0.00064 -0.00658 0.00855 0.00196 0.03041 D48 -2.06915 0.00066 -0.00495 0.00799 0.00304 -2.06612 D49 -2.00109 0.00040 0.00050 0.00537 0.00587 -1.99522 D50 2.17810 -0.00010 -0.00674 0.00689 0.00014 2.17824 D51 0.08050 -0.00008 -0.00511 0.00633 0.00122 0.08172 D52 0.05420 -0.00006 0.02446 0.00408 0.02852 0.08272 D53 -3.07875 -0.00029 0.02591 -0.00234 0.02354 -3.05520 D54 -3.10686 -0.00017 -0.01185 0.00320 -0.00866 -3.11552 D55 0.04338 -0.00040 -0.01039 -0.00322 -0.01364 0.02974 D56 3.06561 0.00041 -0.00899 -0.00664 -0.01565 3.04997 D57 -0.02132 0.00005 -0.03721 0.00632 -0.03096 -0.05228 D58 -0.05746 0.00056 0.02558 -0.00575 0.01983 -0.03763 D59 3.13879 0.00019 -0.00265 0.00721 0.00451 -3.13988 D60 -3.13414 -0.00031 0.00696 -0.01204 -0.00509 -3.13923 D61 -0.00295 -0.00004 0.00521 -0.00432 0.00090 -0.00205 D62 3.13497 0.00016 0.00097 0.00372 0.00469 3.13966 D63 -0.01920 0.00019 -0.00636 0.01079 0.00443 -0.01476 D64 0.00181 -0.00006 0.00239 -0.00254 -0.00016 0.00165 D65 3.13082 -0.00003 -0.00494 0.00453 -0.00041 3.13041 D66 -0.00420 0.00020 -0.01423 0.01321 -0.00102 -0.00523 D67 -3.13087 -0.00033 0.02058 -0.02020 0.00037 -3.13049 D68 0.01210 -0.00024 0.01446 -0.01411 0.00035 0.01245 D69 3.13884 0.00029 -0.02019 0.01915 -0.00104 3.13779 D70 3.10901 0.00012 -0.00109 0.00270 0.00162 3.11063 D71 -0.01223 0.00010 -0.00443 0.00495 0.00053 -0.01170 D72 2.91507 -0.00001 0.00369 -0.00158 0.00212 2.91719 D73 0.20442 -0.00009 -0.00095 -0.00023 -0.00117 0.20325 D74 -0.24766 0.00001 0.00717 -0.00392 0.00325 -0.24441 D75 -2.95831 -0.00007 0.00253 -0.00256 -0.00004 -2.95835 D76 0.00612 0.00003 -0.00284 0.00223 -0.00060 0.00552 D77 -3.11949 -0.00001 0.00649 -0.00675 -0.00026 -3.11975 D78 -3.11435 0.00001 -0.00631 0.00457 -0.00174 -3.11608 D79 0.04323 -0.00002 0.00302 -0.00442 -0.00140 0.04183 D80 -0.01408 0.00012 0.02100 -0.01396 0.00702 -0.00706 D81 3.11213 0.00015 0.01201 -0.00531 0.00669 3.11882 D82 0.04416 -0.00043 -0.02857 0.01203 -0.01655 0.02761 D83 3.12799 -0.00001 0.00159 -0.00165 -0.00016 3.12783 D84 -0.43712 -0.00020 0.00030 -0.00376 -0.00346 -0.44058 D85 1.65267 -0.00006 -0.00177 -0.00212 -0.00389 1.64877 D86 -2.55305 -0.00033 -0.00528 -0.00168 -0.00696 -2.56001 D87 1.65800 0.00002 0.00666 -0.00544 0.00123 1.65923 D88 -2.53540 0.00016 0.00459 -0.00379 0.00080 -2.53460 D89 -0.45793 -0.00011 0.00108 -0.00336 -0.00227 -0.46020 D90 -2.53466 -0.00002 0.00517 -0.00523 -0.00006 -2.53472 D91 -0.44487 0.00012 0.00310 -0.00359 -0.00049 -0.44537 D92 1.63259 -0.00014 -0.00040 -0.00315 -0.00356 1.62903 D93 0.85182 0.00020 0.01249 -0.00091 0.01158 0.86340 D94 -1.14278 -0.00012 0.01311 -0.00147 0.01164 -1.13114 D95 2.99820 0.00010 0.01331 -0.00066 0.01265 3.01085 Item Value Threshold Converged? Maximum Force 0.001632 0.000450 NO RMS Force 0.000431 0.000300 NO Maximum Displacement 0.119607 0.001800 NO RMS Displacement 0.019860 0.001200 NO Predicted change in Energy=-1.882178D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.295893 -0.969564 0.127157 2 8 0 0.274878 -0.371318 1.632605 3 6 0 1.424764 -0.386597 2.487519 4 6 0 0.972578 -0.036330 3.905326 5 8 0 -0.047098 -0.919527 4.430827 6 6 0 0.570427 -2.065359 4.989567 7 7 0 0.466588 -3.173462 4.013851 8 6 0 1.208480 -4.342505 3.947288 9 7 0 2.139561 -4.788137 4.802166 10 6 0 2.643750 -5.961126 4.403557 11 7 0 2.332103 -6.686893 3.318872 12 6 0 1.399501 -6.209049 2.475831 13 7 0 1.103924 -6.917582 1.358063 14 1 0 0.280860 -6.676378 0.826158 15 1 0 1.462479 -7.859254 1.292296 16 6 0 0.781019 -4.975950 2.775430 17 7 0 -0.206813 -4.238910 2.142088 18 6 0 -0.372523 -3.190962 2.924532 19 1 0 -1.061980 -2.380566 2.743520 20 1 0 3.400933 -6.396626 5.052100 21 6 0 2.031992 -1.666526 5.311908 22 6 0 2.093444 -0.164265 4.948920 23 8 0 1.860692 0.683234 6.064658 24 1 0 0.946266 0.532717 6.357061 25 1 0 3.074140 0.126035 4.563379 26 1 0 2.742148 -2.259474 4.733071 27 1 0 2.269236 -1.812663 6.367552 28 1 0 -0.002993 -2.346992 5.876657 29 1 0 0.526577 0.961229 3.901905 30 1 0 1.910945 -1.365995 2.441502 31 1 0 2.145430 0.368870 2.149170 32 8 0 1.058088 -2.377844 0.229977 33 1 0 0.505574 -3.092553 0.627161 34 8 0 1.429555 -0.086146 -0.610438 35 1 0 1.070766 0.278120 -1.435495 36 8 0 -1.046460 -0.946111 -0.484382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.620096 0.000000 3 C 2.680580 1.432952 0.000000 4 C 3.950112 2.400888 1.528835 0.000000 5 O 4.317605 2.869538 2.495363 1.447732 0.000000 6 C 4.991910 3.771780 3.131833 2.335437 1.416495 7 N 4.471319 3.682268 3.318795 3.179528 2.349034 8 C 5.177156 4.690384 4.222192 4.312836 3.677915 9 N 6.311602 5.747300 5.024149 4.974520 4.459318 10 C 6.979665 6.673507 6.019344 6.176104 5.714816 11 N 6.857189 6.852894 6.419356 6.813386 6.337156 12 C 5.846916 6.004574 5.822518 6.350447 5.821829 13 N 6.127558 6.604261 6.635689 7.338762 6.836914 14 H 5.749483 6.356428 6.605299 7.351870 6.800185 15 H 7.084229 7.589163 7.567733 8.262329 7.764599 16 C 4.826989 4.771254 4.643216 5.070819 4.458775 17 N 3.873150 3.930633 4.197819 4.707617 4.035113 18 C 3.634102 3.168375 3.359417 3.566925 2.744857 19 H 3.268043 2.656765 3.197710 3.314312 2.451861 20 H 7.959230 7.600626 6.826621 6.904011 6.501808 21 C 5.511936 4.278118 3.159765 2.399661 2.378430 22 C 5.208560 3.787876 2.560285 1.536814 2.328253 23 O 6.358793 4.823897 3.759055 2.443202 2.979583 24 H 6.441392 4.856802 4.005927 2.517044 2.608862 25 H 5.347809 4.083218 2.700449 2.208158 3.294374 26 H 5.372380 4.389242 3.207128 2.959546 3.109132 27 H 6.599047 5.336166 4.219176 3.301400 3.148650 28 H 5.919746 4.689615 4.167481 3.190149 2.032247 29 H 4.246162 2.643625 2.150317 1.092727 2.036199 30 H 2.849867 2.078560 1.094399 2.188909 2.826779 31 H 3.049709 2.076941 1.097529 2.150314 3.416592 32 O 1.604609 2.570395 3.032493 4.358691 4.582058 33 H 2.191131 2.910199 3.409991 4.506102 4.415355 34 O 1.615445 2.538866 3.112496 4.539100 5.318776 35 H 2.144534 3.235498 3.994648 5.350971 6.090789 36 O 1.475277 2.560850 3.905407 4.916681 5.015846 6 7 8 9 10 6 C 0.000000 7 N 1.480100 0.000000 8 C 2.584347 1.386181 0.000000 9 N 3.148146 2.455088 1.340267 0.000000 10 C 4.451862 3.558508 2.210909 1.337535 0.000000 11 N 5.220469 4.038235 2.674620 2.417128 1.341791 12 C 4.916950 3.528544 2.384463 2.824626 2.307758 13 N 6.084119 4.634420 3.653223 4.179584 3.544137 14 H 6.219270 4.739863 4.006108 4.777956 4.346564 15 H 6.930713 5.509565 4.413731 4.712683 3.831218 16 C 3.663098 2.209415 1.399009 2.447155 2.662919 17 N 3.665592 2.256578 2.296199 3.589308 4.025664 18 C 2.533872 1.375146 2.207182 3.519523 4.354219 19 H 2.794429 2.139847 3.233149 4.503808 5.413739 20 H 5.174509 4.480752 3.201074 2.059311 1.087932 21 C 1.548917 2.531067 3.114678 3.164785 4.432035 22 C 2.436266 3.546305 4.386812 4.626431 5.848407 23 O 3.221082 4.585133 5.492421 5.622060 6.893473 24 H 2.959948 4.410950 5.444589 5.670374 6.990538 25 H 3.354463 4.241225 4.881404 5.007948 6.104450 26 H 2.195414 2.555548 2.703443 2.600389 3.717592 27 H 2.201965 3.262089 3.658276 3.364625 4.605137 28 H 1.093186 2.091317 3.028564 3.421149 4.715637 29 H 3.216390 4.136641 5.347583 6.038824 7.256244 30 H 2.962893 2.797389 3.408879 4.163659 5.049940 31 H 4.058812 4.340928 5.129147 5.799409 6.737910 32 O 4.794701 3.911595 4.207244 5.280530 5.724770 33 H 4.482178 3.387881 3.616587 4.793285 5.202084 34 O 6.001287 5.642949 6.240059 7.204798 7.818555 35 H 6.857380 6.478721 7.095315 8.106646 8.688901 36 O 5.816456 5.242567 6.021623 7.270453 7.915805 11 12 13 14 15 11 N 0.000000 12 C 1.344916 0.000000 13 N 2.325169 1.356020 0.000000 14 H 3.228209 2.047236 1.009226 0.000000 15 H 2.497536 2.031723 1.009769 1.735715 0.000000 16 C 2.372450 1.411670 2.425517 2.634630 3.313234 17 N 3.718001 2.563800 3.083506 2.812605 4.076220 18 C 4.437571 3.528491 4.303652 4.120462 5.274882 19 H 5.513192 4.559367 5.214897 4.892188 6.204432 20 H 2.056875 3.267733 4.381046 5.260391 4.475825 21 C 5.409837 5.392392 6.638357 6.948887 7.404830 22 C 6.727458 6.567887 7.712373 7.917717 8.542943 23 O 7.879108 7.784340 8.972020 9.170695 9.793269 24 H 7.954489 7.792353 8.973393 9.110691 9.815472 25 H 6.965300 6.877176 7.985508 8.248761 8.778512 26 H 4.665847 4.743097 5.981005 6.389909 6.695821 27 H 5.749480 5.935499 7.246595 7.636519 7.935386 28 H 5.552448 5.333675 6.521752 6.658205 7.317718 29 H 7.879950 7.362647 8.299405 8.237332 9.245912 30 H 5.409168 4.870105 5.713601 5.785039 6.609403 31 H 7.154497 6.628131 7.402902 7.406922 8.300763 32 O 5.452731 4.454048 4.678022 4.408730 5.598027 33 H 4.847762 3.732188 3.939935 3.596373 4.907088 34 O 7.734593 6.856814 7.116850 6.842109 8.002668 35 H 8.526804 7.582209 7.719015 7.355546 8.591341 36 O 7.670463 6.514914 6.608874 6.026214 7.565905 16 17 18 19 20 16 C 0.000000 17 N 1.385698 0.000000 18 C 2.130510 1.318285 0.000000 19 H 3.183345 2.132247 1.079286 0.000000 20 H 3.750400 5.112703 5.389044 6.432408 0.000000 21 C 4.353267 4.655874 3.715529 4.084010 4.931059 22 C 5.440481 5.456393 4.397731 4.442126 6.368870 23 O 6.634085 6.624850 5.464159 5.381342 7.315875 24 H 6.572731 6.470240 5.233282 5.057464 7.466197 25 H 5.872428 5.973278 5.056458 5.167439 6.549102 26 H 3.880415 4.396331 3.720168 4.294690 4.201405 27 H 5.012436 5.465532 4.553349 4.955111 4.901415 28 H 4.140495 4.191408 3.092552 3.307435 5.354077 29 H 6.048452 5.538616 4.359395 3.877236 7.982662 30 H 3.797369 3.581646 2.962776 3.155765 5.860250 31 H 5.551658 5.173464 4.428732 4.266161 7.468281 32 O 3.647773 2.952915 3.157283 3.288251 6.700179 33 H 2.870211 2.028950 2.461433 2.728210 6.235390 34 O 5.982882 5.244002 5.038192 4.766671 8.704759 35 H 6.739518 5.902108 5.755645 5.392716 9.595354 36 O 5.495967 4.294867 4.136937 3.532316 8.952098 21 22 23 24 25 21 C 0.000000 22 C 1.546715 0.000000 23 O 2.473328 1.420316 0.000000 24 H 2.666049 1.945420 0.971766 0.000000 25 H 2.204460 1.093015 2.009171 2.812567 0.000000 26 H 1.091311 2.203931 3.348077 3.695790 2.414470 27 H 1.091799 2.181888 2.547186 2.692799 2.767934 28 H 2.218815 3.165445 3.562434 3.069952 4.160446 29 H 3.340581 2.195006 2.556296 2.527361 2.761372 30 H 2.888634 2.786505 4.162827 4.457277 2.842805 31 H 3.762794 2.850532 3.938394 4.378491 2.598052 32 O 5.223072 5.314162 6.637611 6.784174 5.395577 33 H 5.129363 5.456538 6.757166 6.794744 5.696547 34 O 6.159117 5.599403 6.733107 7.011605 5.433053 35 H 7.087529 6.480921 7.552510 7.797708 6.326384 36 O 6.602488 6.323848 7.348213 7.277584 6.603691 26 27 28 29 30 26 H 0.000000 27 H 1.759209 0.000000 28 H 2.975104 2.385269 0.000000 29 H 3.996563 4.100092 3.889013 0.000000 30 H 2.596246 3.967588 4.052876 3.076560 0.000000 31 H 3.733739 4.750700 5.087807 2.458384 1.774879 32 O 4.809149 6.281412 5.745593 4.991489 2.577216 33 H 4.749187 6.140091 5.326510 5.211289 2.871916 34 O 5.916024 7.237283 7.017551 4.719492 3.344262 35 H 6.876344 8.166716 7.842943 5.408384 4.294196 36 O 6.580295 7.661185 6.596523 5.035067 4.181308 31 32 33 34 35 31 H 0.000000 32 O 3.522790 0.000000 33 H 4.121539 0.986830 0.000000 34 O 2.887032 2.469042 3.379922 0.000000 35 H 3.743390 3.134981 3.991920 0.970639 0.000000 36 O 4.341996 2.643727 2.872551 2.624134 2.624119 36 36 O 0.000000 Stoichiometry C10H14N5O6P Framework group C1[X(C10H14N5O6P)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.221020 -2.212967 0.119758 2 8 0 2.437680 -0.643029 -0.216493 3 6 0 2.047133 0.402050 0.682748 4 6 0 2.111053 1.731039 -0.070272 5 8 0 1.289679 1.770200 -1.261799 6 6 0 -0.035384 2.120557 -0.904146 7 7 0 -0.849460 0.885113 -0.863473 8 6 0 -2.065595 0.668413 -0.234542 9 7 0 -2.836452 1.551466 0.415315 10 6 0 -3.941482 0.970909 0.895795 11 7 0 -4.331704 -0.309036 0.796446 12 6 0 -3.532551 -1.172672 0.145075 13 7 0 -3.900710 -2.475647 0.070876 14 1 0 -3.419399 -3.086883 -0.571983 15 1 0 -4.841817 -2.712756 0.349681 16 6 0 -2.329127 -0.693496 -0.416151 17 7 0 -1.323279 -1.302571 -1.149266 18 6 0 -0.480510 -0.322467 -1.408131 19 1 0 0.442997 -0.423126 -1.957551 20 1 0 -4.627324 1.625627 1.429238 21 6 0 0.052490 2.842815 0.463248 22 6 0 1.571567 2.917016 0.744718 23 8 0 2.152200 4.142248 0.321666 24 1 0 2.073922 4.181035 -0.646165 25 1 0 1.796389 2.842318 1.811750 26 1 0 -0.483544 2.292248 1.238170 27 1 0 -0.375789 3.846201 0.420591 28 1 0 -0.432613 2.755895 -1.700143 29 1 0 3.135363 1.899398 -0.411587 30 1 0 1.046102 0.200702 1.076581 31 1 0 2.745667 0.440556 1.528405 32 8 0 0.731775 -2.330224 0.705564 33 1 0 0.033225 -2.266574 0.011439 34 8 0 3.076415 -2.426939 1.473337 35 1 0 3.676862 -3.181319 1.361467 36 8 0 2.589793 -3.068392 -1.024225 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3155045 0.2366185 0.1522784 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 696 primitive gaussians, 362 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2163.1994575568 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 7.55D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-13362/484768/Gau-2426.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999997 -0.000109 0.000310 -0.002495 Ang= -0.29 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1456.02964479 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001208236 0.000042798 0.000630836 2 8 -0.000707689 -0.001416266 -0.000283137 3 6 -0.000065808 0.000337097 -0.000312364 4 6 0.000045968 -0.000517070 -0.000172584 5 8 0.000353093 -0.000331374 -0.000143301 6 6 -0.000495356 0.000697762 -0.000407978 7 7 0.001108997 0.000698347 0.000098449 8 6 0.000601929 -0.000252553 -0.000260568 9 7 0.000016730 0.000210520 -0.000344592 10 6 -0.000693912 -0.000637323 0.000610908 11 7 0.000249815 0.000194560 -0.000133223 12 6 -0.000120010 0.000200859 0.000166636 13 7 -0.000195164 0.000044909 -0.000002085 14 1 -0.000019538 -0.000086565 -0.000066288 15 1 0.000092518 -0.000001447 -0.000041609 16 6 0.000393491 -0.000595300 0.000991337 17 7 0.000471723 0.000804602 -0.000524757 18 6 -0.001571297 -0.000646899 0.000022897 19 1 0.000170092 0.000224278 -0.000154867 20 1 0.000292175 0.000198897 -0.000198320 21 6 0.000234009 -0.000440417 0.000183456 22 6 -0.000599268 0.000736295 0.000946499 23 8 0.000182469 -0.000392225 -0.000432792 24 1 -0.000050085 0.000053409 0.000022825 25 1 0.000144322 -0.000171217 -0.000122109 26 1 -0.000059920 0.000116361 -0.000087917 27 1 0.000222123 -0.000123612 -0.000082432 28 1 -0.000249776 0.000213703 0.000057163 29 1 0.000236549 0.000036027 0.000416786 30 1 0.000116602 -0.000213436 0.000122833 31 1 -0.000389870 0.000076982 -0.000031366 32 8 0.000539998 -0.000613646 -0.000096949 33 1 -0.000499355 0.000936696 -0.000083383 34 8 0.001069395 0.000171605 -0.000304356 35 1 -0.000179378 -0.000054632 -0.000135777 36 8 0.000562663 0.000498273 0.000152129 ------------------------------------------------------------------- Cartesian Forces: Max 0.001571297 RMS 0.000458777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001814143 RMS 0.000353509 Search for a local minimum. Step number 14 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 DE= -2.01D-04 DEPred=-1.88D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.75D-01 DXNew= 1.3130D+00 5.2561D-01 Trust test= 1.07D+00 RLast= 1.75D-01 DXMaxT set to 7.81D-01 ITU= 1 1 1 0 1 1 0 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00288 0.00355 0.00432 0.00691 0.01240 Eigenvalues --- 0.01398 0.01563 0.01930 0.02040 0.02070 Eigenvalues --- 0.02147 0.02193 0.02271 0.02323 0.02363 Eigenvalues --- 0.02482 0.02808 0.02951 0.03068 0.03260 Eigenvalues --- 0.03472 0.03940 0.04269 0.04816 0.04860 Eigenvalues --- 0.05381 0.05447 0.05865 0.06003 0.06517 Eigenvalues --- 0.06741 0.06923 0.07596 0.08436 0.08820 Eigenvalues --- 0.10523 0.11192 0.12125 0.12962 0.13560 Eigenvalues --- 0.14450 0.15144 0.15735 0.15998 0.16000 Eigenvalues --- 0.16003 0.16023 0.16381 0.16726 0.17621 Eigenvalues --- 0.19700 0.21053 0.21277 0.22332 0.23137 Eigenvalues --- 0.23480 0.24532 0.24822 0.24996 0.25038 Eigenvalues --- 0.25224 0.25662 0.27441 0.27979 0.29136 Eigenvalues --- 0.29909 0.34148 0.34179 0.34239 0.34331 Eigenvalues --- 0.34344 0.34477 0.34636 0.35033 0.36120 Eigenvalues --- 0.36831 0.37072 0.38418 0.39391 0.39990 Eigenvalues --- 0.42726 0.43070 0.44793 0.45206 0.45903 Eigenvalues --- 0.46021 0.46836 0.47682 0.49554 0.50351 Eigenvalues --- 0.52565 0.52894 0.53057 0.53112 0.53441 Eigenvalues --- 0.54440 0.56593 0.56621 0.57233 0.63375 Eigenvalues --- 0.85911 0.99466 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 RFO step: Lambda=-1.51924668D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.45118 -0.08399 -0.19151 -0.05909 -0.25285 RFO-DIIS coefs: 0.13626 Iteration 1 RMS(Cart)= 0.01844978 RMS(Int)= 0.00019721 Iteration 2 RMS(Cart)= 0.00032544 RMS(Int)= 0.00003589 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00003589 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.06154 -0.00051 0.00491 -0.00215 0.00276 3.06430 R2 3.03227 -0.00028 -0.00363 0.00081 -0.00282 3.02945 R3 3.05275 0.00089 -0.00059 0.00134 0.00076 3.05351 R4 2.78787 -0.00057 -0.00011 -0.00036 -0.00048 2.78739 R5 2.70789 0.00040 0.00036 -0.00007 0.00029 2.70818 R6 2.88908 0.00015 0.00165 -0.00049 0.00117 2.89024 R7 2.06811 0.00024 -0.00003 0.00053 0.00051 2.06862 R8 2.07403 -0.00019 -0.00009 -0.00028 -0.00037 2.07366 R9 2.73582 -0.00047 0.00287 -0.00173 0.00112 2.73694 R10 2.90416 0.00017 -0.00038 0.00023 -0.00015 2.90401 R11 2.06495 -0.00006 -0.00064 0.00017 -0.00047 2.06448 R12 2.67679 -0.00040 0.00096 -0.00126 -0.00030 2.67649 R13 2.79698 -0.00043 0.00039 -0.00046 -0.00008 2.79691 R14 2.92703 -0.00014 -0.00045 0.00033 -0.00011 2.92692 R15 2.06582 0.00012 -0.00018 0.00021 0.00003 2.06585 R16 2.61950 0.00034 0.00035 0.00022 0.00061 2.62011 R17 2.59865 0.00060 -0.00115 0.00088 -0.00024 2.59841 R18 2.53274 -0.00017 -0.00014 -0.00019 -0.00032 2.53241 R19 2.64374 -0.00053 0.00008 -0.00045 -0.00038 2.64337 R20 2.52757 0.00002 -0.00008 0.00008 0.00000 2.52758 R21 2.53562 -0.00007 0.00003 -0.00008 -0.00005 2.53556 R22 2.05589 0.00001 -0.00002 0.00000 -0.00002 2.05587 R23 2.54152 0.00004 -0.00030 0.00016 -0.00014 2.54138 R24 2.56251 0.00014 -0.00015 0.00022 0.00007 2.56258 R25 2.66767 -0.00020 0.00009 -0.00027 -0.00018 2.66749 R26 1.90716 0.00003 -0.00013 0.00004 -0.00009 1.90707 R27 1.90819 0.00004 -0.00026 0.00016 -0.00010 1.90809 R28 2.61859 0.00066 -0.00014 0.00079 0.00060 2.61919 R29 2.49120 -0.00006 0.00065 -0.00043 0.00021 2.49140 R30 2.03956 0.00009 0.00076 -0.00047 0.00030 2.03985 R31 2.92287 -0.00034 -0.00121 0.00036 -0.00084 2.92203 R32 2.06228 -0.00006 -0.00004 -0.00015 -0.00019 2.06209 R33 2.06320 -0.00001 0.00004 0.00001 0.00005 2.06325 R34 2.68401 -0.00055 0.00247 -0.00167 0.00079 2.68480 R35 2.06550 0.00013 -0.00021 0.00029 0.00008 2.06558 R36 1.83637 0.00005 -0.00010 0.00011 0.00001 1.83638 R37 1.86484 -0.00043 0.00108 -0.00081 0.00027 1.86511 R38 1.83424 0.00016 -0.00038 0.00031 -0.00007 1.83417 A1 1.84492 -0.00007 -0.00087 -0.00069 -0.00155 1.84337 A2 1.80436 0.00046 -0.00148 0.00207 0.00058 1.80494 A3 1.94713 -0.00023 -0.00125 -0.00021 -0.00146 1.94568 A4 1.74758 -0.00010 0.00080 -0.00163 -0.00083 1.74675 A5 2.06317 0.00013 0.00313 0.00045 0.00358 2.06675 A6 2.02703 -0.00012 -0.00071 0.00009 -0.00063 2.02641 A7 2.14129 0.00046 -0.00560 -0.00079 -0.00639 2.13490 A8 1.88967 0.00025 -0.00085 0.00221 0.00137 1.89104 A9 1.91872 0.00035 0.00294 -0.00098 0.00196 1.92067 A10 1.91309 -0.00056 0.00018 -0.00165 -0.00147 1.91163 A11 1.95565 -0.00008 -0.00179 0.00049 -0.00129 1.95436 A12 1.89906 -0.00014 0.00127 -0.00146 -0.00019 1.89888 A13 1.88740 0.00016 -0.00173 0.00129 -0.00044 1.88695 A14 1.98796 -0.00060 0.00066 -0.00097 -0.00031 1.98765 A15 1.97682 0.00084 -0.00220 0.00183 -0.00037 1.97645 A16 1.90389 -0.00004 0.00167 0.00059 0.00226 1.90616 A17 1.78895 0.00006 -0.00064 0.00014 -0.00049 1.78845 A18 1.84480 0.00028 -0.00232 0.00139 -0.00093 1.84387 A19 1.95606 -0.00060 0.00275 -0.00316 -0.00041 1.95565 A20 1.90669 -0.00020 -0.00091 0.00004 -0.00085 1.90584 A21 1.89125 0.00071 0.00124 -0.00038 0.00085 1.89210 A22 1.85998 0.00045 0.00061 0.00045 0.00108 1.86105 A23 1.87529 -0.00043 -0.00007 -0.00065 -0.00073 1.87456 A24 1.97813 -0.00139 -0.00105 -0.00138 -0.00244 1.97569 A25 1.88101 0.00046 0.00072 0.00045 0.00117 1.88218 A26 1.97406 0.00027 -0.00129 0.00146 0.00016 1.97422 A27 2.24657 -0.00083 -0.00106 0.00053 -0.00083 2.24574 A28 2.18284 0.00065 -0.00069 0.00029 -0.00071 2.18212 A29 1.85231 0.00018 0.00106 -0.00036 0.00054 1.85285 A30 2.24157 -0.00004 -0.00031 0.00012 -0.00022 2.24135 A31 1.83232 0.00001 -0.00010 0.00006 0.00001 1.83232 A32 2.20930 0.00003 0.00042 -0.00019 0.00021 2.20951 A33 1.94268 0.00008 -0.00018 0.00026 0.00008 1.94276 A34 2.24941 -0.00014 -0.00008 -0.00022 -0.00029 2.24912 A35 2.02167 0.00006 0.00006 0.00006 0.00012 2.02179 A36 2.01200 0.00008 0.00001 0.00016 0.00017 2.01218 A37 2.06645 -0.00007 0.00014 -0.00006 0.00007 2.06652 A38 2.07397 -0.00001 0.00018 -0.00023 -0.00005 2.07391 A39 2.07273 0.00002 0.00013 -0.00003 0.00010 2.07283 A40 2.13632 -0.00000 -0.00029 0.00025 -0.00004 2.13628 A41 2.07982 0.00015 0.00006 0.00070 0.00076 2.08058 A42 2.05280 -0.00005 0.00051 -0.00027 0.00025 2.05305 A43 2.06933 -0.00005 0.00046 -0.00025 0.00022 2.06956 A44 2.02574 0.00008 -0.00042 0.00024 -0.00017 2.02557 A45 1.93888 0.00001 -0.00053 0.00019 -0.00037 1.93852 A46 2.31847 -0.00009 0.00095 -0.00043 0.00054 2.31901 A47 1.81435 0.00023 0.00099 -0.00030 0.00064 1.81498 A48 1.98622 -0.00044 -0.00075 0.00010 -0.00066 1.98556 A49 2.10959 0.00018 0.00347 -0.00153 0.00187 2.11145 A50 2.18663 0.00024 -0.00212 0.00100 -0.00120 2.18543 A51 1.81187 -0.00034 -0.00023 -0.00083 -0.00103 1.81083 A52 1.94309 -0.00003 0.00208 -0.00139 0.00068 1.94377 A53 1.95174 0.00030 -0.00120 0.00215 0.00093 1.95267 A54 1.95777 0.00013 0.00282 -0.00208 0.00072 1.95849 A55 1.92653 0.00004 -0.00244 0.00199 -0.00046 1.92608 A56 1.87414 -0.00009 -0.00098 0.00019 -0.00079 1.87336 A57 1.78364 0.00012 0.00054 -0.00051 0.00004 1.78368 A58 1.94362 -0.00005 0.00039 0.00028 0.00067 1.94430 A59 1.97443 0.00001 0.00169 -0.00123 0.00045 1.97488 A60 1.97000 0.00003 -0.00190 0.00158 -0.00033 1.96966 A61 1.95669 -0.00018 0.00090 -0.00139 -0.00050 1.95620 A62 1.83967 0.00006 -0.00152 0.00121 -0.00031 1.83936 A63 1.87355 0.00009 -0.00178 0.00106 -0.00072 1.87283 A64 1.97738 -0.00181 0.01184 -0.00660 0.00525 1.98263 A65 1.91127 -0.00029 0.00252 -0.00222 0.00030 1.91157 D1 0.78182 0.00116 0.03561 0.00908 0.04469 0.82651 D2 -1.04649 0.00113 0.03555 0.01034 0.04589 -1.00061 D3 3.04599 0.00111 0.03812 0.00899 0.04711 3.09309 D4 1.31831 -0.00023 -0.02937 -0.00438 -0.03375 1.28455 D5 -3.09518 0.00021 -0.03092 -0.00292 -0.03384 -3.12902 D6 -0.87624 0.00005 -0.02923 -0.00384 -0.03307 -0.90931 D7 -2.24045 -0.00002 -0.00657 -0.00007 -0.00664 -2.24709 D8 2.14075 -0.00004 -0.00550 0.00061 -0.00489 2.13586 D9 -0.10210 -0.00004 -0.00967 0.00124 -0.00842 -0.11052 D10 -2.92705 -0.00021 -0.02218 -0.00340 -0.02558 -2.95263 D11 -0.78548 0.00007 -0.02309 -0.00198 -0.02507 -0.81055 D12 1.28689 0.00014 -0.02333 -0.00199 -0.02532 1.26157 D13 0.99988 0.00050 -0.00671 0.00254 -0.00417 0.99572 D14 3.03543 0.00076 -0.00864 0.00335 -0.00529 3.03014 D15 -1.05626 0.00055 -0.00534 0.00100 -0.00435 -1.06061 D16 -1.11905 -0.00006 -0.00868 0.00196 -0.00672 -1.12578 D17 0.91649 0.00020 -0.01061 0.00276 -0.00785 0.90865 D18 3.10799 -0.00001 -0.00731 0.00041 -0.00690 3.10108 D19 3.07802 -0.00011 -0.00626 0.00101 -0.00525 3.07277 D20 -1.16962 0.00015 -0.00818 0.00181 -0.00637 -1.17599 D21 1.02187 -0.00006 -0.00489 -0.00054 -0.00543 1.01644 D22 1.47563 0.00091 -0.00182 0.00121 -0.00061 1.47502 D23 -0.66647 0.00017 0.00093 -0.00059 0.00034 -0.66613 D24 -2.71769 0.00070 -0.00093 0.00231 0.00138 -2.71631 D25 -1.48543 0.00020 0.00226 0.00118 0.00344 -1.48199 D26 2.69001 0.00012 0.00400 -0.00051 0.00349 2.69350 D27 0.62175 0.00007 0.00452 -0.00142 0.00310 0.62485 D28 0.66418 -0.00003 0.00144 0.00110 0.00254 0.66672 D29 -1.44356 -0.00011 0.00318 -0.00060 0.00258 -1.44098 D30 2.77136 -0.00016 0.00370 -0.00151 0.00220 2.77356 D31 2.63450 0.00008 -0.00044 0.00147 0.00103 2.63553 D32 0.52676 -0.00000 0.00130 -0.00022 0.00107 0.52783 D33 -1.54151 -0.00005 0.00182 -0.00113 0.00069 -1.54082 D34 -1.75376 0.00101 -0.00203 0.00140 -0.00063 -1.75439 D35 0.38065 0.00000 -0.00225 -0.00020 -0.00245 0.37820 D36 2.50142 0.00033 -0.00347 0.00141 -0.00205 2.49936 D37 2.80750 0.00008 -0.02241 0.00636 -0.01602 2.79148 D38 -0.26759 -0.00002 0.00751 -0.00379 0.00370 -0.26389 D39 0.74692 -0.00010 -0.02335 0.00689 -0.01644 0.73048 D40 -2.32818 -0.00021 0.00657 -0.00325 0.00328 -2.32490 D41 -1.45138 0.00019 -0.02147 0.00563 -0.01582 -1.46720 D42 1.75671 0.00008 0.00845 -0.00451 0.00390 1.76061 D43 0.06148 -0.00006 0.00267 0.00094 0.00360 0.06508 D44 -2.04823 0.00000 -0.00162 0.00464 0.00301 -2.04522 D45 2.13843 -0.00006 -0.00099 0.00390 0.00291 2.14134 D46 2.14013 0.00030 0.00398 -0.00004 0.00394 2.14406 D47 0.03041 0.00036 -0.00031 0.00367 0.00335 0.03376 D48 -2.06612 0.00030 0.00032 0.00292 0.00325 -2.06287 D49 -1.99522 0.00003 0.00308 0.00063 0.00371 -1.99151 D50 2.17824 0.00009 -0.00121 0.00434 0.00312 2.18137 D51 0.08172 0.00003 -0.00057 0.00359 0.00302 0.08474 D52 0.08272 0.00002 0.01953 -0.00406 0.01548 0.09819 D53 -3.05520 -0.00007 0.01641 -0.00362 0.01278 -3.04242 D54 -3.11552 0.00014 -0.00593 0.00460 -0.00136 -3.11688 D55 0.02974 0.00004 -0.00906 0.00503 -0.00405 0.02569 D56 3.04997 -0.00023 -0.01108 -0.00046 -0.01157 3.03839 D57 -0.05228 0.00024 -0.02259 0.01079 -0.01185 -0.06413 D58 -0.03763 -0.00028 0.01320 -0.00873 0.00449 -0.03315 D59 -3.13988 0.00019 0.00170 0.00253 0.00420 -3.13567 D60 -3.13923 -0.00020 -0.00350 0.00111 -0.00239 3.14156 D61 -0.00205 -0.00009 0.00025 0.00059 0.00085 -0.00121 D62 3.13966 0.00005 0.00294 -0.00051 0.00243 -3.14109 D63 -0.01476 0.00020 0.00294 -0.00031 0.00264 -0.01213 D64 0.00165 -0.00004 -0.00010 -0.00009 -0.00019 0.00146 D65 3.13041 0.00011 -0.00010 0.00011 0.00001 3.13042 D66 -0.00523 0.00025 -0.00010 -0.00062 -0.00072 -0.00595 D67 -3.13049 -0.00038 0.00038 -0.00135 -0.00097 -3.13147 D68 0.01245 -0.00026 -0.00021 0.00011 -0.00010 0.01235 D69 3.13779 0.00037 -0.00068 0.00083 0.00015 3.13794 D70 3.11063 0.00005 0.00107 0.00018 0.00126 3.11188 D71 -0.01170 0.00009 0.00037 0.00048 0.00084 -0.01085 D72 2.91719 0.00001 0.00208 -0.00124 0.00084 2.91803 D73 0.20325 -0.00007 -0.00066 -0.00162 -0.00228 0.20097 D74 -0.24441 -0.00004 0.00282 -0.00155 0.00127 -0.24314 D75 -2.95835 -0.00011 0.00008 -0.00193 -0.00185 -2.96020 D76 0.00552 0.00004 -0.00023 -0.00048 -0.00071 0.00481 D77 -3.11975 -0.00015 -0.00021 -0.00074 -0.00095 -3.12070 D78 -3.11608 0.00008 -0.00097 -0.00017 -0.00113 -3.11722 D79 0.04183 -0.00011 -0.00095 -0.00043 -0.00138 0.04045 D80 -0.00706 -0.00037 0.00469 -0.00471 -0.00003 -0.00708 D81 3.11882 -0.00018 0.00467 -0.00446 0.00021 3.11903 D82 0.02761 0.00039 -0.01103 0.00827 -0.00277 0.02485 D83 3.12783 -0.00011 0.00131 -0.00363 -0.00239 3.12544 D84 -0.44058 0.00016 -0.00276 -0.00093 -0.00370 -0.44428 D85 1.64877 0.00019 -0.00289 -0.00013 -0.00303 1.64574 D86 -2.56001 0.00016 -0.00554 0.00154 -0.00401 -2.56403 D87 1.65923 -0.00002 0.00105 -0.00419 -0.00314 1.65609 D88 -2.53460 0.00001 0.00092 -0.00340 -0.00248 -2.53708 D89 -0.46020 -0.00002 -0.00173 -0.00173 -0.00346 -0.46366 D90 -2.53472 -0.00002 0.00002 -0.00398 -0.00397 -2.53870 D91 -0.44537 0.00001 -0.00012 -0.00319 -0.00331 -0.44868 D92 1.62903 -0.00002 -0.00277 -0.00151 -0.00429 1.62474 D93 0.86340 0.00001 0.00856 -0.00365 0.00491 0.86831 D94 -1.13114 -0.00012 0.00881 -0.00417 0.00464 -1.12650 D95 3.01085 0.00004 0.00988 -0.00421 0.00566 3.01651 Item Value Threshold Converged? Maximum Force 0.001814 0.000450 NO RMS Force 0.000354 0.000300 NO Maximum Displacement 0.116011 0.001800 NO RMS Displacement 0.018444 0.001200 NO Predicted change in Energy=-7.573592D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.296603 -0.967947 0.119074 2 8 0 0.260861 -0.389589 1.633563 3 6 0 1.414049 -0.397988 2.484376 4 6 0 0.968284 -0.040463 3.903069 5 8 0 -0.051750 -0.919580 4.436301 6 6 0 0.566316 -2.064364 4.996194 7 7 0 0.455878 -3.176717 4.026116 8 6 0 1.207722 -4.339302 3.951805 9 7 0 2.145470 -4.780330 4.801498 10 6 0 2.656448 -5.948650 4.397850 11 7 0 2.344727 -6.674047 3.312975 12 6 0 1.404472 -6.201160 2.475781 13 7 0 1.107573 -6.910023 1.358527 14 1 0 0.280653 -6.673618 0.830549 15 1 0 1.473578 -7.848444 1.288288 16 6 0 0.779071 -4.972986 2.780750 17 7 0 -0.216662 -4.240579 2.153744 18 6 0 -0.385889 -3.195180 2.939025 19 1 0 -1.080545 -2.388477 2.760474 20 1 0 3.420151 -6.379896 5.041557 21 6 0 2.031284 -1.669561 5.307590 22 6 0 2.092974 -0.168291 4.942436 23 8 0 1.866220 0.680851 6.058695 24 1 0 0.954228 0.528148 6.357513 25 1 0 3.072799 0.119964 4.553046 26 1 0 2.736010 -2.265123 4.725005 27 1 0 2.276456 -1.814443 6.361620 28 1 0 -0.002713 -2.339970 5.888011 29 1 0 0.524488 0.957806 3.899664 30 1 0 1.903690 -1.376174 2.443106 31 1 0 2.130879 0.357246 2.138087 32 8 0 1.024716 -2.392728 0.218269 33 1 0 0.463025 -3.096116 0.623077 34 8 0 1.464662 -0.101835 -0.585516 35 1 0 1.132156 0.277030 -1.414953 36 8 0 -1.033159 -0.901920 -0.515805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.621559 0.000000 3 C 2.677348 1.433107 0.000000 4 C 3.953480 2.402706 1.529451 0.000000 5 O 4.331528 2.869487 2.496124 1.448327 0.000000 6 C 5.006113 3.769013 3.131244 2.335096 1.416339 7 N 4.490992 3.678372 3.319095 3.180218 2.349597 8 C 5.185170 4.676646 4.210686 4.305778 3.676344 9 N 6.314876 5.732902 5.010883 4.965811 4.457189 10 C 6.977406 6.654568 6.001232 6.164526 5.712036 11 N 6.852400 6.830617 6.398566 6.800532 6.333944 12 C 5.845336 5.982602 5.803186 6.338895 5.818875 13 N 6.123903 6.580929 6.615744 7.327002 6.833896 14 H 5.749881 6.335159 6.588115 7.342477 6.798595 15 H 7.077681 7.564682 7.546089 8.249665 7.761814 16 C 4.832973 4.753115 4.628352 5.062132 4.456592 17 N 3.887601 3.915193 4.187367 4.701618 4.033150 18 C 3.657662 3.161306 3.357197 3.565867 2.744420 19 H 3.300218 2.657979 3.203323 3.319096 2.454481 20 H 7.954658 7.581511 6.807852 6.891750 6.498883 21 C 5.515621 4.274483 3.157280 2.399293 2.379211 22 C 5.208764 3.788700 2.560422 1.536734 2.328185 23 O 6.360922 4.827506 3.760866 2.444035 2.978615 24 H 6.448945 4.861965 4.008785 2.519486 2.607482 25 H 5.343306 4.085342 2.701688 2.208436 3.295009 26 H 5.371030 4.381895 3.202217 2.957963 3.108929 27 H 6.603465 5.333606 4.217003 3.301937 3.150901 28 H 5.937396 4.687620 4.166922 3.189131 2.031594 29 H 4.248920 2.649564 2.152333 1.092478 2.035831 30 H 2.854908 2.080288 1.094668 2.188744 2.829319 31 H 3.032675 2.075880 1.097333 2.150572 3.417007 32 O 1.603118 2.568871 3.043979 4.371966 4.595730 33 H 2.193357 2.896072 3.413029 4.511169 4.420743 34 O 1.615846 2.540916 3.084559 4.516365 5.309129 35 H 2.145077 3.239906 3.967352 5.330011 6.088570 36 O 1.475025 2.560616 3.904339 4.926899 5.048448 6 7 8 9 10 6 C 0.000000 7 N 1.480060 0.000000 8 C 2.584085 1.386505 0.000000 9 N 3.147715 2.455099 1.340095 0.000000 10 C 4.451331 3.558695 2.210829 1.337536 0.000000 11 N 5.219689 4.038272 2.674307 2.416934 1.341762 12 C 4.916103 3.528544 2.384087 2.824322 2.307716 13 N 6.083255 4.634470 3.652906 4.179339 3.544113 14 H 6.219279 4.740324 4.006336 4.778129 4.346909 15 H 6.930171 5.509669 4.413511 4.712474 3.831159 16 C 3.662450 2.209519 1.398809 2.446954 2.662983 17 N 3.664491 2.256079 2.296005 3.589095 4.025951 18 C 2.533255 1.375020 2.207789 3.519841 4.354949 19 H 2.795647 2.140974 3.234371 4.504877 5.414882 20 H 5.173998 4.480892 3.201004 2.059382 1.087922 21 C 1.548860 2.528952 3.105467 3.153736 4.419170 22 C 2.434886 3.545469 4.377483 4.614490 5.833235 23 O 3.217898 4.582715 5.484026 5.610974 6.879909 24 H 2.953774 4.405654 5.435417 5.658638 6.977589 25 H 3.354121 4.241938 4.870838 4.993451 6.084859 26 H 2.195773 2.553126 2.689929 2.584735 3.698882 27 H 2.202596 3.259582 3.650249 3.353748 4.592652 28 H 1.093202 2.092153 3.035025 3.427909 4.723801 29 H 3.215220 4.137026 5.341244 6.030514 7.245177 30 H 2.963180 2.800721 3.397156 4.148343 5.029434 31 H 4.059659 4.342716 5.118531 5.786939 6.719158 32 O 4.811083 3.929112 4.214490 5.287979 5.725036 33 H 4.494366 3.404001 3.630497 4.808991 5.215071 34 O 5.984482 5.633799 6.213648 7.167407 7.774287 35 H 6.848731 6.480043 7.079430 8.077621 8.652817 36 O 5.855914 5.293485 6.066027 7.308861 7.951521 11 12 13 14 15 11 N 0.000000 12 C 1.344840 0.000000 13 N 2.325102 1.356058 0.000000 14 H 3.228442 2.047676 1.009181 0.000000 15 H 2.497492 2.031862 1.009716 1.735745 0.000000 16 C 2.372372 1.411574 2.425437 2.635120 3.313313 17 N 3.718373 2.564305 3.084137 2.813867 4.077084 18 C 4.438312 3.529292 4.304470 4.121830 5.275928 19 H 5.513969 4.559924 5.215141 4.892842 6.205007 20 H 2.056954 3.267738 4.381069 5.260733 4.475803 21 C 5.396445 5.380281 6.626521 6.938962 7.392186 22 C 6.711437 6.553925 7.698466 7.906416 8.527673 23 O 7.865270 7.772552 8.960385 9.161646 9.780584 24 H 7.941934 7.781654 8.963245 9.103102 9.804798 25 H 6.944527 6.859661 7.967922 8.234429 8.758520 26 H 4.646024 4.724869 5.963227 6.374198 6.676693 27 H 5.737129 5.924811 7.236171 7.628077 7.924171 28 H 5.561071 5.341561 6.529498 6.666238 7.326676 29 H 7.867824 7.352048 8.288553 8.229068 9.234181 30 H 5.386896 4.850853 5.695051 5.770399 6.588541 31 H 7.131983 6.607147 7.380249 7.386884 8.275721 32 O 5.445119 4.443504 4.659722 4.387999 5.577746 33 H 4.855712 3.736326 3.937286 3.588152 4.903911 34 O 7.691990 6.824729 7.089305 6.826086 7.970017 35 H 8.493592 7.561674 7.703671 7.353833 8.570147 36 O 7.706304 6.555423 6.647794 6.070525 7.602149 16 17 18 19 20 16 C 0.000000 17 N 1.386017 0.000000 18 C 2.131379 1.318394 0.000000 19 H 3.184065 2.131830 1.079443 0.000000 20 H 3.750459 5.112979 5.389712 6.433586 0.000000 21 C 4.343452 4.648671 3.712188 4.085110 4.918026 22 C 5.429947 5.449290 4.395506 4.445381 6.352579 23 O 6.625156 6.618725 5.461498 5.383536 7.300920 24 H 6.564022 6.464010 5.229259 5.058230 7.452086 25 H 5.860065 5.965865 5.055469 5.172607 6.527441 26 H 3.865522 4.385440 3.714968 4.294263 4.183254 27 H 5.004117 5.459670 4.550678 4.956534 4.888146 28 H 4.147172 4.195574 3.094305 3.308408 5.362228 29 H 6.040785 5.533602 4.358774 3.882203 7.970613 30 H 3.783626 3.575534 2.965956 3.167198 5.838565 31 H 5.536405 5.162480 4.426665 4.270786 7.448587 32 O 3.644775 2.949854 3.168004 3.300750 6.700726 33 H 2.877165 2.028475 2.468620 2.729803 6.249062 34 O 5.960696 5.240190 5.041400 4.785651 8.654590 35 H 6.729879 5.913011 5.772161 5.425419 9.551760 36 O 5.543017 4.351988 4.196886 3.598069 8.984680 21 22 23 24 25 21 C 0.000000 22 C 1.546272 0.000000 23 O 2.473023 1.420737 0.000000 24 H 2.663140 1.945305 0.971772 0.000000 25 H 2.203745 1.093057 2.009330 2.812661 0.000000 26 H 1.091210 2.203968 3.348735 3.693534 2.414879 27 H 1.091823 2.181184 2.546871 2.689988 2.765327 28 H 2.218891 3.162626 3.556319 3.059782 4.158387 29 H 3.340023 2.194451 2.557022 2.531858 2.760937 30 H 2.882296 2.782348 4.159957 4.455391 2.838502 31 H 3.763458 2.853419 3.942833 4.383751 2.602987 32 O 5.238067 5.329827 6.653240 6.799030 5.412814 33 H 5.141902 5.466786 6.766119 6.801494 5.709531 34 O 6.124339 5.563941 6.702193 6.990213 5.388888 35 H 7.056220 6.444989 7.520462 7.778557 6.277561 36 O 6.625105 6.332718 7.357691 7.296390 6.602756 26 27 28 29 30 26 H 0.000000 27 H 1.758639 0.000000 28 H 2.976372 2.386441 0.000000 29 H 3.994908 4.100730 3.886746 0.000000 30 H 2.586513 3.960529 4.053473 3.077535 0.000000 31 H 3.732981 4.751384 5.088135 2.458519 1.774654 32 O 4.822394 6.296192 5.762323 5.002897 2.599207 33 H 4.762648 6.153218 5.339306 5.212876 2.888982 34 O 5.873480 7.201023 7.004926 4.703574 3.315001 35 H 6.836226 8.133804 7.840274 5.392390 4.267665 36 O 6.597806 7.686691 6.643694 5.037977 4.195849 31 32 33 34 35 31 H 0.000000 32 O 3.531524 0.000000 33 H 4.123433 0.986975 0.000000 34 O 2.841235 2.467349 3.380782 0.000000 35 H 3.691609 3.131544 3.997426 0.970601 0.000000 36 O 4.317381 2.645037 2.889656 2.623758 2.624305 36 36 O 0.000000 Stoichiometry C10H14N5O6P Framework group C1[X(C10H14N5O6P)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.238003 -2.205090 0.122385 2 8 0 2.425582 -0.633530 -0.230409 3 6 0 2.034568 0.406838 0.674323 4 6 0 2.096122 1.741119 -0.070745 5 8 0 1.277516 1.784325 -1.264758 6 6 0 -0.049462 2.127117 -0.907495 7 7 0 -0.859900 0.889046 -0.876778 8 6 0 -2.068502 0.660375 -0.236944 9 7 0 -2.840977 1.535537 0.421257 10 6 0 -3.937871 0.945272 0.908506 11 7 0 -4.319193 -0.337204 0.807634 12 6 0 -3.518898 -1.192447 0.146815 13 7 0 -3.878681 -2.497627 0.069649 14 1 0 -3.397836 -3.103522 -0.578521 15 1 0 -4.815345 -2.742900 0.356055 16 6 0 -2.323191 -0.702623 -0.421428 17 7 0 -1.317583 -1.301382 -1.163912 18 6 0 -0.483668 -0.314302 -1.425489 19 1 0 0.437560 -0.408177 -1.980218 20 1 0 -4.624143 1.592972 1.449884 21 6 0 0.030899 2.837977 0.466255 22 6 0 1.548780 2.919624 0.749679 23 8 0 2.122232 4.151254 0.334069 24 1 0 2.040433 4.196390 -0.633201 25 1 0 1.772361 2.841025 1.816735 26 1 0 -0.502886 2.277778 1.235664 27 1 0 -0.403522 3.839081 0.432376 28 1 0 -0.446273 2.767613 -1.699578 29 1 0 3.119919 1.917201 -0.408892 30 1 0 1.034042 0.204066 1.069455 31 1 0 2.734470 0.440792 1.518791 32 8 0 0.739335 -2.347827 0.673390 33 1 0 0.051287 -2.279790 -0.030940 34 8 0 3.063847 -2.381224 1.500035 35 1 0 3.680405 -3.126077 1.415682 36 8 0 2.657883 -3.064546 -1.000439 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3150300 0.2368502 0.1524973 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 696 primitive gaussians, 362 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2163.2221436652 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 7.55D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-13362/484768/Gau-2426.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999995 -0.000264 0.000536 -0.003247 Ang= -0.38 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1456.02974766 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001493846 0.001015193 0.001412405 2 8 -0.000426448 -0.001462248 -0.000837420 3 6 -0.000107005 0.000666790 0.000077064 4 6 -0.000161514 -0.000747610 -0.000238349 5 8 0.000709596 -0.000229956 -0.000218555 6 6 -0.000422537 0.000306261 -0.000229677 7 7 0.001412915 0.001076848 -0.000138158 8 6 0.000027605 -0.000189689 -0.000155287 9 7 0.000127201 0.000081158 -0.000263997 10 6 -0.000685965 -0.000607054 0.000525788 11 7 0.000298304 0.000135440 -0.000071448 12 6 -0.000239532 0.000118566 -0.000023710 13 7 -0.000130222 0.000073468 0.000058213 14 1 -0.000015657 -0.000057438 -0.000057402 15 1 0.000098577 -0.000034519 -0.000037277 16 6 0.000171887 -0.000327955 0.000839078 17 7 0.000438956 0.000853004 -0.000660698 18 6 -0.001562921 -0.001205307 -0.000123015 19 1 0.000346024 0.000203682 0.000055585 20 1 0.000280444 0.000191962 -0.000193266 21 6 0.000155434 -0.000140657 0.000498149 22 6 -0.000283405 0.000882967 0.001032511 23 8 0.000097607 -0.000558237 -0.000703713 24 1 -0.000069158 0.000134660 0.000034021 25 1 0.000083935 -0.000117828 -0.000179184 26 1 -0.000093903 0.000194371 -0.000136308 27 1 0.000148828 -0.000163971 -0.000075440 28 1 -0.000239229 0.000098902 0.000023721 29 1 0.000218614 0.000171163 0.000209221 30 1 -0.000092873 -0.000236957 -0.000018769 31 1 -0.000232019 0.000076898 0.000070027 32 8 0.000740982 -0.001324318 -0.000166677 33 1 -0.000275170 0.000895065 0.000033775 34 8 0.001032032 0.000013377 -0.000210023 35 1 -0.000268218 0.000020022 -0.000113914 36 8 0.000410680 0.000193947 -0.000017271 ------------------------------------------------------------------- Cartesian Forces: Max 0.001562921 RMS 0.000523256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001488076 RMS 0.000276327 Search for a local minimum. Step number 15 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 DE= -1.03D-04 DEPred=-7.57D-05 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 1.3130D+00 3.5735D-01 Trust test= 1.36D+00 RLast= 1.19D-01 DXMaxT set to 7.81D-01 ITU= 1 1 1 1 0 1 1 0 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00281 0.00307 0.00447 0.00646 0.01229 Eigenvalues --- 0.01417 0.01630 0.01798 0.02026 0.02061 Eigenvalues --- 0.02147 0.02192 0.02230 0.02307 0.02323 Eigenvalues --- 0.02482 0.02799 0.02958 0.03091 0.03242 Eigenvalues --- 0.03536 0.03949 0.04264 0.04814 0.04854 Eigenvalues --- 0.05380 0.05504 0.05845 0.05976 0.06447 Eigenvalues --- 0.06719 0.06893 0.07580 0.08373 0.08817 Eigenvalues --- 0.10475 0.11189 0.12127 0.12943 0.13622 Eigenvalues --- 0.14438 0.15175 0.15676 0.15998 0.16000 Eigenvalues --- 0.16003 0.16027 0.16451 0.16761 0.18073 Eigenvalues --- 0.19562 0.21071 0.21278 0.22223 0.22640 Eigenvalues --- 0.23194 0.24615 0.24863 0.24986 0.25047 Eigenvalues --- 0.25336 0.25557 0.27361 0.28053 0.29378 Eigenvalues --- 0.30281 0.34142 0.34167 0.34239 0.34335 Eigenvalues --- 0.34340 0.34424 0.34636 0.35027 0.35116 Eigenvalues --- 0.36476 0.37007 0.38593 0.39123 0.39666 Eigenvalues --- 0.42688 0.43278 0.44610 0.45135 0.45904 Eigenvalues --- 0.46023 0.46778 0.47613 0.49203 0.50351 Eigenvalues --- 0.52337 0.52926 0.53054 0.53103 0.53337 Eigenvalues --- 0.54460 0.56588 0.57220 0.58362 0.65832 Eigenvalues --- 0.85895 1.00490 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 RFO step: Lambda=-1.15132170D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.28502 -1.00912 -1.16908 0.75704 -0.02512 RFO-DIIS coefs: 0.36998 -0.20872 Iteration 1 RMS(Cart)= 0.01641636 RMS(Int)= 0.00018892 Iteration 2 RMS(Cart)= 0.00043077 RMS(Int)= 0.00002593 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00002593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.06430 -0.00116 0.00128 -0.00087 0.00041 3.06471 R2 3.02945 0.00058 -0.00306 0.00259 -0.00047 3.02898 R3 3.05351 0.00071 0.00141 0.00050 0.00191 3.05541 R4 2.78739 -0.00035 -0.00064 0.00001 -0.00063 2.78677 R5 2.70818 0.00016 -0.00033 0.00085 0.00052 2.70870 R6 2.89024 -0.00039 0.00062 -0.00072 -0.00010 2.89015 R7 2.06862 0.00017 0.00087 -0.00019 0.00067 2.06930 R8 2.07366 -0.00012 -0.00047 -0.00007 -0.00054 2.07312 R9 2.73694 -0.00082 0.00022 -0.00099 -0.00075 2.73619 R10 2.90401 0.00013 -0.00017 0.00051 0.00035 2.90435 R11 2.06448 0.00007 -0.00042 0.00041 -0.00001 2.06447 R12 2.67649 -0.00061 -0.00108 -0.00030 -0.00138 2.67511 R13 2.79691 -0.00011 -0.00009 0.00014 0.00006 2.79696 R14 2.92692 0.00004 0.00009 0.00038 0.00046 2.92738 R15 2.06585 0.00012 0.00007 0.00013 0.00020 2.06605 R16 2.62011 0.00021 0.00060 0.00007 0.00065 2.62076 R17 2.59841 0.00063 0.00014 0.00067 0.00079 2.59920 R18 2.53241 -0.00002 -0.00050 0.00015 -0.00034 2.53207 R19 2.64337 -0.00022 -0.00061 0.00009 -0.00051 2.64285 R20 2.52758 0.00004 0.00004 0.00008 0.00012 2.52769 R21 2.53556 -0.00008 -0.00009 -0.00007 -0.00016 2.53541 R22 2.05587 0.00001 -0.00002 0.00000 -0.00002 2.05585 R23 2.54138 0.00010 -0.00006 0.00022 0.00016 2.54153 R24 2.56258 0.00005 0.00017 -0.00029 -0.00012 2.56246 R25 2.66749 -0.00011 -0.00033 -0.00003 -0.00036 2.66713 R26 1.90707 0.00003 -0.00010 -0.00001 -0.00010 1.90697 R27 1.90809 0.00007 -0.00001 0.00000 -0.00001 1.90808 R28 2.61919 0.00041 0.00086 0.00043 0.00132 2.62051 R29 2.49140 -0.00030 -0.00001 -0.00019 -0.00020 2.49121 R30 2.03985 -0.00008 -0.00025 0.00012 -0.00013 2.03972 R31 2.92203 0.00001 -0.00023 0.00042 0.00018 2.92221 R32 2.06209 -0.00009 -0.00024 -0.00002 -0.00026 2.06183 R33 2.06325 -0.00002 0.00012 -0.00015 -0.00003 2.06322 R34 2.68480 -0.00078 -0.00014 -0.00137 -0.00151 2.68330 R35 2.06558 0.00011 0.00021 0.00010 0.00031 2.06589 R36 1.83638 0.00005 0.00011 -0.00005 0.00006 1.83644 R37 1.86511 -0.00047 -0.00014 0.00047 0.00033 1.86544 R38 1.83417 0.00020 0.00004 0.00025 0.00029 1.83446 A1 1.84337 -0.00018 -0.00315 0.00268 -0.00047 1.84290 A2 1.80494 0.00042 0.00198 -0.00008 0.00190 1.80685 A3 1.94568 -0.00001 -0.00152 0.00040 -0.00111 1.94456 A4 1.74675 -0.00014 -0.00230 0.00044 -0.00185 1.74490 A5 2.06675 0.00002 0.00453 -0.00133 0.00320 2.06995 A6 2.02641 -0.00008 -0.00002 -0.00169 -0.00171 2.02470 A7 2.13490 0.00005 -0.00805 0.00216 -0.00589 2.12901 A8 1.89104 0.00011 0.00280 -0.00048 0.00233 1.89336 A9 1.92067 -0.00003 -0.00033 -0.00004 -0.00036 1.92032 A10 1.91163 -0.00012 -0.00125 0.00079 -0.00047 1.91116 A11 1.95436 -0.00011 -0.00120 -0.00025 -0.00146 1.95290 A12 1.89888 -0.00001 -0.00053 -0.00012 -0.00065 1.89823 A13 1.88695 0.00015 0.00045 0.00013 0.00058 1.88754 A14 1.98765 -0.00074 -0.00056 0.00005 -0.00050 1.98715 A15 1.97645 0.00069 0.00052 0.00034 0.00087 1.97732 A16 1.90616 0.00007 0.00220 -0.00020 0.00200 1.90815 A17 1.78845 0.00015 -0.00043 -0.00005 -0.00050 1.78795 A18 1.84387 0.00026 -0.00040 0.00063 0.00022 1.84409 A19 1.95565 -0.00047 -0.00164 -0.00075 -0.00240 1.95325 A20 1.90584 0.00001 -0.00028 -0.00007 -0.00039 1.90545 A21 1.89210 -0.00001 0.00092 -0.00169 -0.00076 1.89134 A22 1.86105 0.00023 0.00108 -0.00035 0.00069 1.86174 A23 1.87456 -0.00019 -0.00131 0.00047 -0.00082 1.87374 A24 1.97569 -0.00039 -0.00265 0.00099 -0.00165 1.97404 A25 1.88218 0.00024 0.00096 0.00025 0.00121 1.88339 A26 1.97422 0.00012 0.00102 0.00021 0.00124 1.97546 A27 2.24574 0.00017 -0.00079 0.00159 0.00098 2.24672 A28 2.18212 -0.00004 -0.00056 -0.00080 -0.00117 2.18095 A29 1.85285 -0.00012 -0.00008 -0.00004 -0.00001 1.85284 A30 2.24135 0.00010 -0.00040 0.00037 -0.00004 2.24131 A31 1.83232 -0.00001 0.00025 -0.00017 0.00005 1.83237 A32 2.20951 -0.00009 0.00018 -0.00020 -0.00002 2.20949 A33 1.94276 0.00010 0.00017 -0.00001 0.00016 1.94292 A34 2.24912 -0.00006 -0.00040 0.00018 -0.00022 2.24890 A35 2.02179 0.00003 0.00012 -0.00006 0.00006 2.02185 A36 2.01218 0.00004 0.00031 -0.00007 0.00024 2.01242 A37 2.06652 -0.00006 0.00007 -0.00010 -0.00003 2.06649 A38 2.07391 -0.00005 -0.00020 -0.00009 -0.00029 2.07362 A39 2.07283 0.00001 0.00004 -0.00007 -0.00003 2.07281 A40 2.13628 0.00004 0.00016 0.00016 0.00032 2.13660 A41 2.08058 0.00011 0.00112 0.00025 0.00136 2.08194 A42 2.05305 -0.00004 0.00008 -0.00005 0.00002 2.05307 A43 2.06956 -0.00004 0.00004 0.00032 0.00034 2.06990 A44 2.02557 0.00010 -0.00005 0.00021 0.00016 2.02573 A45 1.93852 0.00015 -0.00023 0.00025 0.00006 1.93857 A46 2.31901 -0.00025 0.00029 -0.00048 -0.00021 2.31880 A47 1.81498 -0.00006 0.00011 -0.00021 -0.00005 1.81493 A48 1.98556 0.00003 -0.00022 0.00006 -0.00011 1.98545 A49 2.11145 -0.00028 0.00081 -0.00128 -0.00040 2.11105 A50 2.18543 0.00023 -0.00104 0.00119 0.00023 2.18566 A51 1.81083 -0.00026 -0.00127 0.00010 -0.00123 1.80961 A52 1.94377 -0.00003 -0.00008 -0.00082 -0.00090 1.94287 A53 1.95267 0.00023 0.00176 0.00048 0.00227 1.95494 A54 1.95849 -0.00009 0.00013 -0.00223 -0.00207 1.95642 A55 1.92608 0.00022 0.00013 0.00205 0.00220 1.92827 A56 1.87336 -0.00005 -0.00064 0.00042 -0.00023 1.87313 A57 1.78368 -0.00013 -0.00021 -0.00043 -0.00066 1.78303 A58 1.94430 -0.00010 0.00066 -0.00050 0.00016 1.94446 A59 1.97488 0.00009 -0.00053 0.00026 -0.00025 1.97463 A60 1.96966 0.00028 0.00066 0.00030 0.00098 1.97064 A61 1.95620 -0.00016 -0.00112 -0.00002 -0.00113 1.95507 A62 1.83936 0.00003 0.00050 0.00036 0.00085 1.84021 A63 1.87283 0.00020 -0.00012 0.00067 0.00055 1.87338 A64 1.98263 -0.00149 0.00138 -0.00187 -0.00049 1.98213 A65 1.91157 -0.00039 -0.00140 -0.00068 -0.00209 1.90948 D1 0.82651 0.00074 0.04817 0.00518 0.05335 0.87986 D2 -1.00061 0.00080 0.05097 0.00387 0.05484 -0.94577 D3 3.09309 0.00063 0.05055 0.00576 0.05631 -3.13378 D4 1.28455 -0.00026 -0.04272 -0.00372 -0.04644 1.23811 D5 -3.12902 0.00010 -0.04225 -0.00292 -0.04517 3.10899 D6 -0.90931 -0.00010 -0.04126 -0.00561 -0.04687 -0.95618 D7 -2.24709 -0.00010 -0.00799 0.00397 -0.00401 -2.25110 D8 2.13586 0.00002 -0.00445 0.00101 -0.00344 2.13242 D9 -0.11052 0.00015 -0.00844 0.00341 -0.00504 -0.11556 D10 -2.95263 0.00022 -0.02852 -0.00019 -0.02871 -2.98134 D11 -0.81055 0.00014 -0.02840 -0.00084 -0.02924 -0.83978 D12 1.26157 0.00023 -0.02879 -0.00023 -0.02902 1.23255 D13 0.99572 -0.00001 -0.01042 -0.00104 -0.01146 0.98426 D14 3.03014 0.00014 -0.01099 -0.00084 -0.01184 3.01830 D15 -1.06061 0.00008 -0.01107 -0.00173 -0.01279 -1.07341 D16 -1.12578 0.00001 -0.01115 -0.00051 -0.01165 -1.13743 D17 0.90865 0.00017 -0.01172 -0.00030 -0.01204 0.89661 D18 3.10108 0.00011 -0.01180 -0.00120 -0.01299 3.08809 D19 3.07277 -0.00010 -0.01062 -0.00044 -0.01105 3.06172 D20 -1.17599 0.00006 -0.01120 -0.00023 -0.01143 -1.18743 D21 1.01644 -0.00000 -0.01127 -0.00112 -0.01239 1.00405 D22 1.47502 0.00043 0.00050 -0.00159 -0.00109 1.47393 D23 -0.66613 -0.00010 0.00045 -0.00200 -0.00155 -0.66768 D24 -2.71631 0.00026 0.00263 -0.00139 0.00124 -2.71507 D25 -1.48199 0.00044 0.00331 0.00013 0.00344 -1.47855 D26 2.69350 0.00023 0.00233 0.00026 0.00260 2.69609 D27 0.62485 0.00021 0.00159 -0.00003 0.00155 0.62640 D28 0.66672 0.00000 0.00264 0.00034 0.00298 0.66970 D29 -1.44098 -0.00021 0.00166 0.00047 0.00213 -1.43885 D30 2.77356 -0.00023 0.00092 0.00018 0.00109 2.77465 D31 2.63553 0.00019 0.00126 0.00073 0.00199 2.63752 D32 0.52783 -0.00002 0.00028 0.00086 0.00115 0.52898 D33 -1.54082 -0.00004 -0.00047 0.00057 0.00010 -1.54071 D34 -1.75439 0.00052 -0.00095 0.00257 0.00161 -1.75278 D35 0.37820 0.00017 -0.00297 0.00259 -0.00038 0.37782 D36 2.49936 0.00034 -0.00187 0.00289 0.00102 2.50038 D37 2.79148 0.00024 -0.01246 0.00835 -0.00415 2.78734 D38 -0.26389 0.00002 0.00397 -0.00477 -0.00080 -0.26469 D39 0.73048 0.00020 -0.01281 0.00932 -0.00351 0.72697 D40 -2.32490 -0.00001 0.00361 -0.00381 -0.00016 -2.32505 D41 -1.46720 0.00014 -0.01301 0.00816 -0.00487 -1.47207 D42 1.76061 -0.00008 0.00341 -0.00496 -0.00152 1.75909 D43 0.06508 -0.00013 0.00429 -0.00208 0.00222 0.06730 D44 -2.04522 0.00015 0.00493 0.00094 0.00589 -2.03934 D45 2.14134 0.00008 0.00460 0.00065 0.00524 2.14658 D46 2.14406 -0.00023 0.00461 -0.00383 0.00078 2.14485 D47 0.03376 0.00005 0.00525 -0.00080 0.00445 0.03821 D48 -2.06287 -0.00001 0.00491 -0.00110 0.00380 -2.05906 D49 -1.99151 -0.00011 0.00463 -0.00255 0.00208 -1.98943 D50 2.18137 0.00017 0.00527 0.00047 0.00575 2.18712 D51 0.08474 0.00010 0.00493 0.00018 0.00511 0.08985 D52 0.09819 -0.00000 0.01486 -0.00904 0.00582 0.10401 D53 -3.04242 -0.00005 0.01101 -0.00840 0.00262 -3.03980 D54 -3.11688 0.00018 0.00079 0.00210 0.00290 -3.11398 D55 0.02569 0.00013 -0.00306 0.00274 -0.00030 0.02539 D56 3.03839 -0.00022 -0.01248 0.00786 -0.00459 3.03380 D57 -0.06413 0.00032 -0.00611 0.00840 0.00236 -0.06177 D58 -0.03315 -0.00040 0.00097 -0.00289 -0.00193 -0.03507 D59 -3.13567 0.00013 0.00734 -0.00235 0.00502 -3.13065 D60 3.14156 -0.00015 -0.00384 -0.00001 -0.00385 3.13771 D61 -0.00121 -0.00009 0.00079 -0.00078 0.00000 -0.00121 D62 -3.14109 0.00001 0.00304 -0.00119 0.00184 -3.13925 D63 -0.01213 0.00015 0.00421 -0.00190 0.00230 -0.00983 D64 0.00146 -0.00004 -0.00073 -0.00056 -0.00129 0.00017 D65 3.13042 0.00010 0.00045 -0.00128 -0.00082 3.12960 D66 -0.00595 0.00025 0.00057 0.00217 0.00274 -0.00320 D67 -3.13147 -0.00037 -0.00486 -0.00162 -0.00647 -3.13794 D68 0.01235 -0.00025 -0.00191 -0.00202 -0.00393 0.00842 D69 3.13794 0.00036 0.00349 0.00175 0.00524 -3.14000 D70 3.11188 0.00003 0.00178 0.00033 0.00210 3.11399 D71 -0.01085 0.00008 0.00181 0.00030 0.00212 -0.00874 D72 2.91803 0.00002 -0.00019 0.00053 0.00034 2.91837 D73 0.20097 -0.00005 -0.00321 -0.00087 -0.00408 0.19689 D74 -0.24314 -0.00003 -0.00023 0.00056 0.00033 -0.24281 D75 -2.96020 -0.00010 -0.00325 -0.00084 -0.00410 -2.96430 D76 0.00481 0.00004 -0.00066 0.00081 0.00015 0.00496 D77 -3.12070 -0.00014 -0.00215 0.00171 -0.00044 -3.12115 D78 -3.11722 0.00009 -0.00062 0.00079 0.00017 -3.11705 D79 0.04045 -0.00009 -0.00211 0.00169 -0.00042 0.04003 D80 -0.00708 -0.00038 -0.00360 0.00022 -0.00338 -0.01046 D81 3.11903 -0.00021 -0.00216 -0.00065 -0.00281 3.11622 D82 0.02485 0.00048 0.00159 0.00165 0.00325 0.02809 D83 3.12544 -0.00009 -0.00518 0.00102 -0.00407 3.12137 D84 -0.44428 0.00021 -0.00412 0.00117 -0.00293 -0.44721 D85 1.64574 0.00015 -0.00313 0.00047 -0.00266 1.64309 D86 -2.56403 0.00027 -0.00282 0.00113 -0.00167 -2.56570 D87 1.65609 -0.00003 -0.00492 -0.00092 -0.00584 1.65025 D88 -2.53708 -0.00009 -0.00393 -0.00163 -0.00556 -2.54264 D89 -0.46366 0.00002 -0.00362 -0.00096 -0.00458 -0.46824 D90 -2.53870 -0.00001 -0.00555 -0.00046 -0.00600 -2.54469 D91 -0.44868 -0.00007 -0.00457 -0.00116 -0.00572 -0.45440 D92 1.62474 0.00004 -0.00425 -0.00050 -0.00474 1.62000 D93 0.86831 -0.00009 0.00272 -0.00348 -0.00078 0.86754 D94 -1.12650 -0.00005 0.00214 -0.00282 -0.00066 -1.12716 D95 3.01651 -0.00003 0.00278 -0.00322 -0.00043 3.01608 Item Value Threshold Converged? Maximum Force 0.001488 0.000450 NO RMS Force 0.000276 0.000300 YES Maximum Displacement 0.104123 0.001800 NO RMS Displacement 0.016330 0.001200 NO Predicted change in Energy=-5.009871D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.298246 -0.971731 0.114583 2 8 0 0.244105 -0.416875 1.637530 3 6 0 1.401638 -0.405018 2.482850 4 6 0 0.961758 -0.043127 3.902218 5 8 0 -0.054545 -0.921756 4.442258 6 6 0 0.567525 -2.063825 5.001414 7 7 0 0.455157 -3.177305 4.032807 8 6 0 1.211008 -4.337324 3.952845 9 7 0 2.152348 -4.777680 4.798618 10 6 0 2.663146 -5.945345 4.392650 11 7 0 2.349975 -6.669098 3.307196 12 6 0 1.405068 -6.197281 2.474517 13 7 0 1.105040 -6.905892 1.358016 14 1 0 0.275882 -6.671705 0.832670 15 1 0 1.475779 -7.842144 1.283851 16 6 0 0.778618 -4.970842 2.783401 17 7 0 -0.221529 -4.239435 2.160723 18 6 0 -0.392249 -3.197123 2.949599 19 1 0 -1.087325 -2.390307 2.773644 20 1 0 3.434203 -6.372893 5.030007 21 6 0 2.034068 -1.667440 5.304484 22 6 0 2.090364 -0.166138 4.938185 23 8 0 1.865296 0.683696 6.053242 24 1 0 0.954550 0.529906 6.355388 25 1 0 3.068305 0.123263 4.544467 26 1 0 2.735114 -2.260274 4.714972 27 1 0 2.288545 -1.813913 6.356070 28 1 0 0.002091 -2.338084 5.896056 29 1 0 0.517624 0.954987 3.899721 30 1 0 1.902681 -1.378001 2.446251 31 1 0 2.107058 0.356179 2.127213 32 8 0 0.997717 -2.411083 0.205109 33 1 0 0.429841 -3.100111 0.626083 34 8 0 1.497352 -0.119291 -0.556023 35 1 0 1.187255 0.274755 -1.387246 36 8 0 -1.016986 -0.866203 -0.544011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.621777 0.000000 3 C 2.673447 1.433384 0.000000 4 C 3.955847 2.404896 1.529400 0.000000 5 O 4.342318 2.865414 2.495348 1.447930 0.000000 6 C 5.014608 3.759357 3.128985 2.333853 1.415609 7 N 4.499072 3.660857 3.314177 3.177542 2.348393 8 C 5.185808 4.654622 4.202411 4.301723 3.675222 9 N 6.313726 5.714062 5.004650 4.963571 4.457076 10 C 6.973625 6.633734 5.994494 6.162096 5.711808 11 N 6.845609 6.805349 6.388864 6.795932 6.332616 12 C 5.839582 5.954954 5.792269 6.333124 5.816669 13 N 6.116478 6.551845 6.604133 7.320590 6.831330 14 H 5.745072 6.306481 6.577369 7.336934 6.797074 15 H 7.067981 7.535034 7.533521 8.242859 7.759459 16 C 4.831794 4.726240 4.617925 5.056448 4.454331 17 N 3.890340 3.886195 4.176265 4.694888 4.029924 18 C 3.669669 3.139467 3.351378 3.562093 2.742147 19 H 3.317042 2.637782 3.197009 3.313861 2.451030 20 H 7.947840 7.560409 6.799622 6.888457 6.498593 21 C 5.516535 4.267838 3.155202 2.398874 2.379450 22 C 5.208436 3.790234 2.561266 1.536917 2.327561 23 O 6.361113 4.830946 3.761380 2.443678 2.976329 24 H 6.452386 4.864084 4.008805 2.519218 2.604930 25 H 5.338175 4.088783 2.703170 2.208555 3.294648 26 H 5.363044 4.367367 3.194135 2.953151 3.106155 27 H 6.605052 5.328797 4.215854 3.304155 3.154155 28 H 5.948114 4.678105 4.164787 3.187975 2.030449 29 H 4.252956 2.659761 2.153745 1.092470 2.035654 30 H 2.859361 2.080546 1.095025 2.187936 2.832479 31 H 3.014270 2.075572 1.097050 2.149837 3.415417 32 O 1.602869 2.568390 3.061952 4.390572 4.612893 33 H 2.192932 2.873548 3.414015 4.512333 4.420752 34 O 1.616855 2.543788 3.053776 4.490943 5.294822 35 H 2.144658 3.243016 3.935187 5.303803 6.079212 36 O 1.474693 2.559564 3.901835 4.935771 5.078608 6 7 8 9 10 6 C 0.000000 7 N 1.480090 0.000000 8 C 2.585027 1.386848 0.000000 9 N 3.149254 2.455224 1.339913 0.000000 10 C 4.452912 3.559038 2.210851 1.337597 0.000000 11 N 5.220732 4.038498 2.674187 2.416787 1.341679 12 C 4.916518 3.528576 2.383810 2.824029 2.307697 13 N 6.083493 4.634567 3.652658 4.178981 3.543917 14 H 6.220614 4.741713 4.007404 4.778828 4.347423 15 H 6.930669 5.509913 4.413320 4.711929 3.830446 16 C 3.662635 2.209619 1.398537 2.446538 2.662852 17 N 3.664071 2.256263 2.296399 3.589358 4.026534 18 C 2.532879 1.375437 2.208391 3.520228 4.355520 19 H 2.794294 2.141053 3.234768 4.505059 5.415303 20 H 5.175590 4.481172 3.201002 2.059465 1.087910 21 C 1.549102 2.527809 3.103649 3.153329 4.419010 22 C 2.433978 3.544114 4.375266 4.614070 5.833088 23 O 3.215497 4.580173 5.481825 5.610981 6.880285 24 H 2.951351 4.403089 5.433959 5.659393 6.978576 25 H 3.353514 4.240766 4.867896 4.992276 6.084012 26 H 2.195240 2.550392 2.686610 2.585333 3.699841 27 H 2.204417 3.258482 3.647489 3.350839 4.589562 28 H 1.093307 2.093146 3.038834 3.432143 4.727979 29 H 3.213945 4.134907 5.337805 6.028583 7.242985 30 H 2.963419 2.801782 3.392024 4.141712 5.022689 31 H 4.060494 4.341150 5.115155 5.787484 6.719423 32 O 4.828063 3.941159 4.219173 5.294741 5.727142 33 H 4.498485 3.407692 3.634318 4.815737 5.222072 34 O 5.960780 5.612039 6.180913 7.127538 7.732486 35 H 6.831398 6.467586 7.056091 8.045087 8.618300 36 O 5.890392 5.334385 6.101996 7.340846 7.981959 11 12 13 14 15 11 N 0.000000 12 C 1.344922 0.000000 13 N 2.324917 1.355995 0.000000 14 H 3.228800 2.048366 1.009126 0.000000 15 H 2.496834 2.031812 1.009711 1.735870 0.000000 16 C 2.372256 1.411382 2.425426 2.636480 3.313466 17 N 3.718911 2.564653 3.084496 2.815506 4.077900 18 C 4.438725 3.529447 4.304646 4.123167 5.276406 19 H 5.514324 4.560104 5.215455 4.894495 6.205764 20 H 2.057027 3.267836 4.380936 5.261360 4.475243 21 C 5.394955 5.378086 6.624129 6.937651 7.389462 22 C 6.709397 6.550876 7.694983 7.903797 8.523669 23 O 7.863794 7.769615 8.956840 9.158741 9.776950 24 H 7.941306 7.779407 8.960327 9.100780 9.802213 25 H 6.941398 6.855678 7.963473 8.230836 8.753026 26 H 4.644125 4.721089 5.958864 6.370307 6.672016 27 H 5.733431 5.921224 7.232529 7.626067 7.920073 28 H 5.565289 5.344968 6.532624 6.670316 7.330680 29 H 7.863540 7.346679 8.282436 8.223848 9.227695 30 H 5.379312 4.844984 5.690172 5.768311 6.581684 31 H 7.127825 6.600095 7.371118 7.377005 8.265729 32 O 5.438955 4.432994 4.641553 4.366667 5.557756 33 H 4.859316 3.736340 3.933902 3.580875 4.900360 34 O 7.651889 6.792249 7.062252 6.808420 7.939022 35 H 8.462080 7.539755 7.687972 7.349281 8.549974 36 O 7.735749 6.587734 6.678214 6.104966 7.630118 16 17 18 19 20 16 C 0.000000 17 N 1.386715 0.000000 18 C 2.131814 1.318289 0.000000 19 H 3.184494 2.131795 1.079372 0.000000 20 H 3.750348 5.113590 5.390301 6.434002 0.000000 21 C 4.341023 4.646086 3.711122 4.082987 4.917012 22 C 5.426689 5.445264 4.393713 4.441833 6.351232 23 O 6.621671 6.613907 5.458009 5.378032 7.300954 24 H 6.561118 6.459489 5.225324 5.052305 7.453453 25 H 5.856102 5.961408 5.054107 5.169440 6.524544 26 H 3.860832 4.379841 3.711418 4.289137 4.183493 27 H 5.001005 5.457524 4.550161 4.956057 4.884187 28 H 4.150065 4.197364 3.094360 3.307418 5.367413 29 H 6.035705 5.527430 4.355527 3.877487 7.967547 30 H 3.779642 3.575137 2.971408 3.173655 5.828404 31 H 5.529240 5.152001 4.421404 4.262058 7.447680 32 O 3.639774 2.941744 3.175231 3.308353 6.701644 33 H 2.876682 2.019273 2.466571 2.723533 6.255545 34 O 5.933454 5.225978 5.033193 4.787979 8.605966 35 H 6.713983 5.911909 5.775552 5.439602 9.509003 36 O 5.580674 4.396252 4.246033 3.651667 9.011459 21 22 23 24 25 21 C 0.000000 22 C 1.546367 0.000000 23 O 2.473249 1.419939 0.000000 24 H 2.664224 1.944997 0.971803 0.000000 25 H 2.203155 1.093222 2.009408 2.812962 0.000000 26 H 1.091074 2.202482 3.348807 3.694113 2.412744 27 H 1.091808 2.182850 2.551253 2.696856 2.764522 28 H 2.220056 3.161606 3.553504 3.056719 4.157727 29 H 3.339174 2.192907 2.554892 2.530197 2.759245 30 H 2.875854 2.777332 4.154802 4.452012 2.831075 31 H 3.767680 2.859136 3.947078 4.385877 2.611774 32 O 5.256487 5.351230 6.673156 6.817419 5.435096 33 H 5.149129 5.473551 6.769918 6.802740 5.718861 34 O 6.085259 5.526317 6.668025 6.963023 5.342446 35 H 7.019150 6.404770 7.482503 7.750331 6.224671 36 O 6.644984 6.340363 7.364339 7.310115 6.600096 26 27 28 29 30 26 H 0.000000 27 H 1.758369 0.000000 28 H 2.978326 2.390448 0.000000 29 H 3.989962 4.103244 3.885286 0.000000 30 H 2.572633 3.952922 4.054030 3.077953 0.000000 31 H 3.733199 4.756623 5.088627 2.454924 1.775088 32 O 4.835303 6.313253 5.777844 5.021063 2.628485 33 H 4.768504 6.159695 5.341936 5.212315 2.906533 34 O 5.822306 7.160639 6.984853 4.686960 3.280594 35 H 6.786701 8.095327 7.828029 5.372443 4.235462 36 O 6.608978 7.709462 6.684267 5.041678 4.210471 31 32 33 34 35 31 H 0.000000 32 O 3.547233 0.000000 33 H 4.124608 0.987148 0.000000 34 O 2.792413 2.466023 3.379681 0.000000 35 H 3.633744 3.128138 4.002111 0.970755 0.000000 36 O 4.288276 2.647048 2.907365 2.622959 2.621357 36 36 O 0.000000 Stoichiometry C10H14N5O6P Framework group C1[X(C10H14N5O6P)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.235278 -2.210025 0.124504 2 8 0 2.401693 -0.640626 -0.248931 3 6 0 2.030458 0.400459 0.663711 4 6 0 2.095947 1.738362 -0.074390 5 8 0 1.276340 1.789995 -1.266900 6 6 0 -0.048602 2.133753 -0.905922 7 7 0 -0.860524 0.896529 -0.878983 8 6 0 -2.066354 0.663929 -0.234607 9 7 0 -2.837962 1.536053 0.428256 10 6 0 -3.934091 0.943661 0.914816 11 7 0 -4.313741 -0.339039 0.811618 12 6 0 -3.514672 -1.191024 0.144965 13 7 0 -3.874208 -2.495939 0.063398 14 1 0 -3.395539 -3.100074 -0.587932 15 1 0 -4.808795 -2.743279 0.354749 16 6 0 -2.320943 -0.698098 -0.424275 17 7 0 -1.316368 -1.293694 -1.171987 18 6 0 -0.485646 -0.304415 -1.434885 19 1 0 0.435444 -0.395727 -1.990132 20 1 0 -4.616557 1.587732 1.465235 21 6 0 0.034389 2.836500 0.472112 22 6 0 1.553239 2.915337 0.751631 23 8 0 2.127970 4.146554 0.339303 24 1 0 2.044749 4.195534 -0.627691 25 1 0 1.778570 2.831724 1.818107 26 1 0 -0.495158 2.269322 1.239140 27 1 0 -0.402091 3.836978 0.448156 28 1 0 -0.444697 2.778731 -1.694865 29 1 0 3.119681 1.915177 -0.412318 30 1 0 1.031739 0.205860 1.068399 31 1 0 2.739565 0.424040 1.500448 32 8 0 0.728738 -2.370969 0.647594 33 1 0 0.051881 -2.284432 -0.065735 34 8 0 3.034081 -2.352707 1.522995 35 1 0 3.662080 -3.090441 1.461913 36 8 0 2.697081 -3.077113 -0.975321 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3147331 0.2372005 0.1526746 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 696 primitive gaussians, 362 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2163.6328543523 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 7.54D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-13362/484768/Gau-2426.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000123 0.000508 0.000201 Ang= -0.06 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1456.02984062 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000844805 0.001224714 0.001099886 2 8 -0.000057212 -0.000856768 -0.000778744 3 6 0.000088213 0.000521898 0.000286979 4 6 -0.000353538 -0.000479430 -0.000158322 5 8 0.000538196 0.000110418 -0.000160961 6 6 -0.000253166 -0.000248883 -0.000036834 7 7 0.001114957 0.000877062 -0.000327035 8 6 -0.000464626 -0.000103055 0.000087826 9 7 0.000114551 -0.000039371 -0.000064877 10 6 -0.000064929 -0.000084703 -0.000004524 11 7 0.000125625 -0.000012379 0.000078746 12 6 -0.000218019 0.000025710 -0.000118020 13 7 -0.000047897 0.000015843 0.000090975 14 1 0.000003878 0.000015319 -0.000055365 15 1 0.000059116 -0.000038116 -0.000025183 16 6 -0.000047023 -0.000050011 0.000336829 17 7 0.000299019 0.000481752 -0.000192388 18 6 -0.000883399 -0.001044202 -0.000093333 19 1 0.000265688 0.000105744 0.000158434 20 1 0.000033166 0.000015324 -0.000014881 21 6 -0.000009682 0.000063641 0.000382422 22 6 0.000054946 0.000510336 0.000611504 23 8 0.000017535 -0.000349146 -0.000437016 24 1 -0.000035414 0.000116366 0.000013167 25 1 0.000008901 -0.000054276 -0.000118924 26 1 -0.000037228 0.000081027 -0.000121785 27 1 -0.000000418 -0.000076464 -0.000050223 28 1 -0.000096631 -0.000019637 0.000002365 29 1 0.000100138 0.000142112 -0.000002978 30 1 -0.000135998 -0.000146404 -0.000110159 31 1 -0.000085816 0.000012999 0.000033294 32 8 0.000392801 -0.001018160 0.000040205 33 1 -0.000018197 0.000400338 -0.000069658 34 8 0.000607556 -0.000124288 -0.000129143 35 1 -0.000222910 0.000104297 0.000013469 36 8 0.000052622 -0.000079606 -0.000165746 ------------------------------------------------------------------- Cartesian Forces: Max 0.001224714 RMS 0.000360537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000915464 RMS 0.000149741 Search for a local minimum. Step number 16 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 DE= -9.30D-05 DEPred=-5.01D-05 R= 1.86D+00 TightC=F SS= 1.41D+00 RLast= 1.42D-01 DXNew= 1.3130D+00 4.2630D-01 Trust test= 1.86D+00 RLast= 1.42D-01 DXMaxT set to 7.81D-01 ITU= 1 1 1 1 1 0 1 1 0 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00284 0.00343 0.00405 0.00617 0.01204 Eigenvalues --- 0.01424 0.01547 0.01687 0.02019 0.02059 Eigenvalues --- 0.02151 0.02191 0.02209 0.02296 0.02327 Eigenvalues --- 0.02483 0.02786 0.02946 0.03116 0.03277 Eigenvalues --- 0.03583 0.03933 0.04222 0.04800 0.04849 Eigenvalues --- 0.05265 0.05436 0.05842 0.05957 0.06283 Eigenvalues --- 0.06724 0.06878 0.07578 0.08327 0.08819 Eigenvalues --- 0.10520 0.11195 0.12126 0.12906 0.13674 Eigenvalues --- 0.14411 0.15154 0.15563 0.15995 0.16000 Eigenvalues --- 0.16003 0.16036 0.16317 0.16632 0.17441 Eigenvalues --- 0.19861 0.20696 0.21085 0.21322 0.22377 Eigenvalues --- 0.23188 0.24647 0.24876 0.24977 0.25062 Eigenvalues --- 0.25200 0.25469 0.27330 0.28025 0.29101 Eigenvalues --- 0.29964 0.34029 0.34158 0.34204 0.34240 Eigenvalues --- 0.34347 0.34364 0.34636 0.34820 0.35034 Eigenvalues --- 0.36379 0.36973 0.38659 0.39028 0.39621 Eigenvalues --- 0.42467 0.43018 0.44633 0.45182 0.45904 Eigenvalues --- 0.46028 0.46784 0.47623 0.48971 0.50306 Eigenvalues --- 0.52474 0.52919 0.53060 0.53108 0.53332 Eigenvalues --- 0.54449 0.56602 0.57228 0.59235 0.69720 Eigenvalues --- 0.85992 0.94973 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 RFO step: Lambda=-4.95865992D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.41529 0.17441 -1.04936 0.33559 0.14669 RFO-DIIS coefs: -0.11027 0.10542 -0.01777 Iteration 1 RMS(Cart)= 0.01040464 RMS(Int)= 0.00004952 Iteration 2 RMS(Cart)= 0.00009480 RMS(Int)= 0.00003371 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.06471 -0.00092 -0.00189 -0.00037 -0.00226 3.06246 R2 3.02898 0.00072 0.00114 0.00088 0.00202 3.03100 R3 3.05541 0.00032 0.00180 -0.00030 0.00150 3.05691 R4 2.78677 0.00002 -0.00051 0.00036 -0.00015 2.78662 R5 2.70870 0.00007 0.00036 0.00014 0.00050 2.70921 R6 2.89015 -0.00028 -0.00023 -0.00071 -0.00094 2.88921 R7 2.06930 0.00007 0.00049 -0.00023 0.00026 2.06956 R8 2.07312 -0.00006 -0.00043 0.00007 -0.00036 2.07276 R9 2.73619 -0.00046 -0.00169 0.00011 -0.00158 2.73462 R10 2.90435 0.00010 0.00044 0.00040 0.00084 2.90519 R11 2.06447 0.00009 0.00012 0.00014 0.00027 2.06474 R12 2.67511 -0.00009 -0.00140 0.00094 -0.00046 2.67465 R13 2.79696 -0.00005 -0.00063 0.00023 -0.00041 2.79656 R14 2.92738 0.00002 0.00040 -0.00030 0.00010 2.92748 R15 2.06605 0.00006 0.00032 -0.00007 0.00024 2.06629 R16 2.62076 -0.00000 0.00050 -0.00035 0.00011 2.62088 R17 2.59920 0.00023 0.00133 -0.00018 0.00111 2.60031 R18 2.53207 0.00008 -0.00021 0.00021 -0.00000 2.53206 R19 2.64285 -0.00003 -0.00051 0.00024 -0.00026 2.64260 R20 2.52769 0.00003 0.00008 0.00000 0.00009 2.52778 R21 2.53541 -0.00005 -0.00012 -0.00002 -0.00014 2.53527 R22 2.05585 0.00001 -0.00000 0.00002 0.00002 2.05587 R23 2.54153 0.00010 0.00018 0.00010 0.00029 2.54182 R24 2.56246 -0.00001 0.00004 -0.00021 -0.00017 2.56229 R25 2.66713 -0.00002 -0.00039 0.00014 -0.00025 2.66687 R26 1.90697 0.00003 -0.00004 -0.00000 -0.00004 1.90693 R27 1.90808 0.00006 0.00006 -0.00002 0.00005 1.90813 R28 2.62051 -0.00000 0.00110 -0.00060 0.00055 2.62106 R29 2.49121 -0.00035 -0.00056 -0.00023 -0.00078 2.49043 R30 2.03972 -0.00012 -0.00011 -0.00005 -0.00016 2.03956 R31 2.92221 0.00009 0.00018 0.00038 0.00056 2.92277 R32 2.06183 -0.00000 -0.00025 0.00032 0.00007 2.06190 R33 2.06322 -0.00004 -0.00007 -0.00014 -0.00021 2.06301 R34 2.68330 -0.00047 -0.00184 0.00008 -0.00177 2.68153 R35 2.06589 0.00004 0.00035 -0.00014 0.00022 2.06611 R36 1.83644 0.00002 0.00008 -0.00007 0.00001 1.83645 R37 1.86544 -0.00030 -0.00082 0.00021 -0.00061 1.86483 R38 1.83446 0.00010 0.00035 -0.00008 0.00027 1.83473 A1 1.84290 -0.00008 -0.00049 -0.00070 -0.00118 1.84172 A2 1.80685 0.00011 0.00230 -0.00073 0.00158 1.80843 A3 1.94456 0.00015 -0.00036 0.00136 0.00100 1.94556 A4 1.74490 -0.00007 -0.00147 0.00088 -0.00059 1.74431 A5 2.06995 -0.00011 0.00095 -0.00104 -0.00008 2.06987 A6 2.02470 -0.00000 -0.00080 0.00010 -0.00069 2.02401 A7 2.12901 -0.00000 -0.00157 0.00015 -0.00142 2.12759 A8 1.89336 0.00010 0.00240 -0.00188 0.00052 1.89389 A9 1.92032 -0.00016 -0.00052 -0.00150 -0.00201 1.91830 A10 1.91116 -0.00002 -0.00172 0.00181 0.00009 1.91125 A11 1.95290 0.00008 -0.00021 -0.00006 -0.00026 1.95264 A12 1.89823 -0.00006 -0.00138 0.00176 0.00039 1.89862 A13 1.88754 0.00007 0.00133 -0.00003 0.00130 1.88883 A14 1.98715 -0.00017 -0.00083 0.00030 -0.00052 1.98663 A15 1.97732 0.00024 0.00170 -0.00066 0.00104 1.97836 A16 1.90815 -0.00005 0.00150 -0.00118 0.00033 1.90848 A17 1.78795 -0.00002 -0.00023 0.00017 -0.00006 1.78790 A18 1.84409 0.00013 0.00096 0.00014 0.00110 1.84519 A19 1.95325 -0.00015 -0.00340 0.00142 -0.00198 1.95127 A20 1.90545 0.00017 -0.00027 0.00077 0.00050 1.90595 A21 1.89134 -0.00009 -0.00110 0.00113 0.00002 1.89136 A22 1.86174 -0.00009 0.00067 -0.00089 -0.00022 1.86152 A23 1.87374 0.00003 -0.00103 0.00043 -0.00061 1.87314 A24 1.97404 0.00022 -0.00161 0.00150 -0.00011 1.97394 A25 1.88339 -0.00008 0.00128 -0.00101 0.00028 1.88367 A26 1.97546 -0.00001 0.00165 -0.00108 0.00057 1.97604 A27 2.24672 0.00036 0.00108 0.00056 0.00194 2.24866 A28 2.18095 -0.00016 -0.00088 0.00019 -0.00039 2.18057 A29 1.85284 -0.00019 -0.00031 -0.00030 -0.00046 1.85238 A30 2.24131 0.00011 0.00035 0.00002 0.00041 2.24172 A31 1.83237 -0.00000 -0.00004 0.00011 0.00001 1.83239 A32 2.20949 -0.00011 -0.00032 -0.00013 -0.00043 2.20907 A33 1.94292 0.00006 0.00032 -0.00011 0.00021 1.94313 A34 2.24890 0.00001 -0.00017 0.00025 0.00007 2.24896 A35 2.02185 -0.00000 0.00003 -0.00010 -0.00008 2.02177 A36 2.01242 -0.00000 0.00019 -0.00015 0.00003 2.01245 A37 2.06649 -0.00003 -0.00018 -0.00004 -0.00020 2.06629 A38 2.07362 -0.00004 -0.00023 -0.00001 -0.00024 2.07338 A39 2.07281 -0.00002 0.00003 -0.00011 -0.00009 2.07272 A40 2.13660 0.00005 0.00021 0.00011 0.00031 2.13691 A41 2.08194 0.00004 0.00112 -0.00005 0.00107 2.08301 A42 2.05307 -0.00001 -0.00005 0.00041 0.00036 2.05343 A43 2.06990 -0.00001 0.00023 0.00046 0.00068 2.07058 A44 2.02573 0.00009 0.00033 0.00013 0.00045 2.02618 A45 1.93857 0.00008 0.00028 -0.00002 0.00027 1.93884 A46 2.31880 -0.00017 -0.00061 -0.00011 -0.00071 2.31809 A47 1.81493 -0.00009 -0.00022 -0.00012 -0.00032 1.81461 A48 1.98545 0.00019 -0.00004 0.00037 0.00026 1.98572 A49 2.11105 -0.00037 -0.00135 -0.00070 -0.00202 2.10903 A50 2.18566 0.00017 0.00092 0.00047 0.00140 2.18706 A51 1.80961 -0.00003 -0.00126 0.00118 -0.00008 1.80953 A52 1.94287 -0.00003 -0.00141 -0.00015 -0.00157 1.94130 A53 1.95494 0.00003 0.00271 -0.00140 0.00132 1.95626 A54 1.95642 -0.00007 -0.00264 0.00025 -0.00240 1.95402 A55 1.92827 0.00009 0.00269 -0.00032 0.00238 1.93065 A56 1.87313 0.00002 -0.00006 0.00041 0.00035 1.87348 A57 1.78303 -0.00006 -0.00086 0.00030 -0.00056 1.78247 A58 1.94446 -0.00008 0.00031 -0.00061 -0.00030 1.94416 A59 1.97463 0.00002 -0.00077 0.00032 -0.00045 1.97418 A60 1.97064 0.00014 0.00159 -0.00022 0.00137 1.97201 A61 1.95507 -0.00004 -0.00156 0.00050 -0.00106 1.95401 A62 1.84021 0.00002 0.00123 -0.00028 0.00095 1.84116 A63 1.87338 0.00015 0.00095 0.00006 0.00101 1.87439 A64 1.98213 -0.00051 -0.00571 0.00232 -0.00338 1.97875 A65 1.90948 -0.00029 -0.00236 -0.00037 -0.00273 1.90675 D1 0.87986 0.00024 0.01901 0.00194 0.02094 0.90081 D2 -0.94577 0.00030 0.01995 0.00146 0.02141 -0.92436 D3 -3.13378 0.00015 0.01961 0.00103 0.02065 -3.11314 D4 1.23811 -0.00002 -0.00737 -0.00165 -0.00902 1.22910 D5 3.10899 0.00005 -0.00554 -0.00231 -0.00785 3.10115 D6 -0.95618 -0.00008 -0.00716 -0.00212 -0.00928 -0.96546 D7 -2.25110 -0.00002 0.00015 0.00245 0.00260 -2.24850 D8 2.13242 0.00005 0.00050 0.00311 0.00362 2.13604 D9 -0.11556 0.00025 0.00091 0.00369 0.00460 -0.11096 D10 -2.98134 -0.00002 -0.00755 0.00275 -0.00480 -2.98614 D11 -0.83978 0.00003 -0.00658 0.00052 -0.00605 -0.84584 D12 1.23255 0.00000 -0.00631 0.00069 -0.00562 1.22692 D13 0.98426 -0.00002 -0.00356 -0.00256 -0.00612 0.97814 D14 3.01830 0.00001 -0.00324 -0.00259 -0.00582 3.01248 D15 -1.07341 -0.00004 -0.00528 -0.00212 -0.00740 -1.08081 D16 -1.13743 0.00007 -0.00441 0.00062 -0.00378 -1.14121 D17 0.89661 0.00010 -0.00408 0.00060 -0.00349 0.89313 D18 3.08809 0.00005 -0.00613 0.00106 -0.00507 3.08302 D19 3.06172 -0.00002 -0.00503 -0.00045 -0.00549 3.05623 D20 -1.18743 0.00001 -0.00471 -0.00048 -0.00519 -1.19262 D21 1.00405 -0.00004 -0.00675 -0.00002 -0.00677 0.99728 D22 1.47393 0.00009 0.00015 0.00008 0.00024 1.47417 D23 -0.66768 -0.00011 -0.00131 0.00061 -0.00071 -0.66839 D24 -2.71507 0.00001 0.00218 -0.00110 0.00108 -2.71399 D25 -1.47855 0.00007 0.00315 -0.00269 0.00046 -1.47809 D26 2.69609 -0.00001 0.00163 -0.00231 -0.00068 2.69541 D27 0.62640 0.00000 0.00036 -0.00174 -0.00138 0.62502 D28 0.66970 -0.00001 0.00292 -0.00256 0.00035 0.67005 D29 -1.43885 -0.00010 0.00140 -0.00219 -0.00079 -1.43964 D30 2.77465 -0.00008 0.00013 -0.00161 -0.00149 2.77316 D31 2.63752 0.00007 0.00251 -0.00173 0.00078 2.63831 D32 0.52898 -0.00002 0.00099 -0.00135 -0.00036 0.52862 D33 -1.54071 -0.00000 -0.00028 -0.00078 -0.00106 -1.54177 D34 -1.75278 -0.00003 0.00141 -0.00063 0.00077 -1.75200 D35 0.37782 0.00013 -0.00074 0.00127 0.00053 0.37835 D36 2.50038 0.00009 0.00101 -0.00025 0.00076 2.50114 D37 2.78734 0.00015 0.00090 0.00270 0.00359 2.79093 D38 -0.26469 -0.00012 -0.01231 -0.00479 -0.01708 -0.28177 D39 0.72697 0.00018 0.00178 0.00215 0.00392 0.73089 D40 -2.32505 -0.00009 -0.01143 -0.00533 -0.01675 -2.34181 D41 -1.47207 0.00010 -0.00021 0.00326 0.00304 -1.46903 D42 1.75909 -0.00017 -0.01342 -0.00423 -0.01763 1.74146 D43 0.06730 -0.00006 0.00256 -0.00254 0.00003 0.06733 D44 -2.03934 0.00006 0.00719 -0.00345 0.00373 -2.03560 D45 2.14658 0.00004 0.00639 -0.00291 0.00348 2.15006 D46 2.14485 -0.00010 0.00070 -0.00086 -0.00015 2.14469 D47 0.03821 0.00003 0.00533 -0.00178 0.00355 0.04176 D48 -2.05906 0.00000 0.00453 -0.00123 0.00330 -2.05576 D49 -1.98943 -0.00004 0.00247 -0.00188 0.00059 -1.98884 D50 2.18712 0.00008 0.00710 -0.00280 0.00430 2.19141 D51 0.08985 0.00006 0.00630 -0.00226 0.00404 0.09389 D52 0.10401 -0.00012 -0.00655 -0.00769 -0.01424 0.08977 D53 -3.03980 -0.00010 -0.00740 -0.00735 -0.01476 -3.05456 D54 -3.11398 0.00010 0.00464 -0.00129 0.00337 -3.11061 D55 0.02539 0.00013 0.00379 -0.00095 0.00285 0.02825 D56 3.03380 -0.00003 0.00367 0.00709 0.01078 3.04458 D57 -0.06177 0.00024 0.01423 0.00394 0.01819 -0.04359 D58 -0.03507 -0.00028 -0.00706 0.00098 -0.00609 -0.04116 D59 -3.13065 0.00000 0.00350 -0.00218 0.00132 -3.12933 D60 3.13771 0.00001 -0.00041 -0.00053 -0.00094 3.13678 D61 -0.00121 -0.00003 0.00062 -0.00093 -0.00032 -0.00152 D62 -3.13925 -0.00002 0.00011 0.00007 0.00017 -3.13908 D63 -0.00983 0.00003 0.00020 0.00068 0.00087 -0.00896 D64 0.00017 0.00001 -0.00073 0.00040 -0.00033 -0.00016 D65 3.12960 0.00006 -0.00064 0.00100 0.00037 3.12997 D66 -0.00320 0.00003 0.00051 0.00083 0.00134 -0.00186 D67 -3.13794 -0.00003 -0.00314 0.00101 -0.00213 -3.14007 D68 0.00842 -0.00002 -0.00144 -0.00015 -0.00160 0.00683 D69 -3.14000 0.00004 0.00219 -0.00033 0.00186 -3.13813 D70 3.11399 -0.00003 0.00114 -0.00135 -0.00020 3.11379 D71 -0.00874 -0.00000 0.00120 -0.00049 0.00071 -0.00803 D72 2.91837 0.00005 -0.00010 0.00264 0.00254 2.92092 D73 0.19689 -0.00002 -0.00342 0.00041 -0.00301 0.19388 D74 -0.24281 0.00002 -0.00016 0.00175 0.00159 -0.24122 D75 -2.96430 -0.00006 -0.00348 -0.00048 -0.00396 -2.96826 D76 0.00496 0.00001 -0.00025 0.00037 0.00012 0.00508 D77 -3.12115 -0.00006 -0.00037 -0.00040 -0.00077 -3.12192 D78 -3.11705 0.00004 -0.00019 0.00127 0.00108 -3.11597 D79 0.04003 -0.00003 -0.00031 0.00049 0.00018 0.04021 D80 -0.01046 -0.00019 -0.00426 -0.00011 -0.00436 -0.01483 D81 3.11622 -0.00012 -0.00414 0.00064 -0.00350 3.11273 D82 0.02809 0.00029 0.00696 -0.00054 0.00642 0.03451 D83 3.12137 -0.00002 -0.00424 0.00274 -0.00149 3.11989 D84 -0.44721 0.00008 -0.00295 0.00290 -0.00005 -0.44725 D85 1.64309 0.00002 -0.00233 0.00225 -0.00008 1.64301 D86 -2.56570 0.00011 -0.00074 0.00209 0.00135 -2.56435 D87 1.65025 -0.00001 -0.00678 0.00356 -0.00321 1.64704 D88 -2.54264 -0.00008 -0.00615 0.00291 -0.00324 -2.54588 D89 -0.46824 0.00001 -0.00457 0.00275 -0.00182 -0.47006 D90 -2.54469 0.00002 -0.00677 0.00403 -0.00275 -2.54744 D91 -0.45440 -0.00004 -0.00615 0.00337 -0.00277 -0.45718 D92 1.62000 0.00005 -0.00456 0.00321 -0.00135 1.61865 D93 0.86754 -0.00006 -0.00322 -0.00073 -0.00395 0.86358 D94 -1.12716 -0.00002 -0.00333 -0.00058 -0.00391 -1.13108 D95 3.01608 -0.00007 -0.00318 -0.00089 -0.00407 3.01201 Item Value Threshold Converged? Maximum Force 0.000915 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.046584 0.001800 NO RMS Displacement 0.010393 0.001200 NO Predicted change in Energy=-2.115207D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.304284 -0.970164 0.115271 2 8 0 0.242222 -0.421449 1.638867 3 6 0 1.400138 -0.399253 2.483906 4 6 0 0.958544 -0.041027 3.903136 5 8 0 -0.054868 -0.923397 4.440264 6 6 0 0.569594 -2.064506 4.998096 7 7 0 0.462525 -3.176153 4.027112 8 6 0 1.218223 -4.336289 3.946365 9 7 0 2.166760 -4.772746 4.786094 10 6 0 2.673738 -5.942708 4.381804 11 7 0 2.352050 -6.671356 3.302221 12 6 0 1.399816 -6.203491 2.475434 13 7 0 1.091209 -6.917029 1.364532 14 1 0 0.258995 -6.685064 0.843086 15 1 0 1.464102 -7.852405 1.289757 16 6 0 0.776061 -4.975752 2.783994 17 7 0 -0.229247 -4.247439 2.165366 18 6 0 -0.396914 -3.204101 2.952853 19 1 0 -1.092942 -2.397543 2.780029 20 1 0 3.451618 -6.366090 5.013643 21 6 0 2.034416 -1.663986 5.304300 22 6 0 2.086355 -0.161515 4.940922 23 8 0 1.856983 0.686412 6.055363 24 1 0 0.945145 0.532943 6.354381 25 1 0 3.064014 0.130517 4.548132 26 1 0 2.736889 -2.251674 4.711274 27 1 0 2.290029 -1.814457 6.354930 28 1 0 0.002876 -2.341912 5.891112 29 1 0 0.512535 0.956409 3.902556 30 1 0 1.907482 -1.369109 2.446942 31 1 0 2.099064 0.367256 2.127448 32 8 0 0.992611 -2.415961 0.207437 33 1 0 0.416845 -3.097527 0.629086 34 8 0 1.515904 -0.125561 -0.544588 35 1 0 1.211906 0.274537 -1.375342 36 8 0 -1.004241 -0.852870 -0.554423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.620581 0.000000 3 C 2.671567 1.433650 0.000000 4 C 3.954652 2.405152 1.528904 0.000000 5 O 4.340132 2.861475 2.493814 1.447096 0.000000 6 C 5.010983 3.753829 3.127942 2.333385 1.415365 7 N 4.493766 3.652485 3.312367 3.176542 2.348041 8 C 5.181059 4.647914 4.203824 4.303322 3.675939 9 N 6.304366 5.704618 5.001522 4.962718 4.457882 10 C 6.967339 6.627238 5.996163 6.164484 5.713334 11 N 6.844968 6.802901 6.396487 6.801781 6.334621 12 C 5.844508 5.955828 5.804245 6.341059 5.818595 13 N 6.127407 6.556570 6.620411 7.330861 6.833538 14 H 5.761237 6.313987 6.595902 7.348232 6.799633 15 H 7.077417 7.538831 7.548480 8.252452 7.761708 16 C 4.836258 4.726307 4.628593 5.063329 4.455923 17 N 3.902317 3.890718 4.191050 4.703679 4.031727 18 C 3.678862 3.142961 3.363997 3.570062 2.744266 19 H 3.330253 2.643834 3.208784 3.320110 2.450935 20 H 7.938248 7.551694 6.797888 6.888764 6.499777 21 C 5.513690 4.265122 3.155389 2.398908 2.379105 22 C 5.207360 3.791037 2.562097 1.537360 2.327221 23 O 6.359231 4.831175 3.760676 2.443039 2.975770 24 H 6.449537 4.862205 4.007066 2.517582 2.604764 25 H 5.336466 4.090354 2.703732 2.208722 3.293903 26 H 5.355659 4.360364 3.190538 2.950010 3.103493 27 H 6.602224 5.326841 4.216578 3.305934 3.155705 28 H 5.944147 4.671943 4.163570 3.187385 2.029896 29 H 4.254242 2.663803 2.153654 1.092612 2.035865 30 H 2.857637 2.079455 1.095164 2.187416 2.832456 31 H 3.009781 2.075724 1.096857 2.149547 3.413844 32 O 1.603938 2.567129 3.068469 4.393139 4.608881 33 H 2.191426 2.865579 3.418758 4.511656 4.412984 34 O 1.617649 2.545051 3.043039 4.483308 5.287023 35 H 2.143592 3.241934 3.922145 5.293969 6.071329 36 O 1.474614 2.559358 3.901058 4.937757 5.084602 6 7 8 9 10 6 C 0.000000 7 N 1.479875 0.000000 8 C 2.586089 1.386909 0.000000 9 N 3.151261 2.455521 1.339911 0.000000 10 C 4.455075 3.559368 2.211044 1.337643 0.000000 11 N 5.222663 4.038839 2.674513 2.416802 1.341607 12 C 4.917752 3.528597 2.383916 2.823895 2.307625 13 N 6.084558 4.634516 3.652699 4.178737 3.543674 14 H 6.221747 4.742564 4.008392 4.779523 4.347943 15 H 6.931933 5.510318 4.413739 4.711942 3.830263 16 C 3.663363 2.209572 1.398402 2.446152 2.662552 17 N 3.664383 2.256613 2.296742 3.589570 4.026644 18 C 2.532949 1.376027 2.208526 3.520489 4.355546 19 H 2.791910 2.140310 3.234279 4.504614 5.414957 20 H 5.177830 4.481475 3.201128 2.059462 1.087919 21 C 1.549155 2.527588 3.106664 3.154431 4.423482 22 C 2.434175 3.543997 4.378531 4.614530 5.837793 23 O 3.216012 4.580144 5.484835 5.613324 6.885719 24 H 2.954199 4.405280 5.438983 5.665880 6.986641 25 H 3.353018 4.239490 4.870465 4.990359 6.088025 26 H 2.194189 2.548622 2.690177 2.585817 3.706248 27 H 2.205316 3.257717 3.648231 3.350808 4.591614 28 H 1.093436 2.093258 3.039186 3.436919 4.730460 29 H 3.213937 4.134740 5.339716 6.028293 7.245571 30 H 2.963428 2.801829 3.395218 4.138067 5.024804 31 H 4.061203 4.340822 5.119343 5.787279 6.725178 32 O 4.822124 3.930497 4.209293 5.281776 5.717472 33 H 4.492072 3.399243 3.630576 4.811370 5.222214 34 O 5.947802 5.596084 6.163400 7.101838 7.710325 35 H 6.819413 6.454095 7.041330 8.021852 8.598594 36 O 5.897074 5.342238 6.109881 7.344508 7.987511 11 12 13 14 15 11 N 0.000000 12 C 1.345074 0.000000 13 N 2.324804 1.355905 0.000000 14 H 3.229306 2.048889 1.009106 0.000000 15 H 2.496666 2.031964 1.009736 1.736226 0.000000 16 C 2.372209 1.411249 2.425438 2.637467 3.313801 17 N 3.718993 2.564397 3.084097 2.815817 4.077978 18 C 4.438549 3.528811 4.303848 4.122916 5.275983 19 H 5.514176 4.559810 5.215353 4.895133 6.206038 20 H 2.056988 3.267848 4.380762 5.261952 4.475118 21 C 5.402125 5.386307 6.633692 6.947358 7.398536 22 C 6.718181 6.561664 7.708298 7.917588 8.536275 23 O 7.871571 7.777895 8.966751 9.168428 9.786560 24 H 7.949653 7.786687 8.967832 9.107404 9.809882 25 H 6.951594 6.869155 7.980926 8.249100 8.769480 26 H 4.654795 4.733244 5.972812 6.384183 6.685428 27 H 5.736928 5.925081 7.237229 7.630749 7.924326 28 H 5.564626 5.341357 6.527335 6.664169 7.326199 29 H 7.869371 7.354462 8.292614 8.235093 9.237283 30 H 5.389153 4.861048 5.711159 5.792171 6.600666 31 H 7.140459 6.617005 7.393147 7.400720 8.286599 32 O 5.434533 4.433398 4.648463 4.378069 5.563151 33 H 4.864455 3.744630 3.947689 3.597380 4.913461 34 O 7.638358 6.787874 7.067471 6.821476 7.941764 35 H 8.451329 7.538477 7.696759 7.366513 8.556491 36 O 7.745526 6.602172 6.696815 6.128890 7.647693 16 17 18 19 20 16 C 0.000000 17 N 1.387006 0.000000 18 C 2.131462 1.317878 0.000000 19 H 3.184392 2.132110 1.079287 0.000000 20 H 3.750064 5.113720 5.390383 6.433616 0.000000 21 C 4.347780 4.653096 3.716534 4.085391 4.919626 22 C 5.435631 5.455318 4.401860 4.447157 6.353422 23 O 6.627998 6.620220 5.462757 5.379651 7.305191 24 H 6.566732 6.463675 5.228481 5.051488 7.461678 25 H 5.866933 5.974081 5.063854 5.176636 6.524787 26 H 3.870382 4.388928 3.717510 4.291689 4.186966 27 H 5.003745 5.460641 4.552461 4.956248 4.885253 28 H 4.145976 4.191193 3.088134 3.298902 5.371944 29 H 6.042446 5.536072 4.363356 3.884149 7.968168 30 H 3.794943 3.595786 2.988876 3.189226 5.825987 31 H 5.543386 5.168934 4.434612 4.273040 7.449662 32 O 3.638416 2.946309 3.176358 3.311812 6.689533 33 H 2.881041 2.024818 2.464438 2.719557 6.254414 34 O 5.928843 5.232521 5.036702 4.798025 8.578177 35 H 6.712345 5.921301 5.781219 5.451554 9.483320 36 O 5.595772 4.418253 4.265925 3.675928 9.014079 21 22 23 24 25 21 C 0.000000 22 C 1.546661 0.000000 23 O 2.473853 1.419003 0.000000 24 H 2.667523 1.944864 0.971810 0.000000 25 H 2.202749 1.093337 2.009400 2.813199 0.000000 26 H 1.091111 2.201067 3.348605 3.696517 2.410075 27 H 1.091697 2.184746 2.555702 2.705365 2.765230 28 H 2.220605 3.161941 3.554636 3.060601 4.157772 29 H 3.338784 2.192001 2.552454 2.525454 2.758425 30 H 2.875337 2.776727 4.153121 4.451064 2.828683 31 H 3.771275 2.862761 3.948289 4.384740 2.616655 32 O 5.256314 5.355809 6.676084 6.817859 5.442141 33 H 5.150651 5.477167 6.770279 6.799883 5.725967 34 O 6.070016 5.515209 6.658453 6.953788 5.328979 35 H 7.003715 6.391400 7.470017 7.738640 6.207946 36 O 6.649510 6.342600 7.365139 7.311098 6.599532 26 27 28 29 30 26 H 0.000000 27 H 1.758535 0.000000 28 H 2.979092 2.392573 0.000000 29 H 3.986674 4.105036 3.884974 0.000000 30 H 2.567886 3.951841 4.054155 3.077778 0.000000 31 H 3.733868 4.761086 5.089083 2.452587 1.775878 32 O 4.832603 6.311638 5.769682 5.025659 2.635957 33 H 4.770989 6.159576 5.332096 5.211445 2.917881 34 O 5.799590 7.145277 6.972782 4.685562 3.263280 35 H 6.764186 8.079811 7.817219 5.367521 4.218442 36 O 6.609105 7.714662 6.691521 5.043685 4.213410 31 32 33 34 35 31 H 0.000000 32 O 3.557664 0.000000 33 H 4.132756 0.986827 0.000000 34 O 2.778978 2.466841 3.379056 0.000000 35 H 3.614579 3.129226 4.002583 0.970899 0.000000 36 O 4.279210 2.647849 2.908378 2.623014 2.618447 36 36 O 0.000000 Stoichiometry C10H14N5O6P Framework group C1[X(C10H14N5O6P)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.220471 -2.223200 0.127860 2 8 0 2.392998 -0.657717 -0.253951 3 6 0 2.039572 0.388516 0.660292 4 6 0 2.110979 1.724482 -0.079736 5 8 0 1.287829 1.778879 -1.268665 6 6 0 -0.033572 2.131558 -0.904284 7 7 0 -0.852729 0.899522 -0.871126 8 6 0 -2.059760 0.674676 -0.226117 9 7 0 -2.820702 1.549124 0.445947 10 6 0 -3.922806 0.964679 0.928731 11 7 0 -4.316448 -0.312878 0.815574 12 6 0 -3.527901 -1.167568 0.139613 13 7 0 -3.901534 -2.467759 0.048080 14 1 0 -3.430109 -3.072831 -0.607619 15 1 0 -4.837045 -2.708340 0.342201 16 6 0 -2.330060 -0.682507 -0.427411 17 7 0 -1.333288 -1.283315 -1.181905 18 6 0 -0.494822 -0.300345 -1.441800 19 1 0 0.424462 -0.395510 -1.999223 20 1 0 -4.596100 1.610937 1.487832 21 6 0 0.058592 2.837317 0.471686 22 6 0 1.579183 2.907464 0.745625 23 8 0 2.161413 4.132578 0.328882 24 1 0 2.079271 4.179107 -0.638331 25 1 0 1.806798 2.823715 1.811722 26 1 0 -0.469027 2.272258 1.241654 27 1 0 -0.374548 3.839153 0.448963 28 1 0 -0.427905 2.776735 -1.694125 29 1 0 3.134947 1.895246 -0.420514 30 1 0 1.041844 0.202837 1.071931 31 1 0 2.755515 0.406276 1.491079 32 8 0 0.708180 -2.375989 0.639963 33 1 0 0.039775 -2.283654 -0.080131 34 8 0 3.006990 -2.360957 1.534700 35 1 0 3.634475 -3.099787 1.479590 36 8 0 2.688470 -3.099373 -0.961995 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3147786 0.2369144 0.1526517 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 696 primitive gaussians, 362 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2163.3523254937 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 7.54D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-13362/484768/Gau-2426.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999994 0.000244 -0.000075 0.003483 Ang= 0.40 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1456.02987363 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000184704 0.000658749 0.000486092 2 8 -0.000081740 -0.000243313 -0.000332253 3 6 0.000133035 0.000080931 0.000195019 4 6 -0.000205796 -0.000184729 0.000021427 5 8 0.000120412 0.000142560 -0.000113418 6 6 -0.000011963 -0.000300319 0.000105037 7 7 0.000466513 0.000446420 -0.000213203 8 6 -0.000431785 -0.000055121 0.000233244 9 7 0.000069807 -0.000076165 0.000039699 10 6 0.000155034 0.000131258 -0.000167957 11 7 -0.000023969 -0.000063535 0.000101018 12 6 0.000018868 0.000021356 -0.000191117 13 7 -0.000037658 -0.000037490 0.000122391 14 1 0.000024328 0.000050799 -0.000032003 15 1 0.000013291 -0.000002149 -0.000009704 16 6 -0.000076886 0.000144996 -0.000098129 17 7 -0.000034101 -0.000004119 0.000144189 18 6 -0.000065164 -0.000244532 -0.000075216 19 1 0.000074718 0.000063500 0.000074899 20 1 -0.000055254 -0.000043807 0.000048757 21 6 -0.000019700 0.000045322 -0.000031484 22 6 0.000081454 0.000100251 0.000138922 23 8 0.000014998 -0.000061364 -0.000032245 24 1 -0.000003385 0.000034079 -0.000009955 25 1 -0.000026000 -0.000002075 -0.000034450 26 1 0.000008242 -0.000003147 -0.000000408 27 1 -0.000046962 0.000021799 0.000012619 28 1 -0.000018213 -0.000031727 -0.000019939 29 1 -0.000011446 0.000031275 -0.000052583 30 1 -0.000028195 -0.000030815 -0.000056950 31 1 -0.000012978 -0.000019255 -0.000021173 32 8 -0.000016811 -0.000401558 0.000037104 33 1 0.000213210 0.000069551 -0.000134904 34 8 0.000136177 -0.000279009 -0.000036863 35 1 -0.000093163 0.000129997 0.000057472 36 8 -0.000044212 -0.000088616 -0.000153936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000658749 RMS 0.000156221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000381402 RMS 0.000094938 Search for a local minimum. Step number 17 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 DE= -3.30D-05 DEPred=-2.12D-05 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 6.50D-02 DXNew= 1.3130D+00 1.9491D-01 Trust test= 1.56D+00 RLast= 6.50D-02 DXMaxT set to 7.81D-01 ITU= 1 1 1 1 1 1 0 1 1 0 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00266 0.00297 0.00452 0.00670 0.00972 Eigenvalues --- 0.01336 0.01486 0.01684 0.02009 0.02062 Eigenvalues --- 0.02148 0.02192 0.02232 0.02310 0.02343 Eigenvalues --- 0.02483 0.02771 0.02900 0.03042 0.03258 Eigenvalues --- 0.03584 0.03965 0.04218 0.04851 0.04866 Eigenvalues --- 0.05394 0.05421 0.05885 0.05973 0.06288 Eigenvalues --- 0.06730 0.06892 0.07635 0.08352 0.08819 Eigenvalues --- 0.10576 0.11188 0.12165 0.12812 0.13511 Eigenvalues --- 0.14352 0.15093 0.15545 0.15900 0.16000 Eigenvalues --- 0.16001 0.16004 0.16077 0.16676 0.17280 Eigenvalues --- 0.19766 0.21043 0.21338 0.21668 0.22379 Eigenvalues --- 0.23195 0.24581 0.24876 0.24983 0.25046 Eigenvalues --- 0.25117 0.25461 0.27388 0.28015 0.28839 Eigenvalues --- 0.29850 0.34077 0.34172 0.34211 0.34243 Eigenvalues --- 0.34345 0.34388 0.34639 0.34884 0.35034 Eigenvalues --- 0.36328 0.37065 0.38499 0.39403 0.39613 Eigenvalues --- 0.42367 0.42935 0.44681 0.45182 0.45904 Eigenvalues --- 0.46022 0.46823 0.47653 0.49070 0.50280 Eigenvalues --- 0.52447 0.52898 0.53056 0.53109 0.53364 Eigenvalues --- 0.54437 0.56602 0.57231 0.58895 0.66536 Eigenvalues --- 0.85961 1.00685 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.91845544D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86084 0.64211 -0.53518 -0.35557 0.67051 RFO-DIIS coefs: -0.28095 0.00699 -0.04709 0.03835 Iteration 1 RMS(Cart)= 0.00319581 RMS(Int)= 0.00001019 Iteration 2 RMS(Cart)= 0.00001082 RMS(Int)= 0.00000907 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000907 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.06246 -0.00027 -0.00102 0.00003 -0.00099 3.06146 R2 3.03100 0.00038 0.00122 -0.00026 0.00096 3.03196 R3 3.05691 -0.00005 0.00084 -0.00047 0.00037 3.05728 R4 2.78662 0.00010 -0.00022 0.00025 0.00003 2.78665 R5 2.70921 0.00011 0.00037 0.00002 0.00039 2.70960 R6 2.88921 -0.00000 -0.00033 0.00018 -0.00015 2.88906 R7 2.06956 0.00002 0.00017 -0.00006 0.00012 2.06968 R8 2.07276 -0.00001 -0.00017 0.00002 -0.00015 2.07261 R9 2.73462 -0.00026 -0.00104 0.00013 -0.00091 2.73371 R10 2.90519 0.00009 0.00025 0.00021 0.00045 2.90564 R11 2.06474 0.00003 0.00020 -0.00010 0.00010 2.06484 R12 2.67465 -0.00006 -0.00075 0.00069 -0.00006 2.67459 R13 2.79656 -0.00024 -0.00016 -0.00044 -0.00060 2.79595 R14 2.92748 -0.00004 0.00032 -0.00038 -0.00005 2.92743 R15 2.06629 0.00000 0.00016 -0.00012 0.00004 2.06633 R16 2.62088 -0.00011 0.00021 -0.00033 -0.00013 2.62075 R17 2.60031 -0.00003 0.00068 -0.00038 0.00030 2.60061 R18 2.53206 0.00008 -0.00005 0.00012 0.00006 2.53213 R19 2.64260 0.00009 -0.00018 0.00016 -0.00002 2.64257 R20 2.52778 0.00000 0.00006 -0.00004 0.00002 2.52780 R21 2.53527 -0.00001 -0.00006 0.00001 -0.00005 2.53522 R22 2.05587 0.00001 -0.00000 0.00002 0.00002 2.05589 R23 2.54182 0.00005 0.00013 0.00001 0.00014 2.54196 R24 2.56229 -0.00007 -0.00001 -0.00012 -0.00013 2.56216 R25 2.66687 0.00002 -0.00015 0.00009 -0.00007 2.66681 R26 1.90693 0.00001 0.00001 -0.00002 -0.00001 1.90692 R27 1.90813 0.00001 0.00006 -0.00005 0.00001 1.90813 R28 2.62106 -0.00013 0.00060 -0.00057 0.00003 2.62109 R29 2.49043 -0.00018 -0.00023 -0.00014 -0.00036 2.49007 R30 2.03956 -0.00001 -0.00010 0.00001 -0.00009 2.03947 R31 2.92277 0.00003 0.00022 -0.00004 0.00019 2.92295 R32 2.06190 0.00001 -0.00013 0.00023 0.00010 2.06200 R33 2.06301 -0.00000 -0.00004 -0.00002 -0.00007 2.06294 R34 2.68153 -0.00005 -0.00123 0.00068 -0.00055 2.68098 R35 2.06611 -0.00001 0.00018 -0.00014 0.00004 2.06615 R36 1.83645 -0.00001 0.00003 -0.00004 -0.00001 1.83644 R37 1.86483 -0.00023 -0.00015 -0.00028 -0.00044 1.86440 R38 1.83473 0.00003 0.00024 -0.00014 0.00010 1.83483 A1 1.84172 0.00023 0.00089 -0.00073 0.00016 1.84188 A2 1.80843 -0.00006 0.00090 -0.00049 0.00041 1.80883 A3 1.94556 0.00007 -0.00014 0.00091 0.00077 1.94633 A4 1.74431 -0.00022 -0.00055 -0.00019 -0.00074 1.74357 A5 2.06987 -0.00007 -0.00008 -0.00029 -0.00038 2.06949 A6 2.02401 0.00004 -0.00079 0.00057 -0.00022 2.02379 A7 2.12759 -0.00007 0.00024 -0.00054 -0.00029 2.12730 A8 1.89389 0.00014 0.00096 -0.00065 0.00031 1.89419 A9 1.91830 -0.00015 -0.00007 -0.00050 -0.00057 1.91773 A10 1.91125 -0.00001 -0.00063 0.00014 -0.00049 1.91077 A11 1.95264 0.00009 -0.00001 0.00040 0.00039 1.95302 A12 1.89862 -0.00009 -0.00084 0.00090 0.00006 1.89867 A13 1.88883 0.00001 0.00055 -0.00026 0.00029 1.88913 A14 1.98663 0.00006 -0.00041 0.00021 -0.00020 1.98643 A15 1.97836 -0.00010 0.00091 -0.00067 0.00024 1.97859 A16 1.90848 0.00002 0.00046 -0.00041 0.00006 1.90854 A17 1.78790 0.00004 -0.00004 0.00004 -0.00000 1.78789 A18 1.84519 -0.00005 0.00074 -0.00031 0.00043 1.84562 A19 1.95127 0.00004 -0.00178 0.00125 -0.00053 1.95075 A20 1.90595 0.00001 -0.00013 -0.00027 -0.00039 1.90556 A21 1.89136 -0.00033 -0.00099 0.00027 -0.00072 1.89064 A22 1.86152 0.00002 0.00018 -0.00026 -0.00007 1.86145 A23 1.87314 0.00007 -0.00017 0.00029 0.00012 1.87326 A24 1.97394 0.00028 -0.00041 0.00038 -0.00004 1.97390 A25 1.88367 -0.00003 0.00052 -0.00028 0.00025 1.88391 A26 1.97604 -0.00005 0.00079 -0.00038 0.00041 1.97645 A27 2.24866 0.00038 0.00072 0.00005 0.00082 2.24948 A28 2.18057 -0.00034 -0.00037 -0.00001 -0.00034 2.18023 A29 1.85238 -0.00003 -0.00013 0.00000 -0.00011 1.85227 A30 2.24172 0.00010 0.00018 0.00003 0.00023 2.24196 A31 1.83239 -0.00006 -0.00005 -0.00002 -0.00008 1.83230 A32 2.20907 -0.00004 -0.00015 -0.00001 -0.00015 2.20892 A33 1.94313 0.00000 0.00013 -0.00009 0.00003 1.94316 A34 2.24896 0.00003 -0.00005 0.00013 0.00007 2.24904 A35 2.02177 -0.00001 0.00002 -0.00007 -0.00006 2.02171 A36 2.01245 -0.00001 0.00006 -0.00007 -0.00001 2.01243 A37 2.06629 0.00001 -0.00007 -0.00001 -0.00008 2.06621 A38 2.07338 0.00000 -0.00013 0.00008 -0.00004 2.07334 A39 2.07272 -0.00001 -0.00002 -0.00002 -0.00004 2.07268 A40 2.13691 0.00000 0.00015 -0.00006 0.00009 2.13700 A41 2.08301 -0.00001 0.00044 -0.00010 0.00034 2.08335 A42 2.05343 0.00002 -0.00016 0.00041 0.00026 2.05368 A43 2.07058 0.00001 0.00001 0.00036 0.00038 2.07096 A44 2.02618 0.00001 0.00016 -0.00001 0.00015 2.02633 A45 1.93884 0.00005 0.00018 -0.00004 0.00013 1.93897 A46 2.31809 -0.00006 -0.00035 0.00006 -0.00028 2.31780 A47 1.81461 -0.00006 -0.00016 0.00005 -0.00012 1.81449 A48 1.98572 0.00011 0.00003 0.00010 0.00009 1.98580 A49 2.10903 -0.00017 -0.00096 0.00013 -0.00086 2.10817 A50 2.18706 0.00006 0.00078 -0.00009 0.00066 2.18772 A51 1.80953 -0.00003 -0.00051 0.00051 0.00001 1.80954 A52 1.94130 0.00002 -0.00088 0.00049 -0.00040 1.94090 A53 1.95626 -0.00002 0.00133 -0.00119 0.00014 1.95639 A54 1.95402 -0.00003 -0.00182 0.00131 -0.00052 1.95349 A55 1.93065 0.00005 0.00175 -0.00123 0.00052 1.93116 A56 1.87348 0.00001 0.00014 0.00010 0.00025 1.87372 A57 1.78247 -0.00009 -0.00041 -0.00001 -0.00041 1.78206 A58 1.94416 0.00004 -0.00003 0.00018 0.00014 1.94430 A59 1.97418 0.00001 -0.00035 0.00014 -0.00022 1.97397 A60 1.97201 0.00007 0.00075 -0.00025 0.00050 1.97251 A61 1.95401 0.00000 -0.00063 0.00028 -0.00035 1.95366 A62 1.84116 -0.00002 0.00064 -0.00031 0.00033 1.84149 A63 1.87439 0.00003 0.00066 -0.00035 0.00031 1.87470 A64 1.97875 0.00023 -0.00335 0.00272 -0.00063 1.97812 A65 1.90675 -0.00007 -0.00108 0.00001 -0.00108 1.90568 D1 0.90081 -0.00013 0.00818 -0.00043 0.00775 0.90856 D2 -0.92436 0.00006 0.00818 0.00019 0.00837 -0.91599 D3 -3.11314 0.00000 0.00864 -0.00072 0.00792 -3.10521 D4 1.22910 0.00013 -0.00412 0.00241 -0.00171 1.22739 D5 3.10115 0.00004 -0.00311 0.00162 -0.00148 3.09966 D6 -0.96546 -0.00013 -0.00464 0.00203 -0.00261 -0.96807 D7 -2.24850 0.00012 0.00109 0.00166 0.00275 -2.24576 D8 2.13604 -0.00004 0.00007 0.00263 0.00270 2.13874 D9 -0.11096 0.00020 0.00109 0.00280 0.00388 -0.10707 D10 -2.98614 -0.00017 -0.00309 -0.00259 -0.00568 -2.99182 D11 -0.84584 -0.00006 -0.00253 -0.00283 -0.00537 -0.85120 D12 1.22692 -0.00015 -0.00228 -0.00337 -0.00565 1.22128 D13 0.97814 -0.00006 0.00046 -0.00135 -0.00089 0.97724 D14 3.01248 -0.00004 0.00076 -0.00164 -0.00087 3.01161 D15 -1.08081 -0.00005 -0.00054 -0.00081 -0.00135 -1.08216 D16 -1.14121 -0.00003 -0.00009 -0.00054 -0.00063 -1.14185 D17 0.89313 -0.00001 0.00021 -0.00082 -0.00061 0.89252 D18 3.08302 -0.00002 -0.00109 0.00001 -0.00108 3.08194 D19 3.05623 -0.00003 -0.00022 -0.00105 -0.00127 3.05496 D20 -1.19262 -0.00002 0.00008 -0.00133 -0.00125 -1.19386 D21 0.99728 -0.00002 -0.00122 -0.00050 -0.00172 0.99556 D22 1.47417 -0.00014 -0.00022 -0.00136 -0.00158 1.47259 D23 -0.66839 -0.00007 -0.00108 -0.00068 -0.00176 -0.67015 D24 -2.71399 -0.00011 0.00061 -0.00195 -0.00134 -2.71533 D25 -1.47809 0.00003 0.00107 -0.00037 0.00070 -1.47738 D26 2.69541 -0.00001 0.00044 -0.00015 0.00029 2.69570 D27 0.62502 -0.00002 -0.00012 0.00004 -0.00008 0.62494 D28 0.67005 0.00007 0.00104 -0.00046 0.00058 0.67064 D29 -1.43964 0.00003 0.00041 -0.00024 0.00017 -1.43947 D30 2.77316 0.00002 -0.00015 -0.00005 -0.00020 2.77296 D31 2.63831 0.00005 0.00115 -0.00029 0.00086 2.63917 D32 0.52862 0.00000 0.00052 -0.00007 0.00045 0.52907 D33 -1.54177 -0.00000 -0.00004 0.00011 0.00008 -1.54169 D34 -1.75200 -0.00014 0.00158 0.00106 0.00264 -1.74936 D35 0.37835 0.00003 0.00063 0.00151 0.00214 0.38050 D36 2.50114 0.00003 0.00157 0.00108 0.00266 2.50379 D37 2.79093 0.00009 0.00464 -0.00032 0.00433 2.79525 D38 -0.28177 -0.00001 -0.00324 -0.00120 -0.00444 -0.28620 D39 0.73089 0.00011 0.00533 -0.00041 0.00491 0.73580 D40 -2.34181 0.00001 -0.00255 -0.00129 -0.00385 -2.34565 D41 -1.46903 -0.00001 0.00420 0.00003 0.00422 -1.46481 D42 1.74146 -0.00011 -0.00368 -0.00086 -0.00454 1.73692 D43 0.06733 0.00004 0.00010 -0.00170 -0.00160 0.06573 D44 -2.03560 0.00008 0.00304 -0.00381 -0.00078 -2.03638 D45 2.15006 0.00007 0.00255 -0.00346 -0.00091 2.14915 D46 2.14469 -0.00019 -0.00125 -0.00131 -0.00256 2.14214 D47 0.04176 -0.00014 0.00169 -0.00342 -0.00174 0.04003 D48 -2.05576 -0.00015 0.00120 -0.00307 -0.00187 -2.05763 D49 -1.98884 -0.00004 -0.00025 -0.00168 -0.00194 -1.99078 D50 2.19141 0.00001 0.00268 -0.00379 -0.00111 2.19030 D51 0.09389 -0.00000 0.00219 -0.00344 -0.00125 0.09264 D52 0.08977 -0.00008 -0.00397 -0.00297 -0.00696 0.08281 D53 -3.05456 -0.00001 -0.00360 -0.00179 -0.00542 -3.05998 D54 -3.11061 -0.00001 0.00272 -0.00222 0.00050 -3.11011 D55 0.02825 0.00007 0.00308 -0.00103 0.00205 0.03029 D56 3.04458 0.00006 0.00214 0.00266 0.00478 3.04936 D57 -0.04359 0.00007 0.00689 0.00002 0.00687 -0.03672 D58 -0.04116 -0.00004 -0.00430 0.00194 -0.00235 -0.04351 D59 -3.12933 -0.00003 0.00045 -0.00070 -0.00026 -3.12959 D60 3.13678 0.00009 0.00065 0.00055 0.00120 3.13798 D61 -0.00152 0.00000 0.00022 -0.00087 -0.00065 -0.00218 D62 -3.13908 -0.00005 -0.00065 -0.00059 -0.00123 -3.14032 D63 -0.00896 -0.00007 -0.00117 -0.00008 -0.00125 -0.01021 D64 -0.00016 0.00002 -0.00029 0.00057 0.00027 0.00011 D65 3.12997 -0.00000 -0.00081 0.00107 0.00025 3.13022 D66 -0.00186 -0.00004 0.00017 0.00038 0.00055 -0.00132 D67 -3.14007 0.00009 -0.00090 0.00102 0.00012 -3.13995 D68 0.00683 0.00007 -0.00044 0.00041 -0.00003 0.00680 D69 -3.13813 -0.00007 0.00062 -0.00023 0.00039 -3.13775 D70 3.11379 -0.00002 0.00044 -0.00058 -0.00014 3.11365 D71 -0.00803 -0.00004 0.00032 -0.00074 -0.00042 -0.00845 D72 2.92092 0.00004 -0.00051 0.00191 0.00140 2.92232 D73 0.19388 -0.00002 -0.00128 0.00007 -0.00121 0.19267 D74 -0.24122 0.00006 -0.00038 0.00208 0.00169 -0.23952 D75 -2.96826 0.00000 -0.00116 0.00024 -0.00092 -2.96918 D76 0.00508 0.00000 0.00000 0.00031 0.00031 0.00539 D77 -3.12192 0.00003 0.00066 -0.00033 0.00033 -3.12160 D78 -3.11597 -0.00002 -0.00012 0.00014 0.00002 -3.11595 D79 0.04021 0.00001 0.00053 -0.00050 0.00003 0.04024 D80 -0.01483 0.00005 -0.00132 0.00120 -0.00012 -0.01494 D81 3.11273 0.00002 -0.00195 0.00182 -0.00013 3.11259 D82 0.03451 -0.00000 0.00346 -0.00193 0.00152 0.03604 D83 3.11989 -0.00003 -0.00155 0.00086 -0.00073 3.11916 D84 -0.44725 -0.00002 -0.00050 0.00127 0.00077 -0.44649 D85 1.64301 -0.00000 -0.00042 0.00135 0.00093 1.64393 D86 -2.56435 0.00003 0.00049 0.00097 0.00145 -2.56290 D87 1.64704 -0.00003 -0.00281 0.00283 0.00003 1.64707 D88 -2.54588 -0.00001 -0.00273 0.00291 0.00019 -2.54570 D89 -0.47006 0.00002 -0.00182 0.00253 0.00071 -0.46935 D90 -2.54744 -0.00001 -0.00265 0.00299 0.00034 -2.54710 D91 -0.45718 0.00001 -0.00257 0.00307 0.00050 -0.45668 D92 1.61865 0.00004 -0.00166 0.00269 0.00102 1.61967 D93 0.86358 -0.00004 -0.00252 0.00060 -0.00192 0.86167 D94 -1.13108 0.00001 -0.00245 0.00065 -0.00180 -1.13288 D95 3.01201 -0.00002 -0.00255 0.00067 -0.00189 3.01012 Item Value Threshold Converged? Maximum Force 0.000381 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.013172 0.001800 NO RMS Displacement 0.003194 0.001200 NO Predicted change in Energy=-7.161636D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.305128 -0.971061 0.115048 2 8 0 0.240231 -0.427229 1.639718 3 6 0 1.398457 -0.401413 2.484582 4 6 0 0.956958 -0.041723 3.903385 5 8 0 -0.055050 -0.924256 4.441596 6 6 0 0.571109 -2.064759 4.998679 7 7 0 0.466414 -3.174677 4.025948 8 6 0 1.220336 -4.335916 3.945581 9 7 0 2.170337 -4.772344 4.783723 10 6 0 2.675678 -5.943018 4.379400 11 7 0 2.351727 -6.672158 3.300860 12 6 0 1.398502 -6.204017 2.475253 13 7 0 1.087687 -6.917943 1.365302 14 1 0 0.255566 -6.685146 0.844090 15 1 0 1.460551 -7.853273 1.289775 16 6 0 0.775948 -4.975838 2.784327 17 7 0 -0.230109 -4.247554 2.166843 18 6 0 -0.396090 -3.203923 2.953979 19 1 0 -1.091402 -2.396591 2.782172 20 1 0 3.454488 -6.366399 5.010107 21 6 0 2.035087 -1.661928 5.305768 22 6 0 2.085164 -0.159531 4.941405 23 8 0 1.855001 0.689220 6.054686 24 1 0 0.942869 0.536471 6.353153 25 1 0 3.062407 0.132971 4.547868 26 1 0 2.738545 -2.248664 4.712873 27 1 0 2.290423 -1.811922 6.356496 28 1 0 0.004270 -2.344318 5.890971 29 1 0 0.510317 0.955488 3.901729 30 1 0 1.907422 -1.370521 2.448464 31 1 0 2.095433 0.365927 2.126347 32 8 0 0.990616 -2.418958 0.204169 33 1 0 0.412737 -3.099843 0.623482 34 8 0 1.520749 -0.127624 -0.539400 35 1 0 1.218172 0.277347 -1.368372 36 8 0 -1.000954 -0.849336 -0.558648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.620057 0.000000 3 C 2.671059 1.433857 0.000000 4 C 3.954750 2.405514 1.528823 0.000000 5 O 4.341766 2.860900 2.493181 1.446615 0.000000 6 C 5.011664 3.751481 3.126006 2.332643 1.415332 7 N 4.491890 3.646056 3.306888 3.173493 2.347144 8 C 5.180042 4.642784 4.200781 4.302469 3.675876 9 N 6.302799 5.700009 4.998689 4.962465 4.458383 10 C 6.965957 6.622778 5.994249 6.164890 5.713906 11 N 6.844011 6.798305 6.395099 6.802286 6.335001 12 C 5.843788 5.950713 5.802611 6.341008 5.818522 13 N 6.127067 6.551554 6.619255 7.330850 6.833280 14 H 5.760619 6.308311 6.594143 7.347537 6.798999 15 H 7.076711 7.533776 7.547294 8.252568 7.761592 16 C 4.835799 4.720907 4.626308 5.062662 4.455605 17 N 3.902787 3.885096 4.188793 4.702523 4.031061 18 C 3.679253 3.137230 3.360773 3.568139 2.743391 19 H 3.331063 2.637582 3.204480 3.316368 2.448567 20 H 7.936608 7.547497 6.796072 6.889413 6.500537 21 C 5.514855 4.264494 3.154883 2.398771 2.378997 22 C 5.207766 3.791645 2.562431 1.537600 2.327044 23 O 6.359082 4.831757 3.760792 2.443124 2.975510 24 H 6.449288 4.861984 4.006623 2.517116 2.604538 25 H 5.335856 4.090945 2.703968 2.208799 3.293564 26 H 5.356658 4.359298 3.189586 2.949562 3.103518 27 H 6.603341 5.326223 4.216261 3.305978 3.155319 28 H 5.944547 4.669482 4.161986 3.187484 2.029971 29 H 4.253544 2.664872 2.153666 1.092666 2.035813 30 H 2.858626 2.079277 1.095226 2.187666 2.832495 31 H 3.006335 2.075494 1.096777 2.149458 3.413140 32 O 1.604445 2.567268 3.071987 4.397338 4.613387 33 H 2.191300 2.864500 3.422990 4.517304 4.419276 34 O 1.617845 2.545200 3.038812 4.479238 5.284703 35 H 2.143060 3.240586 3.916436 5.287859 6.068004 36 O 1.474630 2.559596 3.901161 4.939170 5.089478 6 7 8 9 10 6 C 0.000000 7 N 1.479555 0.000000 8 C 2.586245 1.386843 0.000000 9 N 3.151944 2.455629 1.339945 0.000000 10 C 4.455739 3.559423 2.211108 1.337656 0.000000 11 N 5.223152 4.038878 2.674648 2.416832 1.341580 12 C 4.917897 3.528504 2.383990 2.823907 2.307613 13 N 6.084544 4.634335 3.652711 4.178675 3.543583 14 H 6.221588 4.742581 4.008605 4.779735 4.348116 15 H 6.932097 5.510374 4.413934 4.712069 3.830326 16 C 3.663290 2.209438 1.398389 2.446082 2.662456 17 N 3.664129 2.256653 2.296847 3.589653 4.026612 18 C 2.532581 1.376186 2.208510 3.520576 4.355483 19 H 2.790512 2.139903 3.233981 4.504370 5.414718 20 H 5.178620 4.481545 3.201173 2.059443 1.087928 21 C 1.549131 2.527268 3.108719 3.156820 4.426765 22 C 2.434243 3.542530 4.379701 4.616293 5.840658 23 O 3.216820 4.579700 5.486630 5.616357 6.889606 24 H 2.956215 4.406304 5.441833 5.670389 6.991574 25 H 3.352583 4.236994 4.871029 4.991346 6.090615 26 H 2.193920 2.547930 2.692641 2.587826 3.709907 27 H 2.205364 3.258153 3.650772 3.354420 4.596007 28 H 1.093456 2.093176 3.038063 3.437027 4.729896 29 H 3.213859 4.132266 5.339008 6.028403 7.246126 30 H 2.961638 2.796416 3.392199 4.134605 5.022595 31 H 4.059814 4.335674 5.116906 5.785248 6.724264 32 O 4.825844 3.930890 4.210185 5.282280 5.717604 33 H 4.498759 3.403713 3.635441 4.816018 5.226038 34 O 5.943453 5.589146 6.157517 7.094436 7.703718 35 H 6.814946 6.448279 7.037065 8.015876 8.593844 36 O 5.901909 5.345924 6.113792 7.347653 7.990466 11 12 13 14 15 11 N 0.000000 12 C 1.345148 0.000000 13 N 2.324778 1.355834 0.000000 14 H 3.229517 2.049019 1.009100 0.000000 15 H 2.496737 2.032057 1.009740 1.736417 0.000000 16 C 2.372213 1.411213 2.425404 2.637622 3.313910 17 N 3.718949 2.564222 3.083834 2.815566 4.077842 18 C 4.438411 3.528499 4.303422 4.122524 5.275714 19 H 5.514042 4.559639 5.215226 4.895119 6.206053 20 H 2.056962 3.267864 4.380702 5.262167 4.475204 21 C 5.405768 5.389585 6.637057 6.950250 7.402097 22 C 6.721366 6.564238 7.711006 7.919538 8.539217 23 O 7.875289 7.780581 8.969282 9.170048 9.789492 24 H 7.953975 7.789730 8.970392 9.109002 9.812931 25 H 6.954846 6.871807 7.983961 8.251245 8.772754 26 H 4.659475 4.737877 5.977770 6.388665 6.690480 27 H 5.741303 5.928749 7.240859 7.633844 7.928321 28 H 5.563222 5.339316 6.524839 6.661603 7.323958 29 H 7.869741 7.354061 8.292028 8.233671 9.236857 30 H 5.388075 4.860288 5.711313 5.792053 6.600631 31 H 7.140015 6.616012 7.392531 7.399117 8.286024 32 O 5.434320 4.432929 4.647421 4.376090 5.561579 33 H 4.867184 3.746556 3.947625 3.595521 4.912938 34 O 7.633417 6.784219 7.065682 6.820251 7.939469 35 H 8.448805 7.537509 7.698195 7.368711 8.557539 36 O 7.748648 6.605645 6.700149 6.132144 7.650543 16 17 18 19 20 16 C 0.000000 17 N 1.387023 0.000000 18 C 2.131229 1.317687 0.000000 19 H 3.184260 2.132257 1.079241 0.000000 20 H 3.749978 5.113698 5.390350 6.433365 0.000000 21 C 4.350298 4.655043 3.717429 4.084507 4.922820 22 C 5.437265 5.456246 4.401682 4.444918 6.356491 23 O 6.629667 6.620781 5.462449 5.377068 7.309669 24 H 6.568861 6.464361 5.228551 5.049061 7.467370 25 H 5.868382 5.974859 5.063254 5.174021 6.527573 26 H 3.874088 4.392122 3.719162 4.291618 4.190067 27 H 5.006435 5.462470 4.553256 4.955236 4.889894 28 H 4.143866 4.188839 3.086281 3.296644 5.371877 29 H 6.041504 5.534411 4.361250 3.880122 7.969107 30 H 3.793593 3.595229 2.987151 3.187024 5.823592 31 H 5.541519 5.166623 4.431308 4.268200 7.448981 32 O 3.638809 2.947206 3.178141 3.313820 6.689544 33 H 2.884533 2.027919 2.469059 2.723406 6.258204 34 O 5.925121 5.230973 5.034042 4.796288 8.570804 35 H 6.710918 5.921992 5.779948 5.450788 9.477630 36 O 5.600078 4.423843 4.271825 3.682833 9.016650 21 22 23 24 25 21 C 0.000000 22 C 1.546760 0.000000 23 O 2.474107 1.418713 0.000000 24 H 2.668879 1.944811 0.971802 0.000000 25 H 2.202604 1.093358 2.009413 2.813238 0.000000 26 H 1.091163 2.200821 3.348473 3.697560 2.409212 27 H 1.091661 2.185180 2.556637 2.707557 2.765810 28 H 2.220887 3.163083 3.557297 3.064886 4.158496 29 H 3.338729 2.191880 2.552312 2.524313 2.758113 30 H 2.874961 2.777201 4.153326 4.451245 2.828776 31 H 3.771545 2.863697 3.948945 4.384447 2.617836 32 O 5.262160 5.361385 6.681054 6.822525 5.447236 33 H 5.159789 5.485154 6.777544 6.806832 5.733467 34 O 6.065032 5.509882 6.652888 6.948543 5.322115 35 H 6.998019 6.384028 7.461700 7.730775 6.198704 36 O 6.653512 6.344332 7.366127 7.312449 6.599419 26 27 28 29 30 26 H 0.000000 27 H 1.758707 0.000000 28 H 2.978813 2.393043 0.000000 29 H 3.986169 4.105267 3.886115 0.000000 30 H 2.566993 3.951486 4.052299 3.078018 0.000000 31 H 3.733604 4.761849 5.088299 2.451969 1.776052 32 O 4.838664 6.317366 5.772190 5.028869 2.641328 33 H 4.780901 6.168622 5.337051 5.215566 2.924927 34 O 5.793808 7.140212 6.968724 4.681637 3.259085 35 H 6.758240 8.073930 7.813114 5.360494 4.214115 36 O 6.612935 7.718740 6.696495 5.043441 4.215804 31 32 33 34 35 31 H 0.000000 32 O 3.559631 0.000000 33 H 4.135412 0.986596 0.000000 34 O 2.771292 2.466606 3.378471 0.000000 35 H 3.604233 3.129653 4.002701 0.970952 0.000000 36 O 4.274772 2.648009 2.908734 2.623018 2.617171 36 36 O 0.000000 Stoichiometry C10H14N5O6P Framework group C1[X(C10H14N5O6P)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.216047 -2.227123 0.128362 2 8 0 2.386719 -0.662803 -0.256811 3 6 0 2.038500 0.384845 0.658134 4 6 0 2.113687 1.720728 -0.081504 5 8 0 1.290053 1.777846 -1.269385 6 6 0 -0.030258 2.132562 -0.903160 7 7 0 -0.849781 0.901232 -0.867215 8 6 0 -2.058097 0.678086 -0.224168 9 7 0 -2.817399 1.552617 0.449709 10 6 0 -3.920940 0.969448 0.930789 11 7 0 -4.317121 -0.307066 0.815077 12 6 0 -3.529861 -1.162087 0.137887 13 7 0 -3.905959 -2.461318 0.043883 14 1 0 -3.434804 -3.066696 -0.611719 15 1 0 -4.841661 -2.701029 0.338117 16 6 0 -2.331059 -0.678173 -0.427996 17 7 0 -1.335465 -1.279723 -1.183485 18 6 0 -0.495214 -0.298056 -1.441565 19 1 0 0.424324 -0.393436 -1.998444 20 1 0 -4.593030 1.615953 1.491068 21 6 0 0.065185 2.839366 0.472022 22 6 0 1.586322 2.905586 0.744457 23 8 0 2.171824 4.128691 0.327384 24 1 0 2.090662 4.175013 -0.639915 25 1 0 1.814445 2.820737 1.810380 26 1 0 -0.462683 2.275751 1.242951 27 1 0 -0.365783 3.842095 0.449080 28 1 0 -0.425346 2.777163 -1.693122 29 1 0 3.138089 1.888569 -0.422603 30 1 0 1.040719 0.202175 1.071154 31 1 0 2.755951 0.399492 1.487573 32 8 0 0.702610 -2.381399 0.638213 33 1 0 0.035912 -2.290368 -0.083312 34 8 0 2.999281 -2.360643 1.537666 35 1 0 3.629561 -3.097262 1.483922 36 8 0 2.687440 -3.106108 -0.957781 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3147052 0.2369706 0.1526553 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 696 primitive gaussians, 362 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2163.4155765273 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 7.54D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-13362/484768/Gau-2426.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000015 0.000045 0.000867 Ang= 0.10 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1456.02988018 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000080381 0.000261450 0.000124834 2 8 -0.000118792 -0.000043631 -0.000086237 3 6 0.000202234 0.000055178 0.000082477 4 6 -0.000112121 -0.000008373 0.000038072 5 8 -0.000033160 0.000142560 0.000023220 6 6 0.000022164 -0.000299209 0.000101411 7 7 0.000166280 0.000141090 -0.000127993 8 6 -0.000227455 0.000009095 0.000146719 9 7 0.000025357 -0.000059833 0.000060153 10 6 0.000180801 0.000153469 -0.000160841 11 7 -0.000049694 -0.000047703 0.000058922 12 6 0.000049445 -0.000003424 -0.000104523 13 7 -0.000030413 -0.000048119 0.000089228 14 1 0.000028378 0.000040364 -0.000016385 15 1 0.000001550 0.000013417 -0.000010258 16 6 -0.000117409 0.000089813 -0.000164535 17 7 -0.000060971 -0.000116008 0.000145043 18 6 0.000081862 -0.000017994 -0.000080579 19 1 0.000006946 0.000011488 0.000040826 20 1 -0.000066295 -0.000049328 0.000053504 21 6 -0.000015921 0.000019938 -0.000106682 22 6 0.000102532 -0.000041273 -0.000071776 23 8 0.000003068 0.000017355 0.000044749 24 1 -0.000004511 -0.000001226 -0.000010039 25 1 -0.000029388 0.000022660 -0.000004959 26 1 0.000005624 -0.000021524 0.000051312 27 1 -0.000043499 0.000045001 0.000034994 28 1 0.000001586 -0.000003429 -0.000012824 29 1 -0.000036096 -0.000003902 -0.000074906 30 1 -0.000028257 0.000026441 -0.000025646 31 1 0.000034598 -0.000026030 -0.000013792 32 8 -0.000131728 -0.000093966 0.000007649 33 1 0.000211421 0.000001866 0.000015427 34 8 -0.000008222 -0.000250032 -0.000044041 35 1 -0.000034945 0.000136828 0.000069419 36 8 -0.000055349 -0.000053009 -0.000071942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000299209 RMS 0.000091314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000277379 RMS 0.000062595 Search for a local minimum. Step number 18 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 DE= -6.55D-06 DEPred=-7.16D-06 R= 9.14D-01 TightC=F SS= 1.41D+00 RLast= 2.67D-02 DXNew= 1.3130D+00 7.9963D-02 Trust test= 9.14D-01 RLast= 2.67D-02 DXMaxT set to 7.81D-01 ITU= 1 1 1 1 1 1 1 0 1 1 0 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00236 0.00362 0.00423 0.00575 0.00890 Eigenvalues --- 0.01354 0.01485 0.01750 0.02002 0.02061 Eigenvalues --- 0.02144 0.02191 0.02231 0.02310 0.02393 Eigenvalues --- 0.02484 0.02766 0.02848 0.03056 0.03274 Eigenvalues --- 0.03583 0.04044 0.04238 0.04851 0.04874 Eigenvalues --- 0.05413 0.05495 0.05916 0.05978 0.06518 Eigenvalues --- 0.06750 0.06899 0.07623 0.08479 0.08843 Eigenvalues --- 0.10506 0.11201 0.12214 0.13127 0.13454 Eigenvalues --- 0.14640 0.15333 0.15618 0.15877 0.15999 Eigenvalues --- 0.16000 0.16006 0.16099 0.16699 0.17605 Eigenvalues --- 0.19645 0.21343 0.21604 0.22054 0.22938 Eigenvalues --- 0.23206 0.24663 0.24924 0.24985 0.25030 Eigenvalues --- 0.25182 0.26043 0.27377 0.28064 0.29192 Eigenvalues --- 0.29841 0.34129 0.34171 0.34241 0.34316 Eigenvalues --- 0.34345 0.34428 0.34640 0.35032 0.35473 Eigenvalues --- 0.36405 0.37276 0.38305 0.39209 0.39666 Eigenvalues --- 0.42368 0.42920 0.44545 0.45291 0.45906 Eigenvalues --- 0.46018 0.46819 0.47675 0.49115 0.50213 Eigenvalues --- 0.52274 0.52845 0.53053 0.53107 0.53374 Eigenvalues --- 0.54431 0.56422 0.56687 0.57234 0.63311 Eigenvalues --- 0.85915 1.02002 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-6.54846822D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.76242 -0.34659 -0.77585 0.49660 -0.10195 RFO-DIIS coefs: -0.05583 0.17428 -0.11306 0.02944 -0.06947 Iteration 1 RMS(Cart)= 0.00414553 RMS(Int)= 0.00002002 Iteration 2 RMS(Cart)= 0.00001078 RMS(Int)= 0.00001894 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001894 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.06146 -0.00009 -0.00085 0.00041 -0.00044 3.06103 R2 3.03196 0.00012 0.00087 -0.00060 0.00027 3.03223 R3 3.05728 -0.00010 -0.00012 -0.00007 -0.00019 3.05710 R4 2.78665 0.00008 0.00024 -0.00012 0.00012 2.78677 R5 2.70960 0.00004 0.00003 0.00029 0.00032 2.70992 R6 2.88906 -0.00001 -0.00046 0.00034 -0.00012 2.88893 R7 2.06968 -0.00004 0.00006 -0.00018 -0.00011 2.06957 R8 2.07261 0.00001 -0.00001 0.00000 -0.00001 2.07260 R9 2.73371 -0.00001 -0.00067 0.00036 -0.00031 2.73340 R10 2.90564 0.00000 0.00029 -0.00013 0.00016 2.90580 R11 2.06484 0.00001 0.00018 -0.00012 0.00006 2.06490 R12 2.67459 0.00006 0.00023 -0.00001 0.00022 2.67481 R13 2.79595 -0.00004 -0.00009 -0.00001 -0.00009 2.79586 R14 2.92743 0.00001 -0.00003 0.00010 0.00007 2.92750 R15 2.06633 -0.00001 -0.00008 0.00002 -0.00006 2.06627 R16 2.62075 -0.00008 -0.00025 0.00011 -0.00012 2.62064 R17 2.60061 -0.00001 -0.00023 0.00029 0.00008 2.60069 R18 2.53213 0.00006 0.00017 -0.00000 0.00017 2.53230 R19 2.64257 0.00011 0.00013 0.00007 0.00019 2.64277 R20 2.52780 -0.00001 0.00003 -0.00004 -0.00001 2.52779 R21 2.53522 0.00000 -0.00006 0.00002 -0.00004 2.53518 R22 2.05589 0.00000 0.00002 -0.00000 0.00001 2.05590 R23 2.54196 0.00001 0.00015 -0.00007 0.00007 2.54204 R24 2.56216 -0.00005 -0.00020 -0.00007 -0.00027 2.56189 R25 2.66681 0.00003 0.00011 -0.00003 0.00008 2.66689 R26 1.90692 -0.00001 0.00001 -0.00004 -0.00003 1.90690 R27 1.90813 -0.00001 0.00004 -0.00008 -0.00005 1.90809 R28 2.62109 -0.00012 -0.00027 0.00004 -0.00026 2.62084 R29 2.49007 -0.00005 -0.00024 0.00023 -0.00002 2.49005 R30 2.03947 -0.00000 -0.00028 0.00025 -0.00003 2.03944 R31 2.92295 0.00006 0.00054 -0.00011 0.00043 2.92338 R32 2.06200 -0.00001 0.00019 -0.00027 -0.00008 2.06192 R33 2.06294 0.00002 -0.00008 0.00015 0.00007 2.06301 R34 2.68098 0.00004 -0.00031 0.00020 -0.00012 2.68086 R35 2.06615 -0.00002 -0.00005 -0.00000 -0.00006 2.06609 R36 1.83644 0.00000 -0.00002 0.00003 0.00001 1.83645 R37 1.86440 -0.00012 -0.00003 -0.00014 -0.00017 1.86423 R38 1.83483 0.00001 0.00004 0.00002 0.00006 1.83489 A1 1.84188 0.00001 0.00037 0.00013 0.00050 1.84238 A2 1.80883 0.00002 -0.00003 0.00037 0.00034 1.80917 A3 1.94633 0.00001 0.00084 -0.00073 0.00010 1.94643 A4 1.74357 -0.00013 -0.00080 -0.00035 -0.00114 1.74242 A5 2.06949 0.00004 -0.00064 0.00077 0.00014 2.06962 A6 2.02379 0.00003 0.00021 -0.00016 0.00005 2.02384 A7 2.12730 -0.00016 -0.00009 0.00027 0.00018 2.12748 A8 1.89419 -0.00000 0.00001 -0.00048 -0.00047 1.89372 A9 1.91773 -0.00008 -0.00148 0.00112 -0.00036 1.91738 A10 1.91077 0.00006 0.00058 -0.00030 0.00028 1.91105 A11 1.95302 0.00003 0.00058 -0.00016 0.00042 1.95344 A12 1.89867 0.00001 0.00030 0.00000 0.00029 1.89896 A13 1.88913 -0.00002 0.00004 -0.00020 -0.00016 1.88897 A14 1.98643 0.00013 0.00029 0.00025 0.00054 1.98697 A15 1.97859 -0.00019 -0.00029 -0.00013 -0.00042 1.97818 A16 1.90854 0.00002 -0.00061 -0.00003 -0.00064 1.90790 A17 1.78789 0.00001 -0.00015 0.00022 0.00007 1.78796 A18 1.84562 -0.00007 0.00047 -0.00053 -0.00006 1.84556 A19 1.95075 0.00011 0.00040 0.00021 0.00061 1.95136 A20 1.90556 0.00002 -0.00018 -0.00022 -0.00043 1.90513 A21 1.89064 -0.00016 -0.00065 0.00018 -0.00046 1.89019 A22 1.86145 -0.00005 -0.00071 0.00030 -0.00043 1.86102 A23 1.87326 0.00006 0.00049 -0.00093 -0.00043 1.87283 A24 1.97390 0.00023 0.00114 -0.00041 0.00073 1.97462 A25 1.88391 -0.00005 -0.00047 0.00068 0.00021 1.88412 A26 1.97645 -0.00004 0.00013 0.00012 0.00026 1.97671 A27 2.24948 0.00018 0.00150 -0.00049 0.00085 2.25032 A28 2.18023 -0.00015 -0.00056 0.00023 -0.00050 2.17973 A29 1.85227 -0.00003 -0.00021 0.00021 -0.00007 1.85220 A30 2.24196 0.00003 0.00024 0.00002 0.00023 2.24219 A31 1.83230 -0.00002 -0.00003 -0.00010 -0.00009 1.83221 A32 2.20892 -0.00001 -0.00021 0.00008 -0.00014 2.20878 A33 1.94316 -0.00001 -0.00001 0.00002 0.00002 1.94318 A34 2.24904 0.00002 0.00018 -0.00008 0.00010 2.24914 A35 2.02171 -0.00001 -0.00009 0.00002 -0.00007 2.02164 A36 2.01243 -0.00001 -0.00011 0.00007 -0.00004 2.01239 A37 2.06621 0.00002 -0.00006 0.00004 -0.00002 2.06619 A38 2.07334 0.00001 -0.00004 0.00010 0.00006 2.07340 A39 2.07268 0.00000 -0.00012 0.00009 -0.00003 2.07265 A40 2.13700 -0.00001 0.00016 -0.00017 -0.00002 2.13698 A41 2.08335 -0.00002 0.00019 0.00014 0.00033 2.08367 A42 2.05368 0.00002 0.00034 0.00022 0.00055 2.05424 A43 2.07096 0.00001 0.00037 0.00015 0.00052 2.07148 A44 2.02633 -0.00002 0.00020 -0.00015 0.00006 2.02639 A45 1.93897 0.00002 0.00004 0.00008 0.00012 1.93910 A46 2.31780 0.00000 -0.00025 0.00007 -0.00018 2.31762 A47 1.81449 -0.00003 -0.00023 0.00014 -0.00009 1.81440 A48 1.98580 0.00006 0.00030 -0.00025 0.00009 1.98589 A49 2.10817 -0.00007 -0.00118 0.00073 -0.00046 2.10771 A50 2.18772 0.00001 0.00080 -0.00042 0.00037 2.18809 A51 1.80954 0.00003 0.00060 -0.00006 0.00052 1.81005 A52 1.94090 0.00001 -0.00012 0.00060 0.00048 1.94138 A53 1.95639 -0.00004 -0.00075 -0.00005 -0.00080 1.95559 A54 1.95349 -0.00000 0.00004 0.00068 0.00072 1.95422 A55 1.93116 -0.00001 -0.00023 -0.00072 -0.00094 1.93023 A56 1.87372 0.00001 0.00043 -0.00042 0.00001 1.87373 A57 1.78206 -0.00004 -0.00025 0.00047 0.00022 1.78227 A58 1.94430 0.00002 -0.00008 -0.00007 -0.00015 1.94415 A59 1.97397 -0.00001 -0.00030 0.00020 -0.00010 1.97386 A60 1.97251 0.00000 0.00045 -0.00069 -0.00024 1.97226 A61 1.95366 0.00003 -0.00009 0.00036 0.00028 1.95394 A62 1.84149 -0.00001 0.00026 -0.00026 -0.00000 1.84149 A63 1.87470 -0.00002 0.00028 -0.00042 -0.00014 1.87456 A64 1.97812 0.00028 0.00045 -0.00013 0.00032 1.97844 A65 1.90568 0.00003 -0.00101 0.00084 -0.00017 1.90551 D1 0.90856 -0.00017 0.00117 -0.00001 0.00117 0.90972 D2 -0.91599 -0.00004 0.00193 0.00020 0.00213 -0.91387 D3 -3.10521 -0.00010 0.00121 0.00057 0.00178 -3.10343 D4 1.22739 -0.00003 -0.00889 0.00058 -0.00830 1.21909 D5 3.09966 -0.00005 -0.00909 0.00089 -0.00820 3.09147 D6 -0.96807 -0.00008 -0.00986 0.00089 -0.00897 -0.97704 D7 -2.24576 0.00007 0.00239 0.00200 0.00439 -2.24136 D8 2.13874 0.00009 0.00226 0.00187 0.00413 2.14287 D9 -0.10707 0.00011 0.00355 0.00125 0.00480 -0.10227 D10 -2.99182 -0.00002 -0.00309 0.00010 -0.00299 -2.99481 D11 -0.85120 -0.00004 -0.00330 0.00030 -0.00299 -0.85420 D12 1.22128 -0.00007 -0.00378 0.00055 -0.00323 1.21805 D13 0.97724 -0.00008 -0.00018 -0.00026 -0.00043 0.97681 D14 3.01161 -0.00011 -0.00037 0.00012 -0.00026 3.01135 D15 -1.08216 -0.00009 -0.00053 0.00027 -0.00026 -1.08242 D16 -1.14185 0.00000 0.00129 -0.00124 0.00006 -1.14179 D17 0.89252 -0.00003 0.00110 -0.00086 0.00024 0.89275 D18 3.08194 -0.00001 0.00094 -0.00071 0.00023 3.08217 D19 3.05496 0.00000 0.00069 -0.00089 -0.00020 3.05476 D20 -1.19386 -0.00003 0.00050 -0.00052 -0.00002 -1.19389 D21 0.99556 -0.00001 0.00034 -0.00036 -0.00003 0.99553 D22 1.47259 -0.00019 -0.00310 0.00060 -0.00250 1.47009 D23 -0.67015 -0.00004 -0.00280 0.00047 -0.00234 -0.67249 D24 -2.71533 -0.00013 -0.00337 0.00035 -0.00302 -2.71835 D25 -1.47738 -0.00004 -0.00040 -0.00141 -0.00181 -1.47919 D26 2.69570 -0.00003 -0.00074 -0.00083 -0.00157 2.69413 D27 0.62494 -0.00003 -0.00081 -0.00058 -0.00139 0.62355 D28 0.67064 0.00003 -0.00030 -0.00102 -0.00133 0.66931 D29 -1.43947 0.00004 -0.00065 -0.00045 -0.00110 -1.44056 D30 2.77296 0.00004 -0.00072 -0.00020 -0.00092 2.77205 D31 2.63917 -0.00000 0.00032 -0.00143 -0.00111 2.63806 D32 0.52907 0.00001 -0.00002 -0.00086 -0.00088 0.52819 D33 -1.54169 0.00001 -0.00009 -0.00061 -0.00070 -1.54239 D34 -1.74936 -0.00016 0.00383 0.00069 0.00452 -1.74484 D35 0.38050 0.00000 0.00442 0.00047 0.00489 0.38538 D36 2.50379 -0.00005 0.00445 0.00028 0.00473 2.50852 D37 2.79525 0.00002 0.00274 -0.00105 0.00169 2.79694 D38 -0.28620 -0.00004 -0.00593 0.00032 -0.00563 -0.29183 D39 0.73580 0.00004 0.00337 -0.00129 0.00208 0.73788 D40 -2.34565 -0.00001 -0.00531 0.00007 -0.00523 -2.35089 D41 -1.46481 -0.00003 0.00274 -0.00168 0.00106 -1.46375 D42 1.73692 -0.00008 -0.00594 -0.00032 -0.00626 1.73066 D43 0.06573 0.00002 -0.00420 -0.00122 -0.00542 0.06031 D44 -2.03638 0.00000 -0.00453 -0.00230 -0.00683 -2.04321 D45 2.14915 0.00001 -0.00449 -0.00214 -0.00663 2.14252 D46 2.14214 -0.00007 -0.00480 -0.00104 -0.00584 2.13630 D47 0.04003 -0.00009 -0.00513 -0.00212 -0.00725 0.03278 D48 -2.05763 -0.00009 -0.00509 -0.00196 -0.00705 -2.06468 D49 -1.99078 0.00001 -0.00442 -0.00035 -0.00476 -1.99554 D50 2.19030 -0.00001 -0.00475 -0.00143 -0.00618 2.18412 D51 0.09264 -0.00001 -0.00471 -0.00127 -0.00598 0.08666 D52 0.08281 -0.00007 -0.00702 0.00057 -0.00643 0.07638 D53 -3.05998 -0.00003 -0.00467 0.00013 -0.00451 -3.06449 D54 -3.11011 -0.00003 0.00039 -0.00059 -0.00020 -3.11031 D55 0.03029 0.00001 0.00274 -0.00102 0.00172 0.03201 D56 3.04936 0.00008 0.00396 0.00084 0.00483 3.05419 D57 -0.03672 0.00002 0.00519 -0.00029 0.00492 -0.03179 D58 -0.04351 0.00003 -0.00309 0.00197 -0.00113 -0.04464 D59 -3.12959 -0.00003 -0.00187 0.00084 -0.00103 -3.13062 D60 3.13798 0.00006 0.00240 -0.00007 0.00233 3.14031 D61 -0.00218 0.00002 -0.00043 0.00045 0.00002 -0.00216 D62 -3.14032 -0.00003 -0.00154 -0.00029 -0.00183 3.14104 D63 -0.01021 -0.00005 -0.00173 -0.00011 -0.00184 -0.01204 D64 0.00011 0.00001 0.00075 -0.00072 0.00004 0.00015 D65 3.13022 -0.00001 0.00056 -0.00053 0.00004 3.13026 D66 -0.00132 -0.00006 -0.00078 0.00013 -0.00065 -0.00196 D67 -3.13995 0.00010 0.00247 -0.00070 0.00177 -3.13817 D68 0.00680 0.00007 0.00156 -0.00039 0.00117 0.00797 D69 -3.13775 -0.00009 -0.00167 0.00043 -0.00124 -3.13898 D70 3.11365 -0.00001 -0.00122 0.00107 -0.00015 3.11350 D71 -0.00845 -0.00003 -0.00107 0.00008 -0.00099 -0.00943 D72 2.92232 0.00003 0.00192 0.00032 0.00225 2.92457 D73 0.19267 -0.00002 -0.00046 -0.00107 -0.00154 0.19113 D74 -0.23952 0.00005 0.00176 0.00135 0.00311 -0.23641 D75 -2.96918 0.00000 -0.00063 -0.00004 -0.00067 -2.96985 D76 0.00539 -0.00001 0.00006 0.00040 0.00046 0.00585 D77 -3.12160 0.00002 0.00029 0.00017 0.00046 -3.12114 D78 -3.11595 -0.00002 0.00022 -0.00063 -0.00041 -3.11637 D79 0.04024 0.00001 0.00045 -0.00086 -0.00041 0.03983 D80 -0.01494 0.00007 -0.00007 0.00123 0.00116 -0.01378 D81 3.11259 0.00004 -0.00029 0.00146 0.00116 3.11376 D82 0.03604 -0.00006 0.00196 -0.00197 -0.00001 0.03603 D83 3.11916 0.00000 0.00059 -0.00074 -0.00014 3.11902 D84 -0.44649 -0.00003 0.00269 0.00134 0.00404 -0.44245 D85 1.64393 -0.00002 0.00267 0.00120 0.00387 1.64781 D86 -2.56290 -0.00001 0.00325 0.00064 0.00389 -2.55901 D87 1.64707 0.00000 0.00293 0.00237 0.00530 1.65236 D88 -2.54570 0.00001 0.00290 0.00223 0.00513 -2.54057 D89 -0.46935 0.00002 0.00348 0.00167 0.00515 -0.46420 D90 -2.54710 0.00000 0.00335 0.00180 0.00515 -2.54195 D91 -0.45668 0.00001 0.00333 0.00166 0.00499 -0.45169 D92 1.61967 0.00002 0.00390 0.00110 0.00501 1.62468 D93 0.86167 -0.00001 -0.00228 0.00116 -0.00113 0.86054 D94 -1.13288 0.00002 -0.00220 0.00105 -0.00115 -1.13403 D95 3.01012 -0.00001 -0.00253 0.00119 -0.00134 3.00878 Item Value Threshold Converged? Maximum Force 0.000277 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.020966 0.001800 NO RMS Displacement 0.004144 0.001200 NO Predicted change in Energy=-1.948204D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.305754 -0.975717 0.115894 2 8 0 0.240482 -0.432840 1.640642 3 6 0 1.398958 -0.405357 2.485398 4 6 0 0.956983 -0.042876 3.903273 5 8 0 -0.055401 -0.923584 4.443324 6 6 0 0.570517 -2.064563 5.000006 7 7 0 0.468274 -3.172649 4.025004 8 6 0 1.221136 -4.334458 3.944016 9 7 0 2.173123 -4.770864 4.780053 10 6 0 2.678412 -5.940950 4.373989 11 7 0 2.352439 -6.670014 3.296034 12 6 0 1.397687 -6.201751 2.472196 13 7 0 1.084872 -6.915372 1.362786 14 1 0 0.252921 -6.681448 0.841834 15 1 0 1.458446 -7.850229 1.285256 16 6 0 0.774941 -4.974103 2.783179 17 7 0 -0.232674 -4.246346 2.167926 18 6 0 -0.396861 -3.202489 2.955120 19 1 0 -1.092511 -2.395101 2.785050 20 1 0 3.457524 -6.365020 5.003871 21 6 0 2.033341 -1.660350 5.310934 22 6 0 2.085245 -0.159010 4.941548 23 8 0 1.856133 0.693384 6.052179 24 1 0 0.943471 0.543295 6.350390 25 1 0 3.062698 0.131267 4.546971 26 1 0 2.739457 -2.249769 4.723967 27 1 0 2.283751 -1.805696 6.363538 28 1 0 0.001674 -2.345635 5.890505 29 1 0 0.510579 0.954464 3.898825 30 1 0 1.907632 -1.374609 2.450859 31 1 0 2.096179 0.361049 2.125657 32 8 0 0.992134 -2.423446 0.203453 33 1 0 0.417843 -3.103468 0.628839 34 8 0 1.521697 -0.132556 -0.538067 35 1 0 1.218040 0.276056 -1.364892 36 8 0 -1.000171 -0.853706 -0.558199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.619825 0.000000 3 C 2.671134 1.434027 0.000000 4 C 3.954558 2.405191 1.528758 0.000000 5 O 4.342787 2.860664 2.493430 1.446452 0.000000 6 C 5.011011 3.749235 3.124505 2.332251 1.415451 7 N 4.487100 3.639179 3.300676 3.170036 2.346811 8 C 5.174319 4.635713 4.194880 4.299896 3.675992 9 N 6.296395 5.692931 4.992237 4.960001 4.458843 10 C 6.958047 6.614678 5.987200 6.162155 5.714237 11 N 6.835732 6.789921 6.388442 6.799632 6.335253 12 C 5.835744 5.942301 5.796409 6.338291 5.818579 13 N 6.118927 6.543197 6.613562 7.328139 6.833115 14 H 5.751969 6.299473 6.588173 7.344300 6.798441 15 H 7.067887 7.525118 7.541220 8.249862 7.761671 16 C 4.829248 4.713185 4.620770 5.060113 4.455587 17 N 3.898430 3.878755 4.185237 4.700625 4.031081 18 C 3.676055 3.131296 3.357015 3.565815 2.743129 19 H 3.330794 2.633820 3.202544 3.314183 2.447617 20 H 7.929096 7.539989 6.789550 6.887200 6.501084 21 C 5.517401 4.265227 3.156121 2.399224 2.378743 22 C 5.207738 3.791320 2.562099 1.537685 2.327051 23 O 6.358385 4.831187 3.760076 2.443020 2.976065 24 H 6.448490 4.860942 4.005693 2.516379 2.605069 25 H 5.334847 4.090215 2.702976 2.208779 3.293326 26 H 5.364742 4.364974 3.195307 2.953155 3.106246 27 H 6.605633 5.325920 4.217082 3.304656 3.152297 28 H 5.942665 4.666599 4.160749 3.188166 2.029734 29 H 4.251837 2.664011 2.153162 1.092696 2.035652 30 H 2.859579 2.079127 1.095167 2.187864 2.833168 31 H 3.005280 2.075839 1.096772 2.149614 3.413380 32 O 1.604588 2.567685 3.073347 4.399661 4.617730 33 H 2.191575 2.861374 3.418947 4.514400 4.418841 34 O 1.617746 2.545281 3.038227 4.477995 5.284621 35 H 2.142878 3.239041 3.914305 5.284262 6.065984 36 O 1.474695 2.559541 3.901322 4.938889 5.090452 6 7 8 9 10 6 C 0.000000 7 N 1.479505 0.000000 8 C 2.586667 1.386781 0.000000 9 N 3.152903 2.455790 1.340033 0.000000 10 C 4.456624 3.559493 2.211187 1.337649 0.000000 11 N 5.223883 4.038941 2.674799 2.416865 1.341559 12 C 4.918369 3.528524 2.384157 2.823993 2.307615 13 N 6.084758 4.634175 3.652729 4.178626 3.543474 14 H 6.221486 4.742428 4.008657 4.779861 4.348271 15 H 6.932656 5.510574 4.414291 4.712415 3.830657 16 C 3.663542 2.209392 1.398492 2.446166 2.662456 17 N 3.664147 2.256744 2.296916 3.589734 4.026514 18 C 2.532243 1.376227 2.208435 3.520654 4.355418 19 H 2.789435 2.139653 3.233770 4.504293 5.414576 20 H 5.179649 4.481633 3.201236 2.059396 1.087935 21 C 1.549168 2.527865 3.111109 3.158587 4.429167 22 C 2.434944 3.540716 4.379055 4.615518 5.839932 23 O 3.219650 4.580590 5.488786 5.619324 6.892522 24 H 2.960330 4.409248 5.446119 5.676116 6.997258 25 H 3.352294 4.233125 4.868019 4.987641 6.086823 26 H 2.194265 2.549221 2.694355 2.584531 3.708238 27 H 2.204859 3.260868 3.657578 3.363315 4.605908 28 H 1.093422 2.093265 3.038310 3.439482 4.731917 29 H 3.214143 4.129258 5.336631 6.026608 7.243757 30 H 2.960078 2.789737 3.385483 4.126764 5.014379 31 H 4.058709 4.329505 5.110764 5.778258 6.716336 32 O 4.828404 3.929376 4.206688 5.277346 5.710494 33 H 4.495524 3.397244 3.626432 4.805601 5.214175 34 O 5.942023 5.583321 6.151047 7.086653 7.694395 35 H 6.812467 6.442569 7.031454 8.008991 8.585953 36 O 5.901429 5.342244 6.108991 7.342401 7.983639 11 12 13 14 15 11 N 0.000000 12 C 1.345187 0.000000 13 N 2.324730 1.355692 0.000000 14 H 3.229737 2.049068 1.009086 0.000000 15 H 2.497070 2.032240 1.009716 1.736653 0.000000 16 C 2.372264 1.411255 2.425304 2.637489 3.314069 17 N 3.718817 2.564033 3.083485 2.814968 4.077617 18 C 4.438311 3.528341 4.303088 4.122057 5.275614 19 H 5.513952 4.559556 5.215044 4.894798 6.206061 20 H 2.056926 3.267868 4.380624 5.262334 4.475517 21 C 5.409102 5.393219 6.640988 6.953717 7.406159 22 C 6.721034 6.563928 7.710818 7.918792 8.539099 23 O 7.877963 7.782630 8.970977 9.170940 9.791580 24 H 7.959027 7.793737 8.973734 9.111419 9.816926 25 H 6.951744 6.869066 7.981601 8.248392 8.770216 26 H 4.661260 4.742254 5.983564 6.394810 6.695586 27 H 5.751165 5.937419 7.249388 7.641102 7.937661 28 H 5.563959 5.338850 6.523500 6.659691 7.323323 29 H 7.866923 7.350758 8.288283 8.229139 9.233191 30 H 5.380845 4.854049 5.706215 5.787017 6.595002 31 H 7.132412 6.608957 7.385865 7.392060 8.278771 32 O 5.426586 4.425750 4.640049 4.368587 5.553172 33 H 4.855599 3.735963 3.938809 3.588106 4.903619 34 O 7.624225 6.775853 7.057666 6.811894 7.930383 35 H 8.441503 7.531102 7.692502 7.362605 8.550882 36 O 7.741094 6.598075 6.691889 6.123145 7.641626 16 17 18 19 20 16 C 0.000000 17 N 1.386886 0.000000 18 C 2.131033 1.317676 0.000000 19 H 3.184122 2.132433 1.079226 0.000000 20 H 3.749984 5.113602 5.390294 6.433214 0.000000 21 C 4.353628 4.658401 3.719400 4.085450 4.925090 22 C 5.436964 5.456377 4.401081 4.443953 6.356226 23 O 6.631422 6.622045 5.463111 5.376558 7.313308 24 H 6.572297 6.466606 5.230225 5.048866 7.473847 25 H 5.865970 5.973511 5.061271 5.172297 6.524293 26 H 3.879173 4.399231 3.724646 4.297034 4.186796 27 H 5.013411 5.467388 4.555659 4.955010 4.900395 28 H 4.142736 4.186313 3.083750 3.292953 5.374428 29 H 6.038416 5.531444 4.358243 3.876851 7.967463 30 H 3.788111 3.592748 2.984311 3.186525 5.815861 31 H 5.535508 5.162696 4.427421 4.266017 7.441598 32 O 3.634283 2.946570 3.179290 3.318312 6.682678 33 H 2.875409 2.024385 2.466806 2.726206 6.246462 34 O 5.918521 5.227187 5.030676 4.795445 8.561782 35 H 6.705743 5.919248 5.776736 5.449380 9.469969 36 O 5.594059 4.419368 4.268977 3.682626 9.010119 21 22 23 24 25 21 C 0.000000 22 C 1.546985 0.000000 23 O 2.474048 1.418651 0.000000 24 H 2.669145 1.944663 0.971806 0.000000 25 H 2.202976 1.093328 2.009335 2.813043 0.000000 26 H 1.091120 2.201502 3.347620 3.697570 2.409387 27 H 1.091699 2.184728 2.554448 2.704493 2.767399 28 H 2.221079 3.165931 3.563817 3.073173 4.160528 29 H 3.339178 2.192412 2.552570 2.523218 2.758814 30 H 2.877060 2.777185 4.153162 4.451326 2.827636 31 H 3.773061 2.863533 3.947866 4.382958 2.617197 32 O 5.268092 5.363964 6.683467 6.825596 5.447930 33 H 5.158918 5.481745 6.774761 6.805242 5.728047 34 O 6.066856 5.508581 6.650216 6.945643 5.319953 35 H 6.998645 6.380636 7.456156 7.724790 6.194663 36 O 6.655793 6.344258 7.365396 7.311495 6.598472 26 27 28 29 30 26 H 0.000000 27 H 1.758710 0.000000 28 H 2.977491 2.392315 0.000000 29 H 3.989470 4.103344 3.887985 0.000000 30 H 2.573880 3.954283 4.050522 3.077815 0.000000 31 H 3.739170 4.763360 5.087943 2.451611 1.775898 32 O 4.849573 6.324282 5.773182 5.029707 2.643678 33 H 4.784221 6.168679 5.332226 5.212314 2.920305 34 O 5.801253 7.142287 6.966686 4.678673 3.259650 35 H 6.765257 8.074531 7.809839 5.354199 4.214284 36 O 6.620807 7.720160 6.694425 5.041518 4.216762 31 32 33 34 35 31 H 0.000000 32 O 3.559100 0.000000 33 H 4.130393 0.986506 0.000000 34 O 2.769314 2.465454 3.377347 0.000000 35 H 3.600317 3.130183 4.004554 0.970984 0.000000 36 O 4.273885 2.648296 2.912258 2.623028 2.616787 36 36 O 0.000000 Stoichiometry C10H14N5O6P Framework group C1[X(C10H14N5O6P)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.203318 -2.235266 0.128713 2 8 0 2.379044 -0.671860 -0.256920 3 6 0 2.036098 0.377490 0.658331 4 6 0 2.119426 1.712820 -0.081299 5 8 0 1.297691 1.775113 -1.270036 6 6 0 -0.021706 2.134210 -0.904330 7 7 0 -0.843903 0.904813 -0.865476 8 6 0 -2.053452 0.685235 -0.223651 9 7 0 -2.809437 1.561058 0.452448 10 6 0 -3.914288 0.980527 0.933691 11 7 0 -4.314965 -0.294363 0.815819 12 6 0 -3.530801 -1.150959 0.136954 13 7 0 -3.911257 -2.448617 0.040849 14 1 0 -3.441204 -3.055190 -0.614417 15 1 0 -4.847106 -2.686438 0.336070 16 6 0 -2.330986 -0.669921 -0.429338 17 7 0 -1.338249 -1.273572 -1.186658 18 6 0 -0.494337 -0.294558 -1.442811 19 1 0 0.424677 -0.391806 -2.000201 20 1 0 -4.584617 1.628658 1.494216 21 6 0 0.076632 2.844416 0.468935 22 6 0 1.597822 2.900349 0.744643 23 8 0 2.191952 4.119932 0.329678 24 1 0 2.113901 4.166875 -0.637851 25 1 0 1.823431 2.813159 1.810881 26 1 0 -0.457887 2.288240 1.240622 27 1 0 -0.345822 3.850678 0.441066 28 1 0 -0.414925 2.777751 -1.696041 29 1 0 3.145274 1.874284 -0.421226 30 1 0 1.037075 0.199944 1.070425 31 1 0 2.752807 0.387869 1.488469 32 8 0 0.689580 -2.385117 0.639445 33 1 0 0.022287 -2.284906 -0.080187 34 8 0 2.985266 -2.371220 1.538385 35 1 0 3.615964 -3.107445 1.483579 36 8 0 2.672043 -3.116296 -0.957017 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3144830 0.2373795 0.1528028 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 696 primitive gaussians, 362 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2163.8224510891 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 7.54D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-13362/484768/Gau-2426.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999998 -0.000084 0.000091 0.001930 Ang= -0.22 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1456.02988437 A.U. after 9 cycles NFock= 9 Conv=0.76D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000144454 -0.000036953 -0.000114597 2 8 -0.000081462 0.000041622 0.000055757 3 6 0.000087795 -0.000019139 -0.000014840 4 6 -0.000006296 0.000058582 0.000022134 5 8 -0.000042629 0.000059110 0.000012715 6 6 -0.000008209 -0.000072136 0.000057486 7 7 -0.000025400 -0.000014639 -0.000009838 8 6 0.000039544 0.000009537 -0.000003964 9 7 0.000003072 0.000015935 -0.000008702 10 6 0.000007770 0.000009702 -0.000007597 11 7 0.000006614 0.000012230 -0.000016186 12 6 0.000008802 -0.000036836 0.000001486 13 7 -0.000034864 -0.000030746 0.000048243 14 1 0.000021536 0.000020388 -0.000013551 15 1 0.000010158 0.000016780 -0.000013443 16 6 -0.000041839 -0.000027667 0.000009252 17 7 0.000040799 -0.000032767 0.000071415 18 6 0.000010061 0.000075185 0.000007036 19 1 -0.000013443 -0.000021694 -0.000004717 20 1 -0.000006798 -0.000005516 0.000003871 21 6 -0.000005249 -0.000042446 -0.000130377 22 6 -0.000020400 -0.000039073 -0.000071793 23 8 0.000005032 0.000060981 0.000083791 24 1 0.000002234 -0.000012307 0.000005594 25 1 -0.000006449 0.000001253 -0.000002432 26 1 0.000002808 -0.000042400 0.000034635 27 1 -0.000019645 0.000036405 0.000021243 28 1 0.000020800 -0.000025790 -0.000002992 29 1 0.000000255 -0.000009807 -0.000009036 30 1 0.000008751 0.000007684 0.000001388 31 1 -0.000005012 -0.000007155 -0.000007537 32 8 -0.000071115 0.000091698 0.000133323 33 1 -0.000018889 -0.000054993 -0.000071928 34 8 -0.000007366 -0.000113892 -0.000160038 35 1 -0.000013293 0.000137031 0.000094797 36 8 0.000007869 -0.000008167 -0.000000598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000160038 RMS 0.000048256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000167571 RMS 0.000047969 Search for a local minimum. Step number 19 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 DE= -4.19D-06 DEPred=-1.95D-06 R= 2.15D+00 TightC=F SS= 1.41D+00 RLast= 3.54D-02 DXNew= 1.3130D+00 1.0606D-01 Trust test= 2.15D+00 RLast= 3.54D-02 DXMaxT set to 7.81D-01 ITU= 1 1 1 1 1 1 1 1 0 1 1 0 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00244 0.00293 0.00450 0.00590 0.00785 Eigenvalues --- 0.01388 0.01508 0.01816 0.01991 0.02061 Eigenvalues --- 0.02142 0.02190 0.02222 0.02304 0.02392 Eigenvalues --- 0.02484 0.02669 0.02762 0.03023 0.03332 Eigenvalues --- 0.03586 0.04058 0.04212 0.04834 0.04868 Eigenvalues --- 0.05347 0.05438 0.05927 0.05960 0.06438 Eigenvalues --- 0.06731 0.06878 0.07592 0.08414 0.08829 Eigenvalues --- 0.10533 0.11204 0.12220 0.13310 0.13469 Eigenvalues --- 0.14621 0.15386 0.15616 0.15998 0.15999 Eigenvalues --- 0.16004 0.16028 0.16160 0.16703 0.17740 Eigenvalues --- 0.19722 0.20846 0.21517 0.22019 0.22720 Eigenvalues --- 0.23186 0.24745 0.24939 0.24979 0.25042 Eigenvalues --- 0.25237 0.26051 0.27417 0.28063 0.29170 Eigenvalues --- 0.29857 0.34082 0.34162 0.34231 0.34243 Eigenvalues --- 0.34338 0.34364 0.34638 0.34889 0.35036 Eigenvalues --- 0.36407 0.37174 0.38418 0.38984 0.39627 Eigenvalues --- 0.42519 0.42973 0.44551 0.45159 0.45904 Eigenvalues --- 0.46021 0.46854 0.47659 0.49030 0.50291 Eigenvalues --- 0.52399 0.52830 0.53051 0.53110 0.53316 Eigenvalues --- 0.54452 0.56594 0.57225 0.58766 0.67089 Eigenvalues --- 0.85931 0.98550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-3.48708474D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.07799 0.57539 -0.39496 -0.56848 0.36250 RFO-DIIS coefs: 0.07354 -0.15437 0.03891 0.00630 -0.01682 Iteration 1 RMS(Cart)= 0.00264926 RMS(Int)= 0.00001040 Iteration 2 RMS(Cart)= 0.00000580 RMS(Int)= 0.00000995 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000995 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.06103 0.00011 -0.00045 0.00019 -0.00026 3.06077 R2 3.03223 -0.00007 0.00046 -0.00025 0.00021 3.03244 R3 3.05710 0.00002 -0.00005 0.00011 0.00005 3.05715 R4 2.78677 -0.00001 0.00015 -0.00014 0.00001 2.78678 R5 2.70992 0.00007 0.00024 0.00006 0.00030 2.71021 R6 2.88893 0.00009 -0.00006 0.00007 0.00002 2.88895 R7 2.06957 -0.00000 -0.00002 0.00000 -0.00002 2.06955 R8 2.07260 -0.00001 -0.00005 -0.00000 -0.00006 2.07254 R9 2.73340 0.00011 -0.00030 0.00017 -0.00013 2.73327 R10 2.90580 -0.00002 0.00032 -0.00029 0.00003 2.90584 R11 2.06490 -0.00001 0.00002 -0.00002 -0.00000 2.06490 R12 2.67481 0.00017 0.00038 -0.00010 0.00029 2.67510 R13 2.79586 -0.00004 -0.00039 0.00010 -0.00029 2.79557 R14 2.92750 -0.00004 -0.00020 0.00009 -0.00011 2.92739 R15 2.06627 -0.00001 -0.00003 0.00003 -0.00000 2.06627 R16 2.62064 0.00001 -0.00019 0.00015 -0.00004 2.62060 R17 2.60069 -0.00004 -0.00002 0.00014 0.00013 2.60082 R18 2.53230 -0.00001 0.00011 -0.00004 0.00007 2.53237 R19 2.64277 -0.00004 0.00008 -0.00003 0.00005 2.64282 R20 2.52779 0.00000 -0.00000 -0.00000 -0.00001 2.52778 R21 2.53518 0.00000 -0.00002 0.00001 -0.00002 2.53516 R22 2.05590 -0.00000 0.00002 -0.00001 0.00001 2.05591 R23 2.54204 -0.00001 0.00007 -0.00005 0.00002 2.54205 R24 2.56189 -0.00002 -0.00013 0.00000 -0.00013 2.56176 R25 2.66689 0.00002 0.00003 0.00002 0.00004 2.66693 R26 1.90690 -0.00001 -0.00001 -0.00002 -0.00003 1.90687 R27 1.90809 -0.00001 -0.00002 -0.00002 -0.00004 1.90805 R28 2.62084 -0.00002 -0.00026 0.00013 -0.00015 2.62069 R29 2.49005 0.00003 -0.00023 0.00012 -0.00012 2.48993 R30 2.03944 -0.00001 0.00001 -0.00001 -0.00000 2.03944 R31 2.92338 -0.00001 0.00008 0.00005 0.00013 2.92351 R32 2.06192 0.00001 0.00015 -0.00017 -0.00002 2.06190 R33 2.06301 0.00001 -0.00006 0.00010 0.00004 2.06305 R34 2.68086 0.00010 0.00006 0.00009 0.00015 2.68101 R35 2.06609 -0.00000 -0.00005 0.00003 -0.00002 2.06607 R36 1.83645 0.00000 -0.00003 0.00004 0.00000 1.83645 R37 1.86423 0.00002 -0.00029 -0.00007 -0.00036 1.86386 R38 1.83489 -0.00002 -0.00002 0.00002 0.00001 1.83490 A1 1.84238 0.00002 -0.00026 -0.00015 -0.00041 1.84197 A2 1.80917 -0.00002 -0.00007 0.00043 0.00035 1.80953 A3 1.94643 -0.00002 0.00079 -0.00060 0.00018 1.94661 A4 1.74242 0.00009 -0.00023 0.00022 -0.00001 1.74241 A5 2.06962 -0.00003 -0.00044 0.00037 -0.00007 2.06956 A6 2.02384 -0.00004 0.00014 -0.00018 -0.00004 2.02380 A7 2.12748 0.00004 -0.00015 -0.00043 -0.00058 2.12690 A8 1.89372 0.00002 -0.00041 0.00024 -0.00016 1.89356 A9 1.91738 0.00004 -0.00043 0.00028 -0.00015 1.91723 A10 1.91105 -0.00006 -0.00005 -0.00006 -0.00010 1.91095 A11 1.95344 0.00005 0.00033 -0.00021 0.00012 1.95356 A12 1.89896 -0.00005 0.00054 -0.00031 0.00023 1.89920 A13 1.88897 -0.00000 0.00002 0.00005 0.00007 1.88903 A14 1.98697 0.00012 0.00004 0.00006 0.00009 1.98706 A15 1.97818 -0.00001 -0.00024 -0.00008 -0.00031 1.97787 A16 1.90790 -0.00007 -0.00025 0.00013 -0.00012 1.90777 A17 1.78796 -0.00007 0.00003 0.00003 0.00006 1.78802 A18 1.84556 0.00001 0.00010 0.00006 0.00015 1.84572 A19 1.95136 0.00002 0.00038 -0.00020 0.00018 1.95154 A20 1.90513 0.00003 -0.00021 0.00011 -0.00011 1.90503 A21 1.89019 0.00015 0.00001 -0.00001 0.00000 1.89019 A22 1.86102 -0.00005 -0.00023 0.00005 -0.00018 1.86084 A23 1.87283 0.00000 0.00014 -0.00020 -0.00006 1.87277 A24 1.97462 -0.00007 0.00026 -0.00009 0.00017 1.97480 A25 1.88412 -0.00004 -0.00006 0.00009 0.00003 1.88415 A26 1.97671 0.00002 -0.00011 0.00014 0.00003 1.97674 A27 2.25032 -0.00015 0.00056 -0.00023 0.00024 2.25057 A28 2.17973 0.00013 -0.00012 0.00015 -0.00006 2.17967 A29 1.85220 0.00002 -0.00003 0.00005 -0.00001 1.85219 A30 2.24219 -0.00002 0.00018 -0.00002 0.00014 2.24233 A31 1.83221 0.00001 -0.00006 0.00001 -0.00004 1.83218 A32 2.20878 0.00000 -0.00011 0.00001 -0.00010 2.20868 A33 1.94318 0.00000 -0.00001 0.00005 0.00004 1.94322 A34 2.24914 0.00000 0.00011 -0.00006 0.00005 2.24919 A35 2.02164 0.00000 -0.00006 0.00003 -0.00003 2.02162 A36 2.01239 -0.00000 -0.00006 0.00003 -0.00003 2.01237 A37 2.06619 -0.00001 -0.00005 0.00000 -0.00005 2.06614 A38 2.07340 0.00001 0.00002 0.00001 0.00003 2.07343 A39 2.07265 -0.00000 -0.00003 0.00006 0.00002 2.07268 A40 2.13698 -0.00001 0.00001 -0.00007 -0.00005 2.13692 A41 2.08367 -0.00000 0.00014 0.00016 0.00029 2.08397 A42 2.05424 0.00001 0.00036 0.00012 0.00048 2.05472 A43 2.07148 0.00000 0.00039 0.00007 0.00045 2.07193 A44 2.02639 0.00000 0.00009 -0.00006 0.00004 2.02643 A45 1.93910 -0.00003 0.00003 -0.00000 0.00002 1.93912 A46 2.31762 0.00003 -0.00011 0.00006 -0.00006 2.31757 A47 1.81440 0.00006 0.00000 0.00007 0.00006 1.81446 A48 1.98589 -0.00006 0.00004 -0.00011 -0.00004 1.98585 A49 2.10771 0.00005 -0.00039 0.00022 -0.00017 2.10754 A50 2.18809 0.00001 0.00034 -0.00011 0.00023 2.18832 A51 1.81005 0.00003 0.00035 -0.00010 0.00025 1.81030 A52 1.94138 -0.00001 0.00003 0.00017 0.00021 1.94159 A53 1.95559 -0.00002 -0.00055 0.00014 -0.00041 1.95519 A54 1.95422 0.00006 0.00029 0.00033 0.00062 1.95484 A55 1.93023 -0.00007 -0.00031 -0.00032 -0.00063 1.92960 A56 1.87373 0.00001 0.00016 -0.00020 -0.00004 1.87369 A57 1.78227 0.00007 -0.00010 0.00021 0.00011 1.78238 A58 1.94415 0.00001 0.00006 0.00003 0.00009 1.94424 A59 1.97386 -0.00004 0.00002 -0.00017 -0.00015 1.97372 A60 1.97226 -0.00008 0.00006 -0.00013 -0.00007 1.97220 A61 1.95394 0.00002 -0.00001 0.00006 0.00005 1.95399 A62 1.84149 0.00001 -0.00003 -0.00001 -0.00004 1.84145 A63 1.87456 -0.00001 -0.00002 -0.00002 -0.00004 1.87451 A64 1.97844 0.00006 0.00101 -0.00037 0.00064 1.97908 A65 1.90551 0.00006 -0.00043 0.00051 0.00008 1.90559 D1 0.90972 0.00008 0.00278 0.00071 0.00349 0.91321 D2 -0.91387 -0.00002 0.00314 0.00037 0.00351 -0.91035 D3 -3.10343 0.00005 0.00257 0.00066 0.00322 -3.10021 D4 1.21909 0.00003 0.00077 -0.00001 0.00076 1.21985 D5 3.09147 0.00005 0.00054 0.00048 0.00102 3.09249 D6 -0.97704 0.00006 0.00026 0.00066 0.00092 -0.97612 D7 -2.24136 0.00013 0.00233 0.00210 0.00443 -2.23693 D8 2.14287 0.00008 0.00270 0.00208 0.00478 2.14765 D9 -0.10227 0.00007 0.00335 0.00155 0.00490 -0.09738 D10 -2.99481 -0.00013 -0.00208 0.00037 -0.00171 -2.99652 D11 -0.85420 -0.00003 -0.00221 0.00045 -0.00176 -0.85596 D12 1.21805 -0.00005 -0.00247 0.00064 -0.00183 1.21621 D13 0.97681 0.00011 -0.00015 0.00045 0.00030 0.97711 D14 3.01135 0.00011 -0.00025 0.00047 0.00022 3.01157 D15 -1.08242 0.00007 -0.00012 0.00025 0.00013 -1.08229 D16 -1.14179 0.00002 0.00045 0.00007 0.00052 -1.14127 D17 0.89275 0.00001 0.00035 0.00009 0.00044 0.89319 D18 3.08217 -0.00003 0.00048 -0.00013 0.00035 3.08252 D19 3.05476 0.00002 -0.00013 0.00034 0.00021 3.05497 D20 -1.19389 0.00002 -0.00023 0.00036 0.00013 -1.19375 D21 0.99553 -0.00002 -0.00010 0.00015 0.00004 0.99558 D22 1.47009 0.00006 -0.00121 0.00036 -0.00086 1.46923 D23 -0.67249 0.00005 -0.00097 0.00040 -0.00056 -0.67305 D24 -2.71835 0.00006 -0.00144 0.00059 -0.00085 -2.71920 D25 -1.47919 -0.00012 -0.00024 -0.00033 -0.00057 -1.47976 D26 2.69413 -0.00007 -0.00028 -0.00032 -0.00060 2.69353 D27 0.62355 -0.00007 -0.00030 -0.00022 -0.00051 0.62303 D28 0.66931 -0.00002 -0.00030 -0.00029 -0.00059 0.66872 D29 -1.44056 0.00003 -0.00035 -0.00027 -0.00061 -1.44118 D30 2.77205 0.00003 -0.00036 -0.00017 -0.00053 2.77151 D31 2.63806 -0.00004 -0.00001 -0.00029 -0.00030 2.63775 D32 0.52819 0.00001 -0.00006 -0.00027 -0.00033 0.52786 D33 -1.54239 0.00001 -0.00008 -0.00017 -0.00025 -1.54264 D34 -1.74484 -0.00001 0.00160 -0.00026 0.00134 -1.74350 D35 0.38538 -0.00004 0.00178 -0.00034 0.00144 0.38683 D36 2.50852 -0.00004 0.00160 -0.00026 0.00134 2.50986 D37 2.79694 -0.00003 0.00126 -0.00046 0.00080 2.79775 D38 -0.29183 -0.00005 -0.00460 0.00039 -0.00422 -0.29605 D39 0.73788 -0.00003 0.00138 -0.00046 0.00093 0.73881 D40 -2.35089 -0.00005 -0.00448 0.00039 -0.00410 -2.35499 D41 -1.46375 0.00003 0.00139 -0.00065 0.00075 -1.46301 D42 1.73066 0.00001 -0.00448 0.00020 -0.00428 1.72638 D43 0.06031 0.00002 -0.00182 0.00010 -0.00172 0.05859 D44 -2.04321 -0.00006 -0.00240 -0.00031 -0.00271 -2.04592 D45 2.14252 -0.00005 -0.00225 -0.00027 -0.00253 2.13999 D46 2.13630 0.00014 -0.00181 0.00007 -0.00174 2.13456 D47 0.03278 0.00006 -0.00239 -0.00034 -0.00273 0.03004 D48 -2.06468 0.00007 -0.00224 -0.00030 -0.00254 -2.06723 D49 -1.99554 0.00004 -0.00178 0.00023 -0.00154 -1.99708 D50 2.18412 -0.00004 -0.00236 -0.00018 -0.00254 2.18159 D51 0.08666 -0.00003 -0.00221 -0.00014 -0.00235 0.08431 D52 0.07638 -0.00003 -0.00566 0.00116 -0.00449 0.07189 D53 -3.06449 -0.00004 -0.00439 0.00028 -0.00410 -3.06859 D54 -3.11031 -0.00001 -0.00064 0.00044 -0.00020 -3.11051 D55 0.03201 -0.00002 0.00063 -0.00044 0.00019 0.03220 D56 3.05419 0.00004 0.00427 -0.00041 0.00386 3.05805 D57 -0.03179 0.00000 0.00392 -0.00040 0.00352 -0.02827 D58 -0.04464 0.00003 -0.00050 0.00028 -0.00022 -0.04486 D59 -3.13062 -0.00001 -0.00085 0.00029 -0.00055 -3.13117 D60 3.14031 -0.00001 0.00097 -0.00038 0.00060 3.14090 D61 -0.00216 0.00001 -0.00055 0.00068 0.00013 -0.00203 D62 3.14104 0.00001 -0.00081 0.00033 -0.00047 3.14056 D63 -0.01204 0.00002 -0.00059 0.00047 -0.00011 -0.01216 D64 0.00015 -0.00000 0.00043 -0.00053 -0.00009 0.00006 D65 3.13026 0.00000 0.00065 -0.00039 0.00027 3.13052 D66 -0.00196 -0.00001 0.00006 -0.00023 -0.00017 -0.00213 D67 -3.13817 0.00001 0.00117 -0.00072 0.00045 -3.13772 D68 0.00797 0.00000 0.00053 -0.00036 0.00017 0.00813 D69 -3.13898 -0.00001 -0.00057 0.00012 -0.00045 -3.13943 D70 3.11350 -0.00000 -0.00057 0.00045 -0.00012 3.11338 D71 -0.00943 0.00000 -0.00063 0.00052 -0.00010 -0.00954 D72 2.92457 0.00003 0.00186 0.00033 0.00219 2.92676 D73 0.19113 -0.00001 -0.00053 -0.00061 -0.00114 0.18999 D74 -0.23641 0.00002 0.00193 0.00025 0.00218 -0.23423 D75 -2.96985 -0.00002 -0.00047 -0.00069 -0.00115 -2.97100 D76 0.00585 -0.00000 0.00021 -0.00013 0.00007 0.00592 D77 -3.12114 -0.00001 -0.00008 -0.00031 -0.00039 -3.12152 D78 -3.11637 0.00001 0.00014 -0.00005 0.00009 -3.11628 D79 0.03983 -0.00000 -0.00014 -0.00023 -0.00037 0.03946 D80 -0.01378 0.00000 0.00029 -0.00031 -0.00001 -0.01379 D81 3.11376 0.00001 0.00056 -0.00014 0.00043 3.11418 D82 0.03603 -0.00002 0.00013 0.00001 0.00014 0.03617 D83 3.11902 0.00002 0.00046 0.00001 0.00048 3.11950 D84 -0.44245 -0.00003 0.00130 0.00007 0.00138 -0.44107 D85 1.64781 -0.00002 0.00134 0.00018 0.00152 1.64933 D86 -2.55901 -0.00004 0.00134 0.00012 0.00146 -2.55755 D87 1.65236 0.00001 0.00171 0.00038 0.00210 1.65446 D88 -2.54057 0.00002 0.00175 0.00049 0.00224 -2.53833 D89 -0.46420 -0.00000 0.00175 0.00043 0.00218 -0.46202 D90 -2.54195 0.00001 0.00190 0.00013 0.00203 -2.53991 D91 -0.45169 0.00002 0.00194 0.00023 0.00217 -0.44952 D92 1.62468 -0.00000 0.00194 0.00018 0.00211 1.62679 D93 0.86054 0.00003 -0.00061 0.00081 0.00020 0.86074 D94 -1.13403 -0.00001 -0.00057 0.00061 0.00005 -1.13398 D95 3.00878 0.00000 -0.00057 0.00062 0.00005 3.00883 Item Value Threshold Converged? Maximum Force 0.000168 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.010036 0.001800 NO RMS Displacement 0.002650 0.001200 NO Predicted change in Energy=-1.670417D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.307180 -0.974886 0.115388 2 8 0 0.240212 -0.433669 1.640509 3 6 0 1.398684 -0.405840 2.485525 4 6 0 0.956217 -0.043029 3.903170 5 8 0 -0.055883 -0.923852 4.443388 6 6 0 0.570496 -2.064953 4.999684 7 7 0 0.469702 -3.172242 4.023860 8 6 0 1.222665 -4.333955 3.942750 9 7 0 2.176975 -4.768960 4.776928 10 6 0 2.681973 -5.939177 4.370891 11 7 0 2.353743 -6.669717 3.294633 12 6 0 1.396697 -6.202905 2.472620 13 7 0 1.081579 -6.917856 1.364800 14 1 0 0.249307 -6.683958 0.844380 15 1 0 1.456087 -7.852248 1.286456 16 6 0 0.773979 -4.975256 2.783755 17 7 0 -0.235244 -4.248684 2.169917 18 6 0 -0.398033 -3.203884 2.956046 19 1 0 -1.094592 -2.397089 2.786901 20 1 0 3.462562 -6.362302 4.999587 21 6 0 2.032681 -1.659690 5.311967 22 6 0 2.084567 -0.158560 4.941440 23 8 0 1.855743 0.694640 6.051611 24 1 0 0.943157 0.544726 6.350145 25 1 0 3.061927 0.131441 4.546463 26 1 0 2.740004 -2.249800 4.727174 27 1 0 2.281283 -1.803386 6.365246 28 1 0 0.001186 -2.347051 5.889559 29 1 0 0.509573 0.954202 3.898150 30 1 0 1.907323 -1.375109 2.451247 31 1 0 2.095842 0.360468 2.125543 32 8 0 0.990625 -2.424109 0.203197 33 1 0 0.414475 -3.103805 0.626137 34 8 0 1.525943 -0.133673 -0.535894 35 1 0 1.223351 0.279663 -1.360762 36 8 0 -0.997261 -0.849953 -0.561052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.619690 0.000000 3 C 2.670720 1.434184 0.000000 4 C 3.954352 2.405181 1.528767 0.000000 5 O 4.343501 2.860783 2.493457 1.446385 0.000000 6 C 5.011380 3.748898 3.124028 2.332231 1.415602 7 N 4.486751 3.637693 3.298858 3.169107 2.346807 8 C 5.173988 4.634410 4.193397 4.299374 3.676157 9 N 6.294528 5.690599 4.989297 4.958642 4.458897 10 C 6.956517 6.612699 5.984919 6.161295 5.714419 11 N 6.835723 6.789066 6.387718 6.799735 6.335684 12 C 5.837445 5.942554 5.797080 6.339130 5.819134 13 N 6.122060 6.544356 6.615356 7.329549 6.833711 14 H 5.755717 6.300795 6.590083 7.345601 6.798883 15 H 7.070325 7.525890 7.542550 8.251120 7.762406 16 C 4.831257 4.713590 4.621554 5.060946 4.456111 17 N 3.902956 3.880808 4.187695 4.702264 4.031792 18 C 3.679008 3.132425 3.358368 3.566797 2.743683 19 H 3.335357 2.636462 3.205047 3.315640 2.448120 20 H 7.926921 7.537614 6.786718 6.886008 6.501196 21 C 5.518220 4.265639 3.156401 2.399391 2.378652 22 C 5.207329 3.791237 2.561855 1.537702 2.327070 23 O 6.357996 4.831236 3.759911 2.443175 2.976611 24 H 6.448712 4.861281 4.005792 2.516607 2.605863 25 H 5.333574 4.089742 2.702316 2.208683 3.293176 26 H 5.367738 4.367470 3.197550 2.954780 3.107356 27 H 6.606377 5.325902 4.217149 3.304009 3.151105 28 H 5.942855 4.666111 4.160379 3.188470 2.029819 29 H 4.251075 2.663773 2.153078 1.092696 2.035709 30 H 2.859523 2.079150 1.095158 2.187949 2.833096 31 H 3.003865 2.075879 1.096742 2.149771 3.413473 32 O 1.604697 2.567262 3.073913 4.400060 4.617918 33 H 2.191956 2.861633 3.421259 4.516723 4.420954 34 O 1.617773 2.545551 3.036320 4.476393 5.283919 35 H 2.142961 3.237751 3.910829 5.280575 6.064078 36 O 1.474702 2.559591 3.901208 4.939280 5.092747 6 7 8 9 10 6 C 0.000000 7 N 1.479352 0.000000 8 C 2.586659 1.386762 0.000000 9 N 3.153101 2.455891 1.340071 0.000000 10 C 4.456829 3.559564 2.211248 1.337646 0.000000 11 N 5.224080 4.039023 2.674916 2.416883 1.341550 12 C 4.918466 3.528538 2.384228 2.823981 2.307578 13 N 6.084756 4.634071 3.652708 4.178548 3.543396 14 H 6.221328 4.742342 4.008719 4.779964 4.348429 15 H 6.932901 5.510789 4.414608 4.712721 3.830976 16 C 3.663552 2.209367 1.398519 2.446159 2.662439 17 N 3.664080 2.256719 2.296891 3.589707 4.026438 18 C 2.532127 1.376296 2.208462 3.520758 4.355461 19 H 2.789129 2.139613 3.233747 4.504346 5.414596 20 H 5.179889 4.481711 3.201286 2.059381 1.087940 21 C 1.549110 2.527833 3.111684 3.158267 4.429584 22 C 2.435187 3.540059 4.378833 4.614259 5.839344 23 O 3.220833 4.581011 5.489523 5.619514 6.893113 24 H 2.961932 4.410398 5.447495 5.677374 6.998708 25 H 3.352131 4.231674 4.866941 4.984996 6.085030 26 H 2.194355 2.549475 2.694688 2.581790 3.706994 27 H 2.204533 3.261545 3.659636 3.365748 4.608987 28 H 1.093422 2.093151 3.038070 3.440588 4.732477 29 H 3.214403 4.128551 5.336207 6.025534 7.243030 30 H 2.959311 2.787391 3.383505 4.123072 5.011569 31 H 4.058329 4.327583 5.109040 5.774725 6.713468 32 O 4.828228 3.927916 4.205426 5.274918 5.708417 33 H 4.497941 3.398860 3.628548 4.807100 5.215751 34 O 5.940147 5.580313 6.147568 7.080664 7.688746 35 H 6.810193 6.440325 7.029418 8.004326 8.582155 36 O 5.903887 5.344757 6.111512 7.343597 7.985050 11 12 13 14 15 11 N 0.000000 12 C 1.345196 0.000000 13 N 2.324699 1.355625 0.000000 14 H 3.229952 2.049166 1.009070 0.000000 15 H 2.497386 2.032448 1.009695 1.736851 0.000000 16 C 2.372308 1.411278 2.425231 2.637445 3.314251 17 N 3.718768 2.563950 3.083296 2.814675 4.077595 18 C 4.438344 3.528297 4.302894 4.121783 5.275659 19 H 5.513996 4.559554 5.214924 4.894558 6.206131 20 H 2.056904 3.267838 4.380571 5.262529 4.475849 21 C 5.410461 5.395107 6.643270 6.955791 7.408440 22 C 6.721576 6.565237 7.712744 7.920536 8.540886 23 O 7.879257 7.784345 8.973050 9.172764 9.793658 24 H 7.960784 7.795603 8.975687 9.113108 9.819023 25 H 6.951572 6.870062 7.983567 8.250207 8.771867 26 H 4.662299 4.744947 5.987210 6.398548 6.698836 27 H 5.754571 5.940605 7.252692 7.643877 7.941271 28 H 5.563596 5.337652 6.521729 6.657639 7.322055 29 H 7.866978 7.351415 8.289412 8.230112 9.234198 30 H 5.379912 4.854771 5.708263 5.789206 6.596490 31 H 7.131394 6.609624 7.387927 7.394255 8.280221 32 O 5.425886 4.426564 4.642344 4.371153 5.554709 33 H 4.857710 3.738807 3.941781 3.590599 4.905985 34 O 7.620895 6.775207 7.059408 6.814777 7.931093 35 H 8.440638 7.533163 7.697602 7.369086 8.555110 36 O 7.743719 6.602143 6.697009 6.129012 7.646198 16 17 18 19 20 16 C 0.000000 17 N 1.386808 0.000000 18 C 2.130975 1.317614 0.000000 19 H 3.184103 2.132500 1.079224 0.000000 20 H 3.749972 5.113529 5.390348 6.433237 0.000000 21 C 4.355361 4.660350 3.720655 4.086509 4.925109 22 C 5.438180 5.458203 4.402168 4.445233 6.355207 23 O 6.633010 6.623914 5.464478 5.377880 7.313621 24 H 6.574037 6.468363 5.231708 5.050089 7.475188 25 H 5.866873 5.975350 5.062128 5.173603 6.521850 26 H 3.882041 4.403091 3.727526 4.300056 4.184371 27 H 5.015954 5.469293 4.556618 4.955155 4.903484 28 H 4.141339 4.184238 3.082051 3.290854 5.375445 29 H 6.039062 5.532772 4.359013 3.878063 7.966463 30 H 3.788943 3.595438 2.985616 3.188824 5.812477 31 H 5.536291 5.165289 4.428742 4.268534 7.437989 32 O 3.635184 2.949545 3.180345 3.320299 6.680209 33 H 2.878695 2.028827 2.469547 2.728669 6.247855 34 O 5.918314 5.230345 5.032050 4.799086 8.554990 35 H 6.707692 5.924452 5.779171 5.453528 9.464872 36 O 5.598495 4.426086 4.274348 3.689430 9.010922 21 22 23 24 25 21 C 0.000000 22 C 1.547052 0.000000 23 O 2.474116 1.418729 0.000000 24 H 2.669143 1.944705 0.971808 0.000000 25 H 2.203065 1.093317 2.009365 2.813052 0.000000 26 H 1.091109 2.201997 3.347504 3.697576 2.409689 27 H 1.091717 2.184347 2.553348 2.702673 2.767839 28 H 2.221047 3.166843 3.566164 3.076007 4.161126 29 H 3.339337 2.192556 2.552830 2.523478 2.758942 30 H 2.877572 2.777133 4.153209 4.451605 2.827142 31 H 3.773371 2.863354 3.947573 4.382909 2.616606 32 O 5.269701 5.364733 6.684233 6.826507 5.448402 33 H 5.163436 5.485026 6.777995 6.808491 5.731036 34 O 6.064898 5.505803 6.647563 6.943875 5.316002 35 H 6.995815 6.375852 7.450866 7.720548 6.188509 36 O 6.657971 6.344534 7.365644 7.312660 6.597488 26 27 28 29 30 26 H 0.000000 27 H 1.758689 0.000000 28 H 2.976864 2.391796 0.000000 29 H 3.990957 4.102415 3.888758 0.000000 30 H 2.576487 3.955079 4.049693 3.077812 0.000000 31 H 3.741247 4.763584 5.087834 2.451715 1.775909 32 O 4.853564 6.326289 5.772316 5.029620 2.644705 33 H 4.791233 6.173607 5.333582 5.213688 2.923698 34 O 5.801019 7.140323 6.964939 4.677310 3.257242 35 H 6.764717 8.071525 7.807719 5.349826 4.211592 36 O 6.625109 7.722142 6.696908 5.040834 4.217386 31 32 33 34 35 31 H 0.000000 32 O 3.559605 0.000000 33 H 4.132360 0.986313 0.000000 34 O 2.766262 2.465546 3.377479 0.000000 35 H 3.594731 3.132174 4.006234 0.970987 0.000000 36 O 4.272025 2.648346 2.912433 2.623024 2.616618 36 36 O 0.000000 Stoichiometry C10H14N5O6P Framework group C1[X(C10H14N5O6P)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.201801 -2.237256 0.129700 2 8 0 2.377585 -0.674472 -0.257861 3 6 0 2.036055 0.375564 0.657379 4 6 0 2.121048 1.710564 -0.082674 5 8 0 1.299037 1.773831 -1.271087 6 6 0 -0.020059 2.133933 -0.904697 7 7 0 -0.842716 0.905086 -0.864050 8 6 0 -2.052296 0.686640 -0.221938 9 7 0 -2.805903 1.562326 0.457061 10 6 0 -3.911353 0.982818 0.938149 11 7 0 -4.314774 -0.290949 0.817622 12 6 0 -3.533014 -1.147476 0.135885 13 7 0 -3.916062 -2.444101 0.037116 14 1 0 -3.446786 -3.050720 -0.618639 15 1 0 -4.851610 -2.681444 0.333599 16 6 0 -2.332835 -0.667475 -0.430572 17 7 0 -1.342014 -1.271433 -1.190008 18 6 0 -0.496226 -0.293711 -1.444586 19 1 0 0.421974 -0.391348 -2.003244 20 1 0 -4.580012 1.631061 1.500546 21 6 0 0.079934 2.845479 0.467690 22 6 0 1.601277 2.898788 0.743453 23 8 0 2.197394 4.117619 0.328858 24 1 0 2.119352 4.164988 -0.638652 25 1 0 1.826773 2.810926 1.809649 26 1 0 -0.456385 2.291964 1.240027 27 1 0 -0.339838 3.852833 0.438095 28 1 0 -0.413515 2.776892 -1.696762 29 1 0 3.147075 1.870396 -0.422830 30 1 0 1.036836 0.199239 1.069499 31 1 0 2.752847 0.384987 1.487418 32 8 0 0.686921 -2.386390 0.637588 33 1 0 0.020796 -2.288152 -0.083134 34 8 0 2.980876 -2.371337 1.541173 35 1 0 3.614772 -3.104881 1.487279 36 8 0 2.672663 -3.119895 -0.953806 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3144518 0.2373026 0.1527991 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 696 primitive gaussians, 362 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2163.6987857596 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 7.54D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-13362/484768/Gau-2426.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000036 -0.000026 0.000488 Ang= 0.06 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1456.02988627 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000070367 -0.000143042 -0.000139350 2 8 -0.000033980 0.000103690 0.000109233 3 6 -0.000001148 -0.000039749 -0.000026901 4 6 0.000053462 0.000037194 0.000017252 5 8 -0.000054301 -0.000004062 0.000023436 6 6 0.000009132 0.000062909 0.000012151 7 7 -0.000089107 -0.000077739 0.000026861 8 6 0.000080890 -0.000010505 -0.000033295 9 7 -0.000005022 0.000025713 -0.000015567 10 6 -0.000041136 -0.000025563 0.000040965 11 7 0.000004947 0.000017590 -0.000027992 12 6 0.000026258 -0.000018428 -0.000002577 13 7 -0.000039770 -0.000019350 0.000035529 14 1 0.000017533 0.000007262 -0.000004447 15 1 0.000010126 0.000017716 -0.000009223 16 6 0.000001891 -0.000012813 0.000021784 17 7 0.000008256 -0.000011919 -0.000015791 18 6 0.000023020 0.000078344 0.000018991 19 1 -0.000014120 -0.000017666 -0.000023823 20 1 0.000010923 0.000009357 -0.000010713 21 6 0.000009575 -0.000040764 -0.000071290 22 6 -0.000038723 -0.000022129 -0.000063608 23 8 0.000007943 0.000037764 0.000044675 24 1 0.000002822 -0.000017051 0.000004583 25 1 0.000003539 0.000001167 0.000006421 26 1 -0.000000434 -0.000022538 0.000023725 27 1 -0.000001811 0.000018871 0.000015177 28 1 0.000012936 -0.000011402 -0.000003468 29 1 -0.000003816 -0.000012784 0.000010623 30 1 0.000011345 0.000008053 0.000013466 31 1 -0.000002371 0.000003632 0.000006663 32 8 0.000003455 0.000130022 0.000029386 33 1 -0.000038854 -0.000022410 0.000017396 34 8 0.000001899 -0.000145050 -0.000134022 35 1 -0.000026448 0.000113095 0.000095632 36 8 0.000020722 0.000002584 0.000008120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145050 RMS 0.000045956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000139653 RMS 0.000027476 Search for a local minimum. Step number 20 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 DE= -1.90D-06 DEPred=-1.67D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.85D-02 DXNew= 1.3130D+00 5.5582D-02 Trust test= 1.14D+00 RLast= 1.85D-02 DXMaxT set to 7.81D-01 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 0 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00204 0.00329 0.00431 0.00607 0.00718 Eigenvalues --- 0.01371 0.01509 0.01801 0.02004 0.02059 Eigenvalues --- 0.02132 0.02181 0.02218 0.02299 0.02433 Eigenvalues --- 0.02484 0.02489 0.02759 0.03001 0.03248 Eigenvalues --- 0.03696 0.04141 0.04222 0.04853 0.04879 Eigenvalues --- 0.05402 0.05462 0.05936 0.05964 0.06404 Eigenvalues --- 0.06746 0.06881 0.07619 0.08387 0.08838 Eigenvalues --- 0.10524 0.11219 0.12253 0.13273 0.13506 Eigenvalues --- 0.14585 0.15229 0.15566 0.15965 0.15999 Eigenvalues --- 0.16001 0.16021 0.16079 0.16786 0.17248 Eigenvalues --- 0.19686 0.20498 0.21887 0.21951 0.22632 Eigenvalues --- 0.23188 0.24744 0.24947 0.24981 0.25075 Eigenvalues --- 0.25186 0.26030 0.27415 0.28103 0.29005 Eigenvalues --- 0.29922 0.34064 0.34168 0.34204 0.34242 Eigenvalues --- 0.34343 0.34360 0.34633 0.34868 0.35035 Eigenvalues --- 0.36399 0.37423 0.38471 0.39139 0.39688 Eigenvalues --- 0.42418 0.42938 0.45204 0.45610 0.45908 Eigenvalues --- 0.46055 0.46878 0.47882 0.49016 0.50464 Eigenvalues --- 0.52146 0.52834 0.53051 0.53109 0.53322 Eigenvalues --- 0.54447 0.56625 0.57228 0.58247 0.65677 Eigenvalues --- 0.85951 1.03401 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.80466601D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.40156 -0.23689 -0.01339 -0.13785 -0.08314 RFO-DIIS coefs: 0.03022 0.09501 -0.06229 0.01206 -0.00528 Iteration 1 RMS(Cart)= 0.00132064 RMS(Int)= 0.00000324 Iteration 2 RMS(Cart)= 0.00000236 RMS(Int)= 0.00000267 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.06077 0.00014 -0.00016 0.00018 0.00001 3.06078 R2 3.03244 -0.00011 0.00014 -0.00014 -0.00000 3.03244 R3 3.05715 -0.00002 -0.00013 0.00008 -0.00004 3.05710 R4 2.78678 -0.00002 0.00008 -0.00007 0.00001 2.78679 R5 2.71021 0.00001 0.00018 -0.00001 0.00018 2.71039 R6 2.88895 0.00002 0.00001 0.00003 0.00004 2.88899 R7 2.06955 -0.00000 -0.00006 0.00003 -0.00003 2.06952 R8 2.07254 -0.00000 -0.00001 -0.00002 -0.00003 2.07252 R9 2.73327 0.00005 -0.00005 0.00002 -0.00003 2.73325 R10 2.90584 -0.00003 0.00006 -0.00008 -0.00002 2.90582 R11 2.06490 -0.00001 -0.00000 -0.00001 -0.00001 2.06489 R12 2.67510 0.00003 0.00030 -0.00015 0.00015 2.67525 R13 2.79557 0.00003 -0.00019 0.00007 -0.00012 2.79545 R14 2.92739 -0.00002 -0.00010 0.00001 -0.00008 2.92731 R15 2.06627 -0.00001 -0.00003 0.00001 -0.00002 2.06625 R16 2.62060 0.00002 -0.00010 0.00009 -0.00001 2.62059 R17 2.60082 -0.00000 0.00000 0.00006 0.00007 2.60089 R18 2.53237 -0.00002 0.00008 -0.00006 0.00002 2.53239 R19 2.64282 -0.00003 0.00010 -0.00009 0.00001 2.64283 R20 2.52778 -0.00000 -0.00001 0.00000 -0.00001 2.52777 R21 2.53516 0.00001 -0.00001 0.00000 -0.00000 2.53516 R22 2.05591 -0.00000 0.00001 -0.00001 0.00000 2.05591 R23 2.54205 -0.00002 0.00002 -0.00002 -0.00001 2.54205 R24 2.56176 -0.00002 -0.00012 0.00001 -0.00011 2.56165 R25 2.66693 0.00000 0.00005 -0.00002 0.00004 2.66696 R26 1.90687 -0.00001 -0.00002 -0.00001 -0.00003 1.90683 R27 1.90805 -0.00001 -0.00003 -0.00000 -0.00004 1.90801 R28 2.62069 0.00002 -0.00022 0.00013 -0.00009 2.62060 R29 2.48993 0.00004 -0.00007 0.00003 -0.00004 2.48989 R30 2.03944 -0.00000 0.00001 0.00000 0.00001 2.03945 R31 2.92351 -0.00000 0.00011 0.00000 0.00011 2.92362 R32 2.06190 -0.00000 0.00002 -0.00004 -0.00003 2.06187 R33 2.06305 0.00001 0.00002 0.00003 0.00005 2.06310 R34 2.68101 0.00005 0.00017 -0.00005 0.00012 2.68113 R35 2.06607 0.00000 -0.00005 0.00004 -0.00001 2.06606 R36 1.83645 0.00000 -0.00001 0.00001 0.00000 1.83645 R37 1.86386 0.00005 -0.00022 0.00007 -0.00014 1.86372 R38 1.83490 -0.00002 -0.00002 -0.00001 -0.00003 1.83487 A1 1.84197 -0.00004 -0.00015 -0.00000 -0.00015 1.84182 A2 1.80953 0.00005 0.00005 0.00031 0.00036 1.80989 A3 1.94661 -0.00003 0.00027 -0.00031 -0.00004 1.94658 A4 1.74241 0.00002 -0.00013 -0.00008 -0.00021 1.74220 A5 2.06956 0.00003 -0.00014 0.00026 0.00012 2.06968 A6 2.02380 -0.00002 0.00007 -0.00014 -0.00007 2.02373 A7 2.12690 0.00005 -0.00013 0.00016 0.00002 2.12692 A8 1.89356 -0.00003 -0.00034 0.00021 -0.00013 1.89343 A9 1.91723 0.00004 -0.00018 0.00017 -0.00001 1.91722 A10 1.91095 -0.00000 0.00008 -0.00013 -0.00005 1.91090 A11 1.95356 -0.00002 0.00018 -0.00007 0.00011 1.95367 A12 1.89920 0.00001 0.00033 -0.00028 0.00005 1.89925 A13 1.88903 -0.00000 -0.00006 0.00008 0.00002 1.88906 A14 1.98706 -0.00001 0.00019 -0.00004 0.00014 1.98720 A15 1.97787 0.00000 -0.00035 0.00008 -0.00027 1.97760 A16 1.90777 0.00000 -0.00026 0.00015 -0.00011 1.90766 A17 1.78802 0.00000 0.00004 0.00009 0.00014 1.78816 A18 1.84572 0.00000 -0.00002 -0.00000 -0.00002 1.84570 A19 1.95154 -0.00000 0.00045 -0.00030 0.00015 1.95169 A20 1.90503 -0.00002 -0.00012 -0.00000 -0.00013 1.90490 A21 1.89019 0.00008 -0.00004 0.00013 0.00010 1.89028 A22 1.86084 0.00001 -0.00021 0.00016 -0.00006 1.86078 A23 1.87277 -0.00002 -0.00003 0.00004 0.00001 1.87277 A24 1.97480 -0.00010 0.00033 -0.00034 -0.00001 1.97479 A25 1.88415 0.00002 -0.00001 -0.00003 -0.00004 1.88411 A26 1.97674 0.00002 -0.00006 0.00007 0.00001 1.97675 A27 2.25057 -0.00010 0.00025 -0.00017 0.00006 2.25062 A28 2.17967 0.00009 -0.00007 0.00012 0.00003 2.17970 A29 1.85219 0.00002 -0.00001 0.00002 -0.00000 1.85219 A30 2.24233 -0.00003 0.00010 -0.00004 0.00006 2.24239 A31 1.83218 0.00001 -0.00004 0.00001 -0.00002 1.83215 A32 2.20868 0.00002 -0.00006 0.00003 -0.00003 2.20864 A33 1.94322 -0.00000 -0.00000 0.00001 0.00001 1.94324 A34 2.24919 -0.00000 0.00007 -0.00004 0.00003 2.24922 A35 2.02162 0.00000 -0.00004 0.00002 -0.00002 2.02160 A36 2.01237 0.00000 -0.00004 0.00003 -0.00001 2.01236 A37 2.06614 -0.00000 -0.00003 0.00000 -0.00002 2.06611 A38 2.07343 0.00001 0.00004 0.00000 0.00004 2.07347 A39 2.07268 0.00000 0.00000 0.00000 0.00001 2.07269 A40 2.13692 -0.00001 -0.00004 -0.00001 -0.00005 2.13688 A41 2.08397 0.00000 0.00013 0.00017 0.00029 2.08426 A42 2.05472 0.00000 0.00035 0.00004 0.00039 2.05511 A43 2.07193 0.00000 0.00033 0.00004 0.00036 2.07229 A44 2.02643 -0.00001 0.00002 -0.00001 0.00001 2.02644 A45 1.93912 -0.00001 0.00003 -0.00001 0.00002 1.93913 A46 2.31757 0.00002 -0.00005 0.00002 -0.00002 2.31754 A47 1.81446 0.00002 0.00002 0.00003 0.00004 1.81451 A48 1.98585 -0.00003 0.00002 -0.00007 -0.00004 1.98581 A49 2.10754 0.00005 -0.00011 0.00012 0.00001 2.10756 A50 2.18832 -0.00002 0.00013 -0.00010 0.00003 2.18835 A51 1.81030 0.00000 0.00030 -0.00010 0.00019 1.81049 A52 1.94159 -0.00001 0.00025 -0.00002 0.00023 1.94182 A53 1.95519 0.00001 -0.00053 0.00016 -0.00037 1.95482 A54 1.95484 0.00002 0.00059 0.00005 0.00064 1.95548 A55 1.92960 -0.00002 -0.00061 -0.00004 -0.00065 1.92895 A56 1.87369 -0.00000 0.00000 -0.00005 -0.00005 1.87364 A57 1.78238 0.00001 0.00010 0.00007 0.00017 1.78255 A58 1.94424 0.00001 0.00000 0.00013 0.00013 1.94437 A59 1.97372 -0.00000 -0.00002 -0.00009 -0.00010 1.97362 A60 1.97220 -0.00002 -0.00015 -0.00002 -0.00017 1.97203 A61 1.95399 0.00000 0.00016 -0.00012 0.00005 1.95404 A62 1.84145 -0.00000 -0.00010 0.00002 -0.00008 1.84137 A63 1.87451 -0.00001 -0.00011 0.00002 -0.00009 1.87443 A64 1.97908 -0.00003 0.00082 -0.00054 0.00028 1.97936 A65 1.90559 0.00002 0.00008 -0.00005 0.00003 1.90562 D1 0.91321 0.00002 0.00045 -0.00007 0.00038 0.91359 D2 -0.91035 -0.00001 0.00062 -0.00009 0.00053 -0.90983 D3 -3.10021 0.00001 0.00034 0.00005 0.00040 -3.09981 D4 1.21985 -0.00003 0.00060 -0.00048 0.00012 1.21996 D5 3.09249 0.00002 0.00057 -0.00018 0.00040 3.09289 D6 -0.97612 0.00002 0.00047 -0.00026 0.00021 -0.97591 D7 -2.23693 0.00009 0.00292 0.00221 0.00513 -2.23180 D8 2.14765 0.00011 0.00311 0.00215 0.00526 2.15291 D9 -0.09738 0.00006 0.00334 0.00196 0.00531 -0.09207 D10 -2.99652 0.00003 -0.00090 0.00047 -0.00043 -2.99695 D11 -0.85596 0.00001 -0.00102 0.00063 -0.00039 -0.85634 D12 1.21621 0.00003 -0.00115 0.00076 -0.00039 1.21582 D13 0.97711 0.00002 -0.00015 0.00022 0.00007 0.97718 D14 3.01157 0.00002 -0.00021 0.00037 0.00016 3.01172 D15 -1.08229 0.00002 -0.00007 0.00015 0.00008 -1.08221 D16 -1.14127 0.00000 0.00019 -0.00009 0.00010 -1.14117 D17 0.89319 0.00000 0.00013 0.00006 0.00019 0.89338 D18 3.08252 0.00000 0.00027 -0.00016 0.00011 3.08263 D19 3.05497 0.00000 -0.00006 0.00003 -0.00003 3.05494 D20 -1.19375 0.00001 -0.00012 0.00018 0.00006 -1.19370 D21 0.99558 0.00001 0.00002 -0.00004 -0.00002 0.99555 D22 1.46923 0.00003 -0.00094 0.00047 -0.00046 1.46877 D23 -0.67305 0.00002 -0.00065 0.00034 -0.00031 -0.67336 D24 -2.71920 0.00002 -0.00116 0.00063 -0.00053 -2.71973 D25 -1.47976 -0.00000 -0.00068 -0.00021 -0.00089 -1.48065 D26 2.69353 0.00001 -0.00057 -0.00029 -0.00086 2.69267 D27 0.62303 0.00001 -0.00043 -0.00035 -0.00078 0.62225 D28 0.66872 -0.00001 -0.00061 -0.00016 -0.00078 0.66794 D29 -1.44118 0.00000 -0.00050 -0.00024 -0.00074 -1.44192 D30 2.77151 -0.00000 -0.00036 -0.00030 -0.00066 2.77085 D31 2.63775 -0.00001 -0.00043 -0.00024 -0.00066 2.63709 D32 0.52786 0.00001 -0.00031 -0.00032 -0.00063 0.52723 D33 -1.54264 0.00000 -0.00017 -0.00037 -0.00055 -1.54319 D34 -1.74350 0.00005 0.00134 -0.00010 0.00124 -1.74226 D35 0.38683 -0.00002 0.00159 -0.00034 0.00125 0.38808 D36 2.50986 -0.00000 0.00139 -0.00016 0.00123 2.51110 D37 2.79775 -0.00002 0.00063 -0.00048 0.00014 2.79789 D38 -0.29605 0.00000 -0.00290 0.00047 -0.00244 -0.29849 D39 0.73881 -0.00002 0.00072 -0.00056 0.00016 0.73897 D40 -2.35499 -0.00000 -0.00281 0.00039 -0.00242 -2.35741 D41 -1.46301 0.00001 0.00057 -0.00039 0.00018 -1.46283 D42 1.72638 0.00003 -0.00297 0.00057 -0.00240 1.72398 D43 0.05859 0.00000 -0.00187 0.00018 -0.00169 0.05690 D44 -2.04592 -0.00003 -0.00288 0.00019 -0.00269 -2.04861 D45 2.13999 -0.00002 -0.00269 0.00015 -0.00254 2.13745 D46 2.13456 0.00004 -0.00187 0.00025 -0.00162 2.13294 D47 0.03004 0.00002 -0.00287 0.00026 -0.00261 0.02743 D48 -2.06723 0.00002 -0.00268 0.00022 -0.00246 -2.06969 D49 -1.99708 0.00001 -0.00167 -0.00000 -0.00167 -1.99875 D50 2.18159 -0.00002 -0.00267 0.00001 -0.00267 2.17892 D51 0.08431 -0.00002 -0.00248 -0.00003 -0.00251 0.08180 D52 0.07189 0.00001 -0.00361 0.00119 -0.00242 0.06947 D53 -3.06859 0.00000 -0.00287 0.00089 -0.00197 -3.07056 D54 -3.11051 -0.00000 -0.00059 0.00038 -0.00022 -3.11073 D55 0.03220 -0.00001 0.00015 0.00008 0.00023 0.03243 D56 3.05805 -0.00001 0.00316 -0.00125 0.00191 3.05995 D57 -0.02827 -0.00001 0.00220 -0.00035 0.00185 -0.02642 D58 -0.04486 0.00001 0.00029 -0.00048 -0.00018 -0.04504 D59 -3.13117 0.00001 -0.00067 0.00043 -0.00024 -3.13141 D60 3.14090 -0.00002 0.00085 -0.00032 0.00053 3.14144 D61 -0.00203 -0.00000 -0.00004 0.00003 -0.00001 -0.00204 D62 3.14056 0.00001 -0.00064 0.00021 -0.00043 3.14014 D63 -0.01216 0.00001 -0.00053 0.00031 -0.00022 -0.01237 D64 0.00006 -0.00000 0.00008 -0.00007 0.00001 0.00007 D65 3.13052 0.00000 0.00020 0.00002 0.00022 3.13074 D66 -0.00213 0.00001 -0.00026 0.00018 -0.00008 -0.00221 D67 -3.13772 -0.00002 0.00092 -0.00045 0.00047 -3.13725 D68 0.00813 -0.00002 0.00049 -0.00034 0.00015 0.00829 D69 -3.13943 0.00002 -0.00068 0.00028 -0.00039 -3.13983 D70 3.11338 0.00001 -0.00020 0.00024 0.00005 3.11343 D71 -0.00954 0.00001 -0.00039 0.00026 -0.00013 -0.00967 D72 2.92676 0.00001 0.00156 0.00012 0.00168 2.92845 D73 0.18999 -0.00002 -0.00064 -0.00055 -0.00118 0.18881 D74 -0.23423 0.00001 0.00177 0.00010 0.00187 -0.23236 D75 -2.97100 -0.00002 -0.00043 -0.00056 -0.00100 -2.97200 D76 0.00592 0.00000 0.00014 -0.00008 0.00006 0.00598 D77 -3.12152 -0.00001 -0.00000 -0.00021 -0.00021 -3.12173 D78 -3.11628 0.00000 -0.00006 -0.00007 -0.00013 -3.11640 D79 0.03946 -0.00001 -0.00021 -0.00019 -0.00039 0.03907 D80 -0.01379 -0.00000 0.00069 -0.00058 0.00011 -0.01369 D81 3.11418 0.00000 0.00083 -0.00046 0.00036 3.11455 D82 0.03617 -0.00001 -0.00060 0.00065 0.00005 0.03622 D83 3.11950 0.00000 0.00040 -0.00030 0.00011 3.11960 D84 -0.44107 0.00000 0.00147 0.00000 0.00148 -0.43959 D85 1.64933 0.00001 0.00146 0.00019 0.00165 1.65098 D86 -2.55755 -0.00000 0.00135 0.00012 0.00147 -2.55608 D87 1.65446 0.00000 0.00226 -0.00005 0.00220 1.65666 D88 -2.53833 0.00001 0.00225 0.00013 0.00238 -2.53595 D89 -0.46202 -0.00000 0.00213 0.00006 0.00219 -0.45982 D90 -2.53991 0.00000 0.00223 -0.00011 0.00213 -2.53779 D91 -0.44952 0.00001 0.00222 0.00008 0.00230 -0.44722 D92 1.62679 -0.00000 0.00211 0.00001 0.00212 1.62891 D93 0.86074 0.00001 0.00003 0.00034 0.00037 0.86110 D94 -1.13398 0.00000 -0.00001 0.00018 0.00018 -1.13381 D95 3.00883 0.00001 -0.00006 0.00033 0.00027 3.00910 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.006815 0.001800 NO RMS Displacement 0.001321 0.001200 NO Predicted change in Energy=-8.390428D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.307551 -0.975069 0.115127 2 8 0 0.240537 -0.434096 1.640340 3 6 0 1.399002 -0.406565 2.485537 4 6 0 0.956321 -0.043299 3.903024 5 8 0 -0.056155 -0.923580 4.443382 6 6 0 0.569899 -2.065012 4.999573 7 7 0 0.470040 -3.171804 4.023183 8 6 0 1.223058 -4.333484 3.942176 9 7 0 2.178377 -4.767754 4.775602 10 6 0 2.683487 -5.937909 4.369550 11 7 0 2.354501 -6.669090 3.293961 12 6 0 1.396515 -6.202992 2.472643 13 7 0 1.080516 -6.918533 1.365529 14 1 0 0.248516 -6.684401 0.844813 15 1 0 1.455880 -7.852496 1.286421 16 6 0 0.773550 -4.975471 2.783872 17 7 0 -0.236360 -4.249508 2.170551 18 6 0 -0.398715 -3.204291 2.956180 19 1 0 -1.095684 -2.397800 2.787240 20 1 0 3.464551 -6.360647 4.997918 21 6 0 2.031741 -1.659737 5.313225 22 6 0 2.084689 -0.158940 4.941251 23 8 0 1.856859 0.695336 6.050880 24 1 0 0.944297 0.546168 6.349869 25 1 0 3.062183 0.130009 4.545851 26 1 0 2.739875 -2.251170 4.730781 27 1 0 2.278391 -1.801717 6.367222 28 1 0 -0.000086 -2.347647 5.888833 29 1 0 0.509994 0.954066 3.897562 30 1 0 1.907275 -1.376015 2.451455 31 1 0 2.096442 0.359430 2.125482 32 8 0 0.990262 -2.424629 0.203050 33 1 0 0.413865 -3.104224 0.625636 34 8 0 1.526925 -0.134809 -0.536184 35 1 0 1.223335 0.282532 -1.358649 36 8 0 -0.996708 -0.849310 -0.561526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.619697 0.000000 3 C 2.670825 1.434279 0.000000 4 C 3.954398 2.405163 1.528790 0.000000 5 O 4.343815 2.860885 2.493580 1.446371 0.000000 6 C 5.011449 3.748708 3.123817 2.332180 1.415683 7 N 4.486084 3.636710 3.297555 3.168351 2.346904 8 C 5.173337 4.633468 4.192069 4.298648 3.676280 9 N 6.293209 5.689085 4.987163 4.957347 4.458831 10 C 6.955212 6.611244 5.982906 6.160128 5.714419 11 N 6.834974 6.788111 6.386372 6.799042 6.335875 12 C 5.837372 5.942153 5.796442 6.338895 5.819472 13 N 6.122561 6.544388 6.615253 7.329608 6.834080 14 H 5.756075 6.300734 6.589903 7.345603 6.799234 15 H 7.070332 7.525622 7.542082 8.251044 7.762894 16 C 4.831416 4.713370 4.621157 5.060852 4.456478 17 N 3.904172 3.881485 4.188297 4.702781 4.032372 18 C 3.679650 3.132740 3.358655 3.567143 2.744223 19 H 3.336678 2.637613 3.206165 3.316530 2.448826 20 H 7.925450 7.536021 6.784515 6.884686 6.501121 21 C 5.519224 4.266227 3.156995 2.399597 2.378627 22 C 5.207280 3.791123 2.561643 1.537693 2.327179 23 O 6.357970 4.831250 3.759720 2.443325 2.977342 24 H 6.449157 4.861672 4.005936 2.516876 2.606868 25 H 5.332965 4.089241 2.701662 2.208600 3.293112 26 H 5.371117 4.370272 3.200255 2.956508 3.108517 27 H 6.607288 5.326035 4.217494 3.303358 3.149983 28 H 5.942583 4.665754 4.160248 3.188757 2.029886 29 H 4.250807 2.663578 2.153013 1.092691 2.035681 30 H 2.859774 2.079215 1.095142 2.188035 2.833289 31 H 3.003755 2.075916 1.096728 2.149819 3.413569 32 O 1.604696 2.567122 3.073987 4.400193 4.618284 33 H 2.192082 2.861687 3.421563 4.517167 4.421686 34 O 1.617750 2.545903 3.036612 4.476665 5.284352 35 H 2.142950 3.236260 3.909409 5.278509 6.062620 36 O 1.474708 2.559568 3.901286 4.939249 5.093059 6 7 8 9 10 6 C 0.000000 7 N 1.479290 0.000000 8 C 2.586633 1.386758 0.000000 9 N 3.153122 2.455933 1.340084 0.000000 10 C 4.456850 3.559586 2.211262 1.337638 0.000000 11 N 5.224122 4.039055 2.674958 2.416890 1.341547 12 C 4.918491 3.528546 2.384255 2.823975 2.307557 13 N 6.084708 4.633982 3.652657 4.178485 3.543343 14 H 6.221260 4.742305 4.008765 4.780063 4.348575 15 H 6.933068 5.510955 4.414826 4.712963 3.831233 16 C 3.663547 2.209350 1.398525 2.446154 2.662427 17 N 3.664075 2.256700 2.296869 3.589683 4.026388 18 C 2.532120 1.376331 2.208486 3.520812 4.355485 19 H 2.789146 2.139656 3.233777 4.504413 5.414629 20 H 5.179913 4.481732 3.201293 2.059363 1.087941 21 C 1.549067 2.527739 3.111699 3.157581 4.429227 22 C 2.435384 3.539390 4.378056 4.612742 5.837969 23 O 3.221961 4.581440 5.489751 5.619169 6.892759 24 H 2.963399 4.411542 5.448459 5.677943 6.999264 25 H 3.351934 4.230172 4.865139 4.982167 6.082280 26 H 2.194470 2.549590 2.694191 2.578854 3.704823 27 H 2.204253 3.262175 3.661205 3.367586 4.611169 28 H 1.093411 2.093060 3.037944 3.441207 4.732839 29 H 3.214475 4.127975 5.335601 6.024424 7.241972 30 H 2.959087 2.785826 3.381867 4.120564 5.009238 31 H 4.058159 4.326207 5.107506 5.772163 6.710957 32 O 4.828319 3.927126 4.204639 5.273527 5.707002 33 H 4.498404 3.398684 3.628403 4.806564 5.215155 34 O 5.940218 5.579263 6.146293 7.078393 7.686341 35 H 6.809180 6.439255 7.028965 8.002908 8.581270 36 O 5.904067 5.344612 6.111477 7.343044 7.984559 11 12 13 14 15 11 N 0.000000 12 C 1.345194 0.000000 13 N 2.324673 1.355565 0.000000 14 H 3.230129 2.049265 1.009053 0.000000 15 H 2.497636 2.032612 1.009675 1.737006 0.000000 16 C 2.372328 1.411296 2.425163 2.637433 3.314394 17 N 3.718735 2.563912 3.083167 2.814497 4.077608 18 C 4.438370 3.528295 4.302777 4.121643 5.275739 19 H 5.514023 4.559552 5.214800 4.894369 6.206178 20 H 2.056896 3.267819 4.380537 5.262697 4.476113 21 C 5.410658 5.395701 6.644100 6.956569 7.409253 22 C 6.720745 6.564920 7.712732 7.920478 8.540725 23 O 7.879278 7.784769 8.973640 9.173354 9.794197 24 H 7.961608 7.796701 8.976857 9.114323 9.820274 25 H 6.949518 6.868737 7.982694 8.249279 8.770661 26 H 4.661650 4.745598 5.988545 6.400090 6.699785 27 H 5.756913 5.942783 7.254905 7.645783 7.943739 28 H 5.563480 5.337090 6.520811 6.656679 7.321571 29 H 7.866324 7.351177 8.289421 8.230056 9.234083 30 H 5.378333 4.853971 5.708088 5.788933 6.595898 31 H 7.129659 6.608767 7.387718 7.393950 8.279497 32 O 5.424973 4.426300 4.642702 4.371236 5.554479 33 H 4.857396 3.738904 3.942184 3.590689 4.905968 34 O 7.619168 6.774430 7.059370 6.814591 7.930299 35 H 8.441052 7.534641 7.700447 7.371816 8.557404 36 O 7.743721 6.602697 6.698050 6.129980 7.646876 16 17 18 19 20 16 C 0.000000 17 N 1.386760 0.000000 18 C 2.130956 1.317592 0.000000 19 H 3.184091 2.132502 1.079228 0.000000 20 H 3.749960 5.113478 5.390372 6.433273 0.000000 21 C 4.356003 4.661287 3.721348 4.087313 4.924523 22 C 5.438045 5.458644 4.402495 4.446012 6.353613 23 O 6.633623 6.624953 5.465517 5.379251 7.313023 24 H 6.575255 6.469865 5.233236 5.051811 7.475530 25 H 5.865862 5.975166 5.061861 5.174011 6.518810 26 H 3.883131 4.405236 3.729397 4.302367 4.181426 27 H 5.017734 5.470622 4.557337 4.955398 4.905692 28 H 4.140622 4.183123 3.081103 3.289791 5.376022 29 H 6.038971 5.533244 4.359345 3.878920 7.965251 30 H 3.788392 3.595975 2.985788 3.189758 5.810003 31 H 5.535765 5.165879 4.428993 4.269650 7.435190 32 O 3.635162 2.950567 3.180700 3.321134 6.678706 33 H 2.879049 2.030081 2.470169 2.729525 6.247226 34 O 5.917969 5.231284 5.032536 4.800453 8.552295 35 H 6.708903 5.926664 5.779856 5.454395 9.463658 36 O 5.599170 4.427608 4.275252 3.690779 9.010277 21 22 23 24 25 21 C 0.000000 22 C 1.547113 0.000000 23 O 2.474083 1.418792 0.000000 24 H 2.668929 1.944704 0.971810 0.000000 25 H 2.203149 1.093311 2.009356 2.813025 0.000000 26 H 1.091095 2.202497 3.347279 3.697384 2.409999 27 H 1.091744 2.183949 2.552065 2.700495 2.768265 28 H 2.221006 3.167749 3.568508 3.078730 4.161715 29 H 3.339428 2.192654 2.552992 2.523650 2.759170 30 H 2.878492 2.777018 4.153179 4.451937 2.826379 31 H 3.773981 2.863111 3.947023 4.382666 2.616004 32 O 5.271018 5.364855 6.684482 6.827235 5.447840 33 H 5.165033 5.485516 6.778803 6.809814 5.730789 34 O 6.065957 5.505813 6.647361 6.944128 5.315471 35 H 6.995701 6.373818 7.448011 7.718070 6.186092 36 O 6.658903 6.344459 7.365642 7.313155 6.596890 26 27 28 29 30 26 H 0.000000 27 H 1.758669 0.000000 28 H 2.976202 2.391308 0.000000 29 H 3.992513 4.101316 3.889299 0.000000 30 H 2.579621 3.956284 4.049402 3.077807 0.000000 31 H 3.743905 4.764035 5.087878 2.451669 1.775898 32 O 4.857117 6.328058 5.771901 5.029479 2.644963 33 H 4.794814 6.175662 5.333386 5.213872 2.924140 34 O 5.804408 7.141450 6.964858 4.677382 3.257491 35 H 6.767621 8.071327 7.806445 5.346734 4.211347 36 O 6.628406 7.722752 6.696670 5.040414 4.217652 31 32 33 34 35 31 H 0.000000 32 O 3.559545 0.000000 33 H 4.132494 0.986236 0.000000 34 O 2.766421 2.465310 3.377300 0.000000 35 H 3.592686 3.133999 4.007836 0.970973 0.000000 36 O 4.271842 2.648443 2.912680 2.622951 2.616307 36 36 O 0.000000 Stoichiometry C10H14N5O6P Framework group C1[X(C10H14N5O6P)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.200865 -2.238084 0.130071 2 8 0 2.376930 -0.675375 -0.257693 3 6 0 2.035447 0.374935 0.657399 4 6 0 2.121393 1.709777 -0.082878 5 8 0 1.299929 1.773434 -1.271631 6 6 0 -0.019282 2.133762 -0.905564 7 7 0 -0.841890 0.904997 -0.863730 8 6 0 -2.051536 0.687128 -0.221553 9 7 0 -2.804100 1.562820 0.458619 10 6 0 -3.909695 0.983753 0.939885 11 7 0 -4.314215 -0.289581 0.818504 12 6 0 -3.533469 -1.146157 0.135673 13 7 0 -3.917564 -2.442335 0.035929 14 1 0 -3.448254 -3.049323 -0.619435 15 1 0 -4.852726 -2.679760 0.333494 16 6 0 -2.333241 -0.666607 -0.431109 17 7 0 -1.343243 -1.270779 -1.191362 18 6 0 -0.496671 -0.293636 -1.445445 19 1 0 0.421207 -0.391602 -2.004583 20 1 0 -4.577745 1.632159 1.502819 21 6 0 0.080722 2.846590 0.466107 22 6 0 1.601946 2.898174 0.743190 23 8 0 2.199487 4.116751 0.329688 24 1 0 2.122055 4.164706 -0.637845 25 1 0 1.826496 2.809667 1.809526 26 1 0 -0.457712 2.295356 1.238583 27 1 0 -0.336932 3.854793 0.434540 28 1 0 -0.412803 2.775936 -1.698219 29 1 0 3.147654 1.868918 -0.422636 30 1 0 1.036009 0.199043 1.069130 31 1 0 2.751929 0.384081 1.487689 32 8 0 0.685699 -2.386799 0.637228 33 1 0 0.019812 -2.288743 -0.083634 34 8 0 2.978915 -2.372476 1.542052 35 1 0 3.615999 -3.103149 1.487013 36 8 0 2.672222 -3.120909 -0.953076 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3144063 0.2373202 0.1528141 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 696 primitive gaussians, 362 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2163.6848567033 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 7.54D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-13362/484768/Gau-2426.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000010 0.000004 0.000192 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1456.02988738 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000048253 -0.000182376 -0.000128421 2 8 -0.000013760 0.000111237 0.000131213 3 6 -0.000076065 -0.000042221 -0.000054373 4 6 0.000074928 0.000027179 0.000007906 5 8 -0.000030547 -0.000064009 0.000022965 6 6 0.000014498 0.000131786 -0.000012253 7 7 -0.000141588 -0.000110089 0.000042159 8 6 0.000112257 0.000002506 -0.000071755 9 7 -0.000007852 0.000021132 -0.000015734 10 6 -0.000079714 -0.000061861 0.000074241 11 7 0.000017367 0.000021752 -0.000031802 12 6 0.000012561 -0.000016459 -0.000004691 13 7 -0.000033469 -0.000008091 0.000026191 14 1 0.000012953 0.000000273 0.000000890 15 1 0.000011297 0.000015989 -0.000006131 16 6 0.000024088 -0.000017542 0.000041190 17 7 0.000002491 0.000000461 -0.000063327 18 6 0.000032365 0.000082740 0.000034782 19 1 -0.000012854 -0.000014756 -0.000023334 20 1 0.000028293 0.000021006 -0.000024288 21 6 0.000014705 -0.000025258 -0.000018832 22 6 -0.000039971 -0.000012632 -0.000040926 23 8 -0.000000592 0.000026649 0.000012018 24 1 0.000004057 -0.000015022 0.000008273 25 1 0.000007528 -0.000000595 0.000007823 26 1 -0.000003831 0.000000239 0.000011542 27 1 0.000012043 0.000000489 0.000002931 28 1 0.000000683 0.000003425 -0.000000921 29 1 0.000001356 -0.000008183 0.000021663 30 1 0.000013234 0.000001753 0.000018507 31 1 0.000001159 0.000009666 0.000010360 32 8 0.000046122 0.000141313 -0.000008188 33 1 -0.000065695 -0.000012355 0.000045262 34 8 0.000029261 -0.000145394 -0.000116889 35 1 -0.000038280 0.000104733 0.000083689 36 8 0.000022721 0.000012514 0.000018261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182376 RMS 0.000053201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000130120 RMS 0.000029284 Search for a local minimum. Step number 21 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 DE= -1.11D-06 DEPred=-8.39D-07 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.50D-02 DXNew= 1.3130D+00 4.5071D-02 Trust test= 1.32D+00 RLast= 1.50D-02 DXMaxT set to 7.81D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 1 0 -1 1 -1 1 1 1 ITU= 0 Eigenvalues --- 0.00172 0.00341 0.00420 0.00542 0.00700 Eigenvalues --- 0.01290 0.01480 0.01561 0.01991 0.02056 Eigenvalues --- 0.02061 0.02166 0.02205 0.02268 0.02337 Eigenvalues --- 0.02436 0.02486 0.02746 0.03017 0.03215 Eigenvalues --- 0.03892 0.04163 0.04197 0.04848 0.04892 Eigenvalues --- 0.05420 0.05626 0.05945 0.05976 0.06433 Eigenvalues --- 0.06740 0.06903 0.07661 0.08443 0.08839 Eigenvalues --- 0.10511 0.11218 0.12250 0.13236 0.13498 Eigenvalues --- 0.14612 0.15330 0.15644 0.15861 0.15999 Eigenvalues --- 0.16001 0.16028 0.16063 0.16847 0.17583 Eigenvalues --- 0.19689 0.21037 0.21967 0.22496 0.22871 Eigenvalues --- 0.23217 0.24777 0.24954 0.24978 0.25060 Eigenvalues --- 0.25226 0.26063 0.27446 0.28124 0.28930 Eigenvalues --- 0.29926 0.34095 0.34168 0.34213 0.34244 Eigenvalues --- 0.34345 0.34363 0.34633 0.34928 0.35036 Eigenvalues --- 0.36403 0.37687 0.38352 0.39316 0.40022 Eigenvalues --- 0.42361 0.42930 0.45215 0.45903 0.45990 Eigenvalues --- 0.46470 0.47436 0.48450 0.49229 0.50563 Eigenvalues --- 0.52626 0.52845 0.53069 0.53110 0.53312 Eigenvalues --- 0.54440 0.56548 0.56711 0.57240 0.63352 Eigenvalues --- 0.85942 1.09944 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-2.93477773D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.39874 -0.70035 -0.80799 -0.02339 -0.02581 RFO-DIIS coefs: 0.24529 -0.17009 0.08361 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00199756 RMS(Int)= 0.00000830 Iteration 2 RMS(Cart)= 0.00000855 RMS(Int)= 0.00000254 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.06078 0.00013 0.00018 0.00007 0.00025 3.06103 R2 3.03244 -0.00012 -0.00014 -0.00007 -0.00021 3.03223 R3 3.05710 -0.00001 -0.00019 0.00004 -0.00015 3.05696 R4 2.78679 -0.00003 0.00002 0.00000 0.00002 2.78681 R5 2.71039 -0.00004 0.00031 -0.00015 0.00016 2.71055 R6 2.88899 -0.00001 0.00015 -0.00005 0.00010 2.88910 R7 2.06952 0.00000 -0.00008 0.00003 -0.00005 2.06947 R8 2.07252 0.00000 -0.00001 0.00000 -0.00001 2.07250 R9 2.73325 0.00002 0.00012 -0.00007 0.00005 2.73330 R10 2.90582 -0.00003 -0.00017 0.00005 -0.00012 2.90570 R11 2.06489 -0.00001 -0.00004 0.00001 -0.00002 2.06486 R12 2.67525 -0.00005 0.00038 -0.00023 0.00015 2.67540 R13 2.79545 0.00006 -0.00020 0.00015 -0.00005 2.79540 R14 2.92731 0.00000 -0.00016 0.00006 -0.00010 2.92721 R15 2.06625 -0.00000 -0.00005 0.00001 -0.00004 2.06621 R16 2.62059 0.00004 -0.00002 0.00005 0.00002 2.62062 R17 2.60089 -0.00000 0.00005 -0.00002 0.00002 2.60091 R18 2.53239 -0.00002 0.00005 -0.00002 0.00003 2.53242 R19 2.64283 -0.00003 0.00006 -0.00006 0.00000 2.64283 R20 2.52777 0.00000 -0.00003 0.00001 -0.00002 2.52775 R21 2.53516 0.00000 0.00000 -0.00001 -0.00000 2.53516 R22 2.05591 -0.00000 0.00000 -0.00000 0.00000 2.05591 R23 2.54205 -0.00001 -0.00004 0.00002 -0.00002 2.54203 R24 2.56165 -0.00002 -0.00019 -0.00003 -0.00022 2.56143 R25 2.66696 0.00000 0.00010 -0.00002 0.00008 2.66704 R26 1.90683 -0.00001 -0.00006 -0.00001 -0.00006 1.90677 R27 1.90801 -0.00001 -0.00008 0.00001 -0.00007 1.90794 R28 2.62060 0.00004 -0.00023 0.00010 -0.00013 2.62047 R29 2.48989 0.00005 0.00000 -0.00000 0.00000 2.48989 R30 2.03945 0.00000 0.00001 -0.00000 0.00001 2.03945 R31 2.92362 -0.00001 0.00018 0.00001 0.00018 2.92380 R32 2.06187 -0.00001 -0.00007 0.00000 -0.00007 2.06180 R33 2.06310 0.00001 0.00012 -0.00003 0.00010 2.06319 R34 2.68113 0.00002 0.00044 -0.00019 0.00025 2.68138 R35 2.06606 0.00000 -0.00004 0.00002 -0.00002 2.06604 R36 1.83645 0.00000 0.00001 -0.00000 0.00001 1.83647 R37 1.86372 0.00007 -0.00028 0.00016 -0.00012 1.86360 R38 1.83487 -0.00001 -0.00007 0.00001 -0.00006 1.83481 A1 1.84182 -0.00004 -0.00030 0.00011 -0.00018 1.84163 A2 1.80989 0.00007 0.00053 0.00023 0.00077 1.81066 A3 1.94658 -0.00005 -0.00017 -0.00018 -0.00035 1.94622 A4 1.74220 0.00000 -0.00007 -0.00039 -0.00046 1.74174 A5 2.06968 0.00005 0.00015 0.00025 0.00040 2.07008 A6 2.02373 -0.00002 -0.00009 -0.00002 -0.00011 2.02362 A7 2.12692 0.00003 -0.00010 0.00033 0.00023 2.12715 A8 1.89343 -0.00003 -0.00028 0.00014 -0.00014 1.89329 A9 1.91722 0.00004 0.00013 -0.00001 0.00012 1.91734 A10 1.91090 0.00001 -0.00004 -0.00004 -0.00008 1.91082 A11 1.95367 -0.00004 0.00016 -0.00003 0.00014 1.95381 A12 1.89925 0.00003 0.00009 -0.00012 -0.00003 1.89922 A13 1.88906 0.00000 -0.00006 0.00005 -0.00001 1.88904 A14 1.98720 -0.00007 0.00030 -0.00003 0.00027 1.98747 A15 1.97760 0.00003 -0.00064 0.00016 -0.00047 1.97713 A16 1.90766 0.00002 -0.00025 0.00008 -0.00017 1.90749 A17 1.78816 0.00002 0.00023 0.00005 0.00028 1.78844 A18 1.84570 0.00001 -0.00004 -0.00003 -0.00007 1.84563 A19 1.95169 -0.00002 0.00049 -0.00025 0.00023 1.95193 A20 1.90490 -0.00003 -0.00020 0.00002 -0.00017 1.90473 A21 1.89028 0.00004 0.00014 -0.00002 0.00012 1.89040 A22 1.86078 0.00003 -0.00015 0.00010 -0.00005 1.86073 A23 1.87277 -0.00003 0.00009 -0.00009 -0.00001 1.87277 A24 1.97479 -0.00009 0.00012 -0.00010 0.00001 1.97480 A25 1.88411 0.00003 -0.00013 0.00005 -0.00008 1.88403 A26 1.97675 0.00002 -0.00005 0.00006 0.00001 1.97676 A27 2.25062 -0.00006 -0.00011 0.00006 -0.00003 2.25059 A28 2.17970 0.00005 0.00011 -0.00004 0.00009 2.17979 A29 1.85219 0.00001 0.00004 -0.00004 0.00001 1.85219 A30 2.24239 -0.00002 0.00007 -0.00003 0.00005 2.24244 A31 1.83215 0.00001 -0.00004 0.00002 -0.00002 1.83213 A32 2.20864 0.00001 -0.00004 0.00000 -0.00003 2.20861 A33 1.94324 0.00000 0.00002 0.00001 0.00002 1.94326 A34 2.24922 -0.00001 0.00005 -0.00002 0.00002 2.24924 A35 2.02160 0.00000 -0.00002 0.00001 -0.00001 2.02159 A36 2.01236 0.00000 -0.00003 0.00001 -0.00001 2.01234 A37 2.06611 -0.00000 -0.00003 0.00001 -0.00002 2.06609 A38 2.07347 0.00000 0.00009 -0.00002 0.00007 2.07354 A39 2.07269 0.00000 0.00004 -0.00002 0.00002 2.07270 A40 2.13688 -0.00000 -0.00013 0.00005 -0.00009 2.13679 A41 2.08426 0.00001 0.00041 0.00012 0.00053 2.08479 A42 2.05511 -0.00000 0.00071 -0.00002 0.00069 2.05580 A43 2.07229 0.00000 0.00062 0.00003 0.00064 2.07293 A44 2.02644 -0.00000 -0.00003 0.00003 -0.00001 2.02643 A45 1.93913 -0.00000 -0.00000 0.00001 0.00001 1.93914 A46 2.31754 0.00001 0.00004 -0.00004 0.00000 2.31755 A47 1.81451 0.00000 0.00012 -0.00006 0.00007 1.81457 A48 1.98581 -0.00002 -0.00011 0.00005 -0.00006 1.98575 A49 2.10756 0.00004 0.00019 -0.00007 0.00012 2.10768 A50 2.18835 -0.00002 -0.00002 -0.00002 -0.00005 2.18831 A51 1.81049 -0.00001 0.00038 -0.00008 0.00029 1.81079 A52 1.94182 -0.00001 0.00058 -0.00014 0.00044 1.94226 A53 1.95482 0.00002 -0.00082 0.00023 -0.00059 1.95423 A54 1.95548 0.00000 0.00147 -0.00035 0.00111 1.95660 A55 1.92895 0.00000 -0.00146 0.00032 -0.00114 1.92780 A56 1.87364 -0.00001 -0.00014 0.00003 -0.00011 1.87354 A57 1.78255 -0.00000 0.00037 -0.00005 0.00032 1.78287 A58 1.94437 0.00000 0.00025 -0.00002 0.00023 1.94460 A59 1.97362 0.00001 -0.00019 0.00000 -0.00019 1.97343 A60 1.97203 0.00001 -0.00042 0.00011 -0.00031 1.97172 A61 1.95404 -0.00001 0.00023 -0.00012 0.00012 1.95415 A62 1.84137 -0.00000 -0.00023 0.00006 -0.00017 1.84120 A63 1.87443 -0.00001 -0.00023 0.00008 -0.00014 1.87429 A64 1.97936 -0.00008 0.00094 -0.00067 0.00027 1.97963 A65 1.90562 -0.00001 0.00049 -0.00046 0.00002 1.90564 D1 0.91359 0.00002 -0.00064 -0.00076 -0.00140 0.91220 D2 -0.90983 0.00001 -0.00065 -0.00045 -0.00110 -0.91093 D3 -3.09981 0.00001 -0.00079 -0.00047 -0.00127 -3.10108 D4 1.21996 -0.00005 0.00207 -0.00128 0.00079 1.22075 D5 3.09289 0.00001 0.00253 -0.00113 0.00140 3.09429 D6 -0.97591 0.00002 0.00245 -0.00132 0.00113 -0.97478 D7 -2.23180 0.00008 0.00922 0.00223 0.01145 -2.22035 D8 2.15291 0.00011 0.00941 0.00217 0.01158 2.16449 D9 -0.09207 0.00005 0.00934 0.00216 0.01150 -0.08057 D10 -2.99695 0.00008 -0.00030 0.00055 0.00026 -2.99669 D11 -0.85634 0.00003 -0.00020 0.00061 0.00041 -0.85593 D12 1.21582 0.00006 -0.00022 0.00064 0.00042 1.21624 D13 0.97718 -0.00000 0.00080 -0.00015 0.00066 0.97783 D14 3.01172 0.00000 0.00086 0.00001 0.00087 3.01260 D15 -1.08221 0.00001 0.00084 -0.00014 0.00070 -1.08151 D16 -1.14117 -0.00000 0.00073 -0.00022 0.00052 -1.14065 D17 0.89338 0.00000 0.00079 -0.00006 0.00073 0.89411 D18 3.08263 0.00001 0.00077 -0.00021 0.00056 3.08319 D19 3.05494 0.00000 0.00065 -0.00019 0.00046 3.05541 D20 -1.19370 0.00001 0.00071 -0.00003 0.00068 -1.19302 D21 0.99555 0.00002 0.00069 -0.00018 0.00050 0.99606 D22 1.46877 0.00003 -0.00084 0.00035 -0.00049 1.46827 D23 -0.67336 0.00001 -0.00038 0.00014 -0.00025 -0.67360 D24 -2.71973 0.00002 -0.00101 0.00041 -0.00060 -2.72033 D25 -1.48065 0.00004 -0.00161 -0.00007 -0.00168 -1.48233 D26 2.69267 0.00004 -0.00144 -0.00017 -0.00161 2.69106 D27 0.62225 0.00003 -0.00119 -0.00024 -0.00143 0.62082 D28 0.66794 -0.00001 -0.00144 0.00001 -0.00143 0.66652 D29 -1.44192 -0.00001 -0.00128 -0.00009 -0.00136 -1.44328 D30 2.77085 -0.00002 -0.00103 -0.00015 -0.00118 2.76967 D31 2.63709 0.00001 -0.00117 -0.00010 -0.00127 2.63583 D32 0.52723 0.00000 -0.00101 -0.00019 -0.00120 0.52603 D33 -1.54319 -0.00000 -0.00075 -0.00026 -0.00102 -1.54420 D34 -1.74226 0.00006 0.00190 -0.00016 0.00174 -1.74052 D35 0.38808 -0.00001 0.00203 -0.00023 0.00179 0.38988 D36 2.51110 0.00002 0.00193 -0.00015 0.00178 2.51288 D37 2.79789 -0.00001 0.00041 -0.00016 0.00025 2.79814 D38 -0.29849 0.00003 -0.00282 0.00071 -0.00211 -0.30060 D39 0.73897 -0.00002 0.00043 -0.00020 0.00023 0.73920 D40 -2.35741 0.00003 -0.00280 0.00066 -0.00214 -2.35955 D41 -1.46283 -0.00000 0.00052 -0.00025 0.00026 -1.46256 D42 1.72398 0.00004 -0.00271 0.00061 -0.00210 1.72188 D43 0.05690 -0.00001 -0.00287 0.00023 -0.00264 0.05426 D44 -2.04861 -0.00001 -0.00514 0.00077 -0.00437 -2.05298 D45 2.13745 -0.00001 -0.00481 0.00068 -0.00413 2.13332 D46 2.13294 -0.00000 -0.00273 0.00021 -0.00252 2.13042 D47 0.02743 0.00000 -0.00500 0.00075 -0.00425 0.02318 D48 -2.06969 0.00001 -0.00467 0.00066 -0.00401 -2.07370 D49 -1.99875 -0.00001 -0.00285 0.00024 -0.00261 -2.00136 D50 2.17892 -0.00000 -0.00512 0.00079 -0.00434 2.17459 D51 0.08180 -0.00000 -0.00479 0.00069 -0.00410 0.07771 D52 0.06947 0.00004 -0.00342 0.00101 -0.00241 0.06706 D53 -3.07056 0.00002 -0.00291 0.00086 -0.00204 -3.07260 D54 -3.11073 0.00000 -0.00066 0.00027 -0.00039 -3.11111 D55 0.03243 -0.00001 -0.00015 0.00013 -0.00002 0.03241 D56 3.05995 -0.00003 0.00306 -0.00102 0.00204 3.06199 D57 -0.02642 -0.00002 0.00190 -0.00024 0.00167 -0.02474 D58 -0.04504 0.00001 0.00045 -0.00033 0.00012 -0.04492 D59 -3.13141 0.00001 -0.00070 0.00046 -0.00024 -3.13165 D60 3.14144 -0.00003 0.00077 -0.00031 0.00046 -3.14129 D61 -0.00204 -0.00001 0.00015 -0.00013 0.00002 -0.00202 D62 3.14014 0.00001 -0.00063 0.00019 -0.00045 3.13969 D63 -0.01237 0.00002 -0.00018 0.00010 -0.00008 -0.01245 D64 0.00007 -0.00001 -0.00013 0.00004 -0.00009 -0.00002 D65 3.13074 0.00000 0.00033 -0.00005 0.00028 3.13102 D66 -0.00221 0.00003 -0.00015 0.00020 0.00006 -0.00215 D67 -3.13725 -0.00004 0.00062 -0.00039 0.00023 -3.13702 D68 0.00829 -0.00003 0.00013 -0.00018 -0.00005 0.00823 D69 -3.13983 0.00004 -0.00064 0.00041 -0.00023 -3.14005 D70 3.11343 0.00001 0.00013 0.00016 0.00028 3.11371 D71 -0.00967 0.00001 -0.00009 0.00006 -0.00003 -0.00969 D72 2.92845 0.00001 0.00301 -0.00009 0.00292 2.93137 D73 0.18881 -0.00001 -0.00180 -0.00046 -0.00226 0.18655 D74 -0.23236 0.00000 0.00324 0.00001 0.00324 -0.22912 D75 -2.97200 -0.00002 -0.00157 -0.00036 -0.00194 -2.97393 D76 0.00598 0.00000 0.00009 -0.00000 0.00009 0.00607 D77 -3.12173 -0.00001 -0.00049 0.00011 -0.00038 -3.12211 D78 -3.11640 0.00000 -0.00014 -0.00010 -0.00024 -3.11664 D79 0.03907 -0.00001 -0.00072 0.00002 -0.00070 0.03837 D80 -0.01369 -0.00001 0.00043 -0.00028 0.00015 -0.01354 D81 3.11455 -0.00000 0.00099 -0.00039 0.00060 3.11514 D82 0.03622 0.00000 -0.00054 0.00038 -0.00016 0.03606 D83 3.11960 -0.00000 0.00068 -0.00046 0.00022 3.11983 D84 -0.43959 0.00001 0.00255 -0.00012 0.00242 -0.43717 D85 1.65098 0.00002 0.00286 -0.00011 0.00275 1.65372 D86 -2.55608 0.00001 0.00243 -0.00004 0.00239 -2.55368 D87 1.65666 0.00000 0.00423 -0.00052 0.00371 1.66037 D88 -2.53595 0.00000 0.00454 -0.00051 0.00403 -2.53192 D89 -0.45982 -0.00000 0.00411 -0.00044 0.00368 -0.45615 D90 -2.53779 -0.00000 0.00403 -0.00050 0.00353 -2.53426 D91 -0.44722 0.00000 0.00434 -0.00049 0.00385 -0.44337 D92 1.62891 -0.00000 0.00392 -0.00042 0.00350 1.63241 D93 0.86110 0.00001 0.00118 -0.00005 0.00113 0.86224 D94 -1.13381 0.00001 0.00082 -0.00005 0.00077 -1.13304 D95 3.00910 0.00002 0.00094 -0.00001 0.00093 3.01002 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.012241 0.001800 NO RMS Displacement 0.001997 0.001200 NO Predicted change in Energy=-1.413095D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.307584 -0.975365 0.114546 2 8 0 0.241215 -0.433930 1.639764 3 6 0 1.399535 -0.407761 2.485342 4 6 0 0.956671 -0.043858 3.902667 5 8 0 -0.056480 -0.923227 4.443321 6 6 0 0.568952 -2.065112 4.999481 7 7 0 0.470258 -3.171326 4.022360 8 6 0 1.223247 -4.333068 3.941761 9 7 0 2.179134 -4.766741 4.774875 10 6 0 2.684365 -5.936915 4.369064 11 7 0 2.355098 -6.668640 3.293932 12 6 0 1.396570 -6.203166 2.472911 13 7 0 1.079974 -6.919277 1.366477 14 1 0 0.249119 -6.684288 0.844384 15 1 0 1.456674 -7.852551 1.286085 16 6 0 0.773322 -4.975698 2.783976 17 7 0 -0.236812 -4.250157 2.170680 18 6 0 -0.398857 -3.204399 2.955653 19 1 0 -1.096072 -2.398157 2.786511 20 1 0 3.465714 -6.359265 4.997340 21 6 0 2.030363 -1.660004 5.315095 22 6 0 2.085184 -0.159799 4.940607 23 8 0 1.859332 0.696341 6.049371 24 1 0 0.946996 0.548215 6.349581 25 1 0 3.062858 0.127302 4.544332 26 1 0 2.739672 -2.253773 4.736545 27 1 0 2.273949 -1.799016 6.370254 28 1 0 -0.002063 -2.348345 5.887863 29 1 0 0.510920 0.953747 3.896634 30 1 0 1.906803 -1.377713 2.451418 31 1 0 2.097877 0.357495 2.125480 32 8 0 0.990126 -2.424858 0.202882 33 1 0 0.413740 -3.104516 0.625239 34 8 0 1.526873 -0.136383 -0.538375 35 1 0 1.219966 0.289010 -1.355428 36 8 0 -0.997084 -0.849259 -0.561270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.619830 0.000000 3 C 2.671181 1.434362 0.000000 4 C 3.954602 2.405153 1.528844 0.000000 5 O 4.344370 2.861462 2.493865 1.446399 0.000000 6 C 5.011831 3.749115 3.123711 2.332122 1.415762 7 N 4.485501 3.636284 3.295947 3.167330 2.347043 8 C 5.173025 4.633234 4.190497 4.297664 3.676450 9 N 6.292527 5.688383 4.985021 4.955883 4.458755 10 C 6.954638 6.610666 5.980864 6.158780 5.714439 11 N 6.834778 6.787959 6.384788 6.798080 6.336133 12 C 5.837609 5.942480 5.795419 6.338358 5.819934 13 N 6.123235 6.545069 6.614667 7.329314 6.834553 14 H 5.755683 6.300767 6.588701 7.345000 6.799674 15 H 7.070262 7.525847 7.540980 8.250587 7.763589 16 C 4.831712 4.713812 4.620322 5.060448 4.456963 17 N 3.904910 3.882522 4.188156 4.702886 4.033099 18 C 3.679611 3.133170 3.358063 3.566975 2.744836 19 H 3.336763 2.638476 3.206312 3.316969 2.449732 20 H 7.924761 7.535271 6.782302 6.883165 6.501023 21 C 5.521088 4.267595 3.158094 2.399936 2.378602 22 C 5.207290 3.790901 2.561234 1.537629 2.327411 23 O 6.358040 4.831195 3.759355 2.443569 2.978714 24 H 6.450256 4.862624 4.006373 2.517545 2.608818 25 H 5.332018 4.088174 2.700440 2.208405 3.293036 26 H 5.377012 4.375405 3.204940 2.959421 3.110435 27 H 6.608999 5.326631 4.218142 3.302239 3.148170 28 H 5.942403 4.665889 4.160227 3.189174 2.029933 29 H 4.250530 2.663052 2.152925 1.092679 2.035642 30 H 2.860133 2.079349 1.095115 2.188159 2.833499 31 H 3.004251 2.075926 1.096722 2.149844 3.413779 32 O 1.604586 2.566962 3.073422 4.399851 4.618615 33 H 2.192114 2.862002 3.421149 4.517071 4.422316 34 O 1.617672 2.546712 3.038540 4.478453 5.286154 35 H 2.142873 3.232920 3.907589 5.275195 6.060059 36 O 1.474716 2.559381 3.901352 4.938882 5.092753 6 7 8 9 10 6 C 0.000000 7 N 1.479261 0.000000 8 C 2.586600 1.386771 0.000000 9 N 3.153083 2.455990 1.340101 0.000000 10 C 4.456821 3.559629 2.211284 1.337628 0.000000 11 N 5.224145 4.039114 2.675008 2.416895 1.341547 12 C 4.918536 3.528584 2.384288 2.823962 2.307531 13 N 6.084635 4.633855 3.652546 4.178366 3.543252 14 H 6.221247 4.742292 4.008853 4.780241 4.348834 15 H 6.933384 5.511270 4.415186 4.713368 3.831664 16 C 3.663570 2.209345 1.398525 2.446150 2.662428 17 N 3.664123 2.256667 2.296819 3.589636 4.026329 18 C 2.532165 1.376343 2.208512 3.520869 4.355529 19 H 2.789347 2.139743 3.233840 4.504526 5.414701 20 H 5.179864 4.481774 3.201309 2.059348 1.087941 21 C 1.549015 2.527684 3.111713 3.156863 4.428845 22 C 2.435701 3.538425 4.376848 4.610879 5.836158 23 O 3.223813 4.582264 5.490135 5.618886 6.892329 24 H 2.965664 4.413413 5.449847 5.678610 6.999843 25 H 3.351627 4.227880 4.862320 4.978531 6.078544 26 H 2.194711 2.549942 2.693454 2.575010 3.701842 27 H 2.203824 3.263301 3.663737 3.370699 4.614695 28 H 1.093391 2.092961 3.037733 3.441656 4.733020 29 H 3.214521 4.127189 5.334779 6.023141 7.240737 30 H 2.958882 2.783625 3.379719 4.118025 5.006825 31 H 4.057895 4.324335 5.105413 5.769202 6.707998 32 O 4.828475 3.926308 4.204145 5.272692 5.706318 33 H 4.498716 3.398248 3.628217 4.806151 5.214829 34 O 5.941839 5.579213 6.146216 7.077873 7.685630 35 H 6.808125 6.438679 7.030208 8.003826 8.583496 36 O 5.903618 5.343665 6.110981 7.342307 7.984078 11 12 13 14 15 11 N 0.000000 12 C 1.345182 0.000000 13 N 2.324617 1.355450 0.000000 14 H 3.230430 2.049445 1.009020 0.000000 15 H 2.498051 2.032890 1.009637 1.737277 0.000000 16 C 2.372366 1.411339 2.425044 2.637439 3.314654 17 N 3.718703 2.563889 3.082997 2.814282 4.077701 18 C 4.438431 3.528343 4.302643 4.121523 5.275962 19 H 5.514080 4.559573 5.214614 4.894110 6.206304 20 H 2.056886 3.267792 4.380472 5.263000 4.476557 21 C 5.410822 5.396298 6.644907 6.957264 7.410107 22 C 6.719331 6.563992 7.712029 7.919541 8.539847 23 O 7.879161 7.785140 8.974104 9.173786 9.794620 24 H 7.962584 7.798194 8.978443 9.116102 9.821997 25 H 6.946168 6.866012 7.980280 8.246484 8.767785 26 H 4.660481 4.746121 5.989898 6.401659 6.700603 27 H 5.760519 5.946058 7.258128 7.648598 7.947452 28 H 5.563240 5.336452 6.519752 6.655838 7.321241 29 H 7.865433 7.350698 8.289151 8.229480 9.233651 30 H 5.376311 4.852402 5.706985 5.787073 6.594252 31 H 7.127273 6.607179 7.386720 7.392281 8.277716 32 O 5.424705 4.426493 4.643472 4.370739 5.554354 33 H 4.857342 3.739182 3.942804 3.590249 4.905942 34 O 7.618590 6.774266 7.059450 6.813203 7.929239 35 H 8.444760 7.538947 7.706346 7.376218 8.562630 36 O 7.743701 6.603042 6.698918 6.129963 7.647206 16 17 18 19 20 16 C 0.000000 17 N 1.386692 0.000000 18 C 2.130957 1.317593 0.000000 19 H 3.184079 2.132482 1.079233 0.000000 20 H 3.749961 5.113418 5.390415 6.433353 0.000000 21 C 4.356667 4.662224 3.721993 4.088179 4.923846 22 C 5.437363 5.458497 4.402282 4.446433 6.351571 23 O 6.634324 6.626154 5.466835 5.381132 7.312237 24 H 6.577029 6.472170 5.235664 5.054770 7.475678 25 H 5.863569 5.973625 5.060395 5.173449 6.514833 26 H 3.884319 4.407797 3.731706 4.305393 4.177345 27 H 5.020416 5.472516 4.558343 4.955726 4.909283 28 H 4.139846 4.182039 3.080281 3.289031 5.376429 29 H 6.038641 5.533411 4.359279 3.879440 7.963825 30 H 3.786935 3.595114 2.984477 3.189178 5.807562 31 H 5.534529 5.165586 4.428313 4.269882 7.431918 32 O 3.635360 2.951156 3.180362 3.320855 6.677943 33 H 2.879369 2.030787 2.470044 2.729390 6.246855 34 O 5.918178 5.231893 5.032831 4.801076 8.551461 35 H 6.712027 5.929559 5.780130 5.453490 9.465759 36 O 5.599332 4.428055 4.274729 3.690057 9.009710 21 22 23 24 25 21 C 0.000000 22 C 1.547211 0.000000 23 O 2.474019 1.418923 0.000000 24 H 2.668346 1.944727 0.971815 0.000000 25 H 2.203311 1.093301 2.009333 2.812999 0.000000 26 H 1.091056 2.203344 3.346892 3.696851 2.410583 27 H 1.091795 2.183244 2.549839 2.696428 2.768947 28 H 2.220953 3.169168 3.572252 3.082848 4.162648 29 H 3.339526 2.192755 2.553185 2.524197 2.759514 30 H 2.880209 2.776903 4.153217 4.452651 2.825211 31 H 3.774719 2.862287 3.945711 4.382229 2.614387 32 O 5.272744 5.364297 6.684223 6.828099 5.445910 33 H 5.166705 5.485206 6.779193 6.811380 5.729028 34 O 6.069435 5.507404 6.648485 6.946141 5.316267 35 H 6.996519 6.371034 7.443503 7.714198 6.183006 36 O 6.659911 6.344003 7.365362 7.313839 6.595754 26 27 28 29 30 26 H 0.000000 27 H 1.758609 0.000000 28 H 2.975162 2.390542 0.000000 29 H 3.995119 4.099362 3.889982 0.000000 30 H 2.585142 3.958480 4.049080 3.077798 0.000000 31 H 3.748104 4.764414 5.087911 2.451721 1.775863 32 O 4.862539 6.330589 5.771422 5.028759 2.644377 33 H 4.799642 6.178179 5.332907 5.213537 2.923358 34 O 5.811971 7.145041 6.966129 4.678659 3.259464 35 H 6.774023 8.071981 7.804759 5.341233 4.212100 36 O 6.633464 7.723193 6.695420 5.039624 4.217596 31 32 33 34 35 31 H 0.000000 32 O 3.558791 0.000000 33 H 4.131896 0.986175 0.000000 34 O 2.768770 2.464686 3.376815 0.000000 35 H 3.590562 3.137871 4.011117 0.970941 0.000000 36 O 4.272431 2.648668 2.912802 2.622799 2.615656 36 36 O 0.000000 Stoichiometry C10H14N5O6P Framework group C1[X(C10H14N5O6P)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.201211 -2.237988 0.130324 2 8 0 2.377288 -0.675034 -0.256998 3 6 0 2.034227 0.375305 0.657601 4 6 0 2.120556 1.710035 -0.082943 5 8 0 1.299964 1.773728 -1.272331 6 6 0 -0.019652 2.133549 -0.906921 7 7 0 -0.841450 0.904329 -0.863545 8 6 0 -2.051186 0.686659 -0.221446 9 7 0 -2.803357 1.562271 0.459299 10 6 0 -3.908915 0.983286 0.940722 11 7 0 -4.313758 -0.289921 0.819095 12 6 0 -3.533434 -1.146427 0.135716 13 7 0 -3.917877 -2.442336 0.035365 14 1 0 -3.447478 -3.050144 -0.618406 15 1 0 -4.852221 -2.680659 0.334647 16 6 0 -2.333289 -0.666933 -0.431396 17 7 0 -1.343558 -1.271137 -1.191845 18 6 0 -0.496569 -0.294262 -1.445572 19 1 0 0.421162 -0.392421 -2.004927 20 1 0 -4.576736 1.631705 1.503914 21 6 0 0.079678 2.848301 0.463740 22 6 0 1.600633 2.898121 0.743154 23 8 0 2.199610 4.116859 0.331760 24 1 0 2.122833 4.166133 -0.635764 25 1 0 1.823622 2.808543 1.809718 26 1 0 -0.461950 2.300370 1.236277 27 1 0 -0.335150 3.857624 0.429067 28 1 0 -0.413542 2.774330 -1.700491 29 1 0 3.147055 1.868993 -0.422027 30 1 0 1.034465 0.199063 1.068323 31 1 0 2.749836 0.384898 1.488632 32 8 0 0.686081 -2.386581 0.637273 33 1 0 0.020150 -2.288993 -0.083528 34 8 0 2.978476 -2.373889 1.542504 35 1 0 3.622687 -3.097952 1.483755 36 8 0 2.672932 -3.120074 -0.953278 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3143558 0.2373284 0.1528178 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 696 primitive gaussians, 362 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2163.6504847385 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 7.53D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-13362/484768/Gau-2426.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000007 0.000013 -0.000054 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1456.02988941 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000004358 -0.000190507 -0.000072450 2 8 -0.000001766 0.000082417 0.000139611 3 6 -0.000174425 -0.000022251 -0.000092436 4 6 0.000085146 0.000006655 -0.000021625 5 8 0.000024371 -0.000126843 0.000009020 6 6 0.000006521 0.000212035 -0.000057819 7 7 -0.000156987 -0.000131006 0.000054987 8 6 0.000121025 0.000006923 -0.000103132 9 7 -0.000016136 0.000010972 -0.000007617 10 6 -0.000096023 -0.000081226 0.000083509 11 7 0.000028523 0.000017186 -0.000022393 12 6 -0.000017891 -0.000007485 -0.000008062 13 7 -0.000019746 0.000009628 0.000007558 14 1 0.000004086 -0.000009605 0.000006516 15 1 0.000012099 0.000009758 0.000000111 16 6 0.000065620 -0.000021362 0.000065768 17 7 -0.000002106 0.000035716 -0.000119707 18 6 0.000008806 0.000046983 0.000066176 19 1 -0.000006990 -0.000005681 -0.000015711 20 1 0.000037291 0.000027077 -0.000030887 21 6 0.000010184 0.000005985 0.000085306 22 6 -0.000032727 0.000008489 0.000020759 23 8 -0.000013719 -0.000002537 -0.000048248 24 1 0.000006507 -0.000007015 0.000011439 25 1 0.000013479 -0.000006349 0.000009875 26 1 -0.000005023 0.000031988 -0.000022677 27 1 0.000030593 -0.000034734 -0.000020411 28 1 -0.000013508 0.000016482 0.000003834 29 1 0.000011306 0.000002218 0.000035741 30 1 0.000014440 -0.000009397 0.000022148 31 1 0.000007022 0.000016321 0.000014691 32 8 0.000101525 0.000127923 -0.000064523 33 1 -0.000087162 -0.000004332 0.000076472 34 8 0.000095260 -0.000133948 -0.000089563 35 1 -0.000059369 0.000092243 0.000058217 36 8 0.000024131 0.000027280 0.000025524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212035 RMS 0.000062911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000129807 RMS 0.000035651 Search for a local minimum. Step number 22 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 DE= -2.03D-06 DEPred=-1.41D-06 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 2.71D-02 DXNew= 1.3130D+00 8.1362D-02 Trust test= 1.44D+00 RLast= 2.71D-02 DXMaxT set to 7.81D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 -1 1 -1 1 1 ITU= 1 0 Eigenvalues --- 0.00135 0.00334 0.00417 0.00522 0.00668 Eigenvalues --- 0.01081 0.01430 0.01561 0.01982 0.02023 Eigenvalues --- 0.02060 0.02159 0.02200 0.02260 0.02319 Eigenvalues --- 0.02443 0.02486 0.02745 0.03084 0.03209 Eigenvalues --- 0.03854 0.04140 0.04212 0.04848 0.04895 Eigenvalues --- 0.05426 0.05742 0.05941 0.05972 0.06467 Eigenvalues --- 0.06734 0.06909 0.07654 0.08488 0.08845 Eigenvalues --- 0.10506 0.11208 0.12248 0.13219 0.13483 Eigenvalues --- 0.14634 0.15436 0.15698 0.15890 0.15999 Eigenvalues --- 0.16002 0.16026 0.16069 0.16861 0.17982 Eigenvalues --- 0.19552 0.21298 0.21972 0.22655 0.23176 Eigenvalues --- 0.24138 0.24653 0.24959 0.25001 0.25036 Eigenvalues --- 0.25425 0.26004 0.27475 0.28140 0.28972 Eigenvalues --- 0.29884 0.34071 0.34164 0.34230 0.34247 Eigenvalues --- 0.34337 0.34361 0.34643 0.34888 0.35035 Eigenvalues --- 0.36380 0.37641 0.38093 0.39243 0.39966 Eigenvalues --- 0.42562 0.42980 0.45233 0.45905 0.45999 Eigenvalues --- 0.46210 0.47525 0.47989 0.49384 0.50193 Eigenvalues --- 0.52777 0.53025 0.53097 0.53234 0.53431 Eigenvalues --- 0.54464 0.56618 0.57205 0.58827 0.64018 Eigenvalues --- 0.85932 1.14336 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-3.43782204D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.09224 -1.46901 0.97075 -0.69192 0.09794 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00235512 RMS(Int)= 0.00001472 Iteration 2 RMS(Cart)= 0.00001518 RMS(Int)= 0.00000170 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.06103 0.00009 0.00016 0.00040 0.00056 3.06159 R2 3.03223 -0.00010 -0.00013 -0.00032 -0.00045 3.03178 R3 3.05696 0.00002 -0.00010 -0.00003 -0.00012 3.05684 R4 2.78681 -0.00003 0.00001 -0.00001 -0.00000 2.78681 R5 2.71055 -0.00010 0.00025 -0.00016 0.00008 2.71064 R6 2.88910 -0.00004 0.00012 0.00003 0.00014 2.88924 R7 2.06947 0.00001 -0.00004 0.00001 -0.00003 2.06944 R8 2.07250 0.00001 -0.00003 0.00004 0.00001 2.07251 R9 2.73330 -0.00002 0.00002 0.00013 0.00016 2.73346 R10 2.90570 -0.00001 -0.00012 -0.00003 -0.00016 2.90554 R11 2.06486 -0.00000 -0.00003 -0.00001 -0.00004 2.06482 R12 2.67540 -0.00013 0.00025 -0.00015 0.00010 2.67551 R13 2.79540 0.00009 -0.00018 0.00020 0.00002 2.79542 R14 2.92721 0.00003 -0.00015 0.00004 -0.00011 2.92711 R15 2.06621 0.00001 -0.00003 -0.00001 -0.00004 2.06617 R16 2.62062 0.00005 0.00002 0.00004 0.00006 2.62068 R17 2.60091 -0.00001 0.00007 -0.00012 -0.00006 2.60085 R18 2.53242 -0.00001 0.00005 -0.00003 0.00002 2.53244 R19 2.64283 -0.00003 0.00001 -0.00003 -0.00003 2.64280 R20 2.52775 0.00001 -0.00002 -0.00000 -0.00002 2.52773 R21 2.53516 -0.00000 -0.00000 0.00000 -0.00000 2.53516 R22 2.05591 -0.00000 0.00000 -0.00001 -0.00000 2.05591 R23 2.54203 0.00000 -0.00002 -0.00001 -0.00002 2.54200 R24 2.56143 -0.00002 -0.00024 -0.00003 -0.00027 2.56116 R25 2.66704 -0.00001 0.00009 0.00000 0.00009 2.66714 R26 1.90677 -0.00001 -0.00007 -0.00001 -0.00008 1.90669 R27 1.90794 -0.00000 -0.00008 -0.00001 -0.00009 1.90785 R28 2.62047 0.00007 -0.00017 0.00008 -0.00009 2.62038 R29 2.48989 0.00005 -0.00005 0.00010 0.00005 2.48994 R30 2.03945 0.00000 0.00001 0.00000 0.00001 2.03946 R31 2.92380 -0.00001 0.00019 -0.00002 0.00017 2.92397 R32 2.06180 -0.00001 -0.00008 -0.00001 -0.00008 2.06172 R33 2.06319 -0.00001 0.00010 0.00001 0.00011 2.06330 R34 2.68138 -0.00003 0.00033 -0.00002 0.00031 2.68168 R35 2.06604 0.00001 -0.00002 0.00000 -0.00002 2.06602 R36 1.83647 -0.00000 0.00001 -0.00000 0.00001 1.83647 R37 1.86360 0.00009 -0.00027 0.00026 -0.00001 1.86359 R38 1.83481 0.00001 -0.00006 0.00000 -0.00006 1.83476 A1 1.84163 -0.00003 -0.00044 0.00026 -0.00017 1.84146 A2 1.81066 0.00008 0.00088 0.00014 0.00101 1.81167 A3 1.94622 -0.00007 -0.00027 -0.00043 -0.00070 1.94552 A4 1.74174 -0.00003 -0.00032 -0.00031 -0.00063 1.74111 A5 2.07008 0.00006 0.00034 0.00044 0.00078 2.07086 A6 2.02362 -0.00001 -0.00013 -0.00008 -0.00020 2.02341 A7 2.12715 -0.00002 -0.00012 -0.00008 -0.00020 2.12695 A8 1.89329 -0.00000 -0.00015 0.00013 -0.00002 1.89327 A9 1.91734 0.00002 0.00008 0.00014 0.00022 1.91755 A10 1.91082 0.00001 -0.00016 0.00015 -0.00001 1.91080 A11 1.95381 -0.00006 0.00014 -0.00015 -0.00001 1.95380 A12 1.89922 0.00003 0.00006 -0.00013 -0.00007 1.89916 A13 1.88904 0.00001 0.00003 -0.00014 -0.00010 1.88894 A14 1.98747 -0.00011 0.00024 0.00002 0.00027 1.98774 A15 1.97713 0.00007 -0.00056 0.00002 -0.00054 1.97658 A16 1.90749 0.00003 -0.00016 0.00008 -0.00008 1.90741 A17 1.78844 0.00003 0.00028 -0.00002 0.00027 1.78871 A18 1.84563 0.00002 0.00002 -0.00014 -0.00011 1.84551 A19 1.95193 -0.00005 0.00025 0.00001 0.00026 1.95219 A20 1.90473 -0.00002 -0.00016 0.00003 -0.00014 1.90459 A21 1.89040 -0.00002 0.00014 0.00002 0.00016 1.89056 A22 1.86073 0.00004 -0.00010 0.00009 -0.00001 1.86072 A23 1.87277 -0.00002 -0.00000 0.00008 0.00008 1.87284 A24 1.97480 -0.00005 0.00005 -0.00011 -0.00006 1.97474 A25 1.88403 0.00004 -0.00008 -0.00004 -0.00012 1.88391 A26 1.97676 0.00001 0.00000 -0.00002 -0.00002 1.97674 A27 2.25059 0.00001 0.00000 -0.00012 -0.00012 2.25047 A28 2.17979 -0.00002 0.00011 -0.00003 0.00007 2.17987 A29 1.85219 0.00001 0.00001 0.00005 0.00005 1.85225 A30 2.24244 -0.00001 0.00010 -0.00009 0.00000 2.24244 A31 1.83213 0.00000 -0.00002 0.00001 -0.00001 1.83212 A32 2.20861 0.00000 -0.00007 0.00008 0.00001 2.20862 A33 1.94326 0.00000 0.00004 -0.00004 0.00000 1.94326 A34 2.24924 -0.00001 0.00004 -0.00002 0.00002 2.24926 A35 2.02159 0.00000 -0.00001 0.00001 -0.00001 2.02158 A36 2.01234 0.00000 -0.00002 0.00001 -0.00001 2.01233 A37 2.06609 -0.00000 -0.00005 0.00003 -0.00001 2.06607 A38 2.07354 -0.00001 0.00008 -0.00000 0.00007 2.07362 A39 2.07270 0.00000 0.00003 -0.00002 0.00001 2.07271 A40 2.13679 0.00001 -0.00010 0.00002 -0.00008 2.13671 A41 2.08479 0.00001 0.00062 0.00007 0.00067 2.08546 A42 2.05580 -0.00001 0.00084 -0.00003 0.00080 2.05660 A43 2.07293 0.00000 0.00078 0.00001 0.00077 2.07371 A44 2.02643 0.00000 0.00001 -0.00004 -0.00003 2.02641 A45 1.93914 0.00001 0.00000 -0.00002 -0.00002 1.93912 A46 2.31755 -0.00001 -0.00000 0.00006 0.00005 2.31760 A47 1.81457 -0.00002 0.00010 -0.00001 0.00010 1.81467 A48 1.98575 -0.00000 -0.00008 -0.00001 -0.00009 1.98566 A49 2.10768 0.00002 0.00007 0.00018 0.00026 2.10794 A50 2.18831 -0.00002 0.00004 -0.00017 -0.00013 2.18817 A51 1.81079 -0.00003 0.00034 -0.00008 0.00026 1.81105 A52 1.94226 0.00000 0.00047 0.00001 0.00048 1.94273 A53 1.95423 0.00002 -0.00067 0.00009 -0.00059 1.95364 A54 1.95660 -0.00003 0.00127 -0.00012 0.00115 1.95775 A55 1.92780 0.00004 -0.00129 0.00013 -0.00116 1.92664 A56 1.87354 -0.00001 -0.00013 -0.00002 -0.00015 1.87339 A57 1.78287 -0.00002 0.00033 0.00003 0.00035 1.78323 A58 1.94460 -0.00001 0.00027 -0.00001 0.00026 1.94486 A59 1.97343 0.00002 -0.00024 0.00006 -0.00018 1.97325 A60 1.97172 0.00004 -0.00029 -0.00003 -0.00033 1.97139 A61 1.95415 -0.00002 0.00011 0.00001 0.00012 1.95428 A62 1.84120 -0.00000 -0.00018 -0.00004 -0.00023 1.84097 A63 1.87429 0.00001 -0.00013 -0.00003 -0.00016 1.87413 A64 1.97963 -0.00013 0.00054 0.00009 0.00063 1.98025 A65 1.90564 -0.00005 0.00008 -0.00009 -0.00002 1.90563 D1 0.91220 0.00001 0.00029 0.00009 0.00038 0.91258 D2 -0.91093 0.00003 0.00047 0.00030 0.00077 -0.91016 D3 -3.10108 0.00003 0.00021 0.00055 0.00076 -3.10032 D4 1.22075 -0.00006 0.00208 -0.00302 -0.00094 1.21981 D5 3.09429 0.00000 0.00279 -0.00291 -0.00012 3.09417 D6 -0.97478 0.00000 0.00258 -0.00299 -0.00041 -0.97519 D7 -2.22035 0.00008 0.01277 0.00260 0.01537 -2.20498 D8 2.16449 0.00009 0.01311 0.00238 0.01549 2.17998 D9 -0.08057 0.00004 0.01300 0.00211 0.01510 -0.06547 D10 -2.99669 0.00010 -0.00028 -0.00065 -0.00093 -2.99763 D11 -0.85593 0.00004 -0.00016 -0.00067 -0.00083 -0.85676 D12 1.21624 0.00006 -0.00017 -0.00066 -0.00083 1.21540 D13 0.97783 -0.00003 0.00091 -0.00057 0.00033 0.97817 D14 3.01260 -0.00002 0.00105 -0.00056 0.00048 3.01308 D15 -1.08151 -0.00001 0.00083 -0.00047 0.00036 -1.08115 D16 -1.14065 -0.00001 0.00083 -0.00074 0.00009 -1.14056 D17 0.89411 -0.00000 0.00097 -0.00073 0.00024 0.89435 D18 3.08319 0.00001 0.00075 -0.00064 0.00012 3.08331 D19 3.05541 0.00000 0.00066 -0.00039 0.00027 3.05567 D20 -1.19302 0.00001 0.00080 -0.00038 0.00042 -1.19260 D21 0.99606 0.00002 0.00059 -0.00029 0.00030 0.99636 D22 1.46827 0.00003 -0.00063 0.00024 -0.00038 1.46789 D23 -0.67360 -0.00001 -0.00026 0.00022 -0.00004 -0.67364 D24 -2.72033 0.00002 -0.00067 0.00027 -0.00040 -2.72073 D25 -1.48233 0.00008 -0.00166 0.00001 -0.00164 -1.48397 D26 2.69106 0.00005 -0.00164 0.00004 -0.00160 2.68946 D27 0.62082 0.00005 -0.00144 0.00007 -0.00137 0.61946 D28 0.66652 -0.00000 -0.00148 0.00004 -0.00144 0.66508 D29 -1.44328 -0.00003 -0.00147 0.00007 -0.00139 -1.44467 D30 2.76967 -0.00003 -0.00126 0.00010 -0.00116 2.76851 D31 2.63583 0.00002 -0.00120 -0.00012 -0.00133 2.63450 D32 0.52603 -0.00001 -0.00119 -0.00009 -0.00128 0.52475 D33 -1.54420 -0.00001 -0.00098 -0.00006 -0.00105 -1.54525 D34 -1.74052 0.00006 0.00179 -0.00029 0.00149 -1.73903 D35 0.38988 0.00001 0.00187 -0.00037 0.00150 0.39137 D36 2.51288 0.00003 0.00181 -0.00030 0.00151 2.51439 D37 2.79814 -0.00000 0.00053 -0.00093 -0.00040 2.79774 D38 -0.30060 0.00005 -0.00335 0.00270 -0.00065 -0.30125 D39 0.73920 -0.00001 0.00054 -0.00099 -0.00045 0.73874 D40 -2.35955 0.00004 -0.00334 0.00264 -0.00071 -2.36025 D41 -1.46256 -0.00002 0.00056 -0.00085 -0.00029 -1.46285 D42 1.72188 0.00003 -0.00332 0.00278 -0.00054 1.72134 D43 0.05426 -0.00002 -0.00274 0.00036 -0.00238 0.05188 D44 -2.05298 0.00003 -0.00470 0.00055 -0.00416 -2.05714 D45 2.13332 0.00002 -0.00440 0.00051 -0.00390 2.12942 D46 2.13042 -0.00005 -0.00261 0.00038 -0.00222 2.12820 D47 0.02318 0.00000 -0.00457 0.00056 -0.00400 0.01918 D48 -2.07370 -0.00000 -0.00427 0.00053 -0.00374 -2.07744 D49 -2.00136 -0.00003 -0.00267 0.00022 -0.00245 -2.00381 D50 2.17459 0.00002 -0.00463 0.00040 -0.00423 2.17035 D51 0.07771 0.00002 -0.00434 0.00036 -0.00397 0.07373 D52 0.06706 0.00006 -0.00375 0.00303 -0.00072 0.06634 D53 -3.07260 0.00004 -0.00348 0.00287 -0.00061 -3.07321 D54 -3.11111 0.00002 -0.00044 -0.00006 -0.00050 -3.11161 D55 0.03241 -0.00000 -0.00017 -0.00022 -0.00039 0.03202 D56 3.06199 -0.00006 0.00332 -0.00255 0.00077 3.06276 D57 -0.02474 -0.00002 0.00274 -0.00260 0.00015 -0.02460 D58 -0.04492 -0.00002 0.00018 0.00038 0.00057 -0.04435 D59 -3.13165 0.00002 -0.00040 0.00034 -0.00006 -3.13171 D60 -3.14129 -0.00003 0.00043 -0.00022 0.00021 -3.14108 D61 -0.00202 -0.00001 0.00010 -0.00002 0.00007 -0.00194 D62 3.13969 0.00001 -0.00043 0.00020 -0.00022 3.13947 D63 -0.01245 0.00002 0.00011 0.00002 0.00012 -0.01233 D64 -0.00002 -0.00001 -0.00016 0.00005 -0.00011 -0.00013 D65 3.13102 0.00000 0.00037 -0.00014 0.00024 3.13126 D66 -0.00215 0.00003 0.00006 0.00002 0.00007 -0.00208 D67 -3.13702 -0.00005 0.00017 -0.00016 0.00001 -3.13701 D68 0.00823 -0.00003 -0.00013 -0.00003 -0.00017 0.00806 D69 -3.14005 0.00005 -0.00025 0.00014 -0.00011 -3.14016 D70 3.11371 0.00001 0.00024 0.00022 0.00046 3.11417 D71 -0.00969 0.00002 0.00006 0.00006 0.00011 -0.00958 D72 2.93137 -0.00001 0.00364 -0.00018 0.00346 2.93483 D73 0.18655 -0.00001 -0.00255 -0.00031 -0.00286 0.18369 D74 -0.22912 -0.00001 0.00383 -0.00001 0.00382 -0.22529 D75 -2.97393 -0.00001 -0.00236 -0.00014 -0.00250 -2.97643 D76 0.00607 0.00000 0.00007 -0.00006 0.00001 0.00608 D77 -3.12211 -0.00001 -0.00061 0.00018 -0.00043 -3.12254 D78 -3.11664 0.00000 -0.00012 -0.00024 -0.00035 -3.11699 D79 0.03837 -0.00000 -0.00080 0.00000 -0.00079 0.03757 D80 -0.01354 -0.00003 -0.00000 0.00021 0.00020 -0.01334 D81 3.11514 -0.00002 0.00065 -0.00002 0.00063 3.11577 D82 0.03606 0.00003 -0.00011 -0.00036 -0.00048 0.03558 D83 3.11983 -0.00001 0.00050 -0.00031 0.00020 3.12002 D84 -0.43717 0.00002 0.00251 -0.00026 0.00226 -0.43491 D85 1.65372 0.00002 0.00290 -0.00027 0.00263 1.65635 D86 -2.55368 0.00002 0.00255 -0.00035 0.00220 -2.55149 D87 1.66037 -0.00000 0.00395 -0.00035 0.00359 1.66396 D88 -2.53192 -0.00001 0.00433 -0.00037 0.00396 -2.52796 D89 -0.45615 -0.00000 0.00398 -0.00045 0.00353 -0.45261 D90 -2.53426 -0.00001 0.00376 -0.00038 0.00338 -2.53088 D91 -0.44337 -0.00002 0.00414 -0.00039 0.00375 -0.43962 D92 1.63241 -0.00001 0.00379 -0.00047 0.00332 1.63573 D93 0.86224 -0.00000 0.00132 0.00047 0.00180 0.86403 D94 -1.13304 0.00001 0.00092 0.00047 0.00139 -1.13165 D95 3.01002 0.00001 0.00107 0.00051 0.00158 3.01161 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.017357 0.001800 NO RMS Displacement 0.002355 0.001200 NO Predicted change in Energy=-1.600782D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.307432 -0.975828 0.113459 2 8 0 0.241001 -0.434816 1.639139 3 6 0 1.399389 -0.409494 2.484728 4 6 0 0.956838 -0.044636 3.901985 5 8 0 -0.056932 -0.922925 4.443457 6 6 0 0.567904 -2.065149 4.999732 7 7 0 0.469764 -3.171204 4.022359 8 6 0 1.223030 -4.332821 3.942008 9 7 0 2.179117 -4.766041 4.775143 10 6 0 2.684748 -5.936079 4.369470 11 7 0 2.355767 -6.668049 3.294416 12 6 0 1.396970 -6.203093 2.473437 13 7 0 1.080226 -6.919563 1.367451 14 1 0 0.250986 -6.683476 0.843374 15 1 0 1.458718 -7.851914 1.285383 16 6 0 0.773222 -4.975793 2.784383 17 7 0 -0.236937 -4.250528 2.170908 18 6 0 -0.399024 -3.204402 2.955427 19 1 0 -1.096465 -2.398428 2.785908 20 1 0 3.466270 -6.358062 4.997776 21 6 0 2.029123 -1.660440 5.316463 22 6 0 2.085856 -0.160906 4.939215 23 8 0 1.862571 0.697291 6.047117 24 1 0 0.950755 0.549948 6.349302 25 1 0 3.063594 0.124178 4.541676 26 1 0 2.739202 -2.256763 4.741575 27 1 0 2.270184 -1.796345 6.372663 28 1 0 -0.003729 -2.348596 5.887621 29 1 0 0.511753 0.953239 3.895441 30 1 0 1.905915 -1.379829 2.451209 31 1 0 2.098431 0.355021 2.124642 32 8 0 0.988807 -2.425612 0.201718 33 1 0 0.412554 -3.105173 0.624401 34 8 0 1.527634 -0.138737 -0.540024 35 1 0 1.217271 0.298195 -1.349613 36 8 0 -0.997219 -0.847630 -0.561990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.620125 0.000000 3 C 2.671332 1.434407 0.000000 4 C 3.954968 2.405231 1.528919 0.000000 5 O 4.345623 2.862030 2.494213 1.446482 0.000000 6 C 5.012995 3.749458 3.123749 2.332122 1.415817 7 N 4.486147 3.635917 3.294777 3.166569 2.347230 8 C 5.173539 4.632713 4.188945 4.296626 3.676567 9 N 6.292870 5.687735 4.983320 4.954598 4.458640 10 C 6.954807 6.609879 5.978925 6.157379 5.714367 11 N 6.834877 6.787148 6.382771 6.796745 6.336234 12 C 5.837884 5.941830 5.793611 6.337276 5.820222 13 N 6.123536 6.544468 6.612955 7.328282 6.834808 14 H 5.754407 6.299134 6.586025 7.343537 6.799953 15 H 7.069613 7.524714 7.538671 8.249369 7.764117 16 C 4.832237 4.713313 4.618762 5.059551 4.457288 17 N 3.905521 3.882121 4.186835 4.702261 4.033587 18 C 3.680000 3.132547 3.356688 3.566294 2.745250 19 H 3.337170 2.638119 3.205597 3.316929 2.450552 20 H 7.924850 7.534430 6.780329 6.881668 6.500841 21 C 5.523057 4.268752 3.159138 2.400285 2.378590 22 C 5.207188 3.790649 2.560770 1.537546 2.327657 23 O 6.358151 4.831297 3.759006 2.443849 2.980154 24 H 6.451945 4.864067 4.007086 2.518517 2.610945 25 H 5.330623 4.087081 2.699152 2.208195 3.292985 26 H 5.382727 4.380138 3.209496 2.962303 3.112292 27 H 6.610845 5.327063 4.218730 3.301153 3.146453 28 H 5.943253 4.666053 4.160353 3.189619 2.030019 29 H 4.250463 2.662875 2.152917 1.092656 2.035611 30 H 2.860671 2.079530 1.095099 2.188205 2.833827 31 H 3.003946 2.075958 1.096725 2.149863 3.414035 32 O 1.604348 2.566839 3.073344 4.400233 4.619955 33 H 2.192309 2.861805 3.420722 4.517266 4.423551 34 O 1.617608 2.547908 3.039552 4.479521 5.287804 35 H 2.142784 3.228474 3.903352 5.269216 6.055938 36 O 1.474714 2.559018 3.901049 4.938645 5.093555 6 7 8 9 10 6 C 0.000000 7 N 1.479272 0.000000 8 C 2.586562 1.386802 0.000000 9 N 3.152977 2.456029 1.340111 0.000000 10 C 4.456720 3.559660 2.211285 1.337618 0.000000 11 N 5.224102 4.039163 2.675025 2.416897 1.341547 12 C 4.918546 3.528629 2.384297 2.823955 2.307511 13 N 6.084510 4.633723 3.652392 4.178227 3.543141 14 H 6.221309 4.742348 4.008987 4.780487 4.349155 15 H 6.933728 5.511635 4.415566 4.713810 3.832122 16 C 3.663574 2.209347 1.398512 2.446152 2.662438 17 N 3.664136 2.256598 2.296752 3.589583 4.026288 18 C 2.532198 1.376313 2.208558 3.520922 4.355597 19 H 2.789661 2.139874 3.233959 4.504673 5.414813 20 H 5.179732 4.481802 3.201308 2.059334 1.087941 21 C 1.548958 2.527591 3.111356 3.155992 4.428062 22 C 2.435977 3.537552 4.375359 4.609001 5.834030 23 O 3.225563 4.583101 5.490221 5.618374 6.891450 24 H 2.967600 4.415087 5.450746 5.678609 6.999644 25 H 3.351334 4.225776 4.859230 4.975042 6.074528 26 H 2.194970 2.550259 2.692230 2.571244 3.698485 27 H 2.203397 3.264304 3.665833 3.373346 4.617580 28 H 1.093368 2.092865 3.037680 3.441870 4.733152 29 H 3.214542 4.126609 5.333902 6.021972 7.239428 30 H 2.958868 2.782097 3.377717 4.116034 5.004569 31 H 4.057817 4.322979 5.103432 5.766884 6.705294 32 O 4.829910 3.927163 4.205006 5.273582 5.706992 33 H 4.499922 3.399080 3.629119 4.807066 5.215595 34 O 5.943150 5.579451 6.145871 7.077243 7.684479 35 H 6.805972 6.438445 7.031898 8.005265 8.586475 36 O 5.904634 5.344837 6.112451 7.343571 7.985517 11 12 13 14 15 11 N 0.000000 12 C 1.345170 0.000000 13 N 2.324534 1.355308 0.000000 14 H 3.230781 2.049671 1.008976 0.000000 15 H 2.498489 2.033199 1.009589 1.737595 0.000000 16 C 2.372406 1.411387 2.424910 2.637504 3.314963 17 N 3.718708 2.563920 3.082889 2.814187 4.077914 18 C 4.438540 3.528464 4.302588 4.121558 5.276327 19 H 5.514176 4.559641 5.214466 4.893945 6.206532 20 H 2.056877 3.267767 4.380382 5.263364 4.477021 21 C 5.410316 5.396120 6.644808 6.957096 7.410082 22 C 6.717226 6.562214 7.710268 7.917486 8.537880 23 O 7.878378 7.784811 8.973729 9.173433 9.794188 24 H 7.962780 7.799039 8.979376 9.117420 9.823065 25 H 6.941975 6.862187 7.976449 8.242108 8.763396 26 H 4.658404 4.745477 5.989876 6.401794 6.700046 27 H 5.763370 5.948605 7.260545 7.650768 7.950397 28 H 5.563237 5.336268 6.519251 6.655862 7.321602 29 H 7.864200 7.349748 8.288239 8.228155 9.232544 30 H 5.373884 4.850092 5.704818 5.783821 6.591435 31 H 7.124473 6.604739 7.384420 7.388853 8.274502 32 O 5.425093 4.426813 4.643586 4.368696 5.553369 33 H 4.857895 3.739668 3.943030 3.588636 4.905396 34 O 7.617129 6.773067 7.058204 6.810083 7.926535 35 H 8.449363 7.544186 7.713446 7.381505 8.568884 36 O 7.745428 6.605069 6.701260 6.131081 7.648818 16 17 18 19 20 16 C 0.000000 17 N 1.386644 0.000000 18 C 2.131019 1.317620 0.000000 19 H 3.184107 2.132437 1.079237 0.000000 20 H 3.749971 5.113376 5.390478 6.433475 0.000000 21 C 4.356636 4.662413 3.722124 4.088720 4.922865 22 C 5.435940 5.457463 4.401467 4.446392 6.349308 23 O 6.634455 6.626752 5.467776 5.382829 7.311017 24 H 6.578296 6.474115 5.237885 5.057846 7.474961 25 H 5.860340 5.970938 5.058197 5.172268 6.510730 26 H 3.884430 4.409175 3.733203 4.307788 4.173118 27 H 5.022503 5.473885 4.559035 4.955970 4.912250 28 H 4.139554 4.181589 3.080004 3.288947 5.376666 29 H 6.037900 5.532969 4.358798 3.879575 7.962376 30 H 3.784831 3.593229 2.982623 3.188079 5.805386 31 H 5.532542 5.164027 4.426848 4.269206 7.429089 32 O 3.635940 2.951352 3.180488 3.320714 6.678635 33 H 2.880073 2.031099 2.470260 2.729238 6.247629 34 O 5.917595 5.231605 5.032741 4.801450 8.550177 35 H 6.715806 5.932931 5.780481 5.452310 9.468531 36 O 5.601286 4.430178 4.276029 3.690968 9.011026 21 22 23 24 25 21 C 0.000000 22 C 1.547300 0.000000 23 O 2.473963 1.419086 0.000000 24 H 2.667480 1.944766 0.971820 0.000000 25 H 2.203471 1.093289 2.009295 2.812985 0.000000 26 H 1.091013 2.204210 3.346545 3.696074 2.411238 27 H 1.091851 2.182524 2.547617 2.691938 2.769552 28 H 2.220871 3.170462 3.575743 3.086381 4.163490 29 H 3.339616 2.192848 2.553415 2.525233 2.759866 30 H 2.881597 2.776387 4.152934 4.453257 2.823528 31 H 3.775528 2.861497 3.944438 4.382113 2.612831 32 O 5.275260 5.364354 6.684660 6.829949 5.444393 33 H 5.168751 5.485095 6.779906 6.813520 5.727282 34 O 6.071697 5.507646 6.648424 6.947653 5.315258 35 H 6.995136 6.365106 7.435543 7.707639 6.176284 36 O 6.661502 6.343516 7.365153 7.315312 6.594090 26 27 28 29 30 26 H 0.000000 27 H 1.758525 0.000000 28 H 2.974143 2.389755 0.000000 29 H 3.997698 4.097429 3.890580 0.000000 30 H 2.590204 3.960300 4.048972 3.077775 0.000000 31 H 3.752378 4.764825 5.088088 2.451763 1.775786 32 O 4.868541 6.333915 5.772396 5.028699 2.644799 33 H 4.804603 6.181127 5.333590 5.213468 2.923040 34 O 5.818008 7.147327 6.967292 4.679506 3.260503 35 H 6.778396 8.070271 7.802173 5.332676 4.211442 36 O 6.638847 7.724338 6.696073 5.038732 4.217913 31 32 33 34 35 31 H 0.000000 32 O 3.558205 0.000000 33 H 4.131083 0.986170 0.000000 34 O 2.769485 2.463800 3.376245 0.000000 35 H 3.584706 3.142920 4.015870 0.970912 0.000000 36 O 4.271699 2.649071 2.914015 2.622575 2.614810 36 36 O 0.000000 Stoichiometry C10H14N5O6P Framework group C1[X(C10H14N5O6P)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.203239 -2.236789 0.130516 2 8 0 2.377329 -0.673399 -0.257184 3 6 0 2.032464 0.376515 0.657294 4 6 0 2.118407 1.711501 -0.082988 5 8 0 1.298675 1.775212 -1.273068 6 6 0 -0.021538 2.133718 -0.908311 7 7 0 -0.842044 0.903649 -0.864181 8 6 0 -2.051543 0.685230 -0.221821 9 7 0 -2.804130 1.560383 0.459072 10 6 0 -3.909093 0.980656 0.940939 11 7 0 -4.313031 -0.292875 0.819688 12 6 0 -3.532377 -1.148869 0.136069 13 7 0 -3.916024 -2.444854 0.035578 14 1 0 -3.443784 -3.053523 -0.615992 15 1 0 -4.849126 -2.684982 0.337123 16 6 0 -2.332754 -0.668564 -0.431580 17 7 0 -1.342684 -1.272159 -1.191986 18 6 0 -0.496157 -0.294852 -1.445727 19 1 0 0.421522 -0.392676 -2.005235 20 1 0 -4.577198 1.628665 1.504264 21 6 0 0.076522 2.849615 0.461779 22 6 0 1.597150 2.898536 0.743623 23 8 0 2.196765 4.118071 0.334963 24 1 0 2.120141 4.169344 -0.632474 25 1 0 1.818587 2.807578 1.810382 26 1 0 -0.467997 2.304198 1.234003 27 1 0 -0.336141 3.859796 0.424594 28 1 0 -0.416044 2.773390 -1.702438 29 1 0 3.145030 1.871124 -0.421313 30 1 0 1.032522 0.199496 1.067200 31 1 0 2.747313 0.386618 1.488976 32 8 0 0.688170 -2.387156 0.636371 33 1 0 0.022134 -2.289914 -0.084372 34 8 0 2.978833 -2.372634 1.543546 35 1 0 3.633589 -3.086791 1.480745 36 8 0 2.677698 -3.117648 -0.952885 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3143061 0.2373341 0.1528206 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 696 primitive gaussians, 362 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2163.6134142897 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 7.53D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-13362/484768/Gau-2426.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000009 0.000036 -0.000396 Ang= -0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1456.02989141 A.U. after 8 cycles NFock= 8 Conv=0.68D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000102130 -0.000134279 0.000028965 2 8 0.000039147 0.000045137 0.000097142 3 6 -0.000257023 0.000005032 -0.000090540 4 6 0.000077525 -0.000037974 -0.000050394 5 8 0.000089755 -0.000177370 -0.000007975 6 6 -0.000001832 0.000259724 -0.000104825 7 7 -0.000119648 -0.000105509 0.000045805 8 6 0.000088894 0.000012578 -0.000116101 9 7 -0.000020205 -0.000005064 0.000001649 10 6 -0.000094404 -0.000089297 0.000077829 11 7 0.000037368 0.000007343 -0.000005184 12 6 -0.000053005 0.000008502 -0.000011467 13 7 -0.000001284 0.000027820 -0.000016348 14 1 -0.000007907 -0.000019598 0.000011209 15 1 0.000011943 -0.000001355 0.000006486 16 6 0.000093097 -0.000017257 0.000085860 17 7 0.000003654 0.000083426 -0.000183180 18 6 -0.000039892 -0.000046362 0.000089177 19 1 0.000009171 0.000005513 0.000001301 20 1 0.000040497 0.000028168 -0.000032195 21 6 0.000002954 0.000051701 0.000206720 22 6 -0.000013285 0.000044401 0.000101682 23 8 -0.000026877 -0.000046173 -0.000120515 24 1 0.000006709 0.000006662 0.000012166 25 1 0.000019289 -0.000012757 0.000007965 26 1 -0.000006388 0.000067225 -0.000061691 27 1 0.000048426 -0.000070535 -0.000045369 28 1 -0.000032573 0.000034337 0.000007731 29 1 0.000020430 0.000016921 0.000046593 30 1 0.000010107 -0.000025160 0.000016531 31 1 0.000007603 0.000019859 0.000020091 32 8 0.000164105 0.000065233 -0.000118946 33 1 -0.000093723 0.000031667 0.000110189 34 8 0.000170517 -0.000130780 -0.000060310 35 1 -0.000086517 0.000075183 0.000035217 36 8 0.000015502 0.000023039 0.000014732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259724 RMS 0.000076307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000219810 RMS 0.000052238 Search for a local minimum. Step number 23 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -2.01D-06 DEPred=-1.60D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 3.17D-02 DXNew= 1.3130D+00 9.5153D-02 Trust test= 1.25D+00 RLast= 3.17D-02 DXMaxT set to 7.81D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 -1 1 -1 1 ITU= 1 1 0 Eigenvalues --- 0.00112 0.00325 0.00402 0.00490 0.00656 Eigenvalues --- 0.00900 0.01427 0.01569 0.01989 0.02013 Eigenvalues --- 0.02062 0.02156 0.02198 0.02241 0.02312 Eigenvalues --- 0.02447 0.02486 0.02742 0.03105 0.03290 Eigenvalues --- 0.03842 0.04159 0.04226 0.04838 0.04899 Eigenvalues --- 0.05424 0.05693 0.05941 0.05974 0.06450 Eigenvalues --- 0.06732 0.06900 0.07615 0.08458 0.08846 Eigenvalues --- 0.10522 0.11194 0.12275 0.13211 0.13481 Eigenvalues --- 0.14653 0.15435 0.15698 0.15978 0.15999 Eigenvalues --- 0.16007 0.16033 0.16075 0.16850 0.18273 Eigenvalues --- 0.19493 0.21311 0.21969 0.22652 0.23181 Eigenvalues --- 0.23695 0.24685 0.24962 0.24993 0.25077 Eigenvalues --- 0.25473 0.26008 0.27466 0.28153 0.29365 Eigenvalues --- 0.29882 0.34077 0.34165 0.34225 0.34244 Eigenvalues --- 0.34335 0.34358 0.34652 0.34949 0.35036 Eigenvalues --- 0.36358 0.37465 0.38119 0.39118 0.39795 Eigenvalues --- 0.42741 0.43175 0.45250 0.45446 0.45907 Eigenvalues --- 0.46007 0.47186 0.47788 0.49158 0.50241 Eigenvalues --- 0.52725 0.53029 0.53051 0.53140 0.53348 Eigenvalues --- 0.54461 0.56630 0.57220 0.60482 0.71603 Eigenvalues --- 0.85970 1.15180 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-3.59822236D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.41196 -2.00000 0.17175 0.63124 -0.21496 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00289081 RMS(Int)= 0.00002502 Iteration 2 RMS(Cart)= 0.00002647 RMS(Int)= 0.00000094 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.06159 0.00002 0.00058 0.00033 0.00091 3.06250 R2 3.03178 -0.00006 -0.00047 -0.00026 -0.00073 3.03105 R3 3.05684 0.00004 -0.00005 0.00008 0.00002 3.05686 R4 2.78681 -0.00002 -0.00002 -0.00001 -0.00003 2.78678 R5 2.71064 -0.00015 0.00002 -0.00011 -0.00009 2.71054 R6 2.88924 -0.00008 0.00012 0.00004 0.00016 2.88940 R7 2.06944 0.00003 -0.00000 0.00004 0.00004 2.06948 R8 2.07251 0.00001 0.00001 -0.00001 0.00001 2.07252 R9 2.73346 -0.00008 0.00017 0.00003 0.00021 2.73366 R10 2.90554 0.00001 -0.00014 0.00001 -0.00012 2.90542 R11 2.06482 0.00001 -0.00004 -0.00001 -0.00005 2.06477 R12 2.67551 -0.00022 0.00006 -0.00020 -0.00014 2.67537 R13 2.79542 0.00012 0.00005 0.00018 0.00022 2.79564 R14 2.92711 0.00006 -0.00008 0.00006 -0.00003 2.92708 R15 2.06617 0.00001 -0.00003 0.00001 -0.00002 2.06615 R16 2.62068 0.00005 0.00006 0.00009 0.00016 2.62083 R17 2.60085 -0.00000 -0.00009 -0.00003 -0.00012 2.60073 R18 2.53244 -0.00000 0.00001 -0.00002 -0.00001 2.53243 R19 2.64280 -0.00001 -0.00003 -0.00006 -0.00009 2.64271 R20 2.52773 0.00001 -0.00001 0.00001 -0.00000 2.52773 R21 2.53516 -0.00001 -0.00000 -0.00001 -0.00001 2.53514 R22 2.05591 -0.00000 -0.00000 -0.00000 -0.00000 2.05591 R23 2.54200 0.00002 -0.00001 0.00001 -0.00000 2.54200 R24 2.56116 -0.00001 -0.00023 -0.00007 -0.00030 2.56086 R25 2.66714 -0.00002 0.00008 -0.00001 0.00007 2.66721 R26 1.90669 -0.00000 -0.00007 -0.00002 -0.00009 1.90659 R27 1.90785 0.00001 -0.00008 -0.00001 -0.00009 1.90776 R28 2.62038 0.00008 -0.00005 0.00009 0.00005 2.62043 R29 2.48994 0.00003 0.00006 0.00003 0.00009 2.49003 R30 2.03946 -0.00000 0.00000 0.00002 0.00003 2.03949 R31 2.92397 -0.00001 0.00011 -0.00005 0.00006 2.92404 R32 2.06172 -0.00001 -0.00006 -0.00002 -0.00009 2.06163 R33 2.06330 -0.00002 0.00008 -0.00001 0.00006 2.06336 R34 2.68168 -0.00011 0.00027 -0.00008 0.00019 2.68187 R35 2.06602 0.00001 -0.00002 0.00002 0.00001 2.06602 R36 1.83647 -0.00000 0.00001 -0.00000 0.00000 1.83648 R37 1.86359 0.00008 0.00004 0.00016 0.00019 1.86378 R38 1.83476 0.00003 -0.00003 0.00000 -0.00003 1.83473 A1 1.84146 -0.00004 -0.00017 0.00002 -0.00014 1.84131 A2 1.81167 0.00011 0.00091 0.00060 0.00150 1.81318 A3 1.94552 -0.00006 -0.00073 -0.00043 -0.00116 1.94436 A4 1.74111 -0.00008 -0.00053 -0.00054 -0.00108 1.74003 A5 2.07086 0.00007 0.00080 0.00051 0.00131 2.07217 A6 2.02341 0.00001 -0.00020 -0.00011 -0.00031 2.02310 A7 2.12695 -0.00005 -0.00055 0.00027 -0.00029 2.12666 A8 1.89327 0.00001 0.00007 0.00016 0.00023 1.89350 A9 1.91755 -0.00001 0.00021 0.00020 0.00040 1.91796 A10 1.91080 0.00003 0.00003 -0.00010 -0.00007 1.91073 A11 1.95380 -0.00008 -0.00012 -0.00005 -0.00017 1.95363 A12 1.89916 0.00004 -0.00005 -0.00020 -0.00025 1.89891 A13 1.88894 0.00001 -0.00013 -0.00002 -0.00016 1.88878 A14 1.98774 -0.00018 0.00018 -0.00002 0.00016 1.98789 A15 1.97658 0.00010 -0.00044 0.00016 -0.00028 1.97630 A16 1.90741 0.00005 0.00001 0.00016 0.00017 1.90758 A17 1.78871 0.00005 0.00017 -0.00001 0.00016 1.78887 A18 1.84551 0.00003 -0.00008 -0.00007 -0.00015 1.84536 A19 1.95219 -0.00007 0.00020 -0.00026 -0.00005 1.95213 A20 1.90459 -0.00002 -0.00006 -0.00004 -0.00010 1.90449 A21 1.89056 -0.00009 0.00011 0.00004 0.00015 1.89071 A22 1.86072 0.00005 0.00000 0.00010 0.00010 1.86082 A23 1.87284 -0.00002 0.00010 -0.00013 -0.00003 1.87281 A24 1.97474 0.00001 -0.00006 -0.00016 -0.00022 1.97452 A25 1.88391 0.00005 -0.00010 0.00007 -0.00003 1.88388 A26 1.97674 -0.00001 -0.00003 0.00008 0.00005 1.97679 A27 2.25047 0.00011 -0.00012 0.00013 0.00000 2.25047 A28 2.17987 -0.00009 0.00003 -0.00015 -0.00012 2.17975 A29 1.85225 -0.00001 0.00007 -0.00002 0.00005 1.85230 A30 2.24244 0.00001 -0.00002 0.00001 -0.00001 2.24243 A31 1.83212 -0.00000 -0.00001 0.00001 0.00000 1.83212 A32 2.20862 -0.00001 0.00002 -0.00002 0.00001 2.20863 A33 1.94326 0.00001 -0.00001 0.00002 0.00002 1.94328 A34 2.24926 -0.00001 0.00001 -0.00002 -0.00001 2.24925 A35 2.02158 0.00000 -0.00000 0.00001 0.00001 2.02159 A36 2.01233 0.00000 -0.00001 0.00001 -0.00000 2.01233 A37 2.06607 -0.00000 -0.00001 0.00000 -0.00001 2.06607 A38 2.07362 -0.00002 0.00005 -0.00001 0.00004 2.07365 A39 2.07271 0.00000 0.00001 -0.00002 -0.00001 2.07271 A40 2.13671 0.00002 -0.00005 0.00003 -0.00003 2.13669 A41 2.08546 0.00001 0.00058 0.00030 0.00087 2.08633 A42 2.05660 -0.00002 0.00066 0.00016 0.00082 2.05741 A43 2.07371 0.00000 0.00066 0.00020 0.00085 2.07456 A44 2.02641 0.00001 -0.00003 0.00003 -0.00000 2.02641 A45 1.93912 0.00002 -0.00004 0.00000 -0.00003 1.93909 A46 2.31760 -0.00003 0.00007 -0.00003 0.00004 2.31764 A47 1.81467 -0.00005 0.00009 -0.00003 0.00006 1.81473 A48 1.98566 0.00004 -0.00008 0.00002 -0.00006 1.98559 A49 2.10794 -0.00003 0.00025 0.00004 0.00029 2.10822 A50 2.18817 -0.00002 -0.00013 -0.00010 -0.00023 2.18795 A51 1.81105 -0.00004 0.00017 -0.00009 0.00008 1.81113 A52 1.94273 0.00001 0.00036 -0.00003 0.00034 1.94307 A53 1.95364 0.00003 -0.00042 0.00022 -0.00020 1.95344 A54 1.95775 -0.00007 0.00084 -0.00022 0.00062 1.95837 A55 1.92664 0.00008 -0.00083 0.00018 -0.00065 1.92599 A56 1.87339 -0.00001 -0.00013 -0.00005 -0.00018 1.87321 A57 1.78323 -0.00005 0.00026 -0.00003 0.00023 1.78346 A58 1.94486 -0.00003 0.00020 0.00003 0.00023 1.94509 A59 1.97325 0.00004 -0.00014 0.00002 -0.00011 1.97313 A60 1.97139 0.00009 -0.00022 0.00008 -0.00014 1.97126 A61 1.95428 -0.00003 0.00010 -0.00013 -0.00004 1.95424 A62 1.84097 -0.00001 -0.00019 0.00003 -0.00017 1.84081 A63 1.87413 0.00003 -0.00012 0.00003 -0.00009 1.87404 A64 1.98025 -0.00019 0.00075 -0.00035 0.00040 1.98065 A65 1.90563 -0.00010 -0.00003 -0.00040 -0.00044 1.90519 D1 0.91258 -0.00001 0.00195 -0.00059 0.00136 0.91393 D2 -0.91016 0.00005 0.00227 -0.00022 0.00205 -0.90811 D3 -3.10032 0.00001 0.00235 -0.00023 0.00212 -3.09820 D4 1.21981 -0.00009 -0.00168 -0.00205 -0.00373 1.21608 D5 3.09417 -0.00001 -0.00094 -0.00159 -0.00253 3.09164 D6 -0.97519 -0.00002 -0.00114 -0.00186 -0.00299 -0.97818 D7 -2.20498 0.00005 0.01379 0.00655 0.02034 -2.18464 D8 2.17998 0.00008 0.01390 0.00654 0.02044 2.20042 D9 -0.06547 0.00005 0.01341 0.00638 0.01978 -0.04568 D10 -2.99763 0.00015 -0.00165 0.00073 -0.00092 -2.99855 D11 -0.85676 0.00005 -0.00163 0.00090 -0.00072 -0.85748 D12 1.21540 0.00008 -0.00165 0.00093 -0.00072 1.21469 D13 0.97817 -0.00006 0.00012 0.00055 0.00067 0.97884 D14 3.01308 -0.00005 0.00015 0.00064 0.00079 3.01387 D15 -1.08115 -0.00003 0.00010 0.00054 0.00064 -1.08050 D16 -1.14056 -0.00001 -0.00011 0.00022 0.00011 -1.14045 D17 0.89435 -0.00000 -0.00008 0.00031 0.00023 0.89458 D18 3.08331 0.00002 -0.00013 0.00022 0.00009 3.08339 D19 3.05567 -0.00000 0.00016 0.00041 0.00057 3.05625 D20 -1.19260 0.00001 0.00019 0.00050 0.00069 -1.19191 D21 0.99636 0.00003 0.00014 0.00040 0.00055 0.99690 D22 1.46789 0.00002 -0.00024 0.00018 -0.00006 1.46783 D23 -0.67364 -0.00004 0.00009 0.00000 0.00009 -0.67355 D24 -2.72073 0.00001 -0.00018 0.00032 0.00014 -2.72059 D25 -1.48397 0.00013 -0.00108 0.00009 -0.00099 -1.48497 D26 2.68946 0.00007 -0.00107 -0.00001 -0.00108 2.68838 D27 0.61946 0.00008 -0.00087 -0.00008 -0.00095 0.61851 D28 0.66508 0.00000 -0.00100 0.00015 -0.00085 0.66423 D29 -1.44467 -0.00005 -0.00099 0.00005 -0.00094 -1.44561 D30 2.76851 -0.00005 -0.00079 -0.00002 -0.00081 2.76770 D31 2.63450 0.00004 -0.00092 -0.00004 -0.00096 2.63354 D32 0.52475 -0.00002 -0.00091 -0.00014 -0.00105 0.52370 D33 -1.54525 -0.00002 -0.00071 -0.00021 -0.00092 -1.54617 D34 -1.73903 0.00005 0.00086 -0.00002 0.00084 -1.73819 D35 0.39137 0.00004 0.00085 -0.00013 0.00072 0.39209 D36 2.51439 0.00005 0.00086 -0.00006 0.00081 2.51520 D37 2.79774 0.00001 -0.00060 -0.00204 -0.00264 2.79510 D38 -0.30125 0.00006 0.00043 -0.00080 -0.00037 -0.30163 D39 0.73874 0.00000 -0.00064 -0.00210 -0.00274 0.73601 D40 -2.36025 0.00005 0.00039 -0.00086 -0.00047 -2.36072 D41 -1.46285 -0.00003 -0.00048 -0.00214 -0.00262 -1.46547 D42 1.72134 0.00002 0.00055 -0.00090 -0.00035 1.72099 D43 0.05188 -0.00004 -0.00147 0.00020 -0.00126 0.05062 D44 -2.05714 0.00006 -0.00276 0.00054 -0.00222 -2.05936 D45 2.12942 0.00005 -0.00256 0.00047 -0.00209 2.12734 D46 2.12820 -0.00011 -0.00136 0.00022 -0.00113 2.12706 D47 0.01918 -0.00001 -0.00266 0.00056 -0.00210 0.01708 D48 -2.07744 -0.00002 -0.00245 0.00049 -0.00196 -2.07940 D49 -2.00381 -0.00005 -0.00157 0.00026 -0.00131 -2.00513 D50 2.17035 0.00005 -0.00286 0.00059 -0.00227 2.16808 D51 0.07373 0.00004 -0.00266 0.00052 -0.00214 0.07159 D52 0.06634 0.00007 0.00044 0.00136 0.00180 0.06814 D53 -3.07321 0.00006 0.00029 0.00123 0.00152 -3.07169 D54 -3.11161 0.00003 -0.00044 0.00030 -0.00014 -3.11175 D55 0.03202 0.00002 -0.00059 0.00017 -0.00042 0.03160 D56 3.06276 -0.00009 -0.00007 -0.00137 -0.00145 3.06132 D57 -0.02460 -0.00002 -0.00079 -0.00058 -0.00138 -0.02598 D58 -0.04435 -0.00005 0.00076 -0.00037 0.00039 -0.04396 D59 -3.13171 0.00002 0.00004 0.00042 0.00046 -3.13125 D60 -3.14108 -0.00003 -0.00007 -0.00008 -0.00015 -3.14123 D61 -0.00194 -0.00001 0.00012 0.00007 0.00019 -0.00175 D62 3.13947 0.00001 0.00002 0.00017 0.00020 3.13966 D63 -0.01233 0.00002 0.00029 0.00006 0.00035 -0.01198 D64 -0.00013 -0.00000 -0.00013 0.00005 -0.00008 -0.00022 D65 3.13126 0.00000 0.00013 -0.00006 0.00007 3.13133 D66 -0.00208 0.00003 0.00007 -0.00014 -0.00008 -0.00216 D67 -3.13701 -0.00006 -0.00022 0.00005 -0.00017 -3.13718 D68 0.00806 -0.00003 -0.00023 0.00008 -0.00015 0.00791 D69 -3.14016 0.00005 0.00005 -0.00011 -0.00006 -3.14022 D70 3.11417 0.00001 0.00044 0.00024 0.00068 3.11485 D71 -0.00958 0.00001 0.00020 0.00006 0.00026 -0.00932 D72 2.93483 -0.00002 0.00294 0.00071 0.00365 2.93848 D73 0.18369 -0.00000 -0.00246 -0.00118 -0.00364 0.18005 D74 -0.22529 -0.00002 0.00318 0.00089 0.00408 -0.22122 D75 -2.97643 -0.00001 -0.00222 -0.00099 -0.00321 -2.97965 D76 0.00608 0.00000 -0.00005 -0.00011 -0.00016 0.00592 D77 -3.12254 -0.00001 -0.00038 0.00003 -0.00036 -3.12290 D78 -3.11699 0.00001 -0.00029 -0.00030 -0.00059 -3.11758 D79 0.03757 -0.00000 -0.00062 -0.00016 -0.00079 0.03679 D80 -0.01334 -0.00004 0.00015 -0.00028 -0.00012 -0.01346 D81 3.11577 -0.00003 0.00048 -0.00041 0.00007 3.11584 D82 0.03558 0.00006 -0.00056 0.00040 -0.00017 0.03541 D83 3.12002 -0.00001 0.00021 -0.00043 -0.00022 3.11980 D84 -0.43491 0.00004 0.00144 -0.00020 0.00124 -0.43367 D85 1.65635 0.00002 0.00173 -0.00014 0.00159 1.65795 D86 -2.55149 0.00004 0.00140 -0.00014 0.00126 -2.55023 D87 1.66396 -0.00001 0.00243 -0.00041 0.00202 1.66598 D88 -2.52796 -0.00003 0.00272 -0.00035 0.00237 -2.52559 D89 -0.45261 -0.00000 0.00238 -0.00035 0.00203 -0.45058 D90 -2.53088 -0.00001 0.00225 -0.00049 0.00175 -2.52913 D91 -0.43962 -0.00004 0.00254 -0.00043 0.00211 -0.43751 D92 1.63573 -0.00001 0.00220 -0.00043 0.00177 1.63750 D93 0.86403 -0.00002 0.00176 0.00043 0.00219 0.86623 D94 -1.13165 0.00002 0.00144 0.00040 0.00184 -1.12981 D95 3.01161 0.00001 0.00159 0.00050 0.00208 3.01369 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.017335 0.001800 NO RMS Displacement 0.002894 0.001200 NO Predicted change in Energy=-1.749812D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.307727 -0.977233 0.111878 2 8 0 0.241012 -0.436091 1.638009 3 6 0 1.399182 -0.412067 2.483850 4 6 0 0.957157 -0.045633 3.900956 5 8 0 -0.057499 -0.922427 4.443481 6 6 0 0.566338 -2.064739 5.000506 7 7 0 0.467927 -3.171421 4.023693 8 6 0 1.222436 -4.332284 3.942662 9 7 0 2.179011 -4.764957 4.775512 10 6 0 2.685721 -5.934339 4.369302 11 7 0 2.357278 -6.666199 3.294017 12 6 0 1.397772 -6.201931 2.473481 13 7 0 1.080983 -6.918546 1.367796 14 1 0 0.253256 -6.681658 0.841788 15 1 0 1.462255 -7.849497 1.283310 16 6 0 0.772979 -4.975256 2.784960 17 7 0 -0.237829 -4.250545 2.171842 18 6 0 -0.400747 -3.204787 2.956759 19 1 0 -1.098813 -2.399335 2.787249 20 1 0 3.467815 -6.355769 4.997264 21 6 0 2.027773 -1.661051 5.317475 22 6 0 2.086460 -0.162182 4.937748 23 8 0 1.865436 0.698046 6.044655 24 1 0 0.954206 0.551240 6.348871 25 1 0 3.064399 0.120805 4.539200 26 1 0 2.737854 -2.259555 4.744948 27 1 0 2.267576 -1.794716 6.374282 28 1 0 -0.005813 -2.347332 5.888321 29 1 0 0.513075 0.952656 3.893874 30 1 0 1.904618 -1.383023 2.451189 31 1 0 2.099375 0.351289 2.123530 32 8 0 0.985654 -2.428162 0.200827 33 1 0 0.408988 -3.106000 0.625944 34 8 0 1.530761 -0.144689 -0.542151 35 1 0 1.216779 0.307368 -1.341964 36 8 0 -0.996381 -0.844437 -0.563704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.620606 0.000000 3 C 2.671505 1.434357 0.000000 4 C 3.955598 2.405462 1.529003 0.000000 5 O 4.347318 2.862918 2.494502 1.446592 0.000000 6 C 5.014801 3.750295 3.123862 2.332067 1.415742 7 N 4.488031 3.636620 3.294297 3.166222 2.347396 8 C 5.173777 4.631947 4.186583 4.295053 3.676435 9 N 6.292697 5.686725 4.980713 4.952756 4.458391 10 C 6.953663 6.608124 5.975417 6.155009 5.714020 11 N 6.833082 6.784924 6.378754 6.794160 6.335876 12 C 5.836338 5.939783 5.789874 6.334969 5.819955 13 N 6.121638 6.542231 6.609168 7.325924 6.834429 14 H 5.751191 6.296128 6.581587 7.341036 6.799816 15 H 7.066342 7.521690 7.533966 8.246665 7.764059 16 C 4.831772 4.711953 4.615787 5.057721 4.457107 17 N 3.905849 3.881279 4.184623 4.700969 4.033513 18 C 3.682021 3.133150 3.355991 3.565903 2.745419 19 H 3.340410 2.640116 3.206441 3.317720 2.451264 20 H 7.923497 7.532558 6.776732 6.879179 6.500440 21 C 5.524890 4.269837 3.159829 2.400483 2.378611 22 C 5.207420 3.790643 2.560549 1.537480 2.327838 23 O 6.358527 4.831516 3.758867 2.444069 2.981170 24 H 6.454010 4.865766 4.008036 2.519633 2.612614 25 H 5.329738 4.086386 2.698400 2.208059 3.292984 26 H 5.386577 4.383185 3.212137 2.963892 3.113325 27 H 6.612640 5.327767 4.219158 3.300580 3.145609 28 H 5.944979 4.666789 4.160492 3.189788 2.029923 29 H 4.250899 2.662999 2.153096 1.092630 2.035573 30 H 2.861312 2.079789 1.095120 2.188176 2.833950 31 H 3.003618 2.075864 1.096728 2.149757 3.414181 32 O 1.603962 2.566775 3.073734 4.400933 4.621203 33 H 2.192298 2.860229 3.419002 4.515754 4.422577 34 O 1.617621 2.549797 3.040639 4.481075 5.289988 35 H 2.142483 3.222591 3.897141 5.261200 6.050418 36 O 1.474701 2.558404 3.900417 4.938379 5.095045 6 7 8 9 10 6 C 0.000000 7 N 1.479390 0.000000 8 C 2.586746 1.386885 0.000000 9 N 3.153175 2.456093 1.340105 0.000000 10 C 4.456905 3.559743 2.211291 1.337616 0.000000 11 N 5.224270 4.039250 2.675027 2.416884 1.341541 12 C 4.918688 3.528705 2.384285 2.823929 2.307500 13 N 6.084479 4.633635 3.652219 4.178055 3.543006 14 H 6.221647 4.742611 4.009275 4.780843 4.349566 15 H 6.934236 5.512057 4.415932 4.714191 3.832498 16 C 3.663666 2.209374 1.398462 2.446108 2.662435 17 N 3.664119 2.256535 2.296706 3.589545 4.026306 18 C 2.532166 1.376247 2.208614 3.520958 4.355688 19 H 2.789837 2.139997 3.234109 4.504829 5.414965 20 H 5.179914 4.481879 3.201313 2.059338 1.087939 21 C 1.548943 2.527491 3.110332 3.154494 4.426389 22 C 2.436068 3.537042 4.373383 4.606562 5.830956 23 O 3.226590 4.583677 5.489630 5.617246 6.889717 24 H 2.968480 4.416008 5.450742 5.677812 6.998541 25 H 3.351076 4.224472 4.855789 4.970958 6.069353 26 H 2.195163 2.550348 2.690048 2.567153 3.694302 27 H 2.203267 3.264863 3.666654 3.374351 4.618580 28 H 1.093358 2.092939 3.038786 3.443357 4.734807 29 H 3.214365 4.126367 5.332556 6.020276 7.237204 30 H 2.958841 2.781226 3.374612 4.112815 5.000377 31 H 4.057633 4.322236 5.100403 5.763273 6.700479 32 O 4.831648 3.928712 4.205125 5.273751 5.706110 33 H 4.499530 3.398889 3.628510 4.806665 5.214954 34 O 5.944556 5.580112 6.143660 7.074223 7.679606 35 H 6.802712 6.438403 7.032331 8.004866 8.586924 36 O 5.906916 5.348202 6.115191 7.345803 7.987461 11 12 13 14 15 11 N 0.000000 12 C 1.345167 0.000000 13 N 2.324422 1.355151 0.000000 14 H 3.231188 2.049995 1.008926 0.000000 15 H 2.498840 2.033504 1.009542 1.737949 0.000000 16 C 2.372432 1.411424 2.424789 2.637772 3.315315 17 N 3.718769 2.563998 3.082853 2.814341 4.078263 18 C 4.438673 3.528612 4.302596 4.121827 5.276792 19 H 5.514300 4.559728 5.214367 4.893996 6.206864 20 H 2.056869 3.267755 4.380266 5.263799 4.477382 21 C 5.408740 5.394886 6.643616 6.956090 7.408857 22 C 6.713973 6.559380 7.707399 7.914612 8.534597 23 O 7.876549 7.783423 8.972227 9.172185 9.792520 24 H 7.961920 7.798763 8.979136 9.117790 9.822952 25 H 6.936421 6.857247 7.971462 8.236922 8.757477 26 H 4.654949 4.743175 5.988036 6.400225 6.697577 27 H 5.764324 5.949484 7.261305 7.651679 7.951535 28 H 5.564820 5.337520 6.520144 6.657402 7.323603 29 H 7.861798 7.347674 8.286097 8.225903 9.230053 30 H 5.369099 4.845541 5.700363 5.778642 6.585963 31 H 7.119108 6.599955 7.379618 7.383316 8.268299 32 O 5.423111 4.424492 4.640522 4.363423 5.548854 33 H 4.856899 3.738432 3.941754 3.585550 4.903290 34 O 7.611137 6.767710 7.052328 6.802887 7.918400 35 H 8.451255 7.547275 7.718489 7.385367 8.572442 36 O 7.747385 6.607512 6.703800 6.132712 7.650308 16 17 18 19 20 16 C 0.000000 17 N 1.386670 0.000000 18 C 2.131128 1.317667 0.000000 19 H 3.184176 2.132369 1.079251 0.000000 20 H 3.749966 5.113392 5.390559 6.433633 0.000000 21 C 4.355697 4.661914 3.722071 4.089334 4.921040 22 C 5.433728 5.455938 4.400904 4.446961 6.346038 23 O 6.633658 6.626534 5.468344 5.384351 7.308963 24 H 6.578484 6.475002 5.239280 5.060230 7.473409 25 H 5.856432 5.968064 5.056769 5.172308 6.505273 26 H 3.882952 4.409037 3.733885 4.309540 4.168389 27 H 5.023235 5.474364 4.559355 4.956304 4.913243 28 H 4.140453 4.181898 3.079815 3.288465 5.378442 29 H 6.036338 5.531957 4.358622 3.880547 7.959964 30 H 3.781025 3.590376 2.981464 3.188483 5.801232 31 H 5.528914 5.161563 4.426122 4.270230 7.423988 32 O 3.634647 2.950066 3.181260 3.321959 6.677801 33 H 2.878881 2.029324 2.469438 2.728384 6.247068 34 O 5.914243 5.229887 5.033616 4.804476 8.544870 35 H 6.718227 5.936101 5.781924 5.453312 9.468388 36 O 5.604271 4.433981 4.280151 3.695549 9.012669 21 22 23 24 25 21 C 0.000000 22 C 1.547334 0.000000 23 O 2.473960 1.419185 0.000000 24 H 2.666562 1.944797 0.971823 0.000000 25 H 2.203478 1.093292 2.009257 2.813023 0.000000 26 H 1.090967 2.204645 3.346305 3.695204 2.411448 27 H 1.091886 2.182109 2.546415 2.688697 2.769779 28 H 2.220883 3.171131 3.577756 3.087954 4.163896 29 H 3.339522 2.192732 2.553344 2.526408 2.760013 30 H 2.882371 2.776057 4.152755 4.453827 2.822477 31 H 3.775701 2.860707 3.943373 4.382340 2.611485 32 O 5.277742 5.365153 6.685621 6.832004 5.444253 33 H 5.169023 5.483760 6.778970 6.813557 5.725124 34 O 6.073021 5.508031 6.648926 6.950030 5.314382 35 H 6.991460 6.357013 7.425330 7.699179 6.167381 36 O 6.663380 6.343135 7.364758 7.316857 6.592515 26 27 28 29 30 26 H 0.000000 27 H 1.758399 0.000000 28 H 2.973670 2.389527 0.000000 29 H 3.999033 4.096187 3.890627 0.000000 30 H 2.593053 3.961299 4.048890 3.077844 0.000000 31 H 3.754464 4.764716 5.088028 2.451961 1.775705 32 O 4.873158 6.336887 5.773832 5.029102 2.645929 33 H 4.806899 6.182007 5.332940 5.211803 2.921828 34 O 5.820923 7.148604 6.968764 4.681685 3.260877 35 H 6.778884 8.066188 7.798666 5.322180 4.209341 36 O 6.642956 7.726067 6.698399 5.037659 4.218465 31 32 33 34 35 31 H 0.000000 32 O 3.558442 0.000000 33 H 4.129530 0.986272 0.000000 34 O 2.770410 2.462399 3.375231 0.000000 35 H 3.576388 3.149087 4.021974 0.970898 0.000000 36 O 4.270210 2.649747 2.916333 2.622320 2.613508 36 36 O 0.000000 Stoichiometry C10H14N5O6P Framework group C1[X(C10H14N5O6P)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.204665 -2.235950 0.130782 2 8 0 2.377224 -0.671941 -0.257116 3 6 0 2.029979 0.377370 0.657076 4 6 0 2.116046 1.712907 -0.082372 5 8 0 1.297609 1.777099 -1.273451 6 6 0 -0.023094 2.134680 -0.909851 7 7 0 -0.843032 0.904070 -0.866335 8 6 0 -2.051628 0.684163 -0.222605 9 7 0 -2.804615 1.558450 0.458948 10 6 0 -3.908403 0.977434 0.941949 11 7 0 -4.310950 -0.296571 0.821133 12 6 0 -3.530055 -1.151605 0.136594 13 7 0 -3.912572 -2.447737 0.035820 14 1 0 -3.438690 -3.057135 -0.613798 15 1 0 -4.843939 -2.690171 0.340708 16 6 0 -2.331477 -0.669893 -0.432161 17 7 0 -1.341283 -1.272337 -1.193364 18 6 0 -0.496074 -0.294034 -1.447905 19 1 0 0.421312 -0.391118 -2.008047 20 1 0 -4.576663 1.624640 1.506009 21 6 0 0.073119 2.850532 0.460377 22 6 0 1.593336 2.898892 0.744706 23 8 0 2.193561 4.119164 0.338807 24 1 0 2.116869 4.172640 -0.628508 25 1 0 1.813025 2.806589 1.811714 26 1 0 -0.473514 2.306124 1.231753 27 1 0 -0.338382 3.861184 0.422127 28 1 0 -0.417316 2.774077 -1.704328 29 1 0 3.142890 1.873436 -0.419509 30 1 0 1.029571 0.199692 1.065613 31 1 0 2.743559 0.387837 1.489847 32 8 0 0.688985 -2.388312 0.632972 33 1 0 0.024019 -2.289020 -0.088619 34 8 0 2.975689 -2.372254 1.546282 35 1 0 3.643962 -3.073334 1.478908 36 8 0 2.684431 -3.115007 -0.951727 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3141829 0.2374275 0.1528645 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 696 primitive gaussians, 362 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2163.6354724495 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 7.53D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-13362/484768/Gau-2426.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000092 0.000095 -0.000400 Ang= -0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1456.02989462 A.U. after 8 cycles NFock= 8 Conv=0.91D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000160404 0.000003576 0.000175455 2 8 0.000058346 -0.000024768 0.000022689 3 6 -0.000269964 0.000056535 -0.000057330 4 6 0.000036536 -0.000069994 -0.000070119 5 8 0.000139203 -0.000164718 -0.000039464 6 6 0.000005973 0.000202217 -0.000106927 7 7 -0.000059126 -0.000060032 0.000048702 8 6 0.000019302 0.000027761 -0.000095060 9 7 -0.000004873 -0.000022842 0.000011997 10 6 -0.000095002 -0.000085962 0.000060118 11 7 0.000046294 -0.000004470 0.000013332 12 6 -0.000079903 0.000014001 -0.000028436 13 7 0.000026109 0.000041833 -0.000032345 14 1 -0.000017113 -0.000021221 0.000015724 15 1 0.000006470 -0.000011707 0.000013439 16 6 0.000080334 0.000006177 0.000069314 17 7 -0.000008621 0.000091649 -0.000179421 18 6 -0.000039259 -0.000102584 0.000057506 19 1 0.000026210 0.000016839 0.000020809 20 1 0.000040379 0.000027985 -0.000030781 21 6 -0.000013939 0.000105855 0.000283905 22 6 0.000031378 0.000052604 0.000149660 23 8 -0.000039625 -0.000079940 -0.000165238 24 1 0.000004448 0.000022068 0.000007450 25 1 0.000013436 -0.000009680 0.000005776 26 1 -0.000005895 0.000085243 -0.000088586 27 1 0.000046481 -0.000093794 -0.000056130 28 1 -0.000036195 0.000032016 0.000007683 29 1 0.000021970 0.000031601 0.000025812 30 1 -0.000009773 -0.000029400 -0.000000593 31 1 0.000022552 0.000016591 0.000019443 32 8 0.000169255 -0.000040740 -0.000127043 33 1 -0.000049738 0.000041559 0.000096381 34 8 0.000195601 -0.000122700 -0.000027746 35 1 -0.000097643 0.000065626 0.000014806 36 8 -0.000003205 0.000002819 -0.000014781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283905 RMS 0.000080367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000249497 RMS 0.000064647 Search for a local minimum. Step number 24 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -3.21D-06 DEPred=-1.75D-06 R= 1.83D+00 TightC=F SS= 1.41D+00 RLast= 3.81D-02 DXNew= 1.3130D+00 1.1431D-01 Trust test= 1.83D+00 RLast= 3.81D-02 DXMaxT set to 7.81D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 -1 1 -1 ITU= 1 1 1 0 Eigenvalues --- 0.00075 0.00317 0.00354 0.00476 0.00662 Eigenvalues --- 0.00820 0.01424 0.01553 0.01980 0.02008 Eigenvalues --- 0.02063 0.02153 0.02193 0.02228 0.02311 Eigenvalues --- 0.02451 0.02487 0.02722 0.03107 0.03340 Eigenvalues --- 0.03907 0.04192 0.04227 0.04829 0.04908 Eigenvalues --- 0.05419 0.05510 0.05947 0.06042 0.06417 Eigenvalues --- 0.06732 0.06886 0.07581 0.08416 0.08851 Eigenvalues --- 0.10629 0.11193 0.12307 0.13273 0.13489 Eigenvalues --- 0.14704 0.15364 0.15692 0.15992 0.15998 Eigenvalues --- 0.16010 0.16044 0.16079 0.16829 0.18242 Eigenvalues --- 0.19671 0.20963 0.21694 0.22444 0.22786 Eigenvalues --- 0.23189 0.24820 0.24970 0.24987 0.25099 Eigenvalues --- 0.25344 0.26088 0.27459 0.28154 0.29539 Eigenvalues --- 0.29969 0.34097 0.34167 0.34205 0.34243 Eigenvalues --- 0.34344 0.34367 0.34651 0.34991 0.35038 Eigenvalues --- 0.36350 0.37242 0.38360 0.39032 0.39713 Eigenvalues --- 0.42771 0.43326 0.44828 0.45284 0.45908 Eigenvalues --- 0.46011 0.46983 0.47790 0.49072 0.50301 Eigenvalues --- 0.52659 0.52972 0.53049 0.53125 0.53327 Eigenvalues --- 0.54457 0.56632 0.57223 0.60686 0.85191 Eigenvalues --- 0.89038 1.11309 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-6.60126360D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.34119 0.76337 -2.00000 0.66470 0.23075 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00486819 RMS(Int)= 0.00009252 Iteration 2 RMS(Cart)= 0.00009370 RMS(Int)= 0.00000258 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.06250 -0.00009 0.00070 0.00060 0.00130 3.06380 R2 3.03105 0.00005 -0.00056 -0.00047 -0.00103 3.03002 R3 3.05686 0.00005 0.00002 0.00021 0.00023 3.05709 R4 2.78678 0.00001 -0.00003 -0.00000 -0.00003 2.78675 R5 2.71054 -0.00017 -0.00012 -0.00008 -0.00020 2.71034 R6 2.88940 -0.00013 0.00011 -0.00001 0.00010 2.88950 R7 2.06948 0.00002 0.00003 0.00005 0.00008 2.06956 R8 2.07252 0.00002 0.00002 -0.00001 0.00001 2.07253 R9 2.73366 -0.00015 0.00020 -0.00009 0.00012 2.73378 R10 2.90542 0.00004 -0.00010 0.00006 -0.00004 2.90538 R11 2.06477 0.00002 -0.00004 0.00001 -0.00003 2.06474 R12 2.67537 -0.00025 -0.00010 -0.00023 -0.00033 2.67503 R13 2.79564 0.00010 0.00017 0.00014 0.00031 2.79595 R14 2.92708 0.00007 -0.00002 0.00001 -0.00001 2.92707 R15 2.06615 0.00002 -0.00001 -0.00000 -0.00002 2.06613 R16 2.62083 0.00002 0.00010 0.00007 0.00017 2.62100 R17 2.60073 0.00001 -0.00014 0.00002 -0.00012 2.60061 R18 2.53243 0.00002 -0.00002 -0.00000 -0.00002 2.53241 R19 2.64271 0.00002 -0.00006 -0.00008 -0.00015 2.64256 R20 2.52773 0.00002 -0.00000 0.00001 0.00001 2.52774 R21 2.53514 -0.00001 -0.00000 -0.00003 -0.00003 2.53511 R22 2.05591 0.00000 -0.00000 0.00000 -0.00000 2.05590 R23 2.54200 0.00003 -0.00001 0.00006 0.00006 2.54205 R24 2.56086 -0.00001 -0.00018 -0.00034 -0.00052 2.56034 R25 2.66721 -0.00002 0.00005 0.00004 0.00008 2.66729 R26 1.90659 0.00000 -0.00006 -0.00010 -0.00016 1.90643 R27 1.90776 0.00001 -0.00006 -0.00008 -0.00014 1.90762 R28 2.62043 0.00006 0.00005 0.00009 0.00015 2.62057 R29 2.49003 -0.00001 0.00009 0.00001 0.00010 2.49013 R30 2.03949 -0.00001 0.00001 -0.00003 -0.00002 2.03947 R31 2.92404 0.00001 0.00002 0.00013 0.00014 2.92418 R32 2.06163 -0.00000 -0.00005 -0.00003 -0.00008 2.06155 R33 2.06336 -0.00003 0.00004 0.00004 0.00008 2.06344 R34 2.68187 -0.00015 0.00015 -0.00016 -0.00000 2.68187 R35 2.06602 0.00001 -0.00000 0.00002 0.00002 2.06604 R36 1.83648 -0.00001 0.00000 0.00000 0.00001 1.83648 R37 1.86378 0.00004 0.00019 0.00012 0.00031 1.86410 R38 1.83473 0.00005 -0.00001 0.00003 0.00002 1.83475 A1 1.84131 -0.00001 -0.00004 -0.00015 -0.00019 1.84112 A2 1.81318 0.00008 0.00086 0.00200 0.00287 1.81604 A3 1.94436 -0.00004 -0.00085 -0.00113 -0.00198 1.94238 A4 1.74003 -0.00011 -0.00060 -0.00149 -0.00209 1.73794 A5 2.07217 0.00006 0.00092 0.00138 0.00230 2.07447 A6 2.02310 0.00002 -0.00022 -0.00045 -0.00066 2.02244 A7 2.12666 -0.00009 -0.00053 -0.00001 -0.00053 2.12612 A8 1.89350 0.00000 0.00021 0.00013 0.00034 1.89384 A9 1.91796 -0.00005 0.00027 0.00004 0.00031 1.91827 A10 1.91073 0.00006 0.00004 0.00010 0.00014 1.91087 A11 1.95363 -0.00006 -0.00022 -0.00011 -0.00033 1.95330 A12 1.89891 0.00004 -0.00015 -0.00007 -0.00021 1.89870 A13 1.88878 0.00001 -0.00016 -0.00009 -0.00025 1.88853 A14 1.98789 -0.00019 0.00008 0.00005 0.00012 1.98801 A15 1.97630 0.00011 -0.00021 -0.00003 -0.00024 1.97607 A16 1.90758 0.00005 0.00015 0.00005 0.00020 1.90778 A17 1.78887 0.00004 0.00007 0.00018 0.00025 1.78911 A18 1.84536 0.00003 -0.00011 -0.00001 -0.00012 1.84524 A19 1.95213 -0.00007 0.00002 -0.00024 -0.00022 1.95192 A20 1.90449 0.00001 0.00000 0.00003 0.00003 1.90452 A21 1.89071 -0.00018 0.00010 0.00000 0.00010 1.89082 A22 1.86082 0.00004 0.00008 0.00007 0.00015 1.86098 A23 1.87281 0.00000 0.00008 0.00001 0.00008 1.87289 A24 1.97452 0.00012 -0.00016 -0.00015 -0.00030 1.97421 A25 1.88388 0.00003 -0.00006 -0.00003 -0.00009 1.88379 A26 1.97679 -0.00003 -0.00002 0.00010 0.00008 1.97687 A27 2.25047 0.00023 -0.00012 0.00004 -0.00008 2.25039 A28 2.17975 -0.00020 -0.00005 -0.00004 -0.00010 2.17965 A29 1.85230 -0.00003 0.00007 -0.00002 0.00005 1.85235 A30 2.24243 0.00003 -0.00006 -0.00004 -0.00009 2.24234 A31 1.83212 -0.00001 0.00001 0.00002 0.00002 1.83215 A32 2.20863 -0.00002 0.00005 0.00002 0.00007 2.20870 A33 1.94328 0.00001 -0.00001 -0.00001 -0.00003 1.94325 A34 2.24925 0.00000 -0.00001 0.00002 0.00001 2.24926 A35 2.02159 -0.00000 0.00001 -0.00001 -0.00000 2.02159 A36 2.01233 -0.00000 0.00000 0.00000 0.00000 2.01233 A37 2.06607 -0.00000 0.00001 -0.00001 -0.00000 2.06607 A38 2.07365 -0.00002 0.00002 -0.00000 0.00002 2.07367 A39 2.07271 -0.00000 -0.00001 -0.00003 -0.00004 2.07267 A40 2.13669 0.00002 -0.00001 0.00004 0.00003 2.13672 A41 2.08633 0.00001 0.00050 0.00096 0.00143 2.08777 A42 2.05741 -0.00002 0.00045 0.00081 0.00124 2.05866 A43 2.07456 0.00000 0.00048 0.00092 0.00138 2.07594 A44 2.02641 0.00002 -0.00003 0.00002 -0.00001 2.02640 A45 1.93909 0.00004 -0.00005 0.00002 -0.00003 1.93906 A46 2.31764 -0.00005 0.00007 -0.00004 0.00004 2.31768 A47 1.81473 -0.00008 0.00006 -0.00003 0.00002 1.81476 A48 1.98559 0.00008 -0.00006 0.00002 -0.00004 1.98556 A49 2.10822 -0.00008 0.00027 0.00001 0.00027 2.10850 A50 2.18795 -0.00001 -0.00019 -0.00005 -0.00024 2.18771 A51 1.81113 -0.00004 0.00001 0.00007 0.00008 1.81121 A52 1.94307 0.00002 0.00020 0.00003 0.00023 1.94330 A53 1.95344 0.00002 -0.00010 -0.00003 -0.00013 1.95331 A54 1.95837 -0.00010 0.00034 0.00009 0.00043 1.95880 A55 1.92599 0.00011 -0.00033 -0.00011 -0.00044 1.92555 A56 1.87321 -0.00001 -0.00012 -0.00005 -0.00017 1.87304 A57 1.78346 -0.00007 0.00014 0.00007 0.00022 1.78367 A58 1.94509 -0.00004 0.00013 0.00011 0.00024 1.94534 A59 1.97313 0.00005 -0.00005 -0.00017 -0.00022 1.97292 A60 1.97126 0.00012 -0.00009 0.00010 0.00001 1.97126 A61 1.95424 -0.00004 0.00001 -0.00010 -0.00010 1.95415 A62 1.84081 -0.00001 -0.00014 -0.00001 -0.00014 1.84066 A63 1.87404 0.00004 -0.00006 0.00009 0.00003 1.87407 A64 1.98065 -0.00014 0.00053 -0.00018 0.00035 1.98101 A65 1.90519 -0.00012 -0.00020 -0.00096 -0.00116 1.90404 D1 0.91393 -0.00006 0.00205 0.00185 0.00390 0.91783 D2 -0.90811 0.00004 0.00241 0.00282 0.00524 -0.90287 D3 -3.09820 -0.00001 0.00260 0.00272 0.00532 -3.09288 D4 1.21608 -0.00006 -0.00305 -0.00425 -0.00730 1.20878 D5 3.09164 -0.00002 -0.00234 -0.00266 -0.00500 3.08664 D6 -0.97818 -0.00005 -0.00254 -0.00359 -0.00613 -0.98431 D7 -2.18464 0.00003 0.01248 0.02610 0.03858 -2.14607 D8 2.20042 0.00005 0.01249 0.02620 0.03870 2.23911 D9 -0.04568 0.00006 0.01191 0.02586 0.03777 -0.00791 D10 -2.99855 0.00015 -0.00147 -0.00154 -0.00301 -3.00156 D11 -0.85748 0.00004 -0.00144 -0.00156 -0.00300 -0.86049 D12 1.21469 0.00006 -0.00144 -0.00159 -0.00304 1.21165 D13 0.97884 -0.00011 -0.00001 -0.00075 -0.00076 0.97808 D14 3.01387 -0.00011 -0.00002 -0.00051 -0.00052 3.01334 D15 -1.08050 -0.00007 -0.00002 -0.00080 -0.00082 -1.08133 D16 -1.14045 -0.00001 -0.00035 -0.00083 -0.00118 -1.14163 D17 0.89458 -0.00001 -0.00036 -0.00058 -0.00094 0.89364 D18 3.08339 0.00003 -0.00036 -0.00087 -0.00124 3.08215 D19 3.05625 -0.00001 0.00008 -0.00060 -0.00052 3.05573 D20 -1.19191 -0.00001 0.00007 -0.00036 -0.00028 -1.19219 D21 0.99690 0.00003 0.00007 -0.00065 -0.00058 0.99632 D22 1.46783 -0.00001 0.00011 0.00024 0.00035 1.46818 D23 -0.67355 -0.00007 0.00028 0.00013 0.00041 -0.67314 D24 -2.72059 -0.00003 0.00026 0.00033 0.00059 -2.72000 D25 -1.48497 0.00015 -0.00045 -0.00088 -0.00132 -1.48629 D26 2.68838 0.00008 -0.00049 -0.00109 -0.00158 2.68680 D27 0.61851 0.00009 -0.00037 -0.00104 -0.00141 0.61710 D28 0.66423 0.00001 -0.00042 -0.00072 -0.00114 0.66308 D29 -1.44561 -0.00006 -0.00047 -0.00093 -0.00139 -1.44700 D30 2.76770 -0.00005 -0.00035 -0.00088 -0.00123 2.76647 D31 2.63354 0.00005 -0.00051 -0.00074 -0.00124 2.63230 D32 0.52370 -0.00003 -0.00055 -0.00095 -0.00149 0.52221 D33 -1.54617 -0.00002 -0.00043 -0.00090 -0.00133 -1.54750 D34 -1.73819 0.00001 0.00009 0.00060 0.00069 -1.73750 D35 0.39209 0.00007 0.00000 0.00047 0.00047 0.39256 D36 2.51520 0.00006 0.00007 0.00063 0.00070 2.51589 D37 2.79510 0.00004 -0.00160 0.00043 -0.00117 2.79393 D38 -0.30163 0.00008 0.00161 0.00124 0.00285 -0.29878 D39 0.73601 0.00004 -0.00167 0.00043 -0.00125 0.73476 D40 -2.36072 0.00007 0.00153 0.00124 0.00277 -2.35795 D41 -1.46547 -0.00003 -0.00149 0.00042 -0.00107 -1.46654 D42 1.72099 0.00000 0.00172 0.00124 0.00295 1.72394 D43 0.05062 -0.00004 -0.00030 -0.00088 -0.00118 0.04944 D44 -2.05936 0.00009 -0.00082 -0.00105 -0.00187 -2.06123 D45 2.12734 0.00008 -0.00073 -0.00099 -0.00172 2.12562 D46 2.12706 -0.00017 -0.00021 -0.00091 -0.00113 2.12594 D47 0.01708 -0.00004 -0.00073 -0.00108 -0.00182 0.01527 D48 -2.07940 -0.00005 -0.00065 -0.00102 -0.00167 -2.08107 D49 -2.00513 -0.00006 -0.00044 -0.00099 -0.00143 -2.00655 D50 2.16808 0.00007 -0.00095 -0.00116 -0.00211 2.16597 D51 0.07159 0.00006 -0.00087 -0.00110 -0.00197 0.06963 D52 0.06814 0.00007 0.00254 0.00069 0.00323 0.07137 D53 -3.07169 0.00006 0.00213 0.00032 0.00245 -3.06924 D54 -3.11175 0.00003 -0.00021 -0.00000 -0.00021 -3.11196 D55 0.03160 0.00003 -0.00061 -0.00038 -0.00099 0.03061 D56 3.06132 -0.00008 -0.00191 -0.00057 -0.00247 3.05884 D57 -0.02598 -0.00001 -0.00223 -0.00017 -0.00241 -0.02838 D58 -0.04396 -0.00006 0.00070 0.00009 0.00079 -0.04317 D59 -3.13125 0.00001 0.00037 0.00048 0.00085 -3.13040 D60 -3.14123 -0.00002 -0.00035 -0.00053 -0.00089 3.14107 D61 -0.00175 -0.00001 0.00013 -0.00008 0.00005 -0.00170 D62 3.13966 0.00000 0.00032 0.00023 0.00055 3.14021 D63 -0.01198 0.00001 0.00038 0.00055 0.00093 -0.01105 D64 -0.00022 -0.00000 -0.00008 -0.00013 -0.00021 -0.00043 D65 3.13133 0.00000 -0.00001 0.00018 0.00017 3.13150 D66 -0.00216 0.00003 0.00002 0.00053 0.00055 -0.00161 D67 -3.13718 -0.00005 -0.00036 -0.00099 -0.00135 -3.13853 D68 0.00791 -0.00003 -0.00022 -0.00071 -0.00094 0.00698 D69 -3.14022 0.00005 0.00016 0.00080 0.00096 -3.13926 D70 3.11485 0.00001 0.00047 0.00073 0.00120 3.11604 D71 -0.00932 0.00001 0.00027 0.00040 0.00067 -0.00865 D72 2.93848 -0.00003 0.00206 0.00387 0.00594 2.94442 D73 0.18005 0.00001 -0.00211 -0.00393 -0.00604 0.17401 D74 -0.22122 -0.00003 0.00228 0.00421 0.00649 -0.21472 D75 -2.97965 0.00000 -0.00189 -0.00359 -0.00549 -2.98514 D76 0.00592 0.00000 -0.00013 -0.00003 -0.00017 0.00575 D77 -3.12290 -0.00000 -0.00021 -0.00043 -0.00065 -3.12354 D78 -3.11758 0.00001 -0.00035 -0.00037 -0.00072 -3.11830 D79 0.03679 0.00000 -0.00043 -0.00077 -0.00120 0.03559 D80 -0.01346 -0.00004 0.00003 -0.00049 -0.00046 -0.01392 D81 3.11584 -0.00004 0.00010 -0.00010 -0.00000 3.11584 D82 0.03541 0.00006 -0.00045 0.00024 -0.00021 0.03521 D83 3.11980 -0.00002 -0.00008 -0.00017 -0.00025 3.11955 D84 -0.43367 0.00005 0.00040 0.00097 0.00138 -0.43229 D85 1.65795 0.00001 0.00061 0.00120 0.00180 1.65975 D86 -2.55023 0.00005 0.00038 0.00118 0.00155 -2.54868 D87 1.66598 -0.00001 0.00083 0.00111 0.00193 1.66791 D88 -2.52559 -0.00005 0.00103 0.00133 0.00236 -2.52323 D89 -0.45058 -0.00001 0.00080 0.00131 0.00211 -0.44847 D90 -2.52913 -0.00001 0.00068 0.00102 0.00171 -2.52742 D91 -0.43751 -0.00005 0.00088 0.00125 0.00213 -0.43538 D92 1.63750 -0.00001 0.00065 0.00123 0.00188 1.63938 D93 0.86623 -0.00003 0.00164 0.00119 0.00283 0.86905 D94 -1.12981 0.00002 0.00143 0.00097 0.00240 -1.12741 D95 3.01369 -0.00000 0.00156 0.00105 0.00261 3.01630 Item Value Threshold Converged? Maximum Force 0.000249 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.041736 0.001800 NO RMS Displacement 0.004875 0.001200 NO Predicted change in Energy=-3.289422D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.306949 -0.978901 0.109358 2 8 0 0.239381 -0.439645 1.636847 3 6 0 1.397954 -0.414805 2.481932 4 6 0 0.957243 -0.046928 3.899133 5 8 0 -0.057778 -0.922427 4.443229 6 6 0 0.565436 -2.064461 5.001072 7 7 0 0.466533 -3.172079 4.025119 8 6 0 1.221460 -4.332800 3.944443 9 7 0 2.176531 -4.765942 4.778754 10 6 0 2.683516 -5.935403 4.373094 11 7 0 2.356979 -6.666631 3.296819 12 6 0 1.398638 -6.202060 2.475046 13 7 0 1.082861 -6.918581 1.369347 14 1 0 0.259036 -6.679217 0.838523 15 1 0 1.467484 -7.847791 1.281848 16 6 0 0.773613 -4.975307 2.785954 17 7 0 -0.235855 -4.249901 2.171276 18 6 0 -0.399936 -3.204447 2.956445 19 1 0 -1.097340 -2.398700 2.785688 20 1 0 3.465372 -6.356587 5.001515 21 6 0 2.027199 -1.661548 5.317485 22 6 0 2.087502 -0.163404 4.934859 23 8 0 1.869484 0.699212 6.040502 24 1 0 0.959237 0.552752 6.347819 25 1 0 3.065353 0.117359 4.534496 26 1 0 2.736980 -2.262169 4.746887 27 1 0 2.266420 -1.792917 6.374754 28 1 0 -0.006779 -2.346149 5.889123 29 1 0 0.514000 0.951712 3.891850 30 1 0 1.903597 -1.385732 2.450178 31 1 0 2.098081 0.348108 2.120525 32 8 0 0.982005 -2.430633 0.197247 33 1 0 0.406326 -3.106821 0.626691 34 8 0 1.532965 -0.151192 -0.545520 35 1 0 1.211032 0.329454 -1.325266 36 8 0 -0.996755 -0.839877 -0.565714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.621292 0.000000 3 C 2.671630 1.434251 0.000000 4 C 3.956495 2.405720 1.529058 0.000000 5 O 4.349559 2.863068 2.494699 1.446653 0.000000 6 C 5.017382 3.750246 3.124182 2.331999 1.415565 7 N 4.490955 3.636156 3.294166 3.165949 2.347478 8 C 5.176180 4.630996 4.185782 4.294247 3.676395 9 N 6.296053 5.686913 4.981362 4.952726 4.458399 10 C 6.956611 6.607889 5.975464 6.154575 5.713978 11 N 6.834676 6.783441 6.377232 6.792827 6.335707 12 C 5.836922 5.937330 5.787259 6.333128 5.819744 13 N 6.121226 6.539085 6.605773 7.323606 6.834009 14 H 5.746963 6.290467 6.575773 7.337717 6.799626 15 H 7.064222 7.517639 7.529563 8.244028 7.764111 16 C 4.832515 4.709361 4.613070 5.055869 4.456861 17 N 3.904559 3.876791 4.180167 4.698292 4.033059 18 C 3.682206 3.129567 3.352562 3.563779 2.745035 19 H 3.339251 2.635252 3.202280 3.315403 2.451023 20 H 7.926433 7.532477 6.776967 6.878789 6.500335 21 C 5.527193 4.270414 3.160804 2.400735 2.378603 22 C 5.207770 3.790612 2.560377 1.537459 2.328098 23 O 6.358935 4.831812 3.758563 2.444252 2.982504 24 H 6.456767 4.867885 4.009205 2.521048 2.614944 25 H 5.328455 4.085675 2.697487 2.207896 3.292936 26 H 5.390594 4.385424 3.214929 2.965374 3.114127 27 H 6.614934 5.328039 4.219893 3.300170 3.144907 28 H 5.947561 4.666604 4.160807 3.189955 2.029826 29 H 4.251751 2.663894 2.153280 1.092611 2.035521 30 H 2.862558 2.079953 1.095164 2.188025 2.834413 31 H 3.002317 2.075878 1.096736 2.149654 3.414226 32 O 1.603418 2.566704 3.075119 4.403024 4.624305 33 H 2.192157 2.856941 3.416459 4.513904 4.421870 34 O 1.617740 2.553290 3.041904 4.482997 5.292720 35 H 2.141799 3.210878 3.883763 5.244084 6.037601 36 O 1.474684 2.557244 3.899162 4.937787 5.096863 6 7 8 9 10 6 C 0.000000 7 N 1.479556 0.000000 8 C 2.586927 1.386974 0.000000 9 N 3.153261 2.456107 1.340093 0.000000 10 C 4.456996 3.559784 2.211264 1.337621 0.000000 11 N 5.224373 4.039319 2.674993 2.416880 1.341525 12 C 4.918817 3.528786 2.384251 2.823937 2.307511 13 N 6.084377 4.633494 3.651930 4.177801 3.542772 14 H 6.222272 4.743149 4.009822 4.781509 4.350236 15 H 6.934928 5.512687 4.416458 4.714752 3.832984 16 C 3.663757 2.209403 1.398385 2.446072 2.662429 17 N 3.664145 2.256497 2.296684 3.589546 4.026369 18 C 2.532195 1.376183 2.208675 3.520975 4.355766 19 H 2.790065 2.140093 3.234236 4.504928 5.415071 20 H 5.179959 4.481905 3.201290 2.059340 1.087937 21 C 1.548937 2.527369 3.109669 3.154329 4.425885 22 C 2.436203 3.536565 4.372049 4.606046 5.829819 23 O 3.227823 4.584423 5.489494 5.617313 6.889195 24 H 2.969614 4.417246 5.451018 5.677348 6.997773 25 H 3.350763 4.223001 4.853042 4.969537 6.066941 26 H 2.195291 2.550259 2.688537 2.565931 3.692591 27 H 2.203199 3.265344 3.667337 3.375527 4.619611 28 H 1.093350 2.093011 3.039265 3.443133 4.734847 29 H 3.214081 4.126217 5.331916 6.020148 7.236764 30 H 2.959460 2.781479 3.373921 4.113706 5.000538 31 H 4.057959 4.322169 5.099611 5.764186 6.700694 32 O 4.835736 3.932944 4.209163 5.279277 5.711064 33 H 4.499671 3.399587 3.629730 4.808943 5.217471 34 O 5.946544 5.581556 6.143504 7.075167 7.679428 35 H 6.794863 6.437517 7.036089 8.009639 8.595810 36 O 5.910089 5.353141 6.120662 7.351671 7.993785 11 12 13 14 15 11 N 0.000000 12 C 1.345197 0.000000 13 N 2.324221 1.354875 0.000000 14 H 3.231833 2.050507 1.008840 0.000000 15 H 2.499290 2.033935 1.009466 1.738520 0.000000 16 C 2.372469 1.411468 2.424608 2.638292 3.315864 17 N 3.718900 2.564131 3.082849 2.814734 4.078880 18 C 4.438824 3.528782 4.302600 4.122362 5.277517 19 H 5.514418 4.559819 5.214271 4.894286 6.207451 20 H 2.056854 3.267769 4.380050 5.264521 4.477853 21 C 5.407651 5.393589 6.641985 6.954459 7.407378 22 C 6.711762 6.556721 7.704193 7.910694 8.531044 23 O 7.875347 7.782142 8.970465 9.170351 9.790692 24 H 7.961267 7.798650 8.978936 9.118333 9.823009 25 H 6.932255 6.852323 7.965732 8.229768 8.750801 26 H 4.652567 4.740798 5.985488 6.397330 6.694572 27 H 5.764978 5.949901 7.261360 7.652149 7.952201 28 H 5.565425 5.338461 6.520953 6.659932 7.325879 29 H 7.860648 7.346181 8.284210 8.223071 9.227811 30 H 5.367517 4.842790 5.696860 5.772607 6.581291 31 H 7.117391 6.596939 7.375616 7.376240 8.262796 32 O 5.426009 4.425564 4.639576 4.357108 5.545959 33 H 4.858691 3.739198 3.941922 3.581701 4.902253 34 O 7.608778 6.764234 7.047472 6.793643 7.910828 35 H 8.462982 7.558984 7.733781 7.396604 8.586626 36 O 7.753564 6.613406 6.709687 6.135698 7.654856 16 17 18 19 20 16 C 0.000000 17 N 1.386747 0.000000 18 C 2.131251 1.317720 0.000000 19 H 3.184237 2.132276 1.079239 0.000000 20 H 3.749961 5.113458 5.390631 6.433746 0.000000 21 C 4.354438 4.660430 3.721026 4.088537 4.920524 22 C 5.431253 5.452965 4.398797 4.445076 6.344957 23 O 6.632736 6.625487 5.468110 5.384507 7.308259 24 H 6.578813 6.475896 5.240736 5.062544 7.472095 25 H 5.851899 5.962863 5.053006 5.168838 6.503084 26 H 3.880875 4.407108 3.732803 4.308938 4.166491 27 H 5.023502 5.474247 4.559245 4.956133 4.914301 28 H 4.141394 4.183196 3.080884 3.289892 5.378410 29 H 6.034896 5.529868 4.357054 3.878823 7.959471 30 H 3.778182 3.585875 2.978304 3.185010 5.801539 31 H 5.525917 5.156696 4.422612 4.265924 7.424454 32 O 3.635959 2.947831 3.181465 3.320349 6.682904 33 H 2.878985 2.026023 2.467254 2.724649 6.249625 34 O 5.911634 5.225812 5.032119 4.802784 8.544630 35 H 6.725619 5.940520 5.780720 5.447141 9.476990 36 O 5.609783 4.438282 4.284038 3.697559 9.018797 21 22 23 24 25 21 C 0.000000 22 C 1.547410 0.000000 23 O 2.474029 1.419184 0.000000 24 H 2.665569 1.944818 0.971826 0.000000 25 H 2.203485 1.093303 2.009156 2.813083 0.000000 26 H 1.090925 2.204987 3.346007 3.694203 2.411450 27 H 1.091926 2.181885 2.545582 2.685445 2.770198 28 H 2.220927 3.171909 3.580154 3.089857 4.164358 29 H 3.339362 2.192546 2.552998 2.527684 2.760170 30 H 2.883193 2.775166 4.151938 4.454340 2.820167 31 H 3.776810 2.860460 3.942302 4.382791 2.610769 32 O 5.282117 5.367254 6.687838 6.835981 5.444660 33 H 5.169100 5.481821 6.777615 6.813919 5.721599 34 O 6.074559 5.508376 6.649219 6.952900 5.312898 35 H 6.982576 6.340369 7.404378 7.680462 6.149821 36 O 6.665694 6.342441 7.363845 7.318624 6.590081 26 27 28 29 30 26 H 0.000000 27 H 1.758288 0.000000 28 H 2.973209 2.389423 0.000000 29 H 4.000220 4.094970 3.890526 0.000000 30 H 2.595677 3.962290 4.049479 3.077831 0.000000 31 H 3.757593 4.765584 5.088397 2.451783 1.775584 32 O 4.879297 6.341766 5.777740 5.030842 2.648933 33 H 4.808472 6.182760 5.333148 5.210043 2.920457 34 O 5.823696 7.150063 6.970887 4.684543 3.261236 35 H 6.776139 8.056588 7.790335 5.300128 4.204222 36 O 6.647362 7.728305 6.701778 5.036075 4.219669 31 32 33 34 35 31 H 0.000000 32 O 3.558936 0.000000 33 H 4.126755 0.986437 0.000000 34 O 2.770641 2.459900 3.373297 0.000000 35 H 3.558186 3.160471 4.033072 0.970910 0.000000 36 O 4.266756 2.651057 2.920531 2.621865 2.611240 36 36 O 0.000000 Stoichiometry C10H14N5O6P Framework group C1[X(C10H14N5O6P)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.210389 -2.232270 0.130514 2 8 0 2.376652 -0.667212 -0.258767 3 6 0 2.027499 0.380766 0.656061 4 6 0 2.111045 1.717262 -0.082058 5 8 0 1.293293 1.780927 -1.273709 6 6 0 -0.028194 2.135623 -0.910821 7 7 0 -0.845796 0.903237 -0.867990 8 6 0 -2.053760 0.680512 -0.223852 9 7 0 -2.809664 1.553690 0.455867 10 6 0 -3.912080 0.970234 0.939074 11 7 0 -4.310598 -0.305227 0.820460 12 6 0 -3.527003 -1.158983 0.137354 13 7 0 -3.906044 -2.455929 0.037632 14 1 0 -3.427604 -3.067094 -0.606830 15 1 0 -4.834845 -2.702554 0.346709 16 6 0 -2.329532 -0.674584 -0.431562 17 7 0 -1.336905 -1.275344 -1.191067 18 6 0 -0.494562 -0.294836 -1.446899 19 1 0 0.423532 -0.390387 -2.006121 20 1 0 -4.581909 1.616076 1.502833 21 6 0 0.065482 2.851118 0.459762 22 6 0 1.585328 2.901062 0.746205 23 8 0 2.184339 4.123039 0.343659 24 1 0 2.106896 4.179493 -0.623429 25 1 0 1.803636 2.807077 1.813360 26 1 0 -0.482061 2.306433 1.230237 27 1 0 -0.346596 3.861561 0.421037 28 1 0 -0.423383 2.774365 -1.705333 29 1 0 3.137687 1.880665 -0.418368 30 1 0 1.027385 0.201275 1.064643 31 1 0 2.740938 0.392053 1.488951 32 8 0 0.695070 -2.390573 0.630210 33 1 0 0.030206 -2.288403 -0.091300 34 8 0 2.976979 -2.367870 1.548624 35 1 0 3.671043 -3.042372 1.471234 36 8 0 2.698288 -3.107832 -0.951169 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3141487 0.2374097 0.1528402 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 696 primitive gaussians, 362 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2163.5922649260 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 7.52D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-13362/484768/Gau-2426.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000059 0.000111 -0.001166 Ang= -0.13 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1456.02989872 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000163308 0.000122423 0.000249467 2 8 0.000089531 -0.000009373 -0.000065500 3 6 -0.000250970 0.000056583 -0.000013944 4 6 -0.000004627 -0.000073366 -0.000073522 5 8 0.000159716 -0.000116640 -0.000060015 6 6 0.000016805 0.000084232 -0.000107813 7 7 0.000030450 0.000017386 -0.000016726 8 6 -0.000114859 0.000020946 -0.000016051 9 7 -0.000017445 -0.000053429 0.000048042 10 6 0.000033453 0.000008705 -0.000051513 11 7 0.000014508 -0.000039375 0.000056499 12 6 -0.000090673 0.000032483 -0.000022276 13 7 0.000067174 0.000049703 -0.000070650 14 1 -0.000033760 -0.000021339 0.000018157 15 1 -0.000007420 -0.000030849 0.000022676 16 6 0.000074923 0.000040899 -0.000003070 17 7 -0.000011777 0.000087249 -0.000132315 18 6 -0.000056604 -0.000182873 0.000076534 19 1 0.000032431 0.000021143 0.000053934 20 1 -0.000004701 -0.000005966 0.000005382 21 6 -0.000035336 0.000164170 0.000351220 22 6 0.000078745 0.000027000 0.000152854 23 8 -0.000054926 -0.000091345 -0.000162203 24 1 0.000003609 0.000036718 -0.000001613 25 1 0.000007528 -0.000005826 0.000008141 26 1 -0.000000632 0.000092840 -0.000115672 27 1 0.000042252 -0.000104988 -0.000070737 28 1 -0.000034910 0.000031485 0.000008452 29 1 0.000015628 0.000039434 0.000004129 30 1 -0.000019284 -0.000031572 -0.000021224 31 1 0.000031543 0.000007870 0.000014230 32 8 0.000145919 -0.000105626 -0.000140867 33 1 0.000012225 0.000028457 0.000078661 34 8 0.000177651 -0.000108608 0.000044370 35 1 -0.000088308 0.000038254 -0.000014230 36 8 -0.000044556 -0.000026805 -0.000032807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351220 RMS 0.000084746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000319888 RMS 0.000071943 Search for a local minimum. Step number 25 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= -4.10D-06 DEPred=-3.29D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 7.06D-02 DXNew= 1.3130D+00 2.1167D-01 Trust test= 1.25D+00 RLast= 7.06D-02 DXMaxT set to 7.81D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 -1 1 ITU= -1 1 1 1 0 Eigenvalues --- 0.00079 0.00274 0.00351 0.00487 0.00637 Eigenvalues --- 0.00839 0.01423 0.01536 0.01986 0.02011 Eigenvalues --- 0.02062 0.02153 0.02189 0.02246 0.02312 Eigenvalues --- 0.02453 0.02487 0.02697 0.03078 0.03350 Eigenvalues --- 0.03827 0.04206 0.04207 0.04828 0.04940 Eigenvalues --- 0.05373 0.05437 0.05950 0.06073 0.06433 Eigenvalues --- 0.06726 0.06886 0.07577 0.08400 0.08837 Eigenvalues --- 0.10653 0.11194 0.12343 0.13310 0.13493 Eigenvalues --- 0.14726 0.15269 0.15679 0.15986 0.15998 Eigenvalues --- 0.16004 0.16052 0.16063 0.16815 0.17762 Eigenvalues --- 0.19870 0.20403 0.21548 0.22373 0.22766 Eigenvalues --- 0.23190 0.24828 0.24973 0.24985 0.25107 Eigenvalues --- 0.25255 0.26130 0.27463 0.28176 0.29350 Eigenvalues --- 0.29952 0.34100 0.34176 0.34202 0.34243 Eigenvalues --- 0.34344 0.34382 0.34652 0.35011 0.35039 Eigenvalues --- 0.36357 0.37262 0.38435 0.39051 0.39673 Eigenvalues --- 0.42754 0.43199 0.44757 0.45289 0.45909 Eigenvalues --- 0.46019 0.46900 0.47788 0.49051 0.50343 Eigenvalues --- 0.52615 0.52931 0.53047 0.53120 0.53324 Eigenvalues --- 0.54455 0.56631 0.57224 0.60467 0.84373 Eigenvalues --- 0.88842 1.00005 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-3.49445123D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.92533 0.00170 -2.09343 3.00000 -1.79848 RFO-DIIS coefs: 0.96488 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00250936 RMS(Int)= 0.00001479 Iteration 2 RMS(Cart)= 0.00001086 RMS(Int)= 0.00001124 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.06380 -0.00015 -0.00118 0.00141 0.00023 3.06403 R2 3.03002 0.00013 0.00093 -0.00105 -0.00012 3.02990 R3 3.05709 0.00002 0.00016 0.00012 0.00028 3.05736 R4 2.78675 0.00005 0.00002 0.00001 0.00003 2.78678 R5 2.71034 -0.00017 -0.00020 -0.00025 -0.00045 2.70989 R6 2.88950 -0.00011 -0.00028 0.00009 -0.00020 2.88930 R7 2.06956 0.00002 0.00004 0.00004 0.00008 2.06964 R8 2.07253 0.00002 0.00000 0.00007 0.00007 2.07260 R9 2.73378 -0.00014 -0.00030 0.00015 -0.00015 2.73363 R10 2.90538 0.00005 0.00027 -0.00003 0.00024 2.90561 R11 2.06474 0.00003 0.00009 -0.00002 0.00007 2.06480 R12 2.67503 -0.00021 -0.00022 -0.00011 -0.00032 2.67471 R13 2.79595 0.00007 -0.00001 0.00026 0.00024 2.79620 R14 2.92707 0.00008 0.00024 -0.00005 0.00018 2.92725 R15 2.06613 0.00002 0.00008 -0.00003 0.00005 2.06619 R16 2.62100 -0.00002 -0.00012 0.00017 0.00004 2.62104 R17 2.60061 -0.00003 0.00009 -0.00021 -0.00012 2.60049 R18 2.53241 0.00004 -0.00003 0.00002 -0.00001 2.53240 R19 2.64256 0.00006 0.00006 -0.00013 -0.00006 2.64250 R20 2.52774 0.00002 0.00004 0.00001 0.00005 2.52779 R21 2.53511 -0.00001 0.00001 -0.00004 -0.00003 2.53509 R22 2.05590 0.00000 0.00000 -0.00000 0.00000 2.05591 R23 2.54205 0.00005 0.00003 0.00007 0.00010 2.54216 R24 2.56034 0.00002 0.00057 -0.00058 -0.00001 2.56033 R25 2.66729 -0.00001 -0.00018 0.00013 -0.00005 2.66724 R26 1.90643 0.00001 0.00018 -0.00016 0.00002 1.90645 R27 1.90762 0.00002 0.00019 -0.00015 0.00004 1.90766 R28 2.62057 0.00002 0.00016 0.00008 0.00024 2.62081 R29 2.49013 -0.00005 -0.00008 0.00010 0.00002 2.49015 R30 2.03947 -0.00001 -0.00002 -0.00000 -0.00002 2.03945 R31 2.92418 0.00000 -0.00034 0.00009 -0.00025 2.92393 R32 2.06155 0.00001 0.00015 -0.00005 0.00011 2.06165 R33 2.06344 -0.00005 -0.00021 0.00005 -0.00016 2.06328 R34 2.68187 -0.00015 -0.00059 0.00011 -0.00048 2.68139 R35 2.06604 0.00000 0.00004 -0.00001 0.00003 2.06607 R36 1.83648 -0.00001 -0.00002 -0.00001 -0.00002 1.83646 R37 1.86410 0.00001 0.00003 0.00029 0.00032 1.86441 R38 1.83475 0.00006 0.00010 0.00005 0.00014 1.83490 A1 1.84112 0.00005 0.00039 0.00027 0.00066 1.84179 A2 1.81604 0.00002 -0.00223 0.00306 0.00082 1.81686 A3 1.94238 -0.00002 0.00150 -0.00235 -0.00085 1.94152 A4 1.73794 -0.00016 0.00142 -0.00265 -0.00123 1.73671 A5 2.07447 0.00003 -0.00174 0.00250 0.00076 2.07523 A6 2.02244 0.00006 0.00049 -0.00055 -0.00007 2.02237 A7 2.12612 -0.00015 0.00067 -0.00053 0.00013 2.12626 A8 1.89384 0.00006 0.00002 0.00032 0.00034 1.89418 A9 1.91827 -0.00010 -0.00042 0.00031 -0.00011 1.91816 A10 1.91087 0.00006 0.00000 0.00021 0.00021 1.91108 A11 1.95330 -0.00004 0.00007 -0.00022 -0.00014 1.95316 A12 1.89870 0.00002 0.00010 -0.00024 -0.00014 1.89856 A13 1.88853 0.00001 0.00022 -0.00038 -0.00016 1.88837 A14 1.98801 -0.00012 -0.00051 0.00012 -0.00039 1.98762 A15 1.97607 0.00006 0.00107 -0.00017 0.00091 1.97697 A16 1.90778 0.00005 0.00010 0.00009 0.00019 1.90798 A17 1.78911 0.00003 -0.00051 0.00001 -0.00050 1.78862 A18 1.84524 0.00002 0.00022 -0.00001 0.00022 1.84546 A19 1.95192 -0.00004 -0.00050 -0.00004 -0.00054 1.95138 A20 1.90452 0.00003 0.00028 -0.00007 0.00021 1.90473 A21 1.89082 -0.00025 -0.00036 0.00006 -0.00030 1.89052 A22 1.86098 0.00001 0.00002 0.00000 0.00002 1.86100 A23 1.87289 0.00005 -0.00018 0.00024 0.00006 1.87295 A24 1.97421 0.00025 0.00020 -0.00018 0.00001 1.97423 A25 1.88379 -0.00001 0.00024 -0.00015 0.00010 1.88389 A26 1.97687 -0.00006 0.00004 0.00005 0.00009 1.97695 A27 2.25039 0.00032 0.00019 0.00021 0.00040 2.25079 A28 2.17965 -0.00028 -0.00009 -0.00042 -0.00051 2.17914 A29 1.85235 -0.00004 -0.00012 0.00011 -0.00001 1.85234 A30 2.24234 0.00005 -0.00002 0.00000 -0.00001 2.24233 A31 1.83215 -0.00002 0.00004 -0.00003 0.00001 1.83215 A32 2.20870 -0.00003 -0.00002 0.00002 0.00000 2.20870 A33 1.94325 0.00001 0.00000 -0.00004 -0.00003 1.94322 A34 2.24926 0.00001 -0.00005 0.00006 0.00001 2.24927 A35 2.02159 -0.00000 0.00002 -0.00003 -0.00000 2.02159 A36 2.01233 -0.00001 0.00003 -0.00004 -0.00001 2.01232 A37 2.06607 0.00000 0.00003 -0.00003 0.00001 2.06608 A38 2.07367 -0.00003 -0.00014 0.00004 -0.00010 2.07357 A39 2.07267 -0.00000 -0.00002 -0.00006 -0.00008 2.07259 A40 2.13672 0.00003 0.00015 0.00003 0.00018 2.13689 A41 2.08777 -0.00000 -0.00146 0.00152 0.00015 2.08791 A42 2.05866 -0.00002 -0.00168 0.00142 -0.00017 2.05848 A43 2.07594 0.00000 -0.00165 0.00156 -0.00000 2.07594 A44 2.02640 0.00002 0.00005 0.00003 0.00008 2.02648 A45 1.93906 0.00004 0.00004 -0.00006 -0.00002 1.93904 A46 2.31768 -0.00005 -0.00010 0.00003 -0.00007 2.31761 A47 1.81476 -0.00009 -0.00020 0.00010 -0.00010 1.81465 A48 1.98556 0.00012 0.00020 -0.00013 0.00007 1.98563 A49 2.10850 -0.00013 -0.00051 0.00022 -0.00029 2.10821 A50 2.18771 0.00000 0.00026 -0.00012 0.00013 2.18784 A51 1.81121 -0.00003 -0.00052 0.00010 -0.00042 1.81079 A52 1.94330 0.00003 -0.00093 0.00022 -0.00071 1.94259 A53 1.95331 0.00000 0.00116 -0.00019 0.00096 1.95427 A54 1.95880 -0.00012 -0.00227 0.00036 -0.00191 1.95690 A55 1.92555 0.00012 0.00227 -0.00034 0.00193 1.92748 A56 1.87304 -0.00000 0.00030 -0.00014 0.00015 1.87320 A57 1.78367 -0.00007 -0.00069 0.00021 -0.00048 1.78319 A58 1.94534 -0.00005 -0.00053 0.00014 -0.00040 1.94494 A59 1.97292 0.00004 0.00036 -0.00010 0.00026 1.97318 A60 1.97126 0.00012 0.00062 0.00000 0.00062 1.97188 A61 1.95415 -0.00003 -0.00021 -0.00006 -0.00027 1.95388 A62 1.84066 -0.00001 0.00044 -0.00018 0.00026 1.84092 A63 1.87407 0.00004 0.00031 -0.00001 0.00030 1.87437 A64 1.98101 -0.00004 -0.00146 0.00074 -0.00072 1.98028 A65 1.90404 -0.00012 0.00014 -0.00114 -0.00100 1.90304 D1 0.91783 -0.00013 -0.00274 0.00145 -0.00129 0.91654 D2 -0.90287 0.00002 -0.00363 0.00318 -0.00046 -0.90333 D3 -3.09288 -0.00006 -0.00363 0.00322 -0.00042 -3.09329 D4 1.20878 -0.00002 0.00340 -0.00626 -0.00286 1.20593 D5 3.08664 -0.00004 0.00160 -0.00383 -0.00223 3.08441 D6 -0.98431 -0.00007 0.00231 -0.00515 -0.00284 -0.98715 D7 -2.14607 0.00002 -0.03307 0.04661 0.01354 -2.13253 D8 2.23911 0.00001 -0.03335 0.04637 0.01301 2.25213 D9 -0.00791 0.00005 -0.03252 0.04554 0.01302 0.00511 D10 -3.00156 0.00010 0.00294 -0.00169 0.00125 -3.00031 D11 -0.86049 0.00003 0.00278 -0.00155 0.00123 -0.85926 D12 1.21165 0.00001 0.00280 -0.00170 0.00110 1.21275 D13 0.97808 -0.00011 -0.00024 0.00112 0.00088 0.97896 D14 3.01334 -0.00012 -0.00049 0.00110 0.00061 3.01395 D15 -1.08133 -0.00009 -0.00027 0.00099 0.00072 -1.08061 D16 -1.14163 -0.00001 0.00022 0.00065 0.00088 -1.14075 D17 0.89364 -0.00001 -0.00003 0.00063 0.00060 0.89424 D18 3.08215 0.00002 0.00019 0.00052 0.00072 3.08287 D19 3.05573 0.00000 -0.00017 0.00142 0.00125 3.05697 D20 -1.19219 -0.00001 -0.00042 0.00139 0.00097 -1.19122 D21 0.99632 0.00002 -0.00020 0.00129 0.00109 0.99741 D22 1.46818 -0.00006 0.00084 -0.00039 0.00046 1.46864 D23 -0.67314 -0.00009 0.00015 -0.00025 -0.00011 -0.67325 D24 -2.72000 -0.00007 0.00082 -0.00021 0.00061 -2.71939 D25 -1.48629 0.00013 0.00320 -0.00074 0.00245 -1.48384 D26 2.68680 0.00005 0.00314 -0.00094 0.00220 2.68900 D27 0.61710 0.00006 0.00270 -0.00073 0.00196 0.61906 D28 0.66308 0.00003 0.00283 -0.00068 0.00215 0.66523 D29 -1.44700 -0.00005 0.00277 -0.00088 0.00189 -1.44511 D30 2.76647 -0.00004 0.00233 -0.00067 0.00166 2.76813 D31 2.63230 0.00005 0.00262 -0.00070 0.00191 2.63421 D32 0.52221 -0.00003 0.00256 -0.00090 0.00166 0.52387 D33 -1.54750 -0.00002 0.00212 -0.00069 0.00142 -1.54608 D34 -1.73750 -0.00008 -0.00309 0.00127 -0.00182 -1.73932 D35 0.39256 0.00008 -0.00305 0.00109 -0.00196 0.39060 D36 2.51589 0.00004 -0.00310 0.00129 -0.00181 2.51408 D37 2.79393 0.00004 0.00122 -0.00302 -0.00181 2.79212 D38 -0.29878 0.00004 0.00182 -0.00003 0.00179 -0.29699 D39 0.73476 0.00004 0.00131 -0.00295 -0.00164 0.73311 D40 -2.35795 0.00005 0.00191 0.00004 0.00195 -2.35600 D41 -1.46654 -0.00005 0.00094 -0.00278 -0.00184 -1.46838 D42 1.72394 -0.00004 0.00154 0.00021 0.00175 1.72570 D43 0.04944 -0.00004 0.00476 -0.00146 0.00330 0.05274 D44 -2.06123 0.00011 0.00826 -0.00206 0.00619 -2.05503 D45 2.12562 0.00009 0.00773 -0.00190 0.00583 2.13144 D46 2.12594 -0.00020 0.00444 -0.00149 0.00295 2.12889 D47 0.01527 -0.00005 0.00794 -0.00210 0.00585 0.02112 D48 -2.08107 -0.00006 0.00741 -0.00193 0.00548 -2.07559 D49 -2.00655 -0.00006 0.00495 -0.00179 0.00316 -2.00339 D50 2.16597 0.00008 0.00845 -0.00240 0.00606 2.17202 D51 0.06963 0.00007 0.00792 -0.00223 0.00569 0.07532 D52 0.07137 0.00005 0.00151 0.00246 0.00397 0.07535 D53 -3.06924 0.00007 0.00122 0.00281 0.00403 -3.06521 D54 -3.11196 0.00004 0.00100 -0.00011 0.00089 -3.11107 D55 0.03061 0.00006 0.00071 0.00024 0.00094 0.03155 D56 3.05884 -0.00007 -0.00152 -0.00261 -0.00413 3.05472 D57 -0.02838 -0.00000 -0.00043 -0.00215 -0.00257 -0.03096 D58 -0.04317 -0.00008 -0.00104 -0.00019 -0.00123 -0.04440 D59 -3.13040 -0.00001 0.00005 0.00027 0.00032 -3.13008 D60 3.14107 0.00002 -0.00051 0.00055 0.00004 3.14111 D61 -0.00170 0.00000 -0.00016 0.00013 -0.00002 -0.00172 D62 3.14021 -0.00001 0.00047 -0.00026 0.00021 3.14043 D63 -0.01105 -0.00002 -0.00022 -0.00021 -0.00044 -0.01149 D64 -0.00043 0.00001 0.00018 0.00008 0.00027 -0.00016 D65 3.13150 -0.00000 -0.00051 0.00013 -0.00038 3.13111 D66 -0.00161 -0.00001 -0.00007 -0.00020 -0.00027 -0.00188 D67 -3.13853 0.00001 -0.00017 0.00014 -0.00003 -3.13856 D68 0.00698 0.00002 0.00025 0.00003 0.00028 0.00726 D69 -3.13926 -0.00001 0.00035 -0.00031 0.00004 -3.13922 D70 3.11604 -0.00001 -0.00095 0.00102 0.00008 3.11612 D71 -0.00865 -0.00001 -0.00021 0.00022 0.00001 -0.00864 D72 2.94442 -0.00004 -0.00740 0.00689 -0.00053 2.94389 D73 0.17401 0.00002 0.00617 -0.00663 -0.00044 0.17357 D74 -0.21472 -0.00003 -0.00817 0.00772 -0.00046 -0.21519 D75 -2.98514 0.00003 0.00540 -0.00580 -0.00038 -2.98551 D76 0.00575 -0.00000 0.00002 -0.00027 -0.00025 0.00550 D77 -3.12354 0.00001 0.00089 -0.00032 0.00057 -3.12297 D78 -3.11830 -0.00000 0.00079 -0.00110 -0.00031 -3.11861 D79 0.03559 0.00001 0.00166 -0.00115 0.00051 0.03610 D80 -0.01392 -0.00002 -0.00038 0.00011 -0.00027 -0.01419 D81 3.11584 -0.00003 -0.00122 0.00016 -0.00107 3.11477 D82 0.03521 0.00007 0.00088 0.00005 0.00093 0.03613 D83 3.11955 -0.00002 -0.00031 -0.00042 -0.00072 3.11883 D84 -0.43229 0.00003 -0.00449 0.00124 -0.00325 -0.43554 D85 1.65975 -0.00001 -0.00525 0.00153 -0.00371 1.65604 D86 -2.54868 0.00004 -0.00440 0.00126 -0.00313 -2.55181 D87 1.66791 -0.00002 -0.00711 0.00175 -0.00535 1.66256 D88 -2.52323 -0.00006 -0.00787 0.00205 -0.00582 -2.52905 D89 -0.44847 -0.00001 -0.00701 0.00178 -0.00524 -0.45371 D90 -2.52742 -0.00002 -0.00669 0.00158 -0.00510 -2.53253 D91 -0.43538 -0.00006 -0.00744 0.00188 -0.00557 -0.44095 D92 1.63938 -0.00001 -0.00659 0.00160 -0.00499 1.63439 D93 0.86905 -0.00004 -0.00368 0.00268 -0.00100 0.86806 D94 -1.12741 0.00001 -0.00285 0.00233 -0.00052 -1.12793 D95 3.01630 -0.00002 -0.00326 0.00252 -0.00074 3.01556 Item Value Threshold Converged? Maximum Force 0.000320 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.011849 0.001800 NO RMS Displacement 0.002510 0.001200 NO Predicted change in Energy=-4.344418D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.307723 -0.981747 0.109303 2 8 0 0.240348 -0.440099 1.636085 3 6 0 1.398336 -0.415624 2.481579 4 6 0 0.957707 -0.046813 3.898450 5 8 0 -0.057161 -0.922259 4.442707 6 6 0 0.565904 -2.063605 5.001688 7 7 0 0.465310 -3.172520 4.027184 8 6 0 1.220412 -4.333093 3.945651 9 7 0 2.174857 -4.767183 4.780175 10 6 0 2.682291 -5.936088 4.373395 11 7 0 2.356503 -6.666096 3.296084 12 6 0 1.398727 -6.200566 2.474105 13 7 0 1.083755 -6.915984 1.367468 14 1 0 0.260101 -6.676471 0.836429 15 1 0 1.468822 -7.844971 1.279306 16 6 0 0.773600 -4.974147 2.785997 17 7 0 -0.235891 -4.248240 2.171667 18 6 0 -0.401064 -3.204194 2.958496 19 1 0 -1.098256 -2.398137 2.788404 20 1 0 3.463711 -6.357991 5.001879 21 6 0 2.028317 -1.661021 5.315977 22 6 0 2.087148 -0.162445 4.935347 23 8 0 1.866283 0.699034 6.040989 24 1 0 0.955619 0.551767 6.346647 25 1 0 3.065176 0.119773 4.536398 26 1 0 2.736441 -2.259150 4.740617 27 1 0 2.271257 -1.795998 6.371857 28 1 0 -0.005622 -2.343681 5.890729 29 1 0 0.514488 0.951874 3.890730 30 1 0 1.903269 -1.386993 2.450492 31 1 0 2.099388 0.346508 2.120201 32 8 0 0.982335 -2.433547 0.198321 33 1 0 0.406990 -3.108173 0.631043 34 8 0 1.534650 -0.156821 -0.547739 35 1 0 1.209423 0.332094 -1.321045 36 8 0 -0.996171 -0.841852 -0.565256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.621415 0.000000 3 C 2.671633 1.434013 0.000000 4 C 3.956541 2.405737 1.528954 0.000000 5 O 4.349146 2.863235 2.494228 1.446575 0.000000 6 C 5.017221 3.750872 3.124057 2.331972 1.415394 7 N 4.491560 3.637869 3.295437 3.166871 2.347191 8 C 5.175141 4.631417 4.185896 4.294583 3.676009 9 N 6.295455 5.687819 4.982228 4.953866 4.458613 10 C 6.954607 6.607712 5.975202 6.154944 5.713833 11 N 6.831171 6.782091 6.375727 6.792230 6.334996 12 C 5.832551 5.935242 5.784947 6.331819 5.818550 13 N 6.115584 6.536098 6.602642 7.321698 6.832534 14 H 5.741155 6.287462 6.572693 7.335870 6.798297 15 H 7.058392 7.514557 7.526328 8.242113 7.762710 16 C 4.829180 4.707892 4.611192 5.054707 4.455630 17 N 3.901133 3.874995 4.178000 4.696641 4.031341 18 C 3.682329 3.130560 3.352821 3.563541 2.743789 19 H 3.340736 2.636970 3.202728 3.314802 2.449247 20 H 7.924743 7.532601 6.777123 6.879577 6.500491 21 C 5.525515 4.269554 3.159384 2.400262 2.378569 22 C 5.208485 3.791160 2.561160 1.537584 2.327675 23 O 6.359169 4.831611 3.759101 2.443823 2.980392 24 H 6.455687 4.866703 4.008815 2.520311 2.612176 25 H 5.330672 4.087165 2.699498 2.208201 3.292962 26 H 5.383261 4.379217 3.208172 2.961010 3.111309 27 H 6.613475 5.328282 4.219205 3.301939 3.147470 28 H 5.947935 4.667560 4.160625 3.189479 2.029744 29 H 4.252156 2.663863 2.153357 1.092648 2.035642 30 H 2.862020 2.079705 1.095208 2.187865 2.833405 31 H 3.003004 2.075848 1.096774 2.149490 3.413870 32 O 1.603355 2.567400 3.075440 4.403187 4.623781 33 H 2.191747 2.855958 3.414244 4.511226 4.418420 34 O 1.617887 2.554321 3.043407 4.484815 5.293800 35 H 2.141294 3.206245 3.880041 5.239281 6.033115 36 O 1.474700 2.556617 3.898530 4.937043 5.095871 6 7 8 9 10 6 C 0.000000 7 N 1.479685 0.000000 8 C 2.587310 1.386996 0.000000 9 N 3.153907 2.456114 1.340086 0.000000 10 C 4.457575 3.559800 2.211255 1.337647 0.000000 11 N 5.224773 4.039331 2.674985 2.416897 1.341510 12 C 4.919016 3.528794 2.384261 2.823991 2.307551 13 N 6.084513 4.633582 3.651989 4.177848 3.542755 14 H 6.222654 4.743490 4.010096 4.781715 4.350322 15 H 6.935097 5.512682 4.416377 4.714589 3.832718 16 C 3.663834 2.209400 1.398352 2.446038 2.662381 17 N 3.663948 2.256502 2.296744 3.589613 4.026441 18 C 2.531917 1.376119 2.208636 3.520912 4.355716 19 H 2.789259 2.139856 3.234114 4.504753 5.414964 20 H 5.180640 4.481926 3.201284 2.059361 1.087938 21 C 1.549033 2.527569 3.109739 3.155440 4.426324 22 C 2.435774 3.537749 4.373218 4.608186 5.831376 23 O 3.225416 4.583346 5.489071 5.618220 6.889963 24 H 2.966642 4.414818 5.449473 5.677288 6.997670 25 H 3.351119 4.225848 4.855940 4.973373 6.070143 26 H 2.194910 2.549758 2.689155 2.570442 3.695627 27 H 2.203907 3.264007 3.664369 3.372044 4.615533 28 H 1.093379 2.093215 3.040436 3.444006 4.736303 29 H 3.214030 4.126944 5.332188 6.021258 7.237152 30 H 2.958877 2.782407 3.373619 4.114228 4.999871 31 H 4.057485 4.323234 5.099366 5.764633 6.699827 32 O 4.835556 3.933648 4.208020 5.278385 5.708668 33 H 4.496544 3.397251 3.626114 4.805514 5.213377 34 O 5.947305 5.582818 6.142520 7.074742 7.676886 35 H 6.791940 6.437358 7.035779 8.009968 8.595703 36 O 5.909621 5.353359 6.119664 7.351005 7.992034 11 12 13 14 15 11 N 0.000000 12 C 1.345252 0.000000 13 N 2.324197 1.354871 0.000000 14 H 3.231859 2.050594 1.008848 0.000000 15 H 2.499023 2.033845 1.009488 1.738545 0.000000 16 C 2.372439 1.411441 2.424696 2.638636 3.315883 17 N 3.718985 2.564180 3.083028 2.815169 4.079072 18 C 4.438796 3.528757 4.302725 4.122743 5.277590 19 H 5.514397 4.559843 5.214515 4.894841 6.207677 20 H 2.056836 3.267810 4.380010 5.264553 4.477526 21 C 5.407259 5.392596 6.640599 6.953249 7.406010 22 C 6.712467 6.556717 7.703690 7.910231 8.530543 23 O 7.875275 7.781115 8.968982 9.168715 9.789362 24 H 7.960274 7.796597 8.976410 9.115573 9.820719 25 H 6.934596 6.853962 7.966808 8.230865 8.751808 26 H 4.653193 4.739337 5.982943 6.394346 6.692453 27 H 5.760685 5.945923 7.257294 7.648837 7.947832 28 H 5.567324 5.340513 6.523234 6.662554 7.328260 29 H 7.860032 7.344801 8.282156 8.221016 9.225767 30 H 5.365574 4.840001 5.693355 5.769209 6.577682 31 H 7.115154 6.593963 7.371696 7.372467 8.258634 32 O 5.422079 4.420747 4.633512 4.351001 5.539739 33 H 4.854056 3.734075 3.936973 3.577221 4.897447 34 O 7.604018 6.758467 7.039717 6.785738 7.902536 35 H 8.462171 7.557423 7.731658 7.394315 8.584492 36 O 7.750625 6.609770 6.704968 6.130719 7.649985 16 17 18 19 20 16 C 0.000000 17 N 1.386871 0.000000 18 C 2.131272 1.317730 0.000000 19 H 3.184285 2.132350 1.079229 0.000000 20 H 3.749914 5.113531 5.390578 6.433619 0.000000 21 C 4.353380 4.659079 3.720349 4.087472 4.921436 22 C 5.431168 5.452353 4.399020 4.444601 6.346979 23 O 6.631283 6.623164 5.466060 5.381475 7.309796 24 H 6.576251 6.472265 5.237117 5.057809 7.472863 25 H 5.853481 5.963935 5.055032 5.170060 6.506683 26 H 3.878723 4.403491 3.730014 4.305270 4.171052 27 H 5.020159 5.471825 4.557998 4.955534 4.910250 28 H 4.143175 4.184709 3.081371 3.289565 5.379685 29 H 6.033680 5.528058 4.356627 3.877969 7.960320 30 H 3.775764 3.583362 2.978295 3.185239 5.801325 31 H 5.523618 5.154404 4.422949 4.266673 7.423998 32 O 3.632393 2.944703 3.182177 3.322444 6.680767 33 H 2.874036 2.021527 2.465605 2.724723 6.245723 34 O 5.907590 5.222040 5.032610 4.804742 8.542485 35 H 6.724130 5.938639 5.780439 5.446753 9.477258 36 O 5.607035 4.435341 4.283881 3.698578 9.017279 21 22 23 24 25 21 C 0.000000 22 C 1.547278 0.000000 23 O 2.474219 1.418933 0.000000 24 H 2.666344 1.944794 0.971814 0.000000 25 H 2.203191 1.093319 2.009149 2.813156 0.000000 26 H 1.090980 2.203559 3.346490 3.694850 2.410197 27 H 1.091842 2.183106 2.549248 2.691383 2.769368 28 H 2.221096 3.170209 3.575572 3.084714 4.163245 29 H 3.339196 2.192303 2.552429 2.527095 2.759581 30 H 2.881273 2.776299 4.152655 4.453858 2.823362 31 H 3.774680 2.860810 3.943500 4.383285 2.611927 32 O 5.280272 5.368233 6.688138 6.834816 5.447621 33 H 5.164451 5.479715 6.774354 6.809132 5.721659 34 O 6.073673 5.510855 6.652354 6.954849 5.316716 35 H 6.978049 6.336988 7.400383 7.675036 6.148052 36 O 6.663893 6.342325 7.362774 7.316150 6.591368 26 27 28 29 30 26 H 0.000000 27 H 1.758366 0.000000 28 H 2.974695 2.390735 0.000000 29 H 3.996256 4.097930 3.889883 0.000000 30 H 2.588341 3.959773 4.048993 3.077872 0.000000 31 H 3.749916 4.764079 5.087736 2.452173 1.775550 32 O 4.872345 6.338795 5.778203 5.031286 2.648710 33 H 4.799560 6.176911 5.330946 5.207792 2.917482 34 O 5.816425 7.149147 6.971992 4.687211 3.261686 35 H 6.766837 8.052143 7.787541 5.294305 4.202520 36 O 6.640287 7.727225 6.701971 5.035410 4.218846 31 32 33 34 35 31 H 0.000000 32 O 3.559513 0.000000 33 H 4.125120 0.986605 0.000000 34 O 2.773116 2.458687 3.372184 0.000000 35 H 3.554493 3.163671 4.036085 0.970985 0.000000 36 O 4.266891 2.651608 2.921678 2.621951 2.610366 36 36 O 0.000000 Stoichiometry C10H14N5O6P Framework group C1[X(C10H14N5O6P)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.206727 -2.234114 0.130110 2 8 0 2.376320 -0.668973 -0.257907 3 6 0 2.027401 0.378966 0.656682 4 6 0 2.112677 1.715692 -0.080604 5 8 0 1.294955 1.780546 -1.272118 6 6 0 -0.025917 2.137058 -0.909437 7 7 0 -0.845557 0.905782 -0.869252 8 6 0 -2.053333 0.682733 -0.224827 9 7 0 -2.809607 1.555861 0.454531 10 6 0 -3.911627 0.972011 0.938234 11 7 0 -4.309570 -0.303664 0.820143 12 6 0 -3.525573 -1.157386 0.137347 13 7 0 -3.904194 -2.454492 0.038157 14 1 0 -3.425932 -3.065772 -0.606339 15 1 0 -4.832831 -2.701192 0.347733 16 6 0 -2.328361 -0.672606 -0.431721 17 7 0 -1.335672 -1.273143 -1.191547 18 6 0 -0.494350 -0.292047 -1.448530 19 1 0 0.423801 -0.387124 -2.007720 20 1 0 -4.581729 1.617763 1.501773 21 6 0 0.068252 2.849950 0.462577 22 6 0 1.588288 2.900579 0.747178 23 8 0 2.187331 4.121484 0.342321 24 1 0 2.109604 4.176545 -0.624813 25 1 0 1.807576 2.807752 1.814250 26 1 0 -0.475842 2.301066 1.232594 27 1 0 -0.346941 3.859174 0.427899 28 1 0 -0.419526 2.777879 -1.703098 29 1 0 3.139558 1.878264 -0.416705 30 1 0 1.026709 0.200227 1.064294 31 1 0 2.739949 0.389496 1.490396 32 8 0 0.691049 -2.390823 0.629021 33 1 0 0.026923 -2.284388 -0.092780 34 8 0 2.970937 -2.373355 1.549320 35 1 0 3.671525 -3.040674 1.467632 36 8 0 2.694873 -3.108807 -0.952186 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3140763 0.2375883 0.1529015 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 696 primitive gaussians, 362 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2163.7798362685 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 7.52D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-13362/484768/Gau-2426.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000160 0.000072 0.000379 Ang= -0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1456.02990290 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000023021 0.000108495 0.000117630 2 8 -0.000002181 -0.000047865 -0.000026721 3 6 -0.000043494 0.000038424 0.000004203 4 6 -0.000006599 -0.000023724 -0.000026597 5 8 0.000027535 -0.000011943 -0.000032464 6 6 0.000033587 -0.000068190 -0.000020767 7 7 -0.000006852 0.000003820 0.000044495 8 6 -0.000045701 0.000052028 -0.000003590 9 7 0.000002296 -0.000021456 0.000023010 10 6 0.000017252 0.000012069 -0.000033037 11 7 0.000002575 -0.000016724 0.000024817 12 6 -0.000051969 0.000001851 0.000000491 13 7 0.000072424 0.000042281 -0.000060956 14 1 -0.000024365 -0.000015468 0.000020169 15 1 -0.000020615 -0.000018906 0.000019232 16 6 -0.000020641 0.000026493 -0.000028724 17 7 -0.000032863 -0.000012258 -0.000014298 18 6 0.000058288 -0.000050722 -0.000024685 19 1 0.000011573 0.000008312 0.000021958 20 1 -0.000005931 -0.000004558 0.000005771 21 6 -0.000021678 0.000101792 0.000148380 22 6 0.000067969 -0.000028187 0.000035684 23 8 -0.000027287 -0.000035746 -0.000039680 24 1 -0.000003815 0.000021049 -0.000013116 25 1 -0.000003835 0.000007016 0.000008725 26 1 0.000002446 0.000034725 -0.000051694 27 1 0.000008993 -0.000041823 -0.000029573 28 1 -0.000010862 0.000023861 0.000003466 29 1 -0.000004144 0.000011406 -0.000018341 30 1 -0.000013966 -0.000001422 -0.000015509 31 1 0.000021741 -0.000003297 -0.000007930 32 8 0.000009762 -0.000023321 -0.000022225 33 1 0.000039445 -0.000016650 0.000009776 34 8 0.000053025 -0.000046416 0.000000316 35 1 -0.000025866 0.000023401 0.000011070 36 8 -0.000033227 -0.000028347 -0.000029285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148380 RMS 0.000036473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000157394 RMS 0.000033026 Search for a local minimum. Step number 26 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= -4.18D-06 DEPred=-4.34D-08 R= 9.61D+01 TightC=F SS= 1.41D+00 RLast= 3.39D-02 DXNew= 1.3130D+00 1.0163D-01 Trust test= 9.61D+01 RLast= 3.39D-02 DXMaxT set to 7.81D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 -1 ITU= 1 -1 1 1 1 0 Eigenvalues --- 0.00084 0.00202 0.00327 0.00517 0.00681 Eigenvalues --- 0.00881 0.01337 0.01551 0.01946 0.02007 Eigenvalues --- 0.02063 0.02155 0.02182 0.02236 0.02313 Eigenvalues --- 0.02460 0.02489 0.02545 0.02964 0.03247 Eigenvalues --- 0.03836 0.04218 0.04289 0.04861 0.04934 Eigenvalues --- 0.05429 0.05529 0.05951 0.06088 0.06555 Eigenvalues --- 0.06738 0.06904 0.07681 0.08412 0.08851 Eigenvalues --- 0.10587 0.11202 0.12283 0.13279 0.13493 Eigenvalues --- 0.14616 0.15405 0.15728 0.15936 0.15997 Eigenvalues --- 0.16002 0.16035 0.16070 0.16823 0.17164 Eigenvalues --- 0.19602 0.21032 0.21556 0.22148 0.23087 Eigenvalues --- 0.23210 0.24824 0.24964 0.24982 0.25080 Eigenvalues --- 0.25222 0.26129 0.27465 0.28164 0.28884 Eigenvalues --- 0.29918 0.34080 0.34169 0.34243 0.34252 Eigenvalues --- 0.34344 0.34373 0.34624 0.34955 0.35036 Eigenvalues --- 0.36361 0.37430 0.38285 0.39230 0.39602 Eigenvalues --- 0.42468 0.42973 0.45032 0.45398 0.45907 Eigenvalues --- 0.46013 0.46796 0.47785 0.49131 0.50341 Eigenvalues --- 0.52430 0.52919 0.53053 0.53114 0.53318 Eigenvalues --- 0.54447 0.56626 0.57225 0.58390 0.65186 Eigenvalues --- 0.85988 1.04654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-2.67985624D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.82083 -0.29062 -1.94593 1.97979 -0.56407 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00282336 RMS(Int)= 0.00000808 Iteration 2 RMS(Cart)= 0.00000855 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 (Linear) (Quad) (Total) R1 3.06403 -0.00009 -0.00009 0.00011 0.00002 3.06405 R2 3.02990 0.00006 0.00014 -0.00019 -0.00005 3.02985 R3 3.05736 0.00000 0.00025 -0.00008 0.00016 3.05753 R4 2.78678 0.00004 0.00004 0.00001 0.00005 2.78683 R5 2.70989 -0.00005 -0.00029 0.00011 -0.00019 2.70971 R6 2.88930 -0.00004 -0.00025 0.00010 -0.00015 2.88916 R7 2.06964 -0.00000 0.00004 -0.00001 0.00003 2.06967 R8 2.07260 0.00001 0.00006 -0.00001 0.00006 2.07266 R9 2.73363 -0.00004 -0.00026 0.00015 -0.00011 2.73352 R10 2.90561 0.00003 0.00026 -0.00007 0.00019 2.90580 R11 2.06480 0.00001 0.00008 -0.00004 0.00005 2.06485 R12 2.67471 -0.00004 -0.00018 0.00013 -0.00006 2.67465 R13 2.79620 0.00000 0.00006 -0.00005 0.00001 2.79621 R14 2.92725 0.00004 0.00012 0.00003 0.00015 2.92740 R15 2.06619 0.00000 0.00004 -0.00002 0.00002 2.06621 R16 2.62104 -0.00004 -0.00007 -0.00006 -0.00013 2.62091 R17 2.60049 -0.00001 -0.00002 -0.00001 -0.00003 2.60046 R18 2.53240 0.00002 0.00000 -0.00000 0.00000 2.53240 R19 2.64250 0.00005 -0.00001 0.00007 0.00006 2.64256 R20 2.52779 0.00001 0.00004 -0.00001 0.00003 2.52782 R21 2.53509 -0.00001 -0.00002 0.00001 -0.00001 2.53507 R22 2.05591 0.00000 0.00000 0.00000 0.00001 2.05591 R23 2.54216 0.00002 0.00011 -0.00003 0.00008 2.54224 R24 2.56033 0.00001 -0.00001 0.00003 0.00002 2.56035 R25 2.66724 -0.00001 -0.00005 0.00001 -0.00004 2.66720 R26 1.90645 0.00001 0.00001 0.00000 0.00002 1.90646 R27 1.90766 0.00001 0.00003 -0.00001 0.00003 1.90768 R28 2.62081 -0.00003 0.00015 -0.00011 0.00004 2.62085 R29 2.49015 -0.00003 -0.00003 0.00001 -0.00002 2.49013 R30 2.03945 -0.00000 -0.00006 0.00001 -0.00005 2.03940 R31 2.92393 0.00000 -0.00012 -0.00012 -0.00025 2.92369 R32 2.06165 0.00001 0.00012 -0.00000 0.00012 2.06178 R33 2.06328 -0.00002 -0.00012 -0.00000 -0.00012 2.06316 R34 2.68139 -0.00005 -0.00048 0.00020 -0.00028 2.68112 R35 2.06607 -0.00000 0.00002 -0.00001 0.00000 2.06608 R36 1.83646 -0.00000 -0.00002 0.00000 -0.00001 1.83645 R37 1.86441 -0.00001 0.00015 -0.00004 0.00011 1.86452 R38 1.83490 0.00001 0.00014 -0.00007 0.00007 1.83497 A1 1.84179 0.00003 0.00055 -0.00044 0.00011 1.84190 A2 1.81686 -0.00001 0.00064 0.00006 0.00070 1.81757 A3 1.94152 0.00001 -0.00050 0.00008 -0.00042 1.94110 A4 1.73671 -0.00006 -0.00095 0.00006 -0.00089 1.73582 A5 2.07523 0.00000 0.00043 -0.00001 0.00042 2.07565 A6 2.02237 0.00003 -0.00008 0.00020 0.00012 2.02249 A7 2.12626 -0.00010 0.00012 -0.00031 -0.00019 2.12606 A8 1.89418 -0.00001 0.00012 -0.00021 -0.00009 1.89409 A9 1.91816 -0.00005 -0.00037 0.00022 -0.00015 1.91801 A10 1.91108 0.00004 0.00034 -0.00018 0.00017 1.91124 A11 1.95316 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-0.00006 -0.00008 1.85226 A30 2.24233 0.00002 -0.00004 -0.00006 -0.00010 2.24223 A31 1.83215 -0.00001 0.00001 0.00003 0.00004 1.83219 A32 2.20870 -0.00001 0.00003 0.00003 0.00006 2.20876 A33 1.94322 -0.00000 -0.00006 -0.00000 -0.00007 1.94315 A34 2.24927 0.00001 0.00004 -0.00002 0.00002 2.24930 A35 2.02159 -0.00001 -0.00002 0.00001 -0.00001 2.02157 A36 2.01232 -0.00000 -0.00001 0.00000 -0.00001 2.01231 A37 2.06608 0.00000 0.00001 0.00003 0.00003 2.06611 A38 2.07357 -0.00001 -0.00009 0.00001 -0.00007 2.07350 A39 2.07259 -0.00000 -0.00007 0.00002 -0.00004 2.07255 A40 2.13689 0.00001 0.00015 -0.00004 0.00011 2.13701 A41 2.08791 -0.00001 0.00002 -0.00021 -0.00018 2.08774 A42 2.05848 -0.00001 -0.00019 -0.00011 -0.00028 2.05820 A43 2.07594 0.00000 -0.00004 -0.00016 -0.00018 2.07576 A44 2.02648 0.00000 0.00005 -0.00005 -0.00000 2.02648 A45 1.93904 0.00002 0.00001 0.00002 0.00003 1.93907 A46 2.31761 -0.00003 -0.00006 0.00003 -0.00003 2.31758 A47 1.81465 -0.00005 -0.00011 -0.00005 -0.00016 1.81450 A48 1.98563 0.00007 0.00008 0.00010 0.00017 1.98580 A49 2.10821 -0.00006 -0.00035 0.00007 -0.00028 2.10793 A50 2.18784 -0.00001 0.00023 -0.00012 0.00011 2.18795 A51 1.81079 -0.00000 -0.00026 0.00005 -0.00022 1.81057 A52 1.94259 0.00002 -0.00066 0.00014 -0.00053 1.94206 A53 1.95427 -0.00001 0.00067 -0.00010 0.00058 1.95485 A54 1.95690 -0.00005 -0.00157 0.00024 -0.00132 1.95558 A55 1.92748 0.00004 0.00161 -0.00032 0.00130 1.92878 A56 1.87320 0.00000 0.00021 -0.00002 0.00019 1.87339 A57 1.78319 -0.00001 -0.00041 -0.00001 -0.00042 1.78277 A58 1.94494 -0.00003 -0.00038 -0.00001 -0.00039 1.94455 A59 1.97318 0.00001 0.00016 0.00012 0.00028 1.97346 A60 1.97188 0.00003 0.00052 -0.00019 0.00033 1.97222 A61 1.95388 -0.00000 -0.00015 0.00012 -0.00003 1.95385 A62 1.84092 0.00000 0.00025 -0.00003 0.00021 1.84114 A63 1.87437 0.00001 0.00029 -0.00015 0.00014 1.87451 A64 1.98028 0.00007 -0.00062 0.00052 -0.00009 1.98019 A65 1.90304 -0.00003 -0.00082 0.00024 -0.00058 1.90246 D1 0.91654 -0.00008 -0.00070 0.00010 -0.00060 0.91594 D2 -0.90333 -0.00002 -0.00007 0.00015 0.00009 -0.90324 D3 -3.09329 -0.00005 -0.00009 -0.00019 -0.00028 -3.09357 D4 1.20593 0.00001 -0.00146 0.00065 -0.00081 1.20511 D5 3.08441 -0.00002 -0.00096 0.00062 -0.00034 3.08408 D6 -0.98715 -0.00003 -0.00158 0.00093 -0.00065 -0.98780 D7 -2.13253 0.00001 0.01145 -0.00004 0.01141 -2.12112 D8 2.25213 0.00001 0.01100 0.00039 0.01139 2.26352 D9 0.00511 0.00004 0.01123 0.00023 0.01146 0.01657 D10 -3.00031 -0.00002 0.00021 -0.00018 0.00003 -3.00028 D11 -0.85926 -0.00003 -0.00002 -0.00010 -0.00013 -0.85938 D12 1.21275 -0.00004 -0.00016 -0.00013 -0.00029 1.21245 D13 0.97896 -0.00005 -0.00044 0.00012 -0.00032 0.97864 D14 3.01395 -0.00006 -0.00062 0.00020 -0.00042 3.01353 D15 -1.08061 -0.00004 -0.00055 0.00039 -0.00016 -1.08076 D16 -1.14075 -0.00001 -0.00001 -0.00005 -0.00006 -1.14081 D17 0.89424 -0.00001 -0.00020 0.00003 -0.00017 0.89407 D18 3.08287 0.00001 -0.00012 0.00022 0.00010 3.08297 D19 3.05697 -0.00001 0.00009 -0.00013 -0.00004 3.05694 D20 -1.19122 -0.00002 -0.00009 -0.00005 -0.00014 -1.19136 D21 0.99741 0.00000 -0.00002 0.00014 0.00012 0.99753 D22 1.46864 -0.00002 0.00043 0.00009 0.00052 1.46916 D23 -0.67325 -0.00003 -0.00003 0.00009 0.00006 -0.67319 D24 -2.71939 -0.00004 0.00039 -0.00005 0.00034 -2.71905 D25 -1.48384 0.00001 0.00179 -0.00000 0.00179 -1.48205 D26 2.68900 -0.00000 0.00160 0.00023 0.00183 2.69083 D27 0.61906 0.00000 0.00144 0.00020 0.00164 0.62069 D28 0.66523 0.00001 0.00155 0.00007 0.00161 0.66684 D29 -1.44511 -0.00001 0.00135 0.00030 0.00166 -1.44346 D30 2.76813 0.00000 0.00119 0.00027 0.00146 2.76959 D31 2.63421 0.00000 0.00152 -0.00009 0.00143 2.63564 D32 0.52387 -0.00001 0.00133 0.00014 0.00147 0.52534 D33 -1.54608 -0.00000 0.00117 0.00011 0.00128 -1.54479 D34 -1.73932 -0.00008 -0.00147 -0.00034 -0.00181 -1.74113 D35 0.39060 0.00003 -0.00153 -0.00019 -0.00172 0.38889 D36 2.51408 -0.00000 -0.00141 -0.00040 -0.00181 2.51227 D37 2.79212 0.00003 0.00141 -0.00014 0.00127 2.79340 D38 -0.29699 0.00003 0.00314 0.00039 0.00353 -0.29346 D39 0.73311 0.00003 0.00161 -0.00024 0.00137 0.73449 D40 -2.35600 0.00003 0.00334 0.00029 0.00363 -2.35237 D41 -1.46838 -0.00002 0.00146 -0.00031 0.00115 -1.46723 D42 1.72570 -0.00002 0.00319 0.00021 0.00341 1.72910 D43 0.05274 -0.00001 0.00253 0.00017 0.00270 0.05544 D44 -2.05503 0.00004 0.00490 -0.00022 0.00468 -2.05035 D45 2.13144 0.00003 0.00463 -0.00022 0.00440 2.13585 D46 2.12889 -0.00007 0.00218 0.00030 0.00248 2.13137 D47 0.02112 -0.00002 0.00455 -0.00009 0.00446 0.02557 D48 -2.07559 -0.00003 0.00428 -0.00010 0.00418 -2.07141 D49 -2.00339 -0.00001 0.00231 0.00050 0.00282 -2.00057 D50 2.17202 0.00004 0.00468 0.00011 0.00479 2.17682 D51 0.07532 0.00004 0.00441 0.00011 0.00452 0.07984 D52 0.07535 0.00000 0.00202 -0.00005 0.00197 0.07731 D53 -3.06521 -0.00000 0.00212 -0.00045 0.00167 -3.06355 D54 -3.11107 0.00000 0.00053 -0.00049 0.00004 -3.11103 D55 0.03155 -0.00000 0.00063 -0.00089 -0.00026 0.03129 D56 3.05472 0.00001 -0.00222 0.00055 -0.00166 3.05306 D57 -0.03096 0.00000 -0.00136 -0.00044 -0.00180 -0.03276 D58 -0.04440 0.00000 -0.00082 0.00098 0.00016 -0.04424 D59 -3.13008 -0.00000 0.00003 -0.00001 0.00002 -3.13005 D60 3.14111 -0.00000 -0.00010 -0.00027 -0.00037 3.14074 D61 -0.00172 0.00000 -0.00022 0.00022 -0.00001 -0.00173 D62 3.14043 0.00000 0.00006 0.00036 0.00042 3.14085 D63 -0.01149 -0.00000 -0.00030 0.00058 0.00028 -0.01121 D64 -0.00016 -0.00000 0.00016 -0.00003 0.00013 -0.00003 D65 3.13111 -0.00001 -0.00020 0.00018 -0.00001 3.13110 D66 -0.00188 -0.00001 0.00022 -0.00043 -0.00021 -0.00209 D67 -3.13856 0.00001 -0.00050 0.00069 0.00019 -3.13837 D68 0.00726 0.00001 -0.00015 0.00042 0.00027 0.00753 D69 -3.13922 -0.00001 0.00057 -0.00069 -0.00012 -3.13935 D70 3.11612 -0.00001 -0.00000 -0.00026 -0.00026 3.11585 D71 -0.00864 -0.00000 0.00006 -0.00016 -0.00011 -0.00874 D72 2.94389 -0.00003 -0.00049 -0.00057 -0.00106 2.94283 D73 0.17357 0.00003 -0.00002 0.00088 0.00086 0.17443 D74 -0.21519 -0.00003 -0.00055 -0.00067 -0.00123 -0.21642 D75 -2.98551 0.00003 -0.00008 0.00077 0.00069 -2.98482 D76 0.00550 0.00000 -0.00006 -0.00000 -0.00007 0.00544 D77 -3.12297 0.00001 0.00039 -0.00028 0.00011 -3.12285 D78 -3.11861 0.00000 -0.00000 0.00010 0.00010 -3.11851 D79 0.03610 0.00001 0.00045 -0.00017 0.00028 0.03638 D80 -0.01419 0.00000 -0.00018 -0.00000 -0.00018 -0.01438 D81 3.11477 -0.00000 -0.00062 0.00026 -0.00036 3.11441 D82 0.03613 -0.00000 0.00062 -0.00061 0.00001 0.03614 D83 3.11883 0.00000 -0.00030 0.00045 0.00014 3.11897 D84 -0.43554 0.00000 -0.00242 -0.00014 -0.00256 -0.43810 D85 1.65604 -0.00002 -0.00287 -0.00025 -0.00312 1.65292 D86 -2.55181 -0.00000 -0.00229 -0.00034 -0.00263 -2.55444 D87 1.66256 -0.00000 -0.00420 0.00018 -0.00401 1.65854 D88 -2.52905 -0.00003 -0.00464 0.00007 -0.00457 -2.53362 D89 -0.45371 -0.00001 -0.00406 -0.00002 -0.00408 -0.45779 D90 -2.53253 -0.00000 -0.00386 0.00010 -0.00376 -2.53629 D91 -0.44095 -0.00003 -0.00431 -0.00001 -0.00432 -0.44527 D92 1.63439 -0.00001 -0.00373 -0.00010 -0.00383 1.63056 D93 0.86806 -0.00002 -0.00141 -0.00032 -0.00173 0.86633 D94 -1.12793 -0.00000 -0.00098 -0.00018 -0.00116 -1.12909 D95 3.01556 -0.00002 -0.00128 -0.00020 -0.00147 3.01408 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.015126 0.001800 NO RMS Displacement 0.002823 0.001200 NO Predicted change in Energy=-1.180477D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.307635 -0.981876 0.109240 2 8 0 0.240007 -0.440306 1.636049 3 6 0 1.398227 -0.414689 2.481023 4 6 0 0.957668 -0.046441 3.897977 5 8 0 -0.056359 -0.922924 4.441976 6 6 0 0.567570 -2.063653 5.001178 7 7 0 0.465916 -3.173166 4.027459 8 6 0 1.220084 -4.334305 3.946493 9 7 0 2.172988 -4.769455 4.782227 10 6 0 2.679679 -5.938873 4.375941 11 7 0 2.354342 -6.668515 3.298255 12 6 0 1.398137 -6.201864 2.475016 13 7 0 1.083981 -6.916880 1.367877 14 1 0 0.260760 -6.676945 0.836343 15 1 0 1.467761 -7.846515 1.280782 16 6 0 0.774052 -4.974750 2.786166 17 7 0 -0.233904 -4.247710 2.170610 18 6 0 -0.399004 -3.203773 2.957580 19 1 0 -1.095163 -2.396954 2.787032 20 1 0 3.459716 -6.361778 5.005472 21 6 0 2.030278 -1.660364 5.313585 22 6 0 2.086835 -0.161212 4.935417 23 8 0 1.863173 0.698410 6.041752 24 1 0 0.952083 0.550031 6.345571 25 1 0 3.064676 0.123272 4.537615 26 1 0 2.737421 -2.255844 4.734161 27 1 0 2.276296 -1.798379 6.368291 28 1 0 -0.002922 -2.343073 5.891102 29 1 0 0.513528 0.951866 3.890447 30 1 0 1.903960 -1.385650 2.449679 31 1 0 2.098622 0.347951 2.119350 32 8 0 0.984659 -2.432547 0.197824 33 1 0 0.410814 -3.107951 0.631451 34 8 0 1.533507 -0.156205 -0.549051 35 1 0 1.204624 0.340098 -1.316125 36 8 0 -0.996921 -0.843488 -0.564405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.621424 0.000000 3 C 2.671413 1.433915 0.000000 4 C 3.956275 2.405512 1.528875 0.000000 5 O 4.348399 2.862513 2.493885 1.446516 0.000000 6 C 5.016858 3.750553 3.124141 2.332032 1.415364 7 N 4.492131 3.638461 3.296948 3.167806 2.346953 8 C 5.176471 4.632702 4.188404 4.296160 3.675912 9 N 6.297786 5.690025 4.985959 4.956386 4.458874 10 C 6.957237 6.610086 5.979084 6.157477 5.714018 11 N 6.833498 6.784094 6.379057 6.794279 6.334935 12 C 5.833898 5.936386 5.787178 6.333092 5.818221 13 N 6.116466 6.536835 6.604267 7.322588 6.832128 14 H 5.741488 6.287736 6.573786 7.336407 6.797787 15 H 7.059864 7.515685 7.528443 8.243243 7.762229 16 C 4.829754 4.708413 4.612686 5.055499 4.455175 17 N 3.899768 3.873845 4.177591 4.696201 4.030487 18 C 3.680924 3.129141 3.352035 3.562814 2.742828 19 H 3.337792 2.633612 3.200002 3.312586 2.447594 20 H 7.927929 7.535474 6.781626 6.882607 6.500880 21 C 5.523862 4.268241 3.158259 2.399830 2.378565 22 C 5.208745 3.791371 2.561734 1.537684 2.327438 23 O 6.359069 4.831310 3.759515 2.443463 2.978692 24 H 6.453982 4.864918 4.008050 2.519232 2.609641 25 H 5.332273 4.088455 2.701115 2.208489 3.293104 26 H 5.377430 4.373964 3.203112 2.957734 3.109221 27 H 6.611961 5.327753 4.218585 3.303108 3.149348 28 H 5.948044 4.667442 4.160592 3.189012 2.029690 29 H 4.251973 2.663695 2.153286 1.092673 2.035631 30 H 2.861633 2.079521 1.095223 2.187811 2.833058 31 H 3.002768 2.075904 1.096804 2.149613 3.413745 32 O 1.603326 2.567493 3.075026 4.402881 4.623365 33 H 2.191699 2.855647 3.413146 4.510220 4.417318 34 O 1.617975 2.555096 3.044086 4.485499 5.293948 35 H 2.140997 3.202319 3.876276 5.234239 6.028352 36 O 1.474725 2.556275 3.898106 4.936452 5.094587 6 7 8 9 10 6 C 0.000000 7 N 1.479690 0.000000 8 C 2.587276 1.386927 0.000000 9 N 3.153835 2.455994 1.340087 0.000000 10 C 4.457494 3.559679 2.211217 1.337662 0.000000 11 N 5.224678 4.039227 2.674938 2.416918 1.341503 12 C 4.918956 3.528756 2.384266 2.824077 2.307603 13 N 6.084519 4.633656 3.652052 4.177937 3.542768 14 H 6.222736 4.743603 4.010150 4.781750 4.350250 15 H 6.934925 5.512541 4.416217 4.714420 3.832473 16 C 3.663796 2.209403 1.398383 2.446105 2.662392 17 N 3.663957 2.256608 2.296811 3.589692 4.026473 18 C 2.531883 1.376104 2.208505 3.520773 4.355549 19 H 2.788944 2.139656 3.233890 4.504483 5.414725 20 H 5.180580 4.481807 3.201256 2.059369 1.087941 21 C 1.549114 2.527829 3.110516 3.157397 4.427926 22 C 2.435523 3.538875 4.375378 4.611594 5.834881 23 O 3.223410 4.582445 5.489252 5.619603 6.891670 24 H 2.964218 4.412732 5.448315 5.677287 6.997850 25 H 3.351578 4.228513 4.860240 4.979330 6.076509 26 H 2.194651 2.549637 2.691233 2.576653 3.700859 27 H 2.204340 3.262976 3.662186 3.369505 4.612576 28 H 1.093390 2.093330 3.040107 3.442604 4.735170 29 H 3.214032 4.127582 5.333476 6.023504 7.239489 30 H 2.959016 2.784345 3.376789 4.118652 5.004404 31 H 4.057694 4.324913 5.102332 5.769254 6.704773 32 O 4.835520 3.934935 4.210063 5.281100 5.711749 33 H 4.495514 3.397081 3.626068 4.805705 5.213739 34 O 5.947809 5.584465 6.145296 7.079092 7.681699 35 H 6.789121 6.437593 7.038851 8.014684 8.602376 36 O 5.908650 5.352803 6.119568 7.351735 7.992956 11 12 13 14 15 11 N 0.000000 12 C 1.345293 0.000000 13 N 2.324190 1.354880 0.000000 14 H 3.231744 2.050507 1.008856 0.000000 15 H 2.498780 2.033696 1.009501 1.738469 0.000000 16 C 2.372423 1.411419 2.424761 2.638701 3.315787 17 N 3.718992 2.564164 3.083127 2.815341 4.079075 18 C 4.438627 3.528616 4.302740 4.122846 5.277453 19 H 5.514224 4.559740 5.214633 4.895103 6.207663 20 H 2.056825 3.267857 4.379995 5.264436 4.477236 21 C 5.408156 5.392800 6.640410 6.952911 7.405969 22 C 6.715420 6.558762 7.705330 7.911494 8.532496 23 O 7.876523 7.781493 8.969107 9.168417 9.789735 24 H 7.959892 7.795399 8.974943 9.113655 9.819368 25 H 6.940387 6.858499 7.970830 8.234337 8.756403 26 H 4.656205 4.740094 5.982558 6.393198 6.692792 27 H 5.757555 5.943015 7.254296 7.646257 7.944584 28 H 5.566776 5.340681 6.523851 6.663525 7.328426 29 H 7.861902 7.345872 8.282871 8.221326 9.226723 30 H 5.369506 4.842769 5.695364 5.770681 6.580225 31 H 7.119410 6.596760 7.373735 7.373805 8.261382 32 O 5.425139 4.423158 4.635530 4.352775 5.542313 33 H 4.854562 3.734413 3.937438 3.578018 4.898240 34 O 7.608266 6.761161 7.041549 6.786696 7.905281 35 H 8.469653 7.563562 7.738356 7.400195 8.592660 36 O 7.751261 6.609582 6.704473 6.129688 7.649951 16 17 18 19 20 16 C 0.000000 17 N 1.386892 0.000000 18 C 2.131151 1.317720 0.000000 19 H 3.184179 2.132379 1.079203 0.000000 20 H 3.749928 5.113566 5.390415 6.433368 0.000000 21 C 4.353287 4.658237 3.719446 4.085879 4.923568 22 C 5.432572 5.452472 4.398683 4.442883 6.351121 23 O 6.630971 6.621750 5.464118 5.378311 7.312255 24 H 6.574517 6.469559 5.234020 5.053626 7.473767 25 H 5.856993 5.965637 5.055968 5.169172 6.513895 26 H 3.878397 4.400921 3.727194 4.301154 4.177801 27 H 5.017738 5.469996 4.556897 4.954840 4.907379 28 H 4.143675 4.186055 3.082732 3.291070 5.378122 29 H 6.034244 5.527395 4.355719 3.875566 7.963209 30 H 3.777772 3.583257 2.977780 3.182967 5.806402 31 H 5.525421 5.153970 4.422160 4.263867 7.429854 32 O 3.634098 2.944758 3.182069 3.321283 6.684179 33 H 2.873966 2.020823 2.464927 2.723970 6.246220 34 O 5.909215 5.221179 5.031771 4.802115 8.548225 35 H 6.727689 5.939249 5.778857 5.442092 9.484892 36 O 5.606246 4.432971 4.281685 3.695272 9.018684 21 22 23 24 25 21 C 0.000000 22 C 1.547148 0.000000 23 O 2.474261 1.418785 0.000000 24 H 2.667086 1.944754 0.971807 0.000000 25 H 2.203059 1.093321 2.009184 2.813162 0.000000 26 H 1.091045 2.202555 3.346897 3.695539 2.409547 27 H 1.091778 2.183882 2.551716 2.696125 2.768693 28 H 2.221153 3.168744 3.571502 3.080362 4.162325 29 H 3.339102 2.192305 2.552233 2.526151 2.759303 30 H 2.879823 2.776974 4.153066 4.453191 2.825524 31 H 3.773743 2.861750 3.945059 4.383644 2.613761 32 O 5.278313 5.368290 6.687763 6.833128 5.449079 33 H 5.161448 5.478726 6.772672 6.806246 5.722054 34 O 6.072872 5.512312 6.654151 6.955044 5.319469 35 H 6.973994 6.333354 7.395973 7.668731 6.145980 36 O 6.661980 6.342167 7.361990 7.313568 6.592556 26 27 28 29 30 26 H 0.000000 27 H 1.758491 0.000000 28 H 2.975837 2.391493 0.000000 29 H 3.993365 4.100112 3.889212 0.000000 30 H 2.582781 3.957840 4.049229 3.077840 0.000000 31 H 3.745003 4.763591 5.087653 2.452350 1.775495 32 O 4.866391 6.336021 5.778991 5.031072 2.648010 33 H 4.792852 6.173033 5.331055 5.207084 2.915778 34 O 5.811215 7.148293 6.972702 4.687998 3.262078 35 H 6.759759 8.048094 7.784709 5.287746 4.201018 36 O 6.634370 7.725804 6.701519 5.034924 4.218264 31 32 33 34 35 31 H 0.000000 32 O 3.558700 0.000000 33 H 4.123808 0.986661 0.000000 34 O 2.773787 2.457801 3.371472 0.000000 35 H 3.549899 3.166699 4.038840 0.971022 0.000000 36 O 4.266668 2.651935 2.922256 2.622148 2.610126 36 36 O 0.000000 Stoichiometry C10H14N5O6P Framework group C1[X(C10H14N5O6P)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.208088 -2.233120 0.129563 2 8 0 2.376800 -0.667906 -0.258583 3 6 0 2.028702 0.379633 0.656623 4 6 0 2.112624 1.716418 -0.080547 5 8 0 1.293613 1.780649 -1.271137 6 6 0 -0.026963 2.137028 -0.907365 7 7 0 -0.846592 0.905697 -0.868436 8 6 0 -2.054688 0.682174 -0.224923 9 7 0 -2.812354 1.555390 0.452770 10 6 0 -3.914504 0.971119 0.935713 11 7 0 -4.311464 -0.304900 0.818120 12 6 0 -3.526019 -1.158722 0.137033 13 7 0 -3.903634 -2.456197 0.038723 14 1 0 -3.424719 -3.067439 -0.605338 15 1 0 -4.832780 -2.702827 0.346868 16 6 0 -2.328455 -0.673587 -0.430935 17 7 0 -1.334447 -1.274085 -1.189105 18 6 0 -0.493800 -0.292428 -1.446102 19 1 0 0.424990 -0.387003 -2.004277 20 1 0 -4.585835 1.616910 1.497748 21 6 0 0.068160 2.848307 0.465511 22 6 0 1.588527 2.901643 0.747122 23 8 0 2.185371 4.122450 0.339250 24 1 0 2.106887 4.175456 -0.627931 25 1 0 1.809970 2.810457 1.813892 26 1 0 -0.471883 2.295749 1.235844 27 1 0 -0.350635 3.856075 0.433988 28 1 0 -0.420754 2.778957 -1.700055 29 1 0 3.139097 1.879412 -0.417773 30 1 0 1.028498 0.200395 1.065255 31 1 0 2.742038 0.390149 1.489702 32 8 0 0.693398 -2.390224 0.631247 33 1 0 0.027914 -2.283081 -0.089275 34 8 0 2.973770 -2.373327 1.547984 35 1 0 3.680838 -3.033249 1.461730 36 8 0 2.694921 -3.107143 -0.953899 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3141852 0.2374932 0.1528496 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 696 primitive gaussians, 362 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2163.7547275121 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 7.52D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-13362/484768/Gau-2426.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000001 -0.000042 -0.000211 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1456.02990421 A.U. after 8 cycles NFock= 8 Conv=0.79D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000027467 0.000010619 0.000000231 2 8 -0.000035719 -0.000001812 -0.000001931 3 6 0.000047620 0.000008620 0.000013216 4 6 0.000006910 0.000027698 -0.000001418 5 8 -0.000021993 0.000043309 -0.000007282 6 6 0.000019230 -0.000091263 0.000010298 7 7 0.000021939 0.000021919 0.000001939 8 6 -0.000021285 -0.000000004 0.000036623 9 7 0.000002334 0.000003505 -0.000002111 10 6 -0.000000723 0.000000263 -0.000001795 11 7 -0.000007554 -0.000001136 -0.000000512 12 6 0.000000714 0.000007875 0.000040667 13 7 0.000060047 0.000028797 -0.000068342 14 1 -0.000024732 -0.000014899 0.000014902 15 1 -0.000023919 -0.000017577 0.000013602 16 6 0.000001949 0.000005086 -0.000035510 17 7 -0.000009628 -0.000020340 0.000041255 18 6 -0.000000578 0.000013685 -0.000011448 19 1 -0.000004195 0.000002685 -0.000000305 20 1 0.000001017 0.000001230 -0.000001309 21 6 -0.000002365 0.000015329 0.000012996 22 6 0.000003683 -0.000039846 -0.000037274 23 8 -0.000001404 0.000001780 0.000035978 24 1 -0.000006845 0.000008794 -0.000013496 25 1 -0.000006749 0.000007745 0.000003706 26 1 -0.000000424 -0.000007530 -0.000007275 27 1 -0.000004528 -0.000003219 -0.000001272 28 1 0.000007249 -0.000003525 0.000000740 29 1 -0.000002939 0.000000157 -0.000016699 30 1 -0.000008845 0.000008259 -0.000006924 31 1 0.000005582 -0.000005522 -0.000001856 32 8 -0.000032820 -0.000007491 0.000016819 33 1 0.000030424 -0.000000035 -0.000018778 34 8 -0.000029362 -0.000011435 -0.000009125 35 1 0.000009297 0.000010265 0.000010448 36 8 0.000001146 -0.000001988 -0.000008760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091263 RMS 0.000020721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063673 RMS 0.000012711 Search for a local minimum. Step number 27 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 DE= -1.31D-06 DEPred=-1.18D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.77D-02 DXNew= 1.3130D+00 8.3133D-02 Trust test= 1.11D+00 RLast= 2.77D-02 DXMaxT set to 7.81D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 ITU= -1 1 -1 1 1 1 0 Eigenvalues --- 0.00078 0.00182 0.00363 0.00520 0.00691 Eigenvalues --- 0.00891 0.01255 0.01543 0.01959 0.02015 Eigenvalues --- 0.02067 0.02158 0.02177 0.02285 0.02313 Eigenvalues --- 0.02349 0.02480 0.02541 0.03011 0.03283 Eigenvalues --- 0.03919 0.04217 0.04290 0.04865 0.04908 Eigenvalues --- 0.05445 0.05571 0.05950 0.06029 0.06496 Eigenvalues --- 0.06742 0.06896 0.07643 0.08434 0.08851 Eigenvalues --- 0.10568 0.11206 0.12260 0.13266 0.13498 Eigenvalues --- 0.14658 0.15387 0.15678 0.15973 0.15997 Eigenvalues --- 0.16005 0.16039 0.16073 0.16695 0.17418 Eigenvalues --- 0.19418 0.21001 0.21562 0.21982 0.23007 Eigenvalues --- 0.23193 0.24756 0.24966 0.24981 0.25058 Eigenvalues --- 0.25239 0.26125 0.27477 0.28157 0.29008 Eigenvalues --- 0.29902 0.34043 0.34170 0.34228 0.34243 Eigenvalues --- 0.34329 0.34352 0.34609 0.34880 0.35035 Eigenvalues --- 0.36368 0.37568 0.38149 0.39104 0.39706 Eigenvalues --- 0.42617 0.43100 0.45137 0.45297 0.45903 Eigenvalues --- 0.45993 0.46945 0.47788 0.49136 0.50191 Eigenvalues --- 0.52571 0.53046 0.53074 0.53160 0.53311 Eigenvalues --- 0.54454 0.56632 0.57226 0.58955 0.65768 Eigenvalues --- 0.85983 1.04760 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-3.33429228D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.01600 0.27899 -0.20938 -0.63833 0.91282 RFO-DIIS coefs: -0.36010 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00073857 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.06405 0.00001 -0.00012 0.00010 -0.00002 3.06403 R2 3.02985 0.00001 0.00012 -0.00010 0.00002 3.02987 R3 3.05753 -0.00002 0.00005 -0.00005 -0.00000 3.05753 R4 2.78683 0.00000 0.00002 -0.00001 0.00001 2.78684 R5 2.70971 0.00003 -0.00007 0.00009 0.00002 2.70973 R6 2.88916 0.00001 -0.00009 0.00005 -0.00004 2.88912 R7 2.06967 -0.00001 0.00000 -0.00002 -0.00002 2.06965 R8 2.07266 0.00000 0.00002 -0.00001 0.00001 2.07267 R9 2.73352 0.00002 -0.00009 0.00011 0.00001 2.73353 R10 2.90580 -0.00000 0.00008 -0.00006 0.00002 2.90582 R11 2.06485 0.00000 0.00003 -0.00002 0.00001 2.06487 R12 2.67465 0.00006 -0.00001 0.00012 0.00011 2.67476 R13 2.79621 -0.00004 -0.00002 -0.00007 -0.00009 2.79612 R14 2.92740 -0.00001 0.00003 -0.00004 -0.00001 2.92740 R15 2.06621 -0.00000 0.00001 -0.00001 0.00000 2.06621 R16 2.62091 -0.00001 -0.00004 -0.00001 -0.00005 2.62086 R17 2.60046 0.00000 0.00000 0.00001 0.00001 2.60047 R18 2.53240 -0.00000 0.00001 -0.00001 -0.00000 2.53239 R19 2.64256 0.00001 0.00001 0.00001 0.00002 2.64259 R20 2.52782 0.00000 0.00001 -0.00000 0.00001 2.52782 R21 2.53507 0.00000 -0.00000 0.00000 0.00000 2.53507 R22 2.05591 -0.00000 0.00000 -0.00000 0.00000 2.05591 R23 2.54224 -0.00001 0.00003 -0.00003 0.00000 2.54224 R24 2.56035 0.00003 0.00002 0.00005 0.00007 2.56042 R25 2.66720 -0.00000 -0.00001 0.00000 -0.00001 2.66718 R26 1.90646 0.00001 0.00001 0.00001 0.00002 1.90649 R27 1.90768 0.00001 0.00002 0.00000 0.00002 1.90770 R28 2.62085 -0.00001 0.00002 -0.00003 -0.00001 2.62084 R29 2.49013 -0.00000 -0.00002 0.00001 -0.00001 2.49012 R30 2.03940 0.00000 -0.00002 0.00002 0.00001 2.03940 R31 2.92369 0.00000 -0.00004 -0.00003 -0.00007 2.92362 R32 2.06178 0.00001 0.00005 -0.00000 0.00004 2.06182 R33 2.06316 -0.00000 -0.00004 0.00001 -0.00003 2.06313 R34 2.68112 0.00003 -0.00014 0.00013 -0.00001 2.68111 R35 2.06608 -0.00001 0.00000 -0.00001 -0.00001 2.06607 R36 1.83645 0.00000 -0.00001 0.00000 -0.00000 1.83645 R37 1.86452 -0.00003 0.00001 -0.00004 -0.00003 1.86449 R38 1.83497 -0.00001 0.00004 -0.00004 0.00000 1.83497 A1 1.84190 0.00002 0.00020 -0.00015 0.00005 1.84195 A2 1.81757 -0.00002 0.00003 0.00002 0.00006 1.81762 A3 1.94110 0.00001 -0.00004 0.00001 -0.00003 1.94107 A4 1.73582 -0.00000 -0.00019 0.00007 -0.00012 1.73569 A5 2.07565 -0.00000 -0.00001 0.00004 0.00003 2.07568 A6 2.02249 -0.00001 0.00002 -0.00001 0.00002 2.02251 A7 2.12606 -0.00002 0.00008 -0.00013 -0.00005 2.12601 A8 1.89409 -0.00000 -0.00001 -0.00011 -0.00011 1.89397 A9 1.91801 -0.00001 -0.00015 0.00005 -0.00010 1.91791 A10 1.91124 0.00001 0.00011 -0.00001 0.00010 1.91135 A11 1.95316 0.00002 0.00002 0.00002 0.00003 1.95320 A12 1.89879 -0.00001 0.00006 0.00005 0.00011 1.89890 A13 1.88823 -0.00000 -0.00002 -0.00000 -0.00002 1.88821 A14 1.98734 0.00003 -0.00010 0.00002 -0.00008 1.98726 A15 1.97763 -0.00000 0.00022 -0.00004 0.00018 1.97781 A16 1.90795 -0.00002 -0.00005 -0.00002 -0.00007 1.90788 A17 1.78833 -0.00002 -0.00012 -0.00003 -0.00015 1.78818 A18 1.84549 -0.00000 0.00010 -0.00005 0.00005 1.84553 A19 1.95123 0.00002 -0.00006 0.00012 0.00006 1.95129 A20 1.90489 0.00001 0.00007 -0.00001 0.00006 1.90495 A21 1.89026 0.00001 -0.00011 0.00010 -0.00001 1.89025 A22 1.86095 -0.00002 -0.00004 -0.00001 -0.00005 1.86090 A23 1.87290 0.00001 0.00007 0.00000 0.00007 1.87298 A24 1.97445 0.00002 0.00008 -0.00005 0.00003 1.97448 A25 1.88403 -0.00001 -0.00001 0.00001 0.00001 1.88404 A26 1.97692 -0.00001 -0.00000 -0.00005 -0.00005 1.97687 A27 2.25083 -0.00001 0.00006 -0.00015 -0.00008 2.25075 A28 2.17910 0.00000 -0.00007 0.00012 0.00005 2.17915 A29 1.85226 0.00001 -0.00001 0.00003 0.00002 1.85228 A30 2.24223 0.00000 -0.00001 -0.00001 -0.00002 2.24221 A31 1.83219 -0.00000 -0.00000 -0.00000 -0.00000 1.83219 A32 2.20876 0.00000 0.00001 0.00001 0.00002 2.20878 A33 1.94315 -0.00000 -0.00002 0.00000 -0.00002 1.94313 A34 2.24930 0.00000 0.00002 -0.00001 0.00000 2.24930 A35 2.02157 -0.00000 -0.00001 0.00001 -0.00000 2.02157 A36 2.01231 -0.00000 -0.00001 0.00001 -0.00000 2.01230 A37 2.06611 0.00000 0.00000 0.00001 0.00001 2.06612 A38 2.07350 0.00000 -0.00002 0.00001 -0.00001 2.07349 A39 2.07255 0.00000 -0.00002 0.00002 -0.00000 2.07254 A40 2.13701 -0.00000 0.00004 -0.00003 0.00001 2.13702 A41 2.08774 -0.00001 -0.00008 -0.00018 -0.00026 2.08748 A42 2.05820 -0.00000 -0.00011 -0.00013 -0.00024 2.05796 A43 2.07576 -0.00000 -0.00008 -0.00017 -0.00025 2.07551 A44 2.02648 -0.00000 0.00001 -0.00002 -0.00001 2.02647 A45 1.93907 -0.00001 0.00000 -0.00002 -0.00001 1.93906 A46 2.31758 0.00001 -0.00002 0.00004 0.00002 2.31760 A47 1.81450 0.00001 -0.00003 0.00004 0.00001 1.81451 A48 1.98580 -0.00001 0.00002 -0.00004 -0.00002 1.98578 A49 2.10793 0.00001 -0.00013 0.00011 -0.00002 2.10792 A50 2.18795 0.00001 0.00010 -0.00006 0.00004 2.18799 A51 1.81057 0.00001 -0.00007 0.00001 -0.00007 1.81050 A52 1.94206 0.00000 -0.00021 0.00006 -0.00015 1.94191 A53 1.95485 -0.00001 0.00018 -0.00009 0.00009 1.95494 A54 1.95558 0.00000 -0.00047 0.00022 -0.00025 1.95532 A55 1.92878 -0.00000 0.00049 -0.00019 0.00030 1.92908 A56 1.87339 0.00000 0.00008 -0.00001 0.00007 1.87346 A57 1.78277 0.00002 -0.00013 0.00006 -0.00007 1.78270 A58 1.94455 -0.00001 -0.00014 0.00001 -0.00013 1.94442 A59 1.97346 -0.00001 0.00006 0.00003 0.00009 1.97355 A60 1.97222 -0.00002 0.00015 -0.00013 0.00002 1.97224 A61 1.95385 0.00000 -0.00002 0.00006 0.00004 1.95389 A62 1.84114 0.00001 0.00008 -0.00004 0.00004 1.84118 A63 1.87451 -0.00001 0.00008 -0.00009 -0.00001 1.87451 A64 1.98019 0.00005 -0.00018 0.00024 0.00006 1.98025 A65 1.90246 0.00002 -0.00017 0.00017 0.00000 1.90246 D1 0.91594 -0.00002 -0.00067 0.00022 -0.00045 0.91549 D2 -0.90324 -0.00002 -0.00054 0.00019 -0.00035 -0.90359 D3 -3.09357 -0.00000 -0.00057 0.00018 -0.00039 -3.09396 D4 1.20511 0.00001 0.00024 0.00015 0.00039 1.20550 D5 3.08408 0.00000 0.00027 0.00015 0.00042 3.08450 D6 -0.98780 -0.00001 0.00013 0.00023 0.00036 -0.98744 D7 -2.12112 0.00002 0.00177 0.00005 0.00183 -2.11930 D8 2.26352 -0.00000 0.00162 0.00018 0.00180 2.26532 D9 0.01657 0.00001 0.00176 0.00008 0.00184 0.01842 D10 -3.00028 -0.00003 0.00029 -0.00012 0.00016 -3.00012 D11 -0.85938 -0.00002 0.00021 -0.00014 0.00007 -0.85931 D12 1.21245 -0.00002 0.00016 -0.00011 0.00004 1.21250 D13 0.97864 0.00000 -0.00006 0.00001 -0.00005 0.97859 D14 3.01353 -0.00001 -0.00013 -0.00004 -0.00018 3.01335 D15 -1.08076 -0.00000 -0.00008 0.00007 -0.00002 -1.08078 D16 -1.14081 0.00000 0.00013 -0.00000 0.00013 -1.14069 D17 0.89407 -0.00001 0.00005 -0.00005 0.00000 0.89407 D18 3.08297 -0.00000 0.00010 0.00006 0.00016 3.08313 D19 3.05694 0.00000 0.00010 -0.00004 0.00006 3.05700 D20 -1.19136 -0.00001 0.00003 -0.00009 -0.00006 -1.19142 D21 0.99753 -0.00000 0.00008 0.00002 0.00010 0.99763 D22 1.46916 0.00000 0.00007 0.00001 0.00008 1.46924 D23 -0.67319 0.00000 -0.00006 0.00007 0.00001 -0.67319 D24 -2.71905 -0.00000 0.00001 -0.00003 -0.00001 -2.71906 D25 -1.48205 -0.00002 0.00060 0.00001 0.00061 -1.48144 D26 2.69083 -0.00002 0.00057 0.00012 0.00069 2.69152 D27 0.62069 -0.00001 0.00052 0.00014 0.00066 0.62135 D28 0.66684 -0.00000 0.00051 -0.00000 0.00051 0.66735 D29 -1.44346 0.00001 0.00048 0.00011 0.00059 -1.44287 D30 2.76959 0.00001 0.00043 0.00013 0.00056 2.77015 D31 2.63564 -0.00001 0.00053 -0.00002 0.00051 2.63616 D32 0.52534 0.00000 0.00050 0.00008 0.00059 0.52593 D33 -1.54479 0.00001 0.00046 0.00011 0.00056 -1.54423 D34 -1.74113 -0.00002 -0.00043 -0.00007 -0.00050 -1.74164 D35 0.38889 0.00000 -0.00042 -0.00008 -0.00050 0.38839 D36 2.51227 -0.00001 -0.00041 -0.00014 -0.00055 2.51172 D37 2.79340 -0.00000 0.00070 -0.00025 0.00046 2.79385 D38 -0.29346 -0.00001 0.00080 -0.00009 0.00071 -0.29275 D39 0.73449 0.00000 0.00078 -0.00027 0.00051 0.73499 D40 -2.35237 -0.00001 0.00088 -0.00012 0.00076 -2.35161 D41 -1.46723 0.00000 0.00073 -0.00018 0.00054 -1.46668 D42 1.72910 -0.00000 0.00082 -0.00003 0.00079 1.72990 D43 0.05544 0.00000 0.00076 0.00006 0.00081 0.05625 D44 -2.05035 -0.00001 0.00147 -0.00024 0.00123 -2.04912 D45 2.13585 -0.00000 0.00139 -0.00021 0.00118 2.13703 D46 2.13137 0.00001 0.00064 0.00015 0.00079 2.13215 D47 0.02557 0.00000 0.00136 -0.00015 0.00120 0.02677 D48 -2.07141 0.00001 0.00128 -0.00012 0.00115 -2.07026 D49 -2.00057 0.00000 0.00070 0.00009 0.00078 -1.99979 D50 2.17682 -0.00000 0.00141 -0.00021 0.00120 2.17802 D51 0.07984 0.00000 0.00133 -0.00018 0.00115 0.08099 D52 0.07731 -0.00001 0.00022 -0.00002 0.00020 0.07751 D53 -3.06355 -0.00000 0.00037 0.00011 0.00048 -3.06307 D54 -3.11103 -0.00000 0.00014 -0.00015 -0.00001 -3.11104 D55 0.03129 0.00000 0.00028 -0.00002 0.00027 0.03156 D56 3.05306 0.00001 -0.00038 0.00008 -0.00030 3.05276 D57 -0.03276 0.00000 -0.00018 -0.00022 -0.00041 -0.03316 D58 -0.04424 0.00000 -0.00030 0.00021 -0.00009 -0.04433 D59 -3.13005 -0.00001 -0.00011 -0.00009 -0.00020 -3.13025 D60 3.14074 0.00001 0.00009 0.00013 0.00022 3.14096 D61 -0.00173 -0.00000 -0.00008 -0.00003 -0.00012 -0.00184 D62 3.14085 -0.00001 -0.00007 -0.00016 -0.00023 3.14062 D63 -0.01121 -0.00001 -0.00019 -0.00017 -0.00036 -0.01157 D64 -0.00003 -0.00000 0.00007 -0.00003 0.00004 0.00001 D65 3.13110 -0.00000 -0.00005 -0.00004 -0.00009 3.13101 D66 -0.00209 0.00000 0.00003 0.00008 0.00011 -0.00198 D67 -3.13837 -0.00000 -0.00002 -0.00006 -0.00009 -3.13846 D68 0.00753 -0.00000 0.00003 -0.00005 -0.00002 0.00750 D69 -3.13935 0.00000 0.00009 0.00008 0.00017 -3.13918 D70 3.11585 -0.00000 -0.00009 -0.00003 -0.00012 3.11574 D71 -0.00874 -0.00000 -0.00005 -0.00002 -0.00007 -0.00881 D72 2.94283 -0.00003 -0.00043 -0.00069 -0.00112 2.94171 D73 0.17443 0.00003 0.00035 0.00074 0.00109 0.17551 D74 -0.21642 -0.00002 -0.00048 -0.00070 -0.00118 -0.21760 D75 -2.98482 0.00003 0.00031 0.00073 0.00104 -2.98379 D76 0.00544 0.00000 0.00000 0.00005 0.00006 0.00549 D77 -3.12285 0.00001 0.00016 0.00007 0.00023 -3.12263 D78 -3.11851 0.00000 0.00005 0.00006 0.00011 -3.11840 D79 0.03638 0.00001 0.00020 0.00008 0.00028 0.03666 D80 -0.01438 0.00001 0.00002 0.00029 0.00031 -0.01407 D81 3.11441 0.00001 -0.00013 0.00028 0.00014 3.11456 D82 0.03614 -0.00001 0.00018 -0.00031 -0.00013 0.03601 D83 3.11897 -0.00000 -0.00004 0.00002 -0.00002 3.11895 D84 -0.43810 -0.00001 -0.00075 -0.00005 -0.00081 -0.43891 D85 1.65292 -0.00001 -0.00093 -0.00007 -0.00099 1.65192 D86 -2.55444 -0.00001 -0.00074 -0.00016 -0.00089 -2.55533 D87 1.65854 -0.00000 -0.00130 0.00014 -0.00116 1.65739 D88 -2.53362 -0.00000 -0.00147 0.00013 -0.00134 -2.53497 D89 -0.45779 -0.00001 -0.00128 0.00004 -0.00124 -0.45904 D90 -2.53629 0.00000 -0.00117 0.00014 -0.00103 -2.53731 D91 -0.44527 -0.00000 -0.00134 0.00013 -0.00122 -0.44649 D92 1.63056 -0.00000 -0.00115 0.00004 -0.00112 1.62945 D93 0.86633 -0.00000 -0.00064 -0.00030 -0.00094 0.86539 D94 -1.12909 -0.00002 -0.00049 -0.00030 -0.00078 -1.12987 D95 3.01408 -0.00001 -0.00060 -0.00028 -0.00088 3.01321 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.003546 0.001800 NO RMS Displacement 0.000739 0.001200 YES Predicted change in Energy=-1.594371D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.307578 -0.981741 0.109319 2 8 0 0.240050 -0.440071 1.636086 3 6 0 1.398397 -0.414317 2.480901 4 6 0 0.957819 -0.046239 3.897871 5 8 0 -0.056074 -0.922973 4.441734 6 6 0 0.567995 -2.063692 5.000950 7 7 0 0.465991 -3.173307 4.027456 8 6 0 1.219798 -4.334672 3.946819 9 7 0 2.172355 -4.770003 4.782851 10 6 0 2.678964 -5.939500 4.376682 11 7 0 2.353918 -6.668995 3.298808 12 6 0 1.398132 -6.202101 2.475216 13 7 0 1.084386 -6.916937 1.367797 14 1 0 0.260834 -6.677252 0.836639 15 1 0 1.467441 -7.846947 1.281403 16 6 0 0.774101 -4.974939 2.786249 17 7 0 -0.233636 -4.247765 2.170502 18 6 0 -0.398678 -3.203742 2.957365 19 1 0 -1.094653 -2.396790 2.786682 20 1 0 3.458785 -6.362526 5.006401 21 6 0 2.030800 -1.660354 5.312829 22 6 0 2.086815 -0.161005 4.935511 23 8 0 1.862291 0.697930 6.042199 24 1 0 0.950907 0.549487 6.345101 25 1 0 3.064640 0.124168 4.538179 26 1 0 2.737612 -2.255177 4.732285 27 1 0 2.277598 -1.799274 6.367219 28 1 0 -0.002166 -2.342980 5.891128 29 1 0 0.513511 0.952002 3.890342 30 1 0 1.904158 -1.385248 2.449421 31 1 0 2.098740 0.348362 2.119190 32 8 0 0.985364 -2.432073 0.197790 33 1 0 0.411888 -3.107861 0.631272 34 8 0 1.532949 -0.155656 -0.549382 35 1 0 1.203327 0.341728 -1.315441 36 8 0 -0.997213 -0.843997 -0.564012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.621414 0.000000 3 C 2.671377 1.433926 0.000000 4 C 3.956148 2.405404 1.528854 0.000000 5 O 4.348048 2.862262 2.493809 1.446523 0.000000 6 C 5.016621 3.750467 3.124204 2.332137 1.415424 7 N 4.492200 3.638719 3.297460 3.168161 2.346952 8 C 5.176940 4.633283 4.189273 4.296707 3.675933 9 N 6.298430 5.690715 4.986982 4.957039 4.458912 10 C 6.957963 6.610816 5.980091 6.158095 5.714037 11 N 6.834121 6.784730 6.379889 6.794767 6.334912 12 C 5.834290 5.936858 5.787788 6.333440 5.818171 13 N 6.116678 6.537176 6.604670 7.322826 6.832082 14 H 5.741953 6.288240 6.574344 7.336706 6.797711 15 H 7.060462 7.516256 7.529114 8.243583 7.762101 16 C 4.830034 4.708833 4.613270 5.055842 4.455138 17 N 3.899782 3.874081 4.177943 4.696402 4.030418 18 C 3.680687 3.129158 3.352222 3.562929 2.742743 19 H 3.337198 2.633258 3.199844 3.312472 2.447444 20 H 7.928705 7.536229 6.782665 6.883252 6.500910 21 C 5.523271 4.267823 3.157905 2.399742 2.378567 22 C 5.208783 3.791389 2.561874 1.537693 2.327312 23 O 6.359048 4.831205 3.759672 2.443358 2.978076 24 H 6.453179 4.864090 4.007644 2.518705 2.608630 25 H 5.332844 4.088865 2.701615 2.208558 3.293123 26 H 5.375735 4.372514 3.201718 2.956910 3.108677 27 H 6.611403 5.327537 4.218361 3.303426 3.149828 28 H 5.947961 4.667453 4.160645 3.188991 2.029795 29 H 4.251812 2.663517 2.153224 1.092681 2.035679 30 H 2.861462 2.079454 1.095213 2.187809 2.832935 31 H 3.002834 2.075992 1.096811 2.149678 3.413755 32 O 1.603336 2.567540 3.074823 4.402677 4.623099 33 H 2.191735 2.855920 3.413137 4.510237 4.417278 34 O 1.617973 2.555142 3.044277 4.485622 5.293865 35 H 2.140999 3.201660 3.875805 5.233490 6.027489 36 O 1.474730 2.556248 3.898085 4.936291 5.094063 6 7 8 9 10 6 C 0.000000 7 N 1.479643 0.000000 8 C 2.587159 1.386901 0.000000 9 N 3.153674 2.455959 1.340085 0.000000 10 C 4.457330 3.559639 2.211204 1.337666 0.000000 11 N 5.224521 4.039186 2.674922 2.416923 1.341503 12 C 4.918831 3.528729 2.384263 2.824094 2.307611 13 N 6.084443 4.633677 3.652093 4.177990 3.542803 14 H 6.222601 4.743525 4.010051 4.781642 4.350120 15 H 6.934701 5.512406 4.416089 4.714300 3.832349 16 C 3.663706 2.209390 1.398396 2.446127 2.662398 17 N 3.663908 2.256594 2.296808 3.589693 4.026468 18 C 2.531879 1.376108 2.208503 3.520765 4.355539 19 H 2.788967 2.139652 3.233881 4.504462 5.414710 20 H 5.180412 4.481770 3.201245 2.059370 1.087941 21 C 1.549112 2.527813 3.110576 3.157662 4.428044 22 C 2.435428 3.539152 4.375926 4.612318 5.835575 23 O 3.222725 4.582065 5.489126 5.619643 6.891762 24 H 2.963455 4.412009 5.447850 5.677106 6.997700 25 H 3.351734 4.229321 4.861523 4.980858 6.078067 26 H 2.194558 2.549511 2.691657 2.578065 3.701909 27 H 2.204393 3.262572 3.661355 3.368461 4.611378 28 H 1.093391 2.093296 3.039798 3.441985 4.734655 29 H 3.214160 4.127861 5.333944 6.024091 7.240063 30 H 2.959040 2.784902 3.377819 4.119878 5.005585 31 H 4.057798 4.325448 5.103291 5.770457 6.705978 32 O 4.835313 3.935165 4.210708 5.281823 5.712571 33 H 4.495414 3.397245 3.626381 4.805993 5.214011 34 O 5.947934 5.584986 6.146387 7.080519 7.683249 35 H 6.788703 6.437833 7.039913 8.016107 8.604162 36 O 5.908158 5.352404 6.119440 7.351777 7.993053 11 12 13 14 15 11 N 0.000000 12 C 1.345296 0.000000 13 N 2.324218 1.354918 0.000000 14 H 3.231616 2.050402 1.008869 0.000000 15 H 2.498667 2.033595 1.009512 1.738363 0.000000 16 C 2.372417 1.411412 2.424796 2.638615 3.315677 17 N 3.718987 2.564167 3.083180 2.815332 4.079004 18 C 4.438620 3.528619 4.302792 4.122827 5.277367 19 H 5.514222 4.559757 5.214707 4.895136 6.207609 20 H 2.056825 3.267862 4.380021 5.264300 4.477116 21 C 5.408065 5.392568 6.640078 6.952576 7.405653 22 C 6.715956 6.559130 7.705586 7.911790 8.532868 23 O 7.876514 7.781340 8.968911 9.168196 9.789587 24 H 7.959574 7.794868 8.974344 9.112909 9.818755 25 H 6.941774 6.859647 7.971818 8.235414 8.757643 26 H 4.656593 4.739914 5.982051 6.392592 6.692519 27 H 5.756314 5.941888 7.253168 7.645215 7.943313 28 H 5.566476 5.340610 6.523971 6.663553 7.328231 29 H 7.862353 7.346178 8.283075 8.221585 9.227028 30 H 5.370449 4.843429 5.695746 5.771212 6.580923 31 H 7.120387 6.597437 7.374149 7.374421 8.262174 32 O 5.425934 4.423817 4.636024 4.353689 5.543237 33 H 4.854781 3.734586 3.937484 3.578483 4.898551 34 O 7.609608 6.762091 7.042137 6.787529 7.906455 35 H 8.471446 7.564968 7.739647 7.401744 8.594636 36 O 7.751261 6.609377 6.704143 6.129548 7.649927 16 17 18 19 20 16 C 0.000000 17 N 1.386889 0.000000 18 C 2.131157 1.317716 0.000000 19 H 3.184194 2.132401 1.079206 0.000000 20 H 3.749934 5.113562 5.390407 6.433352 0.000000 21 C 4.353088 4.657959 3.719223 4.085610 4.923765 22 C 5.432910 5.452648 4.398748 4.442740 6.351865 23 O 6.630747 6.621393 5.463627 5.377657 7.312436 24 H 6.573886 6.468698 5.233055 5.052446 7.473788 25 H 5.858048 5.966433 5.056534 5.169399 6.515504 26 H 3.878084 4.400166 3.726451 4.300196 4.179180 27 H 5.016842 5.469354 4.556543 4.954730 4.906149 28 H 4.143679 4.186269 3.083034 3.291506 5.377516 29 H 6.034530 5.527536 4.355771 3.875392 7.963827 30 H 3.778408 3.583569 2.977916 3.182740 5.807608 31 H 5.526045 5.154318 4.422338 4.263703 7.431133 32 O 3.634683 2.945215 3.182185 3.321156 6.684984 33 H 2.874213 2.021215 2.465141 2.724166 6.246453 34 O 5.909972 5.221489 5.031828 4.801697 8.549901 35 H 6.728673 5.939706 5.778724 5.441287 9.486823 36 O 5.605932 4.432409 4.280973 3.694294 9.018846 21 22 23 24 25 21 C 0.000000 22 C 1.547111 0.000000 23 O 2.474243 1.418780 0.000000 24 H 2.667425 1.944745 0.971806 0.000000 25 H 2.203050 1.093315 2.009209 2.813136 0.000000 26 H 1.091068 2.202361 3.347074 3.695894 2.409545 27 H 1.091762 2.184057 2.552282 2.697643 2.768474 28 H 2.221116 3.168289 3.570176 3.079091 4.162041 29 H 3.339167 2.192361 2.552302 2.525703 2.759214 30 H 2.879380 2.777189 4.153244 4.452888 2.826299 31 H 3.773445 2.862039 3.945644 4.383640 2.614333 32 O 5.277510 5.368142 6.687529 6.832301 5.449471 33 H 5.160729 5.478669 6.772432 6.805482 5.722502 34 O 6.072684 5.512790 6.654774 6.954847 5.320494 35 H 6.973307 6.333064 7.395673 7.667515 6.146274 36 O 6.661273 6.342118 7.361815 7.312511 6.593053 26 27 28 29 30 26 H 0.000000 27 H 1.758541 0.000000 28 H 2.976073 2.391569 0.000000 29 H 3.992680 4.100785 3.889212 0.000000 30 H 2.581258 3.957274 4.049281 3.077806 0.000000 31 H 3.743640 4.763411 5.087695 2.452410 1.775476 32 O 4.864496 6.334995 5.779036 5.030860 2.647616 33 H 4.791072 6.172063 5.331282 5.207144 2.915464 34 O 5.809924 7.148101 6.972886 4.687997 3.262286 35 H 6.758176 8.047435 7.784312 5.286630 4.200928 36 O 6.632580 7.725212 6.701187 5.034796 4.218019 31 32 33 34 35 31 H 0.000000 32 O 3.558399 0.000000 33 H 4.123693 0.986646 0.000000 34 O 2.774063 2.457680 3.371385 0.000000 35 H 3.549436 3.167231 4.039274 0.971024 0.000000 36 O 4.266874 2.651969 2.922216 2.622165 2.610166 36 36 O 0.000000 Stoichiometry C10H14N5O6P Framework group C1[X(C10H14N5O6P)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.208720 -2.232605 0.129398 2 8 0 2.377186 -0.667339 -0.258603 3 6 0 2.029062 0.380020 0.656818 4 6 0 2.112515 1.716806 -0.080361 5 8 0 1.293214 1.780733 -1.270775 6 6 0 -0.027435 2.136878 -0.906808 7 7 0 -0.846909 0.905488 -0.868277 8 6 0 -2.055174 0.681875 -0.225169 9 7 0 -2.813183 1.555078 0.452153 10 6 0 -3.915285 0.970641 0.935013 11 7 0 -4.311845 -0.305533 0.817744 12 6 0 -3.526000 -1.159356 0.137117 13 7 0 -3.903174 -2.457034 0.039271 14 1 0 -3.424441 -3.067945 -0.605258 15 1 0 -4.832677 -2.703457 0.346544 16 6 0 -2.328493 -0.674047 -0.430804 17 7 0 -1.334251 -1.274421 -1.188759 18 6 0 -0.493718 -0.292651 -1.445678 19 1 0 0.425202 -0.387078 -2.003670 20 1 0 -4.586854 1.616379 1.496825 21 6 0 0.067756 2.847680 0.466308 22 6 0 1.588192 2.902058 0.747145 23 8 0 2.184155 4.122963 0.338298 24 1 0 2.105820 4.175034 -0.628945 25 1 0 1.810251 2.811512 1.813836 26 1 0 -0.471197 2.294042 1.236661 27 1 0 -0.352156 3.854990 0.435576 28 1 0 -0.421373 2.779090 -1.699195 29 1 0 3.138902 1.879968 -0.417793 30 1 0 1.028969 0.200453 1.065549 31 1 0 2.742485 0.390625 1.489830 32 8 0 0.694321 -2.389886 0.631934 33 1 0 0.028397 -2.283022 -0.088202 34 8 0 2.975059 -2.373072 1.547436 35 1 0 3.683166 -3.031763 1.460274 36 8 0 2.695030 -3.106427 -0.954468 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3142178 0.2374647 0.1528371 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 696 primitive gaussians, 362 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2163.7415775366 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 7.52D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-13362/484768/Gau-2426.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000004 -0.000017 -0.000103 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1456.02990441 A.U. after 7 cycles NFock= 7 Conv=0.65D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000026328 -0.000004392 -0.000026221 2 8 -0.000029577 0.000005737 0.000003539 3 6 0.000044418 -0.000006856 0.000010323 4 6 0.000015664 0.000013654 0.000010831 5 8 -0.000035874 0.000029778 0.000001943 6 6 0.000013014 -0.000063297 0.000012806 7 7 0.000006648 0.000020819 0.000003587 8 6 0.000014125 0.000010505 0.000011865 9 7 -0.000002822 0.000004506 -0.000004839 10 6 0.000013853 0.000009493 -0.000005824 11 7 -0.000011532 0.000002474 -0.000006591 12 6 -0.000005025 -0.000000221 0.000057535 13 7 0.000053850 0.000026511 -0.000066587 14 1 -0.000023579 -0.000014593 0.000011584 15 1 -0.000020722 -0.000016736 0.000010126 16 6 -0.000016389 -0.000010223 -0.000011375 17 7 0.000008802 -0.000008244 0.000015503 18 6 -0.000002337 0.000012339 -0.000007269 19 1 -0.000002805 -0.000001228 -0.000003031 20 1 -0.000005322 -0.000003163 0.000003475 21 6 0.000007053 -0.000003634 -0.000014813 22 6 -0.000007550 -0.000024005 -0.000039750 23 8 0.000004651 0.000005136 0.000040699 24 1 -0.000006476 0.000004256 -0.000010335 25 1 -0.000002615 0.000005071 0.000000804 26 1 -0.000000513 -0.000008939 0.000005243 27 1 -0.000002942 0.000007498 0.000003179 28 1 0.000001945 0.000003650 -0.000000026 29 1 -0.000003660 -0.000004548 -0.000006013 30 1 -0.000001747 0.000005924 -0.000001164 31 1 -0.000004589 -0.000003077 -0.000003141 32 8 -0.000027603 -0.000000642 0.000019960 33 1 0.000015482 0.000006561 -0.000014555 34 8 -0.000027969 -0.000006945 -0.000010556 35 1 0.000009998 0.000004831 0.000009837 36 8 0.000005818 0.000002003 -0.000000749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066587 RMS 0.000017967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043159 RMS 0.000009707 Search for a local minimum. Step number 28 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 DE= -2.03D-07 DEPred=-1.59D-07 R= 1.27D+00 Trust test= 1.27D+00 RLast= 6.91D-03 DXMaxT set to 7.81D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 ITU= 0 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00083 0.00159 0.00351 0.00527 0.00706 Eigenvalues --- 0.00828 0.01052 0.01548 0.01801 0.01984 Eigenvalues --- 0.02018 0.02075 0.02164 0.02195 0.02296 Eigenvalues --- 0.02314 0.02481 0.02814 0.03192 0.03339 Eigenvalues --- 0.03972 0.04219 0.04395 0.04878 0.04912 Eigenvalues --- 0.05448 0.05540 0.05948 0.06034 0.06500 Eigenvalues --- 0.06744 0.06906 0.07617 0.08420 0.08849 Eigenvalues --- 0.10801 0.11210 0.12313 0.13267 0.13502 Eigenvalues --- 0.14714 0.15205 0.15642 0.15952 0.15998 Eigenvalues --- 0.16001 0.16039 0.16062 0.16726 0.17352 Eigenvalues --- 0.19701 0.20672 0.21542 0.22045 0.22995 Eigenvalues --- 0.23204 0.24788 0.24978 0.24983 0.25048 Eigenvalues --- 0.25223 0.26203 0.27479 0.28156 0.29085 Eigenvalues --- 0.30007 0.34068 0.34161 0.34202 0.34243 Eigenvalues --- 0.34346 0.34356 0.34613 0.34836 0.35034 Eigenvalues --- 0.36363 0.37294 0.38256 0.38978 0.39684 Eigenvalues --- 0.42699 0.43165 0.44865 0.45322 0.45899 Eigenvalues --- 0.45976 0.46943 0.47762 0.49051 0.50223 Eigenvalues --- 0.52592 0.52896 0.53057 0.53121 0.53294 Eigenvalues --- 0.54455 0.56637 0.57226 0.59679 0.68606 Eigenvalues --- 0.86034 1.01952 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-2.98723861D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.56037 -0.32893 -0.29561 -0.00576 0.12075 RFO-DIIS coefs: -0.05082 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00072383 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.06403 0.00002 -0.00007 0.00006 -0.00000 3.06403 R2 3.02987 -0.00001 0.00004 -0.00002 0.00002 3.02988 R3 3.05753 -0.00001 0.00000 -0.00004 -0.00003 3.05749 R4 2.78684 -0.00000 0.00002 -0.00001 0.00000 2.78684 R5 2.70973 0.00003 0.00001 0.00008 0.00009 2.70981 R6 2.88912 0.00002 -0.00004 0.00004 -0.00000 2.88911 R7 2.06965 -0.00001 -0.00001 -0.00002 -0.00003 2.06962 R8 2.07267 -0.00000 0.00001 -0.00001 -0.00000 2.07267 R9 2.73353 0.00002 -0.00001 0.00005 0.00004 2.73358 R10 2.90582 -0.00001 0.00004 -0.00005 -0.00002 2.90580 R11 2.06487 -0.00000 0.00001 -0.00001 0.00001 2.06487 R12 2.67476 0.00004 0.00009 0.00009 0.00017 2.67494 R13 2.79612 -0.00003 -0.00007 -0.00007 -0.00015 2.79597 R14 2.92740 -0.00001 0.00002 -0.00001 0.00001 2.92741 R15 2.06621 -0.00000 0.00000 -0.00001 -0.00000 2.06621 R16 2.62086 -0.00001 -0.00006 0.00001 -0.00006 2.62081 R17 2.60047 0.00000 0.00001 0.00001 0.00002 2.60049 R18 2.53239 -0.00001 0.00000 -0.00001 -0.00001 2.53238 R19 2.64259 0.00000 0.00004 0.00001 0.00004 2.64263 R20 2.52782 -0.00000 0.00001 -0.00000 0.00000 2.52783 R21 2.53507 0.00000 0.00000 0.00000 0.00000 2.53508 R22 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 R23 2.54224 -0.00001 0.00001 -0.00002 -0.00001 2.54223 R24 2.56042 0.00004 0.00007 0.00008 0.00015 2.56057 R25 2.66718 -0.00000 -0.00002 -0.00000 -0.00002 2.66716 R26 1.90649 0.00001 0.00002 0.00002 0.00005 1.90653 R27 1.90770 0.00001 0.00002 0.00002 0.00004 1.90774 R28 2.62084 -0.00001 -0.00002 -0.00001 -0.00003 2.62081 R29 2.49012 0.00000 -0.00001 0.00000 -0.00001 2.49011 R30 2.03940 0.00000 -0.00000 0.00000 0.00000 2.03940 R31 2.92362 -0.00000 -0.00009 -0.00000 -0.00009 2.92353 R32 2.06182 0.00000 0.00005 -0.00001 0.00004 2.06186 R33 2.06313 0.00000 -0.00004 0.00001 -0.00003 2.06310 R34 2.68111 0.00003 -0.00003 0.00007 0.00004 2.68115 R35 2.06607 -0.00000 -0.00001 -0.00000 -0.00001 2.06606 R36 1.83645 0.00000 -0.00000 0.00001 0.00000 1.83645 R37 1.86449 -0.00002 -0.00002 -0.00004 -0.00006 1.86443 R38 1.83497 -0.00001 0.00001 -0.00002 -0.00001 1.83496 A1 1.84195 0.00000 0.00002 0.00000 0.00002 1.84197 A2 1.81762 -0.00000 0.00002 0.00001 0.00003 1.81765 A3 1.94107 0.00000 0.00002 -0.00001 0.00001 1.94108 A4 1.73569 0.00001 -0.00010 0.00001 -0.00009 1.73560 A5 2.07568 -0.00000 -0.00003 0.00005 0.00002 2.07569 A6 2.02251 -0.00001 0.00007 -0.00006 0.00002 2.02253 A7 2.12601 0.00000 -0.00006 -0.00001 -0.00007 2.12594 A8 1.89397 -0.00000 -0.00012 -0.00001 -0.00013 1.89384 A9 1.91791 0.00001 -0.00009 0.00002 -0.00007 1.91784 A10 1.91135 -0.00001 0.00007 -0.00005 0.00002 1.91136 A11 1.95320 0.00001 0.00004 0.00003 0.00008 1.95327 A12 1.89890 -0.00000 0.00012 -0.00001 0.00012 1.89902 A13 1.88821 -0.00000 -0.00003 0.00001 -0.00001 1.88819 A14 1.98726 0.00002 -0.00008 0.00004 -0.00004 1.98722 A15 1.97781 -0.00000 0.00020 -0.00002 0.00018 1.97799 A16 1.90788 -0.00001 -0.00006 -0.00002 -0.00008 1.90780 A17 1.78818 -0.00001 -0.00013 -0.00004 -0.00017 1.78801 A18 1.84553 -0.00000 0.00002 -0.00001 0.00001 1.84554 A19 1.95129 0.00001 0.00005 0.00005 0.00009 1.95139 A20 1.90495 -0.00001 0.00005 -0.00006 -0.00001 1.90494 A21 1.89025 0.00002 -0.00005 0.00001 -0.00004 1.89021 A22 1.86090 -0.00000 -0.00005 -0.00000 -0.00005 1.86085 A23 1.87298 -0.00000 0.00002 -0.00000 0.00002 1.87299 A24 1.97448 -0.00001 0.00008 -0.00004 0.00004 1.97452 A25 1.88404 0.00000 0.00004 0.00004 0.00007 1.88411 A26 1.97687 0.00000 -0.00004 0.00000 -0.00004 1.97683 A27 2.25075 -0.00003 -0.00006 -0.00005 -0.00011 2.25064 A28 2.17915 0.00003 0.00005 0.00004 0.00009 2.17924 A29 1.85228 0.00001 -0.00001 0.00002 0.00001 1.85229 A30 2.24221 -0.00000 -0.00003 0.00001 -0.00002 2.24220 A31 1.83219 0.00000 0.00000 -0.00000 0.00000 1.83219 A32 2.20878 0.00000 0.00002 -0.00001 0.00001 2.20880 A33 1.94313 -0.00000 -0.00002 0.00001 -0.00001 1.94312 A34 2.24930 -0.00000 0.00001 -0.00001 -0.00000 2.24930 A35 2.02157 0.00000 -0.00000 0.00000 -0.00000 2.02157 A36 2.01230 0.00000 -0.00000 0.00001 0.00000 2.01231 A37 2.06612 0.00000 0.00001 0.00000 0.00002 2.06613 A38 2.07349 0.00000 -0.00002 0.00001 -0.00000 2.07348 A39 2.07254 0.00000 -0.00001 0.00001 0.00000 2.07255 A40 2.13702 -0.00000 0.00002 -0.00002 -0.00000 2.13702 A41 2.08748 -0.00001 -0.00025 -0.00021 -0.00046 2.08702 A42 2.05796 -0.00000 -0.00023 -0.00017 -0.00041 2.05755 A43 2.07551 -0.00001 -0.00023 -0.00022 -0.00046 2.07505 A44 2.02647 -0.00000 -0.00001 -0.00000 -0.00001 2.02645 A45 1.93906 -0.00000 0.00000 -0.00002 -0.00001 1.93904 A46 2.31760 0.00001 0.00001 0.00002 0.00003 2.31763 A47 1.81451 0.00001 -0.00002 0.00004 0.00001 1.81452 A48 1.98578 -0.00001 0.00002 -0.00004 -0.00001 1.98577 A49 2.10792 0.00001 -0.00006 0.00005 -0.00001 2.10791 A50 2.18799 0.00000 0.00005 -0.00001 0.00003 2.18803 A51 1.81050 0.00000 -0.00006 -0.00002 -0.00008 1.81042 A52 1.94191 -0.00000 -0.00016 0.00005 -0.00011 1.94180 A53 1.95494 -0.00000 0.00012 -0.00005 0.00008 1.95502 A54 1.95532 0.00001 -0.00032 0.00015 -0.00017 1.95516 A55 1.92908 -0.00001 0.00034 -0.00013 0.00021 1.92929 A56 1.87346 0.00000 0.00008 -0.00000 0.00007 1.87353 A57 1.78270 0.00002 -0.00011 0.00005 -0.00006 1.78264 A58 1.94442 -0.00000 -0.00014 -0.00000 -0.00015 1.94427 A59 1.97355 -0.00001 0.00011 0.00002 0.00013 1.97368 A60 1.97224 -0.00002 0.00004 -0.00010 -0.00006 1.97218 A61 1.95389 0.00000 0.00004 0.00004 0.00008 1.95397 A62 1.84118 0.00000 0.00006 -0.00000 0.00006 1.84124 A63 1.87451 -0.00001 0.00000 -0.00006 -0.00006 1.87445 A64 1.98025 0.00002 0.00005 0.00009 0.00014 1.98039 A65 1.90246 0.00002 -0.00001 0.00008 0.00007 1.90254 D1 0.91549 0.00001 -0.00051 0.00018 -0.00034 0.91516 D2 -0.90359 -0.00000 -0.00041 0.00016 -0.00025 -0.90384 D3 -3.09396 0.00001 -0.00052 0.00023 -0.00029 -3.09426 D4 1.20550 0.00000 0.00053 -0.00015 0.00039 1.20589 D5 3.08450 0.00000 0.00052 -0.00013 0.00039 3.08488 D6 -0.98744 0.00000 0.00051 -0.00017 0.00034 -0.98709 D7 -2.11930 0.00001 0.00113 0.00018 0.00131 -2.11799 D8 2.26532 0.00000 0.00114 0.00017 0.00131 2.26663 D9 0.01842 0.00000 0.00121 0.00014 0.00135 0.01977 D10 -3.00012 -0.00001 0.00018 -0.00014 0.00004 -3.00008 D11 -0.85931 -0.00000 0.00010 -0.00010 0.00001 -0.85930 D12 1.21250 -0.00001 0.00006 -0.00010 -0.00004 1.21246 D13 0.97859 0.00001 -0.00007 0.00015 0.00008 0.97867 D14 3.01335 0.00001 -0.00016 0.00012 -0.00004 3.01331 D15 -1.08078 0.00001 -0.00000 0.00015 0.00015 -1.08063 D16 -1.14069 0.00000 0.00009 0.00011 0.00020 -1.14049 D17 0.89407 0.00000 0.00000 0.00008 0.00008 0.89416 D18 3.08313 0.00000 0.00016 0.00011 0.00027 3.08340 D19 3.05700 -0.00000 0.00001 0.00008 0.00009 3.05709 D20 -1.19142 -0.00000 -0.00007 0.00005 -0.00003 -1.19145 D21 0.99763 -0.00000 0.00008 0.00008 0.00017 0.99780 D22 1.46924 0.00001 0.00011 -0.00016 -0.00005 1.46919 D23 -0.67319 0.00001 0.00000 -0.00014 -0.00014 -0.67332 D24 -2.71906 0.00000 -0.00000 -0.00017 -0.00017 -2.71923 D25 -1.48144 -0.00001 0.00064 0.00003 0.00067 -1.48077 D26 2.69152 -0.00000 0.00072 0.00012 0.00084 2.69236 D27 0.62135 -0.00001 0.00067 0.00012 0.00079 0.62214 D28 0.66735 0.00000 0.00056 0.00005 0.00061 0.66796 D29 -1.44287 0.00001 0.00064 0.00014 0.00078 -1.44209 D30 2.77015 0.00001 0.00059 0.00013 0.00072 2.77088 D31 2.63616 -0.00000 0.00053 0.00003 0.00057 2.63672 D32 0.52593 0.00000 0.00062 0.00012 0.00074 0.52667 D33 -1.54423 0.00000 0.00057 0.00012 0.00068 -1.54355 D34 -1.74164 0.00000 -0.00059 0.00024 -0.00035 -1.74198 D35 0.38839 -0.00000 -0.00055 0.00020 -0.00035 0.38803 D36 2.51172 -0.00001 -0.00062 0.00020 -0.00042 2.51130 D37 2.79385 -0.00000 0.00061 -0.00022 0.00039 2.79425 D38 -0.29275 -0.00001 0.00088 -0.00036 0.00052 -0.29223 D39 0.73499 -0.00000 0.00066 -0.00020 0.00046 0.73545 D40 -2.35161 -0.00001 0.00092 -0.00034 0.00058 -2.35103 D41 -1.46668 0.00000 0.00063 -0.00020 0.00043 -1.46625 D42 1.72990 -0.00000 0.00090 -0.00034 0.00055 1.73045 D43 0.05625 0.00000 0.00089 -0.00018 0.00071 0.05696 D44 -2.04912 -0.00001 0.00139 -0.00037 0.00102 -2.04811 D45 2.13703 -0.00001 0.00132 -0.00037 0.00095 2.13798 D46 2.13215 0.00001 0.00085 -0.00019 0.00065 2.13280 D47 0.02677 0.00000 0.00135 -0.00039 0.00096 0.02773 D48 -2.07026 0.00000 0.00128 -0.00039 0.00089 -2.06936 D49 -1.99979 0.00001 0.00092 -0.00017 0.00075 -1.99904 D50 2.17802 -0.00000 0.00143 -0.00037 0.00106 2.17907 D51 0.08099 -0.00000 0.00136 -0.00037 0.00099 0.08198 D52 0.07751 -0.00001 0.00018 -0.00015 0.00003 0.07754 D53 -3.06307 -0.00001 0.00030 -0.00023 0.00008 -3.06299 D54 -3.11104 -0.00000 -0.00005 -0.00003 -0.00008 -3.11112 D55 0.03156 -0.00001 0.00008 -0.00010 -0.00003 0.03153 D56 3.05276 0.00001 -0.00019 0.00013 -0.00006 3.05270 D57 -0.03316 0.00000 -0.00038 0.00014 -0.00024 -0.03340 D58 -0.04433 0.00001 0.00003 0.00001 0.00004 -0.04429 D59 -3.13025 0.00000 -0.00016 0.00003 -0.00013 -3.13038 D60 3.14096 -0.00000 0.00009 -0.00005 0.00004 3.14101 D61 -0.00184 0.00000 -0.00006 0.00004 -0.00002 -0.00186 D62 3.14062 0.00000 -0.00007 0.00006 -0.00002 3.14060 D63 -0.01157 0.00000 -0.00016 0.00016 0.00001 -0.01156 D64 0.00001 -0.00000 0.00005 -0.00002 0.00003 0.00004 D65 3.13101 0.00000 -0.00004 0.00009 0.00005 3.13106 D66 -0.00198 -0.00000 -0.00001 -0.00008 -0.00009 -0.00207 D67 -3.13846 0.00001 0.00008 0.00019 0.00027 -3.13819 D68 0.00750 0.00000 0.00009 0.00009 0.00018 0.00768 D69 -3.13918 -0.00001 -0.00001 -0.00018 -0.00018 -3.13936 D70 3.11574 -0.00001 -0.00018 -0.00026 -0.00044 3.11530 D71 -0.00881 -0.00000 -0.00010 -0.00005 -0.00015 -0.00896 D72 2.94171 -0.00002 -0.00107 -0.00082 -0.00189 2.93982 D73 0.17551 0.00002 0.00107 0.00097 0.00204 0.17755 D74 -0.21760 -0.00002 -0.00116 -0.00103 -0.00219 -0.21979 D75 -2.98379 0.00002 0.00098 0.00075 0.00174 -2.98205 D76 0.00549 0.00000 0.00004 0.00002 0.00006 0.00555 D77 -3.12263 -0.00000 0.00014 -0.00012 0.00003 -3.12260 D78 -3.11840 0.00000 0.00013 0.00023 0.00036 -3.11804 D79 0.03666 0.00000 0.00023 0.00010 0.00033 0.03699 D80 -0.01407 -0.00000 0.00017 -0.00015 0.00002 -0.01405 D81 3.11456 0.00000 0.00007 -0.00002 0.00005 3.11461 D82 0.03601 -0.00000 -0.00012 0.00008 -0.00004 0.03597 D83 3.11895 0.00000 0.00008 0.00007 0.00014 3.11910 D84 -0.43891 -0.00000 -0.00087 0.00007 -0.00080 -0.43971 D85 1.65192 -0.00000 -0.00109 0.00005 -0.00104 1.65088 D86 -2.55533 -0.00001 -0.00095 -0.00000 -0.00095 -2.55628 D87 1.65739 0.00000 -0.00127 0.00019 -0.00107 1.65631 D88 -2.53497 0.00000 -0.00148 0.00017 -0.00131 -2.53628 D89 -0.45904 -0.00000 -0.00135 0.00012 -0.00123 -0.46026 D90 -2.53731 0.00000 -0.00115 0.00020 -0.00095 -2.53827 D91 -0.44649 0.00000 -0.00137 0.00018 -0.00119 -0.44768 D92 1.62945 -0.00000 -0.00123 0.00013 -0.00110 1.62834 D93 0.86539 -0.00000 -0.00095 -0.00047 -0.00142 0.86397 D94 -1.12987 -0.00001 -0.00075 -0.00047 -0.00122 -1.13109 D95 3.01321 -0.00001 -0.00086 -0.00046 -0.00132 3.01189 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.003145 0.001800 NO RMS Displacement 0.000724 0.001200 YES Predicted change in Energy=-1.450813D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.307627 -0.981444 0.109340 2 8 0 0.240099 -0.439829 1.636125 3 6 0 1.398560 -0.414048 2.480860 4 6 0 0.957903 -0.046102 3.897837 5 8 0 -0.055856 -0.923082 4.441614 6 6 0 0.568466 -2.063818 5.000745 7 7 0 0.466219 -3.173392 4.027345 8 6 0 1.219826 -4.334863 3.946878 9 7 0 2.172242 -4.770249 4.783031 10 6 0 2.678731 -5.939845 4.376988 11 7 0 2.353612 -6.669413 3.299182 12 6 0 1.398039 -6.202414 2.475414 13 7 0 1.084590 -6.917127 1.367737 14 1 0 0.260163 -6.678070 0.837606 15 1 0 1.466434 -7.847767 1.282516 16 6 0 0.774153 -4.975149 2.786281 17 7 0 -0.233376 -4.247842 2.170381 18 6 0 -0.398318 -3.203725 2.957132 19 1 0 -1.094208 -2.396711 2.786395 20 1 0 3.458253 -6.363062 5.006947 21 6 0 2.031331 -1.660326 5.312161 22 6 0 2.086685 -0.160785 4.935704 23 8 0 1.861107 0.697364 6.042814 24 1 0 0.949284 0.548984 6.344428 25 1 0 3.064490 0.125217 4.538931 26 1 0 2.737909 -2.254488 4.730621 27 1 0 2.278822 -1.800027 6.366270 28 1 0 -0.001375 -2.343058 5.891141 29 1 0 0.513363 0.952040 3.890241 30 1 0 1.904319 -1.384957 2.449236 31 1 0 2.098856 0.348655 2.119110 32 8 0 0.985998 -2.431522 0.197658 33 1 0 0.412834 -3.107706 0.630858 34 8 0 1.532646 -0.154992 -0.549513 35 1 0 1.202592 0.343252 -1.314821 36 8 0 -0.997295 -0.844156 -0.563836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.621412 0.000000 3 C 2.671363 1.433971 0.000000 4 C 3.956063 2.405329 1.528852 0.000000 5 O 4.347888 2.862149 2.493792 1.446546 0.000000 6 C 5.016514 3.750445 3.124199 2.332220 1.415515 7 N 4.492277 3.638878 3.297705 3.168355 2.346929 8 C 5.177280 4.633653 4.189743 4.297032 3.675919 9 N 6.298827 5.691111 4.987491 4.957395 4.458888 10 C 6.958498 6.611311 5.980684 6.158494 5.714022 11 N 6.834774 6.785308 6.380546 6.795193 6.334904 12 C 5.834881 5.937392 5.788369 6.333813 5.818170 13 N 6.117154 6.537629 6.605124 7.323145 6.832124 14 H 5.743185 6.289172 6.575272 7.337224 6.797693 15 H 7.061555 7.517079 7.529994 8.244058 7.761992 16 C 4.830459 4.709268 4.613763 5.056167 4.455142 17 N 3.899991 3.874348 4.178228 4.696581 4.030390 18 C 3.680600 3.129179 3.352299 3.562983 2.742681 19 H 3.336877 2.633038 3.199719 3.312375 2.447347 20 H 7.929364 7.536820 6.783379 6.883739 6.500919 21 C 5.522805 4.267478 3.157510 2.399641 2.378598 22 C 5.208869 3.791433 2.562014 1.537683 2.327167 23 O 6.359073 4.831127 3.759880 2.443245 2.977320 24 H 6.452152 4.863005 4.007048 2.517937 2.607295 25 H 5.333504 4.089345 2.702182 2.208634 3.293169 26 H 5.374305 4.371264 3.200391 2.956167 3.108262 27 H 6.610965 5.327363 4.218081 3.303670 3.150246 28 H 5.948000 4.667522 4.160639 3.188963 2.029884 29 H 4.251577 2.663271 2.153166 1.092684 2.035707 30 H 2.861356 2.079433 1.095197 2.187849 2.832875 31 H 3.002805 2.076044 1.096811 2.149762 3.413814 32 O 1.603345 2.567566 3.074642 4.402539 4.622988 33 H 2.191812 2.856215 3.413204 4.510397 4.417479 34 O 1.617956 2.555156 3.044380 4.485656 5.293832 35 H 2.141032 3.201201 3.875448 5.232903 6.026926 36 O 1.474732 2.556257 3.898113 4.936215 5.093826 6 7 8 9 10 6 C 0.000000 7 N 1.479566 0.000000 8 C 2.586996 1.386872 0.000000 9 N 3.153453 2.455917 1.340078 0.000000 10 C 4.457115 3.559596 2.211191 1.337668 0.000000 11 N 5.224324 4.039138 2.674902 2.416925 1.341506 12 C 4.918685 3.528704 2.384263 2.824107 2.307617 13 N 6.084384 4.633730 3.652170 4.178074 3.542874 14 H 6.222386 4.743381 4.009880 4.781444 4.349904 15 H 6.934380 5.512195 4.415895 4.714116 3.832178 16 C 3.663605 2.209387 1.398419 2.446150 2.662406 17 N 3.663860 2.256589 2.296804 3.589687 4.026457 18 C 2.531879 1.376118 2.208497 3.520751 4.355522 19 H 2.789023 2.139655 3.233869 4.504435 5.414689 20 H 5.180193 4.481727 3.201233 2.059372 1.087941 21 C 1.549116 2.527785 3.110577 3.157762 4.428088 22 C 2.435315 3.539326 4.376317 4.612786 5.836113 23 O 3.221950 4.581548 5.488853 5.619489 6.891737 24 H 2.962641 4.411157 5.447330 5.676956 6.997622 25 H 3.351908 4.230077 4.862677 4.982096 6.079475 26 H 2.194495 2.549423 2.691986 2.579104 3.702757 27 H 2.204442 3.262243 3.660646 3.367525 4.610344 28 H 1.093389 2.093283 3.039536 3.441479 4.734184 29 H 3.214289 4.127979 5.334196 6.024413 7.240429 30 H 2.958978 2.785150 3.378374 4.120508 5.006291 31 H 4.057825 4.325700 5.103800 5.771052 6.706676 32 O 4.835202 3.935358 4.211179 5.282278 5.713184 33 H 4.495535 3.397542 3.626726 4.806258 5.214288 34 O 5.947993 5.585305 6.147089 7.081363 7.684298 35 H 6.788407 6.437994 7.040635 8.016977 8.605404 36 O 5.907939 5.352211 6.119412 7.351814 7.993182 11 12 13 14 15 11 N 0.000000 12 C 1.345288 0.000000 13 N 2.324276 1.354996 0.000000 14 H 3.231402 2.050226 1.008893 0.000000 15 H 2.498509 2.033438 1.009533 1.738167 0.000000 16 C 2.372402 1.411401 2.424854 2.638458 3.315494 17 N 3.718966 2.564160 3.083238 2.815294 4.078862 18 C 4.438593 3.528610 4.302853 4.122749 5.277193 19 H 5.514199 4.559757 5.214778 4.895113 6.207459 20 H 2.056829 3.267866 4.380082 5.264068 4.476950 21 C 5.408040 5.392472 6.639937 6.952440 7.405510 22 C 6.716524 6.559614 7.706020 7.912369 8.533474 23 O 7.876515 7.781241 8.968824 9.168110 9.789559 24 H 7.959329 7.794358 8.973772 9.112095 9.818137 25 H 6.943293 6.861054 7.973148 8.237036 8.759366 26 H 4.657065 4.739971 5.981860 6.392406 6.692596 27 H 5.755306 5.941006 7.252326 7.644371 7.942272 28 H 5.566108 5.340429 6.524003 6.663253 7.327735 29 H 7.862723 7.346468 8.283303 8.221999 9.227414 30 H 5.371196 4.844058 5.696183 5.772144 6.581861 31 H 7.121148 6.598076 7.374611 7.375493 8.263242 32 O 5.426742 4.424655 4.636750 4.355403 5.544677 33 H 4.855134 3.735002 3.937758 3.579602 4.899276 34 O 7.610789 6.763107 7.042945 6.789245 7.908191 35 H 8.472977 7.566362 7.741004 7.404058 8.597009 36 O 7.751458 6.609508 6.704193 6.130236 7.650460 16 17 18 19 20 16 C 0.000000 17 N 1.386875 0.000000 18 C 2.131155 1.317711 0.000000 19 H 3.184197 2.132414 1.079206 0.000000 20 H 3.749941 5.113550 5.390389 6.433327 0.000000 21 C 4.353001 4.657780 3.719064 4.085432 4.923920 22 C 5.433310 5.452864 4.398804 4.442632 6.352520 23 O 6.630526 6.621001 5.463052 5.376937 7.312559 24 H 6.573213 6.467681 5.231886 5.050998 7.473965 25 H 5.859279 5.967377 5.057172 5.169746 6.517043 26 H 3.877988 4.399639 3.725887 4.299461 4.180386 27 H 5.016149 5.468859 4.556278 4.954681 4.905110 28 H 4.143610 4.186417 3.083297 3.291901 5.376918 29 H 6.034758 5.527595 4.355713 3.875164 7.964303 30 H 3.778935 3.583798 2.977921 3.182529 5.808453 31 H 5.526558 5.154582 4.422394 4.263563 7.432006 32 O 3.635365 2.945764 3.182346 3.321149 6.685679 33 H 2.874673 2.021789 2.465510 2.724524 6.246766 34 O 5.910731 5.221884 5.031894 4.801453 8.551160 35 H 6.729635 5.940268 5.778715 5.440833 9.488278 36 O 5.605927 4.432222 4.280603 3.693761 9.019083 21 22 23 24 25 21 C 0.000000 22 C 1.547064 0.000000 23 O 2.474173 1.418802 0.000000 24 H 2.667855 1.944726 0.971807 0.000000 25 H 2.203058 1.093311 2.009266 2.813094 0.000000 26 H 1.091087 2.202214 3.347248 3.696351 2.409646 27 H 1.091748 2.184158 2.552659 2.699259 2.768213 28 H 2.221089 3.167834 3.568755 3.077845 4.161777 29 H 3.339242 2.192422 2.552419 2.524978 2.759110 30 H 2.878940 2.777476 4.153520 4.452498 2.827268 31 H 3.773081 2.862320 3.946337 4.383488 2.614939 32 O 5.276893 5.368131 6.687420 6.831365 5.450109 33 H 5.160333 5.478852 6.772394 6.804708 5.723295 34 O 6.072391 5.513129 6.655312 6.954302 5.321402 35 H 6.972662 6.332830 7.395528 7.666198 6.146594 36 O 6.660784 6.342150 7.361696 7.311232 6.593634 26 27 28 29 30 26 H 0.000000 27 H 1.758591 0.000000 28 H 2.976295 2.391637 0.000000 29 H 3.992076 4.101394 3.889245 0.000000 30 H 2.579859 3.956727 4.049239 3.077793 0.000000 31 H 3.742290 4.763149 5.087682 2.452503 1.775454 32 O 4.862950 6.334189 5.779142 5.030611 2.647303 33 H 4.789782 6.171458 5.331683 5.207228 2.915286 34 O 5.808645 7.147794 6.973011 4.687844 3.262430 35 H 6.756687 8.046805 7.784067 5.285673 4.200863 36 O 6.631143 7.724830 6.701141 5.034601 4.217870 31 32 33 34 35 31 H 0.000000 32 O 3.558063 0.000000 33 H 4.123590 0.986612 0.000000 34 O 2.774131 2.457576 3.371316 0.000000 35 H 3.548971 3.167630 4.039616 0.971020 0.000000 36 O 4.266983 2.651991 2.922228 2.622166 2.610253 36 36 O 0.000000 Stoichiometry C10H14N5O6P Framework group C1[X(C10H14N5O6P)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.209317 -2.232213 0.129312 2 8 0 2.377498 -0.666905 -0.258639 3 6 0 2.029276 0.380325 0.656961 4 6 0 2.112409 1.717107 -0.080257 5 8 0 1.292835 1.780848 -1.270522 6 6 0 -0.027890 2.136762 -0.906247 7 7 0 -0.847136 0.905305 -0.868001 8 6 0 -2.055468 0.681585 -0.225117 9 7 0 -2.813645 1.554725 0.452086 10 6 0 -3.915761 0.970181 0.934791 11 7 0 -4.312220 -0.306015 0.817389 12 6 0 -3.526160 -1.159793 0.136968 13 7 0 -3.903020 -2.457667 0.039440 14 1 0 -3.424931 -3.067872 -0.606275 15 1 0 -4.833182 -2.703553 0.345212 16 6 0 -2.328616 -0.674391 -0.430771 17 7 0 -1.334175 -1.274661 -1.188522 18 6 0 -0.493683 -0.292823 -1.445289 19 1 0 0.425296 -0.387115 -2.003206 20 1 0 -4.587603 1.615916 1.496280 21 6 0 0.067482 2.847141 0.467079 22 6 0 1.587996 2.902441 0.747054 23 8 0 2.183081 4.123412 0.337050 24 1 0 2.105147 4.174222 -0.630294 25 1 0 1.810756 2.812627 1.813656 26 1 0 -0.470471 2.292587 1.237499 27 1 0 -0.353358 3.854070 0.437063 28 1 0 -0.421989 2.779236 -1.698340 29 1 0 3.138720 1.880286 -0.417922 30 1 0 1.029272 0.200472 1.065742 31 1 0 2.742755 0.390957 1.489924 32 8 0 0.695144 -2.389678 0.632501 33 1 0 0.028829 -2.283183 -0.087281 34 8 0 2.976148 -2.372748 1.547058 35 1 0 3.685058 -3.030494 1.459332 36 8 0 2.695271 -3.105927 -0.954804 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3142451 0.2374358 0.1528250 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 696 primitive gaussians, 362 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2163.7257635911 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 7.53D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-13362/484768/Gau-2426.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000004 -0.000017 -0.000082 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1456.02990460 A.U. after 7 cycles NFock= 7 Conv=0.77D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000018060 -0.000020644 -0.000039121 2 8 -0.000014113 0.000006787 0.000013202 3 6 0.000022129 -0.000010024 0.000000342 4 6 0.000016717 -0.000000332 0.000012352 5 8 -0.000029089 0.000010949 0.000010043 6 6 0.000003280 -0.000012978 0.000008905 7 7 0.000004369 0.000015278 -0.000006496 8 6 0.000021892 -0.000001038 0.000001171 9 7 -0.000000139 0.000006592 -0.000012268 10 6 -0.000008804 -0.000007970 0.000017988 11 7 -0.000009495 0.000007212 -0.000013893 12 6 0.000007851 0.000006988 0.000052092 13 7 0.000036034 0.000018958 -0.000053672 14 1 -0.000019968 -0.000013678 0.000007774 15 1 -0.000014608 -0.000014015 0.000005857 16 6 -0.000004040 -0.000009844 0.000000887 17 7 0.000006185 -0.000003672 0.000003434 18 6 -0.000009616 0.000007482 -0.000001128 19 1 0.000000100 -0.000001288 -0.000006298 20 1 0.000003791 0.000003147 -0.000003686 21 6 0.000012213 -0.000022483 -0.000035833 22 6 -0.000016515 -0.000000618 -0.000028932 23 8 0.000008567 0.000006538 0.000030805 24 1 -0.000003857 -0.000000802 -0.000003747 25 1 0.000000607 0.000001010 -0.000002541 26 1 -0.000001155 -0.000008862 0.000014783 27 1 -0.000002169 0.000014148 0.000006918 28 1 -0.000002427 0.000003808 -0.000001690 29 1 -0.000001654 -0.000005220 0.000003192 30 1 0.000002976 0.000001032 0.000004330 31 1 -0.000008679 0.000001135 0.000000706 32 8 -0.000011667 0.000007372 0.000015160 33 1 -0.000005483 0.000010647 -0.000004769 34 8 -0.000014840 -0.000002273 -0.000009331 35 1 0.000005483 0.000001057 0.000006284 36 8 0.000008064 0.000005600 0.000007179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053672 RMS 0.000014165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040585 RMS 0.000009863 Search for a local minimum. Step number 29 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 DE= -1.86D-07 DEPred=-1.45D-07 R= 1.28D+00 Trust test= 1.28D+00 RLast= 7.28D-03 DXMaxT set to 7.81D-01 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 1 0 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00083 0.00169 0.00357 0.00539 0.00652 Eigenvalues --- 0.00679 0.00947 0.01494 0.01662 0.01954 Eigenvalues --- 0.02020 0.02079 0.02167 0.02192 0.02309 Eigenvalues --- 0.02313 0.02481 0.02965 0.03211 0.03227 Eigenvalues --- 0.03965 0.04205 0.04376 0.04883 0.04935 Eigenvalues --- 0.05458 0.05493 0.05952 0.06105 0.06548 Eigenvalues --- 0.06745 0.06929 0.07649 0.08428 0.08839 Eigenvalues --- 0.10865 0.11208 0.12315 0.13278 0.13518 Eigenvalues --- 0.14776 0.15281 0.15694 0.15899 0.15998 Eigenvalues --- 0.16000 0.16040 0.16077 0.16920 0.17233 Eigenvalues --- 0.19745 0.20724 0.21532 0.22170 0.23134 Eigenvalues --- 0.23388 0.24855 0.24982 0.24994 0.25090 Eigenvalues --- 0.25235 0.26240 0.27478 0.28167 0.28991 Eigenvalues --- 0.30037 0.34079 0.34160 0.34224 0.34243 Eigenvalues --- 0.34348 0.34395 0.34627 0.34830 0.35034 Eigenvalues --- 0.36383 0.37429 0.38409 0.39071 0.39625 Eigenvalues --- 0.42605 0.42949 0.44985 0.45327 0.45906 Eigenvalues --- 0.45987 0.46933 0.47743 0.48985 0.50230 Eigenvalues --- 0.52487 0.52682 0.53053 0.53112 0.53321 Eigenvalues --- 0.54451 0.56632 0.57227 0.59028 0.66313 Eigenvalues --- 0.85976 1.06777 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.96169741D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.58983 -0.17223 -0.49752 0.02173 0.05819 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00047107 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.06403 0.00002 -0.00002 0.00005 0.00003 3.06405 R2 3.02988 -0.00002 0.00003 -0.00005 -0.00002 3.02986 R3 3.05749 -0.00001 -0.00005 0.00000 -0.00005 3.05745 R4 2.78684 -0.00001 0.00000 -0.00001 -0.00001 2.78683 R5 2.70981 0.00002 0.00010 -0.00000 0.00010 2.70991 R6 2.88911 0.00001 0.00000 0.00001 0.00001 2.88912 R7 2.06962 0.00000 -0.00003 0.00001 -0.00002 2.06960 R8 2.07267 -0.00001 -0.00000 -0.00001 -0.00001 2.07266 R9 2.73358 0.00001 0.00005 0.00001 0.00006 2.73363 R10 2.90580 -0.00001 -0.00003 -0.00003 -0.00007 2.90573 R11 2.06487 -0.00000 0.00000 -0.00001 -0.00000 2.06487 R12 2.67494 0.00002 0.00017 -0.00003 0.00014 2.67508 R13 2.79597 -0.00001 -0.00014 0.00002 -0.00012 2.79585 R14 2.92741 -0.00001 -0.00002 0.00003 0.00001 2.92742 R15 2.06621 -0.00000 -0.00001 0.00000 -0.00001 2.06620 R16 2.62081 0.00001 -0.00004 0.00002 -0.00002 2.62078 R17 2.60049 0.00001 0.00002 -0.00000 0.00002 2.60051 R18 2.53238 -0.00001 -0.00001 -0.00001 -0.00002 2.53237 R19 2.64263 -0.00001 0.00003 0.00000 0.00004 2.64266 R20 2.52783 -0.00000 0.00000 -0.00000 -0.00000 2.52782 R21 2.53508 0.00000 0.00001 0.00000 0.00001 2.53509 R22 2.05591 -0.00000 -0.00000 -0.00000 -0.00000 2.05591 R23 2.54223 -0.00001 -0.00002 -0.00002 -0.00004 2.54219 R24 2.56057 0.00004 0.00012 0.00006 0.00018 2.56075 R25 2.66716 -0.00000 -0.00001 -0.00001 -0.00002 2.66714 R26 1.90653 0.00001 0.00004 0.00002 0.00005 1.90659 R27 1.90774 0.00001 0.00003 0.00002 0.00005 1.90779 R28 2.62081 0.00000 -0.00003 0.00000 -0.00003 2.62078 R29 2.49011 0.00001 -0.00001 0.00000 -0.00001 2.49011 R30 2.03940 -0.00000 0.00001 -0.00000 0.00000 2.03941 R31 2.92353 -0.00000 -0.00005 -0.00000 -0.00005 2.92348 R32 2.06186 -0.00000 0.00002 -0.00002 0.00000 2.06186 R33 2.06310 0.00000 -0.00001 0.00000 -0.00001 2.06310 R34 2.68115 0.00002 0.00007 0.00002 0.00009 2.68124 R35 2.06606 0.00000 -0.00001 0.00001 -0.00000 2.06605 R36 1.83645 0.00000 0.00000 0.00000 0.00001 1.83646 R37 1.86443 -0.00001 -0.00008 0.00001 -0.00007 1.86436 R38 1.83496 -0.00001 -0.00002 -0.00000 -0.00002 1.83494 A1 1.84197 -0.00002 -0.00002 -0.00005 -0.00007 1.84190 A2 1.81765 0.00001 -0.00006 0.00007 0.00001 1.81766 A3 1.94108 -0.00000 0.00008 -0.00006 0.00002 1.94111 A4 1.73560 0.00002 0.00004 -0.00003 0.00001 1.73561 A5 2.07569 0.00000 -0.00006 0.00006 0.00001 2.07570 A6 2.02253 -0.00001 0.00001 0.00000 0.00001 2.02254 A7 2.12594 0.00002 -0.00005 -0.00004 -0.00009 2.12585 A8 1.89384 -0.00001 -0.00013 0.00006 -0.00008 1.89377 A9 1.91784 0.00002 -0.00006 0.00006 -0.00000 1.91784 A10 1.91136 -0.00001 0.00003 -0.00007 -0.00004 1.91132 A11 1.95327 -0.00001 0.00007 -0.00002 0.00005 1.95333 A12 1.89902 0.00000 0.00010 -0.00005 0.00005 1.89906 A13 1.88819 0.00000 0.00000 0.00002 0.00002 1.88822 A14 1.98722 -0.00000 -0.00001 0.00003 0.00002 1.98724 A15 1.97799 -0.00000 0.00007 -0.00003 0.00004 1.97803 A16 1.90780 0.00000 -0.00008 0.00004 -0.00005 1.90775 A17 1.78801 0.00001 -0.00011 0.00004 -0.00007 1.78795 A18 1.84554 -0.00000 0.00001 -0.00004 -0.00003 1.84551 A19 1.95139 -0.00000 0.00012 -0.00003 0.00009 1.95148 A20 1.90494 -0.00001 -0.00001 -0.00008 -0.00008 1.90486 A21 1.89021 0.00003 0.00001 -0.00003 -0.00002 1.89019 A22 1.86085 0.00001 -0.00005 0.00003 -0.00002 1.86083 A23 1.87299 -0.00001 0.00004 -0.00011 -0.00007 1.87292 A24 1.97452 -0.00004 0.00002 0.00002 0.00003 1.97455 A25 1.88411 0.00001 0.00003 0.00005 0.00008 1.88419 A26 1.97683 0.00001 -0.00005 0.00003 -0.00002 1.97681 A27 2.25064 -0.00004 -0.00012 0.00004 -0.00008 2.25056 A28 2.17924 0.00004 0.00011 -0.00001 0.00010 2.17934 A29 1.85229 0.00000 0.00002 -0.00002 -0.00000 1.85229 A30 2.24220 -0.00001 -0.00001 0.00001 -0.00000 2.24220 A31 1.83219 0.00000 -0.00000 0.00001 0.00000 1.83219 A32 2.20880 0.00000 0.00001 -0.00001 -0.00000 2.20880 A33 1.94312 0.00000 -0.00001 0.00002 0.00001 1.94312 A34 2.24930 -0.00001 -0.00000 -0.00002 -0.00002 2.24927 A35 2.02157 0.00000 0.00000 0.00001 0.00001 2.02158 A36 2.01231 0.00000 0.00000 0.00001 0.00001 2.01232 A37 2.06613 0.00000 0.00001 0.00001 0.00001 2.06615 A38 2.07348 0.00000 0.00000 0.00000 0.00001 2.07349 A39 2.07255 0.00000 0.00001 0.00001 0.00001 2.07256 A40 2.13702 -0.00000 -0.00001 -0.00001 -0.00002 2.13700 A41 2.08702 -0.00000 -0.00037 -0.00012 -0.00050 2.08652 A42 2.05755 -0.00000 -0.00031 -0.00012 -0.00044 2.05711 A43 2.07505 -0.00001 -0.00036 -0.00015 -0.00052 2.07453 A44 2.02645 -0.00000 -0.00002 0.00000 -0.00001 2.02644 A45 1.93904 -0.00000 -0.00002 0.00001 -0.00001 1.93904 A46 2.31763 0.00000 0.00003 -0.00001 0.00002 2.31765 A47 1.81452 0.00001 0.00003 -0.00002 0.00002 1.81454 A48 1.98577 -0.00001 -0.00003 0.00003 -0.00001 1.98576 A49 2.10791 0.00001 0.00003 -0.00001 0.00002 2.10792 A50 2.18803 -0.00000 0.00002 -0.00002 -0.00000 2.18802 A51 1.81042 -0.00000 -0.00003 -0.00001 -0.00004 1.81037 A52 1.94180 -0.00000 -0.00005 0.00006 0.00002 1.94181 A53 1.95502 0.00001 -0.00002 0.00000 -0.00002 1.95500 A54 1.95516 0.00001 0.00001 0.00008 0.00009 1.95525 A55 1.92929 -0.00001 0.00004 -0.00011 -0.00008 1.92921 A56 1.87353 -0.00000 0.00005 -0.00001 0.00003 1.87356 A57 1.78264 0.00001 -0.00000 -0.00000 -0.00000 1.78264 A58 1.94427 0.00001 -0.00009 0.00003 -0.00006 1.94421 A59 1.97368 -0.00000 0.00008 0.00000 0.00008 1.97375 A60 1.97218 -0.00001 -0.00009 -0.00005 -0.00014 1.97205 A61 1.95397 -0.00000 0.00008 -0.00000 0.00008 1.95405 A62 1.84124 0.00000 0.00002 0.00001 0.00003 1.84127 A63 1.87445 -0.00001 -0.00007 -0.00002 -0.00008 1.87437 A64 1.98039 -0.00002 0.00016 -0.00002 0.00013 1.98052 A65 1.90254 0.00001 0.00015 -0.00004 0.00010 1.90264 D1 0.91516 0.00003 -0.00026 0.00050 0.00024 0.91540 D2 -0.90384 0.00001 -0.00027 0.00052 0.00025 -0.90360 D3 -3.09426 0.00001 -0.00029 0.00051 0.00022 -3.09404 D4 1.20589 -0.00001 0.00062 -0.00053 0.00009 1.20598 D5 3.08488 0.00000 0.00056 -0.00047 0.00009 3.08497 D6 -0.98709 0.00001 0.00057 -0.00045 0.00012 -0.98698 D7 -2.11799 -0.00000 -0.00017 0.00029 0.00012 -2.11786 D8 2.26663 0.00001 -0.00014 0.00033 0.00019 2.26681 D9 0.01977 -0.00000 -0.00011 0.00027 0.00016 0.01993 D10 -3.00008 0.00001 0.00002 -0.00016 -0.00014 -3.00022 D11 -0.85930 0.00001 -0.00003 -0.00010 -0.00013 -0.85943 D12 1.21246 0.00001 -0.00005 -0.00008 -0.00013 1.21233 D13 0.97867 0.00001 -0.00000 0.00012 0.00012 0.97879 D14 3.01331 0.00002 -0.00010 0.00017 0.00008 3.01339 D15 -1.08063 0.00001 0.00005 0.00013 0.00019 -1.08044 D16 -1.14049 -0.00000 0.00012 0.00002 0.00014 -1.14035 D17 0.89416 0.00001 0.00003 0.00007 0.00010 0.89425 D18 3.08340 0.00000 0.00018 0.00003 0.00021 3.08361 D19 3.05709 -0.00000 0.00001 0.00004 0.00005 3.05715 D20 -1.19145 0.00000 -0.00008 0.00009 0.00001 -1.19144 D21 0.99780 0.00000 0.00007 0.00005 0.00012 0.99792 D22 1.46919 0.00001 -0.00006 -0.00009 -0.00015 1.46904 D23 -0.67332 0.00001 -0.00008 -0.00009 -0.00017 -0.67349 D24 -2.71923 0.00001 -0.00017 -0.00006 -0.00023 -2.71946 D25 -1.48077 0.00000 0.00036 -0.00006 0.00031 -1.48047 D26 2.69236 0.00001 0.00051 -0.00001 0.00050 2.69286 D27 0.62214 0.00000 0.00049 -0.00006 0.00044 0.62258 D28 0.66796 -0.00000 0.00032 -0.00001 0.00030 0.66827 D29 -1.44209 0.00001 0.00046 0.00003 0.00049 -1.44160 D30 2.77088 0.00000 0.00045 -0.00001 0.00044 2.77131 D31 2.63672 -0.00000 0.00032 -0.00005 0.00027 2.63699 D32 0.52667 0.00001 0.00047 -0.00001 0.00046 0.52713 D33 -1.54355 0.00000 0.00045 -0.00005 0.00040 -1.54315 D34 -1.74198 0.00002 -0.00016 0.00014 -0.00002 -1.74200 D35 0.38803 -0.00001 -0.00017 0.00016 -0.00000 0.38803 D36 2.51130 0.00000 -0.00023 0.00016 -0.00007 2.51123 D37 2.79425 -0.00000 0.00043 -0.00022 0.00021 2.79446 D38 -0.29223 -0.00000 0.00021 -0.00034 -0.00012 -0.29236 D39 0.73545 -0.00000 0.00047 -0.00024 0.00023 0.73568 D40 -2.35103 -0.00001 0.00026 -0.00036 -0.00011 -2.35114 D41 -1.46625 0.00000 0.00050 -0.00033 0.00016 -1.46609 D42 1.73045 0.00000 0.00028 -0.00046 -0.00017 1.73028 D43 0.05696 -0.00000 0.00035 -0.00019 0.00016 0.05713 D44 -2.04811 -0.00001 0.00038 -0.00030 0.00008 -2.04803 D45 2.13798 -0.00001 0.00036 -0.00033 0.00004 2.13802 D46 2.13280 0.00001 0.00034 -0.00020 0.00015 2.13295 D47 0.02773 0.00000 0.00037 -0.00031 0.00006 0.02779 D48 -2.06936 0.00000 0.00036 -0.00034 0.00002 -2.06935 D49 -1.99904 0.00000 0.00036 -0.00009 0.00027 -1.99877 D50 2.17907 -0.00001 0.00039 -0.00021 0.00018 2.17925 D51 0.08198 -0.00001 0.00037 -0.00023 0.00014 0.08212 D52 0.07754 -0.00000 -0.00029 -0.00002 -0.00031 0.07723 D53 -3.06299 -0.00001 -0.00012 -0.00016 -0.00028 -3.06327 D54 -3.11112 -0.00000 -0.00011 0.00009 -0.00002 -3.11114 D55 0.03153 -0.00000 0.00006 -0.00005 0.00001 0.03154 D56 3.05270 0.00000 0.00021 0.00013 0.00034 3.05304 D57 -0.03340 0.00000 -0.00001 0.00020 0.00019 -0.03321 D58 -0.04429 0.00000 0.00005 0.00003 0.00008 -0.04421 D59 -3.13038 0.00000 -0.00018 0.00010 -0.00008 -3.13046 D60 3.14101 -0.00001 0.00014 -0.00015 -0.00001 3.14100 D61 -0.00186 -0.00000 -0.00006 0.00002 -0.00004 -0.00190 D62 3.14060 0.00000 -0.00015 0.00007 -0.00008 3.14052 D63 -0.01156 0.00000 -0.00015 0.00006 -0.00009 -0.01165 D64 0.00004 -0.00000 0.00001 -0.00007 -0.00006 -0.00001 D65 3.13106 0.00000 0.00002 -0.00008 -0.00006 3.13100 D66 -0.00207 0.00001 0.00002 0.00004 0.00007 -0.00200 D67 -3.13819 -0.00001 0.00011 -0.00005 0.00006 -3.13812 D68 0.00768 -0.00000 0.00006 -0.00004 0.00002 0.00770 D69 -3.13936 0.00001 -0.00003 0.00005 0.00002 -3.13934 D70 3.11530 -0.00000 -0.00029 -0.00002 -0.00031 3.11498 D71 -0.00896 0.00000 -0.00011 -0.00002 -0.00013 -0.00908 D72 2.93982 -0.00002 -0.00147 -0.00067 -0.00213 2.93768 D73 0.17755 0.00002 0.00161 0.00050 0.00211 0.17966 D74 -0.21979 -0.00002 -0.00166 -0.00067 -0.00233 -0.22212 D75 -2.98205 0.00001 0.00142 0.00049 0.00192 -2.98014 D76 0.00555 0.00000 0.00008 0.00006 0.00014 0.00569 D77 -3.12260 -0.00000 0.00007 0.00008 0.00014 -3.12246 D78 -3.11804 0.00000 0.00027 0.00007 0.00034 -3.11770 D79 0.03699 0.00000 0.00026 0.00008 0.00034 0.03733 D80 -0.01405 -0.00000 0.00017 -0.00004 0.00013 -0.01392 D81 3.11461 0.00000 0.00018 -0.00005 0.00013 3.11473 D82 0.03597 -0.00000 -0.00013 0.00001 -0.00013 0.03585 D83 3.11910 -0.00000 0.00011 -0.00007 0.00004 3.11913 D84 -0.43971 0.00000 -0.00041 0.00013 -0.00029 -0.43999 D85 1.65088 0.00001 -0.00056 0.00014 -0.00042 1.65046 D86 -2.55628 0.00000 -0.00054 0.00013 -0.00042 -2.55670 D87 1.65631 0.00000 -0.00048 0.00024 -0.00025 1.65607 D88 -2.53628 0.00001 -0.00063 0.00025 -0.00038 -2.53666 D89 -0.46026 0.00000 -0.00061 0.00024 -0.00038 -0.46064 D90 -2.53827 0.00000 -0.00039 0.00019 -0.00020 -2.53847 D91 -0.44768 0.00001 -0.00054 0.00020 -0.00034 -0.44801 D92 1.62834 0.00000 -0.00052 0.00019 -0.00033 1.62801 D93 0.86397 -0.00000 -0.00104 -0.00010 -0.00113 0.86284 D94 -1.13109 -0.00001 -0.00092 -0.00008 -0.00101 -1.13210 D95 3.01189 0.00000 -0.00098 -0.00006 -0.00105 3.01084 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002291 0.001800 NO RMS Displacement 0.000471 0.001200 YES Predicted change in Energy=-9.718148D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.307777 -0.981118 0.109285 2 8 0 0.240099 -0.439708 1.636151 3 6 0 1.398613 -0.414001 2.480901 4 6 0 0.957876 -0.046087 3.897869 5 8 0 -0.055840 -0.923167 4.441649 6 6 0 0.568694 -2.063954 5.000632 7 7 0 0.466422 -3.173386 4.027170 8 6 0 1.220026 -4.334845 3.946710 9 7 0 2.172604 -4.770103 4.782732 10 6 0 2.679035 -5.939746 4.376759 11 7 0 2.353752 -6.669422 3.299069 12 6 0 1.398099 -6.202507 2.475379 13 7 0 1.084727 -6.917202 1.367552 14 1 0 0.259115 -6.679024 0.838818 15 1 0 1.465428 -7.848441 1.283487 16 6 0 0.774163 -4.975280 2.786246 17 7 0 -0.233544 -4.248118 2.170504 18 6 0 -0.398309 -3.203862 2.957102 19 1 0 -1.094298 -2.396920 2.786416 20 1 0 3.458641 -6.362896 5.006656 21 6 0 2.031553 -1.660314 5.311916 22 6 0 2.086552 -0.160699 4.935808 23 8 0 1.860426 0.697018 6.043205 24 1 0 0.948265 0.548851 6.343914 25 1 0 3.064336 0.125758 4.539317 26 1 0 2.738147 -2.254279 4.730191 27 1 0 2.279175 -1.800120 6.365977 28 1 0 -0.001025 -2.343239 5.891088 29 1 0 0.513192 0.951986 3.890191 30 1 0 1.904338 -1.384913 2.449220 31 1 0 2.098890 0.348706 2.119145 32 8 0 0.985924 -2.431290 0.197599 33 1 0 0.412669 -3.107518 0.630531 34 8 0 1.533004 -0.154779 -0.549260 35 1 0 1.203215 0.343745 -1.314488 36 8 0 -0.997017 -0.843583 -0.564083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.621427 0.000000 3 C 2.671350 1.434022 0.000000 4 C 3.956044 2.405309 1.528859 0.000000 5 O 4.347983 2.862190 2.493836 1.446577 0.000000 6 C 5.016561 3.750450 3.124124 2.332237 1.415591 7 N 4.492330 3.638844 3.297595 3.168318 2.346921 8 C 5.177404 4.633684 4.189690 4.297039 3.675914 9 N 6.298817 5.691034 4.987295 4.957304 4.458835 10 C 6.958605 6.611335 5.980603 6.158485 5.714002 11 N 6.835023 6.785437 6.380594 6.795263 6.334909 12 C 5.835247 5.937602 5.788509 6.333939 5.818212 13 N 6.117514 6.537848 6.605277 7.323306 6.832233 14 H 5.744625 6.290085 6.576124 7.337705 6.797755 15 H 7.062508 7.517654 7.530548 8.244351 7.761936 16 C 4.830835 4.709496 4.613940 5.056323 4.455209 17 N 3.900633 3.874772 4.178605 4.696843 4.030506 18 C 3.680925 3.129380 3.352465 3.563119 2.742760 19 H 3.337265 2.633325 3.199987 3.312576 2.447477 20 H 7.929421 7.536808 6.783252 6.883698 6.500881 21 C 5.522688 4.267368 3.157302 2.399591 2.378646 22 C 5.208882 3.791433 2.562028 1.537648 2.327100 23 O 6.359109 4.831121 3.760006 2.443208 2.976921 24 H 6.451483 4.862281 4.006591 2.517375 2.606468 25 H 5.333759 4.089553 2.702416 2.208656 3.293218 26 H 5.374050 4.371041 3.200044 2.956051 3.108292 27 H 6.610853 5.327270 4.217882 3.303637 3.150298 28 H 5.948107 4.667554 4.160567 3.188937 2.029897 29 H 4.251393 2.663098 2.153135 1.092682 2.035707 30 H 2.861356 2.079468 1.095186 2.187883 2.832893 31 H 3.002675 2.076050 1.096803 2.149799 3.413876 32 O 1.603335 2.567506 3.074611 4.402497 4.622950 33 H 2.191866 2.856267 3.413355 4.510555 4.417637 34 O 1.617931 2.555154 3.044197 4.485482 5.293772 35 H 2.141074 3.201197 3.875220 5.232669 6.026889 36 O 1.474729 2.556286 3.898142 4.936256 5.094066 6 7 8 9 10 6 C 0.000000 7 N 1.479502 0.000000 8 C 2.586876 1.386859 0.000000 9 N 3.153291 2.455898 1.340070 0.000000 10 C 4.456963 3.559581 2.211189 1.337667 0.000000 11 N 5.224182 4.039110 2.674888 2.416916 1.341510 12 C 4.918581 3.528690 2.384258 2.824096 2.307614 13 N 6.084371 4.633791 3.652250 4.178153 3.542959 14 H 6.222170 4.743212 4.009678 4.781200 4.349662 15 H 6.934088 5.511982 4.415692 4.713913 3.832008 16 C 3.663542 2.209393 1.398438 2.446158 2.662416 17 N 3.663848 2.256592 2.296801 3.589673 4.026448 18 C 2.531896 1.376130 2.208496 3.520742 4.355517 19 H 2.789115 2.139677 3.233872 4.504434 5.414688 20 H 5.180032 4.481712 3.201231 2.059375 1.087940 21 C 1.549121 2.527765 3.110543 3.157645 4.428013 22 C 2.435256 3.539312 4.376377 4.612748 5.836177 23 O 3.221567 4.581230 5.488629 5.619222 6.891575 24 H 2.962302 4.410728 5.447102 5.676933 6.997654 25 H 3.351996 4.230343 4.863090 4.982358 6.079903 26 H 2.194513 2.549457 2.692079 2.579141 3.702847 27 H 2.204432 3.262201 3.660530 3.367317 4.610139 28 H 1.093386 2.093285 3.039418 3.441334 4.734002 29 H 3.214351 4.127911 5.334172 6.024332 7.240414 30 H 2.958841 2.784989 3.378292 4.120285 5.006202 31 H 4.057757 4.325580 5.103728 5.770817 6.706565 32 O 4.835094 3.935251 4.211194 5.282205 5.713253 33 H 4.495681 3.397703 3.627010 4.806489 5.214610 34 O 5.947785 5.585096 6.146923 7.080992 7.684068 35 H 6.788252 6.437886 7.040574 8.016685 8.605265 36 O 5.908198 5.352498 6.119758 7.352040 7.993507 11 12 13 14 15 11 N 0.000000 12 C 1.345269 0.000000 13 N 2.324344 1.355090 0.000000 14 H 3.231165 2.050045 1.008922 0.000000 15 H 2.498355 2.033282 1.009558 1.737946 0.000000 16 C 2.372384 1.411389 2.424912 2.638275 3.315295 17 N 3.718935 2.564146 3.083274 2.815210 4.078680 18 C 4.438568 3.528599 4.302901 4.122631 5.276989 19 H 5.514176 4.559745 5.214812 4.895026 6.207259 20 H 2.056840 3.267862 4.380160 5.263818 4.476799 21 C 5.408006 5.392470 6.639982 6.952524 7.405515 22 C 6.716680 6.559811 7.706259 7.912864 8.533851 23 O 7.876426 7.781168 8.968823 9.168197 9.789576 24 H 7.959267 7.794149 8.973558 9.111706 9.817835 25 H 6.943891 6.861715 7.973846 8.238205 8.760410 26 H 4.657183 4.740086 5.981971 6.392711 6.692849 27 H 5.755136 5.940881 7.252274 7.644203 7.942045 28 H 5.565913 5.340277 6.523983 6.662742 7.327189 29 H 7.862757 7.346532 8.283385 8.222393 9.227631 30 H 5.371243 4.844190 5.696313 5.773020 6.582459 31 H 7.121187 6.598213 7.374743 7.376517 8.263947 32 O 5.426954 4.424957 4.637019 4.356909 5.545683 33 H 4.855519 3.735438 3.938090 3.580869 4.900102 34 O 7.610772 6.763259 7.043116 6.790828 7.909233 35 H 8.473084 7.566670 7.741364 7.405899 8.598264 36 O 7.751903 6.610067 6.704753 6.131752 7.651483 16 17 18 19 20 16 C 0.000000 17 N 1.386859 0.000000 18 C 2.131151 1.317708 0.000000 19 H 3.184193 2.132411 1.079208 0.000000 20 H 3.749950 5.113539 5.390383 6.433326 0.000000 21 C 4.353050 4.657882 3.719129 4.085546 4.923824 22 C 5.433523 5.453140 4.398937 4.442789 6.352550 23 O 6.630439 6.620943 5.462854 5.376758 7.312394 24 H 6.572925 6.467220 5.231311 5.050290 7.474121 25 H 5.859927 5.968089 5.057636 5.170185 6.517401 26 H 3.878144 4.399811 3.725977 4.299563 4.180463 27 H 5.016092 5.468862 4.556297 4.954771 4.904877 28 H 4.143501 4.186331 3.083306 3.291978 5.376723 29 H 6.034839 5.527750 4.355750 3.875244 7.964274 30 H 3.779103 3.584155 2.978037 3.182716 5.808325 31 H 5.526731 5.154966 4.422546 4.263820 7.431840 32 O 3.635632 2.946238 3.182424 3.321216 6.685722 33 H 2.875121 2.022394 2.465745 2.724654 6.247072 34 O 5.910895 5.222379 5.032043 4.801734 8.550848 35 H 6.729943 5.940930 5.779002 5.441251 9.488036 36 O 5.606488 4.433026 4.281135 3.694342 9.019359 21 22 23 24 25 21 C 0.000000 22 C 1.547038 0.000000 23 O 2.474082 1.418852 0.000000 24 H 2.668134 1.944716 0.971811 0.000000 25 H 2.203089 1.093309 2.009332 2.813065 0.000000 26 H 1.091089 2.202256 3.347321 3.696663 2.409857 27 H 1.091745 2.184076 2.552495 2.699902 2.768062 28 H 2.221080 3.167652 3.568095 3.077400 4.161691 29 H 3.339286 2.192452 2.552551 2.524394 2.759050 30 H 2.878725 2.777592 4.153684 4.452209 2.827761 31 H 3.772861 2.862382 3.946699 4.383225 2.615153 32 O 5.276739 5.368201 6.687464 6.830801 5.450579 33 H 5.160480 5.479145 6.772558 6.804311 5.723987 34 O 6.071950 5.512932 6.655326 6.953623 5.321400 35 H 6.972203 6.332530 7.395429 7.665389 6.146407 36 O 6.660829 6.342202 7.361704 7.310501 6.593854 26 27 28 29 30 26 H 0.000000 27 H 1.758611 0.000000 28 H 2.976350 2.391613 0.000000 29 H 3.992013 4.101500 3.889282 0.000000 30 H 2.579508 3.956499 4.049105 3.077789 0.000000 31 H 3.741890 4.762933 5.087609 2.452547 1.775454 32 O 4.862716 6.334016 5.779068 5.030434 2.647298 33 H 4.789893 6.171586 5.331859 5.207212 2.915489 34 O 5.808001 7.147337 6.972854 4.687608 3.262209 35 H 6.756026 8.046327 7.783983 5.285335 4.200634 36 O 6.631052 7.724903 6.701507 5.034417 4.217926 31 32 33 34 35 31 H 0.000000 32 O 3.558007 0.000000 33 H 4.123688 0.986577 0.000000 34 O 2.773826 2.457560 3.371310 0.000000 35 H 3.548534 3.167719 4.039712 0.971009 0.000000 36 O 4.266838 2.651986 2.922280 2.622151 2.610339 36 36 O 0.000000 Stoichiometry C10H14N5O6P Framework group C1[X(C10H14N5O6P)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.209579 -2.232147 0.129376 2 8 0 2.377571 -0.666836 -0.258703 3 6 0 2.029258 0.380368 0.656972 4 6 0 2.112382 1.717142 -0.080277 5 8 0 1.292718 1.780910 -1.270516 6 6 0 -0.028055 2.136705 -0.906005 7 7 0 -0.847149 0.905220 -0.867805 8 6 0 -2.055476 0.681489 -0.224946 9 7 0 -2.813529 1.554551 0.452480 10 6 0 -3.915704 0.970032 0.935077 11 7 0 -4.312270 -0.306113 0.817430 12 6 0 -3.526291 -1.159834 0.136884 13 7 0 -3.903109 -2.457825 0.039420 14 1 0 -3.426014 -3.067178 -0.607875 15 1 0 -4.833953 -2.703035 0.343735 16 6 0 -2.328771 -0.674435 -0.430878 17 7 0 -1.334473 -1.274607 -1.188864 18 6 0 -0.493834 -0.292830 -1.445368 19 1 0 0.425085 -0.387095 -2.003393 20 1 0 -4.587484 1.615726 1.496685 21 6 0 0.067478 2.846951 0.467386 22 6 0 1.588031 2.902512 0.746956 23 8 0 2.182719 4.123536 0.336362 24 1 0 2.105265 4.173513 -0.631067 25 1 0 1.811154 2.813042 1.813509 26 1 0 -0.470252 2.292251 1.237859 27 1 0 -0.353470 3.853836 0.437530 28 1 0 -0.422223 2.779276 -1.697981 29 1 0 3.138673 1.880206 -0.418052 30 1 0 1.029266 0.200440 1.065719 31 1 0 2.742738 0.390963 1.489925 32 8 0 0.695345 -2.389705 0.632321 33 1 0 0.029072 -2.283468 -0.087490 34 8 0 2.976184 -2.372428 1.547240 35 1 0 3.685304 -3.029966 1.459759 36 8 0 2.695806 -3.105912 -0.954573 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3142507 0.2374212 0.1528216 Standard basis: 6-31G(d) (6D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 696 primitive gaussians, 362 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2163.7113811612 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 7.53D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-13362/484768/Gau-2426.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000003 -0.000005 -0.000017 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1456.02990474 A.U. after 7 cycles NFock= 7 Conv=0.78D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000002908 -0.000020332 -0.000021071 2 8 0.000006157 0.000005303 0.000014864 3 6 -0.000010395 -0.000004079 -0.000007489 4 6 0.000006283 -0.000006567 0.000004196 5 8 0.000000180 -0.000005589 0.000009439 6 6 -0.000010547 0.000031948 0.000004845 7 7 0.000004313 0.000001631 -0.000010852 8 6 0.000023027 -0.000005363 -0.000011178 9 7 -0.000001292 0.000002889 -0.000010046 10 6 -0.000007889 -0.000007193 0.000016217 11 7 -0.000005458 0.000006149 -0.000012661 12 6 -0.000000846 0.000001821 0.000043371 13 7 0.000021583 0.000014052 -0.000037460 14 1 -0.000013504 -0.000010201 0.000003876 15 1 -0.000007520 -0.000009713 0.000003062 16 6 0.000004437 -0.000011555 0.000013822 17 7 0.000012250 0.000013458 -0.000014877 18 6 -0.000020046 -0.000001705 0.000007896 19 1 0.000002106 -0.000000118 -0.000004367 20 1 0.000003564 0.000002830 -0.000003530 21 6 0.000008179 -0.000027963 -0.000027865 22 6 -0.000017154 0.000017547 -0.000004198 23 8 0.000007753 0.000001868 0.000003936 24 1 0.000000102 -0.000003438 0.000002684 25 1 0.000001396 -0.000002204 -0.000003671 26 1 -0.000001316 -0.000005088 0.000012041 27 1 -0.000001401 0.000009557 0.000006302 28 1 -0.000002499 -0.000002840 -0.000001790 29 1 0.000001098 -0.000001172 0.000006743 30 1 0.000004026 -0.000002817 0.000005099 31 1 -0.000005079 0.000003611 0.000004251 32 8 0.000007723 0.000002361 0.000002338 33 1 -0.000014241 0.000008472 0.000003106 34 8 0.000003957 -0.000002821 -0.000004533 35 1 -0.000002474 0.000001638 0.000000396 36 8 0.000006434 0.000005621 0.000007104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043371 RMS 0.000011162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038697 RMS 0.000008297 Search for a local minimum. Step number 30 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 DE= -1.38D-07 DEPred=-9.72D-08 R= 1.42D+00 Trust test= 1.42D+00 RLast= 5.18D-03 DXMaxT set to 7.81D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 1 0 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00087 0.00179 0.00359 0.00436 0.00546 Eigenvalues --- 0.00686 0.00945 0.01441 0.01620 0.01993 Eigenvalues --- 0.02021 0.02084 0.02171 0.02197 0.02309 Eigenvalues --- 0.02313 0.02481 0.02866 0.03169 0.03300 Eigenvalues --- 0.03988 0.04215 0.04368 0.04881 0.04970 Eigenvalues --- 0.05469 0.05566 0.05957 0.06109 0.06580 Eigenvalues --- 0.06758 0.06928 0.07700 0.08439 0.08851 Eigenvalues --- 0.10779 0.11221 0.12250 0.13262 0.13533 Eigenvalues --- 0.14732 0.15433 0.15767 0.15919 0.15998 Eigenvalues --- 0.16001 0.16045 0.16094 0.16906 0.17236 Eigenvalues --- 0.19492 0.21104 0.21568 0.22125 0.23165 Eigenvalues --- 0.23788 0.24792 0.24970 0.24986 0.25102 Eigenvalues --- 0.25321 0.26301 0.27492 0.28167 0.28853 Eigenvalues --- 0.30058 0.34058 0.34172 0.34243 0.34258 Eigenvalues --- 0.34348 0.34378 0.34619 0.34882 0.35034 Eigenvalues --- 0.36379 0.37785 0.38415 0.39270 0.39984 Eigenvalues --- 0.42473 0.42860 0.45275 0.45575 0.45920 Eigenvalues --- 0.46055 0.46946 0.47731 0.49075 0.50255 Eigenvalues --- 0.51966 0.52840 0.53059 0.53111 0.53552 Eigenvalues --- 0.54443 0.56570 0.57226 0.57606 0.64005 Eigenvalues --- 0.85949 1.12263 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.17592407D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.74330 -0.84527 0.10197 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00033875 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.06405 0.00001 0.00002 0.00004 0.00006 3.06411 R2 3.02986 -0.00001 -0.00002 -0.00002 -0.00003 3.02983 R3 3.05745 0.00000 -0.00003 0.00002 -0.00001 3.05743 R4 2.78683 -0.00001 -0.00000 -0.00000 -0.00001 2.78683 R5 2.70991 -0.00000 0.00006 -0.00002 0.00004 2.70995 R6 2.88912 -0.00000 0.00001 0.00001 0.00002 2.88914 R7 2.06960 0.00000 -0.00001 0.00001 -0.00001 2.06959 R8 2.07266 -0.00000 -0.00001 -0.00000 -0.00001 2.07265 R9 2.73363 -0.00001 0.00004 -0.00001 0.00003 2.73366 R10 2.90573 -0.00001 -0.00005 0.00000 -0.00005 2.90569 R11 2.06487 -0.00000 -0.00000 0.00000 -0.00000 2.06487 R12 2.67508 -0.00001 0.00009 -0.00002 0.00007 2.67515 R13 2.79585 0.00001 -0.00007 0.00001 -0.00006 2.79579 R14 2.92742 -0.00001 0.00001 -0.00003 -0.00002 2.92739 R15 2.06620 0.00000 -0.00000 -0.00000 -0.00001 2.06619 R16 2.62078 0.00001 -0.00001 0.00002 0.00001 2.62079 R17 2.60051 0.00001 0.00001 0.00000 0.00002 2.60053 R18 2.53237 -0.00001 -0.00001 -0.00001 -0.00002 2.53234 R19 2.64266 -0.00001 0.00002 -0.00002 0.00000 2.64267 R20 2.52782 -0.00000 -0.00000 -0.00000 -0.00000 2.52782 R21 2.53509 0.00000 0.00001 0.00000 0.00001 2.53510 R22 2.05591 -0.00000 -0.00000 -0.00000 -0.00000 2.05591 R23 2.54219 -0.00001 -0.00003 -0.00001 -0.00004 2.54215 R24 2.56075 0.00003 0.00012 0.00003 0.00015 2.56090 R25 2.66714 -0.00000 -0.00001 -0.00001 -0.00002 2.66712 R26 1.90659 0.00001 0.00003 0.00001 0.00004 1.90663 R27 1.90779 0.00001 0.00003 0.00001 0.00004 1.90783 R28 2.62078 0.00001 -0.00002 0.00002 0.00000 2.62078 R29 2.49011 0.00001 -0.00000 -0.00000 -0.00000 2.49010 R30 2.03941 -0.00000 0.00000 0.00000 0.00001 2.03941 R31 2.92348 0.00000 -0.00003 0.00006 0.00003 2.92351 R32 2.06186 -0.00000 -0.00000 -0.00001 -0.00001 2.06185 R33 2.06310 0.00000 -0.00000 0.00001 0.00001 2.06311 R34 2.68124 0.00000 0.00007 -0.00001 0.00005 2.68129 R35 2.06605 0.00000 -0.00000 0.00000 -0.00000 2.06605 R36 1.83646 0.00000 0.00000 0.00000 0.00001 1.83646 R37 1.86436 0.00000 -0.00004 0.00002 -0.00003 1.86433 R38 1.83494 0.00000 -0.00001 0.00001 -0.00001 1.83494 A1 1.84190 -0.00001 -0.00005 0.00004 -0.00001 1.84189 A2 1.81766 0.00001 0.00000 0.00008 0.00008 1.81774 A3 1.94111 -0.00001 0.00002 -0.00007 -0.00006 1.94105 A4 1.73561 0.00001 0.00002 -0.00006 -0.00005 1.73557 A5 2.07570 0.00000 0.00000 0.00007 0.00008 2.07578 A6 2.02254 -0.00000 0.00001 -0.00005 -0.00004 2.02250 A7 2.12585 0.00002 -0.00006 0.00004 -0.00002 2.12583 A8 1.89377 -0.00001 -0.00004 0.00004 -0.00000 1.89376 A9 1.91784 0.00001 0.00001 0.00001 0.00001 1.91786 A10 1.91132 -0.00000 -0.00003 0.00002 -0.00002 1.91130 A11 1.95333 -0.00001 0.00003 -0.00002 0.00001 1.95334 A12 1.89906 0.00001 0.00002 -0.00005 -0.00002 1.89904 A13 1.88822 0.00000 0.00002 -0.00000 0.00002 1.88823 A14 1.98724 -0.00002 0.00002 0.00003 0.00005 1.98728 A15 1.97803 0.00000 0.00001 -0.00006 -0.00004 1.97799 A16 1.90775 0.00001 -0.00003 0.00001 -0.00002 1.90774 A17 1.78795 0.00001 -0.00003 0.00003 -0.00001 1.78794 A18 1.84551 0.00000 -0.00003 0.00001 -0.00002 1.84549 A19 1.95148 -0.00001 0.00006 -0.00001 0.00004 1.95152 A20 1.90486 -0.00001 -0.00006 0.00002 -0.00004 1.90481 A21 1.89019 0.00001 -0.00001 0.00004 0.00003 1.89022 A22 1.86083 0.00001 -0.00001 0.00001 0.00000 1.86083 A23 1.87292 -0.00001 -0.00005 0.00006 0.00001 1.87293 A24 1.97455 -0.00004 0.00002 -0.00009 -0.00007 1.97449 A25 1.88419 0.00001 0.00005 -0.00003 0.00002 1.88421 A26 1.97681 0.00001 -0.00001 0.00002 0.00001 1.97682 A27 2.25056 -0.00002 -0.00005 -0.00000 -0.00005 2.25050 A28 2.17934 0.00002 0.00006 -0.00001 0.00005 2.17939 A29 1.85229 0.00000 -0.00000 0.00002 0.00001 1.85231 A30 2.24220 -0.00000 0.00000 0.00000 0.00001 2.24220 A31 1.83219 0.00000 0.00000 -0.00000 -0.00000 1.83219 A32 2.20880 0.00000 -0.00000 -0.00000 -0.00000 2.20879 A33 1.94312 0.00000 0.00001 0.00001 0.00001 1.94314 A34 2.24927 -0.00000 -0.00001 -0.00001 -0.00002 2.24925 A35 2.02158 0.00000 0.00001 0.00000 0.00001 2.02159 A36 2.01232 0.00000 0.00001 0.00001 0.00001 2.01234 A37 2.06615 0.00000 0.00001 -0.00000 0.00001 2.06616 A38 2.07349 0.00000 0.00000 -0.00000 0.00000 2.07349 A39 2.07256 0.00000 0.00001 0.00000 0.00001 2.07257 A40 2.13700 -0.00000 -0.00002 -0.00000 -0.00002 2.13698 A41 2.08652 -0.00000 -0.00032 -0.00006 -0.00038 2.08614 A42 2.05711 -0.00000 -0.00028 -0.00007 -0.00036 2.05675 A43 2.07453 -0.00001 -0.00034 -0.00009 -0.00043 2.07411 A44 2.02644 -0.00000 -0.00001 0.00000 -0.00000 2.02643 A45 1.93904 -0.00000 -0.00000 -0.00001 -0.00002 1.93902 A46 2.31765 0.00000 0.00001 0.00001 0.00002 2.31767 A47 1.81454 0.00000 0.00001 0.00002 0.00003 1.81457 A48 1.98576 -0.00001 -0.00000 -0.00003 -0.00003 1.98573 A49 2.10792 0.00001 0.00001 0.00002 0.00004 2.10796 A50 2.18802 0.00000 -0.00001 -0.00001 -0.00001 2.18801 A51 1.81037 -0.00000 -0.00002 0.00002 -0.00000 1.81037 A52 1.94181 -0.00000 0.00002 0.00002 0.00005 1.94186 A53 1.95500 0.00001 -0.00002 -0.00005 -0.00007 1.95493 A54 1.95525 0.00001 0.00008 0.00010 0.00019 1.95543 A55 1.92921 -0.00000 -0.00008 -0.00009 -0.00017 1.92904 A56 1.87356 -0.00000 0.00002 -0.00000 0.00001 1.87357 A57 1.78264 -0.00001 0.00000 0.00006 0.00007 1.78271 A58 1.94421 0.00001 -0.00003 0.00005 0.00002 1.94423 A59 1.97375 0.00000 0.00005 -0.00005 -0.00001 1.97375 A60 1.97205 0.00000 -0.00009 -0.00001 -0.00011 1.97194 A61 1.95405 -0.00000 0.00005 -0.00002 0.00003 1.95408 A62 1.84127 -0.00000 0.00002 -0.00002 -0.00000 1.84127 A63 1.87437 -0.00000 -0.00006 0.00000 -0.00005 1.87431 A64 1.98052 -0.00003 0.00009 -0.00003 0.00006 1.98058 A65 1.90264 -0.00000 0.00007 -0.00006 0.00001 1.90265 D1 0.91540 0.00002 0.00021 0.00023 0.00044 0.91583 D2 -0.90360 0.00001 0.00021 0.00025 0.00046 -0.90314 D3 -3.09404 0.00001 0.00019 0.00030 0.00049 -3.09355 D4 1.20598 -0.00001 0.00003 -0.00035 -0.00032 1.20566 D5 3.08497 0.00000 0.00003 -0.00028 -0.00025 3.08472 D6 -0.98698 0.00001 0.00005 -0.00034 -0.00029 -0.98727 D7 -2.11786 -0.00000 -0.00004 0.00098 0.00094 -2.11693 D8 2.26681 0.00001 0.00001 0.00094 0.00094 2.26776 D9 0.01993 -0.00000 -0.00002 0.00092 0.00090 0.02083 D10 -3.00022 0.00002 -0.00011 -0.00021 -0.00032 -3.00054 D11 -0.85943 0.00001 -0.00010 -0.00020 -0.00029 -0.85973 D12 1.21233 0.00002 -0.00009 -0.00018 -0.00028 1.21206 D13 0.97879 0.00000 0.00008 -0.00020 -0.00012 0.97867 D14 3.01339 0.00000 0.00006 -0.00019 -0.00013 3.01326 D15 -1.08044 0.00000 0.00012 -0.00024 -0.00011 -1.08056 D16 -1.14035 -0.00000 0.00009 -0.00023 -0.00014 -1.14049 D17 0.89425 0.00000 0.00006 -0.00021 -0.00015 0.89410 D18 3.08361 0.00000 0.00013 -0.00026 -0.00014 3.08347 D19 3.05715 -0.00000 0.00003 -0.00018 -0.00016 3.05699 D20 -1.19144 0.00000 0.00001 -0.00017 -0.00016 -1.19160 D21 0.99792 0.00000 0.00007 -0.00022 -0.00015 0.99776 D22 1.46904 0.00000 -0.00011 -0.00001 -0.00012 1.46891 D23 -0.67349 0.00000 -0.00011 0.00002 -0.00009 -0.67358 D24 -2.71946 0.00001 -0.00015 0.00002 -0.00013 -2.71959 D25 -1.48047 0.00001 0.00016 -0.00028 -0.00012 -1.48058 D26 2.69286 0.00001 0.00028 -0.00032 -0.00004 2.69282 D27 0.62258 0.00001 0.00024 -0.00029 -0.00004 0.62254 D28 0.66827 -0.00000 0.00016 -0.00025 -0.00009 0.66818 D29 -1.44160 -0.00000 0.00029 -0.00029 -0.00001 -1.44160 D30 2.77131 -0.00001 0.00025 -0.00026 -0.00001 2.77130 D31 2.63699 0.00000 0.00014 -0.00024 -0.00009 2.63690 D32 0.52713 0.00000 0.00026 -0.00028 -0.00001 0.52711 D33 -1.54315 -0.00000 0.00023 -0.00025 -0.00002 -1.54317 D34 -1.74200 0.00003 0.00002 0.00029 0.00031 -1.74169 D35 0.38803 -0.00000 0.00003 0.00022 0.00025 0.38828 D36 2.51123 0.00001 -0.00001 0.00028 0.00027 2.51151 D37 2.79446 -0.00000 0.00012 -0.00008 0.00004 2.79449 D38 -0.29236 0.00000 -0.00014 -0.00017 -0.00031 -0.29267 D39 0.73568 -0.00000 0.00012 -0.00007 0.00005 0.73573 D40 -2.35114 0.00000 -0.00014 -0.00016 -0.00030 -2.35143 D41 -1.46609 0.00000 0.00008 -0.00000 0.00007 -1.46602 D42 1.73028 0.00000 -0.00018 -0.00009 -0.00028 1.73000 D43 0.05713 -0.00000 0.00005 -0.00036 -0.00031 0.05682 D44 -2.04803 -0.00000 -0.00005 -0.00050 -0.00055 -2.04858 D45 2.13802 -0.00001 -0.00007 -0.00048 -0.00055 2.13747 D46 2.13295 0.00000 0.00004 -0.00035 -0.00031 2.13264 D47 0.02779 -0.00000 -0.00006 -0.00050 -0.00055 0.02724 D48 -2.06935 -0.00000 -0.00008 -0.00047 -0.00055 -2.06990 D49 -1.99877 -0.00000 0.00012 -0.00045 -0.00033 -1.99910 D50 2.17925 -0.00001 0.00003 -0.00060 -0.00057 2.17868 D51 0.08212 -0.00001 0.00000 -0.00057 -0.00057 0.08155 D52 0.07723 0.00000 -0.00023 -0.00003 -0.00026 0.07697 D53 -3.06327 -0.00000 -0.00022 -0.00012 -0.00033 -3.06360 D54 -3.11114 0.00000 -0.00001 0.00005 0.00004 -3.11110 D55 0.03154 -0.00000 0.00001 -0.00004 -0.00003 0.03151 D56 3.05304 -0.00001 0.00026 -0.00003 0.00023 3.05327 D57 -0.03321 0.00000 0.00016 0.00016 0.00032 -0.03289 D58 -0.04421 -0.00000 0.00005 -0.00011 -0.00005 -0.04426 D59 -3.13046 0.00000 -0.00004 0.00009 0.00004 -3.13042 D60 3.14100 -0.00001 -0.00001 -0.00009 -0.00010 3.14090 D61 -0.00190 -0.00000 -0.00003 0.00001 -0.00002 -0.00192 D62 3.14052 0.00000 -0.00006 0.00012 0.00005 3.14057 D63 -0.01165 0.00001 -0.00007 0.00017 0.00010 -0.01155 D64 -0.00001 -0.00000 -0.00005 0.00003 -0.00001 -0.00003 D65 3.13100 0.00000 -0.00005 0.00008 0.00003 3.13104 D66 -0.00200 0.00000 0.00006 -0.00005 0.00001 -0.00199 D67 -3.13812 -0.00001 0.00002 0.00004 0.00006 -3.13807 D68 0.00770 -0.00000 -0.00000 0.00003 0.00003 0.00773 D69 -3.13934 0.00001 0.00004 -0.00005 -0.00002 -3.13935 D70 3.11498 -0.00000 -0.00019 -0.00017 -0.00036 3.11463 D71 -0.00908 0.00000 -0.00008 0.00002 -0.00006 -0.00914 D72 2.93768 -0.00001 -0.00139 -0.00027 -0.00166 2.93602 D73 0.17966 0.00001 0.00136 0.00036 0.00172 0.18138 D74 -0.22212 -0.00001 -0.00151 -0.00047 -0.00197 -0.22409 D75 -2.98014 0.00001 0.00125 0.00016 0.00141 -2.97873 D76 0.00569 0.00000 0.00010 -0.00005 0.00005 0.00574 D77 -3.12246 -0.00000 0.00010 -0.00011 -0.00001 -3.12247 D78 -3.11770 0.00000 0.00021 0.00015 0.00036 -3.11734 D79 0.03733 -0.00000 0.00022 0.00009 0.00030 0.03764 D80 -0.01392 -0.00001 0.00009 -0.00022 -0.00013 -0.01405 D81 3.11473 -0.00000 0.00009 -0.00016 -0.00007 3.11466 D82 0.03585 0.00001 -0.00009 0.00020 0.00011 0.03596 D83 3.11913 -0.00000 0.00001 -0.00000 0.00001 3.11915 D84 -0.43999 0.00000 -0.00013 0.00036 0.00023 -0.43976 D85 1.65046 0.00001 -0.00021 0.00044 0.00024 1.65070 D86 -2.55670 0.00001 -0.00021 0.00039 0.00018 -2.55652 D87 1.65607 0.00000 -0.00007 0.00045 0.00038 1.65645 D88 -2.53666 0.00001 -0.00015 0.00054 0.00039 -2.53627 D89 -0.46064 0.00000 -0.00016 0.00049 0.00033 -0.46031 D90 -2.53847 0.00000 -0.00005 0.00045 0.00040 -2.53807 D91 -0.44801 0.00001 -0.00013 0.00054 0.00041 -0.44760 D92 1.62801 0.00000 -0.00013 0.00049 0.00035 1.62836 D93 0.86284 0.00000 -0.00070 0.00014 -0.00055 0.86228 D94 -1.13210 0.00000 -0.00062 0.00004 -0.00058 -1.13268 D95 3.01084 0.00000 -0.00064 0.00009 -0.00055 3.01029 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001509 0.001800 YES RMS Displacement 0.000339 0.001200 YES Predicted change in Energy=-5.853214D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6214 -DE/DX = 0.0 ! ! R2 R(1,32) 1.6033 -DE/DX = 0.0 ! ! R3 R(1,34) 1.6179 -DE/DX = 0.0 ! ! R4 R(1,36) 1.4747 -DE/DX = 0.0 ! ! R5 R(2,3) 1.434 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5289 -DE/DX = 0.0 ! ! R7 R(3,30) 1.0952 -DE/DX = 0.0 ! ! R8 R(3,31) 1.0968 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4466 -DE/DX = 0.0 ! ! R10 R(4,22) 1.5376 -DE/DX = 0.0 ! ! R11 R(4,29) 1.0927 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4156 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4795 -DE/DX = 0.0 ! ! R14 R(6,21) 1.5491 -DE/DX = 0.0 ! ! R15 R(6,28) 1.0934 -DE/DX = 0.0 ! ! R16 R(7,8) 1.3869 -DE/DX = 0.0 ! ! R17 R(7,18) 1.3761 -DE/DX = 0.0 ! ! R18 R(8,9) 1.3401 -DE/DX = 0.0 ! ! R19 R(8,16) 1.3984 -DE/DX = 0.0 ! ! R20 R(9,10) 1.3377 -DE/DX = 0.0 ! ! R21 R(10,11) 1.3415 -DE/DX = 0.0 ! ! R22 R(10,20) 1.0879 -DE/DX = 0.0 ! ! R23 R(11,12) 1.3453 -DE/DX = 0.0 ! ! R24 R(12,13) 1.3551 -DE/DX = 0.0 ! ! R25 R(12,16) 1.4114 -DE/DX = 0.0 ! ! R26 R(13,14) 1.0089 -DE/DX = 0.0 ! ! R27 R(13,15) 1.0096 -DE/DX = 0.0 ! ! R28 R(16,17) 1.3869 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3177 -DE/DX = 0.0 ! ! R30 R(18,19) 1.0792 -DE/DX = 0.0 ! ! R31 R(21,22) 1.547 -DE/DX = 0.0 ! ! R32 R(21,26) 1.0911 -DE/DX = 0.0 ! ! R33 R(21,27) 1.0917 -DE/DX = 0.0 ! ! R34 R(22,23) 1.4189 -DE/DX = 0.0 ! ! R35 R(22,25) 1.0933 -DE/DX = 0.0 ! ! R36 R(23,24) 0.9718 -DE/DX = 0.0 ! ! R37 R(32,33) 0.9866 -DE/DX = 0.0 ! ! R38 R(34,35) 0.971 -DE/DX = 0.0 ! ! A1 A(2,1,32) 105.5332 -DE/DX = 0.0 ! ! A2 A(2,1,34) 104.144 -DE/DX = 0.0 ! ! A3 A(2,1,36) 111.2172 -DE/DX = 0.0 ! ! A4 A(32,1,34) 99.4432 -DE/DX = 0.0 ! ! A5 A(32,1,36) 118.929 -DE/DX = 0.0 ! ! A6 A(34,1,36) 115.8829 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.8022 -DE/DX = 0.0 ! ! A8 A(2,3,4) 108.5049 -DE/DX = 0.0 ! ! A9 A(2,3,30) 109.8843 -DE/DX = 0.0 ! ! A10 A(2,3,31) 109.5104 -DE/DX = 0.0 ! ! A11 A(4,3,30) 111.9173 -DE/DX = 0.0 ! ! A12 A(4,3,31) 108.8083 -DE/DX = 0.0 ! ! A13 A(30,3,31) 108.1868 -DE/DX = 0.0 ! ! A14 A(3,4,5) 113.8602 -DE/DX = 0.0 ! ! A15 A(3,4,22) 113.333 -DE/DX = 0.0 ! ! A16 A(3,4,29) 109.3062 -DE/DX = 0.0 ! ! A17 A(5,4,22) 102.4417 -DE/DX = 0.0 ! ! A18 A(5,4,29) 105.7398 -DE/DX = 0.0 ! ! A19 A(22,4,29) 111.8113 -DE/DX = 0.0 ! ! A20 A(4,5,6) 109.1403 -DE/DX = 0.0 ! ! A21 A(5,6,7) 108.2997 -DE/DX = 0.0 ! ! A22 A(5,6,21) 106.6177 -DE/DX = 0.0 ! ! A23 A(5,6,28) 107.3105 -DE/DX = 0.0 ! ! A24 A(7,6,21) 113.1336 -DE/DX = 0.0 ! ! A25 A(7,6,28) 107.9562 -DE/DX = 0.0 ! ! A26 A(21,6,28) 113.263 -DE/DX = 0.0 ! ! A27 A(6,7,8) 128.9473 -DE/DX = 0.0 ! ! A28 A(6,7,18) 124.867 -DE/DX = 0.0 ! ! A29 A(8,7,18) 106.1286 -DE/DX = 0.0 ! ! A30 A(7,8,9) 128.4684 -DE/DX = 0.0 ! ! A31 A(7,8,16) 104.9769 -DE/DX = 0.0 ! ! A32 A(9,8,16) 126.5547 -DE/DX = 0.0 ! ! A33 A(8,9,10) 111.3328 -DE/DX = 0.0 ! ! A34 A(9,10,11) 128.8739 -DE/DX = 0.0 ! ! A35 A(9,10,20) 115.8279 -DE/DX = 0.0 ! ! A36 A(11,10,20) 115.2975 -DE/DX = 0.0 ! ! A37 A(10,11,12) 118.3815 -DE/DX = 0.0 ! ! A38 A(11,12,13) 118.8022 -DE/DX = 0.0 ! ! A39 A(11,12,16) 118.7488 -DE/DX = 0.0 ! ! A40 A(13,12,16) 122.441 -DE/DX = 0.0 ! ! A41 A(12,13,14) 119.5488 -DE/DX = 0.0 ! ! A42 A(12,13,15) 117.8636 -DE/DX = 0.0 ! ! A43 A(14,13,15) 118.862 -DE/DX = 0.0 ! ! A44 A(8,16,12) 116.1063 -DE/DX = 0.0 ! ! A45 A(8,16,17) 111.0985 -DE/DX = 0.0 ! ! A46 A(12,16,17) 132.7915 -DE/DX = 0.0 ! ! A47 A(16,17,18) 103.9655 -DE/DX = 0.0 ! ! A48 A(7,18,17) 113.7757 -DE/DX = 0.0 ! ! A49 A(7,18,19) 120.7752 -DE/DX = 0.0 ! ! A50 A(17,18,19) 125.3645 -DE/DX = 0.0 ! ! A51 A(6,21,22) 103.7268 -DE/DX = 0.0 ! ! A52 A(6,21,26) 111.2578 -DE/DX = 0.0 ! ! A53 A(6,21,27) 112.0134 -DE/DX = 0.0 ! ! A54 A(22,21,26) 112.0273 -DE/DX = 0.0 ! ! A55 A(22,21,27) 110.5358 -DE/DX = 0.0 ! ! A56 A(26,21,27) 107.3471 -DE/DX = 0.0 ! ! A57 A(4,22,21) 102.1378 -DE/DX = 0.0 ! ! A58 A(4,22,23) 111.3953 -DE/DX = 0.0 ! ! A59 A(4,22,25) 113.0878 -DE/DX = 0.0 ! ! A60 A(21,22,23) 112.9899 -DE/DX = 0.0 ! ! A61 A(21,22,25) 111.9587 -DE/DX = 0.0 ! ! A62 A(23,22,25) 105.4971 -DE/DX = 0.0 ! ! A63 A(22,23,24) 107.3934 -DE/DX = 0.0 ! ! A64 A(1,32,33) 113.4756 -DE/DX = 0.0 ! ! A65 A(1,34,35) 109.0132 -DE/DX = 0.0 ! ! D1 D(32,1,2,3) 52.4483 -DE/DX = 0.0 ! ! D2 D(34,1,2,3) -51.7723 -DE/DX = 0.0 ! ! D3 D(36,1,2,3) -177.2754 -DE/DX = 0.0 ! ! D4 D(2,1,32,33) 69.0978 -DE/DX = 0.0 ! ! D5 D(34,1,32,33) 176.7559 -DE/DX = 0.0 ! ! D6 D(36,1,32,33) -56.5496 -DE/DX = 0.0 ! ! D7 D(2,1,34,35) -121.3447 -DE/DX = 0.0 ! ! D8 D(32,1,34,35) 129.8789 -DE/DX = 0.0 ! ! D9 D(36,1,34,35) 1.1419 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -171.9001 -DE/DX = 0.0 ! ! D11 D(1,2,3,30) -49.2419 -DE/DX = 0.0 ! ! D12 D(1,2,3,31) 69.4615 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 56.0805 -DE/DX = 0.0 ! ! D14 D(2,3,4,22) 172.6544 -DE/DX = 0.0 ! ! D15 D(2,3,4,29) -61.9047 -DE/DX = 0.0 ! ! D16 D(30,3,4,5) -65.3371 -DE/DX = 0.0 ! ! D17 D(30,3,4,22) 51.2369 -DE/DX = 0.0 ! ! D18 D(30,3,4,29) 176.6778 -DE/DX = 0.0 ! ! D19 D(31,3,4,5) 175.1615 -DE/DX = 0.0 ! ! D20 D(31,3,4,22) -68.2645 -DE/DX = 0.0 ! ! D21 D(31,3,4,29) 57.1764 -DE/DX = 0.0 ! ! D22 D(3,4,5,6) 84.1695 -DE/DX = 0.0 ! ! D23 D(22,4,5,6) -38.5882 -DE/DX = 0.0 ! ! D24 D(29,4,5,6) -155.8135 -DE/DX = 0.0 ! ! D25 D(3,4,22,21) -84.8245 -DE/DX = 0.0 ! ! D26 D(3,4,22,23) 154.2893 -DE/DX = 0.0 ! ! D27 D(3,4,22,25) 35.6712 -DE/DX = 0.0 ! ! D28 D(5,4,22,21) 38.2888 -DE/DX = 0.0 ! ! D29 D(5,4,22,23) -82.5974 -DE/DX = 0.0 ! ! D30 D(5,4,22,25) 158.7845 -DE/DX = 0.0 ! ! D31 D(29,4,22,21) 151.0884 -DE/DX = 0.0 ! ! D32 D(29,4,22,23) 30.2022 -DE/DX = 0.0 ! ! D33 D(29,4,22,25) -88.416 -DE/DX = 0.0 ! ! D34 D(4,5,6,7) -99.8093 -DE/DX = 0.0 ! ! D35 D(4,5,6,21) 22.2326 -DE/DX = 0.0 ! ! D36 D(4,5,6,28) 143.8832 -DE/DX = 0.0 ! ! D37 D(5,6,7,8) 160.1106 -DE/DX = 0.0 ! ! D38 D(5,6,7,18) -16.7508 -DE/DX = 0.0 ! ! D39 D(21,6,7,8) 42.1512 -DE/DX = 0.0 ! ! D40 D(21,6,7,18) -134.7102 -DE/DX = 0.0 ! ! D41 D(28,6,7,8) -84.0008 -DE/DX = 0.0 ! ! D42 D(28,6,7,18) 99.1377 -DE/DX = 0.0 ! ! D43 D(5,6,21,22) 3.2732 -DE/DX = 0.0 ! ! D44 D(5,6,21,26) -117.3435 -DE/DX = 0.0 ! ! D45 D(5,6,21,27) 122.4994 -DE/DX = 0.0 ! ! D46 D(7,6,21,22) 122.209 -DE/DX = 0.0 ! ! D47 D(7,6,21,26) 1.5923 -DE/DX = 0.0 ! ! D48 D(7,6,21,27) -118.5647 -DE/DX = 0.0 ! ! D49 D(28,6,21,22) -114.5213 -DE/DX = 0.0 ! ! D50 D(28,6,21,26) 124.862 -DE/DX = 0.0 ! ! D51 D(28,6,21,27) 4.7049 -DE/DX = 0.0 ! ! D52 D(6,7,8,9) 4.4251 -DE/DX = 0.0 ! ! D53 D(6,7,8,16) -175.5125 -DE/DX = 0.0 ! ! D54 D(18,7,8,9) -178.2551 -DE/DX = 0.0 ! ! D55 D(18,7,8,16) 1.8072 -DE/DX = 0.0 ! ! D56 D(6,7,18,17) 174.9265 -DE/DX = 0.0 ! ! D57 D(6,7,18,19) -1.9028 -DE/DX = 0.0 ! ! D58 D(8,7,18,17) -2.533 -DE/DX = 0.0 ! ! D59 D(8,7,18,19) -179.3623 -DE/DX = 0.0 ! ! D60 D(7,8,9,10) 179.966 -DE/DX = 0.0 ! ! D61 D(16,8,9,10) -0.109 -DE/DX = 0.0 ! ! D62 D(7,8,16,12) 179.9384 -DE/DX = 0.0 ! ! D63 D(7,8,16,17) -0.6675 -DE/DX = 0.0 ! ! D64 D(9,8,16,12) -0.0009 -DE/DX = 0.0 ! ! D65 D(9,8,16,17) 179.3933 -DE/DX = 0.0 ! ! D66 D(8,9,10,11) -0.1147 -DE/DX = 0.0 ! ! D67 D(8,9,10,20) -179.8013 -DE/DX = 0.0 ! ! D68 D(9,10,11,12) 0.4412 -DE/DX = 0.0 ! ! D69 D(20,10,11,12) -179.8708 -DE/DX = 0.0 ! ! D70 D(10,11,12,13) 178.4755 -DE/DX = 0.0 ! ! D71 D(10,11,12,16) -0.5203 -DE/DX = 0.0 ! ! D72 D(11,12,13,14) 168.3169 -DE/DX = 0.0 ! ! D73 D(11,12,13,15) 10.294 -DE/DX = 0.0 ! ! D74 D(16,12,13,14) -12.7263 -DE/DX = 0.0 ! ! D75 D(16,12,13,15) -170.7492 -DE/DX = 0.0 ! ! D76 D(11,12,16,8) 0.326 -DE/DX = 0.0 ! ! D77 D(11,12,16,17) -178.9037 -DE/DX = 0.0 ! ! D78 D(13,12,16,8) -178.6313 -DE/DX = 0.0 ! ! D79 D(13,12,16,17) 2.139 -DE/DX = 0.0 ! ! D80 D(8,16,17,18) -0.7976 -DE/DX = 0.0 ! ! D81 D(12,16,17,18) 178.461 -DE/DX = 0.0 ! ! D82 D(16,17,18,7) 2.0539 -DE/DX = 0.0 ! ! D83 D(16,17,18,19) 178.7132 -DE/DX = 0.0 ! ! D84 D(6,21,22,4) -25.2097 -DE/DX = 0.0 ! ! D85 D(6,21,22,23) 94.5646 -DE/DX = 0.0 ! ! D86 D(6,21,22,25) -146.4881 -DE/DX = 0.0 ! ! D87 D(26,21,22,4) 94.8856 -DE/DX = 0.0 ! ! D88 D(26,21,22,23) -145.3401 -DE/DX = 0.0 ! ! D89 D(26,21,22,25) -26.3928 -DE/DX = 0.0 ! ! D90 D(27,21,22,4) -145.4435 -DE/DX = 0.0 ! ! D91 D(27,21,22,23) -25.6692 -DE/DX = 0.0 ! ! D92 D(27,21,22,25) 93.2781 -DE/DX = 0.0 ! ! D93 D(4,22,23,24) 49.4368 -DE/DX = 0.0 ! ! D94 D(21,22,23,24) -64.8647 -DE/DX = 0.0 ! ! D95 D(25,22,23,24) 172.5086 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.307777 -0.981118 0.109285 2 8 0 0.240099 -0.439708 1.636151 3 6 0 1.398613 -0.414001 2.480901 4 6 0 0.957876 -0.046087 3.897869 5 8 0 -0.055840 -0.923167 4.441649 6 6 0 0.568694 -2.063954 5.000632 7 7 0 0.466422 -3.173386 4.027170 8 6 0 1.220026 -4.334845 3.946710 9 7 0 2.172604 -4.770103 4.782732 10 6 0 2.679035 -5.939746 4.376759 11 7 0 2.353752 -6.669422 3.299069 12 6 0 1.398099 -6.202507 2.475379 13 7 0 1.084727 -6.917202 1.367552 14 1 0 0.259115 -6.679024 0.838818 15 1 0 1.465428 -7.848441 1.283487 16 6 0 0.774163 -4.975280 2.786246 17 7 0 -0.233544 -4.248118 2.170504 18 6 0 -0.398309 -3.203862 2.957102 19 1 0 -1.094298 -2.396920 2.786416 20 1 0 3.458641 -6.362896 5.006656 21 6 0 2.031553 -1.660314 5.311916 22 6 0 2.086552 -0.160699 4.935808 23 8 0 1.860426 0.697018 6.043205 24 1 0 0.948265 0.548851 6.343914 25 1 0 3.064336 0.125758 4.539317 26 1 0 2.738147 -2.254279 4.730191 27 1 0 2.279175 -1.800120 6.365977 28 1 0 -0.001025 -2.343239 5.891088 29 1 0 0.513192 0.951986 3.890191 30 1 0 1.904338 -1.384913 2.449220 31 1 0 2.098890 0.348706 2.119145 32 8 0 0.985924 -2.431290 0.197599 33 1 0 0.412669 -3.107518 0.630531 34 8 0 1.533004 -0.154779 -0.549260 35 1 0 1.203215 0.343745 -1.314488 36 8 0 -0.997017 -0.843583 -0.564083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.621427 0.000000 3 C 2.671350 1.434022 0.000000 4 C 3.956044 2.405309 1.528859 0.000000 5 O 4.347983 2.862190 2.493836 1.446577 0.000000 6 C 5.016561 3.750450 3.124124 2.332237 1.415591 7 N 4.492330 3.638844 3.297595 3.168318 2.346921 8 C 5.177404 4.633684 4.189690 4.297039 3.675914 9 N 6.298817 5.691034 4.987295 4.957304 4.458835 10 C 6.958605 6.611335 5.980603 6.158485 5.714002 11 N 6.835023 6.785437 6.380594 6.795263 6.334909 12 C 5.835247 5.937602 5.788509 6.333939 5.818212 13 N 6.117514 6.537848 6.605277 7.323306 6.832233 14 H 5.744625 6.290085 6.576124 7.337705 6.797755 15 H 7.062508 7.517654 7.530548 8.244351 7.761936 16 C 4.830835 4.709496 4.613940 5.056323 4.455209 17 N 3.900633 3.874772 4.178605 4.696843 4.030506 18 C 3.680925 3.129380 3.352465 3.563119 2.742760 19 H 3.337265 2.633325 3.199987 3.312576 2.447477 20 H 7.929421 7.536808 6.783252 6.883698 6.500881 21 C 5.522688 4.267368 3.157302 2.399591 2.378646 22 C 5.208882 3.791433 2.562028 1.537648 2.327100 23 O 6.359109 4.831121 3.760006 2.443208 2.976921 24 H 6.451483 4.862281 4.006591 2.517375 2.606468 25 H 5.333759 4.089553 2.702416 2.208656 3.293218 26 H 5.374050 4.371041 3.200044 2.956051 3.108292 27 H 6.610853 5.327270 4.217882 3.303637 3.150298 28 H 5.948107 4.667554 4.160567 3.188937 2.029897 29 H 4.251393 2.663098 2.153135 1.092682 2.035707 30 H 2.861356 2.079468 1.095186 2.187883 2.832893 31 H 3.002675 2.076050 1.096803 2.149799 3.413876 32 O 1.603335 2.567506 3.074611 4.402497 4.622950 33 H 2.191866 2.856267 3.413355 4.510555 4.417637 34 O 1.617931 2.555154 3.044197 4.485482 5.293772 35 H 2.141074 3.201197 3.875220 5.232669 6.026889 36 O 1.474729 2.556286 3.898142 4.936256 5.094066 6 7 8 9 10 6 C 0.000000 7 N 1.479502 0.000000 8 C 2.586876 1.386859 0.000000 9 N 3.153291 2.455898 1.340070 0.000000 10 C 4.456963 3.559581 2.211189 1.337667 0.000000 11 N 5.224182 4.039110 2.674888 2.416916 1.341510 12 C 4.918581 3.528690 2.384258 2.824096 2.307614 13 N 6.084371 4.633791 3.652250 4.178153 3.542959 14 H 6.222170 4.743212 4.009678 4.781200 4.349662 15 H 6.934088 5.511982 4.415692 4.713913 3.832008 16 C 3.663542 2.209393 1.398438 2.446158 2.662416 17 N 3.663848 2.256592 2.296801 3.589673 4.026448 18 C 2.531896 1.376130 2.208496 3.520742 4.355517 19 H 2.789115 2.139677 3.233872 4.504434 5.414688 20 H 5.180032 4.481712 3.201231 2.059375 1.087940 21 C 1.549121 2.527765 3.110543 3.157645 4.428013 22 C 2.435256 3.539312 4.376377 4.612748 5.836177 23 O 3.221567 4.581230 5.488629 5.619222 6.891575 24 H 2.962302 4.410728 5.447102 5.676933 6.997654 25 H 3.351996 4.230343 4.863090 4.982358 6.079903 26 H 2.194513 2.549457 2.692079 2.579141 3.702847 27 H 2.204432 3.262201 3.660530 3.367317 4.610139 28 H 1.093386 2.093285 3.039418 3.441334 4.734002 29 H 3.214351 4.127911 5.334172 6.024332 7.240414 30 H 2.958841 2.784989 3.378292 4.120285 5.006202 31 H 4.057757 4.325580 5.103728 5.770817 6.706565 32 O 4.835094 3.935251 4.211194 5.282205 5.713253 33 H 4.495681 3.397703 3.627010 4.806489 5.214610 34 O 5.947785 5.585096 6.146923 7.080992 7.684068 35 H 6.788252 6.437886 7.040574 8.016685 8.605265 36 O 5.908198 5.352498 6.119758 7.352040 7.993507 11 12 13 14 15 11 N 0.000000 12 C 1.345269 0.000000 13 N 2.324344 1.355090 0.000000 14 H 3.231165 2.050045 1.008922 0.000000 15 H 2.498355 2.033282 1.009558 1.737946 0.000000 16 C 2.372384 1.411389 2.424912 2.638275 3.315295 17 N 3.718935 2.564146 3.083274 2.815210 4.078680 18 C 4.438568 3.528599 4.302901 4.122631 5.276989 19 H 5.514176 4.559745 5.214812 4.895026 6.207259 20 H 2.056840 3.267862 4.380160 5.263818 4.476799 21 C 5.408006 5.392470 6.639982 6.952524 7.405515 22 C 6.716680 6.559811 7.706259 7.912864 8.533851 23 O 7.876426 7.781168 8.968823 9.168197 9.789576 24 H 7.959267 7.794149 8.973558 9.111706 9.817835 25 H 6.943891 6.861715 7.973846 8.238205 8.760410 26 H 4.657183 4.740086 5.981971 6.392711 6.692849 27 H 5.755136 5.940881 7.252274 7.644203 7.942045 28 H 5.565913 5.340277 6.523983 6.662742 7.327189 29 H 7.862757 7.346532 8.283385 8.222393 9.227631 30 H 5.371243 4.844190 5.696313 5.773020 6.582459 31 H 7.121187 6.598213 7.374743 7.376517 8.263947 32 O 5.426954 4.424957 4.637019 4.356909 5.545683 33 H 4.855519 3.735438 3.938090 3.580869 4.900102 34 O 7.610772 6.763259 7.043116 6.790828 7.909233 35 H 8.473084 7.566670 7.741364 7.405899 8.598264 36 O 7.751903 6.610067 6.704753 6.131752 7.651483 16 17 18 19 20 16 C 0.000000 17 N 1.386859 0.000000 18 C 2.131151 1.317708 0.000000 19 H 3.184193 2.132411 1.079208 0.000000 20 H 3.749950 5.113539 5.390383 6.433326 0.000000 21 C 4.353050 4.657882 3.719129 4.085546 4.923824 22 C 5.433523 5.453140 4.398937 4.442789 6.352550 23 O 6.630439 6.620943 5.462854 5.376758 7.312394 24 H 6.572925 6.467220 5.231311 5.050290 7.474121 25 H 5.859927 5.968089 5.057636 5.170185 6.517401 26 H 3.878144 4.399811 3.725977 4.299563 4.180463 27 H 5.016092 5.468862 4.556297 4.954771 4.904877 28 H 4.143501 4.186331 3.083306 3.291978 5.376723 29 H 6.034839 5.527750 4.355750 3.875244 7.964274 30 H 3.779103 3.584155 2.978037 3.182716 5.808325 31 H 5.526731 5.154966 4.422546 4.263820 7.431840 32 O 3.635632 2.946238 3.182424 3.321216 6.685722 33 H 2.875121 2.022394 2.465745 2.724654 6.247072 34 O 5.910895 5.222379 5.032043 4.801734 8.550848 35 H 6.729943 5.940930 5.779002 5.441251 9.488036 36 O 5.606488 4.433026 4.281135 3.694342 9.019359 21 22 23 24 25 21 C 0.000000 22 C 1.547038 0.000000 23 O 2.474082 1.418852 0.000000 24 H 2.668134 1.944716 0.971811 0.000000 25 H 2.203089 1.093309 2.009332 2.813065 0.000000 26 H 1.091089 2.202256 3.347321 3.696663 2.409857 27 H 1.091745 2.184076 2.552495 2.699902 2.768062 28 H 2.221080 3.167652 3.568095 3.077400 4.161691 29 H 3.339286 2.192452 2.552551 2.524394 2.759050 30 H 2.878725 2.777592 4.153684 4.452209 2.827761 31 H 3.772861 2.862382 3.946699 4.383225 2.615153 32 O 5.276739 5.368201 6.687464 6.830801 5.450579 33 H 5.160480 5.479145 6.772558 6.804311 5.723987 34 O 6.071950 5.512932 6.655326 6.953623 5.321400 35 H 6.972203 6.332530 7.395429 7.665389 6.146407 36 O 6.660829 6.342202 7.361704 7.310501 6.593854 26 27 28 29 30 26 H 0.000000 27 H 1.758611 0.000000 28 H 2.976350 2.391613 0.000000 29 H 3.992013 4.101500 3.889282 0.000000 30 H 2.579508 3.956499 4.049105 3.077789 0.000000 31 H 3.741890 4.762933 5.087609 2.452547 1.775454 32 O 4.862716 6.334016 5.779068 5.030434 2.647298 33 H 4.789893 6.171586 5.331859 5.207212 2.915489 34 O 5.808001 7.147337 6.972854 4.687608 3.262209 35 H 6.756026 8.046327 7.783983 5.285335 4.200634 36 O 6.631052 7.724903 6.701507 5.034417 4.217926 31 32 33 34 35 31 H 0.000000 32 O 3.558007 0.000000 33 H 4.123688 0.986577 0.000000 34 O 2.773826 2.457560 3.371310 0.000000 35 H 3.548534 3.167719 4.039712 0.971009 0.000000 36 O 4.266838 2.651986 2.922280 2.622151 2.610339 36 36 O 0.000000 Stoichiometry C10H14N5O6P Framework group C1[X(C10H14N5O6P)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.209579 -2.232147 0.129376 2 8 0 2.377571 -0.666836 -0.258703 3 6 0 2.029258 0.380368 0.656972 4 6 0 2.112382 1.717142 -0.080277 5 8 0 1.292718 1.780910 -1.270516 6 6 0 -0.028055 2.136705 -0.906005 7 7 0 -0.847149 0.905220 -0.867805 8 6 0 -2.055476 0.681489 -0.224946 9 7 0 -2.813529 1.554551 0.452480 10 6 0 -3.915704 0.970032 0.935077 11 7 0 -4.312270 -0.306113 0.817430 12 6 0 -3.526291 -1.159834 0.136884 13 7 0 -3.903109 -2.457825 0.039420 14 1 0 -3.426014 -3.067178 -0.607875 15 1 0 -4.833953 -2.703035 0.343735 16 6 0 -2.328771 -0.674435 -0.430878 17 7 0 -1.334473 -1.274607 -1.188864 18 6 0 -0.493834 -0.292830 -1.445368 19 1 0 0.425085 -0.387095 -2.003393 20 1 0 -4.587484 1.615726 1.496685 21 6 0 0.067478 2.846951 0.467386 22 6 0 1.588031 2.902512 0.746956 23 8 0 2.182719 4.123536 0.336362 24 1 0 2.105265 4.173513 -0.631067 25 1 0 1.811154 2.813042 1.813509 26 1 0 -0.470252 2.292251 1.237859 27 1 0 -0.353470 3.853836 0.437530 28 1 0 -0.422223 2.779276 -1.697981 29 1 0 3.138673 1.880206 -0.418052 30 1 0 1.029266 0.200440 1.065719 31 1 0 2.742738 0.390963 1.489925 32 8 0 0.695345 -2.389705 0.632321 33 1 0 0.029072 -2.283468 -0.087490 34 8 0 2.976184 -2.372428 1.547240 35 1 0 3.685304 -3.029966 1.459759 36 8 0 2.695806 -3.105912 -0.954573 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3142507 0.2374212 0.1528216 ********************************************************************** 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 -- -77.24388 -19.19146 -19.18953 -19.18672 -19.17918 Alpha occ. eigenvalues -- -19.16556 -19.10981 -14.41323 -14.36872 -14.34930 Alpha occ. eigenvalues -- -14.33708 -14.33083 -10.31164 -10.28551 -10.27096 Alpha occ. eigenvalues -- -10.26929 -10.26590 -10.26540 -10.26494 -10.25749 Alpha occ. eigenvalues -- -10.22557 -10.21160 -6.68891 -4.85320 -4.85251 Alpha occ. eigenvalues -- -4.85076 -1.10029 -1.09113 -1.04676 -1.04119 Alpha occ. eigenvalues -- -1.03558 -1.02960 -0.98719 -0.96075 -0.94550 Alpha occ. eigenvalues -- -0.90762 -0.86893 -0.80724 -0.78978 -0.77456 Alpha occ. eigenvalues -- -0.71651 -0.67527 -0.66186 -0.64621 -0.63614 Alpha occ. eigenvalues -- -0.62905 -0.59744 -0.57805 -0.56454 -0.55782 Alpha occ. eigenvalues -- -0.54021 -0.53173 -0.52787 -0.51355 -0.50368 Alpha occ. eigenvalues -- -0.49316 -0.48724 -0.47169 -0.46655 -0.45668 Alpha occ. eigenvalues -- -0.44923 -0.44760 -0.44097 -0.43125 -0.42748 Alpha occ. eigenvalues -- -0.41147 -0.40587 -0.39435 -0.38530 -0.37186 Alpha occ. eigenvalues -- -0.37009 -0.36565 -0.35455 -0.34819 -0.34762 Alpha occ. eigenvalues -- -0.33060 -0.31853 -0.31456 -0.29888 -0.29780 Alpha occ. eigenvalues -- -0.29543 -0.28999 -0.28299 -0.27467 -0.26041 Alpha occ. eigenvalues -- -0.23128 Alpha virt. eigenvalues -- -0.03262 -0.00696 0.02049 0.04066 0.05696 Alpha virt. eigenvalues -- 0.07400 0.07492 0.08148 0.08557 0.09016 Alpha virt. eigenvalues -- 0.10987 0.11852 0.12532 0.12971 0.13408 Alpha virt. eigenvalues -- 0.13736 0.14571 0.14994 0.15146 0.15775 Alpha virt. eigenvalues -- 0.16494 0.17053 0.18314 0.18702 0.19821 Alpha virt. eigenvalues -- 0.20571 0.21405 0.21962 0.23451 0.24773 Alpha virt. eigenvalues -- 0.24907 0.26303 0.27104 0.28233 0.29380 Alpha virt. eigenvalues -- 0.31535 0.32177 0.33478 0.34830 0.35737 Alpha virt. eigenvalues -- 0.37188 0.38433 0.39053 0.41283 0.44033 Alpha virt. eigenvalues -- 0.46057 0.48436 0.49694 0.50302 0.50946 Alpha virt. eigenvalues -- 0.52353 0.54042 0.54773 0.56283 0.56892 Alpha virt. eigenvalues -- 0.57455 0.58263 0.58634 0.58850 0.59624 Alpha virt. eigenvalues -- 0.60747 0.61645 0.62526 0.62722 0.63904 Alpha virt. eigenvalues -- 0.64595 0.64857 0.66659 0.66979 0.67633 Alpha virt. eigenvalues -- 0.68531 0.70506 0.71139 0.73174 0.74079 Alpha virt. eigenvalues -- 0.74914 0.75667 0.76825 0.78235 0.79368 Alpha virt. eigenvalues -- 0.80021 0.80053 0.81322 0.81923 0.81995 Alpha virt. eigenvalues -- 0.82986 0.84334 0.84854 0.85277 0.86120 Alpha virt. eigenvalues -- 0.86966 0.87528 0.87613 0.87962 0.88235 Alpha virt. eigenvalues -- 0.89423 0.90446 0.91134 0.93636 0.93845 Alpha virt. eigenvalues -- 0.94959 0.95583 0.96351 0.97147 0.97481 Alpha virt. eigenvalues -- 0.98408 0.98983 0.99889 1.00542 1.01691 Alpha virt. eigenvalues -- 1.03167 1.04299 1.05216 1.05770 1.06777 Alpha virt. eigenvalues -- 1.09581 1.10082 1.11281 1.12586 1.13124 Alpha virt. eigenvalues -- 1.14346 1.16454 1.17270 1.20382 1.20666 Alpha virt. eigenvalues -- 1.21748 1.22520 1.23550 1.24306 1.26775 Alpha virt. eigenvalues -- 1.27844 1.28925 1.30894 1.31187 1.33640 Alpha virt. eigenvalues -- 1.34396 1.36017 1.37381 1.39690 1.41103 Alpha virt. eigenvalues -- 1.42172 1.43538 1.44922 1.46256 1.48091 Alpha virt. eigenvalues -- 1.49595 1.50648 1.50922 1.52317 1.52711 Alpha virt. eigenvalues -- 1.56546 1.58665 1.59723 1.61388 1.62402 Alpha virt. eigenvalues -- 1.63722 1.65388 1.66629 1.67842 1.70179 Alpha virt. eigenvalues -- 1.70980 1.73003 1.73438 1.74002 1.75142 Alpha virt. eigenvalues -- 1.75357 1.75616 1.76785 1.77773 1.77846 Alpha virt. eigenvalues -- 1.79768 1.81602 1.82245 1.82369 1.83214 Alpha virt. eigenvalues -- 1.86393 1.86733 1.87836 1.89998 1.90812 Alpha virt. eigenvalues -- 1.92589 1.92818 1.94117 1.95195 1.97166 Alpha virt. eigenvalues -- 1.98103 1.99026 1.99912 2.03511 2.03891 Alpha virt. eigenvalues -- 2.05087 2.07454 2.08693 2.10923 2.11518 Alpha virt. eigenvalues -- 2.13464 2.14784 2.15326 2.15877 2.18137 Alpha virt. eigenvalues -- 2.19236 2.19795 2.21525 2.22329 2.24631 Alpha virt. eigenvalues -- 2.25184 2.25444 2.26762 2.30092 2.33183 Alpha virt. eigenvalues -- 2.34059 2.35466 2.36454 2.36954 2.39084 Alpha virt. eigenvalues -- 2.40194 2.41195 2.42285 2.43741 2.45972 Alpha virt. eigenvalues -- 2.46353 2.47806 2.49232 2.49829 2.50799 Alpha virt. eigenvalues -- 2.52162 2.56407 2.59109 2.59750 2.60756 Alpha virt. eigenvalues -- 2.62553 2.64415 2.65754 2.67211 2.67977 Alpha virt. eigenvalues -- 2.70526 2.71590 2.73331 2.74152 2.74664 Alpha virt. eigenvalues -- 2.75401 2.81299 2.82551 2.83655 2.89617 Alpha virt. eigenvalues -- 2.91360 2.92003 2.93766 2.97564 3.02222 Alpha virt. eigenvalues -- 3.05161 3.19110 3.26396 3.42869 3.50054 Alpha virt. eigenvalues -- 3.65925 3.80155 3.81645 3.84795 3.93737 Alpha virt. eigenvalues -- 4.03242 4.04919 4.06926 4.08075 4.16266 Alpha virt. eigenvalues -- 4.20800 4.24052 4.29297 4.31883 4.34727 Alpha virt. eigenvalues -- 4.34933 4.48787 4.53737 4.56266 4.65585 Alpha virt. eigenvalues -- 4.72424 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 12.374169 0.242077 0.002254 -0.002135 -0.000167 -0.000108 2 O 0.242077 8.277339 0.196961 -0.030747 0.002166 0.000219 3 C 0.002254 0.196961 4.991322 0.294596 -0.045511 -0.002039 4 C -0.002135 -0.030747 0.294596 5.012031 0.225678 -0.058719 5 O -0.000167 0.002166 -0.045511 0.225678 8.250820 0.270144 6 C -0.000108 0.000219 -0.002039 -0.058719 0.270144 4.723856 7 N -0.000077 -0.000794 0.003828 0.000167 -0.060556 0.194873 8 C -0.000147 -0.000007 -0.000024 0.000074 0.001870 -0.022843 9 N 0.000000 0.000000 0.000002 -0.000023 0.000016 0.002888 10 C 0.000001 -0.000000 0.000001 -0.000000 0.000000 -0.000006 11 N -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000017 12 C -0.000011 -0.000000 -0.000002 0.000000 0.000001 -0.000070 13 N -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000001 14 H -0.000004 0.000000 0.000000 0.000000 0.000000 -0.000000 15 H 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 16 C -0.000094 -0.000021 -0.000172 0.000004 -0.000311 0.008214 17 N 0.000218 -0.000578 -0.000155 0.000009 0.000407 0.004375 18 C 0.002186 -0.000243 -0.000620 -0.001373 0.004151 -0.034417 19 H 0.001705 0.006496 -0.001531 -0.001011 0.009263 -0.001824 20 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000006 21 C -0.000021 -0.000127 -0.005926 -0.049247 -0.057382 0.327803 22 C 0.000158 0.002226 -0.038343 0.308099 -0.040238 -0.048441 23 O -0.000002 -0.000010 0.002830 -0.032291 -0.003070 0.001882 24 H 0.000001 -0.000003 0.000741 -0.007751 0.009253 0.003813 25 H 0.000013 0.000012 0.002138 -0.047348 0.003616 0.006016 26 H -0.000009 -0.000003 0.000045 0.001845 0.001517 -0.027399 27 H 0.000000 0.000000 0.000023 0.004850 0.002246 -0.023399 28 H -0.000005 -0.000002 -0.000227 0.006105 -0.040257 0.388960 29 H -0.000053 0.000844 -0.044614 0.377380 -0.038937 0.004589 30 H -0.003384 -0.037259 0.354792 -0.033715 -0.003202 0.000013 31 H -0.003645 -0.032616 0.355656 -0.032319 0.002802 0.000061 32 O 0.317394 -0.032698 -0.004486 0.000053 -0.000000 0.000005 33 H -0.007093 0.000738 0.000288 0.000020 0.000019 -0.000051 34 O 0.310309 -0.032292 -0.001861 0.000025 -0.000000 -0.000000 35 H -0.009209 0.000514 0.000176 0.000002 0.000000 0.000000 36 O 0.606798 -0.030918 0.000551 -0.000020 0.000000 -0.000000 7 8 9 10 11 12 1 P -0.000077 -0.000147 0.000000 0.000001 -0.000000 -0.000011 2 O -0.000794 -0.000007 0.000000 -0.000000 -0.000000 -0.000000 3 C 0.003828 -0.000024 0.000002 0.000001 -0.000000 -0.000002 4 C 0.000167 0.000074 -0.000023 -0.000000 -0.000000 0.000000 5 O -0.060556 0.001870 0.000016 0.000000 -0.000000 0.000001 6 C 0.194873 -0.022843 0.002888 -0.000006 0.000017 -0.000070 7 N 7.102713 0.280716 -0.070987 0.003067 0.000714 0.007253 8 C 0.280716 4.717382 0.379346 -0.055449 -0.042295 -0.051342 9 N -0.070987 0.379346 6.941963 0.460360 -0.055063 -0.037342 10 C 0.003067 -0.055449 0.460360 4.665395 0.458429 -0.053809 11 N 0.000714 -0.042295 -0.055063 0.458429 6.861248 0.470380 12 C 0.007253 -0.051342 -0.037342 -0.053809 0.470380 4.522771 13 N -0.000104 0.005580 -0.000046 0.003749 -0.098527 0.318519 14 H 0.000015 0.000390 -0.000004 -0.000156 0.003564 -0.019007 15 H 0.000001 -0.000064 0.000061 0.000227 0.005748 -0.011705 16 C -0.073015 0.415965 -0.057291 -0.040471 -0.038902 0.402792 17 N -0.061899 -0.079862 0.006453 0.000366 0.004203 -0.056468 18 C 0.353417 -0.085909 0.003255 0.000022 -0.000400 0.004626 19 H -0.047779 0.003775 -0.000061 0.000005 0.000002 -0.000191 20 H -0.000125 0.004718 -0.065575 0.394109 -0.063864 0.004059 21 C -0.042017 -0.003059 -0.003857 -0.000028 -0.000001 0.000009 22 C -0.000195 0.000094 0.000360 0.000001 0.000000 0.000000 23 O 0.000013 0.000000 -0.000001 0.000000 -0.000000 0.000000 24 H 0.000140 -0.000001 0.000000 -0.000000 0.000000 -0.000000 25 H -0.000035 -0.000010 0.000005 0.000000 -0.000000 0.000000 26 H -0.008102 0.003341 0.006414 0.000204 0.000011 0.000008 27 H 0.002144 0.000203 0.000221 0.000003 0.000000 0.000000 28 H -0.055530 0.001809 0.000766 0.000010 -0.000001 0.000009 29 H -0.000220 0.000009 0.000000 0.000000 0.000000 0.000000 30 H 0.001001 0.001567 -0.000083 -0.000003 -0.000001 0.000013 31 H 0.000037 0.000001 -0.000000 -0.000000 0.000000 -0.000000 32 O -0.000450 -0.000063 -0.000001 -0.000000 -0.000000 0.000109 33 H 0.000374 0.001154 -0.000012 0.000003 -0.000009 -0.001007 34 O 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 36 O 0.000002 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 13 14 15 16 17 18 1 P -0.000000 -0.000004 0.000000 -0.000094 0.000218 0.002186 2 O -0.000000 0.000000 0.000000 -0.000021 -0.000578 -0.000243 3 C 0.000000 0.000000 -0.000000 -0.000172 -0.000155 -0.000620 4 C -0.000000 0.000000 0.000000 0.000004 0.000009 -0.001373 5 O -0.000000 0.000000 0.000000 -0.000311 0.000407 0.004151 6 C 0.000001 -0.000000 -0.000000 0.008214 0.004375 -0.034417 7 N -0.000104 0.000015 0.000001 -0.073015 -0.061899 0.353417 8 C 0.005580 0.000390 -0.000064 0.415965 -0.079862 -0.085909 9 N -0.000046 -0.000004 0.000061 -0.057291 0.006453 0.003255 10 C 0.003749 -0.000156 0.000227 -0.040471 0.000366 0.000022 11 N -0.098527 0.003564 0.005748 -0.038902 0.004203 -0.000400 12 C 0.318519 -0.019007 -0.011705 0.402792 -0.056468 0.004626 13 N 7.025373 0.316284 0.297475 -0.088308 -0.003163 0.000033 14 H 0.316284 0.363254 -0.022473 -0.006161 0.007225 -0.000115 15 H 0.297475 -0.022473 0.373605 0.007754 -0.000143 0.000008 16 C -0.088308 -0.006161 0.007754 5.049808 0.310460 -0.089281 17 N -0.003163 0.007225 -0.000143 0.310460 6.998550 0.453314 18 C 0.000033 -0.000115 0.000008 -0.089281 0.453314 4.793972 19 H 0.000000 -0.000002 -0.000000 0.003980 -0.037559 0.378388 20 H -0.000134 0.000004 -0.000037 0.000597 0.000016 0.000003 21 C 0.000000 0.000000 0.000000 -0.000302 -0.000114 0.003771 22 C 0.000000 -0.000000 -0.000000 0.000035 0.000004 0.000309 23 O -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000001 24 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000003 25 H 0.000000 0.000000 -0.000000 0.000001 -0.000000 -0.000012 26 H 0.000000 -0.000000 -0.000000 0.000095 -0.000088 0.000247 27 H 0.000000 -0.000000 -0.000000 0.000011 0.000001 -0.000095 28 H 0.000000 0.000000 0.000000 -0.000395 -0.000082 -0.000169 29 H -0.000000 -0.000000 0.000000 -0.000001 0.000001 -0.000042 30 H -0.000000 0.000000 0.000000 0.000155 -0.000047 -0.001625 31 H 0.000000 0.000000 0.000000 -0.000006 -0.000006 0.000159 32 O -0.000013 -0.000015 0.000000 0.002162 -0.017587 0.002464 33 H 0.000265 0.000228 -0.000002 -0.002400 0.057823 -0.001683 34 O -0.000000 -0.000000 0.000000 0.000000 -0.000001 -0.000015 35 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000002 36 O 0.000000 0.000000 0.000000 0.000002 0.000009 -0.000312 19 20 21 22 23 24 1 P 0.001705 -0.000000 -0.000021 0.000158 -0.000002 0.000001 2 O 0.006496 0.000000 -0.000127 0.002226 -0.000010 -0.000003 3 C -0.001531 0.000000 -0.005926 -0.038343 0.002830 0.000741 4 C -0.001011 0.000000 -0.049247 0.308099 -0.032291 -0.007751 5 O 0.009263 -0.000000 -0.057382 -0.040238 -0.003070 0.009253 6 C -0.001824 -0.000006 0.327803 -0.048441 0.001882 0.003813 7 N -0.047779 -0.000125 -0.042017 -0.000195 0.000013 0.000140 8 C 0.003775 0.004718 -0.003059 0.000094 0.000000 -0.000001 9 N -0.000061 -0.065575 -0.003857 0.000360 -0.000001 0.000000 10 C 0.000005 0.394109 -0.000028 0.000001 0.000000 -0.000000 11 N 0.000002 -0.063864 -0.000001 0.000000 -0.000000 0.000000 12 C -0.000191 0.004059 0.000009 0.000000 0.000000 -0.000000 13 N 0.000000 -0.000134 0.000000 0.000000 -0.000000 0.000000 14 H -0.000002 0.000004 0.000000 -0.000000 0.000000 0.000000 15 H -0.000000 -0.000037 0.000000 -0.000000 0.000000 -0.000000 16 C 0.003980 0.000597 -0.000302 0.000035 -0.000000 0.000000 17 N -0.037559 0.000016 -0.000114 0.000004 -0.000000 -0.000000 18 C 0.378388 0.000003 0.003771 0.000309 0.000001 -0.000003 19 H 0.465387 -0.000000 0.000264 0.000121 -0.000000 -0.000001 20 H -0.000000 0.575816 -0.000001 -0.000000 0.000000 0.000000 21 C 0.000264 -0.000001 5.308900 0.299022 -0.050660 -0.005884 22 C 0.000121 -0.000000 0.299022 4.875379 0.263256 -0.033646 23 O -0.000000 0.000000 -0.050660 0.263256 8.235290 0.235344 24 H -0.000001 0.000000 -0.005884 -0.033646 0.235344 0.395764 25 H -0.000003 0.000000 -0.046845 0.380614 -0.040410 0.007605 26 H -0.000014 -0.000020 0.348186 -0.018882 0.002814 -0.000041 27 H -0.000004 -0.000001 0.359424 -0.029468 0.001734 0.000122 28 H 0.000198 -0.000000 -0.041559 0.000865 0.000352 -0.000637 29 H 0.000009 -0.000000 0.006683 -0.037730 0.002498 -0.001345 30 H 0.000123 0.000000 0.003323 -0.003282 -0.000004 -0.000003 31 H 0.000064 -0.000000 -0.000192 0.002252 -0.000052 -0.000021 32 O -0.000062 0.000000 -0.000003 0.000005 -0.000000 -0.000000 33 H -0.001458 0.000000 0.000009 -0.000001 0.000000 -0.000000 34 O 0.000004 0.000000 -0.000000 0.000001 -0.000000 0.000000 35 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 36 O 0.000094 0.000000 0.000000 0.000000 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0.000155 17 N -0.000000 -0.000088 0.000001 -0.000082 0.000001 -0.000047 18 C -0.000012 0.000247 -0.000095 -0.000169 -0.000042 -0.001625 19 H -0.000003 -0.000014 -0.000004 0.000198 0.000009 0.000123 20 H 0.000000 -0.000020 -0.000001 -0.000000 -0.000000 0.000000 21 C -0.046845 0.348186 0.359424 -0.041559 0.006683 0.003323 22 C 0.380614 -0.018882 -0.029468 0.000865 -0.037730 -0.003282 23 O -0.040410 0.002814 0.001734 0.000352 0.002498 -0.000004 24 H 0.007605 -0.000041 0.000122 -0.000637 -0.001345 -0.000003 25 H 0.576643 -0.002297 0.000796 -0.000136 0.000234 -0.000194 26 H -0.002297 0.517359 -0.021569 0.003363 -0.000155 0.001440 27 H 0.000796 -0.021569 0.522082 -0.003679 -0.000148 0.000015 28 H -0.000136 0.003363 -0.003679 0.564118 -0.000181 0.000028 29 H 0.000234 -0.000155 -0.000148 -0.000181 0.554676 0.005027 30 H -0.000194 0.001440 0.000015 0.000028 0.005027 0.584225 31 H 0.002201 0.000047 -0.000007 0.000011 -0.003851 -0.042184 32 O 0.000000 -0.000004 -0.000000 0.000000 -0.000002 0.010242 33 H 0.000000 0.000004 -0.000000 -0.000001 0.000001 -0.000355 34 O -0.000000 0.000000 0.000000 -0.000000 0.000001 -0.000621 35 H 0.000000 -0.000000 -0.000000 0.000000 -0.000001 -0.000024 36 O -0.000000 -0.000000 0.000000 -0.000000 -0.000003 -0.000040 31 32 33 34 35 36 1 P -0.003645 0.317394 -0.007093 0.310309 -0.009209 0.606798 2 O -0.032616 -0.032698 0.000738 -0.032292 0.000514 -0.030918 3 C 0.355656 -0.004486 0.000288 -0.001861 0.000176 0.000551 4 C -0.032319 0.000053 0.000020 0.000025 0.000002 -0.000020 5 O 0.002802 -0.000000 0.000019 -0.000000 0.000000 0.000000 6 C 0.000061 0.000005 -0.000051 -0.000000 0.000000 -0.000000 7 N 0.000037 -0.000450 0.000374 0.000000 -0.000000 0.000002 8 C 0.000001 -0.000063 0.001154 0.000000 -0.000000 -0.000000 9 N -0.000000 -0.000001 -0.000012 -0.000000 0.000000 -0.000000 10 C -0.000000 -0.000000 0.000003 -0.000000 0.000000 0.000000 11 N 0.000000 -0.000000 -0.000009 -0.000000 -0.000000 -0.000000 12 C -0.000000 0.000109 -0.001007 0.000000 -0.000000 -0.000000 13 N 0.000000 -0.000013 0.000265 -0.000000 0.000000 0.000000 14 H 0.000000 -0.000015 0.000228 -0.000000 -0.000000 0.000000 15 H 0.000000 0.000000 -0.000002 0.000000 -0.000000 0.000000 16 C -0.000006 0.002162 -0.002400 0.000000 -0.000000 0.000002 17 N -0.000006 -0.017587 0.057823 -0.000001 0.000000 0.000009 18 C 0.000159 0.002464 -0.001683 -0.000015 0.000002 -0.000312 19 H 0.000064 -0.000062 -0.001458 0.000004 -0.000000 0.000094 20 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 21 C -0.000192 -0.000003 0.000009 -0.000000 -0.000000 0.000000 22 C 0.002252 0.000005 -0.000001 0.000001 -0.000000 0.000000 23 O -0.000052 -0.000000 0.000000 -0.000000 0.000000 -0.000000 24 H -0.000021 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 25 H 0.002201 0.000000 0.000000 -0.000000 0.000000 -0.000000 26 H 0.000047 -0.000004 0.000004 0.000000 -0.000000 -0.000000 27 H -0.000007 -0.000000 -0.000000 0.000000 -0.000000 0.000000 28 H 0.000011 0.000000 -0.000001 -0.000000 0.000000 -0.000000 29 H -0.003851 -0.000002 0.000001 0.000001 -0.000001 -0.000003 30 H -0.042184 0.010242 -0.000355 -0.000621 -0.000024 -0.000040 31 H 0.574260 -0.000228 -0.000025 0.005564 0.000023 -0.000030 32 O -0.000228 8.263209 0.205412 -0.039608 0.000827 -0.027270 33 H -0.000025 0.205412 0.287379 0.000683 -0.000025 -0.001088 34 O 0.005564 -0.039608 0.000683 8.196858 0.249681 -0.030454 35 H 0.000023 0.000827 -0.000025 0.249681 0.311244 0.001843 36 O -0.000030 -0.027270 -0.001088 -0.030454 0.001843 8.013238 Mulliken charges: 1 1 P 1.168881 2 O -0.531273 3 C -0.060691 4 C 0.065759 5 O -0.494336 6 C 0.281591 7 N -0.528591 8 C 0.523080 9 N -0.511764 10 C 0.163970 11 N -0.505253 12 C 0.500406 13 N -0.776983 14 H 0.356972 15 H 0.349545 16 C 0.195096 17 N -0.585683 18 C 0.215987 19 H 0.221624 20 H 0.150442 21 C -0.350167 22 C 0.117427 23 O -0.619513 24 H 0.396552 25 H 0.157398 26 H 0.191643 27 H 0.184492 28 H 0.176268 29 H 0.175329 30 H 0.164064 31 H 0.172042 32 O -0.679394 33 H 0.460809 34 O -0.658272 35 H 0.444947 36 O -0.532401 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 1.168881 2 O -0.531273 3 C 0.275415 4 C 0.241088 5 O -0.494336 6 C 0.457859 7 N -0.528591 8 C 0.523080 9 N -0.511764 10 C 0.314411 11 N -0.505253 12 C 0.500406 13 N -0.070466 16 C 0.195096 17 N -0.585683 18 C 0.437610 21 C 0.025968 22 C 0.274824 23 O -0.222961 32 O -0.218585 34 O -0.213325 36 O -0.532401 Electronic spatial extent (au): = 6935.4857 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0796 Y= 1.6727 Z= 0.5228 Tot= 2.0583 Quadrupole moment (field-independent basis, Debye-Ang): XX= -128.4978 YY= -133.2945 ZZ= -134.4078 XY= 10.5361 XZ= 10.6439 YZ= -8.8417 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.5689 YY= -1.2278 ZZ= -2.3411 XY= 10.5361 XZ= 10.6439 YZ= -8.8417 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 46.4303 YYY= -42.5928 ZZZ= 0.9916 XYY= -44.2106 XXY= -66.0602 XXZ= 18.8756 XZZ= 13.1667 YZZ= 15.8994 YYZ= -5.9116 XYZ= -41.0830 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4463.8350 YYYY= -3454.7548 ZZZZ= -648.1306 XXXY= 86.8081 XXXZ= 149.6866 YYYX= 34.1390 YYYZ= -220.8214 ZZZX= 14.7181 ZZZY= -10.0462 XXYY= -1177.4894 XXZZ= -906.7616 YYZZ= -666.1499 XXYZ= -100.8812 YYXZ= 59.9876 ZZXY= -3.6833 N-N= 2.163711381161D+03 E-N=-7.742694831349D+03 KE= 1.444755315048D+03 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-31G(d)\C10H14N5O6P1\JZHOU\09-May-20 20\0\\#N B3LYP/6-31G(d) OPT Geom=Connectivity\\C10H14O6N5P\\0,1\P,0.30 77770015,-0.9811183414,0.1092846225\O,0.2400988773,-0.4397082809,1.636 1510785\C,1.3986134615,-0.4140009639,2.480901023\C,0.9578758608,-0.046 0874321,3.8978694912\O,-0.0558399856,-0.9231671628,4.4416492574\C,0.56 86944447,-2.0639539435,5.0006315668\N,0.466422088,-3.1733860343,4.0271 696881\C,1.2200257826,-4.3348446691,3.9467098114\N,2.172603589,-4.7701 027731,4.7827320955\C,2.6790345289,-5.9397462445,4.3767586548\N,2.3537 517662,-6.669422154,3.2990694886\C,1.3980985648,-6.2025074249,2.475379 227\N,1.0847271912,-6.9172015093,1.3675521581\H,0.2591150927,-6.679024 4433,0.8388184647\H,1.4654275822,-7.8484408969,1.2834874259\C,0.774163 0828,-4.9752802145,2.7862459196\N,-0.2335440727,-4.2481178794,2.170504 1723\C,-0.3983087842,-3.2038618411,2.9571018995\H,-1.0942981413,-2.396 9202232,2.786415573\H,3.458641413,-6.3628956975,5.0066562025\C,2.03155 25431,-1.660313613,5.311916093\C,2.086551729,-0.1606989823,4.935807542 \O,1.8604258661,0.6970179574,6.0432051308\H,0.948265025,0.5488509686,6 .3439140797\H,3.0643362073,0.1257581412,4.5393174893\H,2.7381469692,-2 .2542793259,4.7301909935\H,2.2791753045,-1.8001195396,6.3659769581\H,- 0.0010248386,-2.3432394356,5.8910876162\H,0.513191728,0.9519861386,3.8 901908533\H,1.904338482,-1.3849133681,2.4492201433\H,2.0988897967,0.34 87062524,2.1191454405\O,0.985924235,-2.4312904227,0.1975994019\H,0.412 6690793,-3.1075179182,0.630530755\O,1.533004299,-0.1547785115,-0.54926 03982\H,1.2032149178,0.343744806,-1.3144875715\O,-0.9970165567,-0.8435 826455,-0.564083159\\Version=ES64L-G16RevC.01\State=1-A\HF=-1456.02990 47\RMSD=7.777e-09\RMSF=1.116e-05\Dipole=0.4016268,-0.2147339,0.6695822 \Quadrupole=-7.0756829,7.4086984,-0.3330155,6.1251706,-8.3283365,3.638 231\PG=C01 [X(C10H14N5O6P1)]\\@ The archive entry for this job was punched. GETTING A SIMPLE ANSWER FROM A PROFESSOR IS LIKE GETTING A THIMBLE OF WATER FROM A FIRE HYDRANT. -- PROF. LEN SHAPIRO, NDSU Job cpu time: 0 days 5 hours 29 minutes 5.7 seconds. Elapsed time: 0 days 2 hours 44 minutes 40.2 seconds. File lengths (MBytes): RWF= 87 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Sat May 9 12:41:25 2020.