Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/484748/Gau-9704.inp" -scrdir="/scratch/webmo-13362/484748/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 9705. 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 8-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; ---------- C9H14O7N3P ---------- 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 C 8 B8 7 A7 6 D6 0 C 9 B9 8 A8 7 D7 0 N 10 B10 9 A9 8 D8 0 C 7 B11 6 A10 5 D9 0 O 12 B12 7 A11 6 D10 0 N 10 B13 11 A12 12 D11 0 H 14 B14 10 A13 11 D12 0 H 14 B15 10 A14 11 D13 0 H 9 B16 8 A15 7 D14 0 H 8 B17 7 A16 6 D15 0 C 6 B18 5 A17 4 D16 0 C 4 B19 5 A18 6 D17 0 O 20 B20 4 A19 5 D18 0 H 21 B21 20 A20 4 D19 0 H 20 B22 21 A21 22 D20 0 H 19 B23 20 A22 21 D21 0 H 19 B24 20 A23 21 D22 0 H 6 B25 5 A24 4 D23 0 H 4 B26 5 A25 6 D24 0 H 3 B27 2 A26 1 D25 0 H 3 B28 2 A27 1 D26 0 O 1 B29 2 A28 3 D27 0 H 30 B30 1 A29 2 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 Variables: B1 1.61838 B2 1.41842 B3 1.52313 B4 1.44079 B5 1.43466 B6 1.43369 B7 1.38513 B8 1.33164 B9 1.48612 B10 1.3073 B11 1.41651 B12 1.23246 B13 1.37566 B14 1.01464 B15 1.01436 B16 1.08179 B17 1.07728 B18 1.52004 B19 1.52235 B20 1.42598 B21 0.97248 B22 1.09399 B23 1.09667 B24 1.09461 B25 1.09638 B26 1.09564 B27 1.09233 B28 1.09519 B29 1.61706 B30 0.98094 B31 1.6171 B32 0.98089 B33 1.50079 A1 118.44881 A2 108.84733 A3 107.90286 A4 109.28873 A5 109.32117 A6 118.61023 A7 122.66886 A8 116.35588 A9 121.65502 A10 121.92955 A11 121.01834 A12 120.15251 A13 122.01464 A14 120.87421 A15 123.15147 A16 119.05855 A17 107.33849 A18 106.25238 A19 109.89446 A20 107.39582 A21 107.52978 A22 109.66822 A23 114.16462 A24 107.21688 A25 106.9534 A26 109.95621 A27 108.74258 A28 103.7402 A29 118.93987 A30 102.86788 A31 118.93329 A32 114.99606 D1 -179.99789 D2 62.41434 D3 108.60227 D4 -131.6675 D5 32.88868 D6 179.95718 D7 0.05787 D8 -0.07032 D9 -147.1642 D10 -0.04182 D11 179.9946 D12 -179.94712 D13 -0.02396 D14 179.73015 D15 -0.68601 D16 -8.98499 D17 -12.73517 D18 -87.67002 D19 176.31378 D20 -60.03731 D21 -158.27653 D22 -37.09525 D23 109.31721 D24 -132.91452 D25 -56.59398 D26 61.20737 D27 53.15324 D28 175.39783 D29 -54.23287 D30 -173.84089 D31 -179.99964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6184 estimate D2E/DX2 ! ! R2 R(1,30) 1.6171 estimate D2E/DX2 ! ! R3 R(1,32) 1.6171 estimate D2E/DX2 ! ! R4 R(1,34) 1.5008 estimate D2E/DX2 ! ! R5 R(2,3) 1.4184 estimate D2E/DX2 ! ! R6 R(3,4) 1.5231 estimate D2E/DX2 ! ! R7 R(3,28) 1.0923 estimate D2E/DX2 ! ! R8 R(3,29) 1.0952 estimate D2E/DX2 ! ! R9 R(4,5) 1.4408 estimate D2E/DX2 ! ! R10 R(4,20) 1.5224 estimate D2E/DX2 ! ! R11 R(4,27) 1.0956 estimate D2E/DX2 ! ! R12 R(5,6) 1.4347 estimate D2E/DX2 ! ! R13 R(6,7) 1.4337 estimate D2E/DX2 ! ! R14 R(6,19) 1.52 estimate D2E/DX2 ! ! R15 R(6,26) 1.0964 estimate D2E/DX2 ! ! R16 R(7,8) 1.3851 estimate D2E/DX2 ! ! R17 R(7,12) 1.4165 estimate D2E/DX2 ! ! R18 R(8,9) 1.3316 estimate D2E/DX2 ! ! R19 R(8,18) 1.0773 estimate D2E/DX2 ! ! R20 R(9,10) 1.4861 estimate D2E/DX2 ! ! R21 R(9,17) 1.0818 estimate D2E/DX2 ! ! R22 R(10,11) 1.3073 estimate D2E/DX2 ! ! R23 R(10,14) 1.3757 estimate D2E/DX2 ! ! R24 R(11,12) 1.3845 estimate D2E/DX2 ! ! R25 R(12,13) 1.2325 estimate D2E/DX2 ! ! R26 R(14,15) 1.0146 estimate D2E/DX2 ! ! R27 R(14,16) 1.0144 estimate D2E/DX2 ! ! R28 R(19,20) 1.5112 estimate D2E/DX2 ! ! R29 R(19,24) 1.0967 estimate D2E/DX2 ! ! R30 R(19,25) 1.0946 estimate D2E/DX2 ! ! R31 R(20,21) 1.426 estimate D2E/DX2 ! ! R32 R(20,23) 1.094 estimate D2E/DX2 ! ! R33 R(21,22) 0.9725 estimate D2E/DX2 ! ! R34 R(30,31) 0.9809 estimate D2E/DX2 ! ! R35 R(32,33) 0.9809 estimate D2E/DX2 ! ! A1 A(2,1,30) 103.7402 estimate D2E/DX2 ! ! A2 A(2,1,32) 102.8679 estimate D2E/DX2 ! ! A3 A(2,1,34) 114.9961 estimate D2E/DX2 ! ! A4 A(30,1,32) 103.3013 estimate D2E/DX2 ! ! A5 A(30,1,34) 115.315 estimate D2E/DX2 ! ! A6 A(32,1,34) 114.982 estimate D2E/DX2 ! ! A7 A(1,2,3) 118.4488 estimate D2E/DX2 ! ! A8 A(2,3,4) 108.8473 estimate D2E/DX2 ! ! A9 A(2,3,28) 109.9562 estimate D2E/DX2 ! ! A10 A(2,3,29) 108.7426 estimate D2E/DX2 ! ! A11 A(4,3,28) 112.3013 estimate D2E/DX2 ! ! A12 A(4,3,29) 109.1398 estimate D2E/DX2 ! ! A13 A(28,3,29) 107.7875 estimate D2E/DX2 ! ! A14 A(3,4,5) 107.9029 estimate D2E/DX2 ! ! A15 A(3,4,20) 112.8976 estimate D2E/DX2 ! ! A16 A(3,4,27) 110.1483 estimate D2E/DX2 ! ! A17 A(5,4,20) 106.2524 estimate D2E/DX2 ! ! A18 A(5,4,27) 106.9534 estimate D2E/DX2 ! ! A19 A(20,4,27) 112.336 estimate D2E/DX2 ! ! A20 A(4,5,6) 109.2887 estimate D2E/DX2 ! ! A21 A(5,6,7) 109.3212 estimate D2E/DX2 ! ! A22 A(5,6,19) 107.3385 estimate D2E/DX2 ! ! A23 A(5,6,26) 107.2169 estimate D2E/DX2 ! ! A24 A(7,6,19) 112.8185 estimate D2E/DX2 ! ! A25 A(7,6,26) 109.8332 estimate D2E/DX2 ! ! A26 A(19,6,26) 110.1262 estimate D2E/DX2 ! ! A27 A(6,7,8) 118.6102 estimate D2E/DX2 ! ! A28 A(6,7,12) 121.9296 estimate D2E/DX2 ! ! A29 A(8,7,12) 119.4602 estimate D2E/DX2 ! ! A30 A(7,8,9) 122.6689 estimate D2E/DX2 ! ! A31 A(7,8,18) 119.0586 estimate D2E/DX2 ! ! A32 A(9,8,18) 118.2696 estimate D2E/DX2 ! ! A33 A(8,9,10) 116.3559 estimate D2E/DX2 ! ! A34 A(8,9,17) 123.1515 estimate D2E/DX2 ! ! A35 A(10,9,17) 120.4918 estimate D2E/DX2 ! ! A36 A(9,10,11) 121.655 estimate D2E/DX2 ! ! A37 A(9,10,14) 118.1925 estimate D2E/DX2 ! ! A38 A(11,10,14) 120.1525 estimate D2E/DX2 ! ! A39 A(10,11,12) 121.0693 estimate D2E/DX2 ! ! A40 A(7,12,11) 118.7907 estimate D2E/DX2 ! ! A41 A(7,12,13) 121.0183 estimate D2E/DX2 ! ! A42 A(11,12,13) 120.191 estimate D2E/DX2 ! ! A43 A(10,14,15) 122.0146 estimate D2E/DX2 ! ! A44 A(10,14,16) 120.8742 estimate D2E/DX2 ! ! A45 A(15,14,16) 117.1111 estimate D2E/DX2 ! ! A46 A(6,19,20) 102.4943 estimate D2E/DX2 ! ! A47 A(6,19,24) 111.1069 estimate D2E/DX2 ! ! A48 A(6,19,25) 111.5036 estimate D2E/DX2 ! ! A49 A(20,19,24) 109.6682 estimate D2E/DX2 ! ! A50 A(20,19,25) 114.1646 estimate D2E/DX2 ! ! A51 A(24,19,25) 107.8809 estimate D2E/DX2 ! ! A52 A(4,20,19) 103.0904 estimate D2E/DX2 ! ! A53 A(4,20,21) 109.8945 estimate D2E/DX2 ! ! A54 A(4,20,23) 113.2249 estimate D2E/DX2 ! ! A55 A(19,20,21) 109.6899 estimate D2E/DX2 ! ! A56 A(19,20,23) 113.3592 estimate D2E/DX2 ! ! A57 A(21,20,23) 107.5298 estimate D2E/DX2 ! ! A58 A(20,21,22) 107.3958 estimate D2E/DX2 ! ! A59 A(1,30,31) 118.9399 estimate D2E/DX2 ! ! A60 A(1,32,33) 118.9333 estimate D2E/DX2 ! ! D1 D(30,1,2,3) 53.1532 estimate D2E/DX2 ! ! D2 D(32,1,2,3) -54.2329 estimate D2E/DX2 ! ! D3 D(34,1,2,3) -179.9996 estimate D2E/DX2 ! ! D4 D(2,1,30,31) 175.3978 estimate D2E/DX2 ! ! D5 D(32,1,30,31) -77.541 estimate D2E/DX2 ! ! D6 D(34,1,30,31) 48.7513 estimate D2E/DX2 ! ! D7 D(2,1,32,33) -173.8409 estimate D2E/DX2 ! ! D8 D(30,1,32,33) 78.4394 estimate D2E/DX2 ! ! D9 D(34,1,32,33) -48.065 estimate D2E/DX2 ! ! D10 D(1,2,3,4) -179.9979 estimate D2E/DX2 ! ! D11 D(1,2,3,28) -56.594 estimate D2E/DX2 ! ! D12 D(1,2,3,29) 61.2074 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 62.4143 estimate D2E/DX2 ! ! D14 D(2,3,4,20) 179.5251 estimate D2E/DX2 ! ! D15 D(2,3,4,27) -54.0047 estimate D2E/DX2 ! ! D16 D(28,3,4,5) -59.5777 estimate D2E/DX2 ! ! D17 D(28,3,4,20) 57.533 estimate D2E/DX2 ! ! D18 D(28,3,4,27) -175.9967 estimate D2E/DX2 ! ! D19 D(29,3,4,5) -179.0402 estimate D2E/DX2 ! ! D20 D(29,3,4,20) -61.9295 estimate D2E/DX2 ! ! D21 D(29,3,4,27) 64.5408 estimate D2E/DX2 ! ! D22 D(3,4,5,6) 108.6023 estimate D2E/DX2 ! ! D23 D(20,4,5,6) -12.7352 estimate D2E/DX2 ! ! D24 D(27,4,5,6) -132.9145 estimate D2E/DX2 ! ! D25 D(3,4,20,19) -88.8774 estimate D2E/DX2 ! ! D26 D(3,4,20,21) 154.2491 estimate D2E/DX2 ! ! D27 D(3,4,20,23) 33.9938 estimate D2E/DX2 ! ! D28 D(5,4,20,19) 29.2035 estimate D2E/DX2 ! ! D29 D(5,4,20,21) -87.67 estimate D2E/DX2 ! ! D30 D(5,4,20,23) 152.0746 estimate D2E/DX2 ! ! D31 D(27,4,20,19) 145.8281 estimate D2E/DX2 ! ! D32 D(27,4,20,21) 28.9546 estimate D2E/DX2 ! ! D33 D(27,4,20,23) -91.3008 estimate D2E/DX2 ! ! D34 D(4,5,6,7) -131.6675 estimate D2E/DX2 ! ! D35 D(4,5,6,19) -8.985 estimate D2E/DX2 ! ! D36 D(4,5,6,26) 109.3172 estimate D2E/DX2 ! ! D37 D(5,6,7,8) 32.8887 estimate D2E/DX2 ! ! D38 D(5,6,7,12) -147.1642 estimate D2E/DX2 ! ! D39 D(19,6,7,8) -86.4606 estimate D2E/DX2 ! ! D40 D(19,6,7,12) 93.4865 estimate D2E/DX2 ! ! D41 D(26,6,7,8) 150.2686 estimate D2E/DX2 ! ! D42 D(26,6,7,12) -29.7842 estimate D2E/DX2 ! ! D43 D(5,6,19,20) 26.8761 estimate D2E/DX2 ! ! D44 D(5,6,19,24) -90.193 estimate D2E/DX2 ! ! D45 D(5,6,19,25) 149.421 estimate D2E/DX2 ! ! D46 D(7,6,19,20) 147.3668 estimate D2E/DX2 ! ! D47 D(7,6,19,24) 30.2978 estimate D2E/DX2 ! ! D48 D(7,6,19,25) -90.0882 estimate D2E/DX2 ! ! D49 D(26,6,19,20) -89.5253 estimate D2E/DX2 ! ! D50 D(26,6,19,24) 153.4056 estimate D2E/DX2 ! ! D51 D(26,6,19,25) 33.0197 estimate D2E/DX2 ! ! D52 D(6,7,8,9) 179.9572 estimate D2E/DX2 ! ! D53 D(6,7,8,18) -0.686 estimate D2E/DX2 ! ! D54 D(12,7,8,9) 0.0087 estimate D2E/DX2 ! ! D55 D(12,7,8,18) 179.3655 estimate D2E/DX2 ! ! D56 D(6,7,12,11) 179.9841 estimate D2E/DX2 ! ! D57 D(6,7,12,13) -0.0418 estimate D2E/DX2 ! ! D58 D(8,7,12,11) -0.0692 estimate D2E/DX2 ! ! D59 D(8,7,12,13) 179.9049 estimate D2E/DX2 ! ! D60 D(7,8,9,10) 0.0579 estimate D2E/DX2 ! ! D61 D(7,8,9,17) 179.7301 estimate D2E/DX2 ! ! D62 D(18,8,9,10) -179.3038 estimate D2E/DX2 ! ! D63 D(18,8,9,17) 0.3685 estimate D2E/DX2 ! ! D64 D(8,9,10,11) -0.0703 estimate D2E/DX2 ! ! D65 D(8,9,10,14) 179.9466 estimate D2E/DX2 ! ! D66 D(17,9,10,11) -179.7519 estimate D2E/DX2 ! ! D67 D(17,9,10,14) 0.265 estimate D2E/DX2 ! ! D68 D(9,10,11,12) 0.0119 estimate D2E/DX2 ! ! D69 D(14,10,11,12) 179.9946 estimate D2E/DX2 ! ! D70 D(9,10,14,15) 0.0362 estimate D2E/DX2 ! ! D71 D(9,10,14,16) 179.9594 estimate D2E/DX2 ! ! D72 D(11,10,14,15) -179.9471 estimate D2E/DX2 ! ! D73 D(11,10,14,16) -0.024 estimate D2E/DX2 ! ! D74 D(10,11,12,7) 0.0574 estimate D2E/DX2 ! ! D75 D(10,11,12,13) -179.9169 estimate D2E/DX2 ! ! D76 D(6,19,20,4) -33.3875 estimate D2E/DX2 ! ! D77 D(6,19,20,21) 83.6308 estimate D2E/DX2 ! ! D78 D(6,19,20,23) -156.169 estimate D2E/DX2 ! ! D79 D(24,19,20,4) 84.7052 estimate D2E/DX2 ! ! D80 D(24,19,20,21) -158.2765 estimate D2E/DX2 ! ! D81 D(24,19,20,23) -38.0764 estimate D2E/DX2 ! ! D82 D(25,19,20,4) -154.1136 estimate D2E/DX2 ! ! D83 D(25,19,20,21) -37.0953 estimate D2E/DX2 ! ! D84 D(25,19,20,23) 83.1049 estimate D2E/DX2 ! ! D85 D(4,20,21,22) 176.3138 estimate D2E/DX2 ! ! D86 D(19,20,21,22) 63.65 estimate D2E/DX2 ! ! D87 D(23,20,21,22) -60.0373 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= 192 maximum allowed number of steps= 204. 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 1.618376 3 6 0 1.247139 0.000000 2.294075 4 6 0 0.993090 -0.000053 3.795866 5 8 0 0.293247 -1.215240 4.126631 6 6 0 1.176682 -2.091555 4.840684 7 7 0 1.111407 -3.402991 4.265061 8 6 0 0.888760 -3.519112 2.902881 9 6 0 0.814193 -4.696102 2.284495 10 6 0 0.982385 -5.901365 3.137495 11 7 0 1.193316 -5.807222 4.424227 12 6 0 1.268656 -4.573255 5.047522 13 8 0 1.469650 -4.503315 6.261469 14 7 0 0.911070 -7.137263 2.537564 15 1 0 0.749342 -7.243151 1.541504 16 1 0 1.020683 -7.986751 3.080959 17 1 0 0.636438 -4.795971 1.222091 18 1 0 0.759810 -2.625175 2.315697 19 6 0 2.569143 -1.485955 4.771282 20 6 0 2.276997 -0.011681 4.613796 21 8 0 2.042113 0.571001 5.893929 22 1 0 2.865654 0.491686 6.405005 23 1 0 3.093243 0.544432 4.143383 24 1 0 3.114793 -1.850055 3.892433 25 1 0 3.159065 -1.733479 5.659480 26 1 0 0.830860 -2.124123 5.880583 27 1 0 0.334077 0.832121 4.067168 28 1 0 1.844224 -0.857114 1.974645 29 1 0 1.794506 0.908897 2.022515 30 8 0 0.941963 -1.257007 -0.384083 31 1 0 1.041466 -1.504650 -1.328019 32 8 0 0.921444 1.279160 -0.360133 33 1 0 1.006014 1.554140 -1.297883 34 8 0 -1.360223 0.000009 -0.634168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.618376 0.000000 3 C 2.611156 1.418424 0.000000 4 C 3.923624 2.393260 1.523127 0.000000 5 O 4.311830 2.802525 2.396869 1.440787 0.000000 6 C 5.402907 4.017767 3.296177 2.345151 1.434663 7 N 5.568332 4.452024 3.934915 3.437169 2.339830 8 C 4.647662 3.850195 3.589322 3.632091 2.675823 9 C 5.285376 4.812483 4.716026 4.936509 3.972562 10 C 6.755373 6.172432 5.967208 5.937933 4.838705 11 N 7.397406 6.559012 6.185813 5.844497 4.688816 12 C 6.928321 5.855185 5.338220 4.749395 3.616037 13 O 7.851479 6.633102 6.005796 5.156130 4.093031 14 N 7.629535 7.253652 7.149318 7.247745 6.162564 15 H 7.443184 7.282215 7.299137 7.589732 6.574695 16 H 8.621037 8.183467 8.028615 8.018678 6.890279 17 H 4.989979 4.854218 4.952115 5.454571 4.623393 18 H 3.582081 2.820481 2.670113 3.022678 2.342025 19 C 5.619047 4.330055 3.176840 2.375560 2.380875 20 C 5.145092 3.762632 2.538080 1.522354 2.370896 21 O 6.263759 4.772487 3.730547 2.414213 3.061460 22 H 7.034047 5.600495 4.445345 3.248986 3.836908 23 H 5.199248 4.029916 2.669166 2.197242 3.307069 24 H 5.317488 4.277380 3.076619 2.816639 2.901545 25 H 6.709274 5.414348 4.241033 3.342045 3.291065 26 H 6.307415 4.834112 4.189060 2.980610 2.047302 27 H 4.164839 2.607799 2.161011 1.095636 2.048631 28 H 2.834613 2.064639 1.092332 2.185366 2.676719 29 H 2.852527 2.051749 1.095193 2.147843 3.345600 30 O 1.617059 2.545035 2.974178 4.365149 4.557315 31 H 2.261030 3.468410 3.927574 5.340445 5.513329 32 O 1.617098 2.529784 2.964313 4.349005 5.171819 33 H 2.260955 3.454270 3.921180 5.325595 6.132116 34 O 1.500792 2.631380 3.920835 5.016302 5.184207 6 7 8 9 10 6 C 0.000000 7 N 1.433690 0.000000 8 C 2.424025 1.385132 0.000000 9 C 3.667310 2.383928 1.331640 0.000000 10 C 4.177709 2.744071 2.395608 1.486122 0.000000 11 N 3.738970 2.410886 2.764543 2.440651 1.307300 12 C 2.492002 1.416506 2.419716 2.802846 2.343935 13 O 2.814436 2.307531 3.547705 4.035234 3.457049 14 N 5.552844 4.119364 3.636615 2.456155 1.375662 15 H 6.132385 4.721830 3.967524 2.653997 2.098067 16 H 6.154210 4.735101 4.473132 3.391956 2.086503 17 H 4.549719 3.380185 2.125815 1.081792 2.238381 18 H 2.614210 2.128060 1.077282 2.071876 3.385013 19 C 1.520038 2.460951 3.232389 4.423686 4.968189 20 C 2.363905 3.602943 4.142041 5.432240 6.208370 21 O 2.991238 4.394547 5.196694 6.502167 7.114245 22 H 3.460182 4.777578 5.679744 6.935433 7.422562 23 H 3.332846 4.418668 4.786542 6.009386 6.856810 24 H 2.171123 2.562034 2.952997 3.997275 4.640066 25 H 2.174508 2.987403 3.992695 5.066170 5.335693 26 H 1.096378 2.079453 3.288778 4.421222 4.670659 27 H 3.139458 4.310404 4.538333 5.828351 6.828209 28 H 3.191181 3.502073 2.976704 3.986828 5.247806 29 H 4.162511 4.907954 4.604637 5.696109 6.948554 30 O 5.296202 5.123329 3.990499 4.354883 5.828654 31 H 6.198035 5.906872 4.688485 4.825689 6.267010 32 O 6.202852 6.584151 5.802736 6.535236 7.987306 33 H 7.141584 7.451886 6.587720 7.206646 8.675120 34 O 6.386277 6.456919 5.472920 5.941392 7.385084 11 12 13 14 15 11 N 0.000000 12 C 1.384504 0.000000 13 O 2.269800 1.232460 0.000000 14 N 2.325546 3.605814 4.595341 0.000000 15 H 3.251014 4.437364 5.504872 1.014645 0.000000 16 H 2.566031 3.947254 4.738305 1.014358 1.731037 17 H 3.403883 3.883713 5.116173 2.699545 2.470519 18 H 3.841777 3.393643 4.427235 4.520071 4.682434 19 C 4.548263 3.361397 3.540340 6.298887 6.847514 20 C 5.899034 4.691782 4.851949 7.546549 8.004178 21 O 6.600168 5.270485 5.119716 8.483029 9.037469 22 H 6.811493 5.481495 5.188397 8.773731 9.378706 23 H 6.635670 5.507931 5.709825 8.145487 8.538741 24 H 4.431033 3.486871 3.919008 5.886139 6.340955 25 H 4.688860 3.465900 3.299774 6.633304 7.288414 26 H 3.977131 2.623719 2.492726 6.026092 6.711088 27 H 6.704228 5.572488 5.879742 8.135336 8.471213 28 H 5.561269 4.856290 5.640209 6.374004 6.493678 29 H 7.157927 6.283405 6.882319 8.110883 8.232838 30 O 6.624763 6.372328 7.414873 6.566154 6.291177 31 H 7.184951 7.079229 8.171638 6.832720 6.422608 32 O 8.554580 7.975842 8.808131 8.901288 8.733592 33 H 9.325625 8.824858 9.698017 9.500534 9.247720 34 O 8.113683 7.752893 8.708497 8.133837 7.851571 16 17 18 19 20 16 H 0.000000 17 H 3.712696 0.000000 18 H 5.422193 2.433834 0.000000 19 C 6.893131 5.223821 3.255980 0.000000 20 C 8.217642 6.089706 3.796507 1.511170 0.000000 21 O 9.065938 7.253026 4.966245 2.401909 1.425984 22 H 9.291775 7.732484 5.556244 2.582254 1.951493 23 H 8.843378 6.564278 4.339557 2.188930 1.093988 24 H 6.534740 4.685231 2.938173 1.096667 2.145200 25 H 7.094002 5.952556 4.210990 1.094610 2.199110 26 H 6.499564 5.373837 3.600627 2.158572 2.856303 27 H 8.900367 6.313581 3.898948 3.296176 2.187634 28 H 7.261809 4.188040 2.101978 2.956709 2.804847 29 H 8.991755 5.875995 3.694079 3.727077 2.791953 30 O 7.569819 3.898385 3.032140 5.410908 5.320898 31 H 7.839461 4.183288 3.822509 6.287736 6.249853 32 O 9.884739 6.284256 4.736035 6.057409 5.314487 33 H 10.497765 6.841839 5.530393 6.965653 6.246211 34 O 9.124648 5.516681 4.481945 6.845940 6.385189 21 22 23 24 25 21 O 0.000000 22 H 0.972475 0.000000 23 H 2.042056 2.273657 0.000000 24 H 3.319359 3.443666 2.407698 0.000000 25 H 2.571609 2.365006 2.737108 1.771441 0.000000 26 H 2.954827 3.355273 3.906076 3.040428 2.371081 27 H 2.514484 3.462696 2.775171 3.867426 4.135011 28 H 4.176058 4.742432 2.868414 2.505632 4.009343 29 H 3.894013 4.530744 2.513491 3.584909 4.698052 30 O 6.630640 7.269817 5.326457 4.833373 6.455016 31 H 7.580644 8.192233 6.192315 5.627710 7.304912 32 O 6.393019 7.082878 5.053533 5.717263 7.093566 33 H 7.332273 7.995096 5.914678 6.555523 7.990555 34 O 7.383630 8.224946 6.553987 6.628622 7.939707 26 27 28 29 30 26 H 0.000000 27 H 3.503519 0.000000 28 H 4.229488 3.084268 0.000000 29 H 5.001251 2.513832 1.767359 0.000000 30 O 6.325368 4.954556 2.556872 3.348087 0.000000 31 H 7.238235 5.921904 3.459959 4.197423 0.980940 32 O 7.108944 4.488412 3.296419 2.564438 2.536364 33 H 8.067879 5.454959 4.150444 3.473197 2.956634 34 O 7.194079 5.066125 4.220077 4.223311 2.634898 31 32 33 34 31 H 0.000000 32 O 2.949713 0.000000 33 H 3.059144 0.980888 0.000000 34 O 2.917796 2.630081 2.907734 0.000000 Stoichiometry C9H14N3O7P Framework group C1[X(C9H14N3O7P)] Deg. of freedom 96 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 3.382587 -1.150350 -0.170791 2 8 0 2.415167 0.054815 -0.651225 3 6 0 1.832146 0.888285 0.337380 4 6 0 0.970861 1.939317 -0.350687 5 8 0 -0.084768 1.255820 -1.053784 6 6 0 -1.329631 1.484669 -0.378356 7 7 0 -2.010491 0.235302 -0.202351 8 6 0 -1.255827 -0.909186 -0.004309 9 6 0 -1.803754 -2.110492 0.168624 10 6 0 -3.288396 -2.169122 0.137690 11 7 0 -4.013611 -1.097386 -0.047997 12 6 0 -3.423792 0.142687 -0.224577 13 8 0 -4.123160 1.142762 -0.396889 14 7 0 -3.894282 -3.391913 0.311271 15 1 0 -3.359152 -4.241358 0.458189 16 1 0 -4.904839 -3.478654 0.298114 17 1 0 -1.221916 -3.009898 0.319645 18 1 0 -0.181260 -0.832944 0.001124 19 6 0 -1.010487 2.172777 0.938902 20 6 0 0.288366 2.881317 0.631351 21 8 0 0.016432 4.129363 -0.002573 22 1 0 -0.469903 4.679465 0.635059 23 1 0 0.890947 3.087879 1.520754 24 1 0 -0.850663 1.439772 1.738801 25 1 0 -1.821369 2.838791 1.250458 26 1 0 -1.927274 2.147517 -1.015143 27 1 0 1.559662 2.476631 -1.102368 28 1 0 1.261339 0.283451 1.045578 29 1 0 2.632712 1.387844 0.893242 30 8 0 2.485503 -1.956980 0.905996 31 1 0 2.840156 -2.785268 1.293815 32 8 0 4.474402 -0.390843 0.749042 33 1 0 5.239693 -0.898303 1.093940 34 8 0 3.957029 -1.982837 -1.279555 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4077203 0.2017187 0.1436907 Standard basis: 6-31G(d) (6D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 332 symmetry adapted basis functions of A symmetry. 332 basis functions, 640 primitive gaussians, 332 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1845.8878678266 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 332 RedAO= T EigKep= 1.20D-03 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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) = -1383.61037043 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.26580 -19.20727 -19.20579 -19.20253 -19.16276 Alpha occ. eigenvalues -- -19.15970 -19.11853 -19.08846 -14.38579 -14.36452 Alpha occ. eigenvalues -- -14.30420 -10.29530 -10.28003 -10.27834 -10.26518 Alpha occ. eigenvalues -- -10.25985 -10.25699 -10.24249 -10.20204 -10.19547 Alpha occ. eigenvalues -- -6.70891 -4.87318 -4.87299 -4.87057 -1.11456 Alpha occ. eigenvalues -- -1.07011 -1.05645 -1.04794 -1.03380 -1.02232 Alpha occ. eigenvalues -- -0.96004 -0.95701 -0.94126 -0.86928 -0.80617 Alpha occ. eigenvalues -- -0.79659 -0.76753 -0.70749 -0.66335 -0.65732 Alpha occ. eigenvalues -- -0.64407 -0.61831 -0.60257 -0.59359 -0.56327 Alpha occ. eigenvalues -- -0.55356 -0.54487 -0.52874 -0.51635 -0.51364 Alpha occ. eigenvalues -- -0.50069 -0.48121 -0.47550 -0.46410 -0.45717 Alpha occ. eigenvalues -- -0.45091 -0.43648 -0.42310 -0.42084 -0.42034 Alpha occ. eigenvalues -- -0.41362 -0.40164 -0.39377 -0.38860 -0.37537 Alpha occ. eigenvalues -- -0.36883 -0.36562 -0.36181 -0.35336 -0.33500 Alpha occ. eigenvalues -- -0.33070 -0.32783 -0.30249 -0.29050 -0.28591 Alpha occ. eigenvalues -- -0.27608 -0.25609 -0.24470 -0.23856 -0.22082 Alpha virt. eigenvalues -- -0.02147 0.00140 0.02518 0.04596 0.05334 Alpha virt. eigenvalues -- 0.06821 0.07388 0.08861 0.09368 0.10334 Alpha virt. eigenvalues -- 0.11265 0.11378 0.12730 0.13089 0.13801 Alpha virt. eigenvalues -- 0.14596 0.15325 0.15814 0.15936 0.16974 Alpha virt. eigenvalues -- 0.17555 0.18622 0.19129 0.20306 0.20731 Alpha virt. eigenvalues -- 0.22787 0.23796 0.24607 0.25727 0.27323 Alpha virt. eigenvalues -- 0.28603 0.30363 0.31965 0.33106 0.33837 Alpha virt. eigenvalues -- 0.34211 0.35433 0.36829 0.38299 0.38997 Alpha virt. eigenvalues -- 0.41199 0.49037 0.49601 0.50501 0.51094 Alpha virt. eigenvalues -- 0.51702 0.53889 0.54524 0.55037 0.56024 Alpha virt. eigenvalues -- 0.56891 0.58134 0.58938 0.59323 0.59680 Alpha virt. eigenvalues -- 0.61903 0.62110 0.62475 0.64154 0.64935 Alpha virt. eigenvalues -- 0.66005 0.67365 0.67573 0.68496 0.70845 Alpha virt. eigenvalues -- 0.71236 0.72317 0.74802 0.75494 0.76882 Alpha virt. eigenvalues -- 0.77559 0.78038 0.81073 0.81121 0.82169 Alpha virt. eigenvalues -- 0.82758 0.83249 0.83879 0.84706 0.85611 Alpha virt. eigenvalues -- 0.85986 0.86708 0.87135 0.87225 0.87607 Alpha virt. eigenvalues -- 0.88493 0.89556 0.90613 0.91660 0.92549 Alpha virt. eigenvalues -- 0.93097 0.94464 0.95010 0.96884 0.97366 Alpha virt. eigenvalues -- 0.97808 0.98470 0.99255 1.00014 1.00172 Alpha virt. eigenvalues -- 1.01473 1.03598 1.05518 1.06570 1.07275 Alpha virt. eigenvalues -- 1.07925 1.09376 1.11069 1.12389 1.14336 Alpha virt. eigenvalues -- 1.15229 1.16562 1.17919 1.19078 1.21481 Alpha virt. eigenvalues -- 1.22997 1.24622 1.26712 1.27738 1.29268 Alpha virt. eigenvalues -- 1.31817 1.32480 1.33836 1.33863 1.35315 Alpha virt. eigenvalues -- 1.37375 1.37855 1.40971 1.41951 1.43022 Alpha virt. eigenvalues -- 1.45432 1.46133 1.47653 1.47974 1.50487 Alpha virt. eigenvalues -- 1.52094 1.55005 1.56787 1.60713 1.62432 Alpha virt. eigenvalues -- 1.63009 1.63769 1.65208 1.65918 1.67826 Alpha virt. eigenvalues -- 1.69486 1.70158 1.70970 1.71959 1.75311 Alpha virt. eigenvalues -- 1.75733 1.76252 1.77781 1.78551 1.79909 Alpha virt. eigenvalues -- 1.81435 1.81536 1.82220 1.83953 1.85741 Alpha virt. eigenvalues -- 1.86181 1.86742 1.87749 1.88565 1.89388 Alpha virt. eigenvalues -- 1.91459 1.93083 1.93496 1.95722 1.96074 Alpha virt. eigenvalues -- 1.97332 2.00192 2.00573 2.01527 2.02619 Alpha virt. eigenvalues -- 2.03593 2.05813 2.06781 2.09393 2.11095 Alpha virt. eigenvalues -- 2.12163 2.13532 2.14146 2.15454 2.17562 Alpha virt. eigenvalues -- 2.18882 2.19868 2.20992 2.22384 2.25302 Alpha virt. eigenvalues -- 2.27373 2.29775 2.31074 2.35892 2.36264 Alpha virt. eigenvalues -- 2.36819 2.38075 2.40010 2.40494 2.42431 Alpha virt. eigenvalues -- 2.43465 2.44323 2.46462 2.47213 2.49199 Alpha virt. eigenvalues -- 2.52416 2.52680 2.53658 2.58067 2.60426 Alpha virt. eigenvalues -- 2.62524 2.65871 2.66890 2.68872 2.69428 Alpha virt. eigenvalues -- 2.69785 2.70877 2.72869 2.75093 2.76785 Alpha virt. eigenvalues -- 2.80296 2.81648 2.86606 2.89027 2.91862 Alpha virt. eigenvalues -- 2.92471 2.96862 3.00130 3.05307 3.06924 Alpha virt. eigenvalues -- 3.28547 3.43193 3.48942 3.68060 3.74162 Alpha virt. eigenvalues -- 3.80055 3.80908 3.90047 4.00017 4.03221 Alpha virt. eigenvalues -- 4.09102 4.10957 4.16737 4.26207 4.30038 Alpha virt. eigenvalues -- 4.33712 4.36836 4.46483 4.54433 4.60985 Alpha virt. eigenvalues -- 4.64218 4.68849 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 12.410711 0.270664 -0.002449 -0.001861 0.000246 -0.000026 2 O 0.270664 8.215753 0.192114 -0.032445 0.001666 -0.000018 3 C -0.002449 0.192114 4.998430 0.312552 -0.058217 0.002538 4 C -0.001861 -0.032445 0.312552 4.925653 0.238699 -0.054030 5 O 0.000246 0.001666 -0.058217 0.238699 8.286297 0.239799 6 C -0.000026 -0.000018 0.002538 -0.054030 0.239799 4.709162 7 N 0.000015 0.000008 0.000920 0.003547 -0.061418 0.241242 8 C 0.001117 -0.002421 -0.000599 -0.000982 0.008275 -0.033418 9 C 0.000024 0.000007 0.000034 0.000014 0.001559 0.005392 10 C -0.000001 -0.000000 -0.000001 -0.000000 -0.000043 0.000292 11 N 0.000000 0.000000 -0.000000 0.000003 -0.000037 0.004599 12 C -0.000001 -0.000000 -0.000002 -0.000031 0.001073 -0.013025 13 O 0.000000 0.000000 0.000000 -0.000003 0.000129 0.009073 14 N 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000009 15 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 16 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 17 H 0.000080 -0.000006 0.000005 0.000002 0.000009 -0.000067 18 H -0.001971 0.009165 -0.003988 -0.003506 0.007386 -0.004552 19 C -0.000012 -0.000114 -0.007658 -0.054832 -0.057014 0.315856 20 C 0.000243 0.002390 -0.025098 0.313260 -0.031145 -0.059820 21 O -0.000004 -0.000008 0.002018 -0.032126 -0.000292 0.005765 22 H 0.000000 0.000001 -0.000257 0.005895 -0.000107 -0.000913 23 H 0.000037 0.000041 0.002702 -0.053894 0.003119 0.007797 24 H -0.000006 -0.000009 0.000028 0.000858 0.000283 -0.031697 25 H -0.000000 0.000000 -0.000006 0.004435 0.002865 -0.018770 26 H -0.000001 -0.000003 -0.000250 0.001770 -0.036215 0.385639 27 H -0.000142 0.000163 -0.051544 0.372103 -0.037055 0.002548 28 H -0.005346 -0.040794 0.355770 -0.029609 -0.005202 0.001706 29 H -0.005364 -0.033272 0.350680 -0.031095 0.003748 -0.000056 30 O 0.269059 -0.024253 -0.004328 0.000132 -0.000003 -0.000002 31 H -0.004584 0.001075 0.000191 -0.000000 0.000000 0.000000 32 O 0.283919 -0.027664 -0.003765 0.000002 -0.000000 0.000000 33 H -0.005176 0.001142 0.000196 0.000003 0.000000 -0.000000 34 O 0.594630 -0.026281 0.000261 -0.000011 -0.000000 -0.000000 7 8 9 10 11 12 1 P 0.000015 0.001117 0.000024 -0.000001 0.000000 -0.000001 2 O 0.000008 -0.002421 0.000007 -0.000000 0.000000 -0.000000 3 C 0.000920 -0.000599 0.000034 -0.000001 -0.000000 -0.000002 4 C 0.003547 -0.000982 0.000014 -0.000000 0.000003 -0.000031 5 O -0.061418 0.008275 0.001559 -0.000043 -0.000037 0.001073 6 C 0.241242 -0.033418 0.005392 0.000292 0.004599 -0.013025 7 N 7.208747 0.319047 -0.036690 -0.010917 -0.105861 0.205909 8 C 0.319047 4.752738 0.600275 -0.021092 -0.025663 -0.027375 9 C -0.036690 0.600275 5.118505 0.385179 -0.050909 -0.022259 10 C -0.010917 -0.021092 0.385179 4.411322 0.469957 -0.029433 11 N -0.105861 -0.025663 -0.050909 0.469957 7.051488 0.377425 12 C 0.205909 -0.027375 -0.022259 -0.029433 0.377425 4.225584 13 O -0.107118 0.001048 0.000687 0.001218 -0.090416 0.583039 14 N 0.000259 0.003388 -0.081117 0.302065 -0.087168 0.002339 15 H 0.000022 0.000102 -0.001231 -0.019224 0.003388 -0.000094 16 H 0.000018 -0.000082 0.006351 -0.008125 0.006508 -0.000070 17 H 0.003389 -0.036615 0.347614 -0.029984 0.004441 0.000749 18 H -0.048361 0.346644 -0.042191 0.004635 -0.000336 0.001396 19 C -0.054599 -0.003611 -0.000189 0.000029 -0.000244 -0.001889 20 C 0.003903 -0.000068 -0.000010 -0.000000 0.000002 0.000159 21 O 0.000138 0.000002 -0.000000 0.000000 -0.000000 -0.000007 22 H -0.000014 0.000001 0.000000 -0.000000 -0.000000 -0.000001 23 H -0.000056 -0.000032 -0.000000 0.000000 -0.000000 -0.000000 24 H -0.005704 0.005080 -0.000213 0.000010 -0.000059 -0.000102 25 H -0.000311 -0.000021 0.000015 -0.000007 0.000023 0.001239 26 H -0.058241 0.005631 -0.000022 -0.000068 0.000392 0.000114 27 H -0.000267 0.000070 0.000003 -0.000000 -0.000000 0.000001 28 H -0.000460 0.003217 0.000166 -0.000003 -0.000001 -0.000001 29 H -0.000019 -0.000016 0.000002 -0.000000 -0.000000 -0.000000 30 O 0.000007 -0.000858 -0.000069 0.000001 0.000000 0.000000 31 H -0.000000 0.000011 0.000006 -0.000000 0.000000 -0.000000 32 O 0.000000 0.000001 -0.000000 0.000000 0.000000 -0.000000 33 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 34 O -0.000000 0.000009 -0.000000 -0.000000 -0.000000 -0.000000 13 14 15 16 17 18 1 P 0.000000 0.000000 -0.000000 -0.000000 0.000080 -0.001971 2 O 0.000000 -0.000000 -0.000000 -0.000000 -0.000006 0.009165 3 C 0.000000 0.000000 0.000000 -0.000000 0.000005 -0.003988 4 C -0.000003 0.000000 -0.000000 -0.000000 0.000002 -0.003506 5 O 0.000129 0.000000 0.000000 0.000000 0.000009 0.007386 6 C 0.009073 0.000009 -0.000000 -0.000000 -0.000067 -0.004552 7 N -0.107118 0.000259 0.000022 0.000018 0.003389 -0.048361 8 C 0.001048 0.003388 0.000102 -0.000082 -0.036615 0.346644 9 C 0.000687 -0.081117 -0.001231 0.006351 0.347614 -0.042191 10 C 0.001218 0.302065 -0.019224 -0.008125 -0.029984 0.004635 11 N -0.090416 -0.087168 0.003388 0.006508 0.004441 -0.000336 12 C 0.583039 0.002339 -0.000094 -0.000070 0.000749 0.001396 13 O 8.116370 -0.000035 0.000001 -0.000016 0.000007 -0.000103 14 N -0.000035 7.035579 0.316306 0.296616 -0.003064 -0.000155 15 H 0.000001 0.316306 0.381887 -0.024193 0.003045 0.000000 16 H -0.000016 0.296616 -0.024193 0.372619 -0.000307 0.000004 17 H 0.000007 -0.003064 0.003045 -0.000307 0.581892 -0.005140 18 H -0.000103 -0.000155 0.000000 0.000004 -0.005140 0.535906 19 C -0.000856 -0.000000 0.000000 0.000000 -0.000005 0.000206 20 C 0.000067 0.000000 -0.000000 0.000000 -0.000000 0.000184 21 O -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000001 22 H -0.000001 -0.000000 0.000000 -0.000000 0.000000 0.000000 23 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000006 24 H -0.000089 -0.000000 0.000000 0.000000 0.000008 0.000394 25 H 0.001802 0.000000 -0.000000 0.000000 -0.000000 -0.000044 26 H 0.014075 0.000000 -0.000000 0.000000 0.000003 0.000207 27 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000036 28 H 0.000000 -0.000000 0.000000 0.000000 0.000019 -0.002366 29 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000563 30 O -0.000000 -0.000000 -0.000000 -0.000000 0.000230 0.004371 31 H -0.000000 0.000000 0.000000 0.000000 -0.000002 -0.000063 32 O 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000007 33 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 34 O 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000092 19 20 21 22 23 24 1 P -0.000012 0.000243 -0.000004 0.000000 0.000037 -0.000006 2 O -0.000114 0.002390 -0.000008 0.000001 0.000041 -0.000009 3 C -0.007658 -0.025098 0.002018 -0.000257 0.002702 0.000028 4 C -0.054832 0.313260 -0.032126 0.005895 -0.053894 0.000858 5 O -0.057014 -0.031145 -0.000292 -0.000107 0.003119 0.000283 6 C 0.315856 -0.059820 0.005765 -0.000913 0.007797 -0.031697 7 N -0.054599 0.003903 0.000138 -0.000014 -0.000056 -0.005704 8 C -0.003611 -0.000068 0.000002 0.000001 -0.000032 0.005080 9 C -0.000189 -0.000010 -0.000000 0.000000 -0.000000 -0.000213 10 C 0.000029 -0.000000 0.000000 -0.000000 0.000000 0.000010 11 N -0.000244 0.000002 -0.000000 -0.000000 -0.000000 -0.000059 12 C -0.001889 0.000159 -0.000007 -0.000001 -0.000000 -0.000102 13 O -0.000856 0.000067 -0.000000 -0.000001 0.000000 -0.000089 14 N -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 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 17 H -0.000005 -0.000000 -0.000000 0.000000 -0.000000 0.000008 18 H 0.000206 0.000184 0.000001 0.000000 0.000006 0.000394 19 C 5.343624 0.318437 -0.052917 -0.003400 -0.053323 0.335606 20 C 0.318437 4.914257 0.205485 -0.019795 0.371418 -0.026781 21 O -0.052917 0.205485 8.303238 0.232388 -0.038656 0.004329 22 H -0.003400 -0.019795 0.232388 0.388209 -0.004026 -0.000051 23 H -0.053323 0.371418 -0.038656 -0.004026 0.630553 -0.002032 24 H 0.335606 -0.026781 0.004329 -0.000051 -0.002032 0.590992 25 H 0.355113 -0.022691 -0.004504 0.004591 0.000667 -0.025946 26 H -0.051979 -0.001621 0.004692 0.000048 -0.000036 0.004985 27 H 0.005885 -0.033573 0.000529 -0.000009 0.001392 -0.000165 28 H 0.001735 -0.003655 -0.000018 0.000006 0.000323 0.002121 29 H 0.000186 0.000493 -0.000083 0.000002 0.003330 0.000203 30 O -0.000001 0.000002 0.000000 0.000000 0.000000 -0.000004 31 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 32 O -0.000000 0.000001 0.000000 -0.000000 -0.000002 0.000000 33 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 34 O 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 P -0.000000 -0.000001 -0.000142 -0.005346 -0.005364 0.269059 2 O 0.000000 -0.000003 0.000163 -0.040794 -0.033272 -0.024253 3 C -0.000006 -0.000250 -0.051544 0.355770 0.350680 -0.004328 4 C 0.004435 0.001770 0.372103 -0.029609 -0.031095 0.000132 5 O 0.002865 -0.036215 -0.037055 -0.005202 0.003748 -0.000003 6 C -0.018770 0.385639 0.002548 0.001706 -0.000056 -0.000002 7 N -0.000311 -0.058241 -0.000267 -0.000460 -0.000019 0.000007 8 C -0.000021 0.005631 0.000070 0.003217 -0.000016 -0.000858 9 C 0.000015 -0.000022 0.000003 0.000166 0.000002 -0.000069 10 C -0.000007 -0.000068 -0.000000 -0.000003 -0.000000 0.000001 11 N 0.000023 0.000392 -0.000000 -0.000001 -0.000000 0.000000 12 C 0.001239 0.000114 0.000001 -0.000001 -0.000000 0.000000 13 O 0.001802 0.014075 0.000000 0.000000 -0.000000 -0.000000 14 N 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 17 H -0.000000 0.000003 0.000000 0.000019 -0.000000 0.000230 18 H -0.000044 0.000207 -0.000036 -0.002366 0.000563 0.004371 19 C 0.355113 -0.051979 0.005885 0.001735 0.000186 -0.000001 20 C -0.022691 -0.001621 -0.033573 -0.003655 0.000493 0.000002 21 O -0.004504 0.004692 0.000529 -0.000018 -0.000083 0.000000 22 H 0.004591 0.000048 -0.000009 0.000006 0.000002 0.000000 23 H 0.000667 -0.000036 0.001392 0.000323 0.003330 0.000000 24 H -0.025946 0.004985 -0.000165 0.002121 0.000203 -0.000004 25 H 0.526314 -0.002821 -0.000087 0.000003 -0.000004 -0.000000 26 H -0.002821 0.541011 0.000237 -0.000012 0.000016 -0.000000 27 H -0.000087 0.000237 0.553282 0.004882 -0.000791 -0.000002 28 H 0.000003 -0.000012 0.004882 0.597000 -0.044396 0.006526 29 H -0.000004 0.000016 -0.000791 -0.044396 0.579787 -0.000410 30 O -0.000000 -0.000000 -0.000002 0.006526 -0.000410 8.249530 31 H -0.000000 -0.000000 0.000000 -0.000262 -0.000001 0.247586 32 O 0.000000 -0.000000 0.000001 -0.000390 0.007079 -0.042292 33 H -0.000000 0.000000 0.000000 -0.000006 -0.000266 0.000808 34 O 0.000000 0.000000 -0.000003 -0.000024 -0.000036 -0.031330 31 32 33 34 1 P -0.004584 0.283919 -0.005176 0.594630 2 O 0.001075 -0.027664 0.001142 -0.026281 3 C 0.000191 -0.003765 0.000196 0.000261 4 C -0.000000 0.000002 0.000003 -0.000011 5 O 0.000000 -0.000000 0.000000 -0.000000 6 C 0.000000 0.000000 -0.000000 -0.000000 7 N -0.000000 0.000000 -0.000000 -0.000000 8 C 0.000011 0.000001 0.000000 0.000009 9 C 0.000006 -0.000000 0.000000 -0.000000 10 C -0.000000 0.000000 0.000000 -0.000000 11 N 0.000000 0.000000 -0.000000 -0.000000 12 C -0.000000 -0.000000 0.000000 -0.000000 13 O -0.000000 0.000000 -0.000000 0.000000 14 N 0.000000 -0.000000 -0.000000 0.000000 15 H 0.000000 -0.000000 0.000000 -0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 H -0.000002 0.000000 -0.000000 0.000000 18 H -0.000063 -0.000007 0.000000 -0.000092 19 C 0.000000 -0.000000 0.000000 0.000000 20 C -0.000000 0.000001 -0.000000 0.000000 21 O 0.000000 0.000000 0.000000 -0.000000 22 H -0.000000 -0.000000 -0.000000 0.000000 23 H -0.000000 -0.000002 -0.000000 0.000000 24 H 0.000000 0.000000 -0.000000 0.000000 25 H -0.000000 0.000000 -0.000000 0.000000 26 H -0.000000 -0.000000 0.000000 0.000000 27 H 0.000000 0.000001 0.000000 -0.000003 28 H -0.000262 -0.000390 -0.000006 -0.000024 29 H -0.000001 0.007079 -0.000266 -0.000036 30 O 0.247586 -0.042292 0.000808 -0.031330 31 H 0.312544 0.000793 -0.000136 -0.000275 32 O 0.000793 8.230839 0.247135 -0.032024 33 H -0.000136 0.247135 0.314305 -0.000338 34 O -0.000275 -0.032024 -0.000338 8.024085 Mulliken charges: 1 1 P 1.196199 2 O -0.506900 3 C -0.060276 4 C 0.115497 5 O -0.508402 6 C 0.284982 7 N -0.497135 8 C 0.106197 9 C -0.230934 10 C 0.544190 11 N -0.557532 12 C 0.695263 13 O -0.528878 14 N -0.785022 15 H 0.339991 16 H 0.350677 17 H 0.133696 18 H 0.201844 19 C -0.334035 20 C 0.093955 21 O -0.629969 22 H 0.397435 23 H 0.130675 24 H 0.147963 25 H 0.178145 26 H 0.192446 27 H 0.182579 28 H 0.159071 29 H 0.169721 30 O -0.674699 31 H 0.443117 32 O -0.663624 33 H 0.442332 34 O -0.528571 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 1.196199 2 O -0.506900 3 C 0.268516 4 C 0.298076 5 O -0.508402 6 C 0.477428 7 N -0.497135 8 C 0.308041 9 C -0.097238 10 C 0.544190 11 N -0.557532 12 C 0.695263 13 O -0.528878 14 N -0.094354 19 C -0.007927 20 C 0.224630 21 O -0.232535 30 O -0.231582 32 O -0.221292 34 O -0.528571 Electronic spatial extent (au): = 7096.4841 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.3212 Y= -3.1703 Z= 7.8890 Tot= 9.5372 Quadrupole moment (field-independent basis, Debye-Ang): XX= -135.7206 YY= -94.4713 ZZ= -123.5504 XY= 13.1426 XZ= 13.5224 YZ= -3.4007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.8065 YY= 23.4428 ZZ= -5.6363 XY= 13.1426 XZ= 13.5224 YZ= -3.4007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 200.7435 YYY= -63.7197 ZZZ= 7.8424 XYY= -51.0379 XXY= -91.2260 XXZ= 96.0765 XZZ= 10.7139 YZZ= 9.6396 YYZ= 66.8380 XYZ= -39.5183 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5574.9375 YYYY= -2217.9020 ZZZZ= -388.5737 XXXY= 259.1506 XXXZ= 297.4540 YYYX= 118.0736 YYYZ= 15.3821 ZZZX= 48.9853 ZZZY= -22.0742 XXYY= -1124.7558 XXZZ= -1006.5914 YYZZ= -509.7536 XXYZ= -184.7187 YYXZ= 43.2759 ZZXY= -27.6619 N-N= 1.845887867827D+03 E-N=-6.941494041104D+03 KE= 1.372925048748D+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 -0.041304024 0.004924531 -0.023182693 2 8 -0.004276463 -0.004020852 -0.026935542 3 6 0.017445714 0.015427664 0.007389812 4 6 -0.012715782 -0.008284875 -0.002812289 5 8 0.008557360 0.001316948 0.004883403 6 6 -0.009707587 0.009926822 0.016300917 7 7 -0.009732725 -0.017820939 -0.028290075 8 6 0.002485941 0.012609413 0.008027867 9 6 0.003505833 -0.046969283 0.007964840 10 6 -0.004060635 0.012849194 -0.021694506 11 7 -0.000409831 -0.000502070 -0.003371920 12 6 0.001801768 -0.015755318 0.022539511 13 8 -0.000663766 0.012567522 -0.012066748 14 7 0.000631447 0.005532708 0.001844969 15 1 0.000769705 0.003514208 0.006778447 16 1 -0.000140470 0.006539001 0.001472001 17 1 -0.000555357 0.003129376 -0.001199078 18 1 -0.001798614 0.005345470 0.005837125 19 6 0.008607441 -0.003138125 -0.007417921 20 6 0.013389608 0.010382172 0.014325054 21 8 -0.008538459 0.005665044 0.001523192 22 1 -0.002946154 -0.000242608 -0.001927233 23 1 0.001663827 -0.000399855 -0.008034877 24 1 -0.000700599 -0.003352611 0.000126024 25 1 0.000094812 0.001295720 -0.001041205 26 1 0.001906357 -0.007742279 -0.002506689 27 1 0.002847211 0.001152543 -0.000563046 28 1 0.000926045 -0.001628061 0.002171128 29 1 0.001490100 0.001296654 -0.000439139 30 8 0.009091000 -0.012368655 0.002986125 31 1 -0.007914500 0.007501027 0.010459160 32 8 0.008966595 0.010016791 0.001489116 33 1 -0.007777711 -0.007516324 0.010379247 34 8 0.029061912 -0.001250953 0.014985022 ------------------------------------------------------------------- Cartesian Forces: Max 0.046969283 RMS 0.011273641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032672320 RMS 0.006901212 Search for a local minimum. Step number 1 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00460 0.00690 0.00839 0.01246 0.01348 Eigenvalues --- 0.01411 0.01448 0.01548 0.01614 0.01757 Eigenvalues --- 0.01890 0.02014 0.02014 0.02043 0.02448 Eigenvalues --- 0.02561 0.03132 0.03170 0.03187 0.03187 Eigenvalues --- 0.03600 0.04232 0.04932 0.05191 0.05204 Eigenvalues --- 0.05595 0.05637 0.05856 0.06395 0.06829 Eigenvalues --- 0.06980 0.07807 0.08136 0.08629 0.11357 Eigenvalues --- 0.11990 0.13043 0.13262 0.13729 0.14890 Eigenvalues --- 0.15918 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16346 0.17932 Eigenvalues --- 0.20262 0.21396 0.21482 0.21977 0.22447 Eigenvalues --- 0.24507 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.27022 0.29725 0.30067 0.30097 Eigenvalues --- 0.33147 0.34053 0.34086 0.34169 0.34219 Eigenvalues --- 0.34285 0.34356 0.34545 0.35779 0.36325 Eigenvalues --- 0.37804 0.38679 0.40464 0.41572 0.41731 Eigenvalues --- 0.42699 0.45204 0.45250 0.45836 0.47656 Eigenvalues --- 0.47823 0.48049 0.48056 0.49904 0.51203 Eigenvalues --- 0.51213 0.52874 0.57424 0.63349 0.76415 Eigenvalues --- 0.90069 RFO step: Lambda=-3.06163720D-02 EMin= 4.60018690D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.979 Iteration 1 RMS(Cart)= 0.19992951 RMS(Int)= 0.00489574 Iteration 2 RMS(Cart)= 0.01004701 RMS(Int)= 0.00041137 Iteration 3 RMS(Cart)= 0.00001522 RMS(Int)= 0.00041130 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00041130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.05829 -0.01711 0.00000 -0.03292 -0.03292 3.02537 R2 3.05580 0.00128 0.00000 0.00244 0.00244 3.05824 R3 3.05587 0.00001 0.00000 0.00002 0.00002 3.05590 R4 2.83609 -0.03267 0.00000 -0.04023 -0.04023 2.79585 R5 2.68043 0.01712 0.00000 0.03661 0.03661 2.71704 R6 2.87829 0.00164 0.00000 0.00485 0.00485 2.88315 R7 2.06421 0.00115 0.00000 0.00299 0.00299 2.06720 R8 2.06962 0.00193 0.00000 0.00507 0.00507 2.07468 R9 2.72269 0.00439 0.00000 0.01207 0.01193 2.73462 R10 2.87683 0.00145 0.00000 0.00476 0.00444 2.88128 R11 2.07045 -0.00098 0.00000 -0.00257 -0.00257 2.06789 R12 2.71112 0.00026 0.00000 -0.00068 -0.00041 2.71071 R13 2.70928 0.02260 0.00000 0.05081 0.05081 2.76009 R14 2.87245 0.01345 0.00000 0.03397 0.03433 2.90679 R15 2.07185 -0.00275 0.00000 -0.00724 -0.00724 2.06461 R16 2.61752 -0.00981 0.00000 -0.01801 -0.01802 2.59950 R17 2.67681 0.00077 0.00000 0.00127 0.00130 2.67811 R18 2.51643 0.02134 0.00000 0.03445 0.03441 2.55085 R19 2.03577 0.00147 0.00000 0.00365 0.00365 2.03942 R20 2.80836 -0.02383 0.00000 -0.06272 -0.06275 2.74562 R21 2.04429 0.00098 0.00000 0.00247 0.00247 2.04676 R22 2.47044 0.00066 0.00000 0.00041 0.00042 2.47086 R23 2.59962 -0.01847 0.00000 -0.03413 -0.03413 2.56550 R24 2.61633 -0.00356 0.00000 -0.00785 -0.00781 2.60853 R25 2.32901 -0.01128 0.00000 -0.01185 -0.01185 2.31716 R26 1.91740 -0.00714 0.00000 -0.01448 -0.01448 1.90292 R27 1.91686 -0.00470 0.00000 -0.00953 -0.00953 1.90733 R28 2.85570 0.01321 0.00000 0.04170 0.04154 2.89723 R29 2.07240 0.00066 0.00000 0.00175 0.00175 2.07415 R30 2.06851 -0.00109 0.00000 -0.00285 -0.00285 2.06567 R31 2.69472 0.00375 0.00000 0.00821 0.00821 2.70293 R32 2.06734 0.00449 0.00000 0.01175 0.01175 2.07909 R33 1.83771 -0.00349 0.00000 -0.00610 -0.00610 1.83161 R34 1.85371 -0.01276 0.00000 -0.02301 -0.02301 1.83069 R35 1.85361 -0.01270 0.00000 -0.02290 -0.02290 1.83071 A1 1.81061 -0.01242 0.00000 -0.06147 -0.06117 1.74944 A2 1.79538 -0.00782 0.00000 -0.03831 -0.03768 1.75770 A3 2.00706 0.00409 0.00000 0.00850 0.00856 2.01562 A4 1.80295 0.01027 0.00000 0.04554 0.04414 1.84708 A5 2.01263 0.00166 0.00000 0.01363 0.01230 2.02493 A6 2.00681 0.00268 0.00000 0.02376 0.02279 2.02960 A7 2.06732 0.01188 0.00000 0.04145 0.04145 2.10877 A8 1.89974 -0.00379 0.00000 -0.01575 -0.01596 1.88378 A9 1.91910 0.00195 0.00000 0.00124 0.00074 1.91984 A10 1.89792 0.00232 0.00000 0.02030 0.02032 1.91823 A11 1.96003 -0.00270 0.00000 -0.02400 -0.02415 1.93587 A12 1.90485 0.00224 0.00000 0.01567 0.01577 1.92062 A13 1.88125 0.00021 0.00000 0.00441 0.00448 1.88572 A14 1.88326 0.00733 0.00000 0.05878 0.05899 1.94225 A15 1.97043 -0.00371 0.00000 -0.02165 -0.02211 1.94833 A16 1.92245 -0.00179 0.00000 -0.01950 -0.02021 1.90224 A17 1.85445 -0.00229 0.00000 -0.00579 -0.00578 1.84868 A18 1.86669 0.00016 0.00000 0.00181 0.00200 1.86869 A19 1.96063 0.00087 0.00000 -0.00817 -0.00862 1.95201 A20 1.90745 0.00936 0.00000 0.02897 0.02915 1.93660 A21 1.90801 0.00479 0.00000 0.03567 0.03570 1.94371 A22 1.87341 -0.00815 0.00000 -0.03198 -0.03252 1.84089 A23 1.87129 0.00356 0.00000 0.02750 0.02764 1.89892 A24 1.96906 0.00915 0.00000 0.04780 0.04764 2.01669 A25 1.91695 -0.00997 0.00000 -0.07263 -0.07212 1.84483 A26 1.92206 0.00056 0.00000 -0.00512 -0.00469 1.91737 A27 2.07014 0.01957 0.00000 0.06759 0.06756 2.13770 A28 2.12807 -0.02432 0.00000 -0.08548 -0.08550 2.04257 A29 2.08497 0.00475 0.00000 0.01790 0.01793 2.10291 A30 2.14098 -0.00612 0.00000 -0.01959 -0.01968 2.12130 A31 2.07796 -0.00464 0.00000 -0.02977 -0.02980 2.04816 A32 2.06419 0.01074 0.00000 0.04917 0.04910 2.11329 A33 2.03079 -0.00135 0.00000 -0.00158 -0.00165 2.02914 A34 2.14940 -0.00264 0.00000 -0.01623 -0.01623 2.13317 A35 2.10298 0.00398 0.00000 0.01776 0.01776 2.12074 A36 2.12328 0.00706 0.00000 0.02439 0.02440 2.14768 A37 2.06285 0.00135 0.00000 0.00483 0.00483 2.06767 A38 2.09706 -0.00841 0.00000 -0.02922 -0.02923 2.06783 A39 2.11306 -0.00152 0.00000 -0.00927 -0.00915 2.10391 A40 2.07329 -0.00282 0.00000 -0.01185 -0.01188 2.06141 A41 2.11217 -0.01396 0.00000 -0.04767 -0.04782 2.06435 A42 2.09773 0.01678 0.00000 0.05951 0.05931 2.15704 A43 2.12956 -0.00052 0.00000 -0.00265 -0.00266 2.12690 A44 2.10965 -0.00432 0.00000 -0.02215 -0.02216 2.08749 A45 2.04397 0.00483 0.00000 0.02481 0.02481 2.06878 A46 1.78886 0.00142 0.00000 0.00652 0.00639 1.79526 A47 1.93918 0.00034 0.00000 -0.00337 -0.00351 1.93567 A48 1.94611 -0.00196 0.00000 -0.00821 -0.00853 1.93757 A49 1.91407 0.00230 0.00000 0.03153 0.03136 1.94543 A50 1.99255 -0.00197 0.00000 -0.02285 -0.02263 1.96992 A51 1.88288 -0.00001 0.00000 -0.00261 -0.00245 1.88042 A52 1.79927 -0.00176 0.00000 -0.01556 -0.01581 1.78346 A53 1.91802 -0.00625 0.00000 -0.05152 -0.05058 1.86744 A54 1.97615 -0.00134 0.00000 -0.01841 -0.01830 1.95784 A55 1.91445 0.00547 0.00000 0.04316 0.04238 1.95683 A56 1.97849 0.00054 0.00000 0.00166 0.00071 1.97920 A57 1.87675 0.00309 0.00000 0.03800 0.03660 1.91334 A58 1.87441 -0.00058 0.00000 -0.00297 -0.00297 1.87144 A59 2.07589 -0.01430 0.00000 -0.07340 -0.07340 2.00249 A60 2.07578 -0.01386 0.00000 -0.07116 -0.07116 2.00462 D1 0.92770 0.00330 0.00000 0.01697 0.01755 0.94525 D2 -0.94654 -0.00127 0.00000 -0.00009 -0.00079 -0.94733 D3 -3.14159 -0.00140 0.00000 -0.00705 -0.00694 3.13466 D4 3.06127 0.00063 0.00000 -0.01444 -0.01386 3.04740 D5 -1.35335 -0.00844 0.00000 -0.06063 -0.06157 -1.41492 D6 0.85087 0.00386 0.00000 0.01310 0.01348 0.86435 D7 -3.03410 -0.00308 0.00000 0.00281 0.00256 -3.03153 D8 1.36903 0.00955 0.00000 0.06683 0.06782 1.43685 D9 -0.83889 -0.00203 0.00000 -0.00009 -0.00084 -0.83973 D10 -3.14156 0.00285 0.00000 0.03538 0.03537 -3.10618 D11 -0.98775 -0.00175 0.00000 -0.00411 -0.00416 -0.99191 D12 1.06827 0.00099 0.00000 0.01390 0.01397 1.08224 D13 1.08934 -0.00071 0.00000 -0.03218 -0.03191 1.05743 D14 3.13330 -0.00098 0.00000 -0.01423 -0.01446 3.11885 D15 -0.94256 -0.00410 0.00000 -0.05728 -0.05691 -0.99947 D16 -1.03983 0.00124 0.00000 -0.00697 -0.00700 -1.04683 D17 1.00414 0.00097 0.00000 0.01098 0.01045 1.01459 D18 -3.07172 -0.00215 0.00000 -0.03207 -0.03200 -3.10372 D19 -3.12484 0.00119 0.00000 -0.00781 -0.00766 -3.13250 D20 -1.08087 0.00091 0.00000 0.01014 0.00979 -1.07108 D21 1.12645 -0.00221 0.00000 -0.03291 -0.03266 1.09379 D22 1.89547 -0.00342 0.00000 0.00658 0.00670 1.90216 D23 -0.22227 -0.00171 0.00000 0.00374 0.00384 -0.21843 D24 -2.31980 -0.00160 0.00000 0.01535 0.01584 -2.30395 D25 -1.55120 -0.00430 0.00000 -0.04709 -0.04682 -1.59803 D26 2.69216 -0.00692 0.00000 -0.06580 -0.06571 2.62644 D27 0.59330 -0.00555 0.00000 -0.06556 -0.06574 0.52756 D28 0.50970 0.00112 0.00000 0.00889 0.00895 0.51865 D29 -1.53013 -0.00149 0.00000 -0.00982 -0.00994 -1.54007 D30 2.65420 -0.00013 0.00000 -0.00958 -0.00996 2.64424 D31 2.54518 0.00039 0.00000 0.00322 0.00339 2.54857 D32 0.50535 -0.00223 0.00000 -0.01549 -0.01550 0.48985 D33 -1.59350 -0.00086 0.00000 -0.01525 -0.01553 -1.60903 D34 -2.29803 -0.00861 0.00000 -0.08093 -0.08053 -2.37856 D35 -0.15682 0.00034 0.00000 -0.02129 -0.02133 -0.17815 D36 1.90795 -0.00138 0.00000 -0.02957 -0.02988 1.87806 D37 0.57402 -0.00227 0.00000 -0.03160 -0.03046 0.54356 D38 -2.56850 -0.00203 0.00000 -0.02661 -0.02549 -2.59399 D39 -1.50902 -0.00110 0.00000 -0.04612 -0.04710 -1.55613 D40 1.63165 -0.00087 0.00000 -0.04112 -0.04214 1.58951 D41 2.62268 -0.00093 0.00000 -0.01956 -0.01967 2.60301 D42 -0.51983 -0.00070 0.00000 -0.01456 -0.01470 -0.53454 D43 0.46908 0.00012 0.00000 0.02759 0.02751 0.49659 D44 -1.57416 -0.00348 0.00000 -0.01108 -0.01100 -1.58516 D45 2.60789 -0.00237 0.00000 0.00011 0.00017 2.60806 D46 2.57204 0.00619 0.00000 0.07965 0.07933 2.65136 D47 0.52880 0.00259 0.00000 0.04098 0.04082 0.56961 D48 -1.57234 0.00370 0.00000 0.05217 0.05198 -1.52035 D49 -1.56251 0.00019 0.00000 0.01563 0.01534 -1.54717 D50 2.67743 -0.00342 0.00000 -0.02304 -0.02317 2.65427 D51 0.57630 -0.00231 0.00000 -0.01185 -0.01200 0.56430 D52 3.14085 -0.00008 0.00000 -0.00166 -0.00131 3.13953 D53 -0.01197 -0.00119 0.00000 -0.02197 -0.02132 -0.03330 D54 0.00015 -0.00029 0.00000 -0.00647 -0.00639 -0.00624 D55 3.13052 -0.00139 0.00000 -0.02678 -0.02640 3.10412 D56 3.14131 0.00015 0.00000 0.00345 0.00370 -3.13817 D57 -0.00073 -0.00123 0.00000 -0.02556 -0.02480 -0.02553 D58 -0.00121 0.00039 0.00000 0.00851 0.00859 0.00738 D59 3.13993 -0.00099 0.00000 -0.02050 -0.01991 3.12002 D60 0.00101 0.00013 0.00000 0.00260 0.00249 0.00350 D61 3.13688 -0.00044 0.00000 -0.00877 -0.00891 3.12798 D62 -3.12944 0.00132 0.00000 0.02324 0.02374 -3.10570 D63 0.00643 0.00075 0.00000 0.01187 0.01235 0.01878 D64 -0.00123 -0.00009 0.00000 -0.00097 -0.00106 -0.00228 D65 3.14066 -0.00027 0.00000 -0.00466 -0.00476 3.13590 D66 -3.13726 0.00049 0.00000 0.01020 0.01037 -3.12689 D67 0.00463 0.00031 0.00000 0.00650 0.00667 0.01129 D68 0.00021 0.00020 0.00000 0.00332 0.00355 0.00376 D69 3.14150 0.00040 0.00000 0.00709 0.00726 -3.13442 D70 0.00063 -0.00012 0.00000 -0.00226 -0.00232 -0.00169 D71 3.14088 0.00028 0.00000 0.00544 0.00539 -3.13691 D72 -3.14067 -0.00030 0.00000 -0.00591 -0.00586 3.13666 D73 -0.00042 0.00009 0.00000 0.00179 0.00185 0.00143 D74 0.00100 -0.00035 0.00000 -0.00705 -0.00716 -0.00616 D75 -3.14014 0.00102 0.00000 0.02173 0.02300 -3.11714 D76 -0.58272 -0.00259 0.00000 -0.02784 -0.02814 -0.61086 D77 1.45963 -0.00827 0.00000 -0.07609 -0.07662 1.38301 D78 -2.72566 -0.00008 0.00000 0.00407 0.00393 -2.72174 D79 1.47838 -0.00044 0.00000 -0.01437 -0.01430 1.46409 D80 -2.76245 -0.00612 0.00000 -0.06262 -0.06278 -2.82523 D81 -0.66456 0.00207 0.00000 0.01754 0.01777 -0.64679 D82 -2.68979 -0.00010 0.00000 -0.01014 -0.01028 -2.70007 D83 -0.64743 -0.00578 0.00000 -0.05839 -0.05877 -0.70620 D84 1.45045 0.00240 0.00000 0.02177 0.02179 1.47224 D85 3.07726 0.00009 0.00000 -0.00323 -0.00350 3.07375 D86 1.11090 0.00259 0.00000 0.01972 0.02114 1.13204 D87 -1.04785 -0.00344 0.00000 -0.03334 -0.03449 -1.08234 Item Value Threshold Converged? Maximum Force 0.032672 0.000450 NO RMS Force 0.006901 0.000300 NO Maximum Displacement 0.751685 0.001800 NO RMS Displacement 0.196336 0.001200 NO Predicted change in Energy=-1.787716D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.035184 0.239916 -0.052707 2 8 0 0.061802 0.141644 1.545010 3 6 0 1.306806 0.163863 2.263849 4 6 0 0.994910 0.002838 3.748619 5 8 0 0.324727 -1.252501 4.011432 6 6 0 1.191658 -2.161908 4.703565 7 7 0 1.103595 -3.509198 4.146488 8 6 0 0.833749 -3.743123 2.818056 9 6 0 0.758990 -4.996599 2.322771 10 6 0 0.974535 -6.076326 3.270770 11 7 0 1.230681 -5.873271 4.536775 12 6 0 1.304866 -4.590238 5.040512 13 8 0 1.565667 -4.335097 6.211162 14 7 0 0.902831 -7.355568 2.821901 15 1 0 0.704519 -7.570465 1.858314 16 1 0 1.045704 -8.118933 3.466558 17 1 0 0.535052 -5.193745 1.281576 18 1 0 0.654073 -2.884176 2.189860 19 6 0 2.586380 -1.514840 4.657424 20 6 0 2.265669 -0.017084 4.590938 21 8 0 1.925901 0.518343 5.873014 22 1 0 2.715407 0.449851 6.431069 23 1 0 3.071161 0.582716 4.141634 24 1 0 3.142734 -1.846186 3.771203 25 1 0 3.173155 -1.784876 5.539268 26 1 0 0.856580 -2.247982 5.739891 27 1 0 0.313829 0.801471 4.058067 28 1 0 1.956640 -0.642533 1.911586 29 1 0 1.822500 1.117165 2.088913 30 8 0 1.030780 -0.978161 -0.432369 31 1 0 1.103659 -1.161507 -1.380827 32 8 0 0.887166 1.594672 -0.284674 33 1 0 0.918585 1.903878 -1.202235 34 8 0 -1.308290 0.196822 -0.670888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.600958 0.000000 3 C 2.643717 1.437796 0.000000 4 C 3.927767 2.397050 1.525696 0.000000 5 O 4.339166 2.845348 2.454508 1.447098 0.000000 6 C 5.452367 4.069323 3.372637 2.374186 1.434447 7 N 5.729799 4.602354 4.132433 3.536172 2.391142 8 C 4.974292 4.160283 3.974351 3.863178 2.808282 9 C 5.795505 5.243331 5.189792 5.204140 4.130185 10 C 7.198804 6.517244 6.329632 6.097950 4.923425 11 N 7.737157 6.818807 6.451276 5.933417 4.737959 12 C 7.133257 6.012857 5.505573 4.781361 3.627695 13 O 7.906274 6.638960 5.990737 5.020714 3.985116 14 N 8.167469 7.651533 7.550924 7.417103 6.244727 15 H 8.068584 7.745183 7.768335 7.811049 6.685568 16 H 9.125608 8.538005 8.373732 8.126827 6.925647 17 H 5.617371 5.362811 5.501312 5.770810 4.798933 18 H 3.895135 3.149953 3.118025 3.298599 2.467582 19 C 5.636763 4.336421 3.191324 2.379506 2.366685 20 C 5.157960 3.762964 2.523391 1.524705 2.372622 21 O 6.226275 4.727408 3.678996 2.376036 3.027397 22 H 7.019047 5.568679 4.408136 3.217992 3.803682 23 H 5.189139 3.999155 2.610452 2.191241 3.305733 24 H 5.350792 4.289469 3.111759 2.834175 2.889867 25 H 6.724346 5.417203 4.243726 3.338727 3.275858 26 H 6.357555 4.892750 4.254711 3.008404 2.064321 27 H 4.158299 2.610430 2.147502 1.094278 2.054530 28 H 2.886028 2.083200 1.093914 2.171663 2.728471 29 H 2.924141 2.085072 1.097874 2.163620 3.399223 30 O 1.618353 2.470407 2.941089 4.294683 4.507898 31 H 2.206701 3.368114 3.883495 5.261058 5.448988 32 O 1.617111 2.477955 2.952674 4.337395 5.184521 33 H 2.206940 3.374449 3.897706 5.303841 6.123538 34 O 1.479502 2.605840 3.930967 4.987424 5.166373 6 7 8 9 10 6 C 0.000000 7 N 1.460576 0.000000 8 C 2.486662 1.375598 0.000000 9 C 3.727044 2.378456 1.349851 0.000000 10 C 4.174052 2.715452 2.380883 1.452918 0.000000 11 N 3.715314 2.399440 2.765697 2.427521 1.307520 12 C 2.454208 1.417193 2.424638 2.801647 2.334430 13 O 2.671233 2.271233 3.521265 4.025903 3.468028 14 N 5.531562 4.073008 3.613107 2.415482 1.357602 15 H 6.130681 4.678555 3.947955 2.616003 2.073738 16 H 6.085856 4.659969 4.428679 3.337577 2.053203 17 H 4.618786 3.371744 2.134079 1.083098 2.220132 18 H 2.670091 2.102645 1.079214 2.119199 3.385392 19 C 1.538205 2.537158 3.379384 4.573030 5.032694 20 C 2.401344 3.707130 4.367708 5.675406 6.334373 21 O 3.015041 4.458495 5.355900 6.661869 7.153072 22 H 3.482437 4.846785 5.845985 7.097147 7.457152 23 H 3.373612 4.540386 5.046856 6.307388 7.035416 24 H 2.185332 2.657919 3.136602 4.207765 4.779707 25 H 2.183319 3.032524 4.088099 5.146767 5.328842 26 H 1.092546 2.047099 3.282238 4.386471 4.557048 27 H 3.157351 4.383311 4.739333 6.068528 6.954168 28 H 3.269380 3.733664 3.419975 4.534460 5.686653 29 H 4.241071 5.114066 5.013150 6.209980 7.339083 30 O 5.273041 5.232340 4.271896 4.879807 6.301404 31 H 6.166715 6.005236 4.936416 5.342599 6.768269 32 O 6.251971 6.762509 6.174289 7.089433 8.455355 33 H 7.175212 7.612126 6.932428 7.750337 9.148473 34 O 6.379506 6.539028 5.681921 6.340920 7.752441 11 12 13 14 15 11 N 0.000000 12 C 1.380372 0.000000 13 O 2.298209 1.226187 0.000000 14 N 2.290301 3.568041 4.587993 0.000000 15 H 3.214259 4.400971 5.491490 1.006980 0.000000 16 H 2.494510 3.872491 4.703257 1.009317 1.733110 17 H 3.397348 3.884126 5.108842 2.679802 2.451559 18 H 3.843849 3.385321 4.371161 4.522687 4.698272 19 C 4.566004 3.353671 3.377841 6.349612 6.931594 20 C 5.947189 4.694571 4.664801 7.670734 8.182786 21 O 6.566704 5.213094 4.878524 8.506141 9.112541 22 H 6.765696 5.415328 4.926053 8.788406 9.448768 23 H 6.724825 5.539606 5.543857 8.334248 8.791410 24 H 4.523213 3.538181 3.825600 6.022593 6.509331 25 H 4.636073 3.407245 3.088541 6.600838 7.288115 26 H 3.837988 2.485207 2.254096 5.882536 6.589277 27 H 6.754403 5.569370 5.708524 8.271173 8.664921 28 H 5.897394 5.079308 5.681043 6.855948 7.040375 29 H 7.430240 6.446265 6.840034 8.553961 8.762303 30 O 6.978141 6.563129 7.462683 7.160863 6.986569 31 H 7.565372 7.282189 8.241567 7.487966 7.192085 32 O 8.895760 8.172221 8.821475 9.474062 9.414111 33 H 9.670454 9.016355 9.710921 10.096101 9.958712 34 O 8.391195 7.897128 8.727001 8.609717 8.413026 16 17 18 19 20 16 H 0.000000 17 H 3.686683 0.000000 18 H 5.402408 2.484603 0.000000 19 C 6.885194 5.398022 3.420200 0.000000 20 C 8.269976 6.383160 4.072179 1.533150 0.000000 21 O 9.009347 7.459472 5.173037 2.459213 1.430330 22 H 9.219561 7.944899 5.775179 2.649996 1.950993 23 H 8.959738 6.926708 4.655221 2.213773 1.100206 24 H 6.621004 4.919797 3.125941 1.097592 2.187881 25 H 6.995889 6.058706 4.332756 1.093103 2.201806 26 H 6.298561 5.353267 3.612267 2.168280 2.877938 27 H 8.969902 6.610632 4.146078 3.299850 2.182581 28 H 7.690533 4.809507 2.607505 2.949088 2.768684 29 H 9.370530 6.491294 4.169669 3.756090 2.782633 30 O 8.135876 4.577609 3.263570 5.349197 5.261391 31 H 8.479757 4.865249 3.989927 6.227662 6.190472 32 O 10.413981 6.975653 5.122278 6.081178 5.316918 33 H 11.057601 7.529454 5.873818 6.986042 6.250247 34 O 9.581833 6.022312 4.639752 6.818295 6.364413 21 22 23 24 25 21 O 0.000000 22 H 0.969245 0.000000 23 H 2.076883 2.320717 0.000000 24 H 3.389586 3.539673 2.458029 0.000000 25 H 2.640426 2.449255 2.751232 1.769389 0.000000 26 H 2.968792 3.348324 3.933401 3.043628 2.370914 27 H 2.443966 3.394459 2.767258 3.885239 4.130241 28 H 4.128134 4.711131 2.777860 2.512723 3.993111 29 H 3.832584 4.482958 2.461393 3.654390 4.706492 30 O 6.542066 7.209991 5.246045 4.783705 6.395390 31 H 7.491074 8.137562 6.116449 5.583012 7.249767 32 O 6.336764 7.053672 5.038461 5.777303 7.110935 33 H 7.279667 7.975594 5.910668 6.613994 8.008612 34 O 7.306574 8.166515 6.518349 6.611934 7.910532 26 27 28 29 30 26 H 0.000000 27 H 3.524525 0.000000 28 H 4.294592 3.064532 0.000000 29 H 5.058345 2.500663 1.773690 0.000000 30 O 6.303934 4.883147 2.542437 3.372547 0.000000 31 H 7.207364 5.835981 3.440478 4.212858 0.968761 32 O 7.145790 4.451661 3.312464 2.595530 2.581068 33 H 8.089184 5.408495 4.154233 3.502519 2.985202 34 O 7.194569 5.035860 4.246582 4.273801 2.628446 31 32 33 34 31 H 0.000000 32 O 2.974045 0.000000 33 H 3.076155 0.968769 0.000000 34 O 2.857721 2.631193 2.855756 0.000000 Stoichiometry C9H14N3O7P Framework group C1[X(C9H14N3O7P)] Deg. of freedom 96 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 3.507721 -1.230048 -0.149349 2 8 0 2.530900 -0.043762 -0.598363 3 6 0 1.989278 0.870929 0.369750 4 6 0 1.067141 1.839942 -0.364025 5 8 0 -0.023356 1.140768 -1.009055 6 6 0 -1.265491 1.398377 -0.339446 7 7 0 -2.047052 0.175024 -0.178662 8 6 0 -1.462067 -1.060231 -0.023069 9 6 0 -2.202973 -2.178624 0.126436 10 6 0 -3.644960 -2.001614 0.108773 11 7 0 -4.218613 -0.836027 -0.039339 12 6 0 -3.458138 0.305595 -0.193625 13 8 0 -3.936410 1.428477 -0.311645 14 7 0 -4.433308 -3.097975 0.248721 15 1 0 -4.045713 -4.020477 0.361721 16 1 0 -5.437288 -2.995247 0.234856 17 1 0 -1.754205 -3.158120 0.237335 18 1 0 -0.384286 -1.105972 -0.054671 19 6 0 -0.886555 2.119763 0.965194 20 6 0 0.418706 2.833210 0.593928 21 8 0 0.184113 4.034942 -0.145430 22 1 0 -0.284147 4.646894 0.442518 23 1 0 1.059044 3.052079 1.461405 24 1 0 -0.733456 1.400636 1.780132 25 1 0 -1.675187 2.810645 1.274410 26 1 0 -1.872644 2.057065 -0.964867 27 1 0 1.635150 2.345025 -1.151236 28 1 0 1.442803 0.319632 1.140520 29 1 0 2.802769 1.422809 0.858615 30 8 0 2.595289 -1.941071 0.982455 31 1 0 2.965847 -2.758431 1.347295 32 8 0 4.639364 -0.399756 0.653799 33 1 0 5.401555 -0.923902 0.941637 34 8 0 3.988488 -2.106241 -1.240256 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4255307 0.1859863 0.1369885 Standard basis: 6-31G(d) (6D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 332 symmetry adapted basis functions of A symmetry. 332 basis functions, 640 primitive gaussians, 332 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1830.5742890142 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 332 RedAO= T EigKep= 1.19D-03 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-13362/484748/Gau-9705.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999743 0.004295 0.000142 0.022276 Ang= 2.60 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) = -1383.62570306 A.U. after 13 cycles NFock= 13 Conv=0.45D-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 -0.015776254 -0.000533863 0.005235403 2 8 0.000921882 0.000305342 -0.007425133 3 6 0.002037153 0.001265056 0.003980856 4 6 -0.006940241 -0.007122186 -0.002353715 5 8 0.004912231 -0.001555228 -0.006315757 6 6 -0.004299506 0.013135521 0.006784928 7 7 -0.004800686 0.000835658 -0.020769788 8 6 0.000539048 0.006861025 0.006261871 9 6 0.002151634 -0.013471532 0.005983676 10 6 -0.003354221 0.007404862 -0.013383411 11 7 0.000660556 0.005369407 0.010246111 12 6 0.004901916 -0.010486858 0.007461647 13 8 0.000416492 -0.001206823 0.000399536 14 7 0.000492085 -0.003295993 -0.000997811 15 1 -0.000058450 0.000666859 0.000207986 16 1 0.000009817 0.001511946 0.001460444 17 1 -0.000347065 0.001831108 -0.000390619 18 1 -0.000301708 0.005345309 0.001419355 19 6 0.002577499 -0.003124877 0.000410063 20 6 0.001922147 0.002830150 0.007653181 21 8 0.000066035 -0.001391597 -0.004047247 22 1 0.000060037 -0.000348813 0.001443871 23 1 0.000663815 -0.001922753 -0.001505164 24 1 -0.000850366 0.000742665 -0.000262151 25 1 0.000772699 -0.000357153 -0.000037466 26 1 0.000473774 -0.001357139 -0.001448173 27 1 0.001212336 -0.000032561 0.001381324 28 1 -0.000734193 -0.001422438 -0.001044255 29 1 -0.002395835 0.000020207 0.000313242 30 8 0.006466744 -0.003589576 0.000261884 31 1 -0.003252141 -0.000074240 -0.001321853 32 8 0.005863203 0.002530963 0.000834382 33 1 -0.003531924 0.000073941 -0.001194962 34 8 0.009521490 0.000563610 0.000757745 ------------------------------------------------------------------- Cartesian Forces: Max 0.020769788 RMS 0.004945757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010408454 RMS 0.002501676 Search for a local minimum. Step number 2 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.53D-02 DEPred=-1.79D-02 R= 8.58D-01 TightC=F SS= 1.41D+00 RLast= 4.07D-01 DXNew= 5.0454D-01 1.2200D+00 Trust test= 8.58D-01 RLast= 4.07D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00461 0.00705 0.00869 0.01239 0.01348 Eigenvalues --- 0.01412 0.01447 0.01558 0.01627 0.01754 Eigenvalues --- 0.01879 0.02014 0.02014 0.02034 0.02474 Eigenvalues --- 0.02568 0.03100 0.03163 0.03172 0.03187 Eigenvalues --- 0.03612 0.04454 0.04850 0.05263 0.05350 Eigenvalues --- 0.05585 0.05701 0.05881 0.06159 0.06900 Eigenvalues --- 0.07143 0.07536 0.08258 0.08844 0.11214 Eigenvalues --- 0.11796 0.12890 0.13639 0.13686 0.14593 Eigenvalues --- 0.15496 0.15960 0.15997 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16064 0.16648 0.18081 Eigenvalues --- 0.20703 0.21282 0.21639 0.22030 0.22348 Eigenvalues --- 0.23555 0.24780 0.24994 0.25000 0.25000 Eigenvalues --- 0.26423 0.28624 0.29432 0.30065 0.30325 Eigenvalues --- 0.32328 0.34056 0.34077 0.34168 0.34238 Eigenvalues --- 0.34291 0.34361 0.34545 0.35778 0.36336 Eigenvalues --- 0.38311 0.38728 0.40395 0.41595 0.42194 Eigenvalues --- 0.42900 0.45096 0.45239 0.45885 0.46738 Eigenvalues --- 0.47920 0.48051 0.48339 0.50359 0.51208 Eigenvalues --- 0.52176 0.53000 0.56949 0.63750 0.74856 Eigenvalues --- 0.90103 RFO step: Lambda=-5.85487663D-03 EMin= 4.61244481D-03 Quartic linear search produced a step of 0.04677. Iteration 1 RMS(Cart)= 0.09920842 RMS(Int)= 0.00167793 Iteration 2 RMS(Cart)= 0.00309056 RMS(Int)= 0.00014710 Iteration 3 RMS(Cart)= 0.00000440 RMS(Int)= 0.00014708 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014708 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.02537 -0.00461 -0.00154 -0.01416 -0.01570 3.00967 R2 3.05824 0.00498 0.00011 0.01095 0.01107 3.06931 R3 3.05590 0.00346 0.00000 0.00739 0.00739 3.06329 R4 2.79585 -0.00898 -0.00188 -0.01737 -0.01925 2.77660 R5 2.71704 0.00126 0.00171 0.00775 0.00946 2.72650 R6 2.88315 -0.00066 0.00023 -0.00160 -0.00137 2.88178 R7 2.06720 0.00095 0.00014 0.00319 0.00333 2.07052 R8 2.07468 -0.00116 0.00024 -0.00280 -0.00256 2.07212 R9 2.73462 -0.00721 0.00056 -0.01861 -0.01816 2.71646 R10 2.88128 0.00550 0.00021 0.01928 0.01929 2.90057 R11 2.06789 -0.00039 -0.00012 -0.00149 -0.00161 2.06628 R12 2.71071 -0.00512 -0.00002 -0.01378 -0.01367 2.69704 R13 2.76009 -0.00048 0.00238 0.00536 0.00773 2.76782 R14 2.90679 -0.00148 0.00161 0.00107 0.00287 2.90966 R15 2.06461 -0.00141 -0.00034 -0.00516 -0.00550 2.05912 R16 2.59950 -0.01024 -0.00084 -0.02453 -0.02538 2.57412 R17 2.67811 0.01041 0.00006 0.02462 0.02469 2.70280 R18 2.55085 0.00534 0.00161 0.01368 0.01527 2.56612 R19 2.03942 0.00348 0.00017 0.01025 0.01042 2.04984 R20 2.74562 -0.00653 -0.00293 -0.02729 -0.03023 2.71538 R21 2.04676 0.00011 0.00012 0.00064 0.00076 2.04752 R22 2.47086 0.00874 0.00002 0.01413 0.01416 2.48502 R23 2.56550 0.00081 -0.00160 -0.00278 -0.00437 2.56112 R24 2.60853 -0.00649 -0.00037 -0.01468 -0.01502 2.59351 R25 2.31716 0.00022 -0.00055 -0.00130 -0.00186 2.31530 R26 1.90292 -0.00033 -0.00068 -0.00263 -0.00330 1.89961 R27 1.90733 -0.00021 -0.00045 -0.00171 -0.00215 1.90518 R28 2.89723 -0.00176 0.00194 0.00050 0.00243 2.89966 R29 2.07415 -0.00044 0.00008 -0.00110 -0.00102 2.07313 R30 2.06567 0.00047 -0.00013 0.00104 0.00091 2.06657 R31 2.70293 -0.00302 0.00038 -0.00636 -0.00598 2.69696 R32 2.07909 0.00005 0.00055 0.00167 0.00222 2.08130 R33 1.83161 0.00090 -0.00029 0.00096 0.00068 1.83228 R34 1.83069 0.00106 -0.00108 -0.00086 -0.00194 1.82876 R35 1.83071 0.00104 -0.00107 -0.00089 -0.00196 1.82875 A1 1.74944 0.00125 -0.00286 0.00227 -0.00057 1.74886 A2 1.75770 0.00095 -0.00176 0.00381 0.00207 1.75977 A3 2.01562 0.00151 0.00040 0.01258 0.01299 2.02861 A4 1.84708 0.00015 0.00206 0.00326 0.00524 1.85233 A5 2.02493 -0.00171 0.00058 -0.01059 -0.01009 2.01484 A6 2.02960 -0.00153 0.00107 -0.00846 -0.00747 2.02213 A7 2.10877 0.00467 0.00194 0.02421 0.02615 2.13492 A8 1.88378 0.00101 -0.00075 -0.00054 -0.00133 1.88245 A9 1.91984 -0.00141 0.00003 -0.01529 -0.01532 1.90453 A10 1.91823 -0.00066 0.00095 -0.00331 -0.00235 1.91588 A11 1.93587 0.00009 -0.00113 -0.00121 -0.00242 1.93346 A12 1.92062 -0.00009 0.00074 0.00514 0.00586 1.92649 A13 1.88572 0.00103 0.00021 0.01498 0.01517 1.90089 A14 1.94225 -0.00141 0.00276 -0.00398 -0.00120 1.94105 A15 1.94833 0.00074 -0.00103 0.00380 0.00277 1.95110 A16 1.90224 0.00079 -0.00095 0.00580 0.00480 1.90705 A17 1.84868 0.00085 -0.00027 0.00400 0.00364 1.85231 A18 1.86869 0.00002 0.00009 0.00111 0.00125 1.86994 A19 1.95201 -0.00108 -0.00040 -0.01116 -0.01155 1.94046 A20 1.93660 -0.00152 0.00136 -0.00519 -0.00363 1.93297 A21 1.94371 -0.00577 0.00167 -0.04676 -0.04530 1.89841 A22 1.84089 0.00443 -0.00152 0.01015 0.00798 1.84888 A23 1.89892 0.00154 0.00129 0.03764 0.03865 1.93757 A24 2.01669 -0.00154 0.00223 -0.01434 -0.01250 2.00419 A25 1.84483 0.00176 -0.00337 0.00342 0.00054 1.84537 A26 1.91737 -0.00034 -0.00022 0.01385 0.01326 1.93063 A27 2.13770 -0.00619 0.00316 -0.01593 -0.01274 2.12496 A28 2.04257 0.00113 -0.00400 -0.00570 -0.00967 2.03290 A29 2.10291 0.00507 0.00084 0.02164 0.02241 2.12532 A30 2.12130 -0.00246 -0.00092 -0.01479 -0.01584 2.10546 A31 2.04816 -0.00315 -0.00139 -0.02503 -0.02639 2.02177 A32 2.11329 0.00560 0.00230 0.03944 0.04173 2.15503 A33 2.02914 0.00030 -0.00008 0.00164 0.00142 2.03056 A34 2.13317 -0.00208 -0.00076 -0.01515 -0.01591 2.11726 A35 2.12074 0.00178 0.00083 0.01323 0.01404 2.13479 A36 2.14768 0.00174 0.00114 0.01158 0.01268 2.16036 A37 2.06767 0.00192 0.00023 0.00767 0.00792 2.07559 A38 2.06783 -0.00365 -0.00137 -0.01924 -0.02059 2.04724 A39 2.10391 -0.00081 -0.00043 -0.00279 -0.00324 2.10067 A40 2.06141 -0.00383 -0.00056 -0.01711 -0.01774 2.04367 A41 2.06435 0.00341 -0.00224 0.00802 0.00574 2.07009 A42 2.15704 0.00044 0.00277 0.00958 0.01231 2.16935 A43 2.12690 0.00054 -0.00012 0.00305 0.00290 2.12980 A44 2.08749 -0.00225 -0.00104 -0.01686 -0.01792 2.06957 A45 2.06878 0.00171 0.00116 0.01374 0.01488 2.08366 A46 1.79526 -0.00342 0.00030 -0.01340 -0.01292 1.78234 A47 1.93567 0.00079 -0.00016 -0.00177 -0.00206 1.93361 A48 1.93757 0.00139 -0.00040 0.00778 0.00730 1.94487 A49 1.94543 0.00004 0.00147 -0.00500 -0.00365 1.94178 A50 1.96992 0.00171 -0.00106 0.00873 0.00764 1.97755 A51 1.88042 -0.00050 -0.00011 0.00317 0.00311 1.88353 A52 1.78346 -0.00115 -0.00074 -0.00734 -0.00825 1.77521 A53 1.86744 -0.00036 -0.00237 -0.00749 -0.00969 1.85775 A54 1.95784 0.00072 -0.00086 -0.00220 -0.00319 1.95465 A55 1.95683 0.00114 0.00198 0.00802 0.00993 1.96676 A56 1.97920 -0.00130 0.00003 -0.01552 -0.01563 1.96357 A57 1.91334 0.00089 0.00171 0.02252 0.02420 1.93754 A58 1.87144 0.00169 -0.00014 0.01021 0.01007 1.88151 A59 2.00249 -0.00419 -0.00343 -0.03533 -0.03876 1.96373 A60 2.00462 -0.00417 -0.00333 -0.03490 -0.03823 1.96639 D1 0.94525 0.00074 0.00082 0.01380 0.01465 0.95990 D2 -0.94733 0.00002 -0.00004 0.00883 0.00877 -0.93856 D3 3.13466 0.00036 -0.00032 0.00932 0.00899 -3.13954 D4 3.04740 -0.00124 -0.00065 -0.03726 -0.03788 3.00952 D5 -1.41492 0.00025 -0.00288 -0.03157 -0.03450 -1.44942 D6 0.86435 -0.00307 0.00063 -0.04862 -0.04796 0.81639 D7 -3.03153 0.00153 0.00012 0.04125 0.04138 -2.99016 D8 1.43685 -0.00018 0.00317 0.03666 0.03988 1.47673 D9 -0.83973 0.00324 -0.00004 0.05497 0.05487 -0.78486 D10 -3.10618 0.00074 0.00165 0.03943 0.04105 -3.06514 D11 -0.99191 0.00062 -0.00019 0.02847 0.02832 -0.96360 D12 1.08224 0.00061 0.00065 0.03546 0.03611 1.11835 D13 1.05743 -0.00088 -0.00149 -0.03596 -0.03739 1.02004 D14 3.11885 -0.00025 -0.00068 -0.03107 -0.03179 3.08706 D15 -0.99947 -0.00056 -0.00266 -0.03857 -0.04121 -1.04067 D16 -1.04683 0.00016 -0.00033 -0.01612 -0.01640 -1.06323 D17 1.01459 0.00079 0.00049 -0.01122 -0.01079 1.00379 D18 -3.10372 0.00048 -0.00150 -0.01872 -0.02021 -3.12394 D19 -3.13250 -0.00112 -0.00036 -0.03731 -0.03763 3.11306 D20 -1.07108 -0.00048 0.00046 -0.03242 -0.03203 -1.10311 D21 1.09379 -0.00079 -0.00153 -0.03992 -0.04145 1.05235 D22 1.90216 0.00124 0.00031 0.01743 0.01776 1.91992 D23 -0.21843 0.00061 0.00018 0.01257 0.01277 -0.20565 D24 -2.30395 0.00142 0.00074 0.02290 0.02368 -2.28027 D25 -1.59803 0.00161 -0.00219 0.00468 0.00251 -1.59551 D26 2.62644 0.00101 -0.00307 0.00211 -0.00097 2.62547 D27 0.52756 -0.00028 -0.00307 -0.01945 -0.02255 0.50501 D28 0.51865 0.00086 0.00042 0.00456 0.00498 0.52363 D29 -1.54007 0.00026 -0.00046 0.00198 0.00149 -1.53857 D30 2.64424 -0.00103 -0.00047 -0.01958 -0.02009 2.62415 D31 2.54857 0.00083 0.00016 0.00247 0.00264 2.55121 D32 0.48985 0.00022 -0.00072 -0.00010 -0.00085 0.48900 D33 -1.60903 -0.00106 -0.00073 -0.02166 -0.02243 -1.63146 D34 -2.37856 0.00086 -0.00377 0.01590 0.01180 -2.36676 D35 -0.17815 -0.00163 -0.00100 -0.02432 -0.02549 -0.20364 D36 1.87806 0.00108 -0.00140 0.01575 0.01494 1.89300 D37 0.54356 -0.00115 -0.00142 -0.09332 -0.09429 0.44927 D38 -2.59399 -0.00121 -0.00119 -0.09549 -0.09630 -2.69029 D39 -1.55613 -0.00139 -0.00220 -0.05972 -0.06233 -1.61846 D40 1.58951 -0.00145 -0.00197 -0.06189 -0.06435 1.52516 D41 2.60301 -0.00129 -0.00092 -0.07089 -0.07175 2.53127 D42 -0.53454 -0.00135 -0.00069 -0.07306 -0.07376 -0.60830 D43 0.49659 0.00210 0.00129 0.02607 0.02755 0.52414 D44 -1.58516 0.00361 -0.00051 0.04036 0.03996 -1.54520 D45 2.60806 0.00281 0.00001 0.03241 0.03258 2.64064 D46 2.65136 -0.00295 0.00371 -0.03558 -0.03188 2.61949 D47 0.56961 -0.00144 0.00191 -0.02129 -0.01946 0.55015 D48 -1.52035 -0.00225 0.00243 -0.02924 -0.02685 -1.54720 D49 -1.54717 -0.00197 0.00072 -0.03051 -0.02986 -1.57703 D50 2.65427 -0.00045 -0.00108 -0.01622 -0.01745 2.63682 D51 0.56430 -0.00126 -0.00056 -0.02418 -0.02483 0.53947 D52 3.13953 0.00027 -0.00006 0.01305 0.01291 -3.13074 D53 -0.03330 0.00002 -0.00100 0.00006 -0.00062 -0.03392 D54 -0.00624 0.00032 -0.00030 0.01523 0.01496 0.00872 D55 3.10412 0.00008 -0.00123 0.00224 0.00142 3.10554 D56 -3.13817 -0.00069 0.00017 -0.03097 -0.03064 3.11437 D57 -0.02553 -0.00025 -0.00116 -0.01296 -0.01413 -0.03966 D58 0.00738 -0.00072 0.00040 -0.03301 -0.03257 -0.02519 D59 3.12002 -0.00028 -0.00093 -0.01500 -0.01605 3.10397 D60 0.00350 0.00017 0.00012 0.00798 0.00815 0.01165 D61 3.12798 -0.00022 -0.00042 -0.01032 -0.01063 3.11735 D62 -3.10570 0.00059 0.00111 0.02264 0.02407 -3.08163 D63 0.01878 0.00020 0.00058 0.00434 0.00529 0.02407 D64 -0.00228 -0.00028 -0.00005 -0.01443 -0.01451 -0.01679 D65 3.13590 -0.00020 -0.00022 -0.01057 -0.01091 3.12499 D66 -3.12689 0.00014 0.00048 0.00403 0.00480 -3.12210 D67 0.01129 0.00023 0.00031 0.00789 0.00840 0.01969 D68 0.00376 -0.00012 0.00017 -0.00366 -0.00370 0.00006 D69 -3.13442 -0.00021 0.00034 -0.00758 -0.00730 3.14146 D70 -0.00169 -0.00012 -0.00011 -0.00520 -0.00524 -0.00692 D71 -3.13691 0.00017 0.00025 0.00714 0.00746 -3.12945 D72 3.13666 -0.00003 -0.00027 -0.00146 -0.00181 3.13485 D73 0.00143 0.00026 0.00009 0.01088 0.01089 0.01232 D74 -0.00616 0.00065 -0.00033 0.02708 0.02643 0.02028 D75 -3.11714 0.00013 0.00108 0.00810 0.00904 -3.10810 D76 -0.61086 0.00046 -0.00132 -0.01120 -0.01254 -0.62340 D77 1.38301 -0.00010 -0.00358 -0.02049 -0.02414 1.35887 D78 -2.72174 0.00098 0.00018 0.00404 0.00408 -2.71765 D79 1.46409 -0.00056 -0.00067 -0.02338 -0.02396 1.44013 D80 -2.82523 -0.00112 -0.00294 -0.03267 -0.03556 -2.86079 D81 -0.64679 -0.00004 0.00083 -0.00814 -0.00734 -0.65412 D82 -2.70007 0.00004 -0.00048 -0.01665 -0.01710 -2.71718 D83 -0.70620 -0.00052 -0.00275 -0.02594 -0.02871 -0.73491 D84 1.47224 0.00056 0.00102 -0.00141 -0.00048 1.47176 D85 3.07375 -0.00115 -0.00016 -0.02823 -0.02843 3.04532 D86 1.13204 -0.00015 0.00099 -0.01928 -0.01804 1.11401 D87 -1.08234 0.00002 -0.00161 -0.02236 -0.02419 -1.10653 Item Value Threshold Converged? Maximum Force 0.010408 0.000450 NO RMS Force 0.002502 0.000300 NO Maximum Displacement 0.353660 0.001800 NO RMS Displacement 0.099102 0.001200 NO Predicted change in Energy=-3.223968D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.068831 0.102587 -0.045583 2 8 0 0.105151 0.077760 1.546457 3 6 0 1.338029 0.160464 2.291344 4 6 0 1.002770 -0.002440 3.770060 5 8 0 0.341993 -1.254599 4.018734 6 6 0 1.194777 -2.141496 4.741998 7 7 0 1.111419 -3.473014 4.137542 8 6 0 0.773032 -3.646545 2.829537 9 6 0 0.690324 -4.892369 2.295629 10 6 0 0.962308 -5.986957 3.185930 11 7 0 1.295180 -5.836553 4.449195 12 6 0 1.401539 -4.581304 4.993792 13 8 0 1.738623 -4.356760 6.150113 14 7 0 0.875527 -7.253943 2.712621 15 1 0 0.621249 -7.451023 1.760261 16 1 0 1.057035 -8.018293 3.344481 17 1 0 0.400556 -5.044187 1.262692 18 1 0 0.538953 -2.742426 2.277802 19 6 0 2.595273 -1.502573 4.708235 20 6 0 2.264953 -0.005515 4.643471 21 8 0 1.881086 0.528770 5.909959 22 1 0 2.642253 0.454640 6.505995 23 1 0 3.078229 0.586613 4.195136 24 1 0 3.149612 -1.826391 3.818645 25 1 0 3.181737 -1.778524 5.589050 26 1 0 0.852475 -2.261521 5.769486 27 1 0 0.314338 0.791032 4.073451 28 1 0 2.013863 -0.634149 1.956169 29 1 0 1.814938 1.131535 2.112656 30 8 0 1.077458 -1.126979 -0.375573 31 1 0 1.097089 -1.347523 -1.317639 32 8 0 0.900394 1.460805 -0.348001 33 1 0 0.870113 1.716729 -1.280787 34 8 0 -1.259904 0.013010 -0.666331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.592648 0.000000 3 C 2.659971 1.442804 0.000000 4 C 3.929683 2.399283 1.524970 0.000000 5 O 4.293629 2.818409 2.445070 1.437487 0.000000 6 C 5.405978 4.040280 3.365300 2.357349 1.427213 7 N 5.600933 4.509356 4.081906 3.491666 2.351063 8 C 4.776840 3.995348 3.886153 3.770526 2.705806 9 C 5.551316 5.060224 5.094179 5.116930 4.040272 10 C 6.951513 6.340614 6.223522 6.013093 4.844952 11 N 7.548533 6.694860 6.373568 5.880783 4.699805 12 C 7.007871 5.938991 5.458170 4.756315 3.624961 13 O 7.814130 6.597487 5.954483 5.016596 4.014567 14 N 7.897911 7.463732 7.440754 7.329302 6.163012 15 H 7.786094 7.549480 7.663586 7.724393 6.601088 16 H 8.855382 8.347757 8.251068 8.027327 6.834725 17 H 5.320800 5.138300 5.387519 5.662929 4.686168 18 H 3.703138 2.945589 3.010892 3.154280 2.298536 19 C 5.617672 4.323771 3.191820 2.380470 2.369425 20 C 5.178983 3.776661 2.533621 1.534914 2.376612 21 O 6.239743 4.732600 3.677626 2.373351 3.020918 22 H 7.047668 5.583542 4.421631 3.222138 3.794623 23 H 5.222495 4.014177 2.614253 2.198909 3.302751 24 H 5.305132 4.249396 3.092260 2.817461 2.872230 25 H 6.706553 5.408672 4.246622 3.348298 3.287025 26 H 6.325990 4.885152 4.266057 3.020554 2.083175 27 H 4.183381 2.634049 2.149759 1.093427 2.046550 28 H 2.886684 2.077946 1.095675 2.170614 2.726588 29 H 2.960679 2.086718 1.096517 2.166218 3.390624 30 O 1.624209 2.467990 2.972852 4.296095 4.457256 31 H 2.185923 3.349390 3.918780 5.263347 5.390332 32 O 1.621021 2.476731 2.974652 4.371498 5.172389 33 H 2.184773 3.356292 3.924414 5.337058 6.098576 34 O 1.469315 2.600769 3.939396 4.980110 5.111042 6 7 8 9 10 6 C 0.000000 7 N 1.464669 0.000000 8 C 2.469928 1.362166 0.000000 9 C 3.715709 2.363162 1.357931 0.000000 10 C 4.154871 2.692157 2.374947 1.436919 0.000000 11 N 3.707999 2.391069 2.773458 2.428000 1.315015 12 C 2.461465 1.430259 2.439835 2.807610 2.331769 13 O 2.680661 2.285789 3.530296 4.030242 3.470819 14 N 5.509755 4.047403 3.610748 2.405248 1.355289 15 H 6.116434 4.660074 3.954801 2.614977 2.071798 16 H 6.042249 4.614268 4.411124 3.317525 2.039716 17 H 4.600213 3.352412 2.132403 1.083499 2.214323 18 H 2.619825 2.078488 1.084729 2.155339 3.395719 19 C 1.539725 2.531828 3.383295 4.576048 5.009360 20 C 2.391109 3.689195 4.332815 5.645632 6.292770 21 O 2.994241 4.443887 5.305661 6.623447 7.121740 22 H 3.456414 4.835234 5.816360 7.080093 7.439033 23 H 3.359915 4.511344 5.009832 6.271320 6.979071 24 H 2.184777 2.639563 3.152685 4.215198 4.742883 25 H 2.190264 3.043746 4.111724 5.172020 5.330268 26 H 1.089637 2.048904 3.250831 4.360658 4.534941 27 H 3.133983 4.338380 4.631394 5.966830 6.866491 28 H 3.271672 3.692147 3.372975 4.472072 5.592016 29 H 4.243909 5.079072 4.942623 6.130714 7.249263 30 O 5.218480 5.086574 4.088229 4.632856 6.026355 31 H 6.112212 5.854649 4.752849 5.078099 6.467198 32 O 6.242702 6.671372 6.016477 6.884455 8.243886 33 H 7.159975 7.506660 6.757876 7.516864 8.905439 34 O 6.318021 6.391615 5.454014 6.053044 7.468450 11 12 13 14 15 11 N 0.000000 12 C 1.372424 0.000000 13 O 2.297727 1.225203 0.000000 14 N 2.280525 3.552946 4.577658 0.000000 15 H 3.207970 4.393161 5.485781 1.005231 0.000000 16 H 2.457051 3.827768 4.662935 1.008178 1.738235 17 H 3.403233 3.890672 5.113693 2.685315 2.467619 18 H 3.854926 3.391479 4.363493 4.544903 4.737669 19 C 4.532188 3.314382 3.310475 6.325999 6.926138 20 C 5.914323 4.669696 4.634687 7.628788 8.151703 21 O 6.557016 5.213654 4.893503 8.473768 9.082086 22 H 6.754565 5.402487 4.908438 8.771161 9.439596 23 H 6.670897 5.491494 5.482099 8.277926 8.750369 24 H 4.462949 3.467892 3.718790 5.987744 6.501235 25 H 4.618004 3.373279 3.007436 6.600959 7.307049 26 H 3.836666 2.506903 2.306546 5.853993 6.561881 27 H 6.710300 5.557970 5.730695 8.178534 8.566010 28 H 5.813493 5.018180 5.614512 6.759417 6.960426 29 H 7.367755 6.411581 6.813828 8.459237 8.672334 30 O 6.745804 6.392767 7.311169 6.864212 6.690549 31 H 7.310746 7.098182 8.076780 7.153872 6.852197 32 O 8.741875 8.080407 8.761973 9.236605 9.162062 33 H 9.490282 8.906064 9.636381 9.819384 9.662173 34 O 8.180126 7.760670 8.634232 8.293733 8.070866 16 17 18 19 20 16 H 0.000000 17 H 3.689189 0.000000 18 H 5.407494 2.519465 0.000000 19 C 6.832322 5.406623 3.416533 0.000000 20 C 8.206769 6.347744 4.008260 1.534434 0.000000 21 O 8.961754 7.405870 5.068986 2.465879 1.427168 22 H 9.181432 7.921775 5.702870 2.657975 1.955274 23 H 8.879935 6.890215 4.605062 2.204816 1.101379 24 H 6.553119 4.944129 3.166838 1.097051 2.185989 25 H 6.963273 6.092363 4.344857 1.093583 2.208659 26 H 6.250034 5.315886 3.538563 2.177063 2.890082 27 H 8.870581 6.477467 3.969903 3.296398 2.182730 28 H 7.574201 4.746799 2.592999 2.943818 2.771248 29 H 9.263432 6.392374 4.082031 3.779481 2.810768 30 O 7.831311 4.299608 3.152785 5.318828 5.278127 31 H 8.138559 4.561643 3.896724 6.211260 6.220910 32 O 10.174098 6.720051 4.969168 6.100799 5.378374 33 H 10.779550 7.238767 5.714655 7.014875 6.325229 34 O 9.271281 5.661581 4.415454 6.785672 6.373300 21 22 23 24 25 21 O 0.000000 22 H 0.969603 0.000000 23 H 2.092155 2.355327 0.000000 24 H 3.395517 3.561231 2.443241 0.000000 25 H 2.668011 2.473632 2.747287 1.771343 0.000000 26 H 2.977163 3.335159 3.942642 3.044989 2.385646 27 H 2.428218 3.383729 2.774110 3.867119 4.137830 28 H 4.123404 4.720302 2.763350 2.485997 3.983886 29 H 3.845414 4.521511 2.495910 3.666207 4.735176 30 O 6.549445 7.232294 5.275496 4.730164 6.358398 31 H 7.508215 8.175853 6.168993 5.551898 7.227300 32 O 6.402540 7.143088 5.113440 5.764163 7.137672 33 H 7.357998 8.085006 6.011544 6.614682 8.047053 34 O 7.306122 8.177049 6.540816 6.553033 7.878297 26 27 28 29 30 26 H 0.000000 27 H 3.533300 0.000000 28 H 4.305642 3.066335 0.000000 29 H 5.080509 2.492480 1.783731 0.000000 30 O 6.252964 4.904582 2.560616 3.440355 0.000000 31 H 7.150005 5.852347 3.473787 4.292780 0.967736 32 O 7.161122 4.510133 3.307241 2.645684 2.593981 33 H 8.095254 5.462020 4.160850 3.570799 2.991501 34 O 7.145305 5.054611 4.244275 4.292845 2.616749 31 32 33 34 31 H 0.000000 32 O 2.977514 0.000000 33 H 3.072868 0.967731 0.000000 34 O 2.798333 2.619987 2.795923 0.000000 Stoichiometry C9H14N3O7P Framework group C1[X(C9H14N3O7P)] Deg. of freedom 96 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 3.424053 -1.220100 -0.128158 2 8 0 2.487770 -0.009863 -0.570005 3 6 0 1.963656 0.945208 0.375948 4 6 0 1.030156 1.886212 -0.378123 5 8 0 -0.036965 1.161876 -1.012913 6 6 0 -1.282359 1.428733 -0.368926 7 7 0 -2.002413 0.165415 -0.193415 8 6 0 -1.348862 -1.027055 -0.113526 9 6 0 -2.040062 -2.186215 0.036701 10 6 0 -3.471547 -2.072808 0.088921 11 7 0 -4.117460 -0.929524 0.018483 12 6 0 -3.427912 0.249797 -0.112949 13 8 0 -3.953188 1.356021 -0.151372 14 7 0 -4.214012 -3.199229 0.218250 15 1 0 -3.794328 -4.111029 0.272800 16 1 0 -5.218310 -3.114593 0.243648 17 1 0 -1.532898 -3.142747 0.079139 18 1 0 -0.270338 -0.983184 -0.220749 19 6 0 -0.933141 2.161157 0.939644 20 6 0 0.359161 2.897195 0.561898 21 8 0 0.117665 4.070924 -0.213245 22 1 0 -0.385136 4.691202 0.336825 23 1 0 0.986246 3.124769 1.438260 24 1 0 -0.759890 1.444961 1.752398 25 1 0 -1.738907 2.832689 1.249014 26 1 0 -1.921929 2.048590 -0.996648 27 1 0 1.590324 2.393162 -1.168563 28 1 0 1.422441 0.409881 1.163993 29 1 0 2.787863 1.508000 0.830148 30 8 0 2.483556 -1.914695 0.999254 31 1 0 2.841791 -2.757213 1.312854 32 8 0 4.584936 -0.427844 0.679549 33 1 0 5.329987 -0.998142 0.916537 34 8 0 3.884344 -2.110772 -1.202273 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4166710 0.1954202 0.1407815 Standard basis: 6-31G(d) (6D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 332 symmetry adapted basis functions of A symmetry. 332 basis functions, 640 primitive gaussians, 332 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1841.2416020757 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 332 RedAO= T EigKep= 1.15D-03 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-13362/484748/Gau-9705.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999976 0.000543 -0.000113 -0.006868 Ang= 0.79 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) = -1383.62919995 A.U. after 12 cycles NFock= 12 Conv=0.95D-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 0.000203603 -0.000510102 0.008039558 2 8 0.000047083 0.000936032 -0.000474067 3 6 0.000113969 -0.001751841 0.000488665 4 6 -0.003022756 -0.000957576 -0.000312172 5 8 0.004152574 0.001096603 0.000157167 6 6 -0.000787138 0.003146780 -0.002028345 7 7 0.000137793 0.000531615 -0.003630558 8 6 -0.001439716 0.001491709 0.001646718 9 6 0.000177324 -0.000284932 0.000053893 10 6 -0.000873269 0.002478313 -0.004736303 11 7 0.001040212 0.003438078 0.006427386 12 6 0.001178692 -0.007346156 -0.001330516 13 8 0.000700533 0.001910591 0.000606083 14 7 0.000318006 -0.003630361 -0.000841285 15 1 -0.000509352 -0.000341456 -0.001010176 16 1 0.000033427 -0.000369277 0.000797884 17 1 0.000104188 0.000300876 0.000060936 18 1 0.000349327 -0.001464745 0.000142320 19 6 -0.000746470 -0.000820095 0.003199045 20 6 -0.000580725 0.000824048 0.001600000 21 8 0.001554829 -0.001029002 -0.003540102 22 1 0.000247636 -0.000532549 0.000733975 23 1 -0.000268613 -0.000102503 0.000585947 24 1 -0.000883198 0.000548395 -0.000071240 25 1 0.000061982 -0.000276560 -0.000298936 26 1 -0.001512561 0.001356381 0.000730386 27 1 0.000791110 0.000949416 0.000830320 28 1 -0.000086885 0.000557755 -0.000577910 29 1 -0.001592143 -0.000090252 -0.000067509 30 8 0.003944407 0.000670545 0.000829047 31 1 -0.001824813 -0.002049668 -0.002505067 32 8 0.004363338 -0.000772366 0.000893047 33 1 -0.002435650 0.002050184 -0.002347755 34 8 -0.002956743 0.000042121 -0.004050435 ------------------------------------------------------------------- Cartesian Forces: Max 0.008039558 RMS 0.002058905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005233937 RMS 0.001180604 Search for a local minimum. Step number 3 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -3.50D-03 DEPred=-3.22D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.22D-01 DXNew= 8.4853D-01 9.6461D-01 Trust test= 1.08D+00 RLast= 3.22D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00459 0.00713 0.00856 0.01056 0.01344 Eigenvalues --- 0.01407 0.01438 0.01559 0.01620 0.01759 Eigenvalues --- 0.01871 0.02012 0.02014 0.02027 0.02493 Eigenvalues --- 0.02573 0.02814 0.03170 0.03187 0.03208 Eigenvalues --- 0.03707 0.04453 0.05116 0.05332 0.05519 Eigenvalues --- 0.05633 0.05790 0.05848 0.06070 0.06791 Eigenvalues --- 0.07205 0.07600 0.08224 0.08898 0.11232 Eigenvalues --- 0.11686 0.12465 0.13571 0.13648 0.14734 Eigenvalues --- 0.15482 0.15982 0.15992 0.16000 0.16000 Eigenvalues --- 0.16000 0.16029 0.16338 0.16989 0.18126 Eigenvalues --- 0.20674 0.21152 0.21681 0.22005 0.22223 Eigenvalues --- 0.23432 0.24767 0.24998 0.24999 0.25044 Eigenvalues --- 0.26765 0.29285 0.29707 0.30065 0.30661 Eigenvalues --- 0.32674 0.34054 0.34146 0.34204 0.34229 Eigenvalues --- 0.34307 0.34362 0.34566 0.35779 0.36616 Eigenvalues --- 0.37534 0.38692 0.40403 0.41570 0.42750 Eigenvalues --- 0.42901 0.45221 0.45269 0.45884 0.46765 Eigenvalues --- 0.48049 0.48061 0.48390 0.50250 0.51208 Eigenvalues --- 0.51624 0.52893 0.56972 0.62567 0.77176 Eigenvalues --- 0.90087 RFO step: Lambda=-2.25006727D-03 EMin= 4.59497967D-03 Quartic linear search produced a step of 0.19957. Iteration 1 RMS(Cart)= 0.06168567 RMS(Int)= 0.00148659 Iteration 2 RMS(Cart)= 0.00233564 RMS(Int)= 0.00004850 Iteration 3 RMS(Cart)= 0.00000323 RMS(Int)= 0.00004846 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.00967 -0.00090 -0.00313 -0.00475 -0.00789 3.00178 R2 3.06931 0.00270 0.00221 0.00808 0.01029 3.07960 R3 3.06329 0.00233 0.00147 0.00665 0.00812 3.07141 R4 2.77660 0.00438 -0.00384 0.00349 -0.00035 2.77625 R5 2.72650 -0.00136 0.00189 -0.00193 -0.00005 2.72646 R6 2.88178 -0.00037 -0.00027 -0.00153 -0.00181 2.87997 R7 2.07052 -0.00028 0.00066 -0.00045 0.00021 2.07074 R8 2.07212 -0.00076 -0.00051 -0.00286 -0.00337 2.06874 R9 2.71646 -0.00189 -0.00362 -0.00762 -0.01129 2.70516 R10 2.90057 0.00037 0.00385 0.00668 0.01047 2.91104 R11 2.06628 0.00042 -0.00032 0.00118 0.00086 2.06713 R12 2.69704 -0.00168 -0.00273 -0.00806 -0.01076 2.68628 R13 2.76782 0.00366 0.00154 0.01221 0.01376 2.78158 R14 2.90966 -0.00162 0.00057 -0.00632 -0.00568 2.90398 R15 2.05912 0.00101 -0.00110 0.00260 0.00151 2.06062 R16 2.57412 -0.00082 -0.00507 -0.00601 -0.01108 2.56305 R17 2.70280 0.00285 0.00493 0.01079 0.01572 2.71852 R18 2.56612 0.00126 0.00305 0.00497 0.00802 2.57414 R19 2.04984 -0.00137 0.00208 -0.00290 -0.00082 2.04902 R20 2.71538 0.00045 -0.00603 -0.00301 -0.00905 2.70633 R21 2.04752 -0.00013 0.00015 -0.00028 -0.00013 2.04739 R22 2.48502 0.00523 0.00283 0.01153 0.01436 2.49937 R23 2.56112 0.00444 -0.00087 0.00928 0.00841 2.56954 R24 2.59351 -0.00303 -0.00300 -0.00940 -0.01240 2.58111 R25 2.31530 0.00112 -0.00037 0.00104 0.00067 2.31596 R26 1.89961 0.00115 -0.00066 0.00232 0.00166 1.90127 R27 1.90518 0.00079 -0.00043 0.00160 0.00117 1.90635 R28 2.89966 -0.00080 0.00048 -0.00231 -0.00182 2.89784 R29 2.07313 -0.00055 -0.00020 -0.00199 -0.00219 2.07093 R30 2.06657 -0.00014 0.00018 -0.00038 -0.00020 2.06637 R31 2.69696 -0.00356 -0.00119 -0.01064 -0.01184 2.68512 R32 2.08130 -0.00049 0.00044 -0.00120 -0.00076 2.08054 R33 1.83228 0.00069 0.00013 0.00152 0.00166 1.83394 R34 1.82876 0.00287 -0.00039 0.00595 0.00556 1.83432 R35 1.82875 0.00288 -0.00039 0.00597 0.00558 1.83433 A1 1.74886 0.00169 -0.00011 0.01228 0.01217 1.76104 A2 1.75977 0.00115 0.00041 0.00937 0.00980 1.76957 A3 2.02861 0.00050 0.00259 0.00862 0.01125 2.03986 A4 1.85233 -0.00106 0.00105 -0.00727 -0.00637 1.84596 A5 2.01484 -0.00088 -0.00201 -0.00917 -0.01136 2.00348 A6 2.02213 -0.00095 -0.00149 -0.00991 -0.01157 2.01056 A7 2.13492 0.00009 0.00522 0.00449 0.00971 2.14463 A8 1.88245 0.00033 -0.00026 0.00021 -0.00006 1.88239 A9 1.90453 -0.00032 -0.00306 -0.00258 -0.00565 1.89888 A10 1.91588 -0.00077 -0.00047 -0.01206 -0.01254 1.90335 A11 1.93346 0.00062 -0.00048 0.00843 0.00792 1.94137 A12 1.92649 -0.00001 0.00117 -0.00001 0.00112 1.92761 A13 1.90089 0.00012 0.00303 0.00566 0.00862 1.90951 A14 1.94105 -0.00078 -0.00024 -0.00772 -0.00790 1.93315 A15 1.95110 0.00084 0.00055 0.00153 0.00214 1.95324 A16 1.90705 0.00011 0.00096 0.00390 0.00483 1.91188 A17 1.85231 -0.00045 0.00073 0.00019 0.00078 1.85310 A18 1.86994 0.00082 0.00025 0.01104 0.01133 1.88127 A19 1.94046 -0.00058 -0.00230 -0.00886 -0.01114 1.92932 A20 1.93297 0.00091 -0.00073 0.00443 0.00353 1.93650 A21 1.89841 0.00191 -0.00904 0.01624 0.00721 1.90561 A22 1.84888 -0.00005 0.00159 0.00128 0.00273 1.85161 A23 1.93757 -0.00073 0.00771 -0.00681 0.00082 1.93839 A24 2.00419 -0.00166 -0.00249 -0.00903 -0.01162 1.99257 A25 1.84537 0.00054 0.00011 0.00331 0.00346 1.84883 A26 1.93063 -0.00001 0.00265 -0.00501 -0.00241 1.92822 A27 2.12496 0.00257 -0.00254 0.01171 0.00916 2.13412 A28 2.03290 -0.00196 -0.00193 -0.01088 -0.01282 2.02008 A29 2.12532 -0.00061 0.00447 -0.00081 0.00361 2.12893 A30 2.10546 0.00030 -0.00316 -0.00167 -0.00487 2.10059 A31 2.02177 0.00049 -0.00527 0.00051 -0.00475 2.01702 A32 2.15503 -0.00078 0.00833 0.00144 0.00977 2.16480 A33 2.03056 0.00054 0.00028 0.00330 0.00353 2.03409 A34 2.11726 -0.00056 -0.00318 -0.00597 -0.00914 2.10812 A35 2.13479 0.00002 0.00280 0.00258 0.00539 2.14017 A36 2.16036 -0.00117 0.00253 -0.00247 0.00003 2.16038 A37 2.07559 0.00173 0.00158 0.00868 0.01027 2.08586 A38 2.04724 -0.00056 -0.00411 -0.00621 -0.01030 2.03693 A39 2.10067 -0.00031 -0.00065 -0.00126 -0.00195 2.09872 A40 2.04367 0.00125 -0.00354 0.00258 -0.00102 2.04266 A41 2.07009 -0.00261 0.00115 -0.01174 -0.01061 2.05947 A42 2.16935 0.00136 0.00246 0.00897 0.01140 2.18076 A43 2.12980 0.00036 0.00058 0.00287 0.00338 2.13318 A44 2.06957 -0.00052 -0.00358 -0.00650 -0.01014 2.05943 A45 2.08366 0.00015 0.00297 0.00333 0.00623 2.08988 A46 1.78234 0.00034 -0.00258 0.00095 -0.00166 1.78068 A47 1.93361 -0.00069 -0.00041 -0.00779 -0.00827 1.92534 A48 1.94487 0.00033 0.00146 0.00459 0.00604 1.95091 A49 1.94178 -0.00004 -0.00073 -0.00696 -0.00777 1.93401 A50 1.97755 -0.00019 0.00152 0.00602 0.00756 1.98511 A51 1.88353 0.00022 0.00062 0.00265 0.00331 1.88685 A52 1.77521 -0.00018 -0.00165 0.00290 0.00113 1.77634 A53 1.85775 0.00036 -0.00193 0.00207 0.00018 1.85794 A54 1.95465 0.00039 -0.00064 0.00384 0.00321 1.95787 A55 1.96676 -0.00062 0.00198 -0.00592 -0.00391 1.96285 A56 1.96357 0.00028 -0.00312 -0.00086 -0.00399 1.95958 A57 1.93754 -0.00021 0.00483 -0.00136 0.00344 1.94099 A58 1.88151 0.00034 0.00201 0.00370 0.00571 1.88722 A59 1.96373 -0.00034 -0.00774 -0.00855 -0.01629 1.94744 A60 1.96639 -0.00041 -0.00763 -0.00893 -0.01656 1.94983 D1 0.95990 0.00009 0.00292 0.01178 0.01470 0.97460 D2 -0.93856 0.00047 0.00175 0.01379 0.01554 -0.92302 D3 -3.13954 0.00051 0.00179 0.01416 0.01596 -3.12357 D4 3.00952 -0.00139 -0.00756 -0.04861 -0.05619 2.95333 D5 -1.44942 0.00014 -0.00689 -0.03621 -0.04318 -1.49260 D6 0.81639 -0.00273 -0.00957 -0.06294 -0.07241 0.74398 D7 -2.99016 0.00186 0.00826 0.05724 0.06552 -2.92464 D8 1.47673 -0.00007 0.00796 0.04275 0.05079 1.52752 D9 -0.78486 0.00277 0.01095 0.06918 0.08002 -0.70484 D10 -3.06514 0.00014 0.00819 0.02954 0.03774 -3.02740 D11 -0.96360 0.00090 0.00565 0.03834 0.04398 -0.91962 D12 1.11835 0.00039 0.00721 0.03645 0.04366 1.16201 D13 1.02004 0.00052 -0.00746 -0.01576 -0.02317 0.99686 D14 3.08706 -0.00001 -0.00634 -0.01965 -0.02603 3.06103 D15 -1.04067 -0.00010 -0.00822 -0.02713 -0.03535 -1.07603 D16 -1.06323 0.00034 -0.00327 -0.01766 -0.02087 -1.08410 D17 1.00379 -0.00019 -0.00215 -0.02155 -0.02373 0.98007 D18 -3.12394 -0.00028 -0.00403 -0.02903 -0.03305 3.12620 D19 3.11306 -0.00022 -0.00751 -0.03031 -0.03779 3.07527 D20 -1.10311 -0.00075 -0.00639 -0.03420 -0.04065 -1.14375 D21 1.05235 -0.00083 -0.00827 -0.04168 -0.04997 1.00238 D22 1.91992 0.00061 0.00354 0.02581 0.02936 1.94929 D23 -0.20565 0.00032 0.00255 0.02831 0.03083 -0.17482 D24 -2.28027 0.00081 0.00473 0.03296 0.03769 -2.24258 D25 -1.59551 -0.00006 0.00050 -0.01655 -0.01603 -1.61155 D26 2.62547 0.00057 -0.00019 -0.01206 -0.01225 2.61322 D27 0.50501 0.00035 -0.00450 -0.01402 -0.01853 0.48647 D28 0.52363 -0.00082 0.00099 -0.02499 -0.02396 0.49967 D29 -1.53857 -0.00019 0.00030 -0.02050 -0.02017 -1.55875 D30 2.62415 -0.00041 -0.00401 -0.02247 -0.02646 2.59769 D31 2.55121 -0.00039 0.00053 -0.01630 -0.01578 2.53543 D32 0.48900 0.00024 -0.00017 -0.01181 -0.01199 0.47701 D33 -1.63146 0.00002 -0.00448 -0.01377 -0.01828 -1.64974 D34 -2.36676 0.00110 0.00235 -0.01918 -0.01694 -2.38370 D35 -0.20364 0.00018 -0.00509 -0.01995 -0.02514 -0.22878 D36 1.89300 -0.00027 0.00298 -0.02897 -0.02592 1.86708 D37 0.44927 -0.00108 -0.01882 -0.08210 -0.10088 0.34839 D38 -2.69029 -0.00127 -0.01922 -0.09471 -0.11389 -2.80418 D39 -1.61846 -0.00132 -0.01244 -0.08952 -0.10201 -1.72048 D40 1.52516 -0.00150 -0.01284 -0.10213 -0.11502 1.41014 D41 2.53127 -0.00066 -0.01432 -0.07993 -0.09424 2.43702 D42 -0.60830 -0.00084 -0.01472 -0.09255 -0.10725 -0.71555 D43 0.52414 -0.00049 0.00550 0.00397 0.00946 0.53360 D44 -1.54520 -0.00032 0.00798 0.01505 0.02301 -1.52219 D45 2.64064 -0.00036 0.00650 0.01389 0.02040 2.66104 D46 2.61949 0.00087 -0.00636 0.01983 0.01343 2.63292 D47 0.55015 0.00104 -0.00388 0.03091 0.02698 0.57714 D48 -1.54720 0.00101 -0.00536 0.02974 0.02437 -1.52282 D49 -1.57703 0.00042 -0.00596 0.01415 0.00816 -1.56887 D50 2.63682 0.00059 -0.00348 0.02522 0.02171 2.65853 D51 0.53947 0.00055 -0.00496 0.02406 0.01910 0.55857 D52 -3.13074 -0.00020 0.00258 -0.01075 -0.00825 -3.13899 D53 -0.03392 -0.00004 -0.00012 -0.00406 -0.00421 -0.03812 D54 0.00872 -0.00001 0.00298 0.00253 0.00554 0.01426 D55 3.10554 0.00015 0.00028 0.00922 0.00959 3.11513 D56 3.11437 0.00002 -0.00611 0.00029 -0.00588 3.10849 D57 -0.03966 -0.00022 -0.00282 -0.01565 -0.01850 -0.05815 D58 -0.02519 -0.00017 -0.00650 -0.01234 -0.01886 -0.04404 D59 3.10397 -0.00041 -0.00320 -0.02829 -0.03147 3.07250 D60 0.01165 0.00012 0.00163 0.00661 0.00822 0.01987 D61 3.11735 0.00010 -0.00212 0.00407 0.00197 3.11932 D62 -3.08163 -0.00010 0.00480 -0.00057 0.00424 -3.07739 D63 0.02407 -0.00011 0.00106 -0.00312 -0.00201 0.02206 D64 -0.01679 -0.00008 -0.00290 -0.00650 -0.00942 -0.02621 D65 3.12499 -0.00017 -0.00218 -0.01209 -0.01432 3.11067 D66 -3.12210 -0.00005 0.00096 -0.00373 -0.00272 -3.12482 D67 0.01969 -0.00014 0.00168 -0.00932 -0.00762 0.01206 D68 0.00006 -0.00009 -0.00074 -0.00350 -0.00427 -0.00422 D69 3.14146 -0.00000 -0.00146 0.00201 0.00051 -3.14122 D70 -0.00692 -0.00015 -0.00105 -0.00763 -0.00866 -0.01559 D71 -3.12945 0.00019 0.00149 0.01086 0.01236 -3.11709 D72 3.13485 -0.00023 -0.00036 -0.01285 -0.01322 3.12162 D73 0.01232 0.00011 0.00217 0.00564 0.00780 0.02012 D74 0.02028 0.00020 0.00528 0.01247 0.01761 0.03789 D75 -3.10810 0.00049 0.00180 0.02958 0.03138 -3.07672 D76 -0.62340 0.00076 -0.00250 0.01307 0.01058 -0.61282 D77 1.35887 0.00082 -0.00482 0.01463 0.00981 1.36868 D78 -2.71765 0.00026 0.00081 0.00720 0.00802 -2.70964 D79 1.44013 0.00013 -0.00478 0.00137 -0.00338 1.43675 D80 -2.86079 0.00019 -0.00710 0.00294 -0.00415 -2.86494 D81 -0.65412 -0.00037 -0.00146 -0.00449 -0.00594 -0.66007 D82 -2.71718 0.00024 -0.00341 0.00400 0.00059 -2.71659 D83 -0.73491 0.00031 -0.00573 0.00557 -0.00018 -0.73509 D84 1.47176 -0.00025 -0.00010 -0.00187 -0.00198 1.46978 D85 3.04532 -0.00066 -0.00567 -0.02831 -0.03404 3.01128 D86 1.11401 -0.00035 -0.00360 -0.03010 -0.03363 1.08038 D87 -1.10653 -0.00007 -0.00483 -0.02309 -0.02794 -1.13447 Item Value Threshold Converged? Maximum Force 0.005234 0.000450 NO RMS Force 0.001181 0.000300 NO Maximum Displacement 0.322873 0.001800 NO RMS Displacement 0.061906 0.001200 NO Predicted change in Energy=-1.386480D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.106565 0.113133 -0.046342 2 8 0 0.135000 0.115926 1.541875 3 6 0 1.357149 0.207496 2.303177 4 6 0 1.006852 0.016208 3.774000 5 8 0 0.340200 -1.233997 3.978422 6 6 0 1.157766 -2.131012 4.718465 7 7 0 1.083109 -3.468630 4.108677 8 6 0 0.675448 -3.659624 2.829265 9 6 0 0.618278 -4.915668 2.305234 10 6 0 0.982040 -5.990727 3.178688 11 7 0 1.387237 -5.819829 4.426048 12 6 0 1.483979 -4.563000 4.951981 13 8 0 1.909479 -4.301098 6.071063 14 7 0 0.911794 -7.272056 2.729072 15 1 0 0.598257 -7.498217 1.800202 16 1 0 1.152629 -8.012755 3.370191 17 1 0 0.274164 -5.078187 1.290840 18 1 0 0.372663 -2.765293 2.296167 19 6 0 2.567259 -1.518781 4.721480 20 6 0 2.263320 -0.016810 4.664621 21 8 0 1.875427 0.506787 5.927298 22 1 0 2.615442 0.387821 6.543785 23 1 0 3.094619 0.561132 4.232100 24 1 0 3.122443 -1.837615 3.832046 25 1 0 3.138212 -1.819243 5.604333 26 1 0 0.789632 -2.246089 5.738407 27 1 0 0.329391 0.812659 4.095379 28 1 0 2.048545 -0.568395 1.955738 29 1 0 1.805629 1.193049 2.141962 30 8 0 1.095538 -1.141027 -0.370053 31 1 0 1.060101 -1.390963 -1.307333 32 8 0 0.964829 1.451162 -0.385055 33 1 0 0.881681 1.704518 -1.318396 34 8 0 -1.213471 0.037984 -0.686809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.588474 0.000000 3 C 2.663288 1.442780 0.000000 4 C 3.926184 2.398427 1.524014 0.000000 5 O 4.250656 2.793056 2.432804 1.431511 0.000000 6 C 5.370717 4.023122 3.367788 2.350605 1.421518 7 N 5.571970 4.509593 4.104733 3.501702 2.358488 8 C 4.777703 4.025449 3.961831 3.809737 2.704926 9 C 5.574998 5.112065 5.176171 5.160587 4.053589 10 C 6.958763 6.378702 6.270980 6.036413 4.866006 11 N 7.539392 6.717123 6.390316 5.884657 4.725094 12 C 6.981885 5.944823 5.458011 4.752308 3.652164 13 O 7.756196 6.570573 5.901649 4.972963 4.030991 14 N 7.930469 7.522973 7.504893 7.363402 6.192394 15 H 7.847556 7.632596 7.759312 7.780065 6.637145 16 H 8.876768 8.393674 8.291736 8.040433 6.854309 17 H 5.363390 5.202038 5.489638 5.714523 4.690976 18 H 3.720685 2.987786 3.131571 3.212932 2.275061 19 C 5.608055 4.324123 3.208207 2.385117 2.364958 20 C 5.182822 3.781389 2.539267 1.540457 2.377141 21 O 6.242452 4.734320 3.673205 2.373137 3.030736 22 H 7.056889 5.589778 4.427028 3.224495 3.793165 23 H 5.237770 4.024284 2.620039 2.205803 3.297524 24 H 5.286098 4.240993 3.104221 2.813495 2.850729 25 H 6.697394 5.409965 4.263507 3.355845 3.288612 26 H 6.284571 4.859891 4.259456 3.004009 2.079391 27 H 4.206286 2.653980 2.152788 1.093880 2.050023 28 H 2.871253 2.073942 1.095787 2.175537 2.729967 29 H 2.973501 2.076366 1.094732 2.164844 3.377961 30 O 1.629654 2.481538 3.005513 4.303514 4.414568 31 H 2.182117 3.353284 3.959683 5.272846 5.336862 32 O 1.625320 2.486872 2.987844 4.399841 5.161412 33 H 2.179778 3.355936 3.947522 5.366429 6.081476 34 O 1.469129 2.606047 3.946750 4.982883 5.078997 6 7 8 9 10 6 C 0.000000 7 N 1.471949 0.000000 8 C 2.477572 1.356305 0.000000 9 C 3.724115 2.358472 1.362175 0.000000 10 C 4.159230 2.689994 2.377001 1.432130 0.000000 11 N 3.707497 2.391935 2.779001 2.430361 1.322611 12 C 2.464854 1.438577 2.444532 2.806970 2.331291 13 O 2.665308 2.286230 3.527545 4.028195 3.475748 14 N 5.518017 4.049532 3.621541 2.412127 1.359740 15 H 6.134835 4.669230 3.974886 2.631543 2.078470 16 H 6.034299 4.604266 4.412488 3.318375 2.038228 17 H 4.605996 3.344439 2.130751 1.083431 2.213094 18 H 2.624162 2.069930 1.084297 2.164375 3.399059 19 C 1.536720 2.525893 3.426753 4.601696 4.989131 20 C 2.386420 3.690126 4.377210 5.680816 6.287874 21 O 2.989029 4.442869 5.328859 6.640992 7.111306 22 H 3.435278 4.811445 5.826066 7.076791 7.394441 23 H 3.351954 4.505595 5.063114 6.311926 6.964160 24 H 2.175265 2.625951 3.211397 4.251635 4.717684 25 H 2.191832 3.030001 4.141643 5.178992 5.285273 26 H 1.090434 2.058338 3.236391 4.352319 4.539989 27 H 3.120840 4.347149 4.660914 6.008477 6.895820 28 H 3.296653 3.738793 3.493442 4.589835 5.659922 29 H 4.255289 5.110896 5.029725 6.225181 7.304775 30 O 5.184299 5.047466 4.093341 4.651113 6.010493 31 H 6.071857 5.800896 4.733521 5.066497 6.425597 32 O 6.238198 6.664231 6.044479 6.920569 8.251198 33 H 7.157598 7.500344 6.783778 7.551618 8.913508 34 O 6.288426 6.369247 5.440873 6.070115 7.490506 11 12 13 14 15 11 N 0.000000 12 C 1.365864 0.000000 13 O 2.298989 1.225555 0.000000 14 N 2.283580 3.550733 4.581579 0.000000 15 H 3.214739 4.397012 5.493735 1.006109 0.000000 16 H 2.445159 3.809549 4.652303 1.008797 1.742683 17 H 3.408591 3.890119 5.111619 2.699656 2.494199 18 H 3.859526 3.394130 4.355495 4.559493 4.764183 19 C 4.469759 3.239428 3.161540 6.309550 6.940064 20 C 5.873625 4.621449 4.523097 7.629650 8.182224 21 O 6.520594 5.177568 4.810154 8.465673 9.096382 22 H 6.672946 5.322093 4.765272 8.725145 9.421264 23 H 6.608285 5.419328 5.331756 8.269380 8.780607 24 H 4.384268 3.371430 3.543053 5.969645 6.522448 25 H 4.523157 3.269595 2.808420 6.554176 7.292018 26 H 3.853704 2.543355 2.363849 5.859297 6.567414 27 H 6.724454 5.564580 5.705306 8.220012 8.626169 28 H 5.841003 5.025243 5.557725 6.843194 7.081663 29 H 7.387324 6.413405 6.755315 8.532388 8.781381 30 O 6.706628 6.339151 7.220562 6.872252 6.735812 31 H 7.252139 7.029971 7.976907 7.134550 6.867941 32 O 8.728829 8.057519 8.698409 9.262566 9.219604 33 H 9.479980 8.886066 9.577468 9.846917 9.720921 34 O 8.198717 7.761523 8.616802 8.343960 8.140142 16 17 18 19 20 16 H 0.000000 17 H 3.702309 0.000000 18 H 5.412738 2.523859 0.000000 19 C 6.782246 5.449490 3.500312 0.000000 20 C 8.175838 6.399740 4.091249 1.533470 0.000000 21 O 8.924339 7.433217 5.113698 2.456737 1.420904 22 H 9.098417 7.934246 5.745819 2.637850 1.954219 23 H 8.833219 6.957578 4.714020 2.200827 1.100977 24 H 6.498141 5.007168 3.283413 1.095890 2.178670 25 H 6.877028 6.117982 4.414434 1.093478 2.212976 26 H 6.244570 5.297861 3.506059 2.173264 2.880010 27 H 8.893343 6.524612 4.005094 3.291758 2.179940 28 H 7.630323 4.891701 2.784032 2.970122 2.772800 29 H 9.310305 6.511390 4.212558 3.819427 2.834969 30 O 7.823895 4.351374 3.204609 5.313414 5.289188 31 H 8.107769 4.578626 3.917469 6.215661 6.245019 32 O 10.183461 6.776285 5.031710 6.120870 5.416664 33 H 10.792667 7.292618 5.770908 7.050598 6.377177 34 O 9.320519 5.683253 4.390026 6.779899 6.381918 21 22 23 24 25 21 O 0.000000 22 H 0.970480 0.000000 23 H 2.088798 2.367178 0.000000 24 H 3.382506 3.544452 2.432037 0.000000 25 H 2.666336 2.454993 2.747929 1.772452 0.000000 26 H 2.965292 3.304497 3.932228 3.040242 2.390816 27 H 2.416549 3.376567 2.780008 3.859331 4.134408 28 H 4.118163 4.720793 2.748077 2.506932 4.008021 29 H 3.847674 4.547553 2.535644 3.711511 4.778880 30 O 6.555924 7.242143 5.298441 4.717120 6.350258 31 H 7.523701 8.198976 6.215726 5.555715 7.230013 32 O 6.447235 7.201669 5.162004 5.766741 7.161837 33 H 7.410949 8.158033 6.083784 6.640390 8.089067 34 O 7.314880 8.189289 6.559649 6.537437 7.871779 26 27 28 29 30 26 H 0.000000 27 H 3.502471 0.000000 28 H 4.325286 3.072599 0.000000 29 H 5.078813 2.477865 1.787841 0.000000 30 O 6.215145 4.933959 2.577874 3.501765 0.000000 31 H 7.102594 5.880407 3.507317 4.373850 0.970679 32 O 7.155219 4.570094 3.276029 2.675702 2.595525 33 H 8.087907 5.514472 4.153030 3.617921 3.007027 34 O 7.107237 5.084277 4.241639 4.295472 2.611881 31 32 33 34 31 H 0.000000 32 O 2.989539 0.000000 33 H 3.100638 0.970684 0.000000 34 O 2.756096 2.614023 2.750618 0.000000 Stoichiometry C9H14N3O7P Framework group C1[X(C9H14N3O7P)] Deg. of freedom 96 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 3.416750 -1.217140 -0.103522 2 8 0 2.511413 0.007748 -0.554370 3 6 0 1.987138 0.978250 0.375617 4 6 0 1.042419 1.896566 -0.390427 5 8 0 0.002234 1.142215 -1.021453 6 6 0 -1.257058 1.409792 -0.418711 7 7 0 -1.984917 0.143435 -0.236509 8 6 0 -1.356649 -1.058563 -0.229848 9 6 0 -2.069507 -2.206980 -0.061054 10 6 0 -3.487734 -2.065239 0.078720 11 7 0 -4.113730 -0.900152 0.080403 12 6 0 -3.406671 0.261011 -0.051322 13 8 0 -3.888604 1.386496 0.003533 14 7 0 -4.261677 -3.175015 0.213997 15 1 0 -3.874139 -4.103463 0.206672 16 1 0 -5.259866 -3.049943 0.289146 17 1 0 -1.577546 -3.172174 -0.075091 18 1 0 -0.286937 -1.028421 -0.404508 19 6 0 -0.952873 2.154567 0.890599 20 6 0 0.338860 2.902850 0.539843 21 8 0 0.097518 4.068043 -0.236717 22 1 0 -0.449893 4.673098 0.288717 23 1 0 0.941290 3.136067 1.431379 24 1 0 -0.780468 1.440098 1.703487 25 1 0 -1.776198 2.811466 1.184391 26 1 0 -1.880980 2.022559 -1.070082 27 1 0 1.597199 2.421069 -1.173809 28 1 0 1.461977 0.449595 1.179034 29 1 0 2.817591 1.551774 0.799712 30 8 0 2.449902 -1.924805 1.001099 31 1 0 2.785319 -2.797418 1.262366 32 8 0 4.578664 -0.461953 0.745778 33 1 0 5.326517 -1.051411 0.934145 34 8 0 3.898827 -2.112394 -1.163930 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4166712 0.1956142 0.1408388 Standard basis: 6-31G(d) (6D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 332 symmetry adapted basis functions of A symmetry. 332 basis functions, 640 primitive gaussians, 332 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1841.3763007619 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 332 RedAO= T EigKep= 1.14D-03 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-13362/484748/Gau-9705.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000034 0.001056 0.001488 Ang= -0.21 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) = -1383.63090838 A.U. after 13 cycles NFock= 13 Conv=0.36D-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 0.004588248 -0.000505484 0.001637043 2 8 -0.001619197 0.000405148 0.000383617 3 6 -0.000197905 -0.001142062 -0.001000654 4 6 0.001413330 0.000908172 0.000126809 5 8 0.000763591 -0.001539419 0.000450742 6 6 0.000928095 -0.001221704 -0.000876369 7 7 0.000651090 0.001581102 0.002004703 8 6 -0.001697340 -0.000855922 0.001138885 9 6 -0.000753872 0.002520517 -0.001333243 10 6 -0.000268596 -0.001529783 0.000314623 11 7 -0.000567263 0.000771266 0.000551846 12 6 0.002357062 -0.001563981 -0.004133820 13 8 -0.000524574 0.001041035 0.001559066 14 7 0.000825118 0.000648020 0.000346482 15 1 -0.000311651 -0.000180316 -0.000144123 16 1 -0.000143658 -0.000393815 -0.000102983 17 1 0.000189548 -0.000481558 0.000070054 18 1 0.000630555 -0.001274311 -0.000977733 19 6 -0.000437713 0.000264954 0.001572151 20 6 -0.000420560 -0.001125260 -0.000922185 21 8 0.000451856 0.001141867 0.000330388 22 1 -0.000279955 -0.000471852 -0.000204919 23 1 -0.000345232 0.000517011 0.000104198 24 1 -0.000003141 -0.000122275 -0.000352712 25 1 -0.000483315 -0.000100415 -0.000621705 26 1 -0.001719904 0.001108284 0.000658771 27 1 0.000078429 0.000260133 0.000287445 28 1 0.000301335 0.000718658 0.000466047 29 1 0.000184887 0.000292351 0.000104583 30 8 0.001849989 0.002225559 0.000604268 31 1 -0.001640740 -0.001310571 0.000347648 32 8 0.002814452 -0.001875437 0.000074155 33 1 -0.002010393 0.001408407 0.000445879 34 8 -0.004602577 -0.000118317 -0.002908958 ------------------------------------------------------------------- Cartesian Forces: Max 0.004602577 RMS 0.001294175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005410244 RMS 0.000662576 Search for a local minimum. Step number 4 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -1.71D-03 DEPred=-1.39D-03 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 3.63D-01 DXNew= 1.4270D+00 1.0878D+00 Trust test= 1.23D+00 RLast= 3.63D-01 DXMaxT set to 1.09D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00469 0.00590 0.00718 0.00910 0.01343 Eigenvalues --- 0.01404 0.01434 0.01563 0.01668 0.01857 Eigenvalues --- 0.01887 0.02009 0.02014 0.02042 0.02414 Eigenvalues --- 0.02538 0.02579 0.03171 0.03187 0.03196 Eigenvalues --- 0.03701 0.04469 0.05212 0.05392 0.05483 Eigenvalues --- 0.05633 0.05814 0.05882 0.06114 0.06775 Eigenvalues --- 0.07207 0.07672 0.08177 0.08856 0.11320 Eigenvalues --- 0.11777 0.13153 0.13475 0.13786 0.15057 Eigenvalues --- 0.15422 0.15965 0.15991 0.16000 0.16000 Eigenvalues --- 0.16002 0.16029 0.16455 0.16944 0.18164 Eigenvalues --- 0.20723 0.21207 0.21678 0.22097 0.22516 Eigenvalues --- 0.23778 0.24758 0.24988 0.24997 0.25027 Eigenvalues --- 0.26599 0.29327 0.29589 0.30053 0.30537 Eigenvalues --- 0.32685 0.34074 0.34098 0.34174 0.34241 Eigenvalues --- 0.34312 0.34374 0.34556 0.35778 0.36523 Eigenvalues --- 0.37938 0.38778 0.40776 0.41741 0.42852 Eigenvalues --- 0.42973 0.45215 0.45259 0.45837 0.46924 Eigenvalues --- 0.48043 0.48194 0.48564 0.50500 0.51208 Eigenvalues --- 0.52375 0.53141 0.57000 0.63105 0.76028 Eigenvalues --- 0.90046 RFO step: Lambda=-1.25764004D-03 EMin= 4.68545926D-03 Quartic linear search produced a step of 0.51820. Iteration 1 RMS(Cart)= 0.06621113 RMS(Int)= 0.00187091 Iteration 2 RMS(Cart)= 0.00317791 RMS(Int)= 0.00016854 Iteration 3 RMS(Cart)= 0.00000649 RMS(Int)= 0.00016849 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016849 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.00178 -0.00022 -0.00409 -0.00288 -0.00697 2.99481 R2 3.07960 -0.00077 0.00533 -0.00076 0.00457 3.08417 R3 3.07141 -0.00007 0.00421 0.00082 0.00503 3.07643 R4 2.77625 0.00541 -0.00018 0.00746 0.00728 2.78353 R5 2.72646 0.00021 -0.00002 0.00207 0.00204 2.72850 R6 2.87997 -0.00021 -0.00094 -0.00122 -0.00215 2.87781 R7 2.07074 -0.00047 0.00011 -0.00146 -0.00135 2.06939 R8 2.06874 0.00032 -0.00175 0.00102 -0.00073 2.06801 R9 2.70516 0.00122 -0.00585 0.00196 -0.00393 2.70124 R10 2.91104 -0.00104 0.00543 -0.00190 0.00348 2.91452 R11 2.06713 0.00023 0.00044 0.00070 0.00115 2.06828 R12 2.68628 -0.00101 -0.00558 -0.00564 -0.01120 2.67508 R13 2.78158 0.00001 0.00713 0.00089 0.00802 2.78960 R14 2.90398 -0.00053 -0.00294 -0.00221 -0.00510 2.89888 R15 2.06062 0.00108 0.00078 0.00375 0.00453 2.06515 R16 2.56305 0.00129 -0.00574 0.00014 -0.00558 2.55747 R17 2.71852 -0.00071 0.00815 0.00103 0.00926 2.72778 R18 2.57414 -0.00054 0.00416 0.00090 0.00498 2.57912 R19 2.04902 -0.00075 -0.00042 -0.00137 -0.00179 2.04724 R20 2.70633 0.00106 -0.00469 0.00038 -0.00441 2.70193 R21 2.04739 -0.00005 -0.00007 -0.00011 -0.00017 2.04721 R22 2.49937 0.00003 0.00744 0.00209 0.00951 2.50888 R23 2.56954 -0.00012 0.00436 -0.00105 0.00330 2.57284 R24 2.58111 -0.00053 -0.00642 -0.00383 -0.01017 2.57094 R25 2.31596 0.00146 0.00034 0.00211 0.00246 2.31842 R26 1.90127 0.00027 0.00086 0.00037 0.00123 1.90250 R27 1.90635 0.00019 0.00061 0.00029 0.00089 1.90724 R28 2.89784 0.00001 -0.00094 0.00004 -0.00090 2.89694 R29 2.07093 0.00032 -0.00114 0.00124 0.00010 2.07104 R30 2.06637 -0.00073 -0.00010 -0.00293 -0.00303 2.06334 R31 2.68512 0.00031 -0.00613 0.00032 -0.00581 2.67931 R32 2.08054 -0.00003 -0.00039 0.00020 -0.00020 2.08035 R33 1.83394 -0.00029 0.00086 -0.00069 0.00017 1.83411 R34 1.83432 0.00006 0.00288 -0.00014 0.00275 1.83706 R35 1.83433 0.00011 0.00289 0.00000 0.00289 1.83722 A1 1.76104 -0.00050 0.00631 -0.00493 0.00138 1.76242 A2 1.76957 -0.00019 0.00508 -0.00233 0.00275 1.77232 A3 2.03986 -0.00006 0.00583 0.00063 0.00648 2.04634 A4 1.84596 0.00001 -0.00330 0.00131 -0.00208 1.84388 A5 2.00348 0.00041 -0.00589 0.00254 -0.00345 2.00003 A6 2.01056 0.00020 -0.00600 0.00169 -0.00441 2.00615 A7 2.14463 -0.00132 0.00503 -0.00388 0.00115 2.14578 A8 1.88239 -0.00035 -0.00003 -0.00136 -0.00140 1.88099 A9 1.89888 0.00066 -0.00293 0.00805 0.00512 1.90400 A10 1.90335 0.00003 -0.00650 -0.00036 -0.00687 1.89648 A11 1.94137 -0.00028 0.00410 -0.00353 0.00056 1.94193 A12 1.92761 0.00010 0.00058 -0.00071 -0.00016 1.92744 A13 1.90951 -0.00015 0.00447 -0.00187 0.00257 1.91208 A14 1.93315 -0.00034 -0.00409 -0.00266 -0.00666 1.92649 A15 1.95324 0.00042 0.00111 0.00282 0.00399 1.95723 A16 1.91188 -0.00004 0.00250 0.00047 0.00295 1.91483 A17 1.85310 -0.00010 0.00040 0.00127 0.00152 1.85461 A18 1.88127 0.00029 0.00587 0.00306 0.00897 1.89024 A19 1.92932 -0.00024 -0.00577 -0.00499 -0.01073 1.91859 A20 1.93650 0.00009 0.00183 0.00195 0.00352 1.94002 A21 1.90561 0.00035 0.00373 -0.00461 -0.00084 1.90477 A22 1.85161 -0.00015 0.00142 -0.00086 0.00051 1.85212 A23 1.93839 -0.00055 0.00043 -0.00803 -0.00762 1.93077 A24 1.99257 -0.00034 -0.00602 -0.00346 -0.00950 1.98307 A25 1.84883 0.00046 0.00179 0.01041 0.01219 1.86102 A26 1.92822 0.00021 -0.00125 0.00587 0.00466 1.93288 A27 2.13412 0.00129 0.00475 0.00552 0.01018 2.14430 A28 2.02008 -0.00007 -0.00664 -0.00115 -0.00787 2.01221 A29 2.12893 -0.00121 0.00187 -0.00441 -0.00248 2.12645 A30 2.10059 0.00074 -0.00252 0.00244 -0.00021 2.10038 A31 2.01702 0.00103 -0.00246 0.00662 0.00414 2.02116 A32 2.16480 -0.00175 0.00506 -0.00842 -0.00338 2.16142 A33 2.03409 -0.00016 0.00183 -0.00081 0.00084 2.03493 A34 2.10812 0.00060 -0.00474 0.00298 -0.00168 2.10644 A35 2.14017 -0.00043 0.00279 -0.00211 0.00077 2.14094 A36 2.16038 -0.00054 0.00001 -0.00129 -0.00140 2.15899 A37 2.08586 0.00026 0.00532 0.00259 0.00795 2.09381 A38 2.03693 0.00028 -0.00534 -0.00126 -0.00655 2.03038 A39 2.09872 0.00016 -0.00101 -0.00034 -0.00123 2.09750 A40 2.04266 0.00100 -0.00053 0.00284 0.00139 2.04405 A41 2.05947 -0.00143 -0.00550 -0.00604 -0.01270 2.04677 A42 2.18076 0.00046 0.00591 0.00534 0.01003 2.19079 A43 2.13318 -0.00010 0.00175 -0.00074 0.00083 2.13401 A44 2.05943 0.00039 -0.00526 0.00085 -0.00458 2.05485 A45 2.08988 -0.00030 0.00323 -0.00082 0.00223 2.09212 A46 1.78068 0.00049 -0.00086 0.00343 0.00249 1.78318 A47 1.92534 -0.00033 -0.00429 -0.00513 -0.00946 1.91588 A48 1.95091 -0.00019 0.00313 -0.00099 0.00211 1.95303 A49 1.93401 -0.00005 -0.00403 -0.00183 -0.00592 1.92809 A50 1.98511 -0.00004 0.00392 0.00426 0.00819 1.99330 A51 1.88685 0.00011 0.00172 0.00003 0.00178 1.88863 A52 1.77634 -0.00013 0.00058 0.00047 0.00088 1.77722 A53 1.85794 0.00011 0.00009 -0.00087 -0.00074 1.85720 A54 1.95787 -0.00005 0.00167 -0.00288 -0.00115 1.95671 A55 1.96285 0.00006 -0.00203 0.00358 0.00162 1.96447 A56 1.95958 0.00035 -0.00207 0.00332 0.00129 1.96087 A57 1.94099 -0.00034 0.00178 -0.00354 -0.00180 1.93919 A58 1.88722 -0.00037 0.00296 -0.00190 0.00106 1.88828 A59 1.94744 -0.00016 -0.00844 -0.00695 -0.01539 1.93206 A60 1.94983 -0.00007 -0.00858 -0.00612 -0.01470 1.93513 D1 0.97460 0.00020 0.00762 0.01355 0.02116 0.99577 D2 -0.92302 0.00038 0.00805 0.01417 0.02222 -0.90080 D3 -3.12357 0.00030 0.00827 0.01342 0.02170 -3.10188 D4 2.95333 -0.00115 -0.02912 -0.05477 -0.08390 2.86943 D5 -1.49260 -0.00152 -0.02238 -0.05861 -0.08104 -1.57364 D6 0.74398 -0.00095 -0.03752 -0.05349 -0.09095 0.65303 D7 -2.92464 0.00124 0.03395 0.06306 0.09702 -2.82762 D8 1.52752 0.00185 0.02632 0.06880 0.09518 1.62270 D9 -0.70484 0.00115 0.04147 0.06315 0.10455 -0.60028 D10 -3.02740 0.00042 0.01956 0.03582 0.05539 -2.97201 D11 -0.91962 0.00026 0.02279 0.03541 0.05820 -0.86142 D12 1.16201 0.00049 0.02262 0.03767 0.06028 1.22228 D13 0.99686 0.00026 -0.01201 0.01152 -0.00043 0.99643 D14 3.06103 0.00018 -0.01349 0.01318 -0.00036 3.06067 D15 -1.07603 0.00013 -0.01832 0.00908 -0.00924 -1.08527 D16 -1.08410 -0.00016 -0.01082 0.00460 -0.00615 -1.09025 D17 0.98007 -0.00025 -0.01230 0.00627 -0.00608 0.97399 D18 3.12620 -0.00029 -0.01713 0.00216 -0.01496 3.11124 D19 3.07527 0.00014 -0.01958 0.00985 -0.00968 3.06559 D20 -1.14375 0.00006 -0.02106 0.01152 -0.00961 -1.15336 D21 1.00238 0.00002 -0.02589 0.00741 -0.01849 0.98389 D22 1.94929 0.00028 0.01522 0.01531 0.03055 1.97984 D23 -0.17482 0.00003 0.01598 0.01262 0.02860 -0.14622 D24 -2.24258 0.00021 0.01953 0.01622 0.03579 -2.20679 D25 -1.61155 -0.00009 -0.00831 -0.01283 -0.02111 -1.63266 D26 2.61322 -0.00015 -0.00635 -0.01668 -0.02302 2.59020 D27 0.48647 0.00023 -0.00960 -0.01000 -0.01962 0.46685 D28 0.49967 -0.00033 -0.01241 -0.01362 -0.02598 0.47370 D29 -1.55875 -0.00039 -0.01045 -0.01748 -0.02788 -1.58663 D30 2.59769 -0.00001 -0.01371 -0.01080 -0.02448 2.57321 D31 2.53543 -0.00016 -0.00818 -0.01184 -0.02002 2.51541 D32 0.47701 -0.00022 -0.00622 -0.01570 -0.02193 0.45508 D33 -1.64974 0.00016 -0.00947 -0.00902 -0.01853 -1.66826 D34 -2.38370 0.00042 -0.00878 0.00032 -0.00850 -2.39221 D35 -0.22878 0.00012 -0.01303 -0.00703 -0.02011 -0.24889 D36 1.86708 -0.00004 -0.01343 -0.00493 -0.01841 1.84866 D37 0.34839 -0.00064 -0.05228 -0.06595 -0.11823 0.23016 D38 -2.80418 -0.00069 -0.05902 -0.07057 -0.12963 -2.93381 D39 -1.72048 -0.00047 -0.05286 -0.05942 -0.11226 -1.83274 D40 1.41014 -0.00052 -0.05960 -0.06405 -0.12366 1.28648 D41 2.43702 -0.00084 -0.04884 -0.07201 -0.12082 2.31621 D42 -0.71555 -0.00090 -0.05558 -0.07663 -0.13222 -0.84776 D43 0.53360 -0.00019 0.00490 -0.00120 0.00363 0.53723 D44 -1.52219 -0.00025 0.01192 0.00132 0.01320 -1.50899 D45 2.66104 -0.00004 0.01057 0.00542 0.01597 2.67701 D46 2.63292 -0.00007 0.00696 -0.00961 -0.00268 2.63024 D47 0.57714 -0.00012 0.01398 -0.00708 0.00689 0.58403 D48 -1.52282 0.00008 0.01263 -0.00298 0.00966 -1.51316 D49 -1.56887 0.00045 0.00423 0.00571 0.00992 -1.55896 D50 2.65853 0.00039 0.01125 0.00824 0.01949 2.67802 D51 0.55857 0.00060 0.00990 0.01234 0.02225 0.58082 D52 -3.13899 0.00011 -0.00428 0.01219 0.00764 -3.13135 D53 -0.03812 0.00041 -0.00218 0.02880 0.02649 -0.01163 D54 0.01426 0.00016 0.00287 0.01707 0.01980 0.03406 D55 3.11513 0.00046 0.00497 0.03368 0.03865 -3.12941 D56 3.10849 -0.00041 -0.00305 -0.03439 -0.03749 3.07100 D57 -0.05815 0.00067 -0.00959 0.05459 0.04456 -0.01360 D58 -0.04404 -0.00045 -0.00977 -0.03893 -0.04867 -0.09272 D59 3.07250 0.00063 -0.01631 0.05005 0.03337 3.10587 D60 0.01987 0.00010 0.00426 0.00820 0.01244 0.03231 D61 3.11932 0.00017 0.00102 0.00975 0.01081 3.13013 D62 -3.07739 -0.00030 0.00220 -0.01028 -0.00818 -3.08557 D63 0.02206 -0.00023 -0.00104 -0.00873 -0.00981 0.01225 D64 -0.02621 -0.00010 -0.00488 -0.01233 -0.01715 -0.04335 D65 3.11067 0.00004 -0.00742 -0.00265 -0.01006 3.10061 D66 -3.12482 -0.00020 -0.00141 -0.01404 -0.01542 -3.14023 D67 0.01206 -0.00006 -0.00395 -0.00436 -0.00833 0.00373 D68 -0.00422 -0.00018 -0.00221 -0.01036 -0.01271 -0.01693 D69 -3.14122 -0.00032 0.00026 -0.01980 -0.01960 3.12237 D70 -0.01559 -0.00027 -0.00449 -0.01771 -0.02216 -0.03775 D71 -3.11709 0.00004 0.00641 0.00277 0.00920 -3.10789 D72 3.12162 -0.00014 -0.00685 -0.00870 -0.01558 3.10605 D73 0.02012 0.00017 0.00404 0.01178 0.01578 0.03591 D74 0.03789 0.00047 0.00912 0.03462 0.04376 0.08165 D75 -3.07672 -0.00067 0.01626 -0.06104 -0.04547 -3.12219 D76 -0.61282 0.00013 0.00548 0.00837 0.01389 -0.59893 D77 1.36868 0.00021 0.00508 0.00907 0.01418 1.38285 D78 -2.70964 0.00009 0.00415 0.00990 0.01411 -2.69552 D79 1.43675 -0.00001 -0.00175 0.00349 0.00175 1.43850 D80 -2.86494 0.00007 -0.00215 0.00419 0.00203 -2.86291 D81 -0.66007 -0.00005 -0.00308 0.00502 0.00197 -0.65810 D82 -2.71659 0.00007 0.00030 0.00522 0.00551 -2.71108 D83 -0.73509 0.00015 -0.00010 0.00593 0.00580 -0.72929 D84 1.46978 0.00003 -0.00102 0.00676 0.00573 1.47551 D85 3.01128 -0.00023 -0.01764 -0.02347 -0.04119 2.97009 D86 1.08038 -0.00017 -0.01742 -0.02523 -0.04259 1.03779 D87 -1.13447 -0.00042 -0.01448 -0.02968 -0.04415 -1.17862 Item Value Threshold Converged? Maximum Force 0.005410 0.000450 NO RMS Force 0.000663 0.000300 NO Maximum Displacement 0.280728 0.001800 NO RMS Displacement 0.066297 0.001200 NO Predicted change in Energy=-9.976119D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.143740 0.120543 -0.043886 2 8 0 0.156764 0.168814 1.540111 3 6 0 1.373597 0.247848 2.313292 4 6 0 1.009923 0.030087 3.775983 5 8 0 0.343599 -1.223607 3.941940 6 6 0 1.129678 -2.123394 4.701125 7 7 0 1.072621 -3.460365 4.077912 8 6 0 0.585821 -3.669888 2.832645 9 6 0 0.546239 -4.930410 2.310894 10 6 0 1.000751 -5.988474 3.158384 11 7 0 1.490769 -5.797068 4.377353 12 6 0 1.601633 -4.537675 4.879896 13 8 0 2.056505 -4.247317 5.981695 14 7 0 0.946300 -7.277992 2.724991 15 1 0 0.563492 -7.527875 1.828004 16 1 0 1.248019 -8.000624 3.361695 17 1 0 0.147974 -5.105948 1.318827 18 1 0 0.224108 -2.790470 2.313573 19 6 0 2.541377 -1.524593 4.743232 20 6 0 2.255917 -0.019592 4.683571 21 8 0 1.859065 0.508832 5.937968 22 1 0 2.573656 0.347260 6.574570 23 1 0 3.098516 0.549920 4.262140 24 1 0 3.105667 -1.843029 3.859337 25 1 0 3.091655 -1.841046 5.631622 26 1 0 0.724686 -2.231270 5.710394 27 1 0 0.335828 0.824600 4.111012 28 1 0 2.072898 -0.517132 1.959778 29 1 0 1.813999 1.239747 2.172666 30 8 0 1.073136 -1.191803 -0.322519 31 1 0 0.965868 -1.500713 -1.238002 32 8 0 1.073276 1.404021 -0.416663 33 1 0 0.935406 1.675073 -1.340094 34 8 0 -1.171276 0.092401 -0.706921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.584786 0.000000 3 C 2.661774 1.443861 0.000000 4 C 3.917889 2.397133 1.522874 0.000000 5 O 4.211114 2.782539 2.424576 1.429433 0.000000 6 C 5.340642 4.024027 3.374024 2.346851 1.415592 7 N 5.538496 4.522186 4.117683 3.504047 2.356491 8 C 4.778831 4.073127 4.029761 3.841818 2.696942 9 C 5.587407 5.171836 5.243938 5.193075 4.054845 10 C 6.950474 6.422097 6.304357 6.050173 4.873374 11 N 7.508659 6.739530 6.388669 5.877805 4.735202 12 C 6.933114 5.949189 5.435135 4.736369 3.666805 13 O 7.684042 6.545143 5.842094 4.925108 4.029575 14 N 7.940346 7.581703 7.549195 7.383539 6.204820 15 H 7.885331 7.712803 7.832856 7.817717 6.652884 16 H 8.875290 8.440896 8.315781 8.044914 6.861678 17 H 5.401223 5.279409 5.581598 5.758422 4.689516 18 H 3.746741 3.059435 3.248492 3.272871 2.262944 19 C 5.601039 4.337510 3.226433 2.387038 2.358578 20 C 5.179746 3.784610 2.543273 1.542298 2.378367 21 O 6.235036 4.728063 3.666343 2.371585 3.046656 22 H 7.054065 5.587394 4.428150 3.221482 3.790978 23 H 5.239936 4.025989 2.620039 2.206535 3.292035 24 H 5.278615 4.257036 3.124435 2.812056 2.831878 25 H 6.689501 5.421585 4.280948 3.358295 3.284520 26 H 6.243417 4.845017 4.255281 2.989488 2.070759 27 H 4.218503 2.659257 2.154392 1.094486 2.055188 28 H 2.853585 2.078030 1.095074 2.174388 2.723701 29 H 2.992572 2.072064 1.094346 2.163433 3.370537 30 O 1.632073 2.482017 3.018339 4.277234 4.326528 31 H 2.174920 3.340641 3.979371 5.242646 5.224538 32 O 1.627979 2.488914 2.979862 4.412481 5.141427 33 H 2.173351 3.342257 3.946671 5.374549 6.054128 34 O 1.472982 2.611261 3.952496 4.985774 5.063460 6 7 8 9 10 6 C 0.000000 7 N 1.476192 0.000000 8 C 2.485688 1.353352 0.000000 9 C 3.732687 2.358063 1.364810 0.000000 10 C 4.163595 2.691102 2.377838 1.429798 0.000000 11 N 3.705550 2.392633 2.780278 2.431766 1.327644 12 C 2.466466 1.443478 2.444619 2.804972 2.330125 13 O 2.647625 2.282918 3.523188 4.027692 3.480995 14 N 5.523460 4.052237 3.627664 2.417160 1.361488 15 H 6.146853 4.676102 3.986711 2.642026 2.081072 16 H 6.029089 4.599748 4.412899 3.320074 2.037455 17 H 4.615118 3.342972 2.132046 1.083339 2.211346 18 H 2.639214 2.069208 1.083351 2.164052 3.397663 19 C 1.534023 2.519347 3.475174 4.636425 4.981115 20 C 2.386358 3.688623 4.420386 5.715657 6.287225 21 O 2.998399 4.453407 5.359653 6.668174 7.118833 22 H 3.420379 4.794206 5.838747 7.081183 7.367895 23 H 3.348976 4.496730 5.115063 6.352598 6.954819 24 H 2.166044 2.607073 3.277367 4.298869 4.701779 25 H 2.189726 3.018727 4.178294 5.201015 5.262124 26 H 1.092830 2.072856 3.220301 4.344399 4.550335 27 H 3.109518 4.347975 4.679438 6.033643 6.911412 28 H 3.314321 3.761604 3.593489 4.683055 5.702784 29 H 4.262877 5.125491 5.103774 6.300569 7.340313 30 O 5.109605 4.950774 4.041465 4.603224 5.927055 31 H 5.973926 5.666619 4.628166 4.953137 6.282470 32 O 6.215915 6.622949 6.044846 6.916817 8.211894 33 H 7.138797 7.466347 6.789887 7.557353 8.886537 34 O 6.281011 6.368033 5.456256 6.106201 7.525645 11 12 13 14 15 11 N 0.000000 12 C 1.360482 0.000000 13 O 2.301239 1.226857 0.000000 14 N 2.284706 3.547170 4.585157 0.000000 15 H 3.217874 4.396939 5.499481 1.006762 0.000000 16 H 2.438472 3.797630 4.648157 1.009269 1.744786 17 H 3.411059 3.888093 5.110976 2.707840 2.509511 18 H 3.860473 3.396515 4.351460 4.563845 4.774303 19 C 4.414939 3.159186 3.030201 6.302314 6.960601 20 C 5.835962 4.569432 4.427026 7.631219 8.209316 21 O 6.506577 5.162656 4.760447 8.472956 9.119154 22 H 6.614618 5.261115 4.661447 8.695516 9.412140 23 H 6.548465 5.339092 5.201552 8.262631 8.809207 24 H 4.302402 3.250350 3.374277 5.957216 6.550300 25 H 4.448162 3.171288 2.642770 6.527744 7.293774 26 H 3.883143 2.603510 2.431418 5.867805 6.569091 27 H 6.726910 5.563042 5.673141 8.242920 8.661859 28 H 5.836204 4.991387 5.485469 6.896666 7.172600 29 H 7.381185 6.383792 6.683965 8.579618 8.863056 30 O 6.593306 6.208002 7.074341 6.807724 6.710461 31 H 7.089880 6.859738 7.801112 7.005901 6.774140 32 O 8.660980 7.977246 8.593215 9.233821 9.223728 33 H 9.424995 8.816483 9.483679 9.832721 9.740093 34 O 8.223270 7.767828 8.601704 8.401478 8.216073 16 17 18 19 20 16 H 0.000000 17 H 3.709793 0.000000 18 H 5.412270 2.521261 0.000000 19 C 6.746881 5.502820 3.588234 0.000000 20 C 8.152306 6.452592 4.174075 1.532996 0.000000 21 O 8.911869 7.469273 5.166693 2.455150 1.417828 22 H 9.042513 7.952624 5.789802 2.618907 1.952285 23 H 8.794712 7.025499 4.818438 2.201241 1.100873 24 H 6.450929 5.084169 3.404470 1.095945 2.174020 25 H 6.818502 6.158331 4.487057 1.091872 2.216970 26 H 6.251057 5.280362 3.478745 2.176042 2.879333 27 H 8.903828 6.557666 4.038811 3.283726 2.174218 28 H 7.658228 5.017308 2.951484 2.997010 2.774903 29 H 9.333734 6.616081 4.334773 3.844277 2.843566 30 O 7.743647 4.344016 3.197744 5.284725 5.275792 31 H 7.967789 4.494890 3.850632 6.185302 6.238827 32 O 10.136759 6.800574 5.076320 6.112006 5.425652 33 H 10.762141 7.326128 5.813459 7.058602 6.395324 34 O 9.375696 5.732966 4.402434 6.789892 6.388708 21 22 23 24 25 21 O 0.000000 22 H 0.970571 0.000000 23 H 2.084785 2.379891 0.000000 24 H 3.377273 3.528865 2.426625 0.000000 25 H 2.671152 2.438474 2.755403 1.772341 0.000000 26 H 2.974351 3.288511 3.932878 3.040759 2.400214 27 H 2.399526 3.362267 2.780420 3.853777 4.124622 28 H 4.113918 4.721676 2.737035 2.536324 4.033987 29 H 3.835852 4.555257 2.547891 3.743899 4.805004 30 O 6.534794 7.224272 5.306116 4.695019 6.320422 31 H 7.505372 8.187567 6.245386 5.538844 7.199064 32 O 6.465304 7.228085 5.169360 5.740917 7.154444 33 H 7.428556 8.190778 6.109832 6.642376 8.100452 34 O 7.315116 8.192043 6.567497 6.548958 7.879589 26 27 28 29 30 26 H 0.000000 27 H 3.470962 0.000000 28 H 4.338555 3.073347 0.000000 29 H 5.074454 2.472756 1.788567 0.000000 30 O 6.131716 4.926023 2.581392 3.561918 0.000000 31 H 6.990857 5.866513 3.524024 4.456692 0.972132 32 O 7.132859 4.623786 3.215205 2.698200 2.597530 33 H 8.063082 5.549536 4.121748 3.647043 3.045227 34 O 7.083505 5.100976 4.243522 4.303522 2.614255 31 32 33 34 31 H 0.000000 32 O 3.020532 0.000000 33 H 3.177573 0.972215 0.000000 34 O 2.717985 2.615839 2.709958 0.000000 Stoichiometry C9H14N3O7P Framework group C1[X(C9H14N3O7P)] Deg. of freedom 96 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 3.399533 -1.226584 -0.076158 2 8 0 2.546520 0.024032 -0.545066 3 6 0 2.009096 0.997721 0.375716 4 6 0 1.059089 1.898444 -0.402314 5 8 0 0.034951 1.120741 -1.026492 6 6 0 -1.233643 1.401223 -0.464441 7 7 0 -1.965686 0.134785 -0.265971 8 6 0 -1.369535 -1.077762 -0.342751 9 6 0 -2.098682 -2.217228 -0.162005 10 6 0 -3.500448 -2.050801 0.065318 11 7 0 -4.097030 -0.868064 0.153986 12 6 0 -3.367796 0.275472 0.046959 13 8 0 -3.812978 1.415478 0.132840 14 7 0 -4.300876 -3.143050 0.206586 15 1 0 -3.947741 -4.082346 0.125429 16 1 0 -5.289601 -2.987209 0.336053 17 1 0 -1.629338 -3.191057 -0.232703 18 1 0 -0.310850 -1.069048 -0.572446 19 6 0 -0.962936 2.165316 0.837906 20 6 0 0.337127 2.909329 0.511779 21 8 0 0.117291 4.071029 -0.270757 22 1 0 -0.470559 4.663379 0.224785 23 1 0 0.922749 3.144009 1.413939 24 1 0 -0.803171 1.455729 1.657697 25 1 0 -1.796081 2.817174 1.108342 26 1 0 -1.833431 2.005015 -1.149983 27 1 0 1.611237 2.430109 -1.183572 28 1 0 1.487962 0.475761 1.185138 29 1 0 2.836539 1.582101 0.789760 30 8 0 2.358322 -1.943652 0.956003 31 1 0 2.635868 -2.855829 1.145584 32 8 0 4.528085 -0.518866 0.859696 33 1 0 5.287255 -1.111026 0.994641 34 8 0 3.930018 -2.113009 -1.126163 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4156558 0.1969145 0.1414714 Standard basis: 6-31G(d) (6D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 332 symmetry adapted basis functions of A symmetry. 332 basis functions, 640 primitive gaussians, 332 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1842.9827381884 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 332 RedAO= T EigKep= 1.15D-03 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-13362/484748/Gau-9705.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999994 -0.000128 0.001653 0.003183 Ang= -0.41 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) = -1383.63171850 A.U. after 12 cycles NFock= 12 Conv=0.96D-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 0.003493513 -0.000846038 -0.002847703 2 8 -0.001783151 0.000247236 0.002750174 3 6 -0.000839518 0.000129220 -0.001013955 4 6 0.003109072 0.001963858 0.000400444 5 8 -0.002175782 -0.001023597 -0.000402070 6 6 0.001166484 -0.002923392 -0.000110209 7 7 0.004280793 0.000845704 0.002783891 8 6 -0.000655430 -0.001528601 -0.000246556 9 6 -0.001441403 0.002839970 -0.000793824 10 6 0.002756158 -0.002703969 0.002694539 11 7 0.001246285 -0.001407761 -0.004260156 12 6 -0.009888383 0.002571743 0.001936545 13 8 0.003531469 -0.000617147 -0.000584677 14 7 0.000448739 0.002484428 0.000526163 15 1 -0.000399727 -0.000105254 0.000533350 16 1 -0.000232577 -0.000276083 -0.000572133 17 1 0.000084488 -0.000554842 0.000088270 18 1 0.000197524 -0.000419029 -0.000827283 19 6 0.000412768 0.001221919 0.000138195 20 6 -0.000514216 -0.001955568 -0.002488137 21 8 -0.000335952 0.001634703 0.002523902 22 1 -0.000259276 -0.000250631 -0.000359031 23 1 -0.000089985 0.000312503 -0.000131884 24 1 0.000451885 -0.000267432 -0.000055324 25 1 -0.000137784 0.000133440 -0.000251029 26 1 -0.000721205 -0.000147340 -0.000151147 27 1 -0.000529323 -0.000424076 -0.000273320 28 1 0.000240671 0.000223331 0.000308943 29 1 0.000751408 0.000258000 0.000066647 30 8 0.000028442 0.002970965 -0.000821050 31 1 -0.000942374 -0.000837972 0.001544115 32 8 0.000798518 -0.002785493 -0.001191831 33 1 -0.001211878 0.001143100 0.001689084 34 8 -0.000840251 0.000094103 -0.000602942 ------------------------------------------------------------------- Cartesian Forces: Max 0.009888383 RMS 0.001802265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003087538 RMS 0.000820988 Search for a local minimum. Step number 5 out of a maximum of 192 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 4 5 DE= -8.10D-04 DEPred=-9.98D-04 R= 8.12D-01 TightC=F SS= 1.41D+00 RLast= 4.36D-01 DXNew= 1.8294D+00 1.3070D+00 Trust test= 8.12D-01 RLast= 4.36D-01 DXMaxT set to 1.31D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00375 0.00476 0.00710 0.00900 0.01341 Eigenvalues --- 0.01417 0.01441 0.01568 0.01678 0.01875 Eigenvalues --- 0.01992 0.02014 0.02023 0.02212 0.02464 Eigenvalues --- 0.02564 0.03170 0.03182 0.03187 0.03693 Eigenvalues --- 0.04029 0.04522 0.05215 0.05359 0.05483 Eigenvalues --- 0.05593 0.05806 0.05947 0.06154 0.06801 Eigenvalues --- 0.07184 0.07675 0.08189 0.08971 0.11312 Eigenvalues --- 0.11796 0.13123 0.13463 0.13763 0.15034 Eigenvalues --- 0.15495 0.15875 0.15981 0.15991 0.16000 Eigenvalues --- 0.16001 0.16008 0.16425 0.16937 0.18213 Eigenvalues --- 0.20892 0.21203 0.21676 0.22100 0.22433 Eigenvalues --- 0.23703 0.24811 0.24960 0.24987 0.25004 Eigenvalues --- 0.27015 0.29367 0.29598 0.30066 0.30823 Eigenvalues --- 0.32586 0.34067 0.34102 0.34178 0.34244 Eigenvalues --- 0.34292 0.34370 0.34554 0.35778 0.36544 Eigenvalues --- 0.38220 0.38708 0.40824 0.41910 0.42870 Eigenvalues --- 0.43023 0.45215 0.45260 0.46039 0.46942 Eigenvalues --- 0.48041 0.48242 0.48490 0.50557 0.51208 Eigenvalues --- 0.52664 0.53359 0.56961 0.63695 0.75200 Eigenvalues --- 0.89965 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.59009548D-03. DidBck=F Rises=F RFO-DIIS coefs: 1.78198 -0.78198 Iteration 1 RMS(Cart)= 0.08527779 RMS(Int)= 0.00310090 Iteration 2 RMS(Cart)= 0.00436616 RMS(Int)= 0.00038079 Iteration 3 RMS(Cart)= 0.00001488 RMS(Int)= 0.00038064 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99481 0.00223 -0.00545 0.00439 -0.00106 2.99375 R2 3.08417 -0.00236 0.00357 -0.00472 -0.00114 3.08303 R3 3.07643 -0.00164 0.00393 -0.00304 0.00089 3.07732 R4 2.78353 0.00102 0.00569 0.00317 0.00886 2.79239 R5 2.72850 0.00011 0.00160 -0.00008 0.00151 2.73002 R6 2.87781 0.00013 -0.00169 0.00006 -0.00162 2.87619 R7 2.06939 -0.00010 -0.00105 -0.00054 -0.00159 2.06780 R8 2.06801 0.00053 -0.00057 0.00150 0.00093 2.06895 R9 2.70124 0.00220 -0.00307 0.00520 0.00209 2.70333 R10 2.91452 -0.00095 0.00272 -0.00387 -0.00122 2.91330 R11 2.06828 -0.00007 0.00090 -0.00005 0.00085 2.06913 R12 2.67508 0.00135 -0.00876 0.00257 -0.00616 2.66893 R13 2.78960 -0.00156 0.00627 -0.00485 0.00142 2.79102 R14 2.89888 0.00094 -0.00398 0.00186 -0.00206 2.89682 R15 2.06515 0.00014 0.00354 0.00106 0.00460 2.06975 R16 2.55747 0.00155 -0.00436 0.00333 -0.00099 2.55647 R17 2.72778 -0.00176 0.00724 -0.00332 0.00420 2.73197 R18 2.57912 -0.00149 0.00389 -0.00290 0.00077 2.57989 R19 2.04724 -0.00001 -0.00140 -0.00010 -0.00150 2.04574 R20 2.70193 0.00099 -0.00345 0.00363 -0.00008 2.70184 R21 2.04721 -0.00002 -0.00014 -0.00011 -0.00025 2.04697 R22 2.50888 -0.00309 0.00744 -0.00417 0.00322 2.51210 R23 2.57284 -0.00214 0.00258 -0.00359 -0.00100 2.57184 R24 2.57094 0.00168 -0.00795 0.00270 -0.00503 2.56591 R25 2.31842 0.00064 0.00192 0.00126 0.00319 2.32161 R26 1.90250 -0.00030 0.00096 -0.00029 0.00067 1.90317 R27 1.90724 -0.00023 0.00070 -0.00026 0.00044 1.90768 R28 2.89694 0.00010 -0.00070 -0.00081 -0.00150 2.89544 R29 2.07104 0.00035 0.00008 0.00117 0.00125 2.07229 R30 2.06334 -0.00031 -0.00237 -0.00126 -0.00363 2.05971 R31 2.67931 0.00260 -0.00454 0.00574 0.00120 2.68051 R32 2.08035 0.00014 -0.00015 0.00020 0.00004 2.08039 R33 1.83411 -0.00039 0.00013 -0.00067 -0.00054 1.83358 R34 1.83706 -0.00108 0.00215 -0.00159 0.00056 1.83762 R35 1.83722 -0.00111 0.00226 -0.00162 0.00064 1.83786 A1 1.76242 -0.00008 0.00108 -0.00062 0.00046 1.76288 A2 1.77232 0.00011 0.00215 0.00017 0.00232 1.77464 A3 2.04634 -0.00061 0.00507 -0.00371 0.00136 2.04771 A4 1.84388 -0.00004 -0.00162 0.00010 -0.00154 1.84234 A5 2.00003 0.00039 -0.00270 0.00252 -0.00019 1.99984 A6 2.00615 0.00020 -0.00345 0.00132 -0.00214 2.00401 A7 2.14578 -0.00129 0.00090 -0.00608 -0.00518 2.14060 A8 1.88099 -0.00018 -0.00109 0.00019 -0.00091 1.88008 A9 1.90400 0.00040 0.00400 0.00427 0.00828 1.91228 A10 1.89648 0.00021 -0.00537 0.00298 -0.00239 1.89409 A11 1.94193 -0.00040 0.00044 -0.00413 -0.00370 1.93823 A12 1.92744 0.00017 -0.00013 0.00043 0.00029 1.92773 A13 1.91208 -0.00019 0.00201 -0.00343 -0.00142 1.91066 A14 1.92649 0.00014 -0.00521 -0.00010 -0.00522 1.92127 A15 1.95723 0.00008 0.00312 0.00272 0.00590 1.96313 A16 1.91483 -0.00019 0.00231 -0.00116 0.00113 1.91596 A17 1.85461 -0.00002 0.00119 0.00029 0.00132 1.85594 A18 1.89024 -0.00023 0.00701 -0.00391 0.00313 1.89337 A19 1.91859 0.00021 -0.00839 0.00198 -0.00638 1.91221 A20 1.94002 -0.00034 0.00275 -0.00065 0.00187 1.94189 A21 1.90477 -0.00043 -0.00066 -0.00707 -0.00773 1.89704 A22 1.85212 -0.00045 0.00040 -0.00077 -0.00044 1.85168 A23 1.93077 -0.00004 -0.00596 -0.00415 -0.01008 1.92069 A24 1.98307 0.00114 -0.00743 0.00458 -0.00289 1.98018 A25 1.86102 -0.00047 0.00953 0.00133 0.01083 1.87185 A26 1.93288 0.00023 0.00364 0.00563 0.00927 1.94215 A27 2.14430 -0.00112 0.00796 -0.00569 0.00200 2.14630 A28 2.01221 0.00203 -0.00616 0.00893 0.00250 2.01472 A29 2.12645 -0.00091 -0.00194 -0.00281 -0.00432 2.12213 A30 2.10038 0.00058 -0.00016 0.00407 0.00374 2.10412 A31 2.02116 0.00056 0.00324 0.00451 0.00761 2.02877 A32 2.16142 -0.00113 -0.00264 -0.00836 -0.01113 2.15029 A33 2.03493 -0.00011 0.00066 -0.00004 0.00015 2.03508 A34 2.10644 0.00064 -0.00131 0.00462 0.00335 2.10979 A35 2.14094 -0.00050 0.00060 -0.00335 -0.00272 2.13822 A36 2.15899 -0.00006 -0.00109 -0.00073 -0.00195 2.15703 A37 2.09381 -0.00083 0.00622 -0.00279 0.00349 2.09730 A38 2.03038 0.00089 -0.00512 0.00353 -0.00154 2.02885 A39 2.09750 0.00041 -0.00096 0.00202 0.00160 2.09909 A40 2.04405 0.00026 0.00109 0.00493 0.00391 2.04796 A41 2.04677 0.00137 -0.00993 0.00785 -0.00522 2.04155 A42 2.19079 -0.00141 0.00785 -0.00317 0.00156 2.19235 A43 2.13401 -0.00026 0.00065 -0.00192 -0.00171 2.13230 A44 2.05485 0.00072 -0.00358 0.00422 0.00021 2.05507 A45 2.09212 -0.00049 0.00175 -0.00371 -0.00240 2.08972 A46 1.78318 0.00030 0.00195 0.00142 0.00329 1.78647 A47 1.91588 0.00010 -0.00740 0.00033 -0.00709 1.90879 A48 1.95303 -0.00020 0.00165 -0.00037 0.00125 1.95428 A49 1.92809 -0.00010 -0.00463 0.00050 -0.00414 1.92395 A50 1.99330 -0.00002 0.00641 0.00007 0.00647 1.99977 A51 1.88863 -0.00006 0.00139 -0.00174 -0.00033 1.88830 A52 1.77722 0.00049 0.00069 0.00237 0.00289 1.78011 A53 1.85720 0.00003 -0.00058 0.00128 0.00072 1.85792 A54 1.95671 -0.00038 -0.00090 -0.00259 -0.00344 1.95328 A55 1.96447 -0.00001 0.00127 0.00174 0.00307 1.96754 A56 1.96087 -0.00003 0.00101 0.00086 0.00191 1.96278 A57 1.93919 -0.00007 -0.00141 -0.00322 -0.00467 1.93452 A58 1.88828 -0.00042 0.00083 -0.00258 -0.00175 1.88653 A59 1.93206 0.00050 -0.01203 0.00288 -0.00915 1.92291 A60 1.93513 0.00043 -0.01150 0.00260 -0.00890 1.92623 D1 0.99577 0.00018 0.01655 0.00794 0.02449 1.02026 D2 -0.90080 0.00022 0.01738 0.00796 0.02534 -0.87545 D3 -3.10188 0.00025 0.01697 0.00846 0.02542 -3.07645 D4 2.86943 -0.00117 -0.06561 -0.03567 -0.10128 2.76815 D5 -1.57364 -0.00109 -0.06337 -0.03568 -0.09906 -1.67270 D6 0.65303 -0.00058 -0.07112 -0.03209 -0.10320 0.54982 D7 -2.82762 0.00136 0.07587 0.04371 0.11958 -2.70804 D8 1.62270 0.00142 0.07443 0.04428 0.11872 1.74142 D9 -0.60028 0.00080 0.08176 0.03996 0.12170 -0.47858 D10 -2.97201 0.00047 0.04331 0.02382 0.06714 -2.90487 D11 -0.86142 0.00012 0.04551 0.02143 0.06695 -0.79447 D12 1.22228 0.00026 0.04714 0.02153 0.06865 1.29094 D13 0.99643 -0.00007 -0.00034 0.01151 0.01123 1.00766 D14 3.06067 0.00004 -0.00029 0.01356 0.01320 3.07387 D15 -1.08527 0.00024 -0.00723 0.01712 0.00989 -1.07538 D16 -1.09025 -0.00022 -0.00481 0.00859 0.00385 -1.08640 D17 0.97399 -0.00010 -0.00475 0.01064 0.00582 0.97981 D18 3.11124 0.00009 -0.01170 0.01420 0.00251 3.11375 D19 3.06559 0.00018 -0.00757 0.01547 0.00797 3.07355 D20 -1.15336 0.00029 -0.00752 0.01752 0.00994 -1.14343 D21 0.98389 0.00048 -0.01446 0.02108 0.00662 0.99051 D22 1.97984 0.00009 0.02389 0.00497 0.02890 2.00874 D23 -0.14622 -0.00007 0.02236 0.00155 0.02394 -0.12229 D24 -2.20679 -0.00019 0.02798 0.00107 0.02910 -2.17769 D25 -1.63266 -0.00008 -0.01651 -0.00465 -0.02115 -1.65380 D26 2.59020 -0.00029 -0.01800 -0.00815 -0.02615 2.56405 D27 0.46685 -0.00000 -0.01534 -0.00347 -0.01884 0.44802 D28 0.47370 0.00012 -0.02031 -0.00301 -0.02326 0.45044 D29 -1.58663 -0.00009 -0.02181 -0.00650 -0.02826 -1.61489 D30 2.57321 0.00020 -0.01915 -0.00182 -0.02095 2.55226 D31 2.51541 -0.00005 -0.01565 -0.00645 -0.02209 2.49332 D32 0.45508 -0.00026 -0.01715 -0.00994 -0.02709 0.42799 D33 -1.66826 0.00003 -0.01449 -0.00526 -0.01978 -1.68804 D34 -2.39221 -0.00070 -0.00665 0.00011 -0.00654 -2.39875 D35 -0.24889 0.00016 -0.01572 0.00113 -0.01460 -0.26349 D36 1.84866 0.00015 -0.01440 0.00515 -0.00929 1.83937 D37 0.23016 -0.00011 -0.09245 -0.02530 -0.11772 0.11245 D38 -2.93381 0.00024 -0.10137 -0.00353 -0.10490 -3.03871 D39 -1.83274 0.00003 -0.08779 -0.02239 -0.11016 -1.94289 D40 1.28648 0.00038 -0.09670 -0.00062 -0.09734 1.18914 D41 2.31621 -0.00066 -0.09448 -0.03330 -0.12777 2.18843 D42 -0.84776 -0.00030 -0.10339 -0.01153 -0.11496 -0.96272 D43 0.53723 -0.00013 0.00284 -0.00321 -0.00042 0.53680 D44 -1.50899 -0.00021 0.01033 -0.00466 0.00565 -1.50334 D45 2.67701 -0.00007 0.01249 -0.00245 0.01001 2.68702 D46 2.63024 -0.00029 -0.00210 -0.00981 -0.01194 2.61830 D47 0.58403 -0.00037 0.00539 -0.01125 -0.00587 0.57816 D48 -1.51316 -0.00023 0.00755 -0.00905 -0.00150 -1.51466 D49 -1.55896 0.00007 0.00775 -0.00087 0.00687 -1.55209 D50 2.67802 -0.00002 0.01524 -0.00231 0.01294 2.69096 D51 0.58082 0.00012 0.01740 -0.00011 0.01731 0.59813 D52 -3.13135 -0.00024 0.00598 -0.00977 -0.00393 -3.13528 D53 -0.01163 -0.00001 0.02071 0.00113 0.02194 0.01031 D54 0.03406 -0.00065 0.01548 -0.03308 -0.01761 0.01645 D55 -3.12941 -0.00042 0.03022 -0.02219 0.00826 -3.12115 D56 3.07100 0.00161 -0.02931 0.06467 0.03538 3.10639 D57 -0.01360 -0.00228 0.03484 -0.10852 -0.07380 -0.08740 D58 -0.09272 0.00195 -0.03806 0.08616 0.04810 -0.04462 D59 3.10587 -0.00194 0.02610 -0.08704 -0.06109 3.04478 D60 0.03231 -0.00061 0.00973 -0.02537 -0.01560 0.01671 D61 3.13013 -0.00000 0.00845 0.00531 0.01381 -3.13924 D62 -3.08557 -0.00088 -0.00639 -0.03736 -0.04360 -3.12917 D63 0.01225 -0.00028 -0.00767 -0.00668 -0.01418 -0.00193 D64 -0.04335 0.00064 -0.01341 0.03306 0.01968 -0.02368 D65 3.10061 0.00041 -0.00787 0.02735 0.01944 3.12006 D66 -3.14023 -0.00001 -0.01206 0.00149 -0.01042 3.13253 D67 0.00373 -0.00024 -0.00651 -0.00421 -0.01066 -0.00692 D68 -0.01693 0.00069 -0.00994 0.02190 0.01181 -0.00512 D69 3.12237 0.00091 -0.01532 0.02741 0.01204 3.13441 D70 -0.03775 -0.00036 -0.01733 -0.01847 -0.03574 -0.07349 D71 -3.10789 0.00012 0.00719 0.00445 0.01165 -3.09623 D72 3.10605 -0.00057 -0.01218 -0.02376 -0.03596 3.07009 D73 0.03591 -0.00009 0.01234 -0.00084 0.01144 0.04735 D74 0.08165 -0.00185 0.03422 -0.07798 -0.04380 0.03785 D75 -3.12219 0.00251 -0.03556 0.11162 0.07567 -3.04652 D76 -0.59893 -0.00030 0.01086 0.00285 0.01376 -0.58516 D77 1.38285 0.00000 0.01109 0.00633 0.01745 1.40031 D78 -2.69552 -0.00013 0.01104 0.00409 0.01519 -2.68034 D79 1.43850 -0.00007 0.00137 0.00419 0.00557 1.44406 D80 -2.86291 0.00023 0.00159 0.00767 0.00925 -2.85365 D81 -0.65810 0.00010 0.00154 0.00543 0.00699 -0.65111 D82 -2.71108 -0.00024 0.00431 0.00234 0.00664 -2.70444 D83 -0.72929 0.00006 0.00453 0.00582 0.01033 -0.71897 D84 1.47551 -0.00007 0.00448 0.00358 0.00806 1.48357 D85 2.97009 0.00022 -0.03221 -0.00997 -0.04226 2.92783 D86 1.03779 -0.00037 -0.03330 -0.01431 -0.04754 0.99025 D87 -1.17862 -0.00027 -0.03453 -0.01424 -0.04875 -1.22738 Item Value Threshold Converged? Maximum Force 0.003088 0.000450 NO RMS Force 0.000821 0.000300 NO Maximum Displacement 0.352518 0.001800 NO RMS Displacement 0.085346 0.001200 NO Predicted change in Energy=-9.401371D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.185340 0.106374 -0.041348 2 8 0 0.180193 0.224114 1.538489 3 6 0 1.394041 0.274278 2.320221 4 6 0 1.016895 0.044349 3.776731 5 8 0 0.342846 -1.209556 3.917510 6 6 0 1.096089 -2.110721 4.701869 7 7 0 1.044213 -3.445096 4.070910 8 6 0 0.474097 -3.667380 2.864386 9 6 0 0.447280 -4.923478 2.330235 10 6 0 1.026672 -5.966618 3.117865 11 7 0 1.596920 -5.764175 4.301501 12 6 0 1.659416 -4.513364 4.826142 13 8 0 2.243050 -4.199902 5.860758 14 7 0 1.016789 -7.250440 2.666303 15 1 0 0.555663 -7.514441 1.810763 16 1 0 1.399785 -7.963716 3.269331 17 1 0 -0.005892 -5.107049 1.363656 18 1 0 0.056358 -2.802088 2.365689 19 6 0 2.511345 -1.526764 4.778824 20 6 0 2.248671 -0.019225 4.701602 21 8 0 1.846040 0.531406 5.945278 22 1 0 2.532077 0.328633 6.600788 23 1 0 3.103670 0.535902 4.285932 24 1 0 3.088619 -1.856335 3.906650 25 1 0 3.037525 -1.849844 5.677014 26 1 0 0.650285 -2.204872 5.697862 27 1 0 0.344822 0.839655 4.115392 28 1 0 2.088742 -0.494286 1.968025 29 1 0 1.848389 1.262375 2.194107 30 8 0 1.015072 -1.283149 -0.247412 31 1 0 0.819445 -1.664269 -1.120392 32 8 0 1.216176 1.296439 -0.457248 33 1 0 1.032425 1.602570 -1.361893 34 8 0 -1.121856 0.149532 -0.729015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.584227 0.000000 3 C 2.658225 1.444662 0.000000 4 C 3.908076 2.396271 1.522014 0.000000 5 O 4.174810 2.782375 2.420353 1.430538 0.000000 6 C 5.314422 4.036990 3.383672 2.346589 1.412335 7 N 5.501024 4.541232 4.125656 3.501931 2.347996 8 C 4.771571 4.121664 4.084003 3.860562 2.677162 9 C 5.567084 5.214969 5.283287 5.205394 4.040243 10 C 6.897078 6.444852 6.302378 6.046976 4.872031 11 N 7.437489 6.745440 6.358423 5.860953 4.739694 12 C 6.870759 5.953189 5.410321 4.720894 3.670710 13 O 7.590325 6.519916 5.768405 4.884699 4.040934 14 N 7.883235 7.605315 7.542113 7.378821 6.205804 15 H 7.851386 7.752441 7.850259 7.823878 6.650958 16 H 8.806919 8.457174 8.292490 8.033254 6.867018 17 H 5.402812 5.337274 5.642119 5.779786 4.672712 18 H 3.777515 3.139665 3.354921 3.319018 2.241960 19 C 5.595668 4.358855 3.246051 2.388717 2.354755 20 C 5.173846 3.787228 2.547059 1.541654 2.379886 21 O 6.227220 4.721151 3.662165 2.372193 3.066330 22 H 7.048017 5.582934 4.429597 3.217435 3.789292 23 H 5.237032 4.023975 2.618262 2.203529 3.287021 24 H 5.279010 4.288986 3.150851 2.814520 2.820942 25 H 6.682920 5.439949 4.298952 3.358867 3.281329 26 H 6.204560 4.839560 4.255328 2.980628 2.062723 27 H 4.223934 2.654509 2.154797 1.094936 2.058744 28 H 2.832193 2.084025 1.094231 2.170346 2.712979 29 H 3.016510 2.071400 1.094839 2.163254 3.368564 30 O 1.631469 2.481594 3.026869 4.237450 4.219465 31 H 2.168318 3.323295 3.990733 5.190394 5.080785 32 O 1.628450 2.491206 2.964925 4.419730 5.116759 33 H 2.167947 3.322447 3.931042 5.369707 6.021268 34 O 1.477670 2.615812 3.955142 4.988694 5.057932 6 7 8 9 10 6 C 0.000000 7 N 1.476942 0.000000 8 C 2.487249 1.352828 0.000000 9 C 3.735934 2.360485 1.365217 0.000000 10 C 4.169152 2.695677 2.378252 1.429754 0.000000 11 N 3.709293 2.395158 2.778953 2.431940 1.329345 12 C 2.470926 1.445699 2.443185 2.804821 2.330348 13 O 2.650136 2.282651 3.520087 4.026530 3.481999 14 N 5.528701 4.056392 3.629335 2.419098 1.360958 15 H 6.152296 4.680439 3.989568 2.644747 2.079933 16 H 6.033403 4.602921 4.413545 3.321478 2.037292 17 H 4.619092 3.345748 2.134298 1.083207 2.209592 18 H 2.648918 2.072944 1.082559 2.157399 3.394337 19 C 1.532931 2.516668 3.521035 4.668364 4.967428 20 C 2.388053 3.685795 4.453483 5.737603 6.274790 21 O 3.014851 4.468641 5.385529 6.691848 7.133718 22 H 3.408577 4.780696 5.845006 7.082984 7.350318 23 H 3.347835 4.487309 5.157812 6.378557 6.925392 24 H 2.160385 2.594367 3.346928 4.343860 4.665644 25 H 2.188182 3.016238 4.217283 5.230442 5.247914 26 H 1.095266 2.083341 3.193518 4.332776 4.576984 27 H 3.100496 4.341684 4.679219 6.034152 6.912693 28 H 3.327480 3.771001 3.671385 4.737440 5.691796 29 H 4.269965 5.131216 5.161438 6.344007 7.333954 30 O 5.018647 4.829366 3.957335 4.496515 5.767157 31 H 5.845903 5.492858 4.473274 4.761069 6.042844 32 O 6.183821 6.558653 6.018590 6.859200 8.097489 33 H 7.110681 7.415822 6.778313 7.520871 8.795502 34 O 6.286694 6.375931 5.479819 6.128346 7.538033 11 12 13 14 15 11 N 0.000000 12 C 1.357823 0.000000 13 O 2.301243 1.228543 0.000000 14 N 2.284602 3.545343 4.584107 0.000000 15 H 3.217363 4.395139 5.498718 1.007116 0.000000 16 H 2.437666 3.794206 4.646814 1.009500 1.744080 17 H 3.410536 3.887740 5.109264 2.708670 2.512127 18 H 3.859359 3.398836 4.353275 4.560771 4.771112 19 C 4.361154 3.106091 2.896244 6.281474 6.963214 20 C 5.795629 4.534315 4.338402 7.612519 8.209841 21 O 6.511406 5.170783 4.748687 8.485073 9.137556 22 H 6.579023 5.230281 4.597696 8.672866 9.400232 23 H 6.477770 5.279468 5.064442 8.222250 8.799251 24 H 4.201463 3.154028 3.166359 5.909933 6.543911 25 H 4.391966 3.117292 2.487514 6.504936 7.293504 26 H 3.938855 2.665966 2.558042 5.897663 6.581034 27 H 6.724058 5.557709 5.660981 8.246274 8.668719 28 H 5.784352 4.950368 5.376687 6.876212 7.187325 29 H 7.340079 6.349998 6.590642 8.566362 8.879786 30 O 6.411767 6.049001 6.879325 6.640656 6.578460 31 H 6.841828 6.647117 7.562575 6.751541 6.548722 32 O 8.523081 7.865397 8.436908 9.101948 9.122047 33 H 9.309222 8.722931 9.343499 9.726376 9.665036 34 O 8.226163 7.767743 8.582848 8.417932 8.246273 16 17 18 19 20 16 H 0.000000 17 H 3.710536 0.000000 18 H 5.409600 2.514118 0.000000 19 C 6.704363 5.551423 3.671054 0.000000 20 C 8.117077 6.489291 4.243472 1.532200 0.000000 21 O 8.917787 7.497539 5.208512 2.457501 1.418463 22 H 9.007982 7.963383 5.819507 2.600477 1.951469 23 H 8.728127 7.074742 4.910766 2.201904 1.100896 24 H 6.368551 5.158484 3.530385 1.096608 2.170815 25 H 6.771895 6.202970 4.556205 1.089950 2.219209 26 H 6.294744 5.257237 3.436974 2.183577 2.885208 27 H 8.906633 6.561885 4.050551 3.276263 2.169321 28 H 7.613176 5.101994 3.100754 3.024102 2.779155 29 H 9.299361 6.685624 4.445299 3.859996 2.844338 30 O 7.559462 4.273186 3.170900 5.249879 5.254713 31 H 7.699967 4.324859 3.745624 6.138582 6.216468 32 O 9.983565 6.768589 5.109997 6.088052 5.423167 33 H 10.634708 7.316126 5.852229 7.048996 6.393391 34 O 9.389901 5.766826 4.435927 6.807820 6.393789 21 22 23 24 25 21 O 0.000000 22 H 0.970287 0.000000 23 H 2.082087 2.393373 0.000000 24 H 3.376583 3.513147 2.422164 0.000000 25 H 2.676183 2.419627 2.762475 1.771113 0.000000 26 H 2.996374 3.282539 3.940112 3.045553 2.413586 27 H 2.386872 3.349988 2.780754 3.852318 4.113723 28 H 4.114546 4.726122 2.732043 2.571614 4.061321 29 H 3.821729 4.556110 2.545433 3.767934 4.819813 30 O 6.506346 7.197012 5.312476 4.678074 6.285721 31 H 7.469845 8.156065 6.267917 5.518804 7.152556 32 O 6.478761 7.244592 5.161279 5.699967 7.130608 33 H 7.429947 8.202205 6.109482 6.629442 8.092330 34 O 7.314399 8.192028 6.569174 6.575789 7.895262 26 27 28 29 30 26 H 0.000000 27 H 3.444802 0.000000 28 H 4.348212 3.071130 0.000000 29 H 5.072825 2.476033 1.787384 0.000000 30 O 6.027348 4.897917 2.585196 3.624242 0.000000 31 H 6.841744 5.823087 3.538121 4.539811 0.972429 32 O 7.103857 4.677279 3.138473 2.725901 2.595909 33 H 8.030117 5.572745 4.074428 3.664241 3.093499 34 O 7.070251 5.108395 4.242225 4.313400 2.617437 31 32 33 34 31 H 0.000000 32 O 3.059894 0.000000 33 H 3.282670 0.972556 0.000000 34 O 2.685461 2.618329 2.674467 0.000000 Stoichiometry C9H14N3O7P Framework group C1[X(C9H14N3O7P)] Deg. of freedom 96 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 3.367689 -1.238619 -0.043972 2 8 0 2.585101 0.049238 -0.532598 3 6 0 2.020254 1.012471 0.384015 4 6 0 1.074009 1.904726 -0.406574 5 8 0 0.063859 1.112270 -1.037486 6 6 0 -1.216509 1.407505 -0.519619 7 7 0 -1.950263 0.141218 -0.320927 8 6 0 -1.380271 -1.074153 -0.488630 9 6 0 -2.107371 -2.213929 -0.298752 10 6 0 -3.481351 -2.044727 0.058665 11 7 0 -4.054860 -0.858385 0.234275 12 6 0 -3.331807 0.280706 0.081471 13 8 0 -3.733334 1.419019 0.310247 14 7 0 -4.279517 -3.131905 0.240821 15 1 0 -3.954433 -4.070098 0.072306 16 1 0 -5.253057 -2.969934 0.453134 17 1 0 -1.655733 -3.189773 -0.429478 18 1 0 -0.335494 -1.077817 -0.772115 19 6 0 -0.980237 2.186126 0.779536 20 6 0 0.333828 2.918394 0.488583 21 8 0 0.148679 4.086154 -0.295058 22 1 0 -0.478758 4.663450 0.168093 23 1 0 0.899556 3.147236 1.404855 24 1 0 -0.845531 1.479752 1.607449 25 1 0 -1.818825 2.838757 1.022091 26 1 0 -1.785520 2.002702 -1.241821 27 1 0 1.630976 2.439453 -1.182936 28 1 0 1.489535 0.488742 1.184881 29 1 0 2.835517 1.604323 0.812654 30 8 0 2.228273 -1.968261 0.867645 31 1 0 2.429868 -2.914856 0.962173 32 8 0 4.428620 -0.598525 1.012700 33 1 0 5.208795 -1.172784 1.098826 34 8 0 3.969676 -2.101029 -1.081936 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4118440 0.2000389 0.1430147 Standard basis: 6-31G(d) (6D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 332 symmetry adapted basis functions of A symmetry. 332 basis functions, 640 primitive gaussians, 332 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1845.9586315977 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 332 RedAO= T EigKep= 1.15D-03 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-13362/484748/Gau-9705.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999994 -0.001235 0.002156 0.002467 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) = -1383.63203748 A.U. after 13 cycles NFock= 13 Conv=0.55D-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 -0.000200436 -0.000882567 -0.005477200 2 8 -0.001284086 0.000447289 0.003805938 3 6 -0.000946082 0.001116914 -0.000266179 4 6 0.002531516 0.002176248 0.000713996 5 8 -0.003398941 0.000976011 -0.000601739 6 6 0.000710121 -0.003011614 0.000030255 7 7 0.001070968 -0.002075725 0.004456166 8 6 -0.000583603 -0.001529637 -0.001841930 9 6 -0.000158955 0.001442482 0.000132900 10 6 0.001054399 -0.002026169 0.004919186 11 7 -0.002863279 -0.002993735 -0.003642058 12 6 0.005162243 0.007552862 -0.003785344 13 8 -0.004065754 -0.003218153 0.001655083 14 7 0.000681569 0.002112782 -0.000297685 15 1 0.000006024 -0.000014232 0.000608706 16 1 -0.000508792 -0.000089364 -0.000431686 17 1 -0.000071720 -0.000185976 0.000043824 18 1 -0.000079411 0.000475848 0.000197883 19 6 0.000858784 0.001921552 -0.001145860 20 6 -0.000490136 -0.001476169 -0.002749189 21 8 -0.000910598 0.001016244 0.002612733 22 1 0.000053578 -0.000036251 -0.000215776 23 1 0.000205241 -0.000114308 -0.000147134 24 1 0.000457646 -0.000308148 0.000583931 25 1 0.000383043 0.000398395 0.000094660 26 1 0.000814380 -0.000848367 -0.000308390 27 1 -0.000763218 -0.000699541 -0.000668609 28 1 0.000119920 -0.000405098 -0.000230516 29 1 0.000544380 -0.000044186 0.000011734 30 8 -0.000775778 0.002783444 -0.001707768 31 1 -0.000292596 -0.000306840 0.001580568 32 8 -0.000549985 -0.002840783 -0.001678867 33 1 -0.000576443 0.000756976 0.001786576 34 8 0.003865999 -0.000070185 0.001961790 ------------------------------------------------------------------- Cartesian Forces: Max 0.007552862 RMS 0.001949541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004335051 RMS 0.001075623 Search for a local minimum. Step number 6 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.19D-04 DEPred=-9.40D-04 R= 3.39D-01 Trust test= 3.39D-01 RLast= 4.60D-01 DXMaxT set to 1.31D+00 ITU= 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00451 0.00511 0.00715 0.00907 0.01340 Eigenvalues --- 0.01415 0.01432 0.01565 0.01700 0.01838 Eigenvalues --- 0.01915 0.02016 0.02031 0.02138 0.02490 Eigenvalues --- 0.02559 0.03170 0.03174 0.03187 0.03683 Eigenvalues --- 0.04456 0.05193 0.05249 0.05471 0.05565 Eigenvalues --- 0.05804 0.05916 0.06156 0.06831 0.07032 Eigenvalues --- 0.07168 0.07684 0.08244 0.08987 0.11290 Eigenvalues --- 0.11840 0.13065 0.13441 0.13703 0.14630 Eigenvalues --- 0.15421 0.15924 0.15991 0.15999 0.16000 Eigenvalues --- 0.16004 0.16038 0.16414 0.16909 0.18274 Eigenvalues --- 0.20704 0.21197 0.21673 0.22098 0.22285 Eigenvalues --- 0.23303 0.24777 0.24977 0.24998 0.25018 Eigenvalues --- 0.26936 0.29322 0.29649 0.30066 0.30719 Eigenvalues --- 0.32640 0.34075 0.34116 0.34183 0.34241 Eigenvalues --- 0.34301 0.34372 0.34572 0.35778 0.36563 Eigenvalues --- 0.37804 0.38835 0.40718 0.41627 0.42872 Eigenvalues --- 0.42954 0.45215 0.45260 0.45965 0.46557 Eigenvalues --- 0.48043 0.48174 0.48513 0.50440 0.51208 Eigenvalues --- 0.52251 0.53010 0.56949 0.63027 0.76260 Eigenvalues --- 0.90061 RFO step: Lambda=-8.93490523D-04 EMin= 4.50549557D-03 Quartic linear search produced a step of -0.38661. Iteration 1 RMS(Cart)= 0.03673994 RMS(Int)= 0.00071541 Iteration 2 RMS(Cart)= 0.00119826 RMS(Int)= 0.00007815 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00007815 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007815 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99375 0.00357 0.00041 0.00788 0.00829 3.00205 R2 3.08303 -0.00264 0.00044 -0.00618 -0.00574 3.07729 R3 3.07732 -0.00226 -0.00034 -0.00439 -0.00473 3.07259 R4 2.79239 -0.00434 -0.00343 0.00107 -0.00235 2.79004 R5 2.73002 -0.00030 -0.00059 -0.00128 -0.00186 2.72815 R6 2.87619 0.00026 0.00063 0.00033 0.00096 2.87715 R7 2.06780 0.00043 0.00062 0.00001 0.00063 2.06842 R8 2.06895 0.00018 -0.00036 0.00116 0.00080 2.06975 R9 2.70333 0.00167 -0.00081 0.00651 0.00570 2.70903 R10 2.91330 -0.00062 0.00047 -0.00492 -0.00444 2.90886 R11 2.06913 -0.00025 -0.00033 -0.00014 -0.00046 2.06866 R12 2.66893 0.00329 0.00238 0.00656 0.00894 2.67787 R13 2.79102 -0.00035 -0.00055 -0.00234 -0.00289 2.78813 R14 2.89682 0.00194 0.00080 0.00401 0.00481 2.90163 R15 2.06975 -0.00054 -0.00178 0.00081 -0.00097 2.06879 R16 2.55647 0.00117 0.00038 0.00453 0.00491 2.56139 R17 2.73197 -0.00202 -0.00162 -0.00443 -0.00609 2.72588 R18 2.57989 -0.00141 -0.00030 -0.00373 -0.00399 2.57590 R19 2.04574 0.00032 0.00058 -0.00074 -0.00016 2.04558 R20 2.70184 0.00032 0.00003 0.00412 0.00419 2.70603 R21 2.04697 0.00002 0.00010 -0.00015 -0.00005 2.04691 R22 2.51210 -0.00432 -0.00124 -0.00597 -0.00721 2.50489 R23 2.57184 -0.00186 0.00039 -0.00318 -0.00279 2.56905 R24 2.56591 0.00259 0.00194 0.00444 0.00635 2.57226 R25 2.32161 -0.00136 -0.00123 0.00047 -0.00076 2.32085 R26 1.90317 -0.00052 -0.00026 -0.00030 -0.00056 1.90261 R27 1.90768 -0.00039 -0.00017 -0.00030 -0.00047 1.90721 R28 2.89544 0.00013 0.00058 -0.00099 -0.00040 2.89503 R29 2.07229 -0.00013 -0.00048 0.00042 -0.00006 2.07223 R30 2.05971 0.00014 0.00140 -0.00098 0.00043 2.06013 R31 2.68051 0.00273 -0.00046 0.00688 0.00642 2.68693 R32 2.08039 0.00016 -0.00002 0.00011 0.00009 2.08048 R33 1.83358 -0.00010 0.00021 -0.00043 -0.00022 1.83336 R34 1.83762 -0.00124 -0.00022 -0.00151 -0.00173 1.83589 R35 1.83786 -0.00131 -0.00025 -0.00162 -0.00186 1.83600 A1 1.76288 0.00080 -0.00018 0.00432 0.00414 1.76702 A2 1.77464 0.00072 -0.00090 0.00398 0.00308 1.77772 A3 2.04771 -0.00097 -0.00053 -0.00508 -0.00560 2.04211 A4 1.84234 -0.00059 0.00059 -0.00277 -0.00218 1.84016 A5 1.99984 0.00014 0.00007 0.00106 0.00114 2.00098 A6 2.00401 0.00002 0.00083 -0.00072 0.00011 2.00412 A7 2.14060 -0.00055 0.00200 -0.00680 -0.00480 2.13580 A8 1.88008 0.00013 0.00035 0.00071 0.00106 1.88115 A9 1.91228 -0.00011 -0.00320 0.00278 -0.00042 1.91186 A10 1.89409 0.00011 0.00092 0.00190 0.00282 1.89692 A11 1.93823 -0.00013 0.00143 -0.00294 -0.00151 1.93673 A12 1.92773 0.00011 -0.00011 0.00117 0.00106 1.92879 A13 1.91066 -0.00009 0.00055 -0.00340 -0.00285 1.90781 A14 1.92127 0.00043 0.00202 0.00050 0.00251 1.92378 A15 1.96313 -0.00016 -0.00228 0.00296 0.00066 1.96379 A16 1.91596 -0.00027 -0.00044 -0.00206 -0.00250 1.91346 A17 1.85594 -0.00012 -0.00051 -0.00091 -0.00140 1.85453 A18 1.89337 -0.00042 -0.00121 -0.00488 -0.00609 1.88728 A19 1.91221 0.00053 0.00247 0.00417 0.00663 1.91884 A20 1.94189 -0.00009 -0.00072 0.00108 0.00040 1.94229 A21 1.89704 -0.00012 0.00299 -0.00074 0.00222 1.89926 A22 1.85168 -0.00098 0.00017 -0.00271 -0.00255 1.84913 A23 1.92069 0.00018 0.00390 -0.00728 -0.00340 1.91728 A24 1.98018 0.00194 0.00112 0.01019 0.01131 1.99149 A25 1.87185 -0.00110 -0.00419 -0.00362 -0.00779 1.86406 A26 1.94215 0.00008 -0.00359 0.00366 0.00009 1.94225 A27 2.14630 -0.00249 -0.00077 -0.00752 -0.00834 2.13796 A28 2.01472 0.00312 -0.00097 0.01258 0.01155 2.02627 A29 2.12213 -0.00062 0.00167 -0.00480 -0.00330 2.11883 A30 2.10412 0.00020 -0.00145 0.00422 0.00281 2.10693 A31 2.02877 -0.00051 -0.00294 0.00337 0.00047 2.02924 A32 2.15029 0.00032 0.00430 -0.00762 -0.00327 2.14702 A33 2.03508 0.00009 -0.00006 -0.00027 -0.00024 2.03484 A34 2.10979 0.00013 -0.00130 0.00407 0.00281 2.11260 A35 2.13822 -0.00022 0.00105 -0.00363 -0.00255 2.13568 A36 2.15703 0.00013 0.00076 -0.00224 -0.00149 2.15554 A37 2.09730 -0.00119 -0.00135 -0.00337 -0.00472 2.09258 A38 2.02885 0.00106 0.00059 0.00562 0.00621 2.03505 A39 2.09909 0.00043 -0.00062 0.00221 0.00147 2.10057 A40 2.04796 -0.00027 -0.00151 0.00249 0.00138 2.04934 A41 2.04155 0.00289 0.00202 0.00729 0.00990 2.05145 A42 2.19235 -0.00241 -0.00060 -0.01005 -0.01007 2.18228 A43 2.13230 -0.00018 0.00066 -0.00259 -0.00185 2.13045 A44 2.05507 0.00051 -0.00008 0.00425 0.00425 2.05932 A45 2.08972 -0.00038 0.00093 -0.00525 -0.00423 2.08549 A46 1.78647 0.00017 -0.00127 0.00215 0.00090 1.78737 A47 1.90879 0.00027 0.00274 0.00071 0.00345 1.91223 A48 1.95428 0.00002 -0.00048 0.00160 0.00112 1.95539 A49 1.92395 -0.00002 0.00160 0.00177 0.00336 1.92732 A50 1.99977 -0.00019 -0.00250 -0.00239 -0.00490 1.99487 A51 1.88830 -0.00021 0.00013 -0.00337 -0.00324 1.88506 A52 1.78011 0.00103 -0.00112 0.00517 0.00409 1.78420 A53 1.85792 -0.00011 -0.00028 0.00152 0.00124 1.85916 A54 1.95328 -0.00045 0.00133 -0.00169 -0.00037 1.95290 A55 1.96754 -0.00035 -0.00119 -0.00059 -0.00179 1.96574 A56 1.96278 -0.00037 -0.00074 -0.00014 -0.00089 1.96188 A57 1.93452 0.00029 0.00181 -0.00353 -0.00172 1.93280 A58 1.88653 -0.00036 0.00068 -0.00332 -0.00264 1.88389 A59 1.92291 0.00067 0.00354 0.00479 0.00832 1.93123 A60 1.92623 0.00037 0.00344 0.00338 0.00682 1.93304 D1 1.02026 -0.00003 -0.00947 0.01050 0.00104 1.02130 D2 -0.87545 0.00017 -0.00980 0.01112 0.00131 -0.87414 D3 -3.07645 0.00019 -0.00983 0.01211 0.00228 -3.07417 D4 2.76815 -0.00105 0.03916 -0.05103 -0.01187 2.75628 D5 -1.67270 -0.00017 0.03830 -0.04605 -0.00775 -1.68045 D6 0.54982 -0.00051 0.03990 -0.04843 -0.00853 0.54129 D7 -2.70804 0.00141 -0.04623 0.06516 0.01892 -2.68911 D8 1.74142 0.00047 -0.04590 0.05994 0.01404 1.75546 D9 -0.47858 0.00074 -0.04705 0.06126 0.01421 -0.46437 D10 -2.90487 0.00026 -0.02596 0.03163 0.00567 -2.89919 D11 -0.79447 0.00011 -0.02588 0.03013 0.00424 -0.79022 D12 1.29094 -0.00001 -0.02654 0.02877 0.00223 1.29316 D13 1.00766 -0.00015 -0.00434 0.01479 0.01044 1.01810 D14 3.07387 -0.00010 -0.00510 0.01587 0.01078 3.08465 D15 -1.07538 0.00027 -0.00382 0.02177 0.01794 -1.05744 D16 -1.08640 -0.00001 -0.00149 0.01268 0.01118 -1.07522 D17 0.97981 0.00003 -0.00225 0.01376 0.01152 0.99133 D18 3.11375 0.00041 -0.00097 0.01966 0.01868 3.13243 D19 3.07355 0.00012 -0.00308 0.01817 0.01509 3.08864 D20 -1.14343 0.00016 -0.00384 0.01925 0.01542 -1.12800 D21 0.99051 0.00054 -0.00256 0.02515 0.02259 1.01310 D22 2.00874 -0.00010 -0.01117 0.00717 -0.00401 2.00473 D23 -0.12229 -0.00008 -0.00925 0.00386 -0.00539 -0.12768 D24 -2.17769 -0.00043 -0.01125 0.00195 -0.00931 -2.18701 D25 -1.65380 -0.00012 0.00818 -0.00786 0.00032 -1.65349 D26 2.56405 -0.00015 0.01011 -0.01014 -0.00003 2.56402 D27 0.44802 -0.00016 0.00728 -0.00579 0.00150 0.44952 D28 0.45044 0.00025 0.00899 -0.00611 0.00287 0.45331 D29 -1.61489 0.00022 0.01093 -0.00839 0.00253 -1.61236 D30 2.55226 0.00020 0.00810 -0.00404 0.00406 2.55632 D31 2.49332 -0.00004 0.00854 -0.01023 -0.00170 2.49162 D32 0.42799 -0.00007 0.01047 -0.01251 -0.00205 0.42595 D33 -1.68804 -0.00009 0.00765 -0.00816 -0.00051 -1.68856 D34 -2.39875 -0.00137 0.00253 -0.00881 -0.00628 -2.40503 D35 -0.26349 0.00032 0.00564 0.00135 0.00698 -0.25651 D36 1.83937 -0.00006 0.00359 0.00012 0.00373 1.84311 D37 0.11245 0.00084 0.04551 -0.00080 0.04469 0.15714 D38 -3.03871 0.00132 0.04056 0.03086 0.07145 -2.96726 D39 -1.94289 0.00096 0.04259 -0.00313 0.03940 -1.90349 D40 1.18914 0.00144 0.03763 0.02852 0.06615 1.25530 D41 2.18843 0.00037 0.04940 -0.01186 0.03753 2.22596 D42 -0.96272 0.00085 0.04444 0.01979 0.06428 -0.89844 D43 0.53680 -0.00038 0.00016 -0.00591 -0.00573 0.53107 D44 -1.50334 -0.00056 -0.00218 -0.00932 -0.01151 -1.51484 D45 2.68702 -0.00049 -0.00387 -0.00659 -0.01046 2.67656 D46 2.61830 -0.00006 0.00461 -0.00277 0.00186 2.62016 D47 0.57816 -0.00024 0.00227 -0.00618 -0.00392 0.57424 D48 -1.51466 -0.00017 0.00058 -0.00345 -0.00287 -1.51753 D49 -1.55209 -0.00004 -0.00266 0.00252 -0.00012 -1.55221 D50 2.69096 -0.00022 -0.00500 -0.00089 -0.00590 2.68506 D51 0.59813 -0.00015 -0.00669 0.00184 -0.00485 0.59328 D52 -3.13528 0.00076 0.00152 0.01374 0.01515 -3.12013 D53 0.01031 0.00057 -0.00848 0.02053 0.01188 0.02219 D54 0.01645 0.00023 0.00681 -0.01991 -0.01307 0.00338 D55 -3.12115 0.00004 -0.00320 -0.01312 -0.01634 -3.13749 D56 3.10639 -0.00139 -0.01368 0.00893 -0.00494 3.10145 D57 -0.08740 0.00273 0.02853 0.00330 0.03181 -0.05559 D58 -0.04462 -0.00093 -0.01859 0.04009 0.02147 -0.02316 D59 3.04478 0.00319 0.02362 0.03445 0.05821 3.10299 D60 0.01671 0.00032 0.00603 -0.00961 -0.00363 0.01308 D61 -3.13924 -0.00000 -0.00534 0.00340 -0.00197 -3.14121 D62 -3.12917 0.00052 0.01686 -0.01687 -0.00012 -3.12929 D63 -0.00193 0.00019 0.00548 -0.00386 0.00154 -0.00039 D64 -0.02368 -0.00015 -0.00761 0.02053 0.01292 -0.01076 D65 3.12006 -0.00013 -0.00752 0.01315 0.00567 3.12573 D66 3.13253 0.00017 0.00403 0.00723 0.01118 -3.13947 D67 -0.00692 0.00020 0.00412 -0.00016 0.00394 -0.00299 D68 -0.00512 -0.00059 -0.00456 0.00024 -0.00428 -0.00940 D69 3.13441 -0.00062 -0.00465 0.00735 0.00274 3.13715 D70 -0.07349 -0.00024 0.01382 -0.02244 -0.00863 -0.08213 D71 -3.09623 0.00021 -0.00451 0.01277 0.00826 -3.08797 D72 3.07009 -0.00021 0.01390 -0.02929 -0.01538 3.05471 D73 0.04735 0.00024 -0.00442 0.00592 0.00151 0.04886 D74 0.03785 0.00112 0.01693 -0.02925 -0.01235 0.02550 D75 -3.04652 -0.00359 -0.02926 -0.02370 -0.05284 -3.09936 D76 -0.58516 -0.00037 -0.00532 0.00523 -0.00010 -0.58526 D77 1.40031 -0.00007 -0.00675 0.00960 0.00284 1.40315 D78 -2.68034 -0.00027 -0.00587 0.00420 -0.00168 -2.68202 D79 1.44406 0.00002 -0.00215 0.00793 0.00578 1.44984 D80 -2.85365 0.00031 -0.00358 0.01229 0.00872 -2.84493 D81 -0.65111 0.00012 -0.00270 0.00690 0.00420 -0.64692 D82 -2.70444 -0.00040 -0.00257 0.00312 0.00056 -2.70388 D83 -0.71897 -0.00011 -0.00399 0.00749 0.00350 -0.71547 D84 1.48357 -0.00030 -0.00312 0.00209 -0.00102 1.48255 D85 2.92783 0.00050 0.01634 -0.01185 0.00451 2.93234 D86 0.99025 -0.00048 0.01838 -0.01855 -0.00018 0.99008 D87 -1.22738 0.00005 0.01885 -0.01502 0.00383 -1.22355 Item Value Threshold Converged? Maximum Force 0.004335 0.000450 NO RMS Force 0.001076 0.000300 NO Maximum Displacement 0.201471 0.001800 NO RMS Displacement 0.036599 0.001200 NO Predicted change in Energy=-6.830248D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.171854 0.110971 -0.042591 2 8 0 0.165786 0.229840 1.541559 3 6 0 1.382105 0.279612 2.317635 4 6 0 1.013371 0.042557 3.775685 5 8 0 0.353997 -1.222055 3.920821 6 6 0 1.126639 -2.118607 4.700111 7 7 0 1.079651 -3.454400 4.075379 8 6 0 0.538531 -3.667032 2.850978 9 6 0 0.491830 -4.920995 2.318569 10 6 0 1.023419 -5.979260 3.123568 11 7 0 1.553447 -5.790145 4.323708 12 6 0 1.626404 -4.538629 4.853996 13 8 0 2.136436 -4.259947 5.935907 14 7 0 0.994021 -7.259052 2.665898 15 1 0 0.544952 -7.506691 1.799470 16 1 0 1.333051 -7.988134 3.275884 17 1 0 0.060936 -5.096858 1.340470 18 1 0 0.156332 -2.793840 2.337936 19 6 0 2.534220 -1.509385 4.772574 20 6 0 2.246876 -0.006579 4.695201 21 8 0 1.841787 0.537991 5.944614 22 1 0 2.536255 0.344937 6.593981 23 1 0 3.092700 0.561496 4.278127 24 1 0 3.119332 -1.832421 3.903224 25 1 0 3.067846 -1.818362 5.671607 26 1 0 0.685643 -2.219774 5.696994 27 1 0 0.326861 0.825482 4.113440 28 1 0 2.076462 -0.487043 1.959617 29 1 0 1.837809 1.267717 2.192787 30 8 0 0.997759 -1.276509 -0.253701 31 1 0 0.797280 -1.666047 -1.120827 32 8 0 1.202587 1.296257 -0.462571 33 1 0 1.012425 1.615897 -1.360132 34 8 0 -1.137399 0.157867 -0.723391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.588615 0.000000 3 C 2.657783 1.443677 0.000000 4 C 3.910507 2.396831 1.522522 0.000000 5 O 4.185543 2.793620 2.425328 1.433556 0.000000 6 C 5.326899 4.051530 3.390119 2.353301 1.417065 7 N 5.522105 4.563883 4.138114 3.510402 2.352409 8 C 4.772892 4.127848 4.070881 3.852481 2.675169 9 C 5.567597 5.219306 5.276258 5.199235 4.033406 10 C 6.916693 6.464613 6.320733 6.057033 4.869778 11 N 7.469708 6.775410 6.394969 5.883233 4.740089 12 C 6.907319 5.986981 5.450528 4.746138 3.672805 13 O 7.662046 6.584220 5.853931 4.943620 4.057887 14 N 7.894879 7.617980 7.556676 7.385492 6.199177 15 H 7.846093 7.750110 7.848301 7.817672 6.635755 16 H 8.829278 8.479711 8.323237 8.052577 6.866900 17 H 5.389493 5.331523 5.621989 5.766368 4.664568 18 H 3.755672 3.126811 3.308932 3.293446 2.239442 19 C 5.602869 4.367361 3.248785 2.390668 2.358264 20 C 5.173607 3.785801 2.546086 1.539304 2.379083 21 O 6.230381 4.721317 3.665112 2.374022 3.067086 22 H 7.049058 5.582055 4.429838 3.217670 3.789920 23 H 5.234780 4.020650 2.617083 2.201217 3.287737 24 H 5.294701 4.307414 3.161128 2.822567 2.831949 25 H 6.690378 5.447420 4.300273 3.358334 3.284175 26 H 6.216043 4.851650 4.260524 2.986131 2.064031 27 H 4.219852 2.644865 2.153238 1.094690 2.056756 28 H 2.827365 2.083117 1.094563 2.169964 2.711724 29 H 3.018341 2.072908 1.095265 2.164782 3.374428 30 O 1.628431 2.486810 3.030017 4.239827 4.224220 31 H 2.170609 3.328884 3.993824 5.190555 5.080536 32 O 1.625945 2.495744 2.965694 4.423843 5.126025 33 H 2.169625 3.325320 3.930431 5.371407 6.031249 34 O 1.476425 2.614090 3.951020 4.988065 5.069236 6 7 8 9 10 6 C 0.000000 7 N 1.475412 0.000000 8 C 2.482496 1.355427 0.000000 9 C 3.732037 2.362798 1.363107 0.000000 10 C 4.171425 2.698893 2.378197 1.431969 0.000000 11 N 3.715378 2.396216 2.776076 2.429616 1.325530 12 C 2.475874 1.442475 2.440334 2.803899 2.330964 13 O 2.670621 2.286321 3.524435 4.028256 3.479094 14 N 5.529899 4.058244 3.625511 2.416474 1.359482 15 H 6.146831 4.678325 3.981042 2.637824 2.077309 16 H 6.043375 4.610656 4.414038 3.321362 2.038295 17 H 4.614422 3.348907 2.134042 1.083179 2.210079 18 H 2.641459 2.075468 1.082475 2.153537 3.393518 19 C 1.535476 2.526843 3.511516 4.672534 4.998152 20 C 2.390736 3.692434 4.440554 5.734113 6.296015 21 O 3.019559 4.473710 5.380639 6.691122 7.148608 22 H 3.412156 4.785396 5.839253 7.084409 7.370747 23 H 3.350585 4.496765 5.142080 6.376684 6.956754 24 H 2.165123 2.611657 3.336698 4.353641 4.711369 25 H 2.191400 3.029436 4.215562 5.244526 5.290110 26 H 1.094755 2.075856 3.196249 4.329886 4.568408 27 H 3.106685 4.345749 4.671327 6.022522 6.911553 28 H 3.327832 3.778265 3.643087 4.722269 5.712104 29 H 4.273128 5.139781 5.145200 6.334638 7.351753 30 O 5.026529 4.846737 3.945190 4.489412 5.789860 31 H 5.847787 5.502591 4.454899 4.745254 6.055563 32 O 6.190343 6.570910 6.004566 6.847930 8.113301 33 H 7.119417 7.433519 6.772544 7.518963 8.819869 34 O 6.302585 6.402498 5.496791 6.140256 7.558609 11 12 13 14 15 11 N 0.000000 12 C 1.361184 0.000000 13 O 2.297949 1.228140 0.000000 14 N 2.284509 3.548011 4.581780 0.000000 15 H 3.214867 4.394208 5.494022 1.006819 0.000000 16 H 2.444927 3.804679 4.649788 1.009250 1.741460 17 H 3.407044 3.886795 5.111376 2.702312 2.500450 18 H 3.856561 3.396462 4.360697 4.554932 4.759406 19 C 4.414556 3.163397 3.012834 6.314188 6.983138 20 C 5.836822 4.577082 4.432008 7.634532 8.217876 21 O 6.538790 5.196913 4.806985 8.500739 9.142260 22 H 6.615080 5.263515 4.668820 8.696492 9.412794 23 H 6.535650 5.337876 5.187387 8.256192 8.816485 24 H 4.276960 3.233631 3.315233 5.957873 6.576516 25 H 4.459294 3.185294 2.626541 6.552568 7.329088 26 H 3.922569 2.640599 2.514793 5.888715 6.569778 27 H 6.731660 5.568745 5.697152 8.240156 8.650268 28 H 5.829696 4.999533 5.481722 6.894245 7.186559 29 H 7.378015 6.390648 6.682454 8.581468 8.877861 30 O 6.452470 6.093045 6.964822 6.656943 6.575387 31 H 6.871895 6.681144 7.636698 6.757196 6.534901 32 O 8.558543 7.905150 8.525491 9.111758 9.112695 33 H 9.351374 8.767585 9.435101 9.745459 9.665569 34 O 8.251831 7.797623 8.636048 8.428577 8.242608 16 17 18 19 20 16 H 0.000000 17 H 3.704536 0.000000 18 H 5.407875 2.511560 0.000000 19 C 6.757002 5.546750 3.637531 0.000000 20 C 8.158110 6.476380 4.206649 1.531985 0.000000 21 O 8.948505 7.491402 5.191337 2.458636 1.421861 22 H 9.049726 7.958625 5.799126 2.599238 1.952606 23 H 8.786184 7.059631 4.862599 2.201119 1.100944 24 H 6.440277 5.155390 3.486233 1.096576 2.173041 25 H 6.842156 6.208768 4.532310 1.090176 2.215833 26 H 6.289267 5.258058 3.448622 2.185507 2.887780 27 H 8.910317 6.544784 4.034970 3.280014 2.171918 28 H 7.651900 5.069130 3.025117 3.027779 2.782679 29 H 9.332666 6.662697 4.398258 3.853905 2.837823 30 O 7.590540 4.244300 3.118794 5.261025 5.259719 31 H 7.719256 4.286099 3.694019 6.146029 6.219433 32 O 10.009645 6.739899 5.066200 6.087004 5.421303 33 H 10.669248 7.297921 5.818451 7.049349 6.389315 34 O 9.405034 5.771279 4.445001 6.816608 6.390735 21 22 23 24 25 21 O 0.000000 22 H 0.970171 0.000000 23 H 2.083870 2.391591 0.000000 24 H 3.379090 3.510134 2.423241 0.000000 25 H 2.670234 2.411063 2.757920 1.769188 0.000000 26 H 3.000542 3.287415 3.942407 3.048032 2.415920 27 H 2.393919 3.356401 2.783285 3.860898 4.114704 28 H 4.121404 4.730849 2.740012 2.583646 4.066217 29 H 3.822136 4.550808 2.534195 3.765468 4.810308 30 O 6.513364 7.203250 5.320198 4.700015 6.299853 31 H 7.474573 8.160046 6.275317 5.537210 7.163507 32 O 6.483484 7.244212 5.156222 5.702868 7.127986 33 H 7.430278 8.197884 6.101579 6.635726 8.090997 34 O 7.313162 8.189912 6.562914 6.594435 7.904781 26 27 28 29 30 26 H 0.000000 27 H 3.451080 0.000000 28 H 4.347956 3.069655 0.000000 29 H 5.076372 2.483434 1.786199 0.000000 30 O 6.033071 4.892892 2.585659 3.628233 0.000000 31 H 6.841182 5.816061 3.537724 4.546395 0.971514 32 O 7.111256 4.682777 3.132222 2.730430 2.589345 33 H 8.038793 5.572678 4.071273 3.664112 3.096839 34 O 7.085055 5.097520 4.235959 4.311349 2.614755 31 32 33 34 31 H 0.000000 32 O 3.061506 0.000000 33 H 3.297682 0.971569 0.000000 34 O 2.688420 2.615243 2.674516 0.000000 Stoichiometry C9H14N3O7P Framework group C1[X(C9H14N3O7P)] Deg. of freedom 96 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 3.378173 -1.239786 -0.057668 2 8 0 2.593220 0.052182 -0.545893 3 6 0 2.032645 1.010698 0.376716 4 6 0 1.076945 1.902966 -0.403391 5 8 0 0.052348 1.112215 -1.019828 6 6 0 -1.223091 1.410947 -0.479376 7 7 0 -1.961715 0.149797 -0.277447 8 6 0 -1.378166 -1.065856 -0.414712 9 6 0 -2.101315 -2.208635 -0.243906 10 6 0 -3.490024 -2.047965 0.066269 11 7 0 -4.077758 -0.867557 0.201307 12 6 0 -3.359072 0.279296 0.056255 13 8 0 -3.804812 1.414123 0.203942 14 7 0 -4.278377 -3.143030 0.232172 15 1 0 -3.935805 -4.076854 0.076280 16 1 0 -5.262220 -2.996859 0.403265 17 1 0 -1.640259 -3.182813 -0.351986 18 1 0 -0.324419 -1.066184 -0.662439 19 6 0 -0.960025 2.197407 0.812894 20 6 0 0.353066 2.920454 0.496706 21 8 0 0.158505 4.089162 -0.289396 22 1 0 -0.457823 4.669147 0.184934 23 1 0 0.933254 3.152397 1.403161 24 1 0 -0.820966 1.498399 1.646277 25 1 0 -1.788113 2.860553 1.063877 26 1 0 -1.800459 2.004699 -1.195334 27 1 0 1.624727 2.426659 -1.193345 28 1 0 1.508388 0.482776 1.179536 29 1 0 2.847846 1.603573 0.805144 30 8 0 2.245607 -1.974003 0.853379 31 1 0 2.437943 -2.922276 0.940699 32 8 0 4.439550 -0.606457 0.998775 33 1 0 5.227911 -1.169277 1.074044 34 8 0 3.977651 -2.094410 -1.101735 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4121678 0.1985933 0.1420484 Standard basis: 6-31G(d) (6D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 332 symmetry adapted basis functions of A symmetry. 332 basis functions, 640 primitive gaussians, 332 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1843.3313776788 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 332 RedAO= T EigKep= 1.15D-03 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-13362/484748/Gau-9705.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000273 -0.000279 -0.000194 Ang= -0.05 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) = -1383.63282481 A.U. after 12 cycles NFock= 12 Conv=0.66D-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 -0.001581676 -0.000108442 -0.003206229 2 8 -0.000598859 0.000103601 0.000995519 3 6 -0.000244114 0.000410371 -0.000091227 4 6 0.000788176 0.000144645 0.000506546 5 8 -0.001201318 0.000485301 -0.000553163 6 6 -0.000687873 -0.000835162 0.001064216 7 7 0.001006825 -0.001429929 0.001108218 8 6 -0.000125234 -0.000733993 -0.001894803 9 6 0.000581208 0.000171815 0.000292144 10 6 -0.000774627 -0.000287339 0.002948587 11 7 -0.000892959 -0.001392928 -0.002386471 12 6 0.001725444 0.003819033 0.000429252 13 8 -0.001622804 0.000273099 -0.000693172 14 7 0.001083722 0.000474144 -0.000784995 15 1 -0.000161124 -0.000010367 0.000310312 16 1 -0.000376392 -0.000009089 0.000005134 17 1 -0.000106357 0.000106687 -0.000051539 18 1 -0.000143054 0.000527255 0.000447069 19 6 -0.000272391 -0.000222503 -0.001536893 20 6 0.000040575 -0.000106089 -0.000350948 21 8 -0.000433616 0.000153926 0.000560535 22 1 0.000056886 0.000046575 0.000001705 23 1 0.000170508 -0.000153408 -0.000033123 24 1 0.000141205 -0.000139225 0.000188273 25 1 0.000262577 -0.000123159 0.000699518 26 1 0.001196424 -0.000441735 -0.000140771 27 1 -0.000243077 -0.000327130 -0.000246410 28 1 0.000176160 -0.000319915 -0.000089400 29 1 0.000134224 -0.000058559 0.000133176 30 8 0.000534820 0.001508353 -0.000216205 31 1 -0.000747240 -0.000125747 0.000881702 32 8 0.000824959 -0.001949180 -0.000503543 33 1 -0.001041550 0.000669685 0.001075547 34 8 0.002530555 -0.000120596 0.001131441 ------------------------------------------------------------------- Cartesian Forces: Max 0.003819033 RMS 0.000965070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002917154 RMS 0.000553741 Search for a local minimum. Step number 7 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 7 DE= -7.87D-04 DEPred=-6.83D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.84D-01 DXNew= 2.1982D+00 5.5107D-01 Trust test= 1.15D+00 RLast= 1.84D-01 DXMaxT set to 1.31D+00 ITU= 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00353 0.00500 0.00713 0.00888 0.01156 Eigenvalues --- 0.01352 0.01421 0.01557 0.01630 0.01807 Eigenvalues --- 0.01895 0.02018 0.02034 0.02135 0.02469 Eigenvalues --- 0.02572 0.03169 0.03175 0.03186 0.03679 Eigenvalues --- 0.04402 0.05176 0.05383 0.05459 0.05617 Eigenvalues --- 0.05783 0.05856 0.06147 0.06834 0.06842 Eigenvalues --- 0.07153 0.07657 0.08284 0.09148 0.11290 Eigenvalues --- 0.11892 0.13101 0.13430 0.13708 0.15014 Eigenvalues --- 0.15628 0.15959 0.15995 0.16000 0.16000 Eigenvalues --- 0.16004 0.16101 0.16442 0.17022 0.18311 Eigenvalues --- 0.20864 0.21527 0.21670 0.22094 0.22711 Eigenvalues --- 0.23642 0.24817 0.24965 0.25013 0.25355 Eigenvalues --- 0.27550 0.29308 0.30025 0.30157 0.31405 Eigenvalues --- 0.34024 0.34074 0.34084 0.34170 0.34252 Eigenvalues --- 0.34367 0.34544 0.35176 0.35781 0.36568 Eigenvalues --- 0.36912 0.38759 0.40633 0.42099 0.42928 Eigenvalues --- 0.44085 0.45212 0.45253 0.45319 0.46307 Eigenvalues --- 0.48047 0.48108 0.49154 0.50691 0.51209 Eigenvalues --- 0.51938 0.52978 0.56955 0.62308 0.75404 Eigenvalues --- 0.90111 RFO step: Lambda=-7.24505094D-04 EMin= 3.53343045D-03 Quartic linear search produced a step of 0.29279. Iteration 1 RMS(Cart)= 0.04838466 RMS(Int)= 0.00180727 Iteration 2 RMS(Cart)= 0.00244630 RMS(Int)= 0.00010509 Iteration 3 RMS(Cart)= 0.00000906 RMS(Int)= 0.00010483 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010483 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.00205 0.00085 0.00243 0.00504 0.00746 3.00951 R2 3.07729 -0.00137 -0.00168 -0.00613 -0.00781 3.06948 R3 3.07259 -0.00122 -0.00139 -0.00444 -0.00583 3.06676 R4 2.79004 -0.00277 -0.00069 -0.00199 -0.00268 2.78736 R5 2.72815 -0.00002 -0.00055 -0.00016 -0.00071 2.72745 R6 2.87715 -0.00011 0.00028 -0.00106 -0.00078 2.87637 R7 2.06842 0.00036 0.00018 0.00103 0.00121 2.06963 R8 2.06975 -0.00001 0.00024 0.00042 0.00066 2.07041 R9 2.70903 0.00019 0.00167 0.00318 0.00485 2.71388 R10 2.90886 -0.00016 -0.00130 -0.00230 -0.00360 2.90526 R11 2.06866 -0.00016 -0.00014 -0.00037 -0.00050 2.06816 R12 2.67787 0.00089 0.00262 0.00319 0.00580 2.68367 R13 2.78813 -0.00125 -0.00085 -0.00359 -0.00444 2.78368 R14 2.90163 -0.00031 0.00141 -0.00061 0.00080 2.90243 R15 2.06879 -0.00057 -0.00028 -0.00043 -0.00071 2.06808 R16 2.56139 0.00052 0.00144 0.00199 0.00344 2.56482 R17 2.72588 -0.00292 -0.00178 -0.00844 -0.01022 2.71566 R18 2.57590 -0.00057 -0.00117 -0.00178 -0.00293 2.57297 R19 2.04558 0.00026 -0.00005 0.00019 0.00015 2.04573 R20 2.70603 0.00030 0.00123 0.00209 0.00332 2.70935 R21 2.04691 0.00007 -0.00002 0.00012 0.00010 2.04701 R22 2.50489 -0.00170 -0.00211 -0.00382 -0.00594 2.49895 R23 2.56905 -0.00028 -0.00082 -0.00179 -0.00261 2.56644 R24 2.57226 0.00135 0.00186 0.00290 0.00474 2.57701 R25 2.32085 -0.00122 -0.00022 -0.00057 -0.00080 2.32005 R26 1.90261 -0.00019 -0.00016 -0.00038 -0.00054 1.90207 R27 1.90721 -0.00012 -0.00014 -0.00026 -0.00040 1.90680 R28 2.89503 -0.00018 -0.00012 -0.00226 -0.00238 2.89266 R29 2.07223 -0.00003 -0.00002 0.00023 0.00022 2.07244 R30 2.06013 0.00074 0.00012 0.00146 0.00159 2.06172 R31 2.68693 0.00068 0.00188 0.00470 0.00658 2.69351 R32 2.08048 0.00006 0.00003 0.00025 0.00028 2.08076 R33 1.83336 0.00003 -0.00006 -0.00010 -0.00016 1.83320 R34 1.83589 -0.00058 -0.00051 -0.00154 -0.00205 1.83385 R35 1.83600 -0.00057 -0.00055 -0.00153 -0.00208 1.83392 A1 1.76702 -0.00021 0.00121 0.00180 0.00301 1.77003 A2 1.77772 0.00010 0.00090 0.00425 0.00516 1.78287 A3 2.04211 -0.00027 -0.00164 -0.00284 -0.00449 2.03762 A4 1.84016 -0.00025 -0.00064 -0.00409 -0.00474 1.83542 A5 2.00098 0.00032 0.00033 0.00140 0.00173 2.00271 A6 2.00412 0.00024 0.00003 -0.00027 -0.00023 2.00389 A7 2.13580 -0.00017 -0.00141 -0.00464 -0.00605 2.12975 A8 1.88115 -0.00014 0.00031 -0.00077 -0.00046 1.88069 A9 1.91186 0.00010 -0.00012 0.00388 0.00375 1.91561 A10 1.89692 0.00011 0.00083 0.00016 0.00099 1.89790 A11 1.93673 -0.00009 -0.00044 -0.00305 -0.00350 1.93323 A12 1.92879 0.00000 0.00031 0.00078 0.00108 1.92987 A13 1.90781 0.00002 -0.00083 -0.00087 -0.00171 1.90610 A14 1.92378 -0.00008 0.00073 -0.00374 -0.00301 1.92077 A15 1.96379 -0.00020 0.00019 0.00345 0.00364 1.96744 A16 1.91346 0.00004 -0.00073 0.00006 -0.00070 1.91276 A17 1.85453 0.00028 -0.00041 0.00122 0.00081 1.85535 A18 1.88728 -0.00019 -0.00178 -0.00351 -0.00529 1.88199 A19 1.91884 0.00014 0.00194 0.00225 0.00418 1.92303 A20 1.94229 -0.00067 0.00012 -0.00348 -0.00337 1.93892 A21 1.89926 0.00044 0.00065 0.00324 0.00389 1.90315 A22 1.84913 0.00027 -0.00075 0.00190 0.00115 1.85028 A23 1.91728 0.00022 -0.00100 0.00344 0.00245 1.91973 A24 1.99149 -0.00084 0.00331 -0.00553 -0.00223 1.98926 A25 1.86406 0.00013 -0.00228 -0.00084 -0.00313 1.86093 A26 1.94225 -0.00019 0.00003 -0.00176 -0.00174 1.94051 A27 2.13796 0.00138 -0.00244 0.00553 0.00290 2.14085 A28 2.02627 -0.00241 0.00338 -0.00850 -0.00530 2.02097 A29 2.11883 0.00103 -0.00097 0.00259 0.00141 2.12024 A30 2.10693 -0.00079 0.00082 -0.00219 -0.00136 2.10557 A31 2.02924 -0.00023 0.00014 0.00040 0.00053 2.02977 A32 2.14702 0.00102 -0.00096 0.00179 0.00083 2.14784 A33 2.03484 -0.00003 -0.00007 0.00043 0.00034 2.03518 A34 2.11260 -0.00012 0.00082 0.00064 0.00146 2.11406 A35 2.13568 0.00014 -0.00075 -0.00098 -0.00173 2.13394 A36 2.15554 0.00026 -0.00044 -0.00018 -0.00072 2.15482 A37 2.09258 -0.00057 -0.00138 -0.00250 -0.00393 2.08865 A38 2.03505 0.00031 0.00182 0.00278 0.00455 2.03961 A39 2.10057 -0.00021 0.00043 -0.00031 0.00004 2.10061 A40 2.04934 -0.00028 0.00040 0.00030 0.00058 2.04992 A41 2.05145 -0.00069 0.00290 -0.00291 -0.00006 2.05139 A42 2.18228 0.00098 -0.00295 0.00257 -0.00044 2.18185 A43 2.13045 -0.00005 -0.00054 -0.00333 -0.00464 2.12581 A44 2.05932 0.00007 0.00124 0.00013 0.00060 2.05992 A45 2.08549 -0.00008 -0.00124 -0.00478 -0.00680 2.07869 A46 1.78737 -0.00008 0.00026 -0.00024 0.00002 1.78739 A47 1.91223 0.00014 0.00101 0.00094 0.00194 1.91418 A48 1.95539 -0.00007 0.00033 -0.00071 -0.00038 1.95501 A49 1.92732 0.00019 0.00098 0.00274 0.00372 1.93104 A50 1.99487 -0.00011 -0.00143 -0.00097 -0.00241 1.99247 A51 1.88506 -0.00005 -0.00095 -0.00152 -0.00247 1.88259 A52 1.78420 0.00011 0.00120 0.00228 0.00347 1.78767 A53 1.85916 -0.00016 0.00036 0.00041 0.00077 1.85993 A54 1.95290 0.00005 -0.00011 0.00025 0.00015 1.95305 A55 1.96574 0.00007 -0.00052 0.00064 0.00011 1.96585 A56 1.96188 -0.00019 -0.00026 -0.00225 -0.00252 1.95937 A57 1.93280 0.00011 -0.00050 -0.00093 -0.00144 1.93136 A58 1.88389 -0.00001 -0.00077 -0.00146 -0.00224 1.88165 A59 1.93123 -0.00035 0.00244 -0.00549 -0.00305 1.92818 A60 1.93304 -0.00049 0.00200 -0.00730 -0.00530 1.92774 D1 1.02130 -0.00001 0.00030 0.01855 0.01887 1.04016 D2 -0.87414 0.00028 0.00038 0.02118 0.02155 -0.85259 D3 -3.07417 0.00007 0.00067 0.01999 0.02066 -3.05351 D4 2.75628 -0.00066 -0.00348 -0.08751 -0.09098 2.66530 D5 -1.68045 -0.00069 -0.00227 -0.08349 -0.08576 -1.76621 D6 0.54129 -0.00035 -0.00250 -0.08608 -0.08858 0.45271 D7 -2.68911 0.00082 0.00554 0.11312 0.11866 -2.57046 D8 1.75546 0.00109 0.00411 0.11093 0.11504 1.87051 D9 -0.46437 0.00070 0.00416 0.11252 0.11668 -0.34769 D10 -2.89919 0.00017 0.00166 0.05127 0.05293 -2.84626 D11 -0.79022 0.00003 0.00124 0.04937 0.05061 -0.73961 D12 1.29316 0.00018 0.00065 0.05069 0.05134 1.34450 D13 1.01810 -0.00009 0.00306 0.02988 0.03294 1.05104 D14 3.08465 0.00009 0.00316 0.03114 0.03429 3.11893 D15 -1.05744 0.00016 0.00525 0.03644 0.04169 -1.01575 D16 -1.07522 -0.00007 0.00327 0.02743 0.03071 -1.04451 D17 0.99133 0.00011 0.00337 0.02868 0.03205 1.02338 D18 3.13243 0.00018 0.00547 0.03398 0.03945 -3.11130 D19 3.08864 -0.00003 0.00442 0.03006 0.03448 3.12312 D20 -1.12800 0.00014 0.00452 0.03131 0.03582 -1.09218 D21 1.01310 0.00022 0.00661 0.03662 0.04323 1.05633 D22 2.00473 -0.00005 -0.00117 0.00530 0.00412 2.00885 D23 -0.12768 0.00006 -0.00158 0.00252 0.00094 -0.12674 D24 -2.18701 -0.00016 -0.00273 0.00102 -0.00170 -2.18871 D25 -1.65349 0.00011 0.00009 -0.00084 -0.00075 -1.65423 D26 2.56402 0.00005 -0.00001 -0.00276 -0.00276 2.56126 D27 0.44952 -0.00002 0.00044 -0.00203 -0.00159 0.44793 D28 0.45331 0.00008 0.00084 -0.00262 -0.00178 0.45153 D29 -1.61236 0.00002 0.00074 -0.00454 -0.00380 -1.61616 D30 2.55632 -0.00005 0.00119 -0.00381 -0.00262 2.55370 D31 2.49162 0.00009 -0.00050 -0.00494 -0.00544 2.48618 D32 0.42595 0.00003 -0.00060 -0.00685 -0.00746 0.41849 D33 -1.68856 -0.00004 -0.00015 -0.00613 -0.00628 -1.69484 D34 -2.40503 0.00044 -0.00184 0.00281 0.00098 -2.40405 D35 -0.25651 -0.00015 0.00204 -0.00085 0.00119 -0.25532 D36 1.84311 -0.00010 0.00109 0.00003 0.00112 1.84423 D37 0.15714 0.00005 0.01309 -0.02648 -0.01338 0.14376 D38 -2.96726 0.00012 0.02092 -0.00110 0.01981 -2.94745 D39 -1.90349 -0.00007 0.01154 -0.02765 -0.01611 -1.91960 D40 1.25530 -0.00001 0.01937 -0.00228 0.01708 1.27238 D41 2.22596 0.00062 0.01099 -0.02116 -0.01016 2.21580 D42 -0.89844 0.00069 0.01882 0.00422 0.02303 -0.87540 D43 0.53107 0.00019 -0.00168 -0.00106 -0.00274 0.52833 D44 -1.51484 -0.00005 -0.00337 -0.00449 -0.00785 -1.52270 D45 2.67656 -0.00003 -0.00306 -0.00275 -0.00581 2.67075 D46 2.62016 0.00043 0.00054 0.00102 0.00156 2.62172 D47 0.57424 0.00019 -0.00115 -0.00240 -0.00355 0.57069 D48 -1.51753 0.00021 -0.00084 -0.00067 -0.00151 -1.51905 D49 -1.55221 -0.00014 -0.00004 -0.00540 -0.00544 -1.55765 D50 2.68506 -0.00038 -0.00173 -0.00883 -0.01055 2.67450 D51 0.59328 -0.00036 -0.00142 -0.00709 -0.00851 0.58477 D52 -3.12013 0.00026 0.00444 0.01786 0.02234 -3.09778 D53 0.02219 0.00009 0.00348 0.02030 0.02380 0.04600 D54 0.00338 0.00016 -0.00383 -0.00894 -0.01277 -0.00939 D55 -3.13749 -0.00001 -0.00479 -0.00650 -0.01131 3.13439 D56 3.10145 -0.00041 -0.00145 0.00037 -0.00106 3.10039 D57 -0.05559 0.00062 0.00931 -0.00249 0.00687 -0.04872 D58 -0.02316 -0.00035 0.00628 0.02541 0.03169 0.00853 D59 3.10299 0.00068 0.01704 0.02255 0.03962 -3.14057 D60 0.01308 0.00012 -0.00106 -0.00587 -0.00696 0.00612 D61 -3.14121 -0.00002 -0.00058 0.00200 0.00140 -3.13981 D62 -3.12929 0.00031 -0.00004 -0.00849 -0.00852 -3.13781 D63 -0.00039 0.00017 0.00045 -0.00061 -0.00016 -0.00055 D64 -0.01076 -0.00023 0.00378 0.00454 0.00830 -0.00246 D65 3.12573 0.00017 0.00166 0.02824 0.02985 -3.12760 D66 -3.13947 -0.00008 0.00327 -0.00346 -0.00019 -3.13966 D67 -0.00299 0.00032 0.00115 0.02024 0.02137 0.01838 D68 -0.00940 0.00004 -0.00125 0.01261 0.01136 0.00196 D69 3.13715 -0.00034 0.00080 -0.01036 -0.00961 3.12753 D70 -0.08213 -0.00041 -0.00253 -0.05212 -0.05459 -0.13672 D71 -3.08797 0.00010 0.00242 0.01626 0.01860 -3.06938 D72 3.05471 -0.00004 -0.00450 -0.03002 -0.03445 3.02026 D73 0.04886 0.00047 0.00044 0.03836 0.03874 0.08760 D74 0.02550 0.00023 -0.00362 -0.02659 -0.03024 -0.00473 D75 -3.09936 -0.00086 -0.01547 -0.02344 -0.03883 -3.13819 D76 -0.58526 -0.00012 -0.00003 0.00230 0.00228 -0.58299 D77 1.40315 -0.00021 0.00083 0.00431 0.00514 1.40829 D78 -2.68202 -0.00016 -0.00049 0.00174 0.00125 -2.68077 D79 1.44984 0.00008 0.00169 0.00445 0.00615 1.45598 D80 -2.84493 -0.00001 0.00255 0.00646 0.00901 -2.83592 D81 -0.64692 0.00005 0.00123 0.00388 0.00512 -0.64180 D82 -2.70388 0.00008 0.00016 0.00385 0.00401 -2.69987 D83 -0.71547 -0.00001 0.00102 0.00586 0.00688 -0.70859 D84 1.48255 0.00005 -0.00030 0.00328 0.00298 1.48553 D85 2.93234 0.00005 0.00132 -0.01921 -0.01790 2.91444 D86 0.99008 -0.00002 -0.00005 -0.02245 -0.02250 0.96757 D87 -1.22355 0.00008 0.00112 -0.01919 -0.01807 -1.24162 Item Value Threshold Converged? Maximum Force 0.002917 0.000450 NO RMS Force 0.000554 0.000300 NO Maximum Displacement 0.372041 0.001800 NO RMS Displacement 0.048632 0.001200 NO Predicted change in Energy=-4.082997D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.176033 0.129759 -0.039394 2 8 0 0.170375 0.296452 1.544412 3 6 0 1.388717 0.298075 2.318212 4 6 0 1.015103 0.050115 3.772769 5 8 0 0.356388 -1.219425 3.902432 6 6 0 1.129465 -2.118891 4.683522 7 7 0 1.098632 -3.450510 4.054432 8 6 0 0.556845 -3.669529 2.829436 9 6 0 0.504710 -4.926355 2.308374 10 6 0 1.038744 -5.980651 3.120062 11 7 0 1.565858 -5.783868 4.316779 12 6 0 1.623115 -4.528653 4.846697 13 8 0 2.095538 -4.248504 5.944708 14 7 0 1.033318 -7.256326 2.654156 15 1 0 0.560767 -7.507659 1.801726 16 1 0 1.356300 -7.987387 3.270100 17 1 0 0.075568 -5.109904 1.330857 18 1 0 0.181008 -2.798162 2.308489 19 6 0 2.533726 -1.503234 4.772955 20 6 0 2.240288 -0.002668 4.699984 21 8 0 1.825617 0.536729 5.952462 22 1 0 2.509272 0.325448 6.607475 23 1 0 3.088620 0.568965 4.292586 24 1 0 3.132381 -1.822424 3.911295 25 1 0 3.058752 -1.812059 5.678102 26 1 0 0.682974 -2.231250 5.676339 27 1 0 0.319362 0.824640 4.110142 28 1 0 2.061381 -0.484445 1.951256 29 1 0 1.875347 1.273315 2.206570 30 8 0 0.892154 -1.318412 -0.207681 31 1 0 0.600404 -1.748195 -1.027378 32 8 0 1.296515 1.212615 -0.492848 33 1 0 1.071326 1.591826 -1.357313 34 8 0 -1.123398 0.259434 -0.725187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.592564 0.000000 3 C 2.656546 1.443303 0.000000 4 C 3.904224 2.395792 1.522107 0.000000 5 O 4.170230 2.809402 2.424513 1.436123 0.000000 6 C 5.317085 4.075261 3.391700 2.355236 1.420137 7 N 5.516242 4.604518 4.141316 3.512931 2.356219 8 C 4.775960 4.186843 4.085981 3.864663 2.682258 9 C 5.584294 5.288964 5.298701 5.212505 4.037864 10 C 6.932788 6.529836 6.339388 6.066030 4.873087 11 N 7.475216 6.826689 6.404349 5.885120 4.740110 12 C 6.904255 6.024714 5.453942 4.742163 3.667045 13 O 7.659188 6.612524 5.858536 4.935866 4.046091 14 N 7.908502 7.682490 7.570213 7.391596 6.201660 15 H 7.865615 7.818105 7.866494 7.823769 6.632994 16 H 8.844990 8.544379 8.340025 8.060429 6.870587 17 H 5.416803 5.411403 5.652032 5.785452 4.672010 18 H 3.753039 3.187564 3.323453 3.309458 2.250294 19 C 5.602150 4.387231 3.252926 2.391544 2.362025 20 C 5.171111 3.785716 2.547245 1.537398 2.380266 21 O 6.228089 4.714707 3.668190 2.375877 3.073327 22 H 7.047210 5.577265 4.433303 3.216195 3.786661 23 H 5.238521 4.017819 2.619390 2.199747 3.288715 24 H 5.306501 4.343414 3.174081 2.829921 2.840743 25 H 6.691075 5.465889 4.304713 3.357751 3.287399 26 H 6.204914 4.870817 4.262931 2.989734 2.068138 27 H 4.209756 2.623766 2.152162 1.094424 2.054925 28 H 2.809710 2.085959 1.095203 2.167571 2.693378 29 H 3.039694 2.073558 1.095612 2.165460 3.375935 30 O 1.624300 2.489695 3.039693 4.210933 4.146066 31 H 2.164005 3.313550 4.000203 5.142694 4.964088 32 O 1.622861 2.501594 2.957522 4.430134 5.110493 33 H 2.162429 3.302986 3.909477 5.357031 6.006595 34 O 1.475008 2.612718 3.946452 4.984837 5.078547 6 7 8 9 10 6 C 0.000000 7 N 1.473063 0.000000 8 C 2.483949 1.357246 0.000000 9 C 3.730080 2.362113 1.361557 0.000000 10 C 4.167232 2.697822 2.378650 1.433726 0.000000 11 N 3.709042 2.394094 2.775019 2.427973 1.322386 12 C 2.465211 1.437066 2.438107 2.802157 2.330463 13 O 2.656903 2.281174 3.522457 4.026554 3.477897 14 N 5.524563 4.055770 3.622549 2.414074 1.358103 15 H 6.137343 4.671663 3.973342 2.631152 2.073216 16 H 6.040567 4.611379 4.413299 3.319644 2.037239 17 H 4.614891 3.349344 2.133553 1.083232 2.210692 18 H 2.646084 2.077476 1.082552 2.152670 3.394495 19 C 1.535898 2.523422 3.518261 4.680687 5.001429 20 C 2.390105 3.688866 4.447336 5.742362 6.298900 21 O 3.024427 4.475389 5.390332 6.698467 7.149679 22 H 3.402977 4.771351 5.834842 7.076862 7.354684 23 H 3.348983 4.491430 5.149322 6.388444 6.962346 24 H 2.167002 2.609078 3.348970 4.371315 4.722311 25 H 2.192141 3.027028 4.221923 5.251384 5.291612 26 H 1.094379 2.071220 3.192086 4.317240 4.551827 27 H 3.106350 4.345949 4.679119 6.029483 6.914460 28 H 3.317403 3.761353 3.630370 4.720310 5.711408 29 H 4.265993 5.131511 5.153456 6.350190 7.358967 30 O 4.961950 4.770124 3.855420 4.415642 5.729907 31 H 5.747322 5.382463 4.309111 4.608373 5.941977 32 O 6.158055 6.516260 5.951471 6.794171 8.053735 33 H 7.089746 7.396816 6.743546 7.499667 8.797179 34 O 6.323445 6.445608 5.558355 6.224599 7.641954 11 12 13 14 15 11 N 0.000000 12 C 1.363693 0.000000 13 O 2.299578 1.227719 0.000000 14 N 2.283866 3.548985 4.582907 0.000000 15 H 3.210476 4.390320 5.490165 1.006534 0.000000 16 H 2.448458 3.810471 4.656098 1.009037 1.737566 17 H 3.404544 3.885085 5.109785 2.697318 2.491257 18 H 3.855577 3.393637 4.357866 4.552047 4.751882 19 C 4.412335 3.160349 3.016872 6.311783 6.983831 20 C 5.833008 4.570226 4.426896 7.632675 8.218611 21 O 6.533979 5.188624 4.792846 8.499310 9.140057 22 H 6.592500 5.239074 4.640201 8.677007 9.394118 23 H 6.532831 5.332958 5.188807 8.254931 8.821919 24 H 4.279189 3.236748 3.331017 5.959342 6.586757 25 H 4.456142 3.183106 2.633462 6.548791 7.328443 26 H 3.904995 2.617295 2.477231 5.874327 6.547370 27 H 6.728212 5.558779 5.679544 8.242065 8.649524 28 H 5.824529 4.993123 5.487893 6.885445 7.183295 29 H 7.372421 6.379398 6.671779 8.582780 8.888054 30 O 6.392567 6.032138 6.919932 6.593091 6.515697 31 H 6.766002 6.578879 7.556253 6.639323 6.416917 32 O 8.494459 7.847265 8.479645 9.038576 9.047075 33 H 9.318838 8.732381 9.406273 9.715097 9.645767 34 O 8.317152 7.843149 8.670094 8.518099 8.339630 16 17 18 19 20 16 H 0.000000 17 H 3.698762 0.000000 18 H 5.406853 2.512177 0.000000 19 C 6.759375 5.558656 3.644958 0.000000 20 C 8.159763 6.490061 4.216002 1.530728 0.000000 21 O 8.948513 7.503757 5.206225 2.460509 1.425343 22 H 9.031646 7.956674 5.801640 2.590393 1.954107 23 H 8.789628 7.078126 4.871179 2.198333 1.101092 24 H 6.447663 5.177865 3.497378 1.096690 2.174711 25 H 6.843354 6.218819 4.539615 1.091016 2.213706 26 H 6.275067 5.247743 3.451923 2.184352 2.888784 27 H 8.912504 6.557642 4.048431 3.280507 2.173087 28 H 7.650531 5.071807 3.002783 3.036944 2.796359 29 H 9.336011 6.689661 4.411133 3.837840 2.824611 30 O 7.535623 4.172449 3.004413 5.247443 5.256788 31 H 7.613620 4.139785 3.522263 6.118955 6.207959 32 O 9.939989 6.692598 5.017786 6.052703 5.416006 33 H 10.642156 7.289100 5.788157 7.021268 6.371792 34 O 9.493222 5.873213 4.500395 6.834553 6.388705 21 22 23 24 25 21 O 0.000000 22 H 0.970085 0.000000 23 H 2.086002 2.398678 0.000000 24 H 3.382247 3.502999 2.421990 0.000000 25 H 2.666965 2.394702 2.754963 1.768371 0.000000 26 H 3.007256 3.277054 3.942475 3.046656 2.412477 27 H 2.397048 3.358805 2.787013 3.867759 4.112778 28 H 4.136186 4.747306 2.765270 2.603648 4.080036 29 H 3.817950 4.546238 2.513882 3.750975 4.792861 30 O 6.500789 7.194699 5.351546 4.715782 6.291286 31 H 7.445817 8.138474 6.313672 5.550397 7.142200 32 O 6.502214 7.257577 5.150369 5.654939 7.094699 33 H 7.423948 8.192024 6.085809 6.607819 8.064327 34 O 7.305106 8.183433 6.558577 6.628932 7.923608 26 27 28 29 30 26 H 0.000000 27 H 3.453064 0.000000 28 H 4.339076 3.067429 0.000000 29 H 5.073758 2.499197 1.785920 0.000000 30 O 5.958080 4.854312 2.592990 3.675911 0.000000 31 H 6.721606 5.752615 3.550180 4.605803 0.970431 32 O 7.091932 4.721532 3.072242 2.761446 2.578939 33 H 8.014923 5.571991 4.029607 3.667310 3.134205 34 O 7.102536 5.077540 4.226052 4.314582 2.611486 31 32 33 34 31 H 0.000000 32 O 3.088153 0.000000 33 H 3.389154 0.970470 0.000000 34 O 2.663341 2.611228 2.644176 0.000000 Stoichiometry C9H14N3O7P Framework group C1[X(C9H14N3O7P)] Deg. of freedom 96 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 3.381718 -1.238138 -0.058235 2 8 0 2.640953 0.085332 -0.543987 3 6 0 2.043621 1.013372 0.386099 4 6 0 1.085545 1.901466 -0.395046 5 8 0 0.063744 1.101738 -1.010518 6 6 0 -1.214945 1.402309 -0.470702 7 7 0 -1.954283 0.146078 -0.258155 8 6 0 -1.379245 -1.075178 -0.399513 9 6 0 -2.114165 -2.210567 -0.242603 10 6 0 -3.503582 -2.038543 0.066421 11 7 0 -4.079139 -0.855858 0.203145 12 6 0 -3.351165 0.286861 0.048536 13 8 0 -3.795977 1.425798 0.159265 14 7 0 -4.291053 -3.129343 0.252131 15 1 0 -3.958770 -4.061172 0.066677 16 1 0 -5.277358 -2.981488 0.405413 17 1 0 -1.662944 -3.189251 -0.352006 18 1 0 -0.323155 -1.083396 -0.637264 19 6 0 -0.954860 2.198877 0.816472 20 6 0 0.357547 2.919446 0.497886 21 8 0 0.163219 4.088668 -0.293795 22 1 0 -0.468504 4.659876 0.170655 23 1 0 0.934400 3.156236 1.405397 24 1 0 -0.822201 1.507999 1.657791 25 1 0 -1.783248 2.866223 1.058831 26 1 0 -1.795566 1.989659 -1.188730 27 1 0 1.630715 2.418897 -1.190546 28 1 0 1.511509 0.462230 1.168768 29 1 0 2.837925 1.613173 0.844014 30 8 0 2.187267 -2.003002 0.733358 31 1 0 2.329832 -2.962776 0.717700 32 8 0 4.365659 -0.672683 1.101850 33 1 0 5.187507 -1.188013 1.130340 34 8 0 4.049250 -2.044666 -1.097255 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4130288 0.1985945 0.1420952 Standard basis: 6-31G(d) (6D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 332 symmetry adapted basis functions of A symmetry. 332 basis functions, 640 primitive gaussians, 332 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1844.1535562397 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 332 RedAO= T EigKep= 1.15D-03 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-13362/484748/Gau-9705.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999997 -0.001645 0.001566 0.001078 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) = -1383.63334494 A.U. after 12 cycles NFock= 12 Conv=0.42D-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 -0.002015506 0.000844697 0.000347036 2 8 -0.000112152 -0.000081322 -0.000658186 3 6 0.000235555 0.000311929 0.000138388 4 6 -0.000706424 -0.001064858 0.000056841 5 8 0.000633230 -0.000440672 0.000359844 6 6 -0.001032991 0.000922316 0.000597895 7 7 -0.000678635 -0.000915439 -0.000974856 8 6 0.000163762 0.000322463 -0.000978432 9 6 0.000460175 -0.000901794 0.000330030 10 6 0.000053220 0.002022651 0.000199162 11 7 -0.000271700 -0.000516930 0.000613820 12 6 0.000540819 0.001057467 0.000746412 13 8 -0.000073181 -0.000138128 -0.000309693 14 7 0.000763888 -0.001406567 -0.001117128 15 1 -0.000499742 -0.000082849 -0.000041346 16 1 -0.000263540 -0.000074486 0.000481655 17 1 -0.000055688 0.000204670 -0.000090358 18 1 -0.000156306 0.000540183 0.000640022 19 6 -0.000487735 -0.000656688 -0.000904287 20 6 0.000609442 0.001297358 0.001199217 21 8 -0.000048132 -0.000852133 -0.001282754 22 1 0.000145418 0.000157861 0.000107091 23 1 -0.000054909 0.000005301 0.000126316 24 1 -0.000110639 0.000154055 0.000029294 25 1 -0.000082814 -0.000103421 0.000376501 26 1 0.000809158 0.000106559 -0.000118332 27 1 0.000203213 0.000211087 -0.000096253 28 1 0.000007381 -0.000029696 0.000027920 29 1 -0.000211886 -0.000099735 -0.000043751 30 8 0.001493009 -0.000162405 0.000357475 31 1 -0.000666449 -0.000181200 -0.000198990 32 8 0.001629888 -0.001129812 -0.000141223 33 1 -0.000915716 0.000831341 0.000038550 34 8 0.000695989 -0.000151803 0.000182116 ------------------------------------------------------------------- Cartesian Forces: Max 0.002022651 RMS 0.000657579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001701826 RMS 0.000318102 Search for a local minimum. Step number 8 out of a maximum of 192 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 6 7 8 DE= -5.20D-04 DEPred=-4.08D-04 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 3.23D-01 DXNew= 2.1982D+00 9.6935D-01 Trust test= 1.27D+00 RLast= 3.23D-01 DXMaxT set to 1.31D+00 ITU= 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00273 0.00500 0.00692 0.00838 0.00989 Eigenvalues --- 0.01350 0.01454 0.01548 0.01602 0.01812 Eigenvalues --- 0.01972 0.02021 0.02036 0.02227 0.02473 Eigenvalues --- 0.02577 0.03166 0.03174 0.03186 0.03676 Eigenvalues --- 0.04442 0.05184 0.05370 0.05460 0.05611 Eigenvalues --- 0.05811 0.05848 0.06187 0.06846 0.06943 Eigenvalues --- 0.07132 0.07679 0.08260 0.09212 0.11277 Eigenvalues --- 0.11975 0.13148 0.13477 0.13725 0.15118 Eigenvalues --- 0.15840 0.15898 0.15993 0.16000 0.16002 Eigenvalues --- 0.16008 0.16122 0.16462 0.17030 0.18373 Eigenvalues --- 0.20764 0.21544 0.21651 0.22095 0.22687 Eigenvalues --- 0.24111 0.24749 0.24937 0.25019 0.25285 Eigenvalues --- 0.27996 0.29285 0.30051 0.30191 0.31588 Eigenvalues --- 0.33994 0.34069 0.34077 0.34174 0.34252 Eigenvalues --- 0.34367 0.34557 0.35144 0.35780 0.36654 Eigenvalues --- 0.37869 0.39072 0.40938 0.42412 0.42963 Eigenvalues --- 0.43955 0.45201 0.45244 0.45614 0.46705 Eigenvalues --- 0.48043 0.48171 0.49122 0.50857 0.51209 Eigenvalues --- 0.52829 0.54238 0.56970 0.63157 0.75185 Eigenvalues --- 0.90055 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 RFO step: Lambda=-3.84531457D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.91778 -0.91778 Iteration 1 RMS(Cart)= 0.04140579 RMS(Int)= 0.00154853 Iteration 2 RMS(Cart)= 0.00196151 RMS(Int)= 0.00028020 Iteration 3 RMS(Cart)= 0.00000840 RMS(Int)= 0.00028011 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.00951 -0.00059 0.00685 -0.00333 0.00352 3.01303 R2 3.06948 0.00065 -0.00716 0.00395 -0.00321 3.06627 R3 3.06676 0.00032 -0.00535 0.00283 -0.00252 3.06424 R4 2.78736 -0.00071 -0.00246 0.00092 -0.00153 2.78583 R5 2.72745 -0.00005 -0.00065 0.00044 -0.00021 2.72724 R6 2.87637 0.00001 -0.00072 0.00027 -0.00045 2.87592 R7 2.06963 0.00002 0.00111 -0.00067 0.00044 2.07008 R8 2.07041 -0.00018 0.00060 -0.00066 -0.00005 2.07035 R9 2.71388 -0.00028 0.00445 -0.00145 0.00300 2.71688 R10 2.90526 0.00020 -0.00331 0.00150 -0.00181 2.90345 R11 2.06816 -0.00001 -0.00046 0.00029 -0.00017 2.06800 R12 2.68367 -0.00095 0.00533 -0.00531 0.00001 2.68368 R13 2.78368 0.00012 -0.00408 0.00395 -0.00013 2.78356 R14 2.90243 -0.00049 0.00073 -0.00069 0.00004 2.90247 R15 2.06808 -0.00045 -0.00065 -0.00046 -0.00111 2.06697 R16 2.56482 -0.00025 0.00316 -0.00220 0.00096 2.56579 R17 2.71566 -0.00018 -0.00938 0.00499 -0.00440 2.71126 R18 2.57297 0.00032 -0.00269 0.00210 -0.00057 2.57240 R19 2.04573 0.00018 0.00013 0.00020 0.00033 2.04606 R20 2.70935 -0.00005 0.00305 -0.00203 0.00102 2.71037 R21 2.04701 0.00007 0.00009 0.00014 0.00024 2.04725 R22 2.49895 0.00049 -0.00545 0.00328 -0.00218 2.49677 R23 2.56644 0.00170 -0.00239 0.00468 0.00229 2.56873 R24 2.57701 0.00023 0.00435 -0.00190 0.00243 2.57943 R25 2.32005 -0.00034 -0.00073 0.00042 -0.00031 2.31975 R26 1.90207 0.00029 -0.00050 0.00103 0.00053 1.90260 R27 1.90680 0.00026 -0.00037 0.00088 0.00051 1.90731 R28 2.89266 0.00012 -0.00218 0.00175 -0.00043 2.89223 R29 2.07244 -0.00013 0.00020 -0.00046 -0.00027 2.07218 R30 2.06172 0.00030 0.00146 -0.00067 0.00079 2.06251 R31 2.69351 -0.00132 0.00604 -0.00543 0.00061 2.69412 R32 2.08076 -0.00009 0.00026 -0.00031 -0.00006 2.08071 R33 1.83320 0.00014 -0.00015 0.00025 0.00010 1.83330 R34 1.83385 0.00045 -0.00188 0.00179 -0.00009 1.83376 R35 1.83392 0.00050 -0.00191 0.00192 0.00001 1.83393 A1 1.77003 0.00007 0.00277 0.00129 0.00407 1.77411 A2 1.78287 0.00031 0.00473 0.00223 0.00698 1.78985 A3 2.03762 -0.00022 -0.00412 0.00052 -0.00359 2.03403 A4 1.83542 -0.00065 -0.00435 -0.00400 -0.00836 1.82707 A5 2.00271 0.00025 0.00159 -0.00007 0.00151 2.00422 A6 2.00389 0.00019 -0.00022 -0.00004 -0.00026 2.00363 A7 2.12975 0.00045 -0.00555 0.00349 -0.00207 2.12769 A8 1.88069 -0.00008 -0.00042 -0.00052 -0.00094 1.87975 A9 1.91561 0.00005 0.00345 0.00034 0.00379 1.91940 A10 1.89790 -0.00006 0.00091 -0.00223 -0.00132 1.89658 A11 1.93323 -0.00002 -0.00321 0.00029 -0.00292 1.93031 A12 1.92987 0.00008 0.00100 0.00103 0.00203 1.93190 A13 1.90610 0.00003 -0.00157 0.00100 -0.00057 1.90553 A14 1.92077 0.00010 -0.00276 0.00266 -0.00011 1.92066 A15 1.96744 -0.00011 0.00334 -0.00072 0.00263 1.97006 A16 1.91276 -0.00004 -0.00065 -0.00208 -0.00275 1.91001 A17 1.85535 0.00008 0.00075 0.00002 0.00076 1.85611 A18 1.88199 0.00003 -0.00486 0.00412 -0.00074 1.88125 A19 1.92303 -0.00003 0.00384 -0.00365 0.00019 1.92322 A20 1.93892 0.00003 -0.00309 0.00208 -0.00101 1.93791 A21 1.90315 -0.00011 0.00357 -0.00422 -0.00066 1.90249 A22 1.85028 0.00021 0.00105 -0.00203 -0.00097 1.84931 A23 1.91973 0.00021 0.00225 0.00031 0.00256 1.92229 A24 1.98926 -0.00038 -0.00205 0.00114 -0.00091 1.98835 A25 1.86093 0.00034 -0.00287 0.00491 0.00203 1.86296 A26 1.94051 -0.00027 -0.00159 -0.00032 -0.00192 1.93859 A27 2.14085 0.00015 0.00266 -0.00269 -0.00023 2.14063 A28 2.02097 -0.00094 -0.00487 0.00197 -0.00308 2.01789 A29 2.12024 0.00080 0.00129 0.00121 0.00227 2.12251 A30 2.10557 -0.00049 -0.00125 -0.00089 -0.00213 2.10344 A31 2.02977 -0.00053 0.00049 -0.00400 -0.00351 2.02626 A32 2.14784 0.00103 0.00076 0.00488 0.00564 2.15348 A33 2.03518 -0.00001 0.00031 0.00006 0.00037 2.03555 A34 2.11406 -0.00022 0.00134 -0.00163 -0.00030 2.11375 A35 2.13394 0.00023 -0.00159 0.00154 -0.00007 2.13388 A36 2.15482 0.00028 -0.00066 0.00132 0.00055 2.15537 A37 2.08865 -0.00007 -0.00361 0.00169 -0.00198 2.08667 A38 2.03961 -0.00021 0.00418 -0.00258 0.00153 2.04114 A39 2.10061 -0.00030 0.00004 -0.00082 -0.00087 2.09974 A40 2.04992 -0.00027 0.00054 -0.00083 -0.00038 2.04954 A41 2.05139 0.00022 -0.00006 0.00296 0.00291 2.05430 A42 2.18185 0.00006 -0.00040 -0.00210 -0.00250 2.17934 A43 2.12581 0.00002 -0.00426 -0.00125 -0.00762 2.11819 A44 2.05992 -0.00031 0.00055 -0.00511 -0.00667 2.05325 A45 2.07869 0.00016 -0.00624 0.00039 -0.00806 2.07062 A46 1.78739 0.00004 0.00002 0.00096 0.00097 1.78836 A47 1.91418 0.00009 0.00178 0.00005 0.00183 1.91601 A48 1.95501 -0.00018 -0.00035 -0.00219 -0.00254 1.95247 A49 1.93104 -0.00004 0.00342 -0.00185 0.00156 1.93260 A50 1.99247 -0.00000 -0.00221 0.00060 -0.00162 1.99085 A51 1.88259 0.00010 -0.00226 0.00223 -0.00003 1.88256 A52 1.78767 -0.00043 0.00319 -0.00395 -0.00077 1.78690 A53 1.85993 -0.00007 0.00071 -0.00277 -0.00206 1.85787 A54 1.95305 0.00021 0.00014 0.00083 0.00098 1.95403 A55 1.96585 0.00010 0.00010 -0.00041 -0.00032 1.96553 A56 1.95937 0.00016 -0.00231 0.00403 0.00172 1.96108 A57 1.93136 -0.00000 -0.00132 0.00153 0.00021 1.93157 A58 1.88165 0.00013 -0.00205 0.00106 -0.00100 1.88066 A59 1.92818 -0.00053 -0.00280 -0.00493 -0.00774 1.92044 A60 1.92774 -0.00052 -0.00487 -0.00433 -0.00919 1.91855 D1 1.04016 -0.00024 0.01732 -0.00008 0.01725 1.05741 D2 -0.85259 0.00035 0.01978 0.00315 0.02292 -0.82967 D3 -3.05351 -0.00000 0.01896 0.00113 0.02009 -3.03342 D4 2.66530 -0.00036 -0.08350 -0.00900 -0.09248 2.57282 D5 -1.76621 -0.00019 -0.07871 -0.00732 -0.08604 -1.85225 D6 0.45271 -0.00028 -0.08130 -0.01055 -0.09185 0.36086 D7 -2.57046 0.00060 0.10890 0.01914 0.12802 -2.44244 D8 1.87051 0.00061 0.10558 0.01818 0.12379 1.99430 D9 -0.34769 0.00067 0.10709 0.02144 0.12852 -0.21917 D10 -2.84626 0.00002 0.04858 -0.00006 0.04852 -2.79774 D11 -0.73961 -0.00002 0.04645 0.00018 0.04663 -0.69298 D12 1.34450 0.00001 0.04712 0.00026 0.04738 1.39188 D13 1.05104 0.00000 0.03024 -0.01007 0.02018 1.07122 D14 3.11893 0.00009 0.03147 -0.00871 0.02276 -3.14150 D15 -1.01575 -0.00006 0.03826 -0.01544 0.02282 -0.99293 D16 -1.04451 -0.00000 0.02818 -0.01033 0.01786 -1.02665 D17 1.02338 0.00008 0.02942 -0.00898 0.02044 1.04381 D18 -3.11130 -0.00007 0.03621 -0.01571 0.02050 -3.09081 D19 3.12312 -0.00008 0.03165 -0.01248 0.01917 -3.14090 D20 -1.09218 0.00001 0.03288 -0.01113 0.02175 -1.07043 D21 1.05633 -0.00014 0.03967 -0.01786 0.02181 1.07813 D22 2.00885 -0.00007 0.00378 0.00185 0.00562 2.01448 D23 -0.12674 -0.00004 0.00086 0.00118 0.00203 -0.12470 D24 -2.18871 -0.00005 -0.00156 0.00334 0.00179 -2.18692 D25 -1.65423 -0.00010 -0.00069 -0.00184 -0.00252 -1.65676 D26 2.56126 0.00002 -0.00254 0.00157 -0.00096 2.56029 D27 0.44793 -0.00006 -0.00146 0.00099 -0.00047 0.44747 D28 0.45153 0.00000 -0.00163 0.00103 -0.00061 0.45093 D29 -1.61616 0.00012 -0.00348 0.00444 0.00095 -1.61521 D30 2.55370 0.00004 -0.00241 0.00385 0.00145 2.55515 D31 2.48618 0.00006 -0.00499 0.00404 -0.00096 2.48522 D32 0.41849 0.00017 -0.00685 0.00745 0.00060 0.41909 D33 -1.69484 0.00010 -0.00577 0.00687 0.00110 -1.69374 D34 -2.40405 0.00028 0.00090 -0.00152 -0.00062 -2.40468 D35 -0.25532 -0.00010 0.00109 -0.00376 -0.00267 -0.25799 D36 1.84423 -0.00018 0.00103 -0.00517 -0.00414 1.84009 D37 0.14376 0.00005 -0.01228 0.00242 -0.00984 0.13392 D38 -2.94745 -0.00008 0.01819 -0.00874 0.00942 -2.93802 D39 -1.91960 0.00010 -0.01479 0.00717 -0.00759 -1.92719 D40 1.27238 -0.00003 0.01568 -0.00399 0.01167 1.28405 D41 2.21580 0.00043 -0.00933 0.00328 -0.00603 2.20977 D42 -0.87540 0.00030 0.02114 -0.00788 0.01323 -0.86217 D43 0.52833 0.00020 -0.00251 0.00506 0.00256 0.53089 D44 -1.52270 0.00020 -0.00721 0.00667 -0.00054 -1.52324 D45 2.67075 0.00013 -0.00534 0.00524 -0.00010 2.67065 D46 2.62172 -0.00001 0.00143 -0.00089 0.00055 2.62227 D47 0.57069 -0.00001 -0.00326 0.00072 -0.00255 0.56814 D48 -1.51905 -0.00009 -0.00139 -0.00072 -0.00210 -1.52115 D49 -1.55765 -0.00003 -0.00499 0.00610 0.00112 -1.55653 D50 2.67450 -0.00004 -0.00968 0.00770 -0.00198 2.67252 D51 0.58477 -0.00011 -0.00781 0.00627 -0.00154 0.58323 D52 -3.09778 -0.00007 0.02051 -0.01212 0.00848 -3.08930 D53 0.04600 -0.00018 0.02185 -0.01145 0.01046 0.05645 D54 -0.00939 0.00002 -0.01172 -0.00033 -0.01207 -0.02146 D55 3.13439 -0.00010 -0.01038 0.00034 -0.01010 3.12429 D56 3.10039 -0.00010 -0.00098 -0.00316 -0.00407 3.09631 D57 -0.04872 0.00005 0.00631 0.00057 0.00693 -0.04179 D58 0.00853 -0.00021 0.02908 -0.01405 0.01505 0.02358 D59 -3.14057 -0.00005 0.03637 -0.01032 0.02605 -3.11452 D60 0.00612 0.00012 -0.00639 0.00747 0.00108 0.00720 D61 -3.13981 -0.00005 0.00128 -0.00033 0.00093 -3.13888 D62 -3.13781 0.00024 -0.00782 0.00675 -0.00106 -3.13887 D63 -0.00055 0.00007 -0.00015 -0.00106 -0.00121 -0.00176 D64 -0.00246 -0.00008 0.00762 -0.00032 0.00727 0.00481 D65 -3.12760 -0.00027 0.02740 -0.03210 -0.00475 -3.13235 D66 -3.13966 0.00009 -0.00017 0.00759 0.00742 -3.13224 D67 0.01838 -0.00010 0.01961 -0.02418 -0.00460 0.01379 D68 0.00196 -0.00012 0.01042 -0.01451 -0.00410 -0.00214 D69 3.12753 0.00007 -0.00882 0.01648 0.00760 3.13513 D70 -0.13672 -0.00025 -0.05010 -0.00227 -0.05209 -0.18881 D71 -3.06938 0.00046 0.01707 0.03057 0.04734 -3.02204 D72 3.02026 -0.00044 -0.03161 -0.03202 -0.06333 2.95693 D73 0.08760 0.00027 0.03555 0.00082 0.03610 0.12370 D74 -0.00473 0.00026 -0.02775 0.02098 -0.00677 -0.01150 D75 -3.13819 0.00009 -0.03564 0.01692 -0.01867 3.12632 D76 -0.58299 -0.00001 0.00209 -0.00344 -0.00135 -0.58434 D77 1.40829 -0.00028 0.00472 -0.00904 -0.00432 1.40397 D78 -2.68077 -0.00008 0.00114 -0.00404 -0.00290 -2.68367 D79 1.45598 0.00010 0.00564 -0.00368 0.00196 1.45795 D80 -2.83592 -0.00017 0.00827 -0.00927 -0.00100 -2.83692 D81 -0.64180 0.00003 0.00470 -0.00428 0.00042 -0.64138 D82 -2.69987 0.00019 0.00368 -0.00173 0.00195 -2.69792 D83 -0.70859 -0.00008 0.00631 -0.00732 -0.00101 -0.70960 D84 1.48553 0.00012 0.00274 -0.00233 0.00041 1.48594 D85 2.91444 -0.00013 -0.01643 0.00296 -0.01347 2.90097 D86 0.96757 0.00037 -0.02065 0.00941 -0.01124 0.95633 D87 -1.24162 0.00008 -0.01658 0.00313 -0.01345 -1.25507 Item Value Threshold Converged? Maximum Force 0.001702 0.000450 NO RMS Force 0.000318 0.000300 NO Maximum Displacement 0.317925 0.001800 NO RMS Displacement 0.041587 0.001200 NO Predicted change in Energy=-2.068017D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.182211 0.128197 -0.035056 2 8 0 0.179881 0.340846 1.545123 3 6 0 1.397158 0.315644 2.319985 4 6 0 1.017106 0.055110 3.770423 5 8 0 0.363287 -1.220001 3.887137 6 6 0 1.134133 -2.118137 4.671968 7 7 0 1.116707 -3.446880 4.036475 8 6 0 0.577525 -3.665060 2.809617 9 6 0 0.530242 -4.921893 2.288892 10 6 0 1.064398 -5.975345 3.102549 11 7 0 1.579720 -5.779345 4.303250 12 6 0 1.628521 -4.523237 4.835204 13 8 0 2.073660 -4.248214 5.945659 14 7 0 1.057242 -7.252127 2.636172 15 1 0 0.544841 -7.504258 1.806986 16 1 0 1.341284 -7.983973 3.270538 17 1 0 0.104472 -5.106537 1.309969 18 1 0 0.203613 -2.791009 2.291422 19 6 0 2.534196 -1.494891 4.774153 20 6 0 2.234109 0.004394 4.706897 21 8 0 1.802814 0.533877 5.958361 22 1 0 2.475930 0.312514 6.620994 23 1 0 3.082495 0.584078 4.311239 24 1 0 3.143034 -1.807678 3.917474 25 1 0 3.051772 -1.804860 5.683693 26 1 0 0.683026 -2.236191 5.661385 27 1 0 0.313848 0.823382 4.106220 28 1 0 2.061207 -0.472210 1.948087 29 1 0 1.897214 1.285208 2.219029 30 8 0 0.813891 -1.360795 -0.164324 31 1 0 0.432166 -1.818500 -0.930115 32 8 0 1.367709 1.121343 -0.522502 33 1 0 1.107619 1.568875 -1.343411 34 8 0 -1.105826 0.316533 -0.726968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.594424 0.000000 3 C 2.656586 1.443194 0.000000 4 C 3.896673 2.394693 1.521870 0.000000 5 O 4.151388 2.820446 2.425502 1.437710 0.000000 6 C 5.301721 4.090765 3.394745 2.355734 1.420145 7 N 5.498347 4.629401 4.145066 3.513494 2.355618 8 C 4.757860 4.219520 4.093598 3.867305 2.680534 9 C 5.570034 5.326573 5.308889 5.215605 4.035625 10 C 6.919252 6.565228 6.348202 6.067510 4.870363 11 N 7.461433 6.857372 6.412141 5.885687 4.737138 12 C 6.888184 6.048347 5.458445 4.740132 3.662106 13 O 7.648497 6.634048 5.867876 4.936250 4.041406 14 N 7.897488 7.720971 7.581996 7.394853 6.199438 15 H 7.859961 7.857953 7.882923 7.824460 6.622075 16 H 8.836159 8.580707 8.354060 8.061132 6.862070 17 H 5.405328 5.452978 5.664910 5.790452 4.670540 18 H 3.732923 3.219634 3.328161 3.309019 2.244965 19 C 5.594170 4.397655 3.254817 2.389882 2.361188 20 C 5.168339 3.785482 2.548473 1.536441 2.381413 21 O 6.221894 4.706149 3.667419 2.373526 3.072180 22 H 7.042593 5.571096 4.434235 3.212503 3.779660 23 H 5.244974 4.016930 2.622501 2.199573 3.290692 24 H 5.304392 4.361706 3.179394 2.830401 2.841351 25 H 6.683949 5.475361 4.306834 3.355586 3.285974 26 H 6.187939 4.882406 4.264599 2.989550 2.069500 27 H 4.201282 2.609599 2.149882 1.094337 2.055688 28 H 2.797136 2.088739 1.095438 2.165438 2.683662 29 H 3.059544 2.072487 1.095583 2.166691 3.378104 30 O 1.622599 2.493945 3.053266 4.186683 4.078873 31 H 2.157137 3.294423 4.006111 5.093881 4.854777 32 O 1.621526 2.509020 2.954615 4.437227 5.092708 33 H 2.154930 3.272977 3.882639 5.333945 5.974152 34 O 1.474196 2.610753 3.943203 4.980132 5.080275 6 7 8 9 10 6 C 0.000000 7 N 1.472995 0.000000 8 C 2.484177 1.357756 0.000000 9 C 3.728912 2.360858 1.361257 0.000000 10 C 4.164852 2.695939 2.379133 1.434267 0.000000 11 N 3.706609 2.392894 2.775885 2.427810 1.321232 12 C 2.460807 1.434736 2.438045 2.801580 2.330010 13 O 2.653720 2.280982 3.523244 4.025907 3.476329 14 N 5.523426 4.055155 3.623156 2.414191 1.359312 15 H 6.129086 4.664758 3.968095 2.626985 2.070265 16 H 6.034481 4.606768 4.410078 3.316286 2.034570 17 H 4.614518 3.348569 2.133208 1.083357 2.211250 18 H 2.643033 2.075842 1.082729 2.155774 3.396892 19 C 1.535922 2.522639 3.521023 4.683664 5.002903 20 C 2.390880 3.689085 4.450712 5.746149 6.300749 21 O 3.022435 4.473344 5.389526 6.697004 7.146390 22 H 3.392224 4.760280 5.826803 7.067661 7.342278 23 H 3.350851 4.493154 5.156056 6.396843 6.968477 24 H 2.168255 2.609050 3.355451 4.379189 4.728031 25 H 2.190678 3.025563 4.224045 5.253445 5.291966 26 H 1.093791 2.072240 3.191454 4.313937 4.546907 27 H 3.105715 4.345639 4.679403 6.029734 6.913274 28 H 3.314826 3.755277 3.624616 4.718017 5.710596 29 H 4.264030 5.128835 5.157085 6.356225 7.361373 30 O 4.905695 4.700017 3.769593 4.333607 5.659442 31 H 5.653837 5.271360 4.173309 4.472435 5.825929 32 O 6.126280 6.458787 5.885326 6.717589 7.974708 33 H 7.055462 7.355342 6.702441 7.460366 8.756922 34 O 6.331946 6.464775 5.585175 6.262048 7.678724 11 12 13 14 15 11 N 0.000000 12 C 1.364978 0.000000 13 O 2.299097 1.227557 0.000000 14 N 2.284998 3.550907 4.583590 0.000000 15 H 3.205875 4.385311 5.483404 1.006815 0.000000 16 H 2.446167 3.808856 4.652800 1.009306 1.733907 17 H 3.404226 3.884616 5.109211 2.696320 2.487975 18 H 3.856329 3.391432 4.355913 4.555119 4.750351 19 C 4.414671 3.161465 3.027427 6.316496 6.991002 20 C 5.834620 4.569754 4.432263 7.637409 8.224535 21 O 6.530385 5.183267 4.789772 8.497921 9.133894 22 H 6.579200 5.224139 4.627974 8.666906 9.381135 23 H 6.538466 5.336033 5.200012 8.265204 8.839239 24 H 4.285664 3.241950 3.348629 5.969446 6.607253 25 H 4.457476 3.183576 2.644865 6.552728 7.334624 26 H 3.899042 2.609045 2.462298 5.869545 6.529014 27 H 6.725864 5.553928 5.674642 8.241815 8.642304 28 H 5.826174 4.993344 5.498995 6.888300 7.195066 29 H 7.372427 6.376096 6.673654 8.588692 8.902437 30 O 6.330031 5.971595 6.874307 6.527617 6.457599 31 H 6.662828 6.479643 7.474910 6.529427 6.311280 32 O 8.423320 7.786805 8.436090 8.954809 8.972436 33 H 9.279224 8.692552 9.375623 9.677277 9.620991 34 O 8.347154 7.863701 8.687347 8.560034 8.385129 16 17 18 19 20 16 H 0.000000 17 H 3.695020 0.000000 18 H 5.405539 2.516893 0.000000 19 C 6.766986 5.563103 3.643555 0.000000 20 C 8.165432 6.495852 4.215651 1.530500 0.000000 21 O 8.943779 7.503744 5.201802 2.460318 1.425668 22 H 9.019128 7.949648 5.791414 2.584749 1.953761 23 H 8.804906 7.089382 4.874303 2.199325 1.101062 24 H 6.466178 5.187910 3.500169 1.096549 2.175532 25 H 6.850586 6.222307 4.537841 1.091434 2.212714 26 H 6.259909 5.244848 3.448813 2.182553 2.887409 27 H 8.906374 6.559481 4.045919 3.278790 2.172316 28 H 7.661185 5.070798 2.990880 3.042408 2.805010 29 H 9.345183 6.700351 4.414642 3.829275 2.818416 30 O 7.479499 4.087468 2.906654 5.231251 5.254479 31 H 7.515653 3.992060 3.372878 6.087851 6.192402 32 O 9.863804 6.613638 4.957800 6.021622 5.417088 33 H 10.611317 7.253127 5.747854 6.989018 6.350024 34 O 9.532408 5.918075 4.525718 6.840567 6.385882 21 22 23 24 25 21 O 0.000000 22 H 0.970139 0.000000 23 H 2.086412 2.403464 0.000000 24 H 3.382940 3.499895 2.424708 0.000000 25 H 2.665526 2.386084 2.755285 1.768578 0.000000 26 H 3.002565 3.260559 3.941353 3.045733 2.407800 27 H 2.394004 3.355544 2.786523 3.868125 4.110025 28 H 4.142617 4.756454 2.782671 2.613869 4.088023 29 H 3.815234 4.545145 2.504758 3.742021 4.783870 30 O 6.484984 7.183514 5.381427 4.720771 6.277309 31 H 7.406986 8.107863 6.345740 5.554101 7.113718 32 O 6.521964 7.274056 5.156956 5.607524 7.065096 33 H 7.407454 8.178170 6.070010 6.574263 8.033804 34 O 7.293905 8.174444 6.557221 6.643487 7.929849 26 27 28 29 30 26 H 0.000000 27 H 3.451929 0.000000 28 H 4.335850 3.064207 0.000000 29 H 5.071914 2.506356 1.785727 0.000000 30 O 5.892566 4.822677 2.609149 3.722270 0.000000 31 H 6.609483 5.688427 3.570759 4.657948 0.970383 32 O 7.069815 4.756519 3.020622 2.797002 2.568271 33 H 7.982855 5.557365 3.988648 3.659905 3.171670 34 O 7.108266 5.062813 4.219969 4.316883 2.610615 31 32 33 34 31 H 0.000000 32 O 3.111923 0.000000 33 H 3.478701 0.970476 0.000000 34 O 2.639139 2.609196 2.616811 0.000000 Stoichiometry C9H14N3O7P Framework group C1[X(C9H14N3O7P)] Deg. of freedom 96 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 3.372627 -1.240218 -0.058894 2 8 0 2.674924 0.111138 -0.537681 3 6 0 2.055759 1.021922 0.395012 4 6 0 1.093762 1.903394 -0.388351 5 8 0 0.073005 1.096609 -1.000039 6 6 0 -1.206503 1.400900 -0.464242 7 7 0 -1.944992 0.145659 -0.243524 8 6 0 -1.371147 -1.076583 -0.386098 9 6 0 -2.109751 -2.209408 -0.230560 10 6 0 -3.499668 -2.033479 0.076526 11 7 0 -4.073951 -0.850529 0.204905 12 6 0 -3.342359 0.291033 0.047510 13 8 0 -3.792028 1.430077 0.132783 14 7 0 -4.290303 -3.124710 0.254967 15 1 0 -3.967754 -4.049375 0.021231 16 1 0 -5.281876 -2.971638 0.364739 17 1 0 -1.661171 -3.189474 -0.339688 18 1 0 -0.314291 -1.082024 -0.621319 19 6 0 -0.946847 2.204619 0.818594 20 6 0 0.364406 2.925503 0.497078 21 8 0 0.168703 4.087650 -0.305196 22 1 0 -0.473468 4.655762 0.148716 23 1 0 0.940497 3.170918 1.402742 24 1 0 -0.815984 1.520134 1.665220 25 1 0 -1.776423 2.873628 1.054091 26 1 0 -1.786826 1.985462 -1.183889 27 1 0 1.638129 2.416144 -1.187303 28 1 0 1.520731 0.459558 1.167978 29 1 0 2.838254 1.626638 0.866522 30 8 0 2.131941 -2.020789 0.636975 31 1 0 2.232238 -2.978450 0.516690 32 8 0 4.291979 -0.742185 1.180503 33 1 0 5.149588 -1.195928 1.159373 34 8 0 4.089946 -2.012304 -1.089714 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4128379 0.1995059 0.1425011 Standard basis: 6-31G(d) (6D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 332 symmetry adapted basis functions of A symmetry. 332 basis functions, 640 primitive gaussians, 332 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1845.5946998215 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 332 RedAO= T EigKep= 1.16D-03 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-13362/484748/Gau-9705.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999998 -0.001405 0.001237 0.000999 Ang= -0.24 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) = -1383.63361051 A.U. after 12 cycles NFock= 12 Conv=0.41D-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 -0.001263458 0.001006463 0.001699064 2 8 -0.000132970 -0.000162935 -0.000986110 3 6 0.000190019 -0.000137003 0.000174027 4 6 -0.001389002 -0.001053379 -0.000334704 5 8 0.000886477 0.000400016 0.000385008 6 6 -0.000585775 0.001598051 -0.000344137 7 7 -0.000953572 -0.000151659 -0.000472511 8 6 0.000819239 0.000547135 -0.000540072 9 6 0.000737611 -0.000754651 -0.000075598 10 6 -0.002039786 0.001877154 0.000168048 11 7 0.000455369 -0.000043480 0.000844471 12 6 -0.000329102 -0.000777794 0.001172405 13 8 0.000740191 0.000352392 -0.000566659 14 7 0.001527069 -0.001491053 -0.001339451 15 1 -0.000538952 -0.000049478 -0.000104160 16 1 -0.000183002 -0.000077075 0.000523536 17 1 0.000068399 0.000124490 -0.000054874 18 1 -0.000270190 0.000057696 0.000403431 19 6 -0.000052550 -0.000944676 -0.000104531 20 6 0.000155004 0.001090169 0.001370420 21 8 0.000346114 -0.001053523 -0.001211128 22 1 0.000112824 0.000299086 0.000191010 23 1 -0.000053104 -0.000105967 0.000149520 24 1 -0.000160821 0.000188137 -0.000088217 25 1 0.000018004 -0.000087756 0.000173653 26 1 0.000367530 -0.000019140 -0.000011053 27 1 0.000215852 0.000252589 0.000080260 28 1 -0.000046543 0.000118798 -0.000096090 29 1 -0.000237409 -0.000096472 0.000000325 30 8 0.001348240 -0.000889662 0.000254679 31 1 -0.000308157 -0.000143221 -0.000493055 32 8 0.001606722 -0.000646995 -0.000480342 33 1 -0.000520349 0.000755839 -0.000139214 34 8 -0.000529920 0.000017903 -0.000147953 ------------------------------------------------------------------- Cartesian Forces: Max 0.002039786 RMS 0.000707712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001831340 RMS 0.000356178 Search for a local minimum. Step number 9 out of a maximum of 192 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 DE= -2.66D-04 DEPred=-2.07D-04 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 3.14D-01 DXNew= 2.1982D+00 9.4288D-01 Trust test= 1.28D+00 RLast= 3.14D-01 DXMaxT set to 1.31D+00 ITU= 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00198 0.00492 0.00652 0.00814 0.00950 Eigenvalues --- 0.01349 0.01460 0.01517 0.01587 0.01884 Eigenvalues --- 0.02016 0.02022 0.02178 0.02358 0.02508 Eigenvalues --- 0.02662 0.03167 0.03173 0.03185 0.03686 Eigenvalues --- 0.04426 0.05176 0.05368 0.05484 0.05609 Eigenvalues --- 0.05813 0.05847 0.06196 0.06855 0.07138 Eigenvalues --- 0.07202 0.07726 0.08266 0.09205 0.11267 Eigenvalues --- 0.11955 0.13108 0.13486 0.13768 0.15021 Eigenvalues --- 0.15677 0.15908 0.15996 0.16001 0.16002 Eigenvalues --- 0.16033 0.16136 0.16474 0.17021 0.18435 Eigenvalues --- 0.20744 0.21564 0.21625 0.22188 0.22667 Eigenvalues --- 0.24154 0.24778 0.24924 0.25032 0.25316 Eigenvalues --- 0.27837 0.29387 0.30054 0.30210 0.31628 Eigenvalues --- 0.34005 0.34063 0.34077 0.34176 0.34250 Eigenvalues --- 0.34366 0.34561 0.35100 0.35780 0.36702 Eigenvalues --- 0.37853 0.39160 0.41011 0.42158 0.42951 Eigenvalues --- 0.43996 0.45193 0.45240 0.45638 0.46610 Eigenvalues --- 0.48045 0.48367 0.49124 0.50635 0.51209 Eigenvalues --- 0.52697 0.53288 0.56949 0.63055 0.75658 Eigenvalues --- 0.90036 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 RFO step: Lambda=-3.03872756D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.32442 0.09810 -0.42252 Iteration 1 RMS(Cart)= 0.02374773 RMS(Int)= 0.00090098 Iteration 2 RMS(Cart)= 0.00090337 RMS(Int)= 0.00039131 Iteration 3 RMS(Cart)= 0.00000307 RMS(Int)= 0.00039130 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01303 -0.00070 0.00429 -0.00244 0.00185 3.01488 R2 3.06627 0.00137 -0.00434 0.00406 -0.00028 3.06599 R3 3.06424 0.00105 -0.00328 0.00313 -0.00015 3.06409 R4 2.78583 0.00053 -0.00163 0.00119 -0.00043 2.78539 R5 2.72724 -0.00001 -0.00037 0.00039 0.00002 2.72726 R6 2.87592 0.00020 -0.00048 0.00089 0.00042 2.87634 R7 2.07008 -0.00008 0.00066 -0.00054 0.00011 2.07019 R8 2.07035 -0.00019 0.00026 -0.00060 -0.00034 2.07002 R9 2.71688 -0.00100 0.00302 -0.00274 0.00029 2.71717 R10 2.90345 0.00065 -0.00211 0.00296 0.00086 2.90431 R11 2.06800 0.00006 -0.00027 0.00029 0.00002 2.06802 R12 2.68368 -0.00066 0.00246 -0.00322 -0.00076 2.68293 R13 2.78356 0.00037 -0.00192 0.00268 0.00076 2.78432 R14 2.90247 -0.00046 0.00035 -0.00078 -0.00043 2.90204 R15 2.06697 -0.00016 -0.00066 -0.00026 -0.00092 2.06605 R16 2.56579 -0.00017 0.00176 -0.00124 0.00053 2.56632 R17 2.71126 0.00068 -0.00575 0.00427 -0.00148 2.70978 R18 2.57240 0.00045 -0.00142 0.00152 0.00011 2.57251 R19 2.04606 -0.00005 0.00017 -0.00007 0.00010 2.04616 R20 2.71037 -0.00027 0.00173 -0.00198 -0.00024 2.71013 R21 2.04725 0.00000 0.00012 0.00001 0.00013 2.04738 R22 2.49677 0.00101 -0.00322 0.00250 -0.00073 2.49604 R23 2.56873 0.00183 -0.00036 0.00422 0.00386 2.57258 R24 2.57943 -0.00006 0.00279 -0.00098 0.00180 2.58124 R25 2.31975 -0.00017 -0.00044 0.00011 -0.00033 2.31942 R26 1.90260 0.00037 -0.00006 0.00095 0.00090 1.90350 R27 1.90731 0.00033 -0.00000 0.00086 0.00085 1.90816 R28 2.89223 0.00013 -0.00114 0.00134 0.00019 2.89242 R29 2.07218 -0.00007 0.00000 -0.00027 -0.00026 2.07192 R30 2.06251 0.00018 0.00093 -0.00028 0.00065 2.06316 R31 2.69412 -0.00131 0.00298 -0.00415 -0.00117 2.69295 R32 2.08071 -0.00015 0.00010 -0.00043 -0.00033 2.08038 R33 1.83330 0.00014 -0.00004 0.00023 0.00019 1.83349 R34 1.83376 0.00058 -0.00089 0.00141 0.00052 1.83427 R35 1.83393 0.00061 -0.00087 0.00148 0.00061 1.83454 A1 1.77411 0.00052 0.00259 0.00313 0.00576 1.77987 A2 1.78985 0.00051 0.00444 0.00301 0.00748 1.79733 A3 2.03403 -0.00053 -0.00306 -0.00197 -0.00504 2.02899 A4 1.82707 -0.00096 -0.00471 -0.00529 -0.01002 1.81705 A5 2.00422 0.00026 0.00122 0.00074 0.00195 2.00617 A6 2.00363 0.00021 -0.00018 0.00047 0.00028 2.00391 A7 2.12769 0.00062 -0.00323 0.00357 0.00034 2.12803 A8 1.87975 0.00022 -0.00050 0.00097 0.00047 1.88022 A9 1.91940 -0.00018 0.00281 -0.00048 0.00233 1.92173 A10 1.89658 -0.00010 -0.00001 -0.00185 -0.00186 1.89472 A11 1.93031 0.00024 -0.00242 0.00246 0.00003 1.93034 A12 1.93190 -0.00021 0.00112 -0.00142 -0.00030 1.93160 A13 1.90553 0.00002 -0.00091 0.00024 -0.00066 1.90487 A14 1.92066 0.00016 -0.00131 0.00254 0.00122 1.92188 A15 1.97006 -0.00005 0.00239 -0.00070 0.00169 1.97176 A16 1.91001 -0.00001 -0.00119 -0.00104 -0.00225 1.90776 A17 1.85611 -0.00009 0.00059 -0.00071 -0.00012 1.85599 A18 1.88125 0.00005 -0.00248 0.00269 0.00021 1.88145 A19 1.92322 -0.00005 0.00183 -0.00256 -0.00073 1.92249 A20 1.93791 0.00018 -0.00175 0.00072 -0.00104 1.93687 A21 1.90249 0.00016 0.00143 -0.00025 0.00118 1.90367 A22 1.84931 0.00032 0.00017 -0.00005 0.00012 1.84942 A23 1.92229 0.00003 0.00186 0.00025 0.00212 1.92441 A24 1.98835 -0.00053 -0.00124 0.00009 -0.00115 1.98720 A25 1.86296 0.00012 -0.00067 0.00038 -0.00030 1.86266 A26 1.93859 -0.00009 -0.00136 -0.00042 -0.00178 1.93681 A27 2.14063 0.00027 0.00115 -0.00145 -0.00047 2.14016 A28 2.01789 -0.00054 -0.00324 0.00210 -0.00130 2.01659 A29 2.12251 0.00028 0.00133 0.00047 0.00162 2.12413 A30 2.10344 -0.00013 -0.00127 -0.00013 -0.00139 2.10205 A31 2.02626 -0.00021 -0.00091 -0.00220 -0.00312 2.02314 A32 2.15348 0.00034 0.00218 0.00233 0.00451 2.15799 A33 2.03555 0.00002 0.00026 -0.00005 0.00021 2.03575 A34 2.11375 -0.00012 0.00052 -0.00085 -0.00034 2.11341 A35 2.13388 0.00011 -0.00075 0.00088 0.00012 2.13400 A36 2.15537 0.00018 -0.00013 0.00112 0.00091 2.15628 A37 2.08667 0.00018 -0.00230 0.00125 -0.00111 2.08556 A38 2.04114 -0.00036 0.00242 -0.00242 -0.00006 2.04108 A39 2.09974 -0.00021 -0.00026 -0.00043 -0.00074 2.09900 A40 2.04954 -0.00013 0.00012 -0.00067 -0.00061 2.04893 A41 2.05430 -0.00025 0.00092 0.00118 0.00209 2.05639 A42 2.17934 0.00038 -0.00100 -0.00048 -0.00148 2.17786 A43 2.11819 -0.00004 -0.00443 -0.00258 -0.00990 2.10829 A44 2.05325 -0.00036 -0.00191 -0.00542 -0.01023 2.04302 A45 2.07062 0.00021 -0.00549 -0.00052 -0.00915 2.06147 A46 1.78836 -0.00027 0.00032 -0.00196 -0.00165 1.78671 A47 1.91601 0.00005 0.00141 0.00036 0.00177 1.91778 A48 1.95247 0.00009 -0.00099 -0.00018 -0.00117 1.95130 A49 1.93260 0.00007 0.00208 -0.00120 0.00088 1.93348 A50 1.99085 0.00003 -0.00154 0.00083 -0.00071 1.99014 A51 1.88256 0.00003 -0.00105 0.00193 0.00088 1.88345 A52 1.78690 -0.00020 0.00122 -0.00206 -0.00084 1.78606 A53 1.85787 0.00007 -0.00034 -0.00034 -0.00068 1.85719 A54 1.95403 0.00011 0.00038 0.00012 0.00051 1.95453 A55 1.96553 -0.00006 -0.00006 -0.00085 -0.00091 1.96462 A56 1.96108 0.00008 -0.00051 0.00171 0.00120 1.96228 A57 1.93157 -0.00000 -0.00054 0.00107 0.00053 1.93211 A58 1.88066 0.00039 -0.00127 0.00249 0.00122 1.88188 A59 1.92044 -0.00029 -0.00380 -0.00279 -0.00659 1.91385 A60 1.91855 -0.00016 -0.00522 -0.00172 -0.00694 1.91161 D1 1.05741 -0.00043 0.01357 -0.00388 0.00972 1.06713 D2 -0.82967 0.00030 0.01654 -0.00006 0.01645 -0.81322 D3 -3.03342 -0.00003 0.01525 -0.00176 0.01349 -3.01993 D4 2.57282 -0.00019 -0.06844 -0.00023 -0.06865 2.50417 D5 -1.85225 0.00025 -0.06415 0.00251 -0.06167 -1.91392 D6 0.36086 -0.00005 -0.06723 -0.00049 -0.06772 0.29314 D7 -2.44244 0.00060 0.09167 0.01387 0.10550 -2.33694 D8 1.99430 0.00017 0.08877 0.01110 0.09991 2.09421 D9 -0.21917 0.00044 0.09099 0.01392 0.10491 -0.11427 D10 -2.79774 -0.00036 0.03811 -0.01591 0.02219 -2.77554 D11 -0.69298 -0.00003 0.03651 -0.01262 0.02389 -0.66909 D12 1.39188 -0.00017 0.03706 -0.01373 0.02333 1.41521 D13 1.07122 0.00007 0.02047 -0.01005 0.01042 1.08164 D14 -3.14150 0.00003 0.02187 -0.00967 0.01220 -3.12929 D15 -0.99293 -0.00008 0.02502 -0.01422 0.01080 -0.98213 D16 -1.02665 0.00001 0.01877 -0.01151 0.00727 -1.01939 D17 1.04381 -0.00003 0.02017 -0.01113 0.00905 1.05286 D18 -3.09081 -0.00014 0.02332 -0.01567 0.00764 -3.08317 D19 -3.14090 -0.00004 0.02079 -0.01251 0.00828 -3.13262 D20 -1.07043 -0.00008 0.02219 -0.01213 0.01006 -1.06037 D21 1.07813 -0.00019 0.02534 -0.01668 0.00865 1.08679 D22 2.01448 -0.00002 0.00357 0.00209 0.00565 2.02013 D23 -0.12470 0.00000 0.00106 0.00191 0.00296 -0.12174 D24 -2.18692 0.00009 -0.00014 0.00390 0.00376 -2.18316 D25 -1.65676 -0.00008 -0.00113 -0.00016 -0.00130 -1.65805 D26 2.56029 0.00005 -0.00148 0.00186 0.00038 2.56068 D27 0.44747 -0.00005 -0.00082 0.00069 -0.00013 0.44734 D28 0.45093 0.00003 -0.00095 0.00209 0.00114 0.45207 D29 -1.61521 0.00016 -0.00130 0.00411 0.00282 -1.61239 D30 2.55515 0.00005 -0.00064 0.00294 0.00231 2.55746 D31 2.48522 0.00001 -0.00261 0.00357 0.00095 2.48617 D32 0.41909 0.00014 -0.00296 0.00559 0.00263 0.42172 D33 -1.69374 0.00004 -0.00230 0.00442 0.00212 -1.69162 D34 -2.40468 0.00022 0.00021 -0.00551 -0.00530 -2.40998 D35 -0.25799 -0.00014 -0.00036 -0.00558 -0.00594 -0.26393 D36 1.84009 -0.00004 -0.00087 -0.00597 -0.00685 1.83324 D37 0.13392 0.00018 -0.00885 0.01457 0.00574 0.13966 D38 -2.93802 -0.00009 0.01143 -0.00348 0.00793 -2.93010 D39 -1.92719 0.00000 -0.00927 0.01475 0.00550 -1.92169 D40 1.28405 -0.00026 0.01100 -0.00330 0.00769 1.29174 D41 2.20977 0.00036 -0.00625 0.01495 0.00872 2.21849 D42 -0.86217 0.00010 0.01402 -0.00310 0.01090 -0.85127 D43 0.53089 0.00014 -0.00033 0.00673 0.00640 0.53729 D44 -1.52324 0.00018 -0.00349 0.00897 0.00547 -1.51777 D45 2.67065 0.00005 -0.00249 0.00642 0.00393 2.67459 D46 2.62227 0.00024 0.00084 0.00644 0.00727 2.62954 D47 0.56814 0.00028 -0.00233 0.00868 0.00634 0.57449 D48 -1.52115 0.00015 -0.00132 0.00613 0.00481 -1.51635 D49 -1.55653 -0.00003 -0.00193 0.00668 0.00475 -1.55178 D50 2.67252 0.00001 -0.00510 0.00892 0.00382 2.67635 D51 0.58323 -0.00012 -0.00409 0.00638 0.00229 0.58552 D52 -3.08930 -0.00022 0.01219 -0.01236 -0.00009 -3.08939 D53 0.05645 -0.00029 0.01345 -0.01416 -0.00066 0.05580 D54 -0.02146 0.00003 -0.00931 0.00681 -0.00252 -0.02398 D55 3.12429 -0.00004 -0.00805 0.00500 -0.00309 3.12120 D56 3.09631 0.00013 -0.00177 -0.00146 -0.00318 3.09313 D57 -0.04179 -0.00047 0.00515 -0.00896 -0.00377 -0.04556 D58 0.02358 -0.00013 0.01827 -0.01922 -0.00093 0.02265 D59 -3.11452 -0.00073 0.02519 -0.02671 -0.00152 -3.11603 D60 0.00720 0.00014 -0.00259 0.00913 0.00653 0.01373 D61 -3.13888 0.00010 0.00089 0.00293 0.00380 -3.13508 D62 -3.13887 0.00021 -0.00394 0.01106 0.00713 -3.13174 D63 -0.00176 0.00017 -0.00046 0.00486 0.00440 0.00264 D64 0.00481 -0.00024 0.00587 -0.01376 -0.00792 -0.00312 D65 -3.13235 0.00024 0.01107 0.00253 0.01357 -3.11878 D66 -3.13224 -0.00019 0.00233 -0.00748 -0.00516 -3.13740 D67 0.01379 0.00028 0.00754 0.00880 0.01633 0.03012 D68 -0.00214 0.00014 0.00347 0.00124 0.00470 0.00257 D69 3.13513 -0.00032 -0.00160 -0.01465 -0.01629 3.11885 D70 -0.18881 -0.00056 -0.03996 -0.02398 -0.06341 -0.25222 D71 -3.02204 0.00009 0.02321 0.00719 0.02987 -2.99217 D72 2.95693 -0.00012 -0.03510 -0.00875 -0.04331 2.91362 D73 0.12370 0.00054 0.02808 0.02242 0.04997 0.17366 D74 -0.01150 0.00004 -0.01497 0.01479 -0.00018 -0.01168 D75 3.12632 0.00069 -0.02246 0.02289 0.00046 3.12678 D76 -0.58434 0.00005 0.00052 -0.00465 -0.00413 -0.58847 D77 1.40397 -0.00001 0.00077 -0.00654 -0.00577 1.39821 D78 -2.68367 0.00000 -0.00041 -0.00440 -0.00481 -2.68848 D79 1.45795 -0.00001 0.00323 -0.00581 -0.00258 1.45537 D80 -2.83692 -0.00006 0.00348 -0.00771 -0.00422 -2.84114 D81 -0.64138 -0.00005 0.00230 -0.00556 -0.00326 -0.64464 D82 -2.69792 0.00011 0.00233 -0.00358 -0.00126 -2.69917 D83 -0.70960 0.00005 0.00258 -0.00548 -0.00290 -0.71250 D84 1.48594 0.00006 0.00139 -0.00333 -0.00194 1.48400 D85 2.90097 0.00003 -0.01193 0.01069 -0.00124 2.89973 D86 0.95633 0.00025 -0.01315 0.01373 0.00058 0.95691 D87 -1.25507 0.00020 -0.01200 0.01126 -0.00074 -1.25581 Item Value Threshold Converged? Maximum Force 0.001831 0.000450 NO RMS Force 0.000356 0.000300 NO Maximum Displacement 0.193639 0.001800 NO RMS Displacement 0.023867 0.001200 NO Predicted change in Energy=-1.512375D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.185487 0.136629 -0.038325 2 8 0 0.186051 0.365630 1.540560 3 6 0 1.401782 0.325067 2.317216 4 6 0 1.017984 0.055097 3.765172 5 8 0 0.367070 -1.222343 3.874284 6 6 0 1.135487 -2.118540 4.662978 7 7 0 1.122721 -3.449072 4.030189 8 6 0 0.594528 -3.668975 2.798558 9 6 0 0.551529 -4.927436 2.281252 10 6 0 1.069796 -5.979857 3.106217 11 7 0 1.575142 -5.781725 4.310381 12 6 0 1.623504 -4.522757 4.838047 13 8 0 2.060441 -4.246455 5.951245 14 7 0 1.079902 -7.257197 2.635492 15 1 0 0.542537 -7.511421 1.822325 16 1 0 1.326731 -7.985798 3.289575 17 1 0 0.137989 -5.114063 1.297399 18 1 0 0.226719 -2.793575 2.278164 19 6 0 2.534692 -1.494579 4.769079 20 6 0 2.230837 0.004306 4.707749 21 8 0 1.790233 0.524577 5.959128 22 1 0 2.459492 0.302136 6.625446 23 1 0 3.078977 0.589323 4.319973 24 1 0 3.146300 -1.802851 3.912913 25 1 0 3.049909 -1.806815 5.679595 26 1 0 0.683435 -2.235974 5.651499 27 1 0 0.311395 0.820350 4.100910 28 1 0 2.063244 -0.462742 1.940472 29 1 0 1.906864 1.292694 2.225003 30 8 0 0.773416 -1.370631 -0.160186 31 1 0 0.329697 -1.836386 -0.887069 32 8 0 1.404832 1.078554 -0.543368 33 1 0 1.119434 1.592278 -1.316077 34 8 0 -1.096951 0.361411 -0.729268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.595406 0.000000 3 C 2.657717 1.443206 0.000000 4 C 3.894393 2.395296 1.522091 0.000000 5 O 4.145877 2.828550 2.426843 1.437862 0.000000 6 C 5.300051 4.101466 3.397753 2.354689 1.419743 7 N 5.503496 4.650543 4.154068 3.515737 2.356616 8 C 4.764226 4.245874 4.103136 3.870707 2.682337 9 C 5.582041 5.357120 5.320997 5.219697 4.037263 10 C 6.934086 6.595262 6.362767 6.071044 4.870081 11 N 7.474577 6.884145 6.426170 5.888647 4.736832 12 C 6.896143 6.069268 5.468560 4.740724 3.660628 13 O 7.655184 6.651227 5.876973 4.936495 4.040610 14 N 7.913150 7.752763 7.595764 7.399301 6.201790 15 H 7.879224 7.890145 7.898972 7.826423 6.617690 16 H 8.851620 8.608516 8.367890 8.060863 6.856176 17 H 5.418135 5.485295 5.676384 5.795215 4.673147 18 H 3.735495 3.244424 3.332901 3.309415 2.244119 19 C 5.593812 4.404523 3.256720 2.389503 2.360795 20 C 5.169738 3.787188 2.550464 1.536894 2.381798 21 O 6.220544 4.703447 3.667999 2.372809 3.069804 22 H 7.043035 5.570335 4.436228 3.212497 3.777718 23 H 5.250903 4.017985 2.625614 2.200203 3.291689 24 H 5.304742 4.369605 3.180822 2.829051 2.839472 25 H 6.684048 5.482044 4.308925 3.355659 3.286089 26 H 6.184764 4.890353 4.265254 2.986496 2.070272 27 H 4.197213 2.603435 2.148444 1.094349 2.055980 28 H 2.793001 2.090450 1.095496 2.165700 2.682095 29 H 3.069573 2.071016 1.095405 2.166535 3.378832 30 O 1.622450 2.500427 3.067207 4.183414 4.057592 31 H 2.152661 3.280684 4.011071 5.069003 4.800930 32 O 1.621447 2.517229 2.958157 4.445293 5.087900 33 H 2.150307 3.245958 3.858285 5.309644 5.952142 34 O 1.473966 2.607341 3.940311 4.976623 5.083732 6 7 8 9 10 6 C 0.000000 7 N 1.473397 0.000000 8 C 2.484461 1.358036 0.000000 9 C 3.728742 2.360212 1.361314 0.000000 10 C 4.163842 2.694698 2.379224 1.434140 0.000000 11 N 3.706284 2.392584 2.776855 2.427953 1.320848 12 C 2.459485 1.433952 2.438699 2.801803 2.330014 13 O 2.653902 2.281578 3.524461 4.026090 3.475665 14 N 5.524453 4.055715 3.624571 2.415047 1.361353 15 H 6.124055 4.659823 3.964861 2.624438 2.066898 16 H 6.028891 4.601305 4.405925 3.312285 2.030624 17 H 4.614681 3.348139 2.133116 1.083426 2.211263 18 H 2.639861 2.074148 1.082783 2.158442 3.398359 19 C 1.535695 2.521838 3.517838 4.680462 5.002874 20 C 2.389199 3.689557 4.451462 5.747177 6.302628 21 O 3.015753 4.467244 5.385610 6.692205 7.139033 22 H 3.385844 4.753301 5.821759 7.061215 7.333461 23 H 3.350721 4.496615 5.159486 6.401485 6.975968 24 H 2.169246 2.611259 3.351977 4.377007 4.733921 25 H 2.189908 3.021854 4.218639 5.246800 5.287476 26 H 1.093305 2.072010 3.193849 4.315082 4.543610 27 H 3.103566 4.346403 4.682983 6.033727 6.914289 28 H 3.318801 3.764262 3.629513 4.725982 5.725771 29 H 4.263245 5.133997 5.164237 6.366326 7.373412 30 O 4.894218 4.690541 3.750806 4.319804 5.657047 31 H 5.615329 5.235367 4.124604 4.431936 5.801933 32 O 6.115553 6.441770 5.862089 6.691675 7.953168 33 H 7.037011 7.348319 6.699741 7.467929 8.769058 34 O 6.341155 6.488386 5.616998 6.304967 7.721231 11 12 13 14 15 11 N 0.000000 12 C 1.365932 0.000000 13 O 2.298914 1.227382 0.000000 14 N 2.286379 3.553014 4.584783 0.000000 15 H 3.201334 4.381230 5.478322 1.007290 0.000000 16 H 2.441657 3.805062 4.648172 1.009756 1.729975 17 H 3.404297 3.884918 5.109486 2.696427 2.487274 18 H 3.857096 3.390292 4.354874 4.558456 4.750326 19 C 4.417099 3.163050 3.032368 6.314774 6.989594 20 C 5.836608 4.569478 4.432188 7.638607 8.225702 21 O 6.521815 5.173026 4.778684 8.491592 9.123987 22 H 6.569243 5.212798 4.615568 8.658320 9.369970 23 H 6.546133 5.340427 5.204154 8.270529 8.848380 24 H 4.296273 3.251565 3.362304 5.970904 6.613465 25 H 4.455289 3.181065 2.646637 6.546308 7.328572 26 H 3.894367 2.602847 2.455205 5.870789 6.520181 27 H 6.725201 5.551017 5.670575 8.245290 8.640820 28 H 5.843483 5.007298 5.513873 6.900336 7.211822 29 H 7.382834 6.381830 6.677622 8.599593 8.918294 30 O 6.331388 5.969998 6.875783 6.523910 6.457008 31 H 6.643065 6.455035 7.454291 6.508182 6.292228 32 O 8.405433 7.770594 8.424105 8.927232 8.951409 33 H 9.286583 8.690281 9.369647 9.691732 9.646746 34 O 8.383093 7.889928 8.708089 8.608338 8.436825 16 17 18 19 20 16 H 0.000000 17 H 3.691711 0.000000 18 H 5.402976 2.520801 0.000000 19 C 6.766390 5.558544 3.635765 0.000000 20 C 8.165193 6.496784 4.212780 1.530602 0.000000 21 O 8.931284 7.500393 5.196557 2.459152 1.425049 22 H 9.005611 7.944348 5.785115 2.584557 1.954110 23 H 8.812763 7.093235 4.873229 2.200134 1.100889 24 H 6.475200 5.182179 3.489685 1.096410 2.176155 25 H 6.845537 6.214564 4.529220 1.091778 2.212582 26 H 6.249239 5.247771 3.449478 2.180707 2.881661 27 H 8.901540 6.565592 4.048460 3.278474 2.172197 28 H 7.678470 5.074932 2.986577 3.047617 2.811413 29 H 9.357365 6.710879 4.418519 3.825621 2.815836 30 O 7.481138 4.067137 2.875621 5.235943 5.264154 31 H 7.500247 3.943580 3.308401 6.080365 6.189060 32 O 9.841749 6.583450 4.933799 6.009965 5.423147 33 H 10.629889 7.264193 5.740315 6.968555 6.327982 34 O 9.576075 5.967685 4.555292 6.845826 6.384579 21 22 23 24 25 21 O 0.000000 22 H 0.970241 0.000000 23 H 2.086117 2.404463 0.000000 24 H 3.382726 3.501500 2.427493 0.000000 25 H 2.664641 2.385561 2.755157 1.769313 0.000000 26 H 2.990030 3.247299 3.936227 3.045650 2.405237 27 H 2.393202 3.355018 2.785834 3.866938 4.110195 28 H 4.147160 4.763510 2.792952 2.619051 4.094030 29 H 3.814092 4.544282 2.501496 3.737331 4.779928 30 O 6.486273 7.189283 5.406372 4.733659 6.282970 31 H 7.387674 8.096121 6.368351 5.565448 7.107848 32 O 6.537421 7.287456 5.166642 5.585127 7.053857 33 H 7.383669 8.156470 6.050685 6.555717 8.013738 34 O 7.286775 8.169676 6.556307 6.651245 7.935438 26 27 28 29 30 26 H 0.000000 27 H 3.447297 0.000000 28 H 4.338196 3.063134 0.000000 29 H 5.068446 2.507519 1.785208 0.000000 30 O 5.876444 4.813605 2.626915 3.750617 0.000000 31 H 6.560310 5.651417 3.589856 4.686532 0.970656 32 O 7.062782 4.778241 2.996424 2.821661 2.558129 33 H 7.961955 5.531053 3.964719 3.639924 3.199164 34 O 7.115502 5.052196 4.218242 4.314847 2.611914 31 32 33 34 31 H 0.000000 32 O 3.125847 0.000000 33 H 3.544499 0.970796 0.000000 34 O 2.624982 2.609171 2.602257 0.000000 Stoichiometry C9H14N3O7P Framework group C1[X(C9H14N3O7P)] Deg. of freedom 96 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 3.379058 -1.236378 -0.060715 2 8 0 2.695378 0.125337 -0.533615 3 6 0 2.062921 1.026172 0.399840 4 6 0 1.095273 1.901483 -0.383901 5 8 0 0.076283 1.089915 -0.992560 6 6 0 -1.203402 1.396583 -0.459613 7 7 0 -1.945749 0.143243 -0.238348 8 6 0 -1.372436 -1.080571 -0.371964 9 6 0 -2.115080 -2.210783 -0.216150 10 6 0 -3.508156 -2.030119 0.072744 11 7 0 -4.080995 -0.846085 0.193408 12 6 0 -3.344406 0.293898 0.039642 13 8 0 -3.793189 1.433529 0.119034 14 7 0 -4.299475 -3.120838 0.266207 15 1 0 -3.984149 -4.040207 0.001705 16 1 0 -5.294035 -2.960375 0.334837 17 1 0 -1.667292 -3.192428 -0.314486 18 1 0 -0.314099 -1.084969 -0.600705 19 6 0 -0.945133 2.200298 0.823235 20 6 0 0.363196 2.925150 0.498263 21 8 0 0.161535 4.081585 -0.309669 22 1 0 -0.482942 4.649932 0.140883 23 1 0 0.939342 3.177322 1.401824 24 1 0 -0.811408 1.517379 1.670499 25 1 0 -1.776675 2.867724 1.057884 26 1 0 -1.782437 1.982446 -1.178501 27 1 0 1.637800 2.413485 -1.184599 28 1 0 1.530818 0.457552 1.170326 29 1 0 2.838374 1.636603 0.875190 30 8 0 2.125210 -2.034512 0.589816 31 1 0 2.205923 -2.982348 0.396771 32 8 0 4.261301 -0.775583 1.219288 33 1 0 5.150162 -1.160828 1.156374 34 8 0 4.124935 -1.983084 -1.089633 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4136489 0.1989836 0.1423233 Standard basis: 6-31G(d) (6D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 332 symmetry adapted basis functions of A symmetry. 332 basis functions, 640 primitive gaussians, 332 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1845.2635344534 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 332 RedAO= T EigKep= 1.16D-03 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-13362/484748/Gau-9705.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000815 0.000567 0.000052 Ang= -0.11 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) = -1383.63379047 A.U. after 11 cycles NFock= 11 Conv=0.57D-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 -0.000500225 0.000720041 0.001561534 2 8 -0.000139955 -0.000341576 -0.000805772 3 6 0.000160720 -0.000238159 0.000199204 4 6 -0.001382464 -0.000699761 -0.000350476 5 8 0.000844571 0.000461865 0.000162631 6 6 0.000018347 0.001172826 -0.000649358 7 7 -0.001370810 0.000367886 -0.000135713 8 6 0.001111018 0.000528640 0.000087729 9 6 -0.000094571 -0.000525153 0.000025181 10 6 0.000021764 0.001870026 -0.000958057 11 7 -0.000242601 0.000241841 0.001038895 12 6 -0.000283377 -0.001652336 0.000968469 13 8 0.000679286 0.000600595 -0.000549524 14 7 0.000892909 -0.001284913 -0.000762205 15 1 -0.000651326 -0.000100161 -0.000064335 16 1 -0.000075508 -0.000172123 0.000396293 17 1 0.000056806 0.000038997 0.000015652 18 1 -0.000196211 -0.000190445 0.000014727 19 6 0.000015885 -0.000704269 0.000369927 20 6 0.000068226 0.000735264 0.000982484 21 8 0.000276049 -0.000812960 -0.000820646 22 1 0.000089445 0.000286547 0.000063392 23 1 0.000015102 -0.000099642 0.000086099 24 1 -0.000179517 0.000142057 -0.000172159 25 1 0.000013954 -0.000058106 -0.000041105 26 1 0.000042848 -0.000015401 0.000158222 27 1 0.000185994 0.000227747 0.000178158 28 1 -0.000110621 0.000090352 -0.000119708 29 1 -0.000098371 -0.000041269 0.000033689 30 8 0.000812114 -0.000817443 0.000349865 31 1 0.000001276 -0.000057972 -0.000486476 32 8 0.001206126 -0.000372820 -0.000617285 33 1 -0.000207606 0.000577655 -0.000036396 34 8 -0.000979278 0.000122173 -0.000122937 ------------------------------------------------------------------- Cartesian Forces: Max 0.001870026 RMS 0.000597637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001611623 RMS 0.000319928 Search for a local minimum. Step number 10 out of a maximum of 192 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= -1.80D-04 DEPred=-1.51D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 2.45D-01 DXNew= 2.1982D+00 7.3567D-01 Trust test= 1.19D+00 RLast= 2.45D-01 DXMaxT set to 1.31D+00 ITU= 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00154 0.00485 0.00619 0.00795 0.00943 Eigenvalues --- 0.01347 0.01462 0.01504 0.01586 0.01851 Eigenvalues --- 0.02017 0.02042 0.02345 0.02464 0.02568 Eigenvalues --- 0.02872 0.03162 0.03173 0.03194 0.03703 Eigenvalues --- 0.04420 0.05209 0.05384 0.05479 0.05612 Eigenvalues --- 0.05823 0.05868 0.06196 0.06840 0.07157 Eigenvalues --- 0.07280 0.07754 0.08266 0.09195 0.11267 Eigenvalues --- 0.11950 0.13073 0.13571 0.13752 0.15012 Eigenvalues --- 0.15680 0.15945 0.16000 0.16001 0.16010 Eigenvalues --- 0.16057 0.16208 0.16489 0.17014 0.18440 Eigenvalues --- 0.20696 0.21576 0.21583 0.22185 0.22680 Eigenvalues --- 0.23905 0.24889 0.24967 0.25183 0.25493 Eigenvalues --- 0.27666 0.29502 0.30057 0.30198 0.31664 Eigenvalues --- 0.34058 0.34076 0.34120 0.34189 0.34266 Eigenvalues --- 0.34373 0.34566 0.35073 0.35782 0.36739 Eigenvalues --- 0.37686 0.39213 0.41010 0.41972 0.42942 Eigenvalues --- 0.44032 0.45185 0.45238 0.45719 0.46504 Eigenvalues --- 0.48068 0.48328 0.49143 0.50351 0.51209 Eigenvalues --- 0.52226 0.52997 0.56948 0.62869 0.76062 Eigenvalues --- 0.90025 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 RFO step: Lambda=-2.59457876D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.19991 -0.65858 -1.12203 0.58070 Iteration 1 RMS(Cart)= 0.03085869 RMS(Int)= 0.00146453 Iteration 2 RMS(Cart)= 0.00138045 RMS(Int)= 0.00055034 Iteration 3 RMS(Cart)= 0.00000554 RMS(Int)= 0.00055032 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00055032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01488 -0.00067 -0.00021 0.00091 0.00071 3.01559 R2 3.06599 0.00112 0.00246 -0.00051 0.00195 3.06793 R3 3.06409 0.00107 0.00184 0.00044 0.00228 3.06638 R4 2.78539 0.00093 0.00020 0.00017 0.00038 2.78577 R5 2.72726 -0.00008 0.00032 -0.00044 -0.00012 2.72715 R6 2.87634 0.00001 0.00071 -0.00038 0.00034 2.87667 R7 2.07019 -0.00009 -0.00033 0.00030 -0.00003 2.07015 R8 2.07002 -0.00008 -0.00081 0.00033 -0.00048 2.06953 R9 2.71717 -0.00100 -0.00085 -0.00191 -0.00275 2.71442 R10 2.90431 0.00052 0.00214 0.00145 0.00360 2.90791 R11 2.06802 0.00009 0.00023 0.00006 0.00029 2.06831 R12 2.68293 -0.00048 -0.00427 0.00224 -0.00204 2.68089 R13 2.78432 0.00022 0.00342 -0.00261 0.00081 2.78513 R14 2.90204 -0.00035 -0.00095 -0.00063 -0.00160 2.90045 R15 2.06605 0.00013 -0.00129 0.00072 -0.00057 2.06548 R16 2.56632 -0.00022 -0.00084 0.00077 -0.00008 2.56624 R17 2.70978 0.00082 0.00178 -0.00148 0.00030 2.71007 R18 2.57251 0.00037 0.00153 -0.00080 0.00072 2.57323 R19 2.04616 -0.00009 0.00022 -0.00008 0.00014 2.04630 R20 2.71013 -0.00029 -0.00166 -0.00001 -0.00167 2.70846 R21 2.04738 -0.00004 0.00022 -0.00024 -0.00002 2.04736 R22 2.49604 0.00092 0.00140 -0.00116 0.00025 2.49629 R23 2.57258 0.00161 0.00738 0.00055 0.00793 2.58052 R24 2.58124 -0.00031 0.00073 0.00086 0.00159 2.58283 R25 2.31942 -0.00012 -0.00010 -0.00069 -0.00079 2.31863 R26 1.90350 0.00042 0.00168 0.00044 0.00211 1.90562 R27 1.90816 0.00036 0.00153 0.00039 0.00193 1.91009 R28 2.89242 0.00010 0.00138 -0.00054 0.00084 2.89326 R29 2.07192 -0.00001 -0.00058 0.00037 -0.00021 2.07171 R30 2.06316 -0.00001 0.00029 0.00032 0.00061 2.06377 R31 2.69295 -0.00097 -0.00489 0.00152 -0.00337 2.68958 R32 2.08038 -0.00007 -0.00058 0.00014 -0.00044 2.07994 R33 1.83349 0.00004 0.00038 -0.00020 0.00018 1.83367 R34 1.83427 0.00039 0.00176 -0.00077 0.00099 1.83526 R35 1.83454 0.00040 0.00194 -0.00086 0.00108 1.83562 A1 1.77987 0.00038 0.00736 0.00087 0.00829 1.78816 A2 1.79733 0.00047 0.00976 0.00157 0.01138 1.80872 A3 2.02899 -0.00061 -0.00539 -0.00500 -0.01041 2.01858 A4 1.81705 -0.00085 -0.01380 -0.00261 -0.01642 1.80063 A5 2.00617 0.00033 0.00215 0.00274 0.00487 2.01104 A6 2.00391 0.00027 0.00033 0.00233 0.00266 2.00656 A7 2.12803 0.00042 0.00280 -0.00044 0.00237 2.13039 A8 1.88022 0.00009 0.00033 0.00040 0.00072 1.88095 A9 1.92173 -0.00021 0.00267 -0.00225 0.00041 1.92213 A10 1.89472 0.00004 -0.00352 0.00247 -0.00106 1.89366 A11 1.93034 0.00030 0.00049 0.00250 0.00299 1.93334 A12 1.93160 -0.00024 0.00011 -0.00273 -0.00262 1.92898 A13 1.90487 0.00001 -0.00011 -0.00040 -0.00051 1.90436 A14 1.92188 0.00003 0.00315 -0.00199 0.00117 1.92305 A15 1.97176 -0.00009 0.00133 -0.00120 0.00014 1.97190 A16 1.90776 0.00008 -0.00377 0.00254 -0.00122 1.90655 A17 1.85599 -0.00004 -0.00020 -0.00004 -0.00027 1.85573 A18 1.88145 0.00008 0.00292 -0.00091 0.00203 1.88348 A19 1.92249 -0.00007 -0.00320 0.00150 -0.00171 1.92078 A20 1.93687 0.00017 0.00016 -0.00198 -0.00186 1.93501 A21 1.90367 0.00011 -0.00120 0.00348 0.00229 1.90596 A22 1.84942 0.00023 -0.00105 0.00226 0.00117 1.85059 A23 1.92441 -0.00003 0.00251 0.00084 0.00336 1.92777 A24 1.98720 -0.00036 -0.00058 -0.00195 -0.00251 1.98469 A25 1.86266 0.00004 0.00256 -0.00448 -0.00193 1.86073 A26 1.93681 0.00000 -0.00217 0.00010 -0.00206 1.93475 A27 2.14016 0.00034 -0.00236 0.00287 0.00063 2.14080 A28 2.01659 -0.00029 -0.00014 -0.00139 -0.00141 2.01518 A29 2.12413 -0.00003 0.00235 -0.00058 0.00188 2.12601 A30 2.10205 0.00009 -0.00203 0.00088 -0.00119 2.10086 A31 2.02314 0.00011 -0.00595 0.00356 -0.00239 2.02075 A32 2.15799 -0.00020 0.00798 -0.00441 0.00357 2.16156 A33 2.03575 -0.00001 0.00025 -0.00034 -0.00010 2.03565 A34 2.11341 -0.00002 -0.00142 0.00115 -0.00027 2.11314 A35 2.13400 0.00003 0.00111 -0.00078 0.00034 2.13434 A36 2.15628 0.00005 0.00180 -0.00021 0.00162 2.15790 A37 2.08556 0.00030 -0.00012 0.00003 -0.00007 2.08549 A38 2.04108 -0.00034 -0.00189 0.00034 -0.00153 2.03955 A39 2.09900 -0.00007 -0.00138 0.00052 -0.00085 2.09815 A40 2.04893 -0.00002 -0.00128 -0.00001 -0.00127 2.04766 A41 2.05639 -0.00060 0.00412 -0.00426 -0.00012 2.05627 A42 2.17786 0.00062 -0.00288 0.00427 0.00139 2.17925 A43 2.10829 -0.00014 -0.01330 -0.00343 -0.02060 2.08769 A44 2.04302 -0.00020 -0.01623 -0.00046 -0.02060 2.02241 A45 2.06147 0.00011 -0.01139 -0.00259 -0.01852 2.04296 A46 1.78671 -0.00024 -0.00146 -0.00305 -0.00455 1.78216 A47 1.91778 -0.00004 0.00198 -0.00091 0.00108 1.91886 A48 1.95130 0.00014 -0.00256 0.00270 0.00017 1.95146 A49 1.93348 0.00005 -0.00026 0.00016 -0.00008 1.93341 A50 1.99014 0.00005 -0.00033 0.00108 0.00075 1.99089 A51 1.88345 0.00002 0.00248 -0.00011 0.00236 1.88581 A52 1.78606 -0.00015 -0.00344 0.00182 -0.00164 1.78441 A53 1.85719 0.00007 -0.00238 0.00224 -0.00016 1.85703 A54 1.95453 0.00008 0.00105 -0.00064 0.00043 1.95496 A55 1.96462 -0.00003 -0.00133 0.00004 -0.00129 1.96332 A56 1.96228 0.00005 0.00383 -0.00302 0.00081 1.96310 A57 1.93211 -0.00001 0.00159 -0.00004 0.00155 1.93366 A58 1.88188 0.00023 0.00222 0.00054 0.00277 1.88464 A59 1.91385 -0.00008 -0.01033 0.00245 -0.00788 1.90597 A60 1.91161 0.00011 -0.01023 0.00363 -0.00659 1.90501 D1 1.06713 -0.00043 0.01004 -0.00562 0.00447 1.07160 D2 -0.81322 0.00022 0.01963 -0.00357 0.01601 -0.79721 D3 -3.01993 -0.00010 0.01507 -0.00457 0.01050 -3.00942 D4 2.50417 -0.00005 -0.07960 0.00802 -0.07153 2.43264 D5 -1.91392 0.00032 -0.07077 0.00921 -0.06161 -1.97552 D6 0.29314 0.00024 -0.07954 0.01201 -0.06754 0.22560 D7 -2.33694 0.00045 0.12698 0.00589 0.13280 -2.20414 D8 2.09421 0.00016 0.12009 0.00525 0.12541 2.21962 D9 -0.11427 0.00020 0.12770 0.00220 0.12989 0.01563 D10 -2.77554 -0.00041 0.02216 -0.02198 0.00018 -2.77536 D11 -0.66909 -0.00011 0.02452 -0.02001 0.00451 -0.66458 D12 1.41521 -0.00020 0.02383 -0.02033 0.00349 1.41871 D13 1.08164 0.00003 0.00430 -0.00156 0.00274 1.08438 D14 -3.12929 -0.00005 0.00705 -0.00375 0.00330 -3.12600 D15 -0.98213 -0.00014 0.00110 -0.00080 0.00031 -0.98183 D16 -1.01939 0.00005 0.00055 -0.00053 0.00001 -1.01938 D17 1.05286 -0.00003 0.00331 -0.00273 0.00057 1.05343 D18 -3.08317 -0.00011 -0.00265 0.00023 -0.00242 -3.08559 D19 -3.13262 -0.00000 0.00029 0.00012 0.00041 -3.13222 D20 -1.06037 -0.00008 0.00304 -0.00208 0.00097 -1.05941 D21 1.08679 -0.00017 -0.00291 0.00088 -0.00202 1.08476 D22 2.02013 -0.00006 0.00743 0.00031 0.00774 2.02787 D23 -0.12174 0.00005 0.00411 0.00296 0.00705 -0.11469 D24 -2.18316 0.00011 0.00647 0.00170 0.00816 -2.17499 D25 -1.65805 -0.00000 -0.00249 0.00270 0.00021 -1.65785 D26 2.56068 0.00008 0.00154 0.00092 0.00246 2.56313 D27 0.44734 0.00000 0.00051 -0.00011 0.00040 0.44774 D28 0.45207 -0.00003 0.00207 -0.00052 0.00156 0.45363 D29 -1.61239 0.00004 0.00610 -0.00229 0.00381 -1.60857 D30 2.55746 -0.00003 0.00508 -0.00332 0.00176 2.55921 D31 2.48617 0.00000 0.00378 -0.00085 0.00293 2.48911 D32 0.42172 0.00008 0.00781 -0.00263 0.00519 0.42690 D33 -1.69162 0.00000 0.00679 -0.00366 0.00313 -1.68849 D34 -2.40998 0.00010 -0.00726 -0.00483 -0.01210 -2.42207 D35 -0.26393 -0.00012 -0.00926 -0.00385 -0.01312 -0.27705 D36 1.83324 0.00000 -0.01111 -0.00194 -0.01305 1.82019 D37 0.13966 0.00021 0.00933 0.02222 0.03151 0.17117 D38 -2.93010 -0.00007 0.00310 0.00828 0.01139 -2.91871 D39 -1.92169 0.00006 0.01185 0.01821 0.03006 -1.89163 D40 1.29174 -0.00022 0.00562 0.00427 0.00993 1.30167 D41 2.21849 0.00026 0.01310 0.02256 0.03564 2.25413 D42 -0.85127 -0.00003 0.00687 0.00862 0.01552 -0.83575 D43 0.53729 0.00007 0.01065 0.00261 0.01326 0.55055 D44 -1.51777 0.00016 0.01083 0.00442 0.01526 -1.50251 D45 2.67459 0.00006 0.00804 0.00341 0.01146 2.68604 D46 2.62954 0.00016 0.00812 0.00730 0.01542 2.64496 D47 0.57449 0.00025 0.00830 0.00911 0.01741 0.59190 D48 -1.51635 0.00015 0.00550 0.00811 0.01361 -1.50273 D49 -1.55178 -0.00003 0.00947 0.00018 0.00965 -1.54213 D50 2.67635 0.00005 0.00965 0.00199 0.01164 2.68799 D51 0.58552 -0.00004 0.00685 0.00098 0.00784 0.59336 D52 -3.08939 -0.00020 -0.00849 -0.00200 -0.01059 -3.09998 D53 0.05580 -0.00029 -0.00895 -0.00957 -0.01858 0.03722 D54 -0.02398 0.00009 -0.00215 0.01277 0.01066 -0.01333 D55 3.12120 -0.00000 -0.00261 0.00520 0.00267 3.12386 D56 3.09313 0.00021 -0.00540 0.00227 -0.00320 3.08993 D57 -0.04556 -0.00039 -0.00476 0.00063 -0.00417 -0.04973 D58 0.02265 -0.00009 -0.01137 -0.01169 -0.02308 -0.00042 D59 -3.11603 -0.00069 -0.01073 -0.01333 -0.02405 -3.14009 D60 0.01373 -0.00007 0.01246 -0.00988 0.00259 0.01632 D61 -3.13508 -0.00004 0.00425 -0.00520 -0.00092 -3.13599 D62 -3.13174 0.00003 0.01293 -0.00169 0.01124 -3.12050 D63 0.00264 0.00005 0.00472 0.00300 0.00773 0.01037 D64 -0.00312 0.00008 -0.01039 0.00691 -0.00346 -0.00658 D65 -3.11878 -0.00009 -0.00362 -0.00077 -0.00434 -3.12312 D66 -3.13740 0.00005 -0.00207 0.00216 0.00010 -3.13731 D67 0.03012 -0.00012 0.00470 -0.00552 -0.00079 0.02933 D68 0.00257 -0.00008 -0.00317 -0.00641 -0.00958 -0.00701 D69 3.11885 0.00009 -0.00984 0.00109 -0.00870 3.11015 D70 -0.25222 -0.00034 -0.07258 -0.01485 -0.08639 -0.33861 D71 -2.99217 0.00026 0.05067 0.00334 0.05300 -2.93917 D72 2.91362 -0.00050 -0.06625 -0.02202 -0.08726 2.82636 D73 0.17366 0.00010 0.05700 -0.00383 0.05213 0.22580 D74 -0.01168 0.00009 0.01368 0.00832 0.02199 0.01031 D75 3.12678 0.00073 0.01300 0.01007 0.02303 -3.13337 D76 -0.58847 0.00011 -0.00701 -0.00063 -0.00761 -0.59608 D77 1.39821 0.00009 -0.01225 0.00299 -0.00924 1.38896 D78 -2.68848 0.00008 -0.00806 0.00052 -0.00753 -2.69601 D79 1.45537 -0.00005 -0.00560 -0.00325 -0.00884 1.44654 D80 -2.84114 -0.00006 -0.01084 0.00037 -0.01047 -2.85160 D81 -0.64464 -0.00007 -0.00666 -0.00209 -0.00875 -0.65339 D82 -2.69917 0.00006 -0.00278 -0.00248 -0.00525 -2.70442 D83 -0.71250 0.00004 -0.00802 0.00114 -0.00688 -0.71938 D84 1.48400 0.00003 -0.00384 -0.00133 -0.00517 1.47883 D85 2.89973 0.00006 0.00161 0.01354 0.01515 2.91488 D86 0.95691 0.00022 0.00768 0.01011 0.01779 0.97471 D87 -1.25581 0.00020 0.00232 0.01415 0.01647 -1.23934 Item Value Threshold Converged? Maximum Force 0.001612 0.000450 NO RMS Force 0.000320 0.000300 NO Maximum Displacement 0.166968 0.001800 NO RMS Displacement 0.030873 0.001200 NO Predicted change in Energy=-1.229253D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.186020 0.156062 -0.048595 2 8 0 0.186829 0.374123 1.532217 3 6 0 1.400884 0.329168 2.311134 4 6 0 1.015230 0.049040 3.756853 5 8 0 0.369035 -1.229773 3.858510 6 6 0 1.135585 -2.121672 4.651937 7 7 0 1.123000 -3.457466 4.029310 8 6 0 0.628098 -3.681198 2.784654 9 6 0 0.595300 -4.942819 2.273326 10 6 0 1.083756 -5.991784 3.119083 11 7 0 1.557386 -5.790185 4.335644 12 6 0 1.609894 -4.526028 4.852582 13 8 0 2.039629 -4.240863 5.965890 14 7 0 1.097877 -7.276561 2.656617 15 1 0 0.515459 -7.530796 1.873648 16 1 0 1.277344 -7.992151 3.347550 17 1 0 0.207713 -5.133621 1.279767 18 1 0 0.271532 -2.806407 2.255335 19 6 0 2.535815 -1.501462 4.754197 20 6 0 2.227756 -0.002604 4.702905 21 8 0 1.781881 0.504753 5.955690 22 1 0 2.455863 0.294081 6.621211 23 1 0 3.074319 0.588160 4.321106 24 1 0 3.142411 -1.803508 3.892407 25 1 0 3.054870 -1.818715 5.661180 26 1 0 0.686627 -2.234205 5.642105 27 1 0 0.307214 0.811902 4.095511 28 1 0 2.065912 -0.452505 1.927992 29 1 0 1.902740 1.299061 2.228680 30 8 0 0.767133 -1.352846 -0.194178 31 1 0 0.270585 -1.821126 -0.885078 32 8 0 1.418483 1.078016 -0.562453 33 1 0 1.098869 1.680634 -1.254011 34 8 0 -1.099845 0.402156 -0.726199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.595781 0.000000 3 C 2.659734 1.443144 0.000000 4 C 3.896213 2.396024 1.522269 0.000000 5 O 4.149639 2.831488 2.426805 1.436407 0.000000 6 C 5.308931 4.106311 3.399465 2.351096 1.418664 7 N 5.528546 4.668294 4.167486 3.518726 2.358018 8 C 4.790334 4.267195 4.111503 3.874238 2.688822 9 C 5.617598 5.383862 5.333315 5.224543 4.043601 10 C 6.973960 6.621737 6.380265 6.074784 4.871789 11 N 7.513990 6.909148 6.447450 5.892833 4.736791 12 C 6.926104 6.087809 5.484120 4.741887 3.659673 13 O 7.677424 6.662464 5.886460 4.932799 4.037152 14 N 7.962006 7.786351 7.619599 7.408224 6.208011 15 H 7.930405 7.919111 7.921768 7.826247 6.607874 16 H 8.894839 8.630134 8.386524 8.055867 6.842212 17 H 5.453967 5.513566 5.685898 5.800691 4.681449 18 H 3.753882 3.262798 3.333224 3.310774 2.250656 19 C 5.597833 4.406440 3.256966 2.389756 2.360298 20 C 5.174032 3.789534 2.552323 1.538799 2.381972 21 O 6.222523 4.704081 3.668620 2.372828 3.066412 22 H 7.046811 5.572503 4.437451 3.215590 3.782790 23 H 5.255784 4.020114 2.628202 2.202017 3.292026 24 H 5.302043 4.364406 3.175161 2.824042 2.832302 25 H 6.688167 5.484755 4.309510 3.357842 3.287884 26 H 6.192580 4.893297 4.263380 2.979155 2.071463 27 H 4.197431 2.603195 2.147824 1.094502 2.056315 28 H 2.794860 2.090671 1.095478 2.167997 2.685226 29 H 3.072386 2.070005 1.095148 2.164610 3.376921 30 O 1.623480 2.509903 3.083408 4.199700 4.074053 31 H 2.148517 3.266411 4.014612 5.059598 4.781319 32 O 1.622656 2.529837 2.969610 4.458453 5.096287 33 H 2.147240 3.209649 3.824648 5.270469 5.927984 34 O 1.474165 2.599377 3.935019 4.969506 5.083342 6 7 8 9 10 6 C 0.000000 7 N 1.473828 0.000000 8 C 2.485239 1.357996 0.000000 9 C 3.729419 2.359707 1.361697 0.000000 10 C 4.162943 2.693106 2.378712 1.433255 0.000000 11 N 3.706203 2.392511 2.777944 2.428331 1.320980 12 C 2.458893 1.434109 2.440079 2.802798 2.330296 13 O 2.652308 2.281285 3.525040 4.026643 3.476166 14 N 5.527713 4.058375 3.628184 2.417819 1.365550 15 H 6.112452 4.648441 3.957527 2.619875 2.059764 16 H 6.015318 4.588245 4.395758 3.304174 2.022657 17 H 4.615659 3.347720 2.133293 1.083415 2.210651 18 H 2.638020 2.072646 1.082856 2.160880 3.398881 19 C 1.534849 2.519416 3.502818 4.665111 4.994503 20 C 2.384510 3.689213 4.446420 5.742255 6.299802 21 O 3.002595 4.454688 5.376697 6.681603 7.123111 22 H 3.384825 4.750640 5.819170 7.056268 7.325276 23 H 3.348332 4.501098 5.154814 6.397708 6.978744 24 H 2.169209 2.613875 3.327854 4.354822 4.730512 25 H 2.189523 3.013408 4.199103 5.223702 5.268970 26 H 1.093004 2.070723 3.203473 4.323609 4.543429 27 H 3.098656 4.347113 4.691404 6.043192 6.917122 28 H 3.327387 3.786081 3.636708 4.737603 5.750386 29 H 4.261703 5.145368 5.170764 6.377496 7.390533 30 O 4.920537 4.732221 3.783384 4.359589 5.709439 31 H 5.612226 5.249326 4.129724 4.452631 5.838574 32 O 6.124369 6.460819 5.871793 6.705947 7.977958 33 H 7.024180 7.369812 6.729167 7.521025 8.831205 34 O 6.347536 6.515565 5.655587 6.359201 7.774110 11 12 13 14 15 11 N 0.000000 12 C 1.366775 0.000000 13 O 2.300143 1.226966 0.000000 14 N 2.289016 3.556664 4.588426 0.000000 15 H 3.190104 4.370408 5.467468 1.008408 0.000000 16 H 2.429693 3.793379 4.637774 1.010775 1.722123 17 H 3.404567 3.885909 5.110057 2.698204 2.488745 18 H 3.857983 3.390280 4.353395 4.563568 4.746055 19 C 4.418784 3.164650 3.036234 6.310252 6.980850 20 C 5.837840 4.567880 4.426439 7.640313 8.222551 21 O 6.503936 5.153172 4.752621 8.479422 9.101480 22 H 6.561202 5.203572 4.600914 8.653135 9.355919 23 H 6.556263 5.346206 5.205320 8.278327 8.857498 24 H 4.313045 3.268434 3.384695 5.971734 6.616502 25 H 4.446580 3.173535 2.643929 6.530337 7.309027 26 H 3.887165 2.593881 2.441747 5.874319 6.502649 27 H 6.723701 5.546497 5.659506 8.253412 8.636009 28 H 5.877603 5.035352 5.536873 6.930782 7.246314 29 H 7.403781 6.395489 6.684028 8.623934 8.945221 30 O 6.390131 6.020724 6.921440 6.582312 6.519687 31 H 6.683205 6.483131 7.477995 6.556660 6.345933 32 O 8.436992 7.795161 8.443669 8.959027 8.992312 33 H 9.341714 8.722057 9.384888 9.773657 9.745412 34 O 8.427825 7.921647 8.729146 8.673877 8.502949 16 17 18 19 20 16 H 0.000000 17 H 3.686602 0.000000 18 H 5.394120 2.524228 0.000000 19 C 6.759545 5.539341 3.615822 0.000000 20 C 8.159236 6.490438 4.204608 1.531048 0.000000 21 O 8.902490 7.492231 5.190141 2.457010 1.423266 22 H 8.987068 7.940097 5.783183 2.591545 1.954470 23 H 8.820355 7.085616 4.862727 2.200926 1.100654 24 H 6.486497 5.150533 3.453659 1.096300 2.176410 25 H 6.828161 6.188027 4.508025 1.092102 2.213746 26 H 6.226385 5.259844 3.459758 2.178253 2.870056 27 H 8.888867 6.579328 4.059518 3.279052 2.172747 28 H 7.712539 5.077987 2.977887 3.050992 2.815803 29 H 9.379212 6.719594 4.417739 3.823866 2.814561 30 O 7.542184 4.096306 2.891120 5.257065 5.285640 31 H 7.550514 3.957667 3.291348 6.085628 6.193794 32 O 9.878055 6.591219 4.933981 6.014059 5.435683 33 H 10.713029 7.324497 5.756173 6.949037 6.292258 34 O 9.628648 6.031454 4.589674 6.846644 6.380590 21 22 23 24 25 21 O 0.000000 22 H 0.970336 0.000000 23 H 2.085477 2.399886 0.000000 24 H 3.381752 3.509644 2.430740 0.000000 25 H 2.665659 2.396743 2.754855 1.771004 0.000000 26 H 2.966447 3.237449 3.925793 3.045951 2.404489 27 H 2.393585 3.356187 2.785287 3.862638 4.113524 28 H 4.149622 4.768203 2.797653 2.615910 4.096494 29 H 3.812628 4.539852 2.501244 3.732386 4.778074 30 O 6.503942 7.212053 5.429402 4.748180 6.303649 31 H 7.381723 8.099007 6.385134 5.574231 7.113771 32 O 6.553387 7.300393 5.179855 5.578609 7.057083 33 H 7.336824 8.110677 6.014801 6.542242 7.993200 34 O 7.277535 8.163283 6.552369 6.647798 7.936784 26 27 28 29 30 26 H 0.000000 27 H 3.437248 0.000000 28 H 4.344136 3.064292 0.000000 29 H 5.061064 2.503614 1.784663 0.000000 30 O 5.903005 4.826913 2.645949 3.767287 0.000000 31 H 6.553460 5.633866 3.606894 4.700530 0.971179 32 O 7.071276 4.796078 2.993990 2.841442 2.543417 33 H 7.940549 5.477116 3.951025 3.594571 3.230370 34 O 7.120195 5.039504 4.218673 4.307119 2.617000 31 32 33 34 31 H 0.000000 32 O 3.134769 0.000000 33 H 3.617248 0.971367 0.000000 34 O 2.616544 2.612580 2.597582 0.000000 Stoichiometry C9H14N3O7P Framework group C1[X(C9H14N3O7P)] Deg. of freedom 96 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 3.400235 -1.226879 -0.065932 2 8 0 2.704404 0.130536 -0.534717 3 6 0 2.066931 1.026984 0.399453 4 6 0 1.090735 1.895101 -0.382030 5 8 0 0.074621 1.078468 -0.985261 6 6 0 -1.203858 1.387811 -0.453840 7 7 0 -1.954436 0.137949 -0.237863 8 6 0 -1.380287 -1.088512 -0.339346 9 6 0 -2.128726 -2.214546 -0.177774 10 6 0 -3.526305 -2.025911 0.077987 11 7 0 -4.100111 -0.839483 0.168113 12 6 0 -3.355446 0.297478 0.023652 13 8 0 -3.797365 1.439606 0.099128 14 7 0 -4.327349 -3.114870 0.270916 15 1 0 -4.021512 -4.021281 -0.048100 16 1 0 -5.322357 -2.937126 0.265139 17 1 0 -1.681472 -3.198598 -0.251220 18 1 0 -0.319256 -1.095390 -0.555547 19 6 0 -0.946686 2.183651 0.833120 20 6 0 0.355495 2.917702 0.502058 21 8 0 0.141111 4.068349 -0.307717 22 1 0 -0.494276 4.642028 0.149152 23 1 0 0.933663 3.175778 1.402368 24 1 0 -0.802521 1.496566 1.675143 25 1 0 -1.781576 2.844808 1.075019 26 1 0 -1.781505 1.979689 -1.168446 27 1 0 1.628616 2.410403 -1.183955 28 1 0 1.544222 0.455134 1.173943 29 1 0 2.838904 1.645216 0.869767 30 8 0 2.160620 -2.049471 0.583980 31 1 0 2.227756 -2.983760 0.327495 32 8 0 4.269552 -0.783158 1.230375 33 1 0 5.191709 -1.062054 1.106287 34 8 0 4.156837 -1.948325 -1.105274 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4159624 0.1971203 0.1416308 Standard basis: 6-31G(d) (6D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 332 symmetry adapted basis functions of A symmetry. 332 basis functions, 640 primitive gaussians, 332 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1843.6591572653 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 332 RedAO= T EigKep= 1.17D-03 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-13362/484748/Gau-9705.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000436 0.000000 -0.000637 Ang= -0.09 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) = -1383.63398581 A.U. after 12 cycles NFock= 12 Conv=0.41D-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 0.000506672 0.000011783 0.000265421 2 8 0.000012197 -0.000356509 -0.000045427 3 6 0.000044467 0.000005413 0.000067170 4 6 -0.000507250 0.000046908 -0.000068803 5 8 0.000392306 -0.000102167 -0.000175704 6 6 0.000637435 -0.000369222 -0.000440211 7 7 -0.001411413 0.000767681 -0.000250650 8 6 0.000791376 0.000455490 0.001085347 9 6 -0.000079489 -0.000072495 -0.000249202 10 6 -0.000250284 0.000854718 -0.000218733 11 7 -0.000212939 0.000698862 0.000464426 12 6 0.000034185 -0.001606516 0.000083281 13 8 0.000409265 0.000197264 -0.000099920 14 7 0.000341464 -0.000545655 -0.000209892 15 1 -0.000355077 -0.000149476 -0.000177566 16 1 0.000192345 -0.000259783 0.000103489 17 1 0.000147098 -0.000049113 0.000018692 18 1 -0.000054166 -0.000288535 -0.000379595 19 6 -0.000115476 0.000129608 0.000595032 20 6 0.000163636 0.000126944 -0.000042830 21 8 -0.000097330 -0.000107740 -0.000001566 22 1 0.000067981 0.000130601 -0.000142219 23 1 0.000081151 0.000020295 -0.000026844 24 1 -0.000104148 0.000045267 -0.000185579 25 1 -0.000086481 0.000035322 -0.000265453 26 1 -0.000242948 0.000086962 0.000187618 27 1 0.000120969 0.000113140 0.000172364 28 1 -0.000125048 -0.000043279 0.000051167 29 1 0.000132517 0.000065500 -0.000069845 30 8 -0.000343492 -0.000039423 0.000598855 31 1 0.000418140 0.000027732 -0.000329793 32 8 0.000075075 -0.000173981 -0.000492290 33 1 0.000133409 0.000310818 0.000211063 34 8 -0.000716148 0.000033589 -0.000031804 ------------------------------------------------------------------- Cartesian Forces: Max 0.001606516 RMS 0.000374944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000996988 RMS 0.000200905 Search for a local minimum. Step number 11 out of a maximum of 192 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= -1.95D-04 DEPred=-1.23D-04 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 2.1982D+00 9.3618D-01 Trust test= 1.59D+00 RLast= 3.12D-01 DXMaxT set to 1.31D+00 ITU= 1 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00188 0.00464 0.00582 0.00779 0.00917 Eigenvalues --- 0.01326 0.01391 0.01465 0.01572 0.01771 Eigenvalues --- 0.02015 0.02061 0.02344 0.02509 0.02607 Eigenvalues --- 0.02968 0.03172 0.03180 0.03232 0.03711 Eigenvalues --- 0.04425 0.05226 0.05426 0.05508 0.05621 Eigenvalues --- 0.05825 0.05917 0.06211 0.06798 0.07068 Eigenvalues --- 0.07189 0.07701 0.08225 0.09170 0.11272 Eigenvalues --- 0.11938 0.13022 0.13593 0.13785 0.15191 Eigenvalues --- 0.15720 0.15965 0.15999 0.16001 0.16025 Eigenvalues --- 0.16068 0.16300 0.16531 0.17127 0.18519 Eigenvalues --- 0.20649 0.21528 0.21623 0.22249 0.22784 Eigenvalues --- 0.23709 0.24886 0.24995 0.25203 0.25449 Eigenvalues --- 0.27667 0.29417 0.30079 0.30162 0.31462 Eigenvalues --- 0.34059 0.34076 0.34123 0.34179 0.34276 Eigenvalues --- 0.34399 0.34556 0.35177 0.35784 0.36674 Eigenvalues --- 0.37504 0.39200 0.40883 0.42024 0.42930 Eigenvalues --- 0.44159 0.45167 0.45235 0.45564 0.46312 Eigenvalues --- 0.48073 0.48399 0.49398 0.49789 0.51209 Eigenvalues --- 0.51910 0.52982 0.56948 0.62663 0.75653 Eigenvalues --- 0.90042 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 RFO step: Lambda=-1.00354796D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.48777 -0.24041 -0.61841 0.17735 0.19371 Iteration 1 RMS(Cart)= 0.02317496 RMS(Int)= 0.00033180 Iteration 2 RMS(Cart)= 0.00044986 RMS(Int)= 0.00021746 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00021746 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01559 -0.00024 -0.00195 0.00086 -0.00108 3.01451 R2 3.06793 0.00001 0.00358 -0.00241 0.00117 3.06911 R3 3.06638 0.00033 0.00314 -0.00133 0.00181 3.06818 R4 2.78577 0.00064 0.00116 -0.00041 0.00075 2.78652 R5 2.72715 -0.00018 0.00016 -0.00077 -0.00061 2.72654 R6 2.87667 -0.00021 0.00059 -0.00128 -0.00069 2.87598 R7 2.07015 -0.00006 -0.00039 0.00020 -0.00019 2.06996 R8 2.06953 0.00012 -0.00043 0.00063 0.00021 2.06974 R9 2.71442 -0.00012 -0.00332 0.00157 -0.00175 2.71267 R10 2.90791 -0.00007 0.00334 -0.00212 0.00122 2.90913 R11 2.06831 0.00005 0.00031 -0.00006 0.00024 2.06855 R12 2.68089 -0.00016 -0.00231 0.00091 -0.00141 2.67948 R13 2.78513 -0.00007 0.00149 -0.00174 -0.00024 2.78489 R14 2.90045 0.00007 -0.00106 0.00043 -0.00063 2.89981 R15 2.06548 0.00026 0.00004 0.00043 0.00047 2.06595 R16 2.56624 -0.00049 -0.00093 -0.00053 -0.00145 2.56479 R17 2.71007 0.00084 0.00339 -0.00083 0.00255 2.71262 R18 2.57323 0.00024 0.00116 -0.00039 0.00079 2.57402 R19 2.04630 -0.00003 -0.00006 0.00018 0.00012 2.04642 R20 2.70846 -0.00021 -0.00190 0.00060 -0.00128 2.70718 R21 2.04736 -0.00006 -0.00008 -0.00011 -0.00019 2.04716 R22 2.49629 0.00025 0.00190 -0.00115 0.00075 2.49704 R23 2.58052 0.00100 0.00448 0.00056 0.00504 2.58556 R24 2.58283 -0.00058 -0.00060 -0.00038 -0.00100 2.58183 R25 2.31863 0.00010 -0.00020 -0.00008 -0.00028 2.31835 R26 1.90562 0.00038 0.00116 0.00049 0.00165 1.90727 R27 1.91009 0.00029 0.00104 0.00031 0.00135 1.91144 R28 2.89326 0.00012 0.00108 -0.00003 0.00105 2.89431 R29 2.07171 0.00008 -0.00011 0.00026 0.00015 2.07185 R30 2.06377 -0.00027 -0.00014 -0.00043 -0.00057 2.06320 R31 2.68958 -0.00011 -0.00344 0.00151 -0.00193 2.68766 R32 2.07994 0.00008 -0.00033 0.00048 0.00015 2.08008 R33 1.83367 -0.00008 0.00013 -0.00022 -0.00009 1.83358 R34 1.83526 0.00001 0.00104 -0.00065 0.00038 1.83565 R35 1.83562 -0.00000 0.00107 -0.00068 0.00040 1.83601 A1 1.78816 -0.00024 0.00338 -0.00384 -0.00047 1.78769 A2 1.80872 0.00009 0.00382 -0.00126 0.00255 1.81127 A3 2.01858 -0.00018 -0.00412 0.00005 -0.00407 2.01452 A4 1.80063 -0.00014 -0.00647 0.00184 -0.00462 1.79600 A5 2.01104 0.00026 0.00196 0.00136 0.00333 2.01437 A6 2.00656 0.00016 0.00151 0.00134 0.00286 2.00942 A7 2.13039 -0.00018 0.00318 -0.00267 0.00051 2.13090 A8 1.88095 -0.00018 0.00091 -0.00190 -0.00100 1.87995 A9 1.92213 -0.00005 -0.00136 -0.00130 -0.00266 1.91947 A10 1.89366 0.00016 -0.00068 0.00298 0.00230 1.89596 A11 1.93334 0.00003 0.00323 -0.00263 0.00059 1.93393 A12 1.92898 0.00006 -0.00232 0.00259 0.00027 1.92925 A13 1.90436 -0.00001 0.00013 0.00035 0.00049 1.90485 A14 1.92305 -0.00014 0.00150 -0.00239 -0.00088 1.92217 A15 1.97190 -0.00009 -0.00119 -0.00123 -0.00242 1.96948 A16 1.90655 0.00013 0.00001 0.00131 0.00132 1.90787 A17 1.85573 0.00008 -0.00060 0.00118 0.00057 1.85630 A18 1.88348 0.00008 0.00234 0.00024 0.00258 1.88606 A19 1.92078 -0.00007 -0.00189 0.00091 -0.00099 1.91979 A20 1.93501 0.00017 -0.00013 0.00075 0.00059 1.93560 A21 1.90596 -0.00018 0.00090 -0.00246 -0.00155 1.90441 A22 1.85059 -0.00019 0.00074 -0.00181 -0.00110 1.84949 A23 1.92777 0.00001 0.00074 -0.00028 0.00047 1.92824 A24 1.98469 0.00038 -0.00074 0.00230 0.00156 1.98625 A25 1.86073 -0.00007 -0.00116 0.00149 0.00033 1.86106 A26 1.93475 0.00004 -0.00040 0.00065 0.00026 1.93502 A27 2.14080 -0.00010 -0.00028 0.00034 -0.00004 2.14075 A28 2.01518 0.00045 0.00116 0.00052 0.00158 2.01677 A29 2.12601 -0.00035 0.00020 -0.00064 -0.00060 2.12541 A30 2.10086 0.00027 0.00013 0.00060 0.00070 2.10156 A31 2.02075 0.00035 -0.00074 0.00253 0.00179 2.02254 A32 2.16156 -0.00062 0.00061 -0.00311 -0.00250 2.15906 A33 2.03565 -0.00001 -0.00020 0.00001 -0.00020 2.03545 A34 2.11314 0.00008 -0.00038 0.00064 0.00026 2.11341 A35 2.13434 -0.00007 0.00056 -0.00061 -0.00005 2.13428 A36 2.15790 -0.00016 0.00095 -0.00099 -0.00009 2.15780 A37 2.08549 0.00019 0.00119 -0.00033 0.00086 2.08635 A38 2.03955 -0.00003 -0.00221 0.00133 -0.00088 2.03867 A39 2.09815 0.00019 -0.00028 0.00086 0.00048 2.09863 A40 2.04766 0.00005 -0.00074 0.00018 -0.00062 2.04704 A41 2.05627 -0.00017 -0.00061 -0.00026 -0.00082 2.05544 A42 2.17925 0.00012 0.00133 0.00008 0.00145 2.18070 A43 2.08769 -0.00004 -0.00877 0.00160 -0.00566 2.08203 A44 2.02241 0.00012 -0.01022 0.00380 -0.00490 2.01751 A45 2.04296 -0.00007 -0.00699 0.00025 -0.00494 2.03801 A46 1.78216 0.00017 -0.00299 0.00303 0.00002 1.78218 A47 1.91886 -0.00014 -0.00009 -0.00172 -0.00182 1.91704 A48 1.95146 -0.00000 0.00081 0.00000 0.00083 1.95229 A49 1.93341 -0.00013 -0.00112 -0.00093 -0.00205 1.93136 A50 1.99089 0.00002 0.00125 0.00006 0.00132 1.99221 A51 1.88581 0.00007 0.00186 -0.00042 0.00143 1.88724 A52 1.78441 -0.00016 -0.00140 -0.00005 -0.00145 1.78296 A53 1.85703 0.00003 0.00037 -0.00088 -0.00051 1.85652 A54 1.95496 0.00004 -0.00006 0.00016 0.00011 1.95508 A55 1.96332 0.00007 -0.00076 0.00102 0.00027 1.96359 A56 1.96310 0.00007 0.00055 0.00001 0.00055 1.96365 A57 1.93366 -0.00005 0.00109 -0.00028 0.00080 1.93447 A58 1.88464 -0.00014 0.00245 -0.00253 -0.00008 1.88457 A59 1.90597 0.00029 -0.00201 0.00285 0.00084 1.90681 A60 1.90501 0.00041 -0.00049 0.00281 0.00232 1.90733 D1 1.07160 -0.00022 -0.00547 -0.00255 -0.00803 1.06357 D2 -0.79721 -0.00002 -0.00080 -0.00291 -0.00370 -0.80091 D3 -3.00942 -0.00018 -0.00300 -0.00369 -0.00669 -3.01611 D4 2.43264 0.00022 0.00007 0.00585 0.00591 2.43856 D5 -1.97552 0.00020 0.00323 0.00385 0.00709 -1.96843 D6 0.22560 0.00046 0.00155 0.00780 0.00935 0.23495 D7 -2.20414 0.00012 0.02038 0.00505 0.02544 -2.17870 D8 2.21962 0.00039 0.01767 0.00899 0.02664 2.24626 D9 0.01563 0.00006 0.01902 0.00504 0.02407 0.03969 D10 -2.77536 -0.00011 -0.02268 0.00124 -0.02144 -2.79680 D11 -0.66458 -0.00022 -0.01899 -0.00392 -0.02291 -0.68749 D12 1.41871 -0.00017 -0.02005 -0.00244 -0.02249 1.39621 D13 1.08438 -0.00009 -0.00995 -0.00581 -0.01576 1.06862 D14 -3.12600 -0.00014 -0.01046 -0.00675 -0.01721 3.13998 D15 -0.98183 -0.00019 -0.01372 -0.00548 -0.01919 -1.00102 D16 -1.01938 0.00007 -0.01077 -0.00146 -0.01223 -1.03161 D17 1.05343 0.00002 -0.01127 -0.00240 -0.01368 1.03975 D18 -3.08559 -0.00003 -0.01454 -0.00113 -0.01566 -3.10125 D19 -3.13222 0.00003 -0.01154 -0.00188 -0.01342 3.13755 D20 -1.05941 -0.00002 -0.01205 -0.00283 -0.01488 -1.07428 D21 1.08476 -0.00007 -0.01531 -0.00155 -0.01686 1.06791 D22 2.02787 -0.00010 0.00229 0.00016 0.00245 2.03032 D23 -0.11469 0.00004 0.00324 0.00232 0.00554 -0.10915 D24 -2.17499 0.00004 0.00458 0.00052 0.00510 -2.16990 D25 -1.65785 0.00005 0.00086 -0.00153 -0.00066 -1.65851 D26 2.56313 0.00003 0.00219 -0.00229 -0.00010 2.56303 D27 0.44774 0.00005 0.00064 -0.00147 -0.00082 0.44691 D28 0.45363 -0.00012 0.00161 -0.00443 -0.00280 0.45082 D29 -1.60857 -0.00014 0.00294 -0.00519 -0.00224 -1.61082 D30 2.55921 -0.00012 0.00140 -0.00437 -0.00296 2.55625 D31 2.48911 -0.00001 0.00308 -0.00303 0.00005 2.48916 D32 0.42690 -0.00003 0.00440 -0.00379 0.00061 0.42752 D33 -1.68849 -0.00001 0.00286 -0.00297 -0.00011 -1.68860 D34 -2.42207 -0.00022 -0.00717 0.00050 -0.00668 -2.42876 D35 -0.27705 0.00003 -0.00711 0.00077 -0.00635 -0.28340 D36 1.82019 -0.00003 -0.00674 0.00031 -0.00643 1.81375 D37 0.17117 0.00014 0.02304 0.00767 0.03068 0.20185 D38 -2.91871 -0.00006 0.00018 0.00288 0.00307 -2.91564 D39 -1.89163 0.00026 0.02196 0.01019 0.03215 -1.85949 D40 1.30167 0.00005 -0.00089 0.00540 0.00454 1.30621 D41 2.25413 0.00002 0.02375 0.00686 0.03059 2.28472 D42 -0.83575 -0.00018 0.00090 0.00207 0.00298 -0.83277 D43 0.55055 -0.00007 0.00764 -0.00311 0.00452 0.55508 D44 -1.50251 0.00005 0.01052 -0.00288 0.00764 -1.49487 D45 2.68604 0.00006 0.00772 -0.00119 0.00653 2.69257 D46 2.64496 -0.00019 0.00881 -0.00604 0.00277 2.64774 D47 0.59190 -0.00007 0.01170 -0.00581 0.00589 0.59779 D48 -1.50273 -0.00006 0.00890 -0.00412 0.00478 -1.49795 D49 -1.54213 0.00001 0.00652 -0.00204 0.00448 -1.53765 D50 2.68799 0.00013 0.00940 -0.00181 0.00760 2.69559 D51 0.59336 0.00014 0.00661 -0.00012 0.00649 0.59985 D52 -3.09998 -0.00019 -0.01266 -0.00293 -0.01563 -3.11561 D53 0.03722 -0.00011 -0.01772 0.00075 -0.01699 0.02023 D54 -0.01333 0.00006 0.01153 0.00219 0.01373 0.00040 D55 3.12386 0.00013 0.00647 0.00587 0.01238 3.13624 D56 3.08993 0.00013 -0.00063 0.00302 0.00238 3.09232 D57 -0.04973 -0.00015 -0.00687 0.00638 -0.00050 -0.05023 D58 -0.00042 -0.00009 -0.02321 -0.00176 -0.02498 -0.02540 D59 -3.14009 -0.00036 -0.02945 0.00161 -0.02786 3.11524 D60 0.01632 -0.00001 0.00383 -0.00179 0.00205 0.01837 D61 -3.13599 0.00009 -0.00012 0.00295 0.00285 -3.13315 D62 -3.12050 -0.00009 0.00929 -0.00579 0.00350 -3.11700 D63 0.01037 0.00001 0.00534 -0.00105 0.00430 0.01467 D64 -0.00658 -0.00001 -0.00795 0.00113 -0.00682 -0.01339 D65 -3.12312 0.00009 -0.00278 0.00080 -0.00196 -3.12509 D66 -3.13731 -0.00011 -0.00395 -0.00368 -0.00762 3.13826 D67 0.02933 -0.00001 0.00122 -0.00401 -0.00277 0.02656 D68 -0.00701 -0.00002 -0.00419 -0.00078 -0.00499 -0.01200 D69 3.11015 -0.00012 -0.00923 -0.00049 -0.00970 3.10045 D70 -0.33861 -0.00019 -0.02792 -0.00068 -0.02902 -0.36762 D71 -2.93917 -0.00020 0.01208 -0.01152 0.00100 -2.93817 D72 2.82636 -0.00009 -0.02310 -0.00095 -0.02450 2.80186 D73 0.22580 -0.00010 0.01689 -0.01179 0.00552 0.23131 D74 0.01031 0.00006 0.01905 0.00104 0.02007 0.03038 D75 -3.13337 0.00036 0.02580 -0.00259 0.02318 -3.11019 D76 -0.59608 0.00009 -0.00467 0.00384 -0.00082 -0.59690 D77 1.38896 0.00007 -0.00533 0.00322 -0.00210 1.38686 D78 -2.69601 0.00011 -0.00403 0.00367 -0.00035 -2.69636 D79 1.44654 -0.00004 -0.00687 0.00307 -0.00379 1.44274 D80 -2.85160 -0.00006 -0.00752 0.00245 -0.00507 -2.85668 D81 -0.65339 -0.00002 -0.00622 0.00290 -0.00332 -0.65671 D82 -2.70442 -0.00002 -0.00437 0.00184 -0.00252 -2.70694 D83 -0.71938 -0.00005 -0.00503 0.00123 -0.00380 -0.72318 D84 1.47883 -0.00001 -0.00373 0.00168 -0.00205 1.47679 D85 2.91488 0.00004 0.01555 0.00262 0.01816 2.93304 D86 0.97471 0.00018 0.01735 0.00268 0.02004 0.99475 D87 -1.23934 0.00008 0.01634 0.00210 0.01844 -1.22089 Item Value Threshold Converged? Maximum Force 0.000997 0.000450 NO RMS Force 0.000201 0.000300 YES Maximum Displacement 0.125524 0.001800 NO RMS Displacement 0.023234 0.001200 NO Predicted change in Energy=-4.020767D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.183977 0.148891 -0.049988 2 8 0 0.181202 0.347263 1.532836 3 6 0 1.396321 0.323800 2.310442 4 6 0 1.014794 0.046588 3.757431 5 8 0 0.368018 -1.230669 3.861862 6 6 0 1.133218 -2.121735 4.656198 7 7 0 1.109816 -3.459819 4.039132 8 6 0 0.639757 -3.679854 2.785059 9 6 0 0.611520 -4.940791 2.270669 10 6 0 1.075187 -5.993147 3.124972 11 7 0 1.529721 -5.794889 4.349769 12 6 0 1.590807 -4.530947 4.864890 13 8 0 2.025519 -4.245180 5.975948 14 7 0 1.091044 -7.280470 2.661755 15 1 0 0.502129 -7.531823 1.881592 16 1 0 1.251077 -7.994287 3.360303 17 1 0 0.245882 -5.127952 1.268250 18 1 0 0.296237 -2.804144 2.248550 19 6 0 2.536045 -1.506660 4.748349 20 6 0 2.233047 -0.006203 4.697093 21 8 0 1.795004 0.503847 5.950389 22 1 0 2.479568 0.307525 6.609397 23 1 0 3.079088 0.581533 4.309290 24 1 0 3.133289 -1.810533 3.880590 25 1 0 3.061267 -1.825640 5.650801 26 1 0 0.688266 -2.227284 5.649215 27 1 0 0.311223 0.812276 4.099376 28 1 0 2.069197 -0.452291 1.929954 29 1 0 1.886897 1.299092 2.222495 30 8 0 0.815225 -1.338420 -0.214717 31 1 0 0.337009 -1.813676 -0.914022 32 8 0 1.388080 1.112149 -0.558308 33 1 0 1.045250 1.729155 -1.225940 34 8 0 -1.113474 0.363155 -0.717104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.595209 0.000000 3 C 2.659323 1.442822 0.000000 4 C 3.898353 2.394598 1.521902 0.000000 5 O 4.152063 2.819420 2.425012 1.435482 0.000000 6 C 5.310836 4.093613 3.398888 2.350199 1.417921 7 N 5.531806 4.651636 4.169680 3.518989 2.356014 8 C 4.785866 4.242170 4.102060 3.869436 2.689211 9 C 5.610090 5.356592 5.322914 5.219870 4.044279 10 C 6.971317 6.598098 6.377336 6.073060 4.870759 11 N 7.516476 6.890547 6.450970 5.893969 4.734946 12 C 6.930806 6.073425 5.489226 4.744690 3.659660 13 O 7.681864 6.650810 5.891299 4.935854 4.037814 14 N 7.960636 7.764314 7.618500 7.408921 6.209921 15 H 7.926260 7.893327 7.917974 7.823932 6.606361 16 H 8.892701 8.606144 8.385337 8.054143 6.839436 17 H 5.439362 5.481985 5.668446 5.793368 4.683008 18 H 3.743834 3.233704 3.316331 3.304500 2.254718 19 C 5.594381 4.395661 3.254680 2.389289 2.358467 20 C 5.172766 3.787813 2.550513 1.539445 2.382280 21 O 6.223016 4.705704 3.666140 2.372104 3.067047 22 H 7.045730 5.572749 4.433362 3.216732 3.791257 23 H 5.250918 4.020114 2.625551 2.202731 3.291529 24 H 5.290295 4.345439 3.168248 2.819944 2.825476 25 H 6.684053 5.474843 4.306987 3.358294 3.287534 26 H 6.195274 4.881596 4.261077 2.975897 2.071335 27 H 4.203985 2.611564 2.148565 1.094631 2.057489 28 H 2.799221 2.088423 1.095377 2.168022 2.689266 29 H 3.063833 2.071473 1.095259 2.164568 3.375530 30 O 1.624101 2.509473 3.078487 4.211417 4.102451 31 H 2.149801 3.268187 4.010999 5.073701 4.811437 32 O 1.623613 2.532685 2.975112 4.460983 5.105608 33 H 2.149858 3.204224 3.821554 5.259842 5.924941 34 O 1.474562 2.595895 3.932767 4.964998 5.069717 6 7 8 9 10 6 C 0.000000 7 N 1.473698 0.000000 8 C 2.484431 1.357229 0.000000 9 C 3.729610 2.359881 1.362114 0.000000 10 C 4.163634 2.693443 2.378332 1.432576 0.000000 11 N 3.707178 2.392774 2.777360 2.428010 1.321376 12 C 2.461146 1.435459 2.440195 2.803026 2.330496 13 O 2.654611 2.281788 3.524444 4.026458 3.476577 14 N 5.531015 4.061391 3.630882 2.420122 1.368219 15 H 6.112754 4.648169 3.958896 2.622364 2.059590 16 H 6.014989 4.587173 4.395332 3.304568 2.022592 17 H 4.615506 3.347662 2.133737 1.083312 2.209916 18 H 2.638747 2.073164 1.082920 2.159897 3.397738 19 C 1.534514 2.520307 3.489010 4.651446 4.989792 20 C 2.384696 3.690803 4.437360 5.732978 6.297278 21 O 3.001095 4.453430 5.371896 6.677204 7.121239 22 H 3.395431 4.761866 5.823200 7.061089 7.335665 23 H 3.348792 4.503725 5.141306 6.382861 6.974571 24 H 2.167648 2.615286 3.303369 4.330090 4.722394 25 H 2.189584 3.012670 4.185009 5.208716 5.262361 26 H 1.093255 2.071042 3.211807 4.334003 4.550081 27 H 3.097442 4.346514 4.691972 6.044181 6.917145 28 H 3.330992 3.796613 3.632033 4.731547 5.754756 29 H 4.265325 5.152792 5.163500 6.369069 7.392569 30 O 4.943735 4.762600 3.809430 4.381292 5.734770 31 H 5.635263 5.276434 4.154211 4.471740 5.858870 32 O 6.141175 6.489745 5.890788 6.726384 8.009350 33 H 7.031119 7.392605 6.746104 7.543380 8.863706 34 O 6.332036 6.494609 5.628933 6.327261 7.743020 11 12 13 14 15 11 N 0.000000 12 C 1.366247 0.000000 13 O 2.300407 1.226820 0.000000 14 N 2.291022 3.558574 4.590219 0.000000 15 H 3.188226 4.369273 5.466854 1.009284 0.000000 16 H 2.427764 3.791296 4.636504 1.011491 1.720866 17 H 3.404234 3.886008 5.109679 2.699906 2.494082 18 H 3.857611 3.391607 4.354366 4.565080 4.746367 19 C 4.422721 3.170705 3.044196 6.307043 6.975507 20 C 5.841591 4.573176 4.432546 7.639486 8.219372 21 O 6.504340 5.154527 4.754686 8.479756 9.099375 22 H 6.576290 5.219579 4.618933 8.665423 9.365777 23 H 6.562083 5.353608 5.213915 8.275130 8.852173 24 H 4.320492 3.278528 3.397821 5.964607 6.606978 25 H 4.448962 3.177829 2.651918 6.524673 7.301825 26 H 3.889012 2.595498 2.442724 5.884033 6.509052 27 H 6.723248 5.547376 5.660229 8.256356 8.635913 28 H 5.889813 5.047588 5.545988 6.936595 7.251056 29 H 7.414677 6.407751 6.696759 8.627584 8.945325 30 O 6.419124 6.049477 6.945387 6.607430 6.546051 31 H 6.706721 6.507795 7.498997 6.575757 6.367097 32 O 8.474459 7.829222 8.473713 8.994059 9.025313 33 H 9.377339 8.751270 9.408549 9.812727 9.783530 34 O 8.401261 7.900888 8.711313 8.643009 8.467235 16 17 18 19 20 16 H 0.000000 17 H 3.688221 0.000000 18 H 5.393079 2.522619 0.000000 19 C 6.757745 5.519936 3.598500 0.000000 20 C 8.158478 6.475964 4.192263 1.531602 0.000000 21 O 8.900712 7.485945 5.185819 2.456864 1.422246 22 H 8.999216 7.941135 5.785016 2.599607 1.953485 23 H 8.819687 7.062096 4.842903 2.201867 1.100731 24 H 6.484769 5.115340 3.420479 1.096378 2.175482 25 H 6.824616 6.167529 4.492012 1.091800 2.214917 26 H 6.230104 5.272801 3.471452 2.178335 2.868116 27 H 8.887357 6.580719 4.062546 3.278484 2.172690 28 H 7.719904 5.062029 2.962448 3.045159 2.807651 29 H 9.384336 6.701522 4.400843 3.830610 2.819087 30 O 7.567780 4.109002 2.912967 5.255621 5.283077 31 H 7.570028 3.969262 3.314294 6.082142 6.192457 32 O 9.914709 6.601499 4.940437 6.027984 5.439111 33 H 10.752735 7.340292 5.760547 6.955940 6.285272 34 O 9.594956 5.995143 4.562255 6.832743 6.375669 21 22 23 24 25 21 O 0.000000 22 H 0.970290 0.000000 23 H 2.085213 2.392697 0.000000 24 H 3.381040 3.515666 2.430782 0.000000 25 H 2.668273 2.409911 2.755803 1.771740 0.000000 26 H 2.962204 3.248995 3.924396 3.046285 2.406752 27 H 2.392276 3.355101 2.785387 3.858892 4.114397 28 H 4.141652 4.758457 2.783866 2.604246 4.088398 29 H 3.812880 4.536450 2.508171 3.737986 4.785016 30 O 6.508645 7.214410 5.410909 4.729466 6.299714 31 H 7.390318 8.105053 6.367024 5.550449 7.107645 32 O 6.549715 7.294845 5.180210 5.593893 7.069880 33 H 7.318689 8.091403 6.007687 6.554841 7.999404 34 O 7.275610 8.160310 6.549038 6.625610 7.922721 26 27 28 29 30 26 H 0.000000 27 H 3.432651 0.000000 28 H 4.346318 3.065289 0.000000 29 H 5.061072 2.498483 1.784980 0.000000 30 O 5.932276 4.846742 2.637666 3.747659 0.000000 31 H 6.585630 5.659545 3.597504 4.682863 0.971383 32 O 7.083424 4.789944 3.017091 2.831366 2.539982 33 H 7.940315 5.453297 3.970748 3.575615 3.238132 34 O 7.105397 5.042812 4.219154 4.303422 2.620616 31 32 33 34 31 H 0.000000 32 O 3.129175 0.000000 33 H 3.626369 0.971577 0.000000 34 O 2.623218 2.616100 2.604795 0.000000 Stoichiometry C9H14N3O7P Framework group C1[X(C9H14N3O7P)] Deg. of freedom 96 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 3.399167 -1.228033 -0.069958 2 8 0 2.684352 0.117778 -0.541680 3 6 0 2.065776 1.025659 0.393656 4 6 0 1.088457 1.896011 -0.383211 5 8 0 0.071970 1.080855 -0.985610 6 6 0 -1.205545 1.390038 -0.453765 7 7 0 -1.957928 0.139756 -0.247607 8 6 0 -1.377864 -1.084956 -0.322964 9 6 0 -2.123231 -2.212474 -0.154184 10 6 0 -3.524657 -2.026833 0.077802 11 7 0 -4.104202 -0.841386 0.147653 12 6 0 -3.361317 0.296941 0.009946 13 8 0 -3.803232 1.438541 0.090872 14 7 0 -4.326155 -3.118086 0.274751 15 1 0 -4.018224 -4.022232 -0.051367 16 1 0 -5.321436 -2.939472 0.249716 17 1 0 -1.670220 -3.195239 -0.204363 18 1 0 -0.314261 -1.092565 -0.526453 19 6 0 -0.945947 2.176804 0.837877 20 6 0 0.355495 2.914249 0.508892 21 8 0 0.139372 4.068142 -0.293981 22 1 0 -0.481895 4.647304 0.175123 23 1 0 0.935863 3.166935 1.409410 24 1 0 -0.796518 1.482268 1.672943 25 1 0 -1.780858 2.834334 1.088087 26 1 0 -1.781436 1.988123 -1.164996 27 1 0 1.624306 2.416699 -1.183190 28 1 0 1.547015 0.461036 1.175921 29 1 0 2.846955 1.640850 0.852887 30 8 0 2.182931 -2.041091 0.635315 31 1 0 2.246994 -2.981240 0.399517 32 8 0 4.304994 -0.762097 1.194360 33 1 0 5.228967 -1.019290 1.039162 34 8 0 4.124392 -1.962333 -1.123139 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4161916 0.1969901 0.1415902 Standard basis: 6-31G(d) (6D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 332 symmetry adapted basis functions of A symmetry. 332 basis functions, 640 primitive gaussians, 332 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1843.5145202571 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 332 RedAO= T EigKep= 1.17D-03 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-13362/484748/Gau-9705.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000472 -0.000696 -0.000245 Ang= 0.10 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) = -1383.63407158 A.U. after 11 cycles NFock= 11 Conv=0.46D-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 0.000602485 -0.000147571 -0.000393649 2 8 0.000099979 0.000016713 0.000293722 3 6 -0.000117361 -0.000063502 -0.000161816 4 6 0.000146412 0.000315665 0.000084868 5 8 -0.000208477 0.000078948 -0.000335858 6 6 0.000460975 -0.000641878 -0.000058753 7 7 -0.000695181 0.000509775 0.000101408 8 6 0.000374565 0.000213870 0.000563788 9 6 -0.000184942 -0.000052183 -0.000144978 10 6 0.000326866 -0.000474783 -0.000031910 11 7 -0.000304868 0.000281198 -0.000081105 12 6 0.000305311 -0.000604871 -0.000232109 13 8 -0.000009780 0.000028098 0.000089702 14 7 -0.000192745 0.000493299 0.000177469 15 1 0.000042848 -0.000026167 0.000151027 16 1 0.000069094 0.000072707 -0.000152112 17 1 0.000020421 -0.000039355 0.000017411 18 1 0.000005876 -0.000173308 -0.000230073 19 6 0.000057338 0.000258727 0.000225349 20 6 -0.000145280 -0.000334523 -0.000409750 21 8 -0.000079616 0.000205336 0.000476908 22 1 0.000027511 0.000052027 -0.000031311 23 1 0.000065127 -0.000046504 -0.000046137 24 1 0.000048240 -0.000028574 -0.000054251 25 1 0.000007031 0.000037692 -0.000099331 26 1 -0.000103534 -0.000042362 0.000031473 27 1 -0.000002578 -0.000084658 0.000108419 28 1 0.000048664 -0.000072568 0.000110937 29 1 0.000074896 0.000030649 -0.000102400 30 8 -0.000891221 0.000216181 0.000558305 31 1 0.000537540 0.000152955 -0.000208760 32 8 -0.000490484 -0.000194907 -0.000529525 33 1 0.000067954 0.000143898 0.000416751 34 8 0.000036936 -0.000080025 -0.000103711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000891221 RMS 0.000270921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000568089 RMS 0.000140439 Search for a local minimum. Step number 12 out of a maximum of 192 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 DE= -8.58D-05 DEPred=-4.02D-05 R= 2.13D+00 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 2.1982D+00 3.7686D-01 Trust test= 2.13D+00 RLast= 1.26D-01 DXMaxT set to 1.31D+00 ITU= 1 1 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00226 0.00358 0.00537 0.00712 0.00857 Eigenvalues --- 0.01166 0.01356 0.01472 0.01569 0.01755 Eigenvalues --- 0.02013 0.02027 0.02293 0.02511 0.02655 Eigenvalues --- 0.03008 0.03138 0.03179 0.03186 0.03698 Eigenvalues --- 0.04457 0.05189 0.05415 0.05512 0.05624 Eigenvalues --- 0.05827 0.05849 0.06216 0.06797 0.07066 Eigenvalues --- 0.07215 0.07671 0.08225 0.09194 0.11271 Eigenvalues --- 0.11938 0.13014 0.13622 0.13780 0.15075 Eigenvalues --- 0.15755 0.15894 0.15999 0.16005 0.16019 Eigenvalues --- 0.16029 0.16142 0.16506 0.17039 0.18493 Eigenvalues --- 0.20905 0.21584 0.21715 0.22255 0.22691 Eigenvalues --- 0.24250 0.24806 0.24935 0.25063 0.25342 Eigenvalues --- 0.27804 0.29213 0.30142 0.30172 0.31374 Eigenvalues --- 0.34004 0.34072 0.34084 0.34176 0.34251 Eigenvalues --- 0.34372 0.34563 0.35180 0.35781 0.36647 Eigenvalues --- 0.37947 0.39255 0.40986 0.42230 0.42973 Eigenvalues --- 0.43963 0.45222 0.45267 0.45514 0.46568 Eigenvalues --- 0.48042 0.48564 0.49074 0.50971 0.51210 Eigenvalues --- 0.52897 0.54158 0.56967 0.63226 0.75528 Eigenvalues --- 0.90046 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 RFO step: Lambda=-6.17106363D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.57474 -0.36266 -0.52188 0.16107 0.24264 RFO-DIIS coefs: -0.09390 Iteration 1 RMS(Cart)= 0.02399293 RMS(Int)= 0.00032619 Iteration 2 RMS(Cart)= 0.00044628 RMS(Int)= 0.00020027 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00020027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01451 0.00025 -0.00087 0.00072 -0.00015 3.01436 R2 3.06911 -0.00051 0.00092 -0.00131 -0.00039 3.06872 R3 3.06818 -0.00031 0.00140 -0.00123 0.00017 3.06835 R4 2.78652 0.00000 0.00062 -0.00044 0.00018 2.78670 R5 2.72654 0.00001 -0.00042 0.00011 -0.00031 2.72623 R6 2.87598 0.00011 -0.00046 0.00072 0.00026 2.87624 R7 2.06996 0.00004 -0.00010 0.00018 0.00008 2.07004 R8 2.06974 0.00007 0.00019 0.00003 0.00022 2.06996 R9 2.71267 0.00012 -0.00167 0.00100 -0.00067 2.71200 R10 2.90913 -0.00006 0.00113 -0.00058 0.00055 2.90968 R11 2.06855 -0.00002 0.00017 -0.00017 0.00000 2.06855 R12 2.67948 0.00037 -0.00046 0.00082 0.00035 2.67984 R13 2.78489 -0.00030 -0.00060 -0.00064 -0.00124 2.78365 R14 2.89981 0.00017 -0.00050 0.00044 -0.00006 2.89975 R15 2.06595 0.00007 0.00053 -0.00032 0.00021 2.06617 R16 2.56479 -0.00022 -0.00083 -0.00030 -0.00112 2.56367 R17 2.71262 0.00029 0.00168 0.00014 0.00182 2.71445 R18 2.57402 0.00009 0.00038 0.00012 0.00052 2.57454 R19 2.04642 -0.00003 0.00003 -0.00000 0.00003 2.04645 R20 2.70718 -0.00009 -0.00086 0.00016 -0.00069 2.70648 R21 2.04716 -0.00002 -0.00018 0.00007 -0.00011 2.04705 R22 2.49704 -0.00027 0.00047 -0.00052 -0.00006 2.49698 R23 2.58556 -0.00057 0.00280 -0.00181 0.00099 2.58655 R24 2.58183 -0.00029 -0.00071 -0.00035 -0.00108 2.58076 R25 2.31835 0.00008 -0.00025 0.00018 -0.00008 2.31828 R26 1.90727 -0.00014 0.00099 -0.00065 0.00034 1.90761 R27 1.91144 -0.00015 0.00081 -0.00062 0.00019 1.91163 R28 2.89431 -0.00003 0.00056 -0.00023 0.00033 2.89464 R29 2.07185 0.00008 0.00018 0.00010 0.00028 2.07213 R30 2.06320 -0.00009 -0.00037 0.00005 -0.00032 2.06289 R31 2.68766 0.00050 -0.00093 0.00109 0.00016 2.68781 R32 2.08008 0.00004 0.00013 0.00000 0.00013 2.08021 R33 1.83358 -0.00001 -0.00010 0.00010 -0.00000 1.83358 R34 1.83565 -0.00019 0.00009 -0.00022 -0.00013 1.83552 R35 1.83601 -0.00022 0.00007 -0.00026 -0.00019 1.83583 A1 1.78769 -0.00039 -0.00062 -0.00207 -0.00270 1.78499 A2 1.81127 -0.00003 0.00101 -0.00060 0.00039 1.81166 A3 2.01452 0.00028 -0.00287 0.00303 0.00017 2.01468 A4 1.79600 0.00032 -0.00224 0.00227 0.00004 1.79604 A5 2.01437 0.00003 0.00228 -0.00063 0.00166 2.01603 A6 2.00942 -0.00024 0.00214 -0.00206 0.00009 2.00951 A7 2.13090 -0.00030 0.00043 -0.00125 -0.00082 2.13009 A8 1.87995 0.00012 -0.00047 0.00097 0.00050 1.88045 A9 1.91947 0.00002 -0.00238 0.00144 -0.00093 1.91854 A10 1.89596 -0.00006 0.00196 -0.00122 0.00075 1.89671 A11 1.93393 -0.00013 0.00107 -0.00166 -0.00059 1.93334 A12 1.92925 0.00004 -0.00050 0.00089 0.00038 1.92964 A13 1.90485 0.00000 0.00030 -0.00039 -0.00009 1.90476 A14 1.92217 -0.00004 -0.00090 0.00032 -0.00058 1.92159 A15 1.96948 -0.00002 -0.00193 0.00034 -0.00159 1.96789 A16 1.90787 0.00007 0.00154 0.00007 0.00161 1.90948 A17 1.85630 0.00002 0.00027 0.00017 0.00043 1.85673 A18 1.88606 -0.00001 0.00146 -0.00079 0.00067 1.88673 A19 1.91979 -0.00003 -0.00034 -0.00015 -0.00049 1.91930 A20 1.93560 -0.00003 0.00010 0.00012 0.00022 1.93582 A21 1.90441 -0.00007 -0.00031 -0.00077 -0.00108 1.90333 A22 1.84949 -0.00012 -0.00017 -0.00057 -0.00074 1.84875 A23 1.92824 0.00002 0.00017 0.00018 0.00035 1.92858 A24 1.98625 0.00027 0.00065 0.00122 0.00186 1.98811 A25 1.86106 -0.00013 -0.00072 0.00007 -0.00066 1.86040 A26 1.93502 0.00003 0.00039 -0.00014 0.00025 1.93527 A27 2.14075 0.00002 0.00056 -0.00023 0.00014 2.14089 A28 2.01677 0.00019 0.00097 0.00011 0.00090 2.01766 A29 2.12541 -0.00020 -0.00066 0.00008 -0.00079 2.12462 A30 2.10156 0.00010 0.00077 -0.00016 0.00062 2.10218 A31 2.02254 0.00023 0.00206 0.00012 0.00217 2.02471 A32 2.15906 -0.00034 -0.00284 0.00004 -0.00280 2.15626 A33 2.03545 -0.00004 -0.00022 -0.00008 -0.00031 2.03514 A34 2.11341 0.00006 0.00038 -0.00005 0.00034 2.11374 A35 2.13428 -0.00003 -0.00015 0.00012 -0.00002 2.13426 A36 2.15780 -0.00002 -0.00014 0.00015 -0.00002 2.15778 A37 2.08635 -0.00004 0.00075 -0.00059 0.00018 2.08653 A38 2.03867 0.00005 -0.00061 0.00044 -0.00015 2.03852 A39 2.09863 0.00011 0.00046 -0.00003 0.00034 2.09897 A40 2.04704 0.00004 -0.00033 0.00005 -0.00033 2.04671 A41 2.05544 -0.00004 -0.00159 0.00109 -0.00048 2.05497 A42 2.18070 -0.00001 0.00192 -0.00113 0.00081 2.18151 A43 2.08203 0.00004 -0.00386 0.00158 -0.00090 2.08113 A44 2.01751 0.00005 -0.00297 0.00066 -0.00091 2.01660 A45 2.03801 -0.00006 -0.00337 0.00063 -0.00110 2.03691 A46 1.78218 0.00006 -0.00059 0.00074 0.00015 1.78233 A47 1.91704 -0.00003 -0.00145 0.00052 -0.00094 1.91611 A48 1.95229 0.00002 0.00122 -0.00036 0.00085 1.95315 A49 1.93136 -0.00003 -0.00135 0.00022 -0.00113 1.93023 A50 1.99221 -0.00001 0.00115 -0.00067 0.00049 1.99270 A51 1.88724 -0.00001 0.00082 -0.00036 0.00046 1.88770 A52 1.78296 0.00008 -0.00048 0.00054 0.00005 1.78301 A53 1.85652 0.00005 0.00026 0.00051 0.00078 1.85730 A54 1.95508 -0.00006 -0.00013 -0.00016 -0.00030 1.95478 A55 1.96359 0.00000 0.00022 0.00029 0.00052 1.96411 A56 1.96365 -0.00005 -0.00037 -0.00045 -0.00083 1.96282 A57 1.93447 -0.00002 0.00046 -0.00058 -0.00012 1.93434 A58 1.88457 -0.00002 0.00010 -0.00000 0.00010 1.88467 A59 1.90681 0.00030 0.00172 0.00132 0.00304 1.90984 A60 1.90733 0.00015 0.00295 -0.00035 0.00261 1.90993 D1 1.06357 -0.00003 -0.00748 -0.00187 -0.00936 1.05421 D2 -0.80091 -0.00024 -0.00521 -0.00345 -0.00865 -0.80956 D3 -3.01611 -0.00010 -0.00684 -0.00234 -0.00918 -3.02529 D4 2.43856 0.00036 0.01471 0.00791 0.02260 2.46115 D5 -1.96843 0.00031 0.01486 0.00732 0.02219 -1.94623 D6 0.23495 0.00027 0.01738 0.00601 0.02339 0.25834 D7 -2.17870 0.00005 0.00220 0.00578 0.00800 -2.17070 D8 2.24626 0.00037 0.00334 0.00745 0.01077 2.25703 D9 0.03969 0.00023 0.00072 0.00785 0.00858 0.04827 D10 -2.79680 -0.00007 -0.02141 -0.00191 -0.02332 -2.82012 D11 -0.68749 -0.00014 -0.02180 -0.00248 -0.02427 -0.71176 D12 1.39621 -0.00016 -0.02164 -0.00284 -0.02448 1.37174 D13 1.06862 -0.00000 -0.01161 0.00041 -0.01121 1.05741 D14 3.13998 -0.00001 -0.01314 0.00106 -0.01208 3.12789 D15 -1.00102 -0.00001 -0.01379 0.00114 -0.01265 -1.01367 D16 -1.03161 -0.00003 -0.00905 -0.00098 -0.01003 -1.04164 D17 1.03975 -0.00004 -0.01058 -0.00033 -0.01091 1.02884 D18 -3.10125 -0.00004 -0.01123 -0.00025 -0.01147 -3.11272 D19 3.13755 0.00002 -0.00981 0.00002 -0.00978 3.12776 D20 -1.07428 0.00001 -0.01133 0.00067 -0.01066 -1.08494 D21 1.06791 0.00002 -0.01198 0.00076 -0.01123 1.05668 D22 2.03032 -0.00001 0.00085 0.00249 0.00334 2.03366 D23 -0.10915 0.00002 0.00355 0.00179 0.00534 -0.10380 D24 -2.16990 0.00004 0.00307 0.00229 0.00536 -2.16454 D25 -1.65851 0.00003 0.00037 -0.00272 -0.00235 -1.66086 D26 2.56303 -0.00002 0.00023 -0.00349 -0.00326 2.55977 D27 0.44691 -0.00000 -0.00043 -0.00302 -0.00345 0.44347 D28 0.45082 -0.00001 -0.00171 -0.00201 -0.00372 0.44710 D29 -1.61082 -0.00007 -0.00185 -0.00279 -0.00464 -1.61546 D30 2.55625 -0.00005 -0.00251 -0.00231 -0.00482 2.55143 D31 2.48916 -0.00002 -0.00001 -0.00294 -0.00295 2.48621 D32 0.42752 -0.00008 -0.00015 -0.00371 -0.00387 0.42365 D33 -1.68860 -0.00006 -0.00081 -0.00324 -0.00405 -1.69265 D34 -2.42876 -0.00019 -0.00458 -0.00135 -0.00593 -2.43469 D35 -0.28340 0.00002 -0.00408 -0.00066 -0.00475 -0.28815 D36 1.81375 -0.00001 -0.00362 -0.00107 -0.00470 1.80906 D37 0.20185 0.00006 0.02274 -0.00231 0.02045 0.22230 D38 -2.91564 0.00000 0.00218 -0.00065 0.00152 -2.91411 D39 -1.85949 0.00009 0.02276 -0.00183 0.02094 -1.83854 D40 1.30621 0.00003 0.00220 -0.00017 0.00202 1.30823 D41 2.28472 -0.00003 0.02238 -0.00248 0.01991 2.30463 D42 -0.83277 -0.00009 0.00182 -0.00082 0.00098 -0.83179 D43 0.55508 -0.00004 0.00279 -0.00060 0.00219 0.55726 D44 -1.49487 -0.00002 0.00528 -0.00146 0.00381 -1.49106 D45 2.69257 -0.00001 0.00443 -0.00113 0.00330 2.69587 D46 2.64774 -0.00004 0.00268 -0.00123 0.00144 2.64918 D47 0.59779 -0.00002 0.00516 -0.00209 0.00306 0.60086 D48 -1.49795 -0.00001 0.00432 -0.00176 0.00255 -1.49540 D49 -1.53765 0.00000 0.00247 -0.00040 0.00208 -1.53557 D50 2.69559 0.00002 0.00496 -0.00126 0.00370 2.69929 D51 0.59985 0.00003 0.00411 -0.00092 0.00319 0.60303 D52 -3.11561 0.00001 -0.01037 0.00199 -0.00834 -3.12395 D53 0.02023 -0.00000 -0.01282 0.00207 -0.01074 0.00949 D54 0.00040 0.00008 0.01153 0.00023 0.01175 0.01215 D55 3.13624 0.00007 0.00908 0.00030 0.00935 -3.13759 D56 3.09232 -0.00001 0.00218 -0.00135 0.00084 3.09316 D57 -0.05023 0.00006 -0.00039 0.00186 0.00147 -0.04876 D58 -0.02540 -0.00008 -0.01822 0.00030 -0.01791 -0.04331 D59 3.11524 -0.00000 -0.02080 0.00351 -0.01728 3.09796 D60 0.01837 -0.00005 -0.00111 -0.00021 -0.00132 0.01705 D61 -3.13315 -0.00002 0.00026 -0.00046 -0.00022 -3.13336 D62 -3.11700 -0.00005 0.00155 -0.00029 0.00125 -3.11575 D63 0.01467 -0.00001 0.00291 -0.00054 0.00235 0.01702 D64 -0.01339 0.00004 -0.00250 -0.00037 -0.00288 -0.01628 D65 -3.12509 -0.00001 -0.00274 -0.00036 -0.00312 -3.12820 D66 3.13826 -0.00000 -0.00388 -0.00011 -0.00400 3.13425 D67 0.02656 -0.00004 -0.00413 -0.00010 -0.00424 0.02232 D68 -0.01200 -0.00004 -0.00468 0.00092 -0.00376 -0.01576 D69 3.10045 -0.00000 -0.00441 0.00090 -0.00352 3.09692 D70 -0.36762 -0.00003 -0.01273 0.00265 -0.01048 -0.37811 D71 -2.93817 -0.00008 -0.00274 -0.00264 -0.00498 -2.94315 D72 2.80186 -0.00006 -0.01298 0.00266 -0.01071 2.79116 D73 0.23131 -0.00012 -0.00299 -0.00262 -0.00521 0.22611 D74 0.03038 0.00006 0.01442 -0.00086 0.01357 0.04394 D75 -3.11019 -0.00002 0.01719 -0.00432 0.01289 -3.09730 D76 -0.59690 -0.00002 -0.00039 0.00129 0.00089 -0.59601 D77 1.38686 0.00008 -0.00026 0.00230 0.00204 1.38890 D78 -2.69636 0.00002 0.00024 0.00138 0.00162 -2.69474 D79 1.44274 -0.00004 -0.00297 0.00238 -0.00059 1.44215 D80 -2.85668 0.00006 -0.00283 0.00339 0.00055 -2.85612 D81 -0.65671 0.00000 -0.00234 0.00247 0.00013 -0.65658 D82 -2.70694 -0.00007 -0.00209 0.00159 -0.00050 -2.70744 D83 -0.72318 0.00003 -0.00195 0.00260 0.00065 -0.72253 D84 1.47679 -0.00003 -0.00145 0.00168 0.00023 1.47702 D85 2.93304 0.00009 0.01436 -0.00020 0.01415 2.94719 D86 0.99475 -0.00003 0.01467 -0.00126 0.01341 1.00816 D87 -1.22089 0.00005 0.01463 -0.00042 0.01421 -1.20668 Item Value Threshold Converged? Maximum Force 0.000568 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.145746 0.001800 NO RMS Displacement 0.024020 0.001200 NO Predicted change in Energy=-3.020072D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.182517 0.152796 -0.055040 2 8 0 0.174927 0.325779 1.530665 3 6 0 1.390625 0.317652 2.307370 4 6 0 1.013683 0.041800 3.755963 5 8 0 0.367131 -1.234978 3.862770 6 6 0 1.132278 -2.124854 4.658823 7 7 0 1.101088 -3.464745 4.047614 8 6 0 0.646931 -3.684684 2.788315 9 6 0 0.619194 -4.946343 2.274946 10 6 0 1.067774 -5.999197 3.136050 11 7 0 1.511304 -5.800763 4.364814 12 6 0 1.579274 -4.536260 4.876172 13 8 0 2.016789 -4.248634 5.985605 14 7 0 1.080175 -7.288305 2.676151 15 1 0 0.490121 -7.539395 1.896531 16 1 0 1.233486 -8.000385 3.378115 17 1 0 0.265832 -5.133269 1.268155 18 1 0 0.312094 -2.809952 2.244737 19 6 0 2.536706 -1.512458 4.743561 20 6 0 2.236774 -0.011296 4.689778 21 8 0 1.807548 0.504102 5.944031 22 1 0 2.501002 0.319230 6.597025 23 1 0 3.082427 0.572682 4.295317 24 1 0 3.128441 -1.818988 3.872780 25 1 0 3.066114 -1.830567 5.643669 26 1 0 0.690154 -2.225154 5.653771 27 1 0 0.312517 0.808060 4.101549 28 1 0 2.070131 -0.453790 1.929092 29 1 0 1.872342 1.297076 2.215042 30 8 0 0.861503 -1.310775 -0.239352 31 1 0 0.414135 -1.786181 -0.958590 32 8 0 1.355146 1.161395 -0.549084 33 1 0 0.992815 1.783363 -1.201496 34 8 0 -1.121768 0.335898 -0.718319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.595130 0.000000 3 C 2.658512 1.442657 0.000000 4 C 3.902166 2.395017 1.522039 0.000000 5 O 4.160437 2.812760 2.424350 1.435130 0.000000 6 C 5.320737 4.087481 3.400281 2.350236 1.418108 7 N 5.546363 4.643370 4.173585 3.519738 2.354723 8 C 4.798604 4.229455 4.099157 3.867497 2.689573 9 C 5.623232 5.342902 5.320320 5.218295 4.044620 10 C 6.986683 6.586331 6.379148 6.072961 4.869990 11 N 7.532971 6.881339 6.456210 5.895241 4.733664 12 C 6.946584 6.066633 5.494979 4.746935 3.659882 13 O 7.695878 6.645616 5.896819 4.938153 4.038555 14 N 7.977166 7.752799 7.621219 7.409511 6.209611 15 H 7.941854 7.879986 7.919147 7.823434 6.605066 16 H 8.908728 8.594104 8.388142 8.054056 6.837850 17 H 5.449795 5.466112 5.661949 5.790493 4.683905 18 H 3.752818 3.218932 3.308937 3.302805 2.258673 19 C 5.598379 4.390879 3.255431 2.389700 2.357932 20 C 5.173026 3.787457 2.549518 1.539734 2.382625 21 O 6.225190 4.709039 3.665227 2.373097 3.070968 22 H 7.046492 5.574825 4.431036 3.218807 3.800673 23 H 5.245130 4.019679 2.622816 2.202826 3.290526 24 H 5.290952 4.336909 3.167925 2.819288 2.822411 25 H 6.687612 5.470430 4.307320 3.358820 3.287984 26 H 6.205068 4.875728 4.260859 2.974126 2.071829 27 H 4.209930 2.619346 2.149860 1.094631 2.057669 28 H 2.804963 2.087648 1.095420 2.167752 2.692503 29 H 3.052567 2.071958 1.095375 2.165052 3.375198 30 O 1.623895 2.506523 3.068801 4.220801 4.132500 31 H 2.151669 3.273223 4.005764 5.091952 4.852994 32 O 1.623703 2.533086 2.978673 4.461336 5.116956 33 H 2.151672 3.202841 3.823441 5.254510 5.928630 34 O 1.474660 2.596045 3.932842 4.966472 5.066641 6 7 8 9 10 6 C 0.000000 7 N 1.473044 0.000000 8 C 2.483432 1.356638 0.000000 9 C 3.729200 2.360023 1.362388 0.000000 10 C 4.163356 2.693604 2.378023 1.432209 0.000000 11 N 3.707076 2.392880 2.776739 2.427642 1.321347 12 C 2.462098 1.436424 2.439999 2.802909 2.330202 13 O 2.655777 2.282280 3.523807 4.026048 3.476358 14 N 5.531269 4.062138 3.631304 2.420383 1.368744 15 H 6.112273 4.647926 3.959629 2.623695 2.059685 16 H 6.014343 4.586697 4.395131 3.304770 2.022575 17 H 4.614967 3.347689 2.134132 1.083252 2.209518 18 H 2.640052 2.074037 1.082935 2.158562 3.396582 19 C 1.534479 2.521263 3.480346 4.643542 4.987252 20 C 2.384951 3.691675 4.431359 5.727361 6.295680 21 O 3.003191 4.455023 5.371360 6.676955 7.122143 22 H 3.406402 4.772601 5.828823 7.067378 7.345407 23 H 3.348420 4.504206 5.131068 6.372523 6.970819 24 H 2.167045 2.617106 3.288583 4.316219 4.718396 25 H 2.190033 3.013181 4.176511 5.200363 5.259182 26 H 1.093368 2.070071 3.216044 4.338936 4.552463 27 H 3.095892 4.345298 4.692671 6.045137 6.916743 28 H 3.335184 3.806971 3.633517 4.733695 5.763072 29 H 4.269586 5.160242 5.162191 6.368222 7.398053 30 O 4.972743 4.803651 3.853343 4.426936 5.780759 31 H 5.673250 5.324618 4.206876 4.525973 5.911245 32 O 6.162094 6.526512 5.926575 6.769139 8.058342 33 H 7.045349 7.423443 6.777740 7.583810 8.910003 34 O 6.328482 6.488458 5.620485 6.316063 7.731990 11 12 13 14 15 11 N 0.000000 12 C 1.365677 0.000000 13 O 2.300343 1.226780 0.000000 14 N 2.291340 3.558503 4.590134 0.000000 15 H 3.187174 4.368448 5.466292 1.009464 0.000000 16 H 2.426746 3.789975 4.635536 1.011590 1.720521 17 H 3.403829 3.885787 5.109086 2.699961 2.496919 18 H 3.857173 3.392688 4.355443 4.564177 4.745584 19 C 4.425433 3.174530 3.049533 6.305242 6.972665 20 C 5.843786 4.576280 4.436507 7.638538 8.217377 21 O 6.506382 5.157294 4.757522 8.481139 9.100314 22 H 6.589126 5.233230 4.633970 8.675632 9.375301 23 H 6.564606 5.357065 5.218980 8.271990 8.847599 24 H 4.325709 3.284856 3.406315 5.961605 6.602223 25 H 4.451444 3.181276 2.658016 6.522041 7.298459 26 H 3.888531 2.595459 2.442243 5.886751 6.511376 27 H 6.721825 5.546753 5.659007 8.256645 8.635603 28 H 5.902131 5.058931 5.555087 6.946129 7.259704 29 H 7.425038 6.418357 6.707676 8.634172 8.949593 30 O 6.463790 6.089954 6.979670 6.654235 6.595121 31 H 6.757165 6.554764 7.540160 6.627845 6.423158 32 O 8.523053 7.870636 8.509310 9.048491 9.079265 33 H 9.421868 8.787469 9.438640 9.866050 9.836884 34 O 8.392253 7.895054 8.706955 8.631306 8.453157 16 17 18 19 20 16 H 0.000000 17 H 3.688988 0.000000 18 H 5.392040 2.520646 0.000000 19 C 6.756924 5.508683 3.588385 0.000000 20 C 8.157976 6.467358 4.185103 1.531776 0.000000 21 O 8.901672 7.484695 5.186917 2.457502 1.422330 22 H 9.010214 7.944972 5.790121 2.606086 1.953626 23 H 8.818010 7.046615 4.829268 2.201486 1.100799 24 H 6.484228 5.095396 3.400639 1.096526 2.174927 25 H 6.823336 6.155854 4.482919 1.091633 2.215279 26 H 6.231141 5.279281 3.479429 2.178572 2.867487 27 H 8.885957 6.582529 4.066664 3.277804 2.172584 28 H 7.729860 5.058642 2.956658 3.042976 2.800884 29 H 9.391680 6.695283 4.393511 3.837742 2.822935 30 O 7.614152 4.151970 2.952978 5.260837 5.279805 31 H 7.621986 4.022858 3.364495 6.090546 6.194859 32 O 9.968746 6.641669 4.966386 6.046293 5.440418 33 H 10.805205 7.380208 5.782598 6.970633 6.282940 34 O 9.582358 5.981914 4.553244 6.828835 6.375567 21 22 23 24 25 21 O 0.000000 22 H 0.970288 0.000000 23 H 2.085253 2.387499 0.000000 24 H 3.381063 3.519541 2.429144 0.000000 25 H 2.669249 2.418649 2.755708 1.772024 0.000000 26 H 2.963386 3.262329 3.923806 3.046661 2.408524 27 H 2.392122 3.354970 2.786638 3.857868 4.113731 28 H 4.135969 4.751084 2.770813 2.600329 4.084799 29 H 3.812920 4.533560 2.513284 3.746430 4.791944 30 O 6.513295 7.216712 5.389169 4.723021 6.304002 31 H 7.404942 8.116347 6.347247 5.541721 7.115110 32 O 6.541960 7.286227 5.176708 5.619622 7.087274 33 H 7.304714 8.076833 6.003930 6.579218 8.013448 34 O 7.279841 8.163271 6.547356 6.617099 7.918764 26 27 28 29 30 26 H 0.000000 27 H 3.428175 0.000000 28 H 4.349172 3.066112 0.000000 29 H 5.062462 2.496217 1.785054 0.000000 30 O 5.966100 4.861510 2.626283 3.721121 0.000000 31 H 6.632661 5.687303 3.585568 4.658840 0.971314 32 O 7.098334 4.779154 3.043253 2.815368 2.539930 33 H 7.946980 5.434732 3.995753 3.561288 3.242939 34 O 7.102505 5.050865 4.221447 4.300368 2.621889 31 32 33 34 31 H 0.000000 32 O 3.121122 0.000000 33 H 3.624295 0.971477 0.000000 34 O 2.630579 2.616331 2.607695 0.000000 Stoichiometry C9H14N3O7P Framework group C1[X(C9H14N3O7P)] Deg. of freedom 96 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 3.407262 -1.227061 -0.072161 2 8 0 2.668774 0.103984 -0.549023 3 6 0 2.063999 1.020857 0.386312 4 6 0 1.084251 1.892532 -0.386268 5 8 0 0.066483 1.077873 -0.986332 6 6 0 -1.210372 1.388733 -0.453378 7 7 0 -1.965033 0.139607 -0.253310 8 6 0 -1.383266 -1.084591 -0.311217 9 6 0 -2.128634 -2.211982 -0.139416 10 6 0 -3.531948 -2.026112 0.078270 11 7 0 -4.112923 -0.840734 0.135761 12 6 0 -3.369611 0.297206 0.002888 13 8 0 -3.810302 1.439075 0.086049 14 7 0 -4.335038 -3.117097 0.273871 15 1 0 -4.026827 -4.021162 -0.052762 16 1 0 -5.330062 -2.937449 0.242764 17 1 0 -1.673944 -3.194506 -0.175988 18 1 0 -0.318060 -1.095392 -0.506073 19 6 0 -0.947569 2.170628 0.840532 20 6 0 0.354266 2.907934 0.511987 21 8 0 0.138485 4.066627 -0.284185 22 1 0 -0.470969 4.650099 0.194965 23 1 0 0.936599 3.154927 1.412899 24 1 0 -0.795911 1.472072 1.672030 25 1 0 -1.781168 2.827572 1.095874 26 1 0 -1.785107 1.990585 -1.162539 27 1 0 1.616442 2.416342 -1.186651 28 1 0 1.548693 0.462994 1.175739 29 1 0 2.852464 1.633978 0.836034 30 8 0 2.216702 -2.029388 0.686702 31 1 0 2.287892 -2.977367 0.487410 32 8 0 4.348360 -0.729808 1.154006 33 1 0 5.270565 -0.976852 0.974352 34 8 0 4.104590 -1.978812 -1.131985 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4171033 0.1960922 0.1412110 Standard basis: 6-31G(d) (6D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 332 symmetry adapted basis functions of A symmetry. 332 basis functions, 640 primitive gaussians, 332 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1842.6042062531 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 332 RedAO= T EigKep= 1.17D-03 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-13362/484748/Gau-9705.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 0.000833 -0.000714 -0.000314 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) = -1383.63411636 A.U. after 10 cycles NFock= 10 Conv=0.71D-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 0.000499678 -0.000244012 -0.000482917 2 8 0.000064932 0.000070217 0.000388198 3 6 -0.000084242 0.000011940 -0.000129206 4 6 0.000281133 0.000328788 0.000152997 5 8 -0.000274476 0.000000328 -0.000281485 6 6 0.000184556 -0.000472215 0.000146743 7 7 0.000071298 0.000233580 0.000199016 8 6 -0.000117366 -0.000112361 -0.000009704 9 6 -0.000081449 0.000082125 -0.000062223 10 6 0.000172313 -0.000896105 0.000022839 11 7 -0.000058989 0.000013209 -0.000203053 12 6 0.000202033 0.000047363 -0.000177517 13 8 -0.000173350 -0.000023232 0.000096264 14 7 -0.000214727 0.000673636 0.000193090 15 1 0.000167648 0.000027065 0.000176906 16 1 -0.000031490 0.000126913 -0.000134678 17 1 -0.000025488 -0.000008157 0.000005730 18 1 0.000034510 0.000010084 -0.000031768 19 6 0.000036762 0.000210902 -0.000072457 20 6 -0.000065530 -0.000300287 -0.000310550 21 8 -0.000107523 0.000238561 0.000337452 22 1 0.000002547 -0.000031405 -0.000036950 23 1 0.000018215 -0.000033210 -0.000043322 24 1 0.000069479 -0.000046201 0.000035726 25 1 0.000013079 0.000025370 0.000007002 26 1 -0.000016443 -0.000001013 -0.000011618 27 1 -0.000044460 -0.000086527 0.000037934 28 1 0.000009535 -0.000080037 0.000043902 29 1 0.000063957 -0.000014333 -0.000014057 30 8 -0.000891362 0.000166811 0.000603689 31 1 0.000494199 0.000239416 -0.000235210 32 8 -0.000357040 -0.000238803 -0.000571288 33 1 -0.000098495 0.000123007 0.000429317 34 8 0.000256558 -0.000041417 -0.000068804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000896105 RMS 0.000241327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000858764 RMS 0.000135318 Search for a local minimum. Step number 13 out of a maximum of 192 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= -4.48D-05 DEPred=-3.02D-05 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 9.45D-02 DXNew= 2.1982D+00 2.8343D-01 Trust test= 1.48D+00 RLast= 9.45D-02 DXMaxT set to 1.31D+00 ITU= 1 1 1 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00207 0.00268 0.00527 0.00663 0.00846 Eigenvalues --- 0.01124 0.01354 0.01485 0.01571 0.01753 Eigenvalues --- 0.01982 0.02017 0.02294 0.02502 0.02668 Eigenvalues --- 0.02913 0.03091 0.03187 0.03219 0.03714 Eigenvalues --- 0.04466 0.05199 0.05408 0.05526 0.05630 Eigenvalues --- 0.05832 0.05848 0.06222 0.06798 0.07185 Eigenvalues --- 0.07209 0.07678 0.08249 0.09191 0.11277 Eigenvalues --- 0.11950 0.13016 0.13630 0.13785 0.15078 Eigenvalues --- 0.15681 0.15866 0.15998 0.16001 0.16015 Eigenvalues --- 0.16092 0.16204 0.16559 0.16996 0.18495 Eigenvalues --- 0.20825 0.21404 0.21671 0.22287 0.22692 Eigenvalues --- 0.24120 0.24871 0.24928 0.25093 0.25513 Eigenvalues --- 0.27737 0.29395 0.30179 0.30221 0.31610 Eigenvalues --- 0.34026 0.34076 0.34091 0.34178 0.34256 Eigenvalues --- 0.34375 0.34567 0.35209 0.35783 0.36690 Eigenvalues --- 0.37806 0.39288 0.41098 0.42069 0.42967 Eigenvalues --- 0.43946 0.45222 0.45275 0.45741 0.46816 Eigenvalues --- 0.47987 0.48253 0.49086 0.51209 0.51276 Eigenvalues --- 0.52918 0.54904 0.56944 0.62949 0.75968 Eigenvalues --- 0.90036 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 RFO step: Lambda=-5.94577026D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.69106 -0.37609 -0.22684 -0.24574 0.09712 RFO-DIIS coefs: 0.14240 -0.08191 Iteration 1 RMS(Cart)= 0.02748749 RMS(Int)= 0.00034709 Iteration 2 RMS(Cart)= 0.00058235 RMS(Int)= 0.00005849 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00005849 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01436 0.00032 -0.00027 0.00059 0.00032 3.01468 R2 3.06872 -0.00057 -0.00013 -0.00104 -0.00117 3.06755 R3 3.06835 -0.00036 0.00059 -0.00075 -0.00016 3.06819 R4 2.78670 -0.00020 0.00034 -0.00026 0.00008 2.78678 R5 2.72623 -0.00001 -0.00047 -0.00005 -0.00052 2.72571 R6 2.87624 0.00002 -0.00011 0.00013 0.00002 2.87626 R7 2.07004 0.00005 0.00005 0.00009 0.00014 2.07018 R8 2.06996 0.00002 0.00028 -0.00007 0.00022 2.07018 R9 2.71200 0.00019 -0.00108 0.00068 -0.00041 2.71159 R10 2.90968 -0.00012 0.00076 -0.00057 0.00019 2.90986 R11 2.06855 -0.00002 0.00007 -0.00006 0.00001 2.06857 R12 2.67984 0.00032 0.00022 0.00044 0.00066 2.68049 R13 2.78365 -0.00019 -0.00134 -0.00017 -0.00150 2.78215 R14 2.89975 0.00011 -0.00026 0.00020 -0.00005 2.89969 R15 2.06617 -0.00000 0.00040 -0.00021 0.00019 2.06636 R16 2.56367 0.00009 -0.00109 0.00028 -0.00081 2.56287 R17 2.71445 -0.00005 0.00175 -0.00012 0.00163 2.71608 R18 2.57454 -0.00003 0.00045 -0.00003 0.00044 2.57498 R19 2.04645 0.00001 0.00005 0.00004 0.00009 2.04654 R20 2.70648 0.00008 -0.00078 0.00044 -0.00034 2.70615 R21 2.04705 0.00000 -0.00017 0.00006 -0.00011 2.04694 R22 2.49698 -0.00019 -0.00002 -0.00009 -0.00013 2.49686 R23 2.58655 -0.00086 0.00201 -0.00164 0.00038 2.58693 R24 2.58076 0.00002 -0.00096 0.00012 -0.00086 2.57990 R25 2.31828 0.00002 -0.00020 0.00009 -0.00011 2.31817 R26 1.90761 -0.00024 0.00073 -0.00057 0.00015 1.90776 R27 1.91163 -0.00019 0.00053 -0.00044 0.00009 1.91172 R28 2.89464 -0.00006 0.00043 -0.00019 0.00025 2.89488 R29 2.07213 0.00002 0.00030 -0.00003 0.00027 2.07240 R30 2.06289 0.00000 -0.00036 0.00011 -0.00025 2.06263 R31 2.68781 0.00037 -0.00011 0.00045 0.00034 2.68815 R32 2.08021 0.00001 0.00017 -0.00005 0.00012 2.08033 R33 1.83358 -0.00002 -0.00006 0.00002 -0.00004 1.83354 R34 1.83552 -0.00017 -0.00012 -0.00012 -0.00025 1.83527 R35 1.83583 -0.00017 -0.00018 -0.00010 -0.00028 1.83554 A1 1.78499 -0.00035 -0.00219 -0.00131 -0.00351 1.78148 A2 1.81166 0.00006 0.00090 0.00037 0.00127 1.81293 A3 2.01468 0.00028 -0.00144 0.00192 0.00048 2.01516 A4 1.79604 0.00036 -0.00118 0.00168 0.00050 1.79655 A5 2.01603 0.00003 0.00237 -0.00018 0.00219 2.01823 A6 2.00951 -0.00037 0.00115 -0.00235 -0.00120 2.00830 A7 2.13009 -0.00029 -0.00062 -0.00108 -0.00170 2.12839 A8 1.88045 0.00007 0.00004 0.00037 0.00041 1.88087 A9 1.91854 -0.00000 -0.00174 0.00019 -0.00155 1.91699 A10 1.89671 0.00000 0.00160 -0.00000 0.00160 1.89830 A11 1.93334 -0.00008 -0.00007 -0.00085 -0.00092 1.93242 A12 1.92964 -0.00000 0.00013 0.00031 0.00044 1.93008 A13 1.90476 0.00001 0.00005 -0.00001 0.00004 1.90480 A14 1.92159 -0.00003 -0.00101 -0.00009 -0.00110 1.92049 A15 1.96789 -0.00002 -0.00198 0.00003 -0.00195 1.96594 A16 1.90948 0.00004 0.00188 0.00012 0.00200 1.91148 A17 1.85673 0.00004 0.00049 0.00016 0.00064 1.85738 A18 1.88673 -0.00003 0.00103 -0.00035 0.00068 1.88741 A19 1.91930 0.00000 -0.00036 0.00011 -0.00024 1.91905 A20 1.93582 -0.00010 0.00012 -0.00005 0.00006 1.93588 A21 1.90333 -0.00004 -0.00086 -0.00057 -0.00143 1.90190 A22 1.84875 -0.00005 -0.00062 -0.00028 -0.00090 1.84785 A23 1.92858 0.00001 0.00039 -0.00002 0.00037 1.92896 A24 1.98811 0.00014 0.00161 0.00065 0.00226 1.99037 A25 1.86040 -0.00005 -0.00085 0.00055 -0.00031 1.86009 A26 1.93527 -0.00001 0.00033 -0.00034 -0.00002 1.93525 A27 2.14089 -0.00000 0.00046 -0.00025 0.00002 2.14091 A28 2.01766 0.00007 0.00095 0.00012 0.00088 2.01854 A29 2.12462 -0.00007 -0.00085 0.00011 -0.00095 2.12367 A30 2.10218 0.00002 0.00078 -0.00009 0.00069 2.10288 A31 2.02471 -0.00000 0.00260 -0.00077 0.00182 2.02654 A32 2.15626 -0.00002 -0.00339 0.00086 -0.00253 2.15372 A33 2.03514 -0.00002 -0.00031 0.00000 -0.00032 2.03483 A34 2.11374 0.00001 0.00048 -0.00017 0.00032 2.11406 A35 2.13426 0.00000 -0.00016 0.00016 0.00001 2.13427 A36 2.15778 -0.00001 -0.00014 -0.00001 -0.00018 2.15759 A37 2.08653 -0.00007 0.00037 -0.00031 0.00007 2.08660 A38 2.03852 0.00008 -0.00023 0.00033 0.00012 2.03864 A39 2.09897 0.00005 0.00048 0.00003 0.00043 2.09940 A40 2.04671 0.00002 -0.00037 0.00009 -0.00034 2.04637 A41 2.05497 -0.00000 -0.00111 0.00051 -0.00058 2.05439 A42 2.18151 -0.00002 0.00149 -0.00060 0.00091 2.18243 A43 2.08113 0.00005 -0.00258 0.00084 -0.00139 2.07974 A44 2.01660 -0.00001 -0.00193 -0.00010 -0.00167 2.01493 A45 2.03691 -0.00003 -0.00258 0.00026 -0.00189 2.03503 A46 1.78233 0.00002 -0.00009 0.00041 0.00032 1.78265 A47 1.91611 0.00001 -0.00135 0.00065 -0.00071 1.91540 A48 1.95315 -0.00001 0.00117 -0.00053 0.00064 1.95379 A49 1.93023 0.00001 -0.00136 0.00053 -0.00084 1.92939 A50 1.99270 -0.00002 0.00083 -0.00069 0.00014 1.99284 A51 1.88770 -0.00002 0.00064 -0.00027 0.00037 1.88807 A52 1.78301 0.00009 -0.00010 0.00034 0.00024 1.78325 A53 1.85730 -0.00002 0.00066 -0.00023 0.00043 1.85773 A54 1.95478 -0.00004 -0.00026 -0.00004 -0.00030 1.95448 A55 1.96411 0.00002 0.00050 0.00022 0.00072 1.96483 A56 1.96282 -0.00005 -0.00083 -0.00010 -0.00092 1.96190 A57 1.93434 0.00001 0.00009 -0.00016 -0.00007 1.93427 A58 1.88467 -0.00007 -0.00003 -0.00043 -0.00046 1.88421 A59 1.90984 0.00015 0.00293 0.00048 0.00341 1.91326 A60 1.90993 -0.00013 0.00316 -0.00154 0.00162 1.91156 D1 1.05421 0.00002 -0.00963 -0.00161 -0.01125 1.04296 D2 -0.80956 -0.00027 -0.00794 -0.00310 -0.01104 -0.82060 D3 -3.02529 -0.00002 -0.00917 -0.00163 -0.01080 -3.03608 D4 2.46115 0.00035 0.02014 0.00946 0.02959 2.49074 D5 -1.94623 0.00041 0.02004 0.00996 0.03001 -1.91623 D6 0.25834 0.00023 0.02213 0.00812 0.03025 0.28859 D7 -2.17070 0.00011 0.01059 0.00743 0.01803 -2.15267 D8 2.25703 0.00034 0.01308 0.00818 0.02125 2.27828 D9 0.04827 0.00027 0.01020 0.00863 0.01884 0.06711 D10 -2.82012 -0.00002 -0.02495 -0.00032 -0.02527 -2.84539 D11 -0.71176 -0.00007 -0.02603 -0.00101 -0.02704 -0.73881 D12 1.37174 -0.00006 -0.02603 -0.00091 -0.02694 1.34479 D13 1.05741 -0.00002 -0.01263 0.00091 -0.01172 1.04569 D14 3.12789 -0.00002 -0.01397 0.00107 -0.01290 3.11499 D15 -1.01367 0.00000 -0.01443 0.00133 -0.01310 -1.02677 D16 -1.04164 -0.00001 -0.01049 0.00095 -0.00954 -1.05118 D17 1.02884 -0.00001 -0.01183 0.00111 -0.01073 1.01811 D18 -3.11272 0.00001 -0.01229 0.00136 -0.01093 -3.12365 D19 3.12776 0.00002 -0.01059 0.00131 -0.00928 3.11848 D20 -1.08494 0.00003 -0.01194 0.00147 -0.01046 -1.09541 D21 1.05668 0.00005 -0.01239 0.00172 -0.01067 1.04601 D22 2.03366 -0.00001 0.00287 0.00116 0.00403 2.03769 D23 -0.10380 0.00002 0.00555 0.00108 0.00663 -0.09717 D24 -2.16454 0.00001 0.00519 0.00104 0.00623 -2.15831 D25 -1.66086 0.00004 -0.00152 -0.00121 -0.00273 -1.66359 D26 2.55977 -0.00002 -0.00230 -0.00152 -0.00381 2.55595 D27 0.44347 0.00001 -0.00269 -0.00114 -0.00383 0.43964 D28 0.44710 0.00000 -0.00361 -0.00120 -0.00481 0.44229 D29 -1.61546 -0.00005 -0.00439 -0.00151 -0.00589 -1.62135 D30 2.55143 -0.00002 -0.00478 -0.00113 -0.00591 2.54552 D31 2.48621 -0.00001 -0.00230 -0.00147 -0.00378 2.48243 D32 0.42365 -0.00006 -0.00308 -0.00178 -0.00486 0.41879 D33 -1.69265 -0.00003 -0.00347 -0.00140 -0.00487 -1.69752 D34 -2.43469 -0.00011 -0.00632 -0.00069 -0.00702 -2.44171 D35 -0.28815 0.00000 -0.00524 -0.00041 -0.00565 -0.29380 D36 1.80906 -0.00003 -0.00500 -0.00100 -0.00601 1.80305 D37 0.22230 -0.00002 0.02516 -0.00511 0.02007 0.24237 D38 -2.91411 0.00002 0.00283 -0.00020 0.00260 -2.91151 D39 -1.83854 -0.00001 0.02552 -0.00476 0.02077 -1.81777 D40 1.30823 0.00003 0.00318 0.00014 0.00331 1.31154 D41 2.30463 -0.00006 0.02469 -0.00513 0.01958 2.32420 D42 -0.83179 -0.00001 0.00235 -0.00023 0.00211 -0.82968 D43 0.55726 -0.00001 0.00272 -0.00035 0.00236 0.55962 D44 -1.49106 -0.00004 0.00491 -0.00145 0.00346 -1.48760 D45 2.69587 -0.00002 0.00426 -0.00120 0.00305 2.69893 D46 2.64918 -0.00002 0.00218 -0.00088 0.00130 2.65047 D47 0.60086 -0.00005 0.00437 -0.00198 0.00239 0.60325 D48 -1.49540 -0.00003 0.00372 -0.00172 0.00199 -1.49341 D49 -1.53557 0.00001 0.00243 0.00003 0.00246 -1.53311 D50 2.69929 -0.00002 0.00463 -0.00107 0.00356 2.70285 D51 0.60303 0.00000 0.00397 -0.00081 0.00316 0.60619 D52 -3.12395 0.00006 -0.01029 0.00247 -0.00778 -3.13173 D53 0.00949 0.00005 -0.01299 0.00301 -0.00997 -0.00048 D54 0.01215 0.00001 0.01347 -0.00273 0.01073 0.02288 D55 -3.13759 0.00001 0.01077 -0.00219 0.00854 -3.12906 D56 3.09316 -0.00005 0.00171 -0.00088 0.00083 3.09399 D57 -0.04876 0.00010 0.00123 0.00063 0.00186 -0.04690 D58 -0.04331 -0.00001 -0.02044 0.00397 -0.01645 -0.05976 D59 3.09796 0.00014 -0.02093 0.00548 -0.01543 3.08253 D60 0.01705 -0.00002 -0.00170 0.00062 -0.00109 0.01597 D61 -3.13336 -0.00002 0.00013 -0.00023 -0.00012 -3.13348 D62 -3.11575 -0.00001 0.00120 0.00005 0.00124 -3.11451 D63 0.01702 -0.00001 0.00303 -0.00081 0.00221 0.01923 D64 -0.01628 0.00001 -0.00295 0.00017 -0.00280 -0.01907 D65 -3.12820 -0.00001 -0.00256 -0.00017 -0.00274 -3.13095 D66 3.13425 0.00002 -0.00481 0.00104 -0.00378 3.13047 D67 0.02232 -0.00001 -0.00442 0.00070 -0.00372 0.01860 D68 -0.01576 -0.00001 -0.00458 0.00119 -0.00339 -0.01914 D69 3.09692 0.00002 -0.00494 0.00152 -0.00344 3.09349 D70 -0.37811 0.00003 -0.01532 0.00323 -0.01221 -0.39031 D71 -2.94315 0.00001 -0.00451 0.00140 -0.00301 -2.94617 D72 2.79116 0.00001 -0.01497 0.00291 -0.01215 2.77901 D73 0.22611 -0.00002 -0.00415 0.00108 -0.00296 0.22315 D74 0.04394 0.00001 0.01560 -0.00312 0.01248 0.05643 D75 -3.09730 -0.00015 0.01611 -0.00476 0.01137 -3.08593 D76 -0.59601 -0.00003 0.00060 0.00078 0.00138 -0.59463 D77 1.38890 0.00000 0.00153 0.00078 0.00231 1.39121 D78 -2.69474 -0.00001 0.00138 0.00066 0.00204 -2.69270 D79 1.44215 0.00001 -0.00159 0.00197 0.00037 1.44252 D80 -2.85612 0.00004 -0.00067 0.00197 0.00130 -2.85482 D81 -0.65658 0.00002 -0.00082 0.00185 0.00103 -0.65554 D82 -2.70744 -0.00003 -0.00119 0.00151 0.00032 -2.70712 D83 -0.72253 0.00000 -0.00027 0.00152 0.00125 -0.72128 D84 1.47702 -0.00001 -0.00041 0.00140 0.00098 1.47800 D85 2.94719 0.00004 0.01638 -0.00200 0.01438 2.96157 D86 1.00816 -0.00006 0.01589 -0.00238 0.01351 1.02167 D87 -1.20668 -0.00001 0.01653 -0.00229 0.01424 -1.19244 Item Value Threshold Converged? Maximum Force 0.000859 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.170083 0.001800 NO RMS Displacement 0.027509 0.001200 NO Predicted change in Energy=-2.846229D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.181866 0.156916 -0.060773 2 8 0 0.168803 0.302170 1.527845 3 6 0 1.384846 0.310741 2.303498 4 6 0 1.012685 0.036323 3.753611 5 8 0 0.366952 -1.240469 3.862278 6 6 0 1.132154 -2.128645 4.660790 7 7 0 1.093081 -3.470382 4.056033 8 6 0 0.654477 -3.690975 2.791804 9 6 0 0.626588 -4.953598 2.280201 10 6 0 1.059529 -6.006723 3.148650 11 7 0 1.491995 -5.807387 4.381135 12 6 0 1.567015 -4.542080 4.888287 13 8 0 2.005951 -4.252293 5.996531 14 7 0 1.068114 -7.297433 2.692576 15 1 0 0.475800 -7.548139 1.914443 16 1 0 1.212532 -8.007087 3.398937 17 1 0 0.285335 -5.140754 1.269348 18 1 0 0.328919 -2.817227 2.240964 19 6 0 2.537948 -1.518453 4.737914 20 6 0 2.240840 -0.016716 4.680922 21 8 0 1.820579 0.504853 5.935863 22 1 0 2.523231 0.331775 6.582191 23 1 0 3.085881 0.563313 4.279207 24 1 0 3.124660 -1.828134 3.864677 25 1 0 3.071261 -1.834940 5.636124 26 1 0 0.692950 -2.222917 5.657731 27 1 0 0.313544 0.802673 4.103099 28 1 0 2.070908 -0.456171 1.927639 29 1 0 1.857673 1.294182 2.206665 30 8 0 0.913534 -1.277725 -0.264481 31 1 0 0.504139 -1.749975 -1.007832 32 8 0 1.316797 1.214864 -0.539115 33 1 0 0.928776 1.844708 -1.168571 34 8 0 -1.128158 0.304566 -0.721667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.595298 0.000000 3 C 2.657179 1.442384 0.000000 4 C 3.905678 2.395171 1.522050 0.000000 5 O 4.168604 2.805098 2.423253 1.434914 0.000000 6 C 5.331040 4.080717 3.401659 2.350390 1.418455 7 N 5.561987 4.634455 4.177727 3.520640 2.353151 8 C 4.813192 4.216477 4.097025 3.866024 2.689529 9 C 5.638731 5.329043 5.318718 5.217214 4.044466 10 C 7.004365 6.574385 6.382043 6.073433 4.868892 11 N 7.551152 6.871593 6.462163 5.896819 4.731985 12 C 6.963648 6.059235 5.501290 4.749373 3.659711 13 O 7.710988 6.639835 5.903012 4.940598 4.038867 14 N 7.995854 7.740757 7.624698 7.410320 6.208594 15 H 7.959633 7.865816 7.920842 7.822714 6.602471 16 H 8.926522 8.581032 8.391421 8.053706 6.834970 17 H 5.463079 5.450305 5.656606 5.788154 4.684247 18 H 3.763661 3.203875 3.301981 3.301270 2.261917 19 C 5.602266 4.385437 3.256068 2.390107 2.357380 20 C 5.172349 3.786413 2.547960 1.539833 2.383109 21 O 6.226242 4.711695 3.663553 2.373698 3.075539 22 H 7.045675 5.575896 4.427593 3.220234 3.810435 23 H 5.237736 4.018399 2.619301 2.202751 3.289382 24 H 5.292411 4.328518 3.168441 2.819393 2.819630 25 H 6.691093 5.465296 4.307475 3.359051 3.288345 26 H 6.214990 4.868958 4.260167 2.971880 2.072470 27 H 4.215705 2.627429 2.151337 1.094638 2.057979 28 H 2.810362 2.086365 1.095493 2.167155 2.694702 29 H 3.040227 2.072961 1.095490 2.165469 3.374575 30 O 1.623278 2.502624 3.056121 4.228666 4.162965 31 H 2.153373 3.279239 3.998387 5.110853 4.898610 32 O 1.623618 2.534408 2.983708 4.461943 5.128657 33 H 2.152611 3.198068 3.823129 5.244537 5.928187 34 O 1.474701 2.596616 3.932791 4.968226 5.063105 6 7 8 9 10 6 C 0.000000 7 N 1.472249 0.000000 8 C 2.482370 1.356212 0.000000 9 C 3.728694 2.360323 1.362619 0.000000 10 C 4.163092 2.693974 2.377834 1.432032 0.000000 11 N 3.706864 2.392993 2.776078 2.427305 1.321280 12 C 2.462829 1.437287 2.439743 2.802831 2.330035 13 O 2.656616 2.282597 3.523044 4.025615 3.476229 14 N 5.531215 4.062752 3.631457 2.420446 1.368944 15 H 6.110986 4.647101 3.959723 2.624531 2.059119 16 H 6.012888 4.585601 4.394184 3.304345 2.021758 17 H 4.614303 3.347867 2.134478 1.083192 2.209311 18 H 2.641002 2.074857 1.082981 2.157366 3.395669 19 C 1.534450 2.522425 3.471982 4.636148 4.985585 20 C 2.385338 3.692648 4.425551 5.722069 6.294724 21 O 3.005836 4.457075 5.371209 6.677138 7.123790 22 H 3.417680 4.783639 5.834534 7.073863 7.355826 23 H 3.348028 4.504637 5.120846 6.362425 6.967757 24 H 2.166607 2.619334 3.274605 4.303423 4.715726 25 H 2.190359 3.014059 4.168437 5.192752 5.257221 26 H 1.093471 2.069230 3.220282 4.343815 4.554894 27 H 3.094151 4.343835 4.693464 6.046124 6.916310 28 H 3.338944 3.817287 3.635522 4.736794 5.772555 29 H 4.273740 5.167769 5.161576 6.368339 7.404566 30 O 5.003015 4.848384 3.902789 4.479932 5.833884 31 H 5.715861 5.380463 4.269346 4.592315 5.975341 32 O 6.184833 6.566351 5.966653 6.817247 8.112775 33 H 7.057644 7.454775 6.812018 7.629043 8.961052 34 O 6.324585 6.481555 5.611293 6.303859 7.719955 11 12 13 14 15 11 N 0.000000 12 C 1.365223 0.000000 13 O 2.300428 1.226721 0.000000 14 N 2.291537 3.558373 4.590047 0.000000 15 H 3.185505 4.367024 5.465108 1.009545 0.000000 16 H 2.425179 3.788153 4.634165 1.011638 1.719630 17 H 3.403476 3.885594 5.108439 2.699923 2.499586 18 H 3.856700 3.393570 4.356161 4.563179 4.744441 19 C 4.429025 3.179251 3.056308 6.304001 6.970048 20 C 5.846582 4.579952 4.441410 7.637909 8.215298 21 O 6.509188 5.160741 4.761144 8.482970 9.101151 22 H 6.602833 5.247677 4.650189 8.686269 9.384716 23 H 6.567852 5.361246 5.225468 8.269226 8.843093 24 H 4.332064 3.292345 3.416557 5.959566 6.598358 25 H 4.455268 3.186003 2.666154 6.520422 7.295751 26 H 3.888007 2.595101 2.440723 5.889279 6.512861 27 H 6.720041 5.545638 5.657033 8.256553 8.634386 28 H 5.915260 5.070897 5.565128 6.956550 7.269152 29 H 7.436015 6.429427 6.719261 8.641491 8.954419 30 O 6.514154 6.134661 7.017243 6.708574 6.652625 31 H 6.817581 6.609824 7.588026 6.692187 6.493012 32 O 8.576221 7.915914 8.548649 9.108505 9.138788 33 H 9.469478 8.825187 9.469552 9.925049 9.896249 34 O 8.382110 7.888315 8.701827 8.618066 8.437224 16 17 18 19 20 16 H 0.000000 17 H 3.689269 0.000000 18 H 5.390391 2.518872 0.000000 19 C 6.756623 5.497843 3.577902 0.000000 20 C 8.157631 6.458995 4.177524 1.531906 0.000000 21 O 8.902744 7.483731 5.187827 2.458347 1.422509 22 H 9.021510 7.948777 5.794607 2.612454 1.953462 23 H 8.816806 7.031265 4.814906 2.200998 1.100864 24 H 6.484798 5.076510 3.380964 1.096667 2.174542 25 H 6.823143 6.144797 4.473526 1.091498 2.215389 26 H 6.231271 5.285625 3.487122 2.178612 2.866609 27 H 8.883462 6.584472 4.070806 3.276979 2.172498 28 H 7.740663 5.056376 2.950811 3.040431 2.793308 29 H 9.399538 6.690233 4.386565 3.844595 2.826167 30 O 7.667746 4.203600 2.998182 5.265038 5.273414 31 H 7.685888 4.090330 3.424092 6.099474 6.195340 32 O 10.028135 6.687924 4.996248 6.067064 5.442374 33 H 10.862803 7.426583 5.806754 6.984758 6.277179 34 O 9.567747 5.967714 4.543770 6.824277 6.375056 21 22 23 24 25 21 O 0.000000 22 H 0.970266 0.000000 23 H 2.085406 2.381999 0.000000 24 H 3.381313 3.523039 2.427418 0.000000 25 H 2.669960 2.426939 2.755550 1.772265 0.000000 26 H 2.964732 3.275821 3.922949 3.046985 2.409846 27 H 2.391417 3.354156 2.788218 3.857508 4.112441 28 H 4.129419 4.742395 2.756699 2.597074 4.081002 29 H 3.811999 4.529285 2.517557 3.755412 4.798478 30 O 6.514951 7.215160 5.362239 4.716139 6.307410 31 H 7.418367 8.125199 6.322141 5.533044 7.123165 32 O 6.533242 7.276560 5.174012 5.649919 7.107251 33 H 7.284470 8.056399 5.997779 6.606456 8.027075 34 O 7.284083 8.165765 6.544754 6.608284 7.914171 26 27 28 29 30 26 H 0.000000 27 H 3.422722 0.000000 28 H 4.351293 3.066862 0.000000 29 H 5.063242 2.494469 1.785234 0.000000 30 O 6.001220 4.874813 2.611485 3.689535 0.000000 31 H 6.684987 5.716113 3.570110 4.629464 0.971182 32 O 7.113960 4.767239 3.073420 2.799669 2.539891 33 H 7.949816 5.408775 4.023061 3.543748 3.250723 34 O 7.099389 5.060136 4.222744 4.297634 2.623199 31 32 33 34 31 H 0.000000 32 O 3.109723 0.000000 33 H 3.623244 0.971328 0.000000 34 O 2.639588 2.615296 2.608205 0.000000 Stoichiometry C9H14N3O7P Framework group C1[X(C9H14N3O7P)] Deg. of freedom 96 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 3.415678 -1.226609 -0.074227 2 8 0 2.651769 0.088166 -0.556703 3 6 0 2.062405 1.014922 0.378307 4 6 0 1.080265 1.887978 -0.389684 5 8 0 0.060732 1.073346 -0.986261 6 6 0 -1.215285 1.387086 -0.452070 7 7 0 -1.972758 0.139666 -0.257921 8 6 0 -1.390172 -1.084361 -0.298697 9 6 0 -2.136202 -2.211197 -0.124307 10 6 0 -3.541416 -2.024470 0.078716 11 7 0 -4.122913 -0.838884 0.123769 12 6 0 -3.378578 0.298381 -0.004396 13 8 0 -3.817636 1.440767 0.079435 14 7 0 -4.346318 -3.114625 0.272885 15 1 0 -4.038337 -4.018215 -0.055528 16 1 0 -5.340780 -2.933221 0.233536 17 1 0 -1.680484 -3.193588 -0.147443 18 1 0 -0.323354 -1.098531 -0.484564 19 6 0 -0.948266 2.164372 0.843718 20 6 0 0.354314 2.900608 0.515115 21 8 0 0.139678 4.064313 -0.274348 22 1 0 -0.457109 4.652099 0.215312 23 1 0 0.939104 3.141350 1.416207 24 1 0 -0.795067 1.462200 1.672068 25 1 0 -1.779954 2.821633 1.103854 26 1 0 -1.788357 1.993197 -1.159104 27 1 0 1.608186 2.414500 -1.191124 28 1 0 1.550478 0.464147 1.174977 29 1 0 2.858326 1.625743 0.818201 30 8 0 2.254512 -2.013272 0.743017 31 1 0 2.336836 -2.968506 0.588277 32 8 0 4.395598 -0.696261 1.106714 33 1 0 5.314765 -0.927352 0.894094 34 8 0 4.081863 -1.999475 -1.138942 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4182217 0.1950882 0.1407923 Standard basis: 6-31G(d) (6D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 332 symmetry adapted basis functions of A symmetry. 332 basis functions, 640 primitive gaussians, 332 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1841.6617625523 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 332 RedAO= T EigKep= 1.17D-03 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-13362/484748/Gau-9705.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 0.000989 -0.000794 -0.000195 Ang= 0.15 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) = -1383.63415112 A.U. after 10 cycles NFock= 10 Conv=0.83D-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 0.000243810 -0.000260866 -0.000443526 2 8 -0.000022868 0.000203657 0.000305813 3 6 -0.000027498 -0.000024692 -0.000085606 4 6 0.000356027 0.000229266 0.000124876 5 8 -0.000277929 -0.000026828 -0.000130018 6 6 -0.000155323 -0.000156741 0.000285172 7 7 0.000795667 -0.000126294 0.000229546 8 6 -0.000544779 -0.000361333 -0.000541915 9 6 0.000038100 0.000175847 0.000094765 10 6 0.000015417 -0.000854443 0.000064455 11 7 0.000191803 -0.000238479 -0.000249011 12 6 0.000037765 0.000656490 -0.000132135 13 8 -0.000269313 -0.000110961 0.000106397 14 7 -0.000237266 0.000583155 0.000220817 15 1 0.000234001 0.000061613 0.000092095 16 1 -0.000075376 0.000104477 -0.000084839 17 1 -0.000071123 0.000018838 -0.000006381 18 1 0.000054417 0.000153845 0.000155094 19 6 0.000043924 0.000087056 -0.000294009 20 6 -0.000064614 -0.000209430 -0.000156751 21 8 -0.000028547 0.000202907 0.000173065 22 1 -0.000029920 -0.000091260 0.000026884 23 1 -0.000028228 -0.000011501 -0.000024257 24 1 0.000076812 -0.000045904 0.000111141 25 1 0.000028376 0.000005886 0.000102082 26 1 0.000051697 0.000009749 -0.000062922 27 1 -0.000063437 -0.000081863 -0.000035648 28 1 0.000007274 -0.000037324 0.000006719 29 1 0.000009248 -0.000032732 0.000032034 30 8 -0.000771642 0.000035706 0.000644659 31 1 0.000441924 0.000293569 -0.000322091 32 8 -0.000056055 -0.000295806 -0.000611932 33 1 -0.000253796 0.000148824 0.000392816 34 8 0.000351452 -0.000004429 0.000012610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000854443 RMS 0.000260349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000782473 RMS 0.000135964 Search for a local minimum. Step number 14 out of a maximum of 192 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= -3.48D-05 DEPred=-2.85D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 2.1982D+00 3.1960D-01 Trust test= 1.22D+00 RLast= 1.07D-01 DXMaxT set to 1.31D+00 ITU= 1 1 1 1 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00194 0.00219 0.00518 0.00636 0.00840 Eigenvalues --- 0.01090 0.01353 0.01493 0.01574 0.01743 Eigenvalues --- 0.01933 0.02017 0.02295 0.02476 0.02720 Eigenvalues --- 0.02801 0.03123 0.03190 0.03305 0.03737 Eigenvalues --- 0.04453 0.05248 0.05414 0.05530 0.05630 Eigenvalues --- 0.05832 0.05921 0.06237 0.06800 0.07141 Eigenvalues --- 0.07204 0.07683 0.08257 0.09199 0.11273 Eigenvalues --- 0.11962 0.13007 0.13621 0.13809 0.15266 Eigenvalues --- 0.15648 0.15894 0.15998 0.16002 0.16021 Eigenvalues --- 0.16078 0.16405 0.16719 0.17131 0.18576 Eigenvalues --- 0.20697 0.21143 0.21701 0.22302 0.22820 Eigenvalues --- 0.23668 0.24903 0.24937 0.25151 0.25509 Eigenvalues --- 0.27580 0.29524 0.30201 0.30215 0.31713 Eigenvalues --- 0.34061 0.34082 0.34110 0.34183 0.34276 Eigenvalues --- 0.34403 0.34562 0.35246 0.35786 0.36699 Eigenvalues --- 0.37533 0.39304 0.41089 0.42011 0.42978 Eigenvalues --- 0.44033 0.45223 0.45306 0.45835 0.46758 Eigenvalues --- 0.47884 0.48195 0.49268 0.51203 0.51362 Eigenvalues --- 0.52566 0.52984 0.56964 0.62788 0.75820 Eigenvalues --- 0.90046 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 RFO step: Lambda=-5.34190684D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.20055 0.61493 -0.70707 -0.15093 -0.07747 RFO-DIIS coefs: 0.11077 0.12398 -0.11475 Iteration 1 RMS(Cart)= 0.02567229 RMS(Int)= 0.00031623 Iteration 2 RMS(Cart)= 0.00051050 RMS(Int)= 0.00002061 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00002061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01468 0.00033 0.00040 0.00030 0.00070 3.01538 R2 3.06755 -0.00048 -0.00134 -0.00048 -0.00182 3.06573 R3 3.06819 -0.00025 -0.00042 -0.00017 -0.00059 3.06760 R4 2.78678 -0.00032 -0.00001 -0.00008 -0.00009 2.78669 R5 2.72571 0.00007 -0.00050 0.00006 -0.00044 2.72527 R6 2.87626 0.00005 -0.00001 0.00009 0.00007 2.87633 R7 2.07018 0.00003 0.00020 -0.00003 0.00017 2.07035 R8 2.07018 -0.00003 0.00038 -0.00017 0.00021 2.07039 R9 2.71159 0.00020 -0.00020 0.00034 0.00014 2.71173 R10 2.90986 -0.00007 -0.00004 -0.00023 -0.00027 2.90960 R11 2.06857 -0.00003 -0.00004 -0.00000 -0.00004 2.06852 R12 2.68049 0.00023 0.00111 -0.00005 0.00106 2.68155 R13 2.78215 -0.00004 -0.00197 0.00041 -0.00156 2.78059 R14 2.89969 0.00004 0.00008 0.00003 0.00011 2.89980 R15 2.06636 -0.00008 0.00033 -0.00020 0.00013 2.06649 R16 2.56287 0.00033 -0.00090 0.00050 -0.00040 2.56246 R17 2.71608 -0.00034 0.00112 -0.00001 0.00111 2.71719 R18 2.57498 -0.00017 0.00022 -0.00003 0.00020 2.57518 R19 2.04654 0.00003 0.00005 0.00004 0.00008 2.04662 R20 2.70615 0.00017 -0.00030 0.00038 0.00008 2.70623 R21 2.04694 0.00003 -0.00014 0.00007 -0.00007 2.04686 R22 2.49686 -0.00012 -0.00057 0.00031 -0.00027 2.49659 R23 2.58693 -0.00078 0.00031 -0.00110 -0.00079 2.58614 R24 2.57990 0.00025 -0.00092 0.00028 -0.00065 2.57925 R25 2.31817 -0.00003 -0.00013 0.00008 -0.00005 2.31812 R26 1.90776 -0.00022 0.00022 -0.00040 -0.00018 1.90758 R27 1.91172 -0.00014 0.00008 -0.00024 -0.00015 1.91156 R28 2.89488 -0.00007 0.00010 -0.00008 0.00002 2.89490 R29 2.07240 -0.00003 0.00036 -0.00014 0.00022 2.07262 R30 2.06263 0.00010 -0.00030 0.00014 -0.00016 2.06248 R31 2.68815 0.00024 0.00102 -0.00017 0.00085 2.68900 R32 2.08033 -0.00002 0.00024 -0.00012 0.00012 2.08045 R33 1.83354 0.00001 -0.00007 0.00003 -0.00004 1.83350 R34 1.83527 -0.00008 -0.00045 0.00009 -0.00036 1.83491 R35 1.83554 -0.00006 -0.00052 0.00015 -0.00037 1.83517 A1 1.78148 -0.00021 -0.00369 -0.00046 -0.00415 1.77733 A2 1.81293 0.00016 -0.00000 0.00107 0.00107 1.81400 A3 2.01516 0.00017 0.00036 0.00111 0.00147 2.01663 A4 1.79655 0.00023 0.00107 0.00079 0.00185 1.79840 A5 2.01823 0.00005 0.00190 0.00004 0.00194 2.02017 A6 2.00830 -0.00038 -0.00003 -0.00231 -0.00234 2.00596 A7 2.12839 -0.00015 -0.00177 -0.00042 -0.00219 2.12620 A8 1.88087 0.00010 0.00025 0.00033 0.00058 1.88145 A9 1.91699 -0.00000 -0.00126 0.00001 -0.00125 1.91574 A10 1.89830 -0.00003 0.00157 -0.00012 0.00145 1.89976 A11 1.93242 -0.00005 -0.00111 -0.00017 -0.00128 1.93114 A12 1.93008 -0.00004 0.00068 -0.00018 0.00050 1.93058 A13 1.90480 0.00002 -0.00010 0.00012 0.00003 1.90483 A14 1.92049 0.00002 -0.00133 0.00021 -0.00113 1.91937 A15 1.96594 0.00001 -0.00177 0.00014 -0.00163 1.96431 A16 1.91148 -0.00002 0.00212 -0.00021 0.00191 1.91339 A17 1.85738 0.00000 0.00066 -0.00001 0.00063 1.85801 A18 1.88741 -0.00004 0.00025 -0.00003 0.00022 1.88762 A19 1.91905 0.00002 0.00008 -0.00009 -0.00001 1.91905 A20 1.93588 -0.00012 0.00008 -0.00008 -0.00002 1.93586 A21 1.90190 0.00002 -0.00112 -0.00029 -0.00141 1.90049 A22 1.84785 0.00003 -0.00082 -0.00006 -0.00088 1.84698 A23 1.92896 -0.00000 0.00027 -0.00007 0.00020 1.92915 A24 1.99037 -0.00004 0.00214 0.00009 0.00222 1.99259 A25 1.86009 0.00003 -0.00082 0.00076 -0.00007 1.86003 A26 1.93525 -0.00003 0.00035 -0.00045 -0.00011 1.93515 A27 2.14091 -0.00001 0.00048 -0.00039 -0.00004 2.14087 A28 2.01854 -0.00007 0.00071 0.00017 0.00075 2.01929 A29 2.12367 0.00008 -0.00103 0.00029 -0.00088 2.12279 A30 2.10288 -0.00008 0.00080 -0.00019 0.00061 2.10349 A31 2.02654 -0.00019 0.00290 -0.00152 0.00138 2.02791 A32 2.15372 0.00027 -0.00372 0.00172 -0.00200 2.15172 A33 2.03483 0.00002 -0.00032 0.00009 -0.00023 2.03460 A34 2.11406 -0.00004 0.00059 -0.00035 0.00024 2.11430 A35 2.13427 0.00002 -0.00025 0.00025 -0.00000 2.13427 A36 2.15759 0.00001 -0.00033 0.00006 -0.00030 2.15730 A37 2.08660 -0.00008 -0.00004 -0.00006 -0.00010 2.08650 A38 2.03864 0.00006 0.00038 0.00001 0.00040 2.03903 A39 2.09940 -0.00003 0.00055 -0.00007 0.00045 2.09985 A40 2.04637 -0.00001 -0.00021 0.00007 -0.00016 2.04621 A41 2.05439 0.00009 -0.00087 0.00051 -0.00036 2.05403 A42 2.18243 -0.00009 0.00109 -0.00058 0.00052 2.18295 A43 2.07974 0.00005 -0.00003 0.00035 0.00037 2.08011 A44 2.01493 -0.00002 0.00062 -0.00068 -0.00000 2.01492 A45 2.03503 0.00000 -0.00063 0.00016 -0.00041 2.03461 A46 1.78265 -0.00003 0.00057 0.00001 0.00059 1.78324 A47 1.91540 0.00006 -0.00115 0.00083 -0.00032 1.91508 A48 1.95379 -0.00002 0.00103 -0.00067 0.00036 1.95414 A49 1.92939 0.00005 -0.00100 0.00065 -0.00036 1.92904 A50 1.99284 -0.00002 0.00036 -0.00063 -0.00027 1.99257 A51 1.88807 -0.00003 0.00012 -0.00011 0.00001 1.88808 A52 1.78325 0.00010 0.00051 0.00006 0.00056 1.78381 A53 1.85773 -0.00003 0.00086 -0.00044 0.00043 1.85816 A54 1.95448 -0.00003 -0.00036 0.00003 -0.00034 1.95415 A55 1.96483 -0.00001 0.00077 -0.00003 0.00074 1.96557 A56 1.96190 -0.00005 -0.00128 0.00027 -0.00101 1.96089 A57 1.93427 0.00003 -0.00032 0.00007 -0.00026 1.93401 A58 1.88421 -0.00001 -0.00053 -0.00013 -0.00066 1.88355 A59 1.91326 0.00002 0.00410 -0.00031 0.00379 1.91705 A60 1.91156 -0.00034 0.00329 -0.00242 0.00087 1.91242 D1 1.04296 0.00003 -0.01011 -0.00109 -0.01121 1.03175 D2 -0.82060 -0.00020 -0.01006 -0.00211 -0.01217 -0.83276 D3 -3.03608 0.00005 -0.01025 -0.00070 -0.01095 -3.04704 D4 2.49074 0.00033 0.02669 0.00977 0.03646 2.52720 D5 -1.91623 0.00051 0.02586 0.01101 0.03686 -1.87937 D6 0.28859 0.00023 0.02783 0.00868 0.03652 0.32512 D7 -2.15267 0.00019 0.00703 0.00885 0.01589 -2.13678 D8 2.27828 0.00029 0.01067 0.00876 0.01942 2.29770 D9 0.06711 0.00029 0.00747 0.00957 0.01705 0.08415 D10 -2.84539 0.00001 -0.02345 0.00061 -0.02284 -2.86823 D11 -0.73881 0.00001 -0.02538 0.00061 -0.02477 -0.76358 D12 1.34479 0.00002 -0.02530 0.00070 -0.02460 1.32020 D13 1.04569 0.00001 -0.01097 0.00199 -0.00897 1.03672 D14 3.11499 0.00003 -0.01219 0.00221 -0.00998 3.10501 D15 -1.02677 0.00006 -0.01176 0.00203 -0.00973 -1.03650 D16 -1.05118 -0.00002 -0.00893 0.00187 -0.00706 -1.05824 D17 1.01811 0.00000 -0.01015 0.00209 -0.00806 1.01005 D18 -3.12365 0.00003 -0.00972 0.00191 -0.00781 -3.13147 D19 3.11848 0.00001 -0.00853 0.00195 -0.00657 3.11191 D20 -1.09541 0.00003 -0.00974 0.00217 -0.00758 -1.10298 D21 1.04601 0.00006 -0.00932 0.00199 -0.00733 1.03868 D22 2.03769 0.00003 0.00321 0.00058 0.00380 2.04149 D23 -0.09717 0.00000 0.00572 0.00031 0.00603 -0.09114 D24 -2.15831 -0.00000 0.00516 0.00043 0.00559 -2.15272 D25 -1.66359 0.00001 -0.00245 -0.00047 -0.00292 -1.66651 D26 2.55595 -0.00001 -0.00390 -0.00028 -0.00418 2.55177 D27 0.43964 -0.00001 -0.00385 -0.00010 -0.00394 0.43570 D28 0.44229 0.00003 -0.00471 -0.00014 -0.00485 0.43744 D29 -1.62135 0.00001 -0.00615 0.00004 -0.00611 -1.62746 D30 2.54552 0.00002 -0.00610 0.00023 -0.00587 2.53965 D31 2.48243 0.00000 -0.00401 -0.00023 -0.00424 2.47819 D32 0.41879 -0.00002 -0.00546 -0.00004 -0.00550 0.41329 D33 -1.69752 -0.00001 -0.00541 0.00014 -0.00527 -1.70279 D34 -2.44171 0.00001 -0.00570 -0.00023 -0.00593 -2.44764 D35 -0.29380 -0.00001 -0.00426 -0.00032 -0.00458 -0.29838 D36 1.80305 -0.00003 -0.00419 -0.00094 -0.00512 1.79792 D37 0.24237 -0.00011 0.02055 -0.00792 0.01265 0.25502 D38 -2.91151 0.00003 0.00285 -0.00101 0.00182 -2.90969 D39 -1.81777 -0.00013 0.02101 -0.00770 0.01333 -1.80444 D40 1.31154 0.00001 0.00331 -0.00079 0.00250 1.31404 D41 2.32420 -0.00009 0.01980 -0.00773 0.01209 2.33629 D42 -0.82968 0.00005 0.00210 -0.00082 0.00126 -0.82842 D43 0.55962 0.00002 0.00108 0.00022 0.00130 0.56092 D44 -1.48760 -0.00005 0.00243 -0.00088 0.00154 -1.48606 D45 2.69893 -0.00003 0.00239 -0.00087 0.00152 2.70044 D46 2.65047 0.00004 0.00038 -0.00013 0.00025 2.65072 D47 0.60325 -0.00003 0.00173 -0.00123 0.00050 0.60375 D48 -1.49341 -0.00002 0.00169 -0.00122 0.00047 -1.49294 D49 -1.53311 0.00002 0.00106 0.00059 0.00165 -1.53146 D50 2.70285 -0.00005 0.00241 -0.00051 0.00189 2.70475 D51 0.60619 -0.00003 0.00237 -0.00050 0.00187 0.60806 D52 -3.13173 0.00010 -0.00711 0.00271 -0.00437 -3.13610 D53 -0.00048 0.00009 -0.00910 0.00335 -0.00574 -0.00622 D54 0.02288 -0.00004 0.01172 -0.00461 0.00709 0.02996 D55 -3.12906 -0.00005 0.00973 -0.00398 0.00571 -3.12334 D56 3.09399 -0.00007 0.00154 -0.00097 0.00057 3.09455 D57 -0.04690 0.00011 0.00287 -0.00071 0.00216 -0.04474 D58 -0.05976 0.00007 -0.01602 0.00586 -0.01014 -0.06990 D59 3.08253 0.00024 -0.01469 0.00612 -0.00854 3.07399 D60 0.01597 0.00001 -0.00278 0.00159 -0.00120 0.01477 D61 -3.13348 -0.00003 -0.00016 -0.00019 -0.00036 -3.13384 D62 -3.11451 0.00003 -0.00065 0.00092 0.00025 -3.11425 D63 0.01923 -0.00001 0.00196 -0.00086 0.00109 0.02033 D64 -0.01907 -0.00000 -0.00167 0.00007 -0.00161 -0.02068 D65 -3.13095 -0.00002 -0.00128 -0.00036 -0.00165 -3.13260 D66 3.13047 0.00004 -0.00432 0.00188 -0.00246 3.12802 D67 0.01860 0.00002 -0.00394 0.00144 -0.00251 0.01609 D68 -0.01914 0.00003 -0.00310 0.00136 -0.00174 -0.02088 D69 3.09349 0.00004 -0.00346 0.00178 -0.00170 3.09179 D70 -0.39031 0.00011 -0.00864 0.00385 -0.00482 -0.39513 D71 -2.94617 0.00006 -0.00870 0.00411 -0.00458 -2.95075 D72 2.77901 0.00010 -0.00828 0.00344 -0.00485 2.77416 D73 0.22315 0.00004 -0.00834 0.00370 -0.00462 0.21853 D74 0.05643 -0.00006 0.01142 -0.00414 0.00730 0.06373 D75 -3.08593 -0.00025 0.00999 -0.00442 0.00558 -3.08035 D76 -0.59463 -0.00005 0.00201 -0.00008 0.00192 -0.59271 D77 1.39121 -0.00003 0.00361 -0.00057 0.00305 1.39425 D78 -2.69270 -0.00005 0.00276 -0.00028 0.00248 -2.69022 D79 1.44252 0.00003 0.00055 0.00116 0.00171 1.44423 D80 -2.85482 0.00004 0.00216 0.00067 0.00283 -2.85199 D81 -0.65554 0.00003 0.00130 0.00096 0.00226 -0.65329 D82 -2.70712 0.00000 0.00020 0.00105 0.00125 -2.70587 D83 -0.72128 0.00001 0.00181 0.00057 0.00237 -0.71890 D84 1.47800 0.00000 0.00095 0.00085 0.00181 1.47980 D85 2.96157 -0.00001 0.01397 -0.00347 0.01049 2.97206 D86 1.02167 -0.00011 0.01251 -0.00328 0.00923 1.03090 D87 -1.19244 -0.00006 0.01388 -0.00368 0.01021 -1.18223 Item Value Threshold Converged? Maximum Force 0.000782 0.000450 NO RMS Force 0.000136 0.000300 YES Maximum Displacement 0.166550 0.001800 NO RMS Displacement 0.025680 0.001200 NO Predicted change in Energy=-2.426013D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.182025 0.162308 -0.066740 2 8 0 0.163944 0.281917 1.524335 3 6 0 1.380095 0.303856 2.299125 4 6 0 1.012040 0.030876 3.750598 5 8 0 0.367330 -1.246376 3.860876 6 6 0 1.132772 -2.132725 4.662185 7 7 0 1.087726 -3.475912 4.063097 8 6 0 0.658268 -3.698162 2.796250 9 6 0 0.628712 -4.961893 2.287204 10 6 0 1.051598 -6.014633 3.161126 11 7 0 1.478067 -5.813472 4.395252 12 6 0 1.558491 -4.547322 4.898528 13 8 0 1.997887 -4.255599 6.006052 14 7 0 1.056237 -7.306267 2.708877 15 1 0 0.464021 -7.557502 1.930963 16 1 0 1.197317 -8.014342 3.417378 17 1 0 0.294305 -5.150076 1.274298 18 1 0 0.339264 -2.825583 2.239665 19 6 0 2.539350 -1.523481 4.733462 20 6 0 2.244261 -0.021498 4.672305 21 8 0 1.831728 0.506736 5.927534 22 1 0 2.541548 0.342597 6.568308 23 1 0 3.088750 0.554787 4.263929 24 1 0 3.123127 -1.836607 3.859338 25 1 0 3.075170 -1.837370 5.630991 26 1 0 0.695601 -2.221699 5.660581 27 1 0 0.314053 0.796791 4.103259 28 1 0 2.071135 -0.459859 1.925628 29 1 0 1.846235 1.290213 2.198335 30 8 0 0.960193 -1.244239 -0.285802 31 1 0 0.592274 -1.707998 -1.055468 32 8 0 1.280431 1.264486 -0.529151 33 1 0 0.868207 1.899153 -1.137728 34 8 0 -1.130957 0.277756 -0.728066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.595668 0.000000 3 C 2.655697 1.442152 0.000000 4 C 3.908743 2.395524 1.522090 0.000000 5 O 4.176709 2.799370 2.422392 1.434986 0.000000 6 C 5.341707 4.076178 3.403256 2.350900 1.419018 7 N 5.577858 4.628171 4.181355 3.521498 2.351743 8 C 4.829777 4.207512 4.096867 3.865444 2.688741 9 C 5.656679 5.319354 5.319101 5.216915 4.043492 10 C 7.023523 6.566092 6.385473 6.074308 4.867663 11 N 7.569614 6.864609 6.467230 5.898234 4.730503 12 C 6.980627 6.054047 5.506600 4.751446 3.659484 13 O 7.726193 6.636127 5.908604 4.942957 4.039297 14 N 8.015479 7.731744 7.628025 7.410857 6.206768 15 H 7.979086 7.855692 7.923111 7.822715 6.600320 16 H 8.945809 8.572012 8.395017 8.054246 6.833076 17 H 5.480183 5.439307 5.654608 5.787009 4.683438 18 H 3.777793 3.193586 3.298523 3.300743 2.263406 19 C 5.607211 4.381839 3.257151 2.390549 2.357088 20 C 5.171572 3.785431 2.546492 1.539692 2.383613 21 O 6.226675 4.713832 3.662033 2.374317 3.080413 22 H 7.044411 5.576589 4.424523 3.221188 3.818672 23 H 5.230468 4.016755 2.615898 2.202434 3.288277 24 H 5.297154 4.324020 3.170806 2.820639 2.818296 25 H 6.695756 5.461798 4.308069 3.358976 3.288614 26 H 6.224907 4.864081 4.259853 2.970229 2.073151 27 H 4.220059 2.634098 2.152749 1.094615 2.058184 28 H 2.815202 2.085340 1.095581 2.166338 2.695690 29 H 3.028586 2.073895 1.095603 2.165949 3.374239 30 O 1.622316 2.497952 3.042165 4.233336 4.188846 31 H 2.154978 3.286125 3.990178 5.128173 4.943089 32 O 1.623305 2.535506 2.988627 4.462072 5.139117 33 H 2.152787 3.193433 3.823475 5.235158 5.927164 34 O 1.474653 2.598096 3.933186 4.971099 5.062236 6 7 8 9 10 6 C 0.000000 7 N 1.471424 0.000000 8 C 2.481423 1.355998 0.000000 9 C 3.728110 2.360642 1.362724 0.000000 10 C 4.162809 2.694431 2.377789 1.432073 0.000000 11 N 3.706533 2.393090 2.775503 2.427027 1.321140 12 C 2.463204 1.437874 2.439476 2.802743 2.329916 13 O 2.657254 2.282844 3.522520 4.025335 3.476100 14 N 5.530534 4.062822 3.631038 2.420056 1.368528 15 H 6.110239 4.646975 3.959919 2.625113 2.058881 16 H 6.012248 4.585445 4.393834 3.304247 2.021320 17 H 4.613591 3.348096 2.134681 1.083153 2.209315 18 H 2.641650 2.075579 1.083026 2.156354 3.395077 19 C 1.534510 2.523606 3.467059 4.632212 4.985588 20 C 2.385956 3.693465 4.421856 5.718934 6.294742 21 O 3.009386 4.459950 5.372441 6.678710 7.126702 22 H 3.427124 4.792776 5.839769 7.079860 7.365000 23 H 3.347712 4.504549 5.113599 6.355548 6.965877 24 H 2.166510 2.621392 3.266661 4.296642 4.715362 25 H 2.190600 3.015467 4.164099 5.189288 5.257814 26 H 1.093540 2.068519 3.222690 4.346586 4.556354 27 H 3.092695 4.342370 4.693758 6.046446 6.915713 28 H 3.341819 3.825238 3.638789 4.741270 5.781127 29 H 4.277393 5.173841 5.162621 6.370173 7.410749 30 O 5.030086 4.889739 3.951194 4.533342 5.886112 31 H 5.758827 5.437895 4.335993 4.665042 6.044646 32 O 6.205870 6.602822 6.006102 6.864721 8.164318 33 H 7.068594 7.482519 6.844720 7.672123 9.007874 34 O 6.323741 6.478258 5.606252 6.296207 7.712556 11 12 13 14 15 11 N 0.000000 12 C 1.364878 0.000000 13 O 2.300404 1.226695 0.000000 14 N 2.291340 3.557894 4.589624 0.000000 15 H 3.184753 4.366405 5.464583 1.009450 0.000000 16 H 2.424641 3.787411 4.633605 1.011557 1.719260 17 H 3.403197 3.885425 5.108012 2.699578 2.501143 18 H 3.856282 3.394179 4.356794 4.561879 4.743619 19 C 4.432237 3.183228 3.062210 6.303902 6.969247 20 C 5.848998 4.583070 4.446031 7.637690 8.214351 21 O 6.512911 5.164980 4.765880 8.485527 9.103579 22 H 6.614405 5.259836 4.664237 8.695199 9.393224 23 H 6.570104 5.364319 5.231136 8.267132 8.839749 24 H 4.336921 3.297875 3.424335 5.959260 6.596827 25 H 4.459504 3.190714 2.673769 6.521018 7.295767 26 H 3.887692 2.594961 2.439682 5.890284 6.514175 27 H 6.718316 5.544422 5.655313 8.255585 8.633399 28 H 5.925534 5.080186 5.573408 6.965401 7.277320 29 H 7.444753 6.438218 6.728874 8.647787 8.959022 30 O 6.561886 6.176211 7.052129 6.762064 6.709510 31 H 6.881126 6.666738 7.637479 6.762113 6.569012 32 O 8.624750 7.957017 8.584577 9.164764 9.194899 33 H 9.511592 8.858324 9.496881 9.978551 9.950304 34 O 8.376065 7.884990 8.699961 8.608937 8.426486 16 17 18 19 20 16 H 0.000000 17 H 3.689477 0.000000 18 H 5.389479 2.517384 0.000000 19 C 6.757544 5.491652 3.571396 0.000000 20 C 8.158216 6.453766 4.172486 1.531918 0.000000 21 O 8.905736 7.484371 5.189623 2.459333 1.422960 22 H 9.031819 7.952743 5.798670 2.617043 1.953401 23 H 8.816129 7.020846 4.804604 2.200341 1.100925 24 H 6.486022 5.065940 3.369170 1.096784 2.174383 25 H 6.825056 6.139056 4.467979 1.091415 2.215148 26 H 6.232045 5.289226 3.492037 2.178639 2.866343 27 H 8.881816 6.585487 4.073722 3.276090 2.172351 28 H 7.749780 5.057618 2.948669 3.038824 2.786820 29 H 9.406482 6.688771 4.383201 3.850215 2.828345 30 O 7.720366 4.258271 3.043711 5.269224 5.265619 31 H 7.755153 4.167072 3.488683 6.110390 6.195218 32 O 10.083583 6.735835 5.028002 6.087096 5.444067 33 H 10.914884 7.472540 5.831783 6.998430 6.272074 34 O 9.558476 5.958372 4.538688 6.822310 6.375395 21 22 23 24 25 21 O 0.000000 22 H 0.970246 0.000000 23 H 2.085664 2.377944 0.000000 24 H 3.381775 3.525008 2.425621 0.000000 25 H 2.670004 2.432195 2.755260 1.772301 0.000000 26 H 2.967560 3.287416 3.922585 3.047237 2.410588 27 H 2.390701 3.353281 2.789860 3.858131 4.110539 28 H 4.123939 4.734945 2.744576 2.596413 4.078644 29 H 3.810639 4.525274 2.520193 3.763826 4.803663 30 O 6.513911 7.210933 5.335476 4.712894 6.311368 31 H 7.429914 8.131825 6.296712 5.529655 7.133740 32 O 6.524331 7.267340 5.171780 5.680770 7.126707 33 H 7.265337 8.037782 5.992999 6.634097 8.040388 34 O 7.288824 8.168757 6.542377 6.603942 7.912198 26 27 28 29 30 26 H 0.000000 27 H 3.417911 0.000000 28 H 4.352706 3.067341 0.000000 29 H 5.064053 2.493949 1.785413 0.000000 30 O 6.031990 4.883355 2.596125 3.657794 0.000000 31 H 6.736459 5.741414 3.554126 4.598796 0.970991 32 O 7.127994 4.755192 3.102340 2.785674 2.540763 33 H 7.951618 5.384258 4.049212 3.529400 3.258091 34 O 7.099184 5.069434 4.223691 4.295646 2.623924 31 32 33 34 31 H 0.000000 32 O 3.096164 0.000000 33 H 3.618625 0.971132 0.000000 34 O 2.649516 2.613044 2.606417 0.000000 Stoichiometry C9H14N3O7P Framework group C1[X(C9H14N3O7P)] Deg. of freedom 96 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 3.424504 -1.226291 -0.075211 2 8 0 2.637457 0.073249 -0.562968 3 6 0 2.060727 1.008319 0.371286 4 6 0 1.076726 1.882604 -0.392995 5 8 0 0.055107 1.067771 -0.985894 6 6 0 -1.220211 1.385123 -0.450672 7 7 0 -1.980336 0.139692 -0.260403 8 6 0 -1.398392 -1.084711 -0.290561 9 6 0 -2.145721 -2.210672 -0.115265 10 6 0 -3.552056 -2.022410 0.078674 11 7 0 -4.132625 -0.836272 0.116458 12 6 0 -3.386895 0.300004 -0.008661 13 8 0 -3.824392 1.443004 0.074581 14 7 0 -4.358492 -3.111193 0.271233 15 1 0 -4.051247 -4.015303 -0.056144 16 1 0 -5.352556 -2.928613 0.229432 17 1 0 -1.690214 -3.193274 -0.130361 18 1 0 -0.330523 -1.102121 -0.470274 19 6 0 -0.948900 2.159830 0.845838 20 6 0 0.355028 2.893530 0.516859 21 8 0 0.142759 4.061883 -0.267174 22 1 0 -0.443975 4.652915 0.230623 23 1 0 0.942003 3.128590 1.418105 24 1 0 -0.795876 1.455690 1.672704 25 1 0 -1.778254 2.818775 1.108802 26 1 0 -1.791532 1.994483 -1.156435 27 1 0 1.600731 2.410531 -1.196047 28 1 0 1.551075 0.463633 1.173700 29 1 0 2.862630 1.617064 0.803404 30 8 0 2.290481 -1.995691 0.793076 31 1 0 2.389053 -2.955795 0.686751 32 8 0 4.438473 -0.665478 1.061659 33 1 0 5.352912 -0.883922 0.818387 34 8 0 4.063434 -2.020184 -1.141094 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4193596 0.1940599 0.1403582 Standard basis: 6-31G(d) (6D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 332 symmetry adapted basis functions of A symmetry. 332 basis functions, 640 primitive gaussians, 332 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1840.6988808590 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 332 RedAO= T EigKep= 1.17D-03 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-13362/484748/Gau-9705.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 0.001003 -0.000709 -0.000104 Ang= 0.14 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) = -1383.63418231 A.U. after 10 cycles NFock= 10 Conv=0.65D-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 -0.000135782 -0.000224312 -0.000186585 2 8 -0.000141354 0.000284829 0.000080569 3 6 0.000063536 -0.000091161 0.000018837 4 6 0.000258129 0.000028270 0.000033289 5 8 -0.000146328 -0.000015373 0.000090939 6 6 -0.000490249 0.000319906 0.000309748 7 7 0.001354205 -0.000489464 0.000187605 8 6 -0.000832085 -0.000519752 -0.000968304 9 6 0.000144658 0.000200959 0.000256327 10 6 -0.000150102 -0.000486935 -0.000000374 11 7 0.000418346 -0.000437555 -0.000169419 12 6 -0.000200628 0.001055566 -0.000012644 13 8 -0.000262566 -0.000134962 0.000067316 14 7 -0.000155540 0.000259720 0.000178126 15 1 0.000218853 0.000087707 -0.000026009 16 1 -0.000116937 0.000055317 0.000006557 17 1 -0.000100375 0.000045950 -0.000017494 18 1 0.000055940 0.000256758 0.000317740 19 6 0.000052574 -0.000118099 -0.000415268 20 6 -0.000038565 -0.000020478 0.000114289 21 8 0.000082533 0.000068819 -0.000110952 22 1 -0.000055468 -0.000124466 0.000092137 23 1 -0.000072626 0.000013659 0.000008241 24 1 0.000050463 -0.000025510 0.000154610 25 1 0.000039653 -0.000020858 0.000171320 26 1 0.000096881 0.000020878 -0.000091964 27 1 -0.000061164 -0.000041002 -0.000098218 28 1 -0.000015103 0.000029958 -0.000047026 29 1 -0.000056289 -0.000044556 0.000081211 30 8 -0.000471979 -0.000177422 0.000655269 31 1 0.000368780 0.000310985 -0.000452976 32 8 0.000423365 -0.000324711 -0.000670914 33 1 -0.000401907 0.000221867 0.000315508 34 8 0.000277133 0.000035470 0.000128506 ------------------------------------------------------------------- Cartesian Forces: Max 0.001354205 RMS 0.000310051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000588929 RMS 0.000145434 Search for a local minimum. Step number 15 out of a maximum of 192 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= -3.12D-05 DEPred=-2.43D-05 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 9.76D-02 DXNew= 2.1982D+00 2.9286D-01 Trust test= 1.29D+00 RLast= 9.76D-02 DXMaxT set to 1.31D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00148 0.00212 0.00509 0.00609 0.00835 Eigenvalues --- 0.01063 0.01351 0.01488 0.01576 0.01717 Eigenvalues --- 0.01832 0.02017 0.02295 0.02366 0.02599 Eigenvalues --- 0.02774 0.03134 0.03191 0.03342 0.03733 Eigenvalues --- 0.04448 0.05260 0.05421 0.05554 0.05631 Eigenvalues --- 0.05833 0.05994 0.06245 0.06805 0.07015 Eigenvalues --- 0.07190 0.07673 0.08260 0.09223 0.11272 Eigenvalues --- 0.11978 0.13001 0.13610 0.13829 0.15371 Eigenvalues --- 0.15683 0.15910 0.15993 0.16001 0.16027 Eigenvalues --- 0.16069 0.16465 0.16742 0.17527 0.18676 Eigenvalues --- 0.20954 0.21394 0.21865 0.22333 0.23115 Eigenvalues --- 0.23828 0.24891 0.25001 0.25287 0.25585 Eigenvalues --- 0.27715 0.29655 0.30179 0.30219 0.31621 Eigenvalues --- 0.34065 0.34086 0.34116 0.34178 0.34286 Eigenvalues --- 0.34439 0.34564 0.35282 0.35789 0.36652 Eigenvalues --- 0.37687 0.39327 0.40995 0.42152 0.42974 Eigenvalues --- 0.44267 0.45225 0.45358 0.45802 0.46308 Eigenvalues --- 0.47939 0.48615 0.50187 0.50919 0.51229 Eigenvalues --- 0.52556 0.53077 0.57098 0.63213 0.75577 Eigenvalues --- 0.90066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-7.54134963D-05. 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 9 DidBck=T Rises=F RFO-DIIS coefs: 0.74836 1.32022 -2.00000 0.68427 0.24716 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.04280518 RMS(Int)= 0.00088589 Iteration 2 RMS(Cart)= 0.00133227 RMS(Int)= 0.00003163 Iteration 3 RMS(Cart)= 0.00000164 RMS(Int)= 0.00003161 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01538 0.00022 0.00057 0.00122 0.00179 3.01717 R2 3.06573 -0.00019 -0.00071 -0.00292 -0.00363 3.06210 R3 3.06760 0.00005 -0.00063 0.00002 -0.00061 3.06699 R4 2.78669 -0.00030 -0.00025 0.00004 -0.00021 2.78648 R5 2.72527 0.00014 -0.00000 -0.00033 -0.00033 2.72494 R6 2.87633 0.00006 -0.00006 0.00039 0.00033 2.87666 R7 2.07035 -0.00001 0.00008 0.00005 0.00012 2.07047 R8 2.07039 -0.00007 -0.00008 0.00037 0.00029 2.07068 R9 2.71173 0.00009 0.00058 0.00000 0.00058 2.71231 R10 2.90960 0.00003 -0.00054 0.00023 -0.00032 2.90928 R11 2.06852 -0.00002 -0.00004 -0.00007 -0.00011 2.06841 R12 2.68155 0.00003 0.00045 0.00136 0.00181 2.68336 R13 2.78059 0.00016 0.00000 -0.00213 -0.00213 2.77846 R14 2.89980 -0.00007 0.00013 0.00000 0.00013 2.89994 R15 2.06649 -0.00012 -0.00014 0.00025 0.00010 2.06660 R16 2.56246 0.00049 0.00064 -0.00045 0.00017 2.56264 R17 2.71719 -0.00054 -0.00087 0.00179 0.00093 2.71811 R18 2.57518 -0.00026 -0.00026 0.00015 -0.00013 2.57505 R19 2.04662 0.00003 0.00002 0.00010 0.00012 2.04674 R20 2.70623 0.00019 0.00058 -0.00015 0.00043 2.70665 R21 2.04686 0.00004 0.00005 -0.00010 -0.00005 2.04681 R22 2.49659 0.00006 -0.00020 -0.00019 -0.00038 2.49622 R23 2.58614 -0.00043 -0.00157 0.00029 -0.00129 2.58486 R24 2.57925 0.00042 0.00050 -0.00097 -0.00046 2.57879 R25 2.31812 -0.00007 0.00003 -0.00012 -0.00009 2.31803 R26 1.90758 -0.00013 -0.00052 0.00032 -0.00019 1.90739 R27 1.91156 -0.00005 -0.00037 0.00031 -0.00007 1.91150 R28 2.89490 -0.00006 -0.00031 0.00018 -0.00012 2.89478 R29 2.07262 -0.00009 -0.00007 0.00023 0.00016 2.07278 R30 2.06248 0.00017 0.00020 -0.00021 -0.00001 2.06246 R31 2.68900 -0.00004 0.00048 0.00096 0.00144 2.69044 R32 2.08045 -0.00005 -0.00005 0.00016 0.00011 2.08055 R33 1.83350 0.00004 -0.00001 0.00001 0.00000 1.83350 R34 1.83491 0.00007 -0.00015 -0.00026 -0.00041 1.83450 R35 1.83517 0.00012 -0.00013 -0.00019 -0.00032 1.83485 A1 1.77733 0.00003 -0.00007 -0.00634 -0.00641 1.77092 A2 1.81400 0.00031 0.00009 0.00420 0.00429 1.81829 A3 2.01663 -0.00007 0.00100 0.00013 0.00113 2.01777 A4 1.79840 -0.00006 0.00118 0.00043 0.00161 1.80001 A5 2.02017 0.00012 -0.00051 0.00512 0.00461 2.02477 A6 2.00596 -0.00027 -0.00148 -0.00374 -0.00522 2.00074 A7 2.12620 0.00011 -0.00063 -0.00268 -0.00331 2.12289 A8 1.88145 0.00010 0.00008 0.00133 0.00141 1.88285 A9 1.91574 -0.00002 0.00019 -0.00151 -0.00132 1.91443 A10 1.89976 -0.00005 0.00008 0.00149 0.00157 1.90132 A11 1.93114 0.00003 -0.00026 -0.00142 -0.00168 1.92946 A12 1.93058 -0.00009 -0.00007 0.00013 0.00005 1.93063 A13 1.90483 0.00002 -0.00000 0.00002 0.00002 1.90484 A14 1.91937 0.00006 -0.00014 -0.00123 -0.00136 1.91801 A15 1.96431 0.00006 0.00041 -0.00224 -0.00183 1.96248 A16 1.91339 -0.00008 -0.00017 0.00260 0.00244 1.91583 A17 1.85801 -0.00005 -0.00001 0.00083 0.00081 1.85882 A18 1.88762 -0.00003 -0.00059 0.00068 0.00010 1.88772 A19 1.91905 0.00003 0.00045 -0.00062 -0.00018 1.91887 A20 1.93586 -0.00010 -0.00028 -0.00011 -0.00039 1.93547 A21 1.90049 0.00009 0.00022 -0.00186 -0.00165 1.89884 A22 1.84698 0.00013 0.00022 -0.00135 -0.00113 1.84584 A23 1.92915 -0.00002 -0.00009 0.00052 0.00043 1.92958 A24 1.99259 -0.00026 -0.00027 0.00297 0.00270 1.99529 A25 1.86003 0.00010 0.00022 -0.00002 0.00020 1.86022 A26 1.93515 -0.00004 -0.00029 -0.00029 -0.00058 1.93456 A27 2.14087 0.00000 -0.00009 -0.00028 -0.00017 2.14070 A28 2.01929 -0.00022 -0.00048 0.00116 0.00088 2.02018 A29 2.12279 0.00022 0.00009 -0.00119 -0.00086 2.12193 A30 2.10349 -0.00016 -0.00016 0.00071 0.00056 2.10405 A31 2.02791 -0.00034 -0.00086 0.00158 0.00071 2.02863 A32 2.15172 0.00050 0.00103 -0.00231 -0.00129 2.15043 A33 2.03460 0.00006 0.00006 -0.00016 -0.00009 2.03451 A34 2.11430 -0.00009 -0.00010 0.00017 0.00007 2.11436 A35 2.13427 0.00004 0.00004 -0.00001 0.00003 2.13429 A36 2.15730 0.00005 -0.00008 -0.00039 -0.00042 2.15688 A37 2.08650 -0.00004 -0.00029 0.00015 -0.00016 2.08634 A38 2.03903 -0.00000 0.00039 0.00021 0.00058 2.03961 A39 2.09985 -0.00012 -0.00009 0.00059 0.00060 2.10045 A40 2.04621 -0.00003 0.00014 -0.00030 -0.00010 2.04611 A41 2.05403 0.00012 0.00012 -0.00019 -0.00010 2.05393 A42 2.18295 -0.00010 -0.00027 0.00049 0.00019 2.18313 A43 2.08011 0.00001 0.00067 -0.00080 -0.00006 2.08005 A44 2.01492 -0.00003 0.00028 -0.00058 -0.00023 2.01469 A45 2.03461 0.00004 0.00034 -0.00162 -0.00120 2.03341 A46 1.78324 -0.00009 0.00005 0.00048 0.00053 1.78377 A47 1.91508 0.00009 0.00065 -0.00038 0.00027 1.91535 A48 1.95414 -0.00001 -0.00041 0.00049 0.00009 1.95423 A49 1.92904 0.00008 0.00076 -0.00051 0.00025 1.92929 A50 1.99257 -0.00002 -0.00056 -0.00036 -0.00092 1.99165 A51 1.88808 -0.00004 -0.00040 0.00025 -0.00015 1.88793 A52 1.78381 0.00008 0.00042 0.00060 0.00102 1.78483 A53 1.85816 -0.00003 -0.00025 0.00106 0.00080 1.85896 A54 1.95415 -0.00002 0.00002 -0.00056 -0.00054 1.95360 A55 1.96557 -0.00004 0.00003 0.00071 0.00074 1.96631 A56 1.96089 -0.00002 -0.00009 -0.00125 -0.00135 1.95954 A57 1.93401 0.00004 -0.00010 -0.00036 -0.00046 1.93355 A58 1.88355 0.00008 -0.00040 -0.00013 -0.00053 1.88302 A59 1.91705 -0.00011 -0.00035 0.00630 0.00595 1.92300 A60 1.91242 -0.00049 -0.00148 -0.00006 -0.00155 1.91087 D1 1.03175 -0.00002 0.00150 -0.02033 -0.01883 1.01292 D2 -0.83276 -0.00005 0.00023 -0.01997 -0.01973 -0.85249 D3 -3.04704 0.00011 0.00142 -0.01851 -0.01709 -3.06413 D4 2.52720 0.00027 -0.00007 0.07218 0.07212 2.59932 D5 -1.87937 0.00059 0.00036 0.07483 0.07519 -1.80418 D6 0.32512 0.00027 -0.00096 0.07364 0.07269 0.39780 D7 -2.13678 0.00032 0.00153 0.04789 0.04943 -2.08735 D8 2.29770 0.00022 0.00120 0.05327 0.05447 2.35217 D9 0.08415 0.00028 0.00190 0.04882 0.05072 0.13487 D10 -2.86823 0.00000 0.00576 -0.04093 -0.03516 -2.90339 D11 -0.76358 0.00009 0.00561 -0.04272 -0.03712 -0.80069 D12 1.32020 0.00009 0.00576 -0.04270 -0.03693 1.28326 D13 1.03672 0.00005 0.00407 -0.01197 -0.00790 1.02882 D14 3.10501 0.00007 0.00424 -0.01318 -0.00895 3.09606 D15 -1.03650 0.00009 0.00497 -0.01365 -0.00868 -1.04518 D16 -1.05824 -0.00001 0.00394 -0.01012 -0.00618 -1.06442 D17 1.01005 0.00001 0.00411 -0.01133 -0.00723 1.00282 D18 -3.13147 0.00003 0.00484 -0.01180 -0.00696 -3.13842 D19 3.11191 -0.00000 0.00417 -0.00928 -0.00511 3.10679 D20 -1.10298 0.00002 0.00433 -0.01050 -0.00617 -1.10915 D21 1.03868 0.00004 0.00507 -0.01097 -0.00590 1.03279 D22 2.04149 0.00006 -0.00037 0.00727 0.00690 2.04839 D23 -0.09114 -0.00001 -0.00078 0.01018 0.00940 -0.08175 D24 -2.15272 -0.00001 -0.00100 0.01012 0.00912 -2.14359 D25 -1.66651 -0.00003 0.00017 -0.00507 -0.00491 -1.67142 D26 2.55177 -0.00000 0.00004 -0.00656 -0.00652 2.54525 D27 0.43570 -0.00002 0.00032 -0.00647 -0.00616 0.42954 D28 0.43744 0.00005 0.00024 -0.00736 -0.00712 0.43032 D29 -1.62746 0.00008 0.00011 -0.00885 -0.00874 -1.63620 D30 2.53965 0.00007 0.00039 -0.00876 -0.00837 2.53127 D31 2.47819 0.00001 -0.00023 -0.00641 -0.00664 2.47154 D32 0.41329 0.00003 -0.00036 -0.00790 -0.00826 0.40503 D33 -1.70279 0.00002 -0.00009 -0.00781 -0.00790 -1.71069 D34 -2.44764 0.00016 0.00117 -0.01035 -0.00917 -2.45681 D35 -0.29838 -0.00003 0.00110 -0.00864 -0.00754 -0.30592 D36 1.79792 -0.00001 0.00083 -0.00952 -0.00868 1.78925 D37 0.25502 -0.00017 -0.00836 0.01634 0.00797 0.26299 D38 -2.90969 0.00003 0.00015 0.00156 0.00172 -2.90797 D39 -1.80444 -0.00023 -0.00861 0.01747 0.00885 -1.79558 D40 1.31404 -0.00003 -0.00010 0.00269 0.00260 1.31664 D41 2.33629 -0.00009 -0.00823 0.01595 0.00771 2.34400 D42 -0.82842 0.00011 0.00028 0.00117 0.00146 -0.82696 D43 0.56092 0.00005 -0.00096 0.00360 0.00265 0.56357 D44 -1.48606 -0.00003 -0.00213 0.00410 0.00197 -1.48409 D45 2.70044 -0.00004 -0.00180 0.00372 0.00192 2.70236 D46 2.65072 0.00010 -0.00071 0.00211 0.00140 2.65213 D47 0.60375 0.00001 -0.00188 0.00260 0.00072 0.60447 D48 -1.49294 0.00001 -0.00155 0.00222 0.00067 -1.49227 D49 -1.53146 0.00002 -0.00082 0.00395 0.00313 -1.52833 D50 2.70475 -0.00007 -0.00199 0.00445 0.00246 2.70720 D51 0.60806 -0.00007 -0.00167 0.00407 0.00241 0.61047 D52 -3.13610 0.00011 0.00442 -0.00643 -0.00204 -3.13814 D53 -0.00622 0.00010 0.00500 -0.00852 -0.00354 -0.00976 D54 0.02996 -0.00010 -0.00466 0.00919 0.00454 0.03450 D55 -3.12334 -0.00011 -0.00408 0.00710 0.00305 -3.12030 D56 3.09455 -0.00006 -0.00063 0.00093 0.00030 3.09485 D57 -0.04474 0.00006 0.00020 0.00233 0.00252 -0.04222 D58 -0.06990 0.00014 0.00782 -0.01367 -0.00587 -0.07576 D59 3.07399 0.00025 0.00864 -0.01228 -0.00365 3.07034 D60 0.01477 0.00003 -0.00014 -0.00108 -0.00121 0.01355 D61 -3.13384 -0.00003 -0.00054 -0.00031 -0.00084 -3.13468 D62 -3.11425 0.00005 -0.00077 0.00113 0.00037 -3.11388 D63 0.02033 -0.00001 -0.00117 0.00190 0.00074 0.02107 D64 -0.02068 -0.00001 0.00179 -0.00255 -0.00075 -0.02143 D65 -3.13260 -0.00002 0.00087 -0.00141 -0.00053 -3.13313 D66 3.12802 0.00006 0.00220 -0.00333 -0.00113 3.12689 D67 0.01609 0.00005 0.00128 -0.00219 -0.00090 0.01519 D68 -0.02088 0.00006 0.00155 -0.00232 -0.00076 -0.02164 D69 3.09179 0.00007 0.00243 -0.00343 -0.00099 3.09080 D70 -0.39513 0.00016 0.00511 -0.01043 -0.00534 -0.40047 D71 -2.95075 0.00011 0.00233 -0.00475 -0.00239 -2.95314 D72 2.77416 0.00015 0.00426 -0.00936 -0.00512 2.76903 D73 0.21853 0.00010 0.00148 -0.00367 -0.00217 0.21636 D74 0.06373 -0.00012 -0.00610 0.01002 0.00391 0.06764 D75 -3.08035 -0.00024 -0.00699 0.00851 0.00151 -3.07884 D76 -0.59271 -0.00005 0.00036 0.00205 0.00241 -0.59030 D77 1.39425 -0.00006 0.00032 0.00390 0.00422 1.39848 D78 -2.69022 -0.00006 0.00013 0.00297 0.00310 -2.68712 D79 1.44423 0.00004 0.00146 0.00165 0.00311 1.44734 D80 -2.85199 0.00003 0.00142 0.00351 0.00492 -2.84707 D81 -0.65329 0.00002 0.00123 0.00257 0.00380 -0.64948 D82 -2.70587 0.00004 0.00111 0.00132 0.00244 -2.70343 D83 -0.71890 0.00002 0.00107 0.00318 0.00425 -0.71466 D84 1.47980 0.00002 0.00088 0.00224 0.00313 1.48293 D85 2.97206 -0.00007 -0.00495 0.01570 0.01075 2.98281 D86 1.03090 -0.00012 -0.00533 0.01406 0.00874 1.03964 D87 -1.18223 -0.00008 -0.00515 0.01547 0.01033 -1.17191 Item Value Threshold Converged? Maximum Force 0.000589 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.264704 0.001800 NO RMS Displacement 0.042801 0.001200 NO Predicted change in Energy=-3.230692D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.183876 0.179382 -0.080396 2 8 0 0.159026 0.256309 1.514171 3 6 0 1.374843 0.291720 2.288658 4 6 0 1.011420 0.020129 3.741740 5 8 0 0.369319 -1.258627 3.853789 6 6 0 1.134756 -2.140617 4.661581 7 7 0 1.083934 -3.486831 4.072603 8 6 0 0.659219 -3.715409 2.805185 9 6 0 0.625822 -4.981971 2.303652 10 6 0 1.041184 -6.031364 3.185542 11 7 0 1.464965 -5.823959 4.419348 12 6 0 1.550983 -4.555310 4.914690 13 8 0 1.990062 -4.258626 6.020970 14 7 0 1.041035 -7.325094 2.741392 15 1 0 0.446519 -7.579204 1.966305 16 1 0 1.178798 -8.029200 3.454437 17 1 0 0.294368 -5.174799 1.290676 18 1 0 0.345315 -2.845602 2.241286 19 6 0 2.541837 -1.531582 4.725892 20 6 0 2.248035 -0.029730 4.657397 21 8 0 1.844240 0.507998 5.912301 22 1 0 2.561637 0.354201 6.547176 23 1 0 3.091646 0.541938 4.240652 24 1 0 3.123705 -1.850129 3.852349 25 1 0 3.079666 -1.840192 5.624041 26 1 0 0.699404 -2.220802 5.661576 27 1 0 0.313699 0.784560 4.097949 28 1 0 2.071055 -0.468648 1.917754 29 1 0 1.834297 1.281007 2.184268 30 8 0 1.027336 -1.182553 -0.324075 31 1 0 0.732349 -1.617658 -1.140208 32 8 0 1.227372 1.342730 -0.518361 33 1 0 0.771056 1.994231 -1.075217 34 8 0 -1.131572 0.252561 -0.742596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.596615 0.000000 3 C 2.653949 1.441977 0.000000 4 C 3.913939 2.396753 1.522263 0.000000 5 O 4.192860 2.795187 2.421629 1.435293 0.000000 6 C 5.364039 4.074738 3.406562 2.351625 1.419974 7 N 5.612364 4.627324 4.188619 3.523279 2.350201 8 C 4.870517 4.206121 4.103169 3.867225 2.686892 9 C 5.702506 5.317966 5.326638 5.218984 4.041288 10 C 7.069279 6.565555 6.395086 6.077073 4.865899 11 N 7.611110 6.864050 6.476842 5.900696 4.728906 12 C 7.016921 6.054151 5.515502 4.754112 3.659229 13 O 7.757893 6.636910 5.917288 4.945743 4.040232 14 N 8.063150 7.730568 7.637556 7.413089 6.204084 15 H 8.028302 7.853810 7.932033 7.824395 6.596836 16 H 8.992538 8.570544 8.404474 8.056194 6.830475 17 H 5.528047 5.437389 5.660939 5.788710 4.680980 18 H 3.816648 3.191434 3.302266 3.302647 2.262572 19 C 5.620301 4.380582 3.259818 2.391346 2.356884 20 C 5.172153 3.784924 2.544940 1.539523 2.384439 21 O 6.227135 4.716655 3.660313 2.375486 3.087689 22 H 7.043367 5.577926 4.421239 3.222614 3.829074 23 H 5.220923 4.014417 2.611571 2.201939 3.286755 24 H 5.313003 4.323596 3.176659 2.823446 2.817183 25 H 6.708568 5.460448 4.310017 3.358793 3.289071 26 H 6.244750 4.860973 4.259760 2.967305 2.074326 27 H 4.223940 2.641758 2.154635 1.094557 2.058476 28 H 2.823826 2.084298 1.095646 2.165330 2.695961 29 H 3.011009 2.074987 1.095757 2.166254 3.373900 30 O 1.620393 2.490670 3.020036 4.239995 4.230050 31 H 2.157169 3.299421 3.976889 5.156903 5.020030 32 O 1.622984 2.540248 3.000954 4.465912 5.159361 33 H 2.151308 3.178032 3.818215 5.211328 5.919256 34 O 1.474540 2.599741 3.933466 4.975512 5.065878 6 7 8 9 10 6 C 0.000000 7 N 1.470296 0.000000 8 C 2.480385 1.356090 0.000000 9 C 3.727216 2.361038 1.362656 0.000000 10 C 4.162375 2.695062 2.377860 1.432299 0.000000 11 N 3.706039 2.393237 2.775019 2.426783 1.320941 12 C 2.463342 1.438364 2.439403 2.802763 2.329932 13 O 2.658092 2.283171 3.522428 4.025275 3.476007 14 N 5.529441 4.062786 3.630383 2.419555 1.367848 15 H 6.108717 4.646538 3.959530 2.625180 2.058148 16 H 6.011202 4.585220 4.393209 3.303890 2.020542 17 H 4.612539 3.348399 2.134637 1.083127 2.209515 18 H 2.641600 2.076163 1.083089 2.155608 3.394839 19 C 1.534580 2.524929 3.464458 4.630718 4.987252 20 C 2.386473 3.694409 4.420323 5.718076 6.296226 21 O 3.013773 4.463318 5.375463 6.681815 7.130454 22 H 3.437379 4.802149 5.846658 7.087285 7.374809 23 H 3.347043 4.504456 5.109038 6.351836 6.966057 24 H 2.166831 2.624494 3.263359 4.294918 4.718501 25 H 2.190721 3.016840 4.161844 5.188170 5.260001 26 H 1.093595 2.067734 3.224039 4.348002 4.557185 27 H 3.090060 4.340355 4.694714 6.047298 6.915095 28 H 3.346748 3.837605 3.649969 4.754756 5.797563 29 H 4.281815 5.182772 5.170157 6.379621 7.423096 30 O 5.078011 4.964240 4.042665 4.636997 5.985698 31 H 5.839193 5.548948 4.469008 4.815612 6.187754 32 O 6.242922 6.664997 6.078941 6.951796 8.254140 33 H 7.080967 7.525954 6.904348 7.752758 9.090502 34 O 6.329982 6.486730 5.615913 6.306219 7.722620 11 12 13 14 15 11 N 0.000000 12 C 1.364636 0.000000 13 O 2.300258 1.226650 0.000000 14 N 2.290996 3.557383 4.589065 0.000000 15 H 3.183637 4.365404 5.463431 1.009347 0.000000 16 H 2.424053 3.786657 4.632760 1.011521 1.718507 17 H 3.402984 3.885399 5.107880 2.699233 2.502156 18 H 3.855927 3.394675 4.357504 4.560700 4.742662 19 C 4.436003 3.187534 3.068950 6.305191 6.969893 20 C 5.851748 4.586170 4.450780 7.638735 8.214743 21 O 6.516627 5.168976 4.770092 8.488648 9.106445 22 H 6.625707 5.271597 4.677795 8.704470 9.401969 23 H 6.572873 5.367486 5.237216 8.266981 8.838682 24 H 4.343297 3.304547 3.433500 5.962129 6.598999 25 H 4.464184 3.195609 2.682091 6.523023 7.297174 26 H 3.887409 2.594793 2.438788 5.890499 6.513943 27 H 6.715745 5.541854 5.651719 8.254439 8.632155 28 H 5.941773 5.094399 5.586312 6.982133 7.293935 29 H 7.457380 6.449656 6.740332 8.660522 8.970885 30 O 6.650882 6.252548 7.116788 6.864990 6.819115 31 H 7.009876 6.779509 7.735569 6.909192 6.728458 32 O 8.706253 8.025561 8.644058 9.262391 9.294310 33 H 9.581015 8.909757 9.536251 10.074186 10.050216 34 O 8.385211 7.894087 8.708688 8.618542 8.435939 16 17 18 19 20 16 H 0.000000 17 H 3.689401 0.000000 18 H 5.388517 2.516230 0.000000 19 C 6.759698 5.488612 3.567159 0.000000 20 C 8.159773 6.451617 4.169781 1.531852 0.000000 21 O 8.908853 7.487036 5.193242 2.460507 1.423722 22 H 9.042051 7.958715 5.804439 2.621764 1.953717 23 H 8.817115 7.014856 4.797419 2.199370 1.100981 24 H 6.490140 5.061694 3.362431 1.096868 2.174569 25 H 6.828198 6.136411 4.464365 1.091408 2.214449 26 H 6.232075 5.291023 3.494873 2.178323 2.864861 27 H 8.879463 6.587497 4.077533 3.274664 2.172028 28 H 7.766560 5.069290 2.955125 3.039260 2.780219 29 H 9.419286 6.696814 4.387394 3.856309 2.829413 30 O 7.821551 4.368374 3.132406 5.283720 5.256822 31 H 7.900503 4.330621 3.618307 6.139445 6.199278 32 O 10.179320 6.827979 5.092721 6.123044 5.451043 33 H 11.006961 7.564369 5.882554 7.015689 6.256257 34 O 9.567678 5.968563 4.547897 6.825062 6.376627 21 22 23 24 25 21 O 0.000000 22 H 0.970247 0.000000 23 H 2.086045 2.374070 0.000000 24 H 3.382483 3.526625 2.423590 0.000000 25 H 2.668964 2.436369 2.754715 1.772267 0.000000 26 H 2.969825 3.298915 3.921043 3.047611 2.410792 27 H 2.389751 3.352185 2.792171 3.859797 4.107171 28 H 4.118456 4.727504 2.731070 2.599850 4.078602 29 H 3.807344 4.519176 2.521084 3.774795 4.808832 30 O 6.512885 7.206232 5.298299 4.720481 6.326502 31 H 7.449335 8.144347 6.259695 5.540600 7.163413 32 O 6.513886 7.258048 5.173489 5.735288 7.161780 33 H 7.223989 7.999797 5.979361 6.677946 8.056832 34 O 7.294406 8.172570 6.538507 6.606225 7.915063 26 27 28 29 30 26 H 0.000000 27 H 3.409677 0.000000 28 H 4.355189 3.067911 0.000000 29 H 5.063824 2.494164 1.785602 0.000000 30 O 6.083874 4.892148 2.573870 3.607229 0.000000 31 H 6.828552 5.777907 3.530366 4.546283 0.970776 32 O 7.153260 4.738847 3.150801 2.770626 2.540633 33 H 7.947076 5.332367 4.088233 3.501916 3.274424 34 O 7.105169 5.079637 4.225450 4.291925 2.625947 31 32 33 34 31 H 0.000000 32 O 3.065230 0.000000 33 H 3.612681 0.970962 0.000000 34 O 2.670209 2.608327 2.600778 0.000000 Stoichiometry C9H14N3O7P Framework group C1[X(C9H14N3O7P)] Deg. of freedom 96 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 3.446299 -1.223336 -0.075434 2 8 0 2.620921 0.050765 -0.570002 3 6 0 2.057181 0.995232 0.362454 4 6 0 1.070084 1.869999 -0.397618 5 8 0 0.044972 1.054007 -0.983597 6 6 0 -1.229223 1.379289 -0.447926 7 7 0 -1.995222 0.138340 -0.260683 8 6 0 -1.417874 -1.088484 -0.284169 9 6 0 -2.169853 -2.211382 -0.109648 10 6 0 -3.576544 -2.017620 0.077864 11 7 0 -4.152307 -0.829233 0.111301 12 6 0 -3.402067 0.304060 -0.011254 13 8 0 -3.835450 1.448722 0.069967 14 7 0 -4.387215 -3.102719 0.268597 15 1 0 -4.083758 -4.007513 -0.060101 16 1 0 -5.380388 -2.916118 0.224279 17 1 0 -1.717761 -3.195589 -0.120306 18 1 0 -0.349323 -1.111431 -0.459538 19 6 0 -0.951416 2.152242 0.848340 20 6 0 0.354875 2.880673 0.517337 21 8 0 0.146397 4.054291 -0.261214 22 1 0 -0.428707 4.649536 0.245063 23 1 0 0.945077 3.109205 1.418223 24 1 0 -0.800144 1.447247 1.674910 25 1 0 -1.776880 2.815264 1.113262 26 1 0 -1.796844 1.993090 -1.152913 27 1 0 1.588295 2.398189 -1.204170 28 1 0 1.550710 0.457570 1.171680 29 1 0 2.865038 1.602853 0.785358 30 8 0 2.356912 -1.967512 0.865371 31 1 0 2.495823 -2.928043 0.843233 32 8 0 4.506462 -0.619362 0.994774 33 1 0 5.411074 -0.799713 0.691594 34 8 0 4.049228 -2.045069 -1.141032 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4218039 0.1917964 0.1394114 Standard basis: 6-31G(d) (6D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 332 symmetry adapted basis functions of A symmetry. 332 basis functions, 640 primitive gaussians, 332 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1838.5107882457 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 332 RedAO= T EigKep= 1.17D-03 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-13362/484748/Gau-9705.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999998 0.001578 -0.001042 -0.000232 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) = -1383.63427109 A.U. after 11 cycles NFock= 11 Conv=0.42D-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 -0.000814584 -0.000170248 0.000287747 2 8 -0.000238830 0.000247598 -0.000326123 3 6 0.000188325 -0.000088485 0.000254551 4 6 0.000017870 -0.000286527 -0.000132399 5 8 0.000151809 -0.000013791 0.000457364 6 6 -0.000853917 0.000996981 0.000219235 7 7 0.001808973 -0.000976279 -0.000015561 8 6 -0.001015173 -0.000545492 -0.001160600 9 6 0.000236093 0.000100140 0.000376339 10 6 -0.000278746 0.000235424 -0.000083132 11 7 0.000624657 -0.000610713 -0.000037388 12 6 -0.000534206 0.001341116 0.000108566 13 8 -0.000166669 -0.000082963 0.000009866 14 7 -0.000129776 -0.000349595 0.000112742 15 1 0.000192463 0.000118601 -0.000189311 16 1 -0.000112987 0.000029319 0.000088570 17 1 -0.000110160 0.000068858 -0.000029877 18 1 0.000050027 0.000316967 0.000443062 19 6 0.000052827 -0.000390820 -0.000392001 20 6 0.000084750 0.000262553 0.000499842 21 8 0.000173369 -0.000132051 -0.000564654 22 1 -0.000079735 -0.000166479 0.000117617 23 1 -0.000122075 0.000059305 0.000057184 24 1 -0.000021159 0.000010044 0.000148884 25 1 0.000038212 -0.000057115 0.000200535 26 1 0.000100243 0.000045964 -0.000108328 27 1 -0.000059792 0.000047316 -0.000181039 28 1 -0.000078295 0.000109333 -0.000145804 29 1 -0.000114544 -0.000050327 0.000144923 30 8 0.000008473 -0.000480805 0.000628279 31 1 0.000326227 0.000325139 -0.000617172 32 8 0.001095126 -0.000314768 -0.000764765 33 1 -0.000501214 0.000360142 0.000223852 34 8 0.000082418 0.000041657 0.000368997 ------------------------------------------------------------------- Cartesian Forces: Max 0.001808973 RMS 0.000430316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000756308 RMS 0.000209985 Search for a local minimum. Step number 16 out of a maximum of 192 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= -8.88D-05 DEPred=-3.23D-05 R= 2.75D+00 TightC=F SS= 1.41D+00 RLast= 1.78D-01 DXNew= 2.1982D+00 5.3325D-01 Trust test= 2.75D+00 RLast= 1.78D-01 DXMaxT set to 1.31D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00056 0.00214 0.00479 0.00577 0.00823 Eigenvalues --- 0.01011 0.01340 0.01397 0.01566 0.01576 Eigenvalues --- 0.01767 0.02017 0.02149 0.02312 0.02535 Eigenvalues --- 0.02784 0.03143 0.03192 0.03316 0.03706 Eigenvalues --- 0.04458 0.05230 0.05419 0.05545 0.05630 Eigenvalues --- 0.05839 0.05945 0.06223 0.06810 0.07016 Eigenvalues --- 0.07183 0.07668 0.08269 0.09254 0.11281 Eigenvalues --- 0.12006 0.12992 0.13643 0.13840 0.15297 Eigenvalues --- 0.15750 0.15936 0.15978 0.16001 0.16024 Eigenvalues --- 0.16049 0.16479 0.16546 0.17256 0.18552 Eigenvalues --- 0.20855 0.21613 0.22322 0.22421 0.22879 Eigenvalues --- 0.24677 0.24876 0.25055 0.25327 0.26800 Eigenvalues --- 0.29019 0.29877 0.30141 0.30664 0.31360 Eigenvalues --- 0.34046 0.34076 0.34090 0.34176 0.34268 Eigenvalues --- 0.34398 0.34586 0.35235 0.35784 0.36651 Eigenvalues --- 0.38686 0.39532 0.40993 0.42431 0.42997 Eigenvalues --- 0.44553 0.45230 0.45372 0.45482 0.46498 Eigenvalues --- 0.47946 0.48796 0.49966 0.51161 0.51244 Eigenvalues --- 0.52938 0.56769 0.61289 0.74548 0.75519 Eigenvalues --- 0.90083 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.72048985D-04. 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. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.63034 -2.00000 0.56533 -0.19567 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.13035176 RMS(Int)= 0.01179831 Iteration 2 RMS(Cart)= 0.01583274 RMS(Int)= 0.00040557 Iteration 3 RMS(Cart)= 0.00042465 RMS(Int)= 0.00002615 Iteration 4 RMS(Cart)= 0.00000065 RMS(Int)= 0.00002614 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01717 -0.00011 0.00272 0.00242 0.00514 3.02231 R2 3.06210 0.00030 -0.00548 -0.00566 -0.01114 3.05096 R3 3.06699 0.00056 -0.00080 0.00044 -0.00037 3.06663 R4 2.78648 -0.00024 -0.00030 -0.00044 -0.00074 2.78573 R5 2.72494 0.00014 -0.00048 -0.00048 -0.00096 2.72398 R6 2.87666 -0.00007 0.00051 -0.00015 0.00036 2.87702 R7 2.07047 -0.00008 0.00017 -0.00002 0.00015 2.07062 R8 2.07068 -0.00011 0.00044 0.00047 0.00091 2.07159 R9 2.71231 -0.00013 0.00082 0.00036 0.00115 2.71347 R10 2.90928 0.00014 -0.00039 -0.00024 -0.00064 2.90864 R11 2.06841 0.00001 -0.00016 -0.00005 -0.00021 2.06820 R12 2.68336 -0.00038 0.00268 0.00193 0.00461 2.68797 R13 2.77846 0.00046 -0.00319 -0.00260 -0.00580 2.77266 R14 2.89994 -0.00021 0.00017 0.00007 0.00026 2.90020 R15 2.06660 -0.00014 0.00016 0.00022 0.00038 2.06697 R16 2.56264 0.00051 0.00028 0.00023 0.00050 2.56314 R17 2.71811 -0.00076 0.00142 0.00085 0.00226 2.72038 R18 2.57505 -0.00027 -0.00020 -0.00017 -0.00037 2.57468 R19 2.04674 0.00001 0.00018 0.00010 0.00028 2.04702 R20 2.70665 0.00012 0.00060 0.00017 0.00078 2.70743 R21 2.04681 0.00005 -0.00007 -0.00004 -0.00011 2.04670 R22 2.49622 0.00027 -0.00054 -0.00041 -0.00095 2.49527 R23 2.58486 0.00019 -0.00173 -0.00133 -0.00306 2.58180 R24 2.57879 0.00055 -0.00067 -0.00049 -0.00117 2.57762 R25 2.31803 -0.00007 -0.00014 -0.00010 -0.00024 2.31779 R26 1.90739 0.00000 -0.00022 -0.00023 -0.00045 1.90694 R27 1.91150 0.00003 -0.00003 -0.00020 -0.00023 1.91127 R28 2.89478 -0.00002 -0.00016 0.00003 -0.00012 2.89466 R29 2.07278 -0.00013 0.00023 0.00017 0.00039 2.07317 R30 2.06246 0.00020 -0.00001 -0.00004 -0.00005 2.06241 R31 2.69044 -0.00053 0.00210 0.00132 0.00342 2.69386 R32 2.08055 -0.00008 0.00015 0.00010 0.00025 2.08081 R33 1.83350 0.00004 0.00001 -0.00006 -0.00005 1.83345 R34 1.83450 0.00027 -0.00058 -0.00035 -0.00092 1.83358 R35 1.83485 0.00035 -0.00044 -0.00010 -0.00054 1.83431 A1 1.77092 0.00037 -0.00960 -0.00988 -0.01945 1.75147 A2 1.81829 0.00045 0.00686 0.00943 0.01632 1.83461 A3 2.01777 -0.00050 0.00140 -0.00101 0.00046 2.01823 A4 1.80001 -0.00061 0.00204 -0.00129 0.00083 1.80084 A5 2.02477 0.00029 0.00723 0.01037 0.01761 2.04238 A6 2.00074 0.00004 -0.00789 -0.00770 -0.01558 1.98516 A7 2.12289 0.00049 -0.00491 -0.00388 -0.00879 2.11410 A8 1.88285 -0.00006 0.00216 0.00108 0.00323 1.88608 A9 1.91443 -0.00005 -0.00199 -0.00329 -0.00527 1.90916 A10 1.90132 0.00003 0.00233 0.00348 0.00580 1.90712 A11 1.92946 0.00019 -0.00244 -0.00152 -0.00397 1.92549 A12 1.93063 -0.00013 -0.00002 -0.00016 -0.00020 1.93043 A13 1.90484 0.00001 0.00002 0.00045 0.00047 1.90532 A14 1.91801 0.00009 -0.00202 -0.00217 -0.00417 1.91384 A15 1.96248 0.00010 -0.00276 -0.00260 -0.00532 1.95716 A16 1.91583 -0.00015 0.00366 0.00333 0.00698 1.92281 A17 1.85882 -0.00009 0.00122 0.00106 0.00217 1.86099 A18 1.88772 -0.00002 0.00021 0.00019 0.00043 1.88816 A19 1.91887 0.00006 -0.00034 0.00017 -0.00015 1.91872 A20 1.93547 -0.00002 -0.00062 -0.00045 -0.00125 1.93423 A21 1.89884 0.00017 -0.00245 -0.00241 -0.00483 1.89402 A22 1.84584 0.00024 -0.00170 -0.00142 -0.00317 1.84267 A23 1.92958 -0.00006 0.00070 0.00049 0.00120 1.93078 A24 1.99529 -0.00051 0.00402 0.00340 0.00744 2.00274 A25 1.86022 0.00020 0.00029 0.00076 0.00103 1.86126 A26 1.93456 -0.00003 -0.00091 -0.00089 -0.00181 1.93275 A27 2.14070 0.00003 -0.00026 -0.00023 -0.00054 2.14016 A28 2.02018 -0.00040 0.00134 0.00097 0.00226 2.02244 A29 2.12193 0.00037 -0.00126 -0.00087 -0.00219 2.11974 A30 2.10405 -0.00023 0.00082 0.00070 0.00151 2.10556 A31 2.02863 -0.00044 0.00101 0.00045 0.00146 2.03008 A32 2.15043 0.00067 -0.00185 -0.00117 -0.00303 2.14740 A33 2.03451 0.00006 -0.00012 -0.00027 -0.00039 2.03412 A34 2.11436 -0.00012 0.00008 0.00002 0.00011 2.11447 A35 2.13429 0.00006 0.00004 0.00024 0.00029 2.13458 A36 2.15688 0.00009 -0.00061 -0.00025 -0.00087 2.15601 A37 2.08634 -0.00002 -0.00022 -0.00039 -0.00061 2.08573 A38 2.03961 -0.00008 0.00082 0.00066 0.00149 2.04110 A39 2.10045 -0.00023 0.00089 0.00062 0.00148 2.10193 A40 2.04611 -0.00005 -0.00017 -0.00016 -0.00034 2.04577 A41 2.05393 0.00008 -0.00014 -0.00042 -0.00056 2.05337 A42 2.18313 -0.00004 0.00029 0.00057 0.00086 2.18399 A43 2.08005 -0.00002 -0.00050 -0.00032 -0.00084 2.07921 A44 2.01469 -0.00005 -0.00070 -0.00052 -0.00125 2.01344 A45 2.03341 0.00011 -0.00217 -0.00144 -0.00363 2.02978 A46 1.78377 -0.00017 0.00071 0.00049 0.00114 1.78491 A47 1.91535 0.00009 0.00042 0.00006 0.00049 1.91584 A48 1.95423 0.00000 0.00014 0.00021 0.00037 1.95460 A49 1.92929 0.00010 0.00038 0.00022 0.00061 1.92990 A50 1.99165 0.00002 -0.00137 -0.00097 -0.00232 1.98932 A51 1.88793 -0.00003 -0.00018 0.00004 -0.00015 1.88778 A52 1.78483 0.00001 0.00150 0.00120 0.00262 1.78746 A53 1.85896 -0.00006 0.00124 0.00040 0.00165 1.86061 A54 1.95360 0.00004 -0.00082 -0.00056 -0.00135 1.95226 A55 1.96631 -0.00005 0.00107 0.00105 0.00213 1.96843 A56 1.95954 0.00002 -0.00200 -0.00147 -0.00344 1.95610 A57 1.93355 0.00004 -0.00067 -0.00043 -0.00111 1.93244 A58 1.88302 0.00010 -0.00071 -0.00120 -0.00191 1.88111 A59 1.92300 -0.00020 0.00897 0.01041 0.01939 1.94239 A60 1.91087 -0.00047 -0.00253 -0.00293 -0.00546 1.90541 D1 1.01292 -0.00015 -0.02876 -0.03270 -0.06154 0.95138 D2 -0.85249 0.00025 -0.02983 -0.03082 -0.06057 -0.91306 D3 -3.06413 0.00018 -0.02593 -0.02758 -0.05350 -3.11763 D4 2.59932 0.00021 0.10989 0.13724 0.24708 2.84640 D5 -1.80418 0.00063 0.11482 0.14387 0.25868 -1.54550 D6 0.39780 0.00039 0.11092 0.13966 0.25063 0.64844 D7 -2.08735 0.00048 0.07824 0.10312 0.18140 -1.90596 D8 2.35217 0.00015 0.08578 0.11125 0.19701 2.54918 D9 0.13487 0.00022 0.08007 0.10395 0.18400 0.31887 D10 -2.90339 -0.00000 -0.05383 -0.05815 -0.11197 -3.01536 D11 -0.80069 0.00017 -0.05665 -0.06127 -0.11791 -0.91860 D12 1.28326 0.00017 -0.05639 -0.06057 -0.11699 1.16628 D13 1.02882 0.00004 -0.01185 -0.01589 -0.02773 1.00110 D14 3.09606 0.00005 -0.01343 -0.01766 -0.03111 3.06495 D15 -1.04518 0.00009 -0.01312 -0.01684 -0.02997 -1.07515 D16 -1.06442 0.00002 -0.00933 -0.01166 -0.02096 -1.08538 D17 1.00282 0.00003 -0.01090 -0.01343 -0.02435 0.97848 D18 -3.13842 0.00007 -0.01060 -0.01261 -0.02321 3.12155 D19 3.10679 -0.00004 -0.00772 -0.01110 -0.01880 3.08799 D20 -1.10915 -0.00003 -0.00930 -0.01287 -0.02218 -1.13133 D21 1.03279 0.00001 -0.00899 -0.01205 -0.02104 1.01174 D22 2.04839 0.00008 0.01063 0.00901 0.01964 2.06803 D23 -0.08175 -0.00003 0.01439 0.01276 0.02714 -0.05461 D24 -2.14359 -0.00005 0.01403 0.01190 0.02593 -2.11766 D25 -1.67142 -0.00006 -0.00745 -0.00601 -0.01346 -1.68488 D26 2.54525 0.00002 -0.00983 -0.00789 -0.01772 2.52753 D27 0.42954 -0.00001 -0.00933 -0.00730 -0.01664 0.41290 D28 0.43032 0.00006 -0.01076 -0.00951 -0.02028 0.41004 D29 -1.63620 0.00014 -0.01314 -0.01140 -0.02454 -1.66074 D30 2.53127 0.00011 -0.01264 -0.01081 -0.02345 2.50782 D31 2.47154 0.00002 -0.01000 -0.00861 -0.01863 2.45291 D32 0.40503 0.00010 -0.01239 -0.01049 -0.02289 0.38214 D33 -1.71069 0.00007 -0.01188 -0.00990 -0.02180 -1.73249 D34 -2.45681 0.00034 -0.01413 -0.01233 -0.02646 -2.48327 D35 -0.30592 -0.00004 -0.01170 -0.01046 -0.02213 -0.32805 D36 1.78925 0.00003 -0.01343 -0.01211 -0.02554 1.76370 D37 0.26299 -0.00023 0.01225 0.00486 0.01709 0.28008 D38 -2.90797 0.00000 0.00265 0.00000 0.00261 -2.90536 D39 -1.79558 -0.00033 0.01357 0.00620 0.01981 -1.77577 D40 1.31664 -0.00009 0.00397 0.00135 0.00534 1.32198 D41 2.34400 -0.00010 0.01193 0.00458 0.01652 2.36053 D42 -0.82696 0.00014 0.00233 -0.00028 0.00204 -0.82491 D43 0.56357 0.00006 0.00430 0.00389 0.00819 0.57176 D44 -1.48409 -0.00000 0.00332 0.00337 0.00669 -1.47740 D45 2.70236 -0.00002 0.00317 0.00314 0.00630 2.70867 D46 2.65213 0.00013 0.00245 0.00190 0.00434 2.65647 D47 0.60447 0.00006 0.00147 0.00137 0.00284 0.60731 D48 -1.49227 0.00005 0.00132 0.00115 0.00246 -1.48981 D49 -1.52833 0.00000 0.00498 0.00464 0.00963 -1.51870 D50 2.70720 -0.00006 0.00400 0.00411 0.00812 2.71533 D51 0.61047 -0.00008 0.00385 0.00389 0.00774 0.61821 D52 -3.13814 0.00009 -0.00324 -0.00162 -0.00484 3.14021 D53 -0.00976 0.00009 -0.00560 -0.00355 -0.00914 -0.01889 D54 0.03450 -0.00015 0.00688 0.00348 0.01036 0.04486 D55 -3.12030 -0.00015 0.00453 0.00155 0.00606 -3.11424 D56 3.09485 -0.00002 0.00044 0.00058 0.00103 3.09589 D57 -0.04222 -0.00003 0.00367 0.00306 0.00674 -0.03549 D58 -0.07576 0.00021 -0.00904 -0.00421 -0.01323 -0.08900 D59 3.07034 0.00019 -0.00580 -0.00173 -0.00753 3.06282 D60 0.01355 0.00005 -0.00175 -0.00139 -0.00314 0.01041 D61 -3.13468 -0.00002 -0.00127 -0.00119 -0.00246 -3.13714 D62 -3.11388 0.00007 0.00076 0.00066 0.00142 -3.11246 D63 0.02107 -0.00001 0.00124 0.00087 0.00210 0.02317 D64 -0.02143 -0.00001 -0.00118 0.00011 -0.00108 -0.02251 D65 -3.13313 -0.00002 -0.00079 -0.00063 -0.00143 -3.13456 D66 3.12689 0.00007 -0.00167 -0.00009 -0.00177 3.12512 D67 0.01519 0.00005 -0.00128 -0.00084 -0.00212 0.01307 D68 -0.02164 0.00008 -0.00126 -0.00101 -0.00227 -0.02391 D69 3.09080 0.00010 -0.00166 -0.00030 -0.00196 3.08884 D70 -0.40047 0.00022 -0.00932 -0.00568 -0.01500 -0.41547 D71 -2.95314 0.00014 -0.00280 -0.00130 -0.00411 -2.95725 D72 2.76903 0.00021 -0.00893 -0.00636 -0.01529 2.75374 D73 0.21636 0.00012 -0.00241 -0.00199 -0.00440 0.21196 D74 0.06764 -0.00018 0.00612 0.00294 0.00907 0.07672 D75 -3.07884 -0.00017 0.00262 0.00026 0.00289 -3.07595 D76 -0.59030 -0.00000 0.00349 0.00309 0.00659 -0.58371 D77 1.39848 -0.00010 0.00621 0.00467 0.01088 1.40936 D78 -2.68712 -0.00006 0.00454 0.00375 0.00830 -2.67882 D79 1.44734 0.00005 0.00451 0.00351 0.00802 1.45536 D80 -2.84707 -0.00004 0.00723 0.00509 0.01231 -2.83476 D81 -0.64948 -0.00001 0.00556 0.00417 0.00973 -0.63975 D82 -2.70343 0.00010 0.00357 0.00303 0.00662 -2.69682 D83 -0.71466 0.00000 0.00629 0.00461 0.01090 -0.70375 D84 1.48293 0.00004 0.00462 0.00369 0.00833 1.49126 D85 2.98281 -0.00015 0.01646 0.01287 0.02930 3.01211 D86 1.03964 -0.00009 0.01347 0.01072 0.02422 1.06386 D87 -1.17191 -0.00012 0.01585 0.01220 0.02805 -1.14385 Item Value Threshold Converged? Maximum Force 0.000756 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.839619 0.001800 NO RMS Displacement 0.135851 0.001200 NO Predicted change in Energy=-1.821221D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.192429 0.225108 -0.124455 2 8 0 0.156266 0.168399 1.473465 3 6 0 1.368176 0.249997 2.249641 4 6 0 1.014180 -0.013259 3.706776 5 8 0 0.377964 -1.295059 3.825257 6 6 0 1.140122 -2.163065 4.655285 7 7 0 1.072387 -3.518792 4.098351 8 6 0 0.657983 -3.768929 2.831306 9 6 0 0.612355 -5.044511 2.354748 10 6 0 1.008024 -6.081184 3.261070 11 7 0 1.425885 -5.852968 4.492682 12 6 0 1.528005 -4.576385 4.962207 13 8 0 1.966257 -4.262458 6.063905 14 7 0 0.993173 -7.381907 2.843367 15 1 0 0.390332 -7.645255 2.078166 16 1 0 1.120574 -8.072217 3.571493 17 1 0 0.286719 -5.253332 1.343120 18 1 0 0.357355 -2.908620 2.245734 19 6 0 2.549371 -1.557045 4.701284 20 6 0 2.261155 -0.055503 4.608085 21 8 0 1.879223 0.511962 5.858784 22 1 0 2.615549 0.386894 6.478066 23 1 0 3.103546 0.501103 4.168743 24 1 0 3.126596 -1.893575 3.831151 25 1 0 3.090837 -1.849658 5.602564 26 1 0 0.707747 -2.214635 5.658670 27 1 0 0.317295 0.748749 4.069415 28 1 0 2.081662 -0.499762 1.889909 29 1 0 1.805829 1.248317 2.133229 30 8 0 1.231484 -0.971258 -0.433768 31 1 0 1.176657 -1.254827 -1.360072 32 8 0 1.046170 1.558221 -0.481364 33 1 0 0.448973 2.231207 -0.845589 34 8 0 -1.119073 0.163107 -0.794698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.599335 0.000000 3 C 2.649402 1.441468 0.000000 4 C 3.925612 2.399311 1.522451 0.000000 5 O 4.236220 2.778810 2.418736 1.435904 0.000000 6 C 5.426546 4.065424 3.414966 2.353125 1.422415 7 N 5.711673 4.617865 4.208205 3.527815 2.345590 8 C 4.990551 4.194997 4.122436 3.872775 2.680743 9 C 5.838808 5.306516 5.349218 5.225222 4.034319 10 C 7.203908 6.555784 6.421569 6.084276 4.860275 11 N 7.731907 6.854522 6.502365 5.906722 4.724207 12 C 7.121253 6.046980 5.538730 4.760488 3.658190 13 O 7.847326 6.631795 5.938734 4.951586 4.042237 14 N 8.204623 7.719078 7.664143 7.419090 6.196153 15 H 8.175165 7.840513 7.957424 7.828725 6.586158 16 H 9.130558 8.558000 8.430175 8.060796 6.822444 17 H 5.672387 5.424866 5.681369 5.794345 4.673035 18 H 3.932588 3.178818 3.316419 3.308955 2.258074 19 C 5.658534 4.372977 3.266677 2.393561 2.356070 20 C 5.172553 3.782397 2.540275 1.539184 2.386572 21 O 6.223079 4.724155 3.654546 2.378086 3.107143 22 H 7.034982 5.580487 4.410698 3.225608 3.856572 23 H 5.194451 4.007701 2.599522 2.200779 3.282221 24 H 5.361434 4.316628 3.191883 2.830788 2.813047 25 H 6.745678 5.452863 4.314882 3.358404 3.290301 26 H 6.297812 4.847569 4.258175 2.958014 2.077445 27 H 4.228279 2.664900 2.159787 1.094446 2.059234 28 H 2.855224 2.080147 1.095723 2.162685 2.698269 29 H 2.957559 2.079078 1.096237 2.166640 3.372020 30 O 1.614497 2.468289 2.951412 4.255478 4.355760 31 H 2.164639 3.331021 3.915509 5.219276 5.246634 32 O 1.622790 2.558298 3.045247 4.473376 5.209097 33 H 2.147156 3.117509 3.788215 5.106967 5.852896 34 O 1.474146 2.602130 3.932169 4.984490 5.070637 6 7 8 9 10 6 C 0.000000 7 N 1.467228 0.000000 8 C 2.477531 1.356357 0.000000 9 C 3.724747 2.362118 1.362460 0.000000 10 C 4.160882 2.696486 2.377761 1.432712 0.000000 11 N 3.704523 2.393499 2.773638 2.426149 1.320439 12 C 2.463488 1.439562 2.439194 2.802927 2.329950 13 O 2.659730 2.283735 3.522053 4.025234 3.475897 14 N 5.526387 4.062625 3.628513 2.418096 1.366227 15 H 6.103945 4.644787 3.957873 2.624817 2.055998 16 H 6.007751 4.584058 4.390917 3.302387 2.018228 17 H 4.609608 3.349209 2.134475 1.083068 2.210012 18 H 2.640930 2.077443 1.083237 2.153820 3.394030 19 C 1.534718 2.528530 3.459278 4.628249 4.991774 20 C 2.387626 3.696941 4.417764 5.717191 6.300287 21 O 3.024971 4.471810 5.383594 6.690114 7.139796 22 H 3.464348 4.826880 5.865304 7.107369 7.400624 23 H 3.345078 4.504455 5.099283 6.344324 6.967179 24 H 2.167464 2.632964 3.257406 4.292968 4.727516 25 H 2.191084 3.020398 4.157193 5.186354 5.265597 26 H 1.093796 2.066006 3.226809 4.351230 4.559479 27 H 3.082036 4.333925 4.696637 6.048885 6.912200 28 H 3.361603 3.874325 3.687892 4.798925 5.846798 29 H 4.294352 5.208164 5.193999 6.408833 7.458559 30 O 5.227544 5.201476 4.337808 4.974991 6.309763 31 H 6.083646 5.910228 4.915016 5.336669 6.684094 32 O 6.343655 6.837436 6.285141 7.199153 8.506925 33 H 7.074385 7.608789 7.040232 7.950152 9.288327 34 O 6.341715 6.503907 5.636199 6.327412 7.743705 11 12 13 14 15 11 N 0.000000 12 C 1.364019 0.000000 13 O 2.300102 1.226521 0.000000 14 N 2.290226 3.556189 4.587998 0.000000 15 H 3.180338 4.362334 5.460126 1.009110 0.000000 16 H 2.422162 3.784300 4.630504 1.011398 1.716268 17 H 3.402500 3.885466 5.107690 2.698268 2.504462 18 H 3.854831 3.395746 4.358885 4.557601 4.739713 19 C 4.445301 3.198076 3.084804 6.308932 6.971980 20 C 5.858464 4.593614 4.461485 7.641872 8.216131 21 O 6.525649 5.178657 4.779617 8.496528 9.113181 22 H 6.655294 5.302332 4.712705 8.729113 9.424762 23 H 6.579795 5.375202 5.251341 8.267535 8.837149 24 H 4.359683 3.321483 3.455891 5.970678 6.606204 25 H 4.475533 3.207420 2.701688 6.528334 7.300895 26 H 3.887508 2.595332 2.437549 5.891358 6.512480 27 H 6.707518 5.533529 5.639970 8.250307 8.627266 28 H 5.988430 5.134629 5.620804 7.032625 7.345347 29 H 7.492639 6.481317 6.770864 8.697441 9.005682 30 O 6.938214 6.496262 7.320632 7.203668 7.180501 31 H 7.447131 7.150344 8.048898 7.432609 7.299134 32 O 8.933703 8.215718 8.807237 9.538476 9.575244 33 H 9.736806 9.013219 9.602653 10.310989 10.300305 34 O 8.403949 7.912760 8.726129 8.638537 8.455896 16 17 18 19 20 16 H 0.000000 17 H 3.688777 0.000000 18 H 5.385432 2.513439 0.000000 19 C 6.765010 5.482646 3.558288 0.000000 20 C 8.163526 6.447932 4.164785 1.531791 0.000000 21 O 8.916019 7.494392 5.202941 2.463675 1.425530 22 H 9.068610 7.975166 5.820007 2.634432 1.954006 23 H 8.819904 7.002298 4.781813 2.196971 1.101115 24 H 6.501320 5.054025 3.348516 1.097075 2.175115 25 H 6.835747 6.131145 4.456639 1.091381 2.212771 26 H 6.232015 5.294801 3.500360 2.177290 2.859835 27 H 8.871450 6.592313 4.087024 3.270796 2.171538 28 H 7.816233 5.110502 2.983696 3.039807 2.760084 29 H 9.455715 6.723348 4.403505 3.875283 2.834110 30 O 8.153407 4.731392 3.420118 5.333736 5.226769 31 H 8.414291 4.907879 4.050694 6.222196 6.183318 32 O 10.448757 7.092444 5.278655 6.230918 5.475654 33 H 11.230414 7.799685 5.998541 7.037778 6.185111 34 O 9.586459 5.990352 4.567228 6.828047 6.376817 21 22 23 24 25 21 O 0.000000 22 H 0.970220 0.000000 23 H 2.086941 2.363082 0.000000 24 H 3.384353 3.530987 2.418467 0.000000 25 H 2.666628 2.448381 2.753558 1.772318 0.000000 26 H 2.974346 3.328524 3.915989 3.048563 2.411530 27 H 2.386949 3.348806 2.798997 3.864041 4.098145 28 H 4.100796 4.703443 2.690550 2.608260 4.077310 29 H 3.798337 4.502810 2.526997 3.807736 4.825452 30 O 6.497363 7.178695 5.182236 4.757274 6.376997 31 H 7.465054 8.136466 6.112609 5.582031 7.245428 32 O 6.479669 7.229704 5.193630 5.902614 7.266945 33 H 7.067533 7.856937 5.931571 6.786412 8.075369 34 O 7.306182 8.178666 6.525373 6.607127 7.918303 26 27 28 29 30 26 H 0.000000 27 H 3.385236 0.000000 28 H 4.362567 3.069530 0.000000 29 H 5.062268 2.492813 1.786357 0.000000 30 O 6.240039 4.906407 2.518847 3.441782 0.000000 31 H 7.099567 5.850825 3.457100 4.343357 0.970287 32 O 7.214499 4.679326 3.306127 2.740296 2.536704 33 H 7.882757 5.135395 4.196048 3.417673 3.322303 34 O 7.115960 5.105461 4.229801 4.278491 2.634800 31 32 33 34 31 H 0.000000 32 O 2.949982 0.000000 33 H 3.598145 0.970677 0.000000 34 O 2.756911 2.594763 2.595842 0.000000 Stoichiometry C9H14N3O7P Framework group C1[X(C9H14N3O7P)] Deg. of freedom 96 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 3.508326 -1.217242 -0.074469 2 8 0 2.566200 -0.026679 -0.577292 3 6 0 2.045481 0.951608 0.344466 4 6 0 1.053314 1.827804 -0.407694 5 8 0 0.018308 1.009130 -0.973694 6 6 0 -1.252739 1.360658 -0.440656 7 7 0 -2.037992 0.134366 -0.260807 8 6 0 -1.477137 -1.100585 -0.267204 9 6 0 -2.244945 -2.212800 -0.094730 10 6 0 -3.651372 -1.999745 0.076256 11 7 0 -4.210598 -0.803766 0.097703 12 6 0 -3.445005 0.319097 -0.018882 13 8 0 -3.863548 1.469607 0.055299 14 7 0 -4.476686 -3.072527 0.262190 15 1 0 -4.186033 -3.979518 -0.071262 16 1 0 -5.466572 -2.871833 0.209503 17 1 0 -1.805237 -3.202595 -0.094313 18 1 0 -0.407255 -1.141259 -0.431826 19 6 0 -0.958135 2.130583 0.853864 20 6 0 0.356593 2.841207 0.517877 21 8 0 0.162764 4.027131 -0.249032 22 1 0 -0.379483 4.635268 0.277717 23 1 0 0.954471 3.052726 1.418018 24 1 0 -0.814265 1.424422 1.681035 25 1 0 -1.771992 2.806713 1.121443 26 1 0 -1.806640 1.986685 -1.146117 27 1 0 1.557737 2.353676 -1.224289 28 1 0 1.547369 0.439563 1.175311 29 1 0 2.872349 1.554728 0.737239 30 8 0 2.576684 -1.857325 1.078327 31 1 0 2.873728 -2.749866 1.316218 32 8 0 4.692643 -0.493420 0.766317 33 1 0 5.521525 -0.552158 0.264603 34 8 0 3.997701 -2.129869 -1.123627 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4296433 0.1853467 0.1367481 Standard basis: 6-31G(d) (6D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 332 symmetry adapted basis functions of A symmetry. 332 basis functions, 640 primitive gaussians, 332 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1832.5499067763 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 332 RedAO= T EigKep= 1.17D-03 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-13362/484748/Gau-9705.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.005282 -0.003162 -0.000279 Ang= 0.71 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) = -1383.63439171 A.U. after 12 cycles NFock= 12 Conv=0.53D-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 -0.002944878 -0.000057327 0.001403896 2 8 -0.000804344 0.000558136 -0.001361014 3 6 0.000428057 -0.000404951 0.000900792 4 6 -0.000522451 -0.001092207 -0.000509237 5 8 0.000871042 0.000034357 0.001513530 6 6 -0.001812357 0.002763920 -0.000043761 7 7 0.002971384 -0.002369241 -0.000485025 8 6 -0.001489808 -0.000550463 -0.001673287 9 6 0.000450753 -0.000058611 0.000687777 10 6 -0.000654516 0.001957157 -0.000332838 11 7 0.001184547 -0.001030366 0.000368944 12 6 -0.001386137 0.002127409 0.000317627 13 8 0.000122532 -0.000029821 -0.000064850 14 7 -0.000102310 -0.001872812 0.000011162 15 1 0.000146299 0.000181821 -0.000635920 16 1 -0.000074496 -0.000080420 0.000323838 17 1 -0.000098156 0.000120995 -0.000065679 18 1 0.000000299 0.000437837 0.000800917 19 6 0.000049079 -0.001058513 -0.000332069 20 6 0.000273923 0.000994378 0.001398537 21 8 0.000476932 -0.000667340 -0.001607111 22 1 -0.000151577 -0.000252824 0.000273788 23 1 -0.000236355 0.000187750 0.000173567 24 1 -0.000187456 0.000101487 0.000145089 25 1 0.000034176 -0.000139998 0.000274187 26 1 0.000105600 0.000080862 -0.000171054 27 1 -0.000027368 0.000260907 -0.000369341 28 1 -0.000179925 0.000464636 -0.000353507 29 1 -0.000286761 -0.000082970 0.000247888 30 8 0.001857161 -0.000690112 -0.000470986 31 1 0.000173933 0.000231770 -0.000991722 32 8 0.002927481 -0.000361375 -0.000378262 33 1 -0.000655241 0.000591821 -0.000330874 34 8 -0.000459059 -0.000295892 0.001335000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002971384 RMS 0.000966344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003165872 RMS 0.000610103 Search for a local minimum. Step number 17 out of a maximum of 192 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 16 17 DE= -1.21D-04 DEPred=-1.82D-04 R= 6.62D-01 TightC=F SS= 1.41D+00 RLast= 6.06D-01 DXNew= 2.1982D+00 1.8186D+00 Trust test= 6.62D-01 RLast= 6.06D-01 DXMaxT set to 1.82D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00103 0.00216 0.00464 0.00570 0.00818 Eigenvalues --- 0.00992 0.01322 0.01376 0.01571 0.01591 Eigenvalues --- 0.01765 0.02017 0.02122 0.02313 0.02528 Eigenvalues --- 0.02794 0.03160 0.03199 0.03301 0.03701 Eigenvalues --- 0.04462 0.05223 0.05408 0.05543 0.05629 Eigenvalues --- 0.05862 0.05926 0.06221 0.06817 0.07021 Eigenvalues --- 0.07143 0.07657 0.08298 0.09278 0.11288 Eigenvalues --- 0.12047 0.12963 0.13647 0.13856 0.15319 Eigenvalues --- 0.15754 0.15949 0.15965 0.16001 0.16019 Eigenvalues --- 0.16047 0.16465 0.16534 0.17226 0.18529 Eigenvalues --- 0.20848 0.21703 0.22342 0.22643 0.22924 Eigenvalues --- 0.24745 0.24878 0.25055 0.25326 0.27185 Eigenvalues --- 0.29192 0.30027 0.30196 0.31050 0.31410 Eigenvalues --- 0.34031 0.34075 0.34091 0.34177 0.34265 Eigenvalues --- 0.34392 0.34599 0.35228 0.35783 0.36656 Eigenvalues --- 0.38789 0.39574 0.41058 0.42436 0.42997 Eigenvalues --- 0.44500 0.45229 0.45348 0.45486 0.46521 Eigenvalues --- 0.47993 0.48865 0.49838 0.51161 0.51236 Eigenvalues --- 0.52937 0.56806 0.61468 0.75139 0.76941 Eigenvalues --- 0.90075 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.62164744D-04. 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=T Rises=F RFO-DIIS coefs: 0.46247 0.58220 0.75259 -2.00000 1.20275 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03594345 RMS(Int)= 0.00065620 Iteration 2 RMS(Cart)= 0.00102002 RMS(Int)= 0.00002560 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00002559 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.02231 -0.00057 -0.00251 0.00143 -0.00108 3.02123 R2 3.05096 0.00193 0.00578 -0.00248 0.00330 3.05426 R3 3.06663 0.00154 -0.00011 0.00049 0.00039 3.06701 R4 2.78573 -0.00019 0.00022 -0.00045 -0.00022 2.78551 R5 2.72398 0.00035 0.00077 0.00014 0.00092 2.72490 R6 2.87702 0.00000 -0.00014 0.00047 0.00032 2.87734 R7 2.07062 -0.00032 -0.00011 -0.00030 -0.00040 2.07021 R8 2.07159 -0.00022 -0.00057 0.00021 -0.00036 2.07123 R9 2.71347 -0.00055 0.00001 0.00016 0.00018 2.71365 R10 2.90864 0.00044 -0.00011 0.00007 -0.00004 2.90860 R11 2.06820 0.00008 0.00006 -0.00004 0.00002 2.06823 R12 2.68797 -0.00127 -0.00234 0.00087 -0.00146 2.68651 R13 2.77266 0.00131 0.00358 -0.00107 0.00251 2.77517 R14 2.90020 -0.00057 0.00002 -0.00010 -0.00009 2.90010 R15 2.06697 -0.00020 -0.00033 0.00004 -0.00029 2.06668 R16 2.56314 0.00054 0.00038 0.00019 0.00057 2.56371 R17 2.72038 -0.00123 -0.00225 0.00022 -0.00203 2.71835 R18 2.57468 -0.00029 -0.00017 -0.00016 -0.00034 2.57434 R19 2.04702 -0.00009 -0.00018 0.00001 -0.00017 2.04685 R20 2.70743 0.00006 0.00007 0.00018 0.00024 2.70767 R21 2.04670 0.00007 0.00013 0.00000 0.00014 2.04684 R22 2.49527 0.00083 0.00043 -0.00002 0.00042 2.49569 R23 2.58180 0.00178 0.00051 -0.00094 -0.00043 2.58136 R24 2.57762 0.00084 0.00112 -0.00017 0.00096 2.57859 R25 2.31779 -0.00002 0.00022 0.00001 0.00023 2.31801 R26 1.90694 0.00035 -0.00009 -0.00023 -0.00033 1.90661 R27 1.91127 0.00028 -0.00011 -0.00018 -0.00029 1.91098 R28 2.89466 0.00004 -0.00022 -0.00000 -0.00023 2.89443 R29 2.07317 -0.00025 -0.00035 0.00003 -0.00032 2.07285 R30 2.06241 0.00028 0.00021 0.00004 0.00025 2.06266 R31 2.69386 -0.00162 -0.00150 0.00047 -0.00103 2.69283 R32 2.08081 -0.00016 -0.00019 0.00005 -0.00014 2.08067 R33 1.83345 0.00009 0.00005 -0.00001 0.00004 1.83349 R34 1.83358 0.00087 0.00049 0.00003 0.00052 1.83409 R35 1.83431 0.00094 0.00032 0.00012 0.00044 1.83475 A1 1.75147 0.00255 0.01108 -0.00183 0.00922 1.76069 A2 1.83461 0.00070 -0.00926 0.00539 -0.00386 1.83075 A3 2.01823 -0.00223 0.00039 -0.00294 -0.00258 2.01565 A4 1.80084 -0.00317 0.00049 -0.00478 -0.00432 1.79652 A5 2.04238 0.00053 -0.01035 0.00643 -0.00392 2.03846 A6 1.98516 0.00159 0.00772 -0.00228 0.00544 1.99059 A7 2.11410 0.00205 0.00487 0.00017 0.00505 2.11915 A8 1.88608 -0.00010 -0.00171 0.00135 -0.00036 1.88572 A9 1.90916 -0.00011 0.00364 -0.00102 0.00261 1.91177 A10 1.90712 -0.00002 -0.00381 0.00074 -0.00306 1.90406 A11 1.92549 0.00066 0.00215 0.00078 0.00293 1.92843 A12 1.93043 -0.00037 -0.00003 -0.00167 -0.00168 1.92875 A13 1.90532 -0.00006 -0.00028 -0.00017 -0.00045 1.90486 A14 1.91384 0.00041 0.00261 0.00060 0.00319 1.91703 A15 1.95716 0.00017 0.00382 -0.00137 0.00243 1.95959 A16 1.92281 -0.00039 -0.00453 0.00099 -0.00353 1.91929 A17 1.86099 -0.00029 -0.00140 0.00040 -0.00094 1.86006 A18 1.88816 0.00001 -0.00087 -0.00011 -0.00099 1.88716 A19 1.91872 0.00011 0.00036 -0.00049 -0.00015 1.91857 A20 1.93423 0.00021 0.00057 -0.00049 0.00020 1.93443 A21 1.89402 0.00049 0.00311 -0.00051 0.00257 1.89659 A22 1.84267 0.00046 0.00204 -0.00073 0.00134 1.84402 A23 1.93078 -0.00014 -0.00092 0.00054 -0.00038 1.93040 A24 2.00274 -0.00121 -0.00482 0.00104 -0.00379 1.99894 A25 1.86126 0.00039 -0.00023 0.00031 0.00009 1.86135 A26 1.93275 0.00001 0.00088 -0.00063 0.00025 1.93300 A27 2.14016 0.00015 0.00022 -0.00007 0.00029 2.14045 A28 2.02244 -0.00089 -0.00163 0.00014 -0.00136 2.02108 A29 2.11974 0.00075 0.00158 -0.00007 0.00167 2.12141 A30 2.10556 -0.00042 -0.00113 0.00014 -0.00099 2.10457 A31 2.03008 -0.00069 -0.00184 -0.00036 -0.00221 2.02788 A32 2.14740 0.00111 0.00302 0.00020 0.00323 2.15063 A33 2.03412 0.00010 0.00040 -0.00010 0.00031 2.03443 A34 2.11447 -0.00019 -0.00025 -0.00016 -0.00041 2.11406 A35 2.13458 0.00010 -0.00016 0.00025 0.00009 2.13467 A36 2.15601 0.00017 0.00043 -0.00000 0.00046 2.15646 A37 2.08573 0.00011 0.00016 -0.00010 0.00005 2.08578 A38 2.04110 -0.00028 -0.00060 0.00013 -0.00048 2.04061 A39 2.10193 -0.00052 -0.00092 0.00017 -0.00069 2.10124 A40 2.04577 -0.00006 0.00046 -0.00006 0.00043 2.04620 A41 2.05337 0.00007 0.00070 -0.00012 0.00056 2.05394 A42 2.18399 -0.00001 -0.00114 0.00018 -0.00098 2.18301 A43 2.07921 -0.00011 0.00241 0.00131 0.00371 2.08292 A44 2.01344 -0.00008 0.00267 0.00117 0.00382 2.01727 A45 2.02978 0.00027 0.00384 0.00112 0.00494 2.03472 A46 1.78491 -0.00034 -0.00051 -0.00011 -0.00058 1.78433 A47 1.91584 0.00012 0.00034 0.00033 0.00066 1.91649 A48 1.95460 0.00001 -0.00068 -0.00012 -0.00082 1.95378 A49 1.92990 0.00017 0.00040 0.00048 0.00087 1.93077 A50 1.98932 0.00005 0.00082 -0.00063 0.00017 1.98949 A51 1.88778 -0.00002 -0.00036 0.00010 -0.00026 1.88753 A52 1.78746 -0.00011 -0.00120 0.00036 -0.00079 1.78666 A53 1.86061 -0.00006 -0.00102 0.00022 -0.00082 1.85979 A54 1.95226 0.00010 0.00079 -0.00029 0.00049 1.95275 A55 1.96843 -0.00017 -0.00138 0.00035 -0.00104 1.96739 A56 1.95610 0.00017 0.00210 -0.00048 0.00159 1.95769 A57 1.93244 0.00005 0.00046 -0.00010 0.00037 1.93281 A58 1.88111 0.00029 0.00103 -0.00022 0.00080 1.88192 A59 1.94239 -0.00036 -0.01123 0.00699 -0.00424 1.93815 A60 1.90541 -0.00018 0.00161 -0.00076 0.00085 1.90626 D1 0.95138 -0.00087 0.03684 -0.02129 0.01559 0.96697 D2 -0.91306 0.00147 0.03525 -0.01702 0.01819 -0.89487 D3 -3.11763 0.00036 0.03225 -0.01630 0.01594 -3.10170 D4 2.84640 -0.00012 -0.13611 0.09248 -0.04359 2.80281 D5 -1.54550 0.00056 -0.14240 0.09635 -0.04606 -1.59156 D6 0.64844 0.00045 -0.13875 0.09379 -0.04499 0.60345 D7 -1.90596 0.00106 -0.10432 0.05026 -0.05406 -1.96002 D8 2.54918 -0.00085 -0.11354 0.05219 -0.06136 2.48782 D9 0.31887 -0.00019 -0.10571 0.04904 -0.05665 0.26222 D10 -3.01536 -0.00031 0.07080 -0.04438 0.02641 -2.98895 D11 -0.91860 0.00036 0.07450 -0.04323 0.03126 -0.88733 D12 1.16628 0.00022 0.07403 -0.04361 0.03043 1.19671 D13 1.00110 0.00022 0.02149 -0.00415 0.01733 1.01842 D14 3.06495 0.00022 0.02388 -0.00412 0.01978 3.08473 D15 -1.07515 0.00020 0.02373 -0.00499 0.01874 -1.05642 D16 -1.08538 0.00003 0.01684 -0.00418 0.01265 -1.07273 D17 0.97848 0.00003 0.01924 -0.00415 0.01510 0.99358 D18 3.12155 0.00001 0.01908 -0.00503 0.01406 3.13561 D19 3.08799 -0.00009 0.01580 -0.00339 0.01239 3.10038 D20 -1.13133 -0.00009 0.01819 -0.00336 0.01484 -1.11649 D21 1.01174 -0.00011 0.01803 -0.00424 0.01380 1.02554 D22 2.06803 0.00016 -0.01207 0.00536 -0.00670 2.06133 D23 -0.05461 -0.00009 -0.01733 0.00643 -0.01089 -0.06550 D24 -2.11766 -0.00007 -0.01656 0.00685 -0.00971 -2.12737 D25 -1.68488 -0.00031 0.00797 -0.00431 0.00367 -1.68121 D26 2.52753 -0.00004 0.01049 -0.00495 0.00554 2.53306 D27 0.41290 -0.00012 0.01013 -0.00480 0.00532 0.41823 D28 0.41004 0.00010 0.01250 -0.00411 0.00839 0.41843 D29 -1.66074 0.00036 0.01502 -0.00475 0.01026 -1.65047 D30 2.50782 0.00028 0.01465 -0.00461 0.01005 2.51787 D31 2.45291 0.00000 0.01088 -0.00427 0.00662 2.45953 D32 0.38214 0.00027 0.01339 -0.00491 0.00849 0.39062 D33 -1.73249 0.00018 0.01303 -0.00477 0.00827 -1.72422 D34 -2.48327 0.00081 0.01753 -0.00652 0.01100 -2.47226 D35 -0.32805 -0.00008 0.01471 -0.00600 0.00870 -0.31935 D36 1.76370 0.00013 0.01648 -0.00690 0.00959 1.77329 D37 0.28008 -0.00043 -0.02289 -0.00279 -0.02567 0.25441 D38 -2.90536 -0.00010 -0.00301 -0.00246 -0.00543 -2.91079 D39 -1.77577 -0.00060 -0.02461 -0.00215 -0.02680 -1.80257 D40 1.32198 -0.00027 -0.00473 -0.00182 -0.00656 1.31542 D41 2.36053 -0.00011 -0.02244 -0.00225 -0.02471 2.33582 D42 -0.82491 0.00021 -0.00256 -0.00192 -0.00447 -0.82938 D43 0.57176 0.00011 -0.00609 0.00310 -0.00297 0.56879 D44 -1.47740 0.00004 -0.00643 0.00248 -0.00395 -1.48135 D45 2.70867 -0.00002 -0.00577 0.00221 -0.00354 2.70512 D46 2.65647 0.00034 -0.00363 0.00257 -0.00105 2.65542 D47 0.60731 0.00027 -0.00398 0.00194 -0.00204 0.60528 D48 -1.48981 0.00020 -0.00331 0.00168 -0.00163 -1.49143 D49 -1.51870 0.00000 -0.00668 0.00324 -0.00345 -1.52215 D50 2.71533 -0.00007 -0.00703 0.00261 -0.00443 2.71089 D51 0.61821 -0.00013 -0.00637 0.00234 -0.00402 0.61418 D52 3.14021 0.00001 0.00839 -0.00035 0.00800 -3.13498 D53 -0.01889 0.00003 0.01217 -0.00166 0.01049 -0.00840 D54 0.04486 -0.00029 -0.01262 -0.00070 -0.01330 0.03156 D55 -3.11424 -0.00028 -0.00884 -0.00201 -0.01082 -3.12505 D56 3.09589 0.00009 -0.00109 0.00077 -0.00032 3.09556 D57 -0.03549 -0.00027 -0.00402 0.00155 -0.00247 -0.03796 D58 -0.08900 0.00040 0.01856 0.00110 0.01964 -0.06936 D59 3.06282 0.00004 0.01563 0.00188 0.01749 3.08031 D60 0.01041 0.00012 0.00198 -0.00011 0.00188 0.01229 D61 -3.13714 0.00003 0.00114 -0.00068 0.00047 -3.13667 D62 -3.11246 0.00012 -0.00204 0.00130 -0.00073 -3.11319 D63 0.02317 0.00003 -0.00288 0.00074 -0.00213 0.02104 D64 -0.02251 -0.00001 0.00263 0.00056 0.00320 -0.01930 D65 -3.13456 0.00001 0.00273 -0.00062 0.00212 -3.13244 D66 3.12512 0.00008 0.00348 0.00113 0.00463 3.12975 D67 0.01307 0.00009 0.00358 -0.00004 0.00354 0.01661 D68 -0.02391 0.00015 0.00388 -0.00015 0.00373 -0.02019 D69 3.08884 0.00014 0.00379 0.00099 0.00479 3.09364 D70 -0.41547 0.00039 0.01866 0.00505 0.02372 -0.39175 D71 -2.95725 0.00017 0.00207 -0.00134 0.00073 -2.95652 D72 2.75374 0.00040 0.01874 0.00395 0.02269 2.77644 D73 0.21196 0.00018 0.00215 -0.00244 -0.00030 0.21166 D74 0.07672 -0.00035 -0.01389 -0.00065 -0.01456 0.06215 D75 -3.07595 0.00004 -0.01071 -0.00150 -0.01223 -3.08818 D76 -0.58371 0.00002 -0.00356 0.00053 -0.00303 -0.58674 D77 1.40936 -0.00018 -0.00601 0.00114 -0.00487 1.40449 D78 -2.67882 -0.00011 -0.00480 0.00089 -0.00391 -2.68273 D79 1.45536 0.00006 -0.00326 0.00106 -0.00220 1.45316 D80 -2.83476 -0.00015 -0.00571 0.00166 -0.00404 -2.83880 D81 -0.63975 -0.00008 -0.00450 0.00142 -0.00308 -0.64283 D82 -2.69682 0.00020 -0.00283 0.00109 -0.00175 -2.69856 D83 -0.70375 -0.00000 -0.00528 0.00169 -0.00359 -0.70734 D84 1.49126 0.00007 -0.00408 0.00145 -0.00263 1.48862 D85 3.01211 -0.00033 -0.02419 0.00500 -0.01917 2.99294 D86 1.06386 -0.00008 -0.02152 0.00428 -0.01726 1.04660 D87 -1.14385 -0.00022 -0.02361 0.00473 -0.01888 -1.16273 Item Value Threshold Converged? Maximum Force 0.003166 0.000450 NO RMS Force 0.000610 0.000300 NO Maximum Displacement 0.218050 0.001800 NO RMS Displacement 0.035984 0.001200 NO Predicted change in Energy=-7.483301D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.190107 0.228427 -0.118215 2 8 0 0.158805 0.200307 1.479997 3 6 0 1.372395 0.256764 2.256683 4 6 0 1.013410 -0.008222 3.712461 5 8 0 0.375342 -1.289142 3.831658 6 6 0 1.138728 -2.159477 4.656778 7 7 0 1.080666 -3.513772 4.091823 8 6 0 0.644208 -3.762806 2.831661 9 6 0 0.600566 -5.037270 2.352451 10 6 0 1.019948 -6.073547 3.248708 11 7 0 1.453996 -5.846506 4.475165 12 6 0 1.546313 -4.570457 4.949630 13 8 0 1.986415 -4.258060 6.051159 14 7 0 1.010529 -7.372662 2.826612 15 1 0 0.414814 -7.638077 2.056787 16 1 0 1.154708 -8.067046 3.547488 17 1 0 0.257960 -5.245706 1.346285 18 1 0 0.328164 -2.901289 2.256242 19 6 0 2.546600 -1.550942 4.709603 20 6 0 2.254925 -0.049899 4.621267 21 8 0 1.861793 0.508977 5.871744 22 1 0 2.587039 0.368874 6.500834 23 1 0 3.097859 0.512468 4.190574 24 1 0 3.128041 -1.883352 3.840905 25 1 0 3.084917 -1.846054 5.612111 26 1 0 0.704484 -2.219095 5.658742 27 1 0 0.314893 0.754728 4.069980 28 1 0 2.076456 -0.499000 1.891636 29 1 0 1.822503 1.250071 2.146839 30 8 0 1.170069 -1.019407 -0.426152 31 1 0 1.061269 -1.331105 -1.338838 32 8 0 1.108059 1.512773 -0.494947 33 1 0 0.552816 2.191083 -0.912394 34 8 0 -1.127591 0.217278 -0.778750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.598766 0.000000 3 C 2.653063 1.441953 0.000000 4 C 3.925290 2.399526 1.522622 0.000000 5 O 4.235425 2.792070 2.421670 1.436000 0.000000 6 C 5.422409 4.076857 3.413690 2.352730 1.421641 7 N 5.702768 4.633124 4.203545 3.526659 2.348222 8 C 4.983765 4.215314 4.125264 3.874148 2.681659 9 C 5.830972 5.328090 5.350859 5.226030 4.035746 10 C 7.193030 6.575040 6.417256 6.083032 4.862703 11 N 7.720192 6.871135 6.494477 5.904354 4.727279 12 C 7.109967 6.060010 5.530305 4.756949 3.658970 13 O 7.836865 6.641740 5.929478 4.947461 4.041808 14 N 8.192780 7.738776 7.659237 7.417527 6.198612 15 H 8.164742 7.863745 7.955215 7.830343 6.592473 16 H 9.120455 8.579946 8.426113 8.061751 6.828481 17 H 5.667054 5.448557 5.687528 5.796614 4.673892 18 H 3.930932 3.201739 3.326217 3.310585 2.254591 19 C 5.659243 4.381642 3.265483 2.392687 2.356626 20 C 5.177222 3.784693 2.542471 1.539164 2.385799 21 O 6.225178 4.720475 3.656746 2.376921 3.099148 22 H 7.041080 5.579743 4.415965 3.223901 3.842541 23 H 5.205897 4.010326 2.604332 2.201054 3.284314 24 H 5.363366 4.328034 3.189381 2.829183 2.816118 25 H 6.746854 5.461144 4.314334 3.358191 3.289675 26 H 6.295091 4.859339 4.260280 2.961656 2.076387 27 H 4.222977 2.653254 2.157388 1.094458 2.058605 28 H 2.850782 2.082273 1.095509 2.164794 2.698481 29 H 2.973036 2.077155 1.096048 2.165434 3.373498 30 O 1.616242 2.478661 2.977776 4.263232 4.339734 31 H 2.163558 3.332491 3.942828 5.221870 5.215965 32 O 1.622994 2.554223 3.036263 4.474892 5.206449 33 H 2.148091 3.137191 3.802150 5.141825 5.886381 34 O 1.474028 2.599431 3.932599 4.980533 5.077792 6 7 8 9 10 6 C 0.000000 7 N 1.468557 0.000000 8 C 2.479166 1.356658 0.000000 9 C 3.725753 2.361558 1.362280 0.000000 10 C 4.161336 2.695733 2.377947 1.432839 0.000000 11 N 3.704937 2.393319 2.774648 2.426751 1.320660 12 C 2.462664 1.438487 2.439649 2.803157 2.330123 13 O 2.658369 2.283275 3.523062 4.025939 3.476173 14 N 5.526594 4.061614 3.628399 2.418047 1.365999 15 H 6.107296 4.647001 3.958633 2.624141 2.057818 16 H 6.010836 4.586293 4.393120 3.303745 2.020264 17 H 4.610849 3.348793 2.134133 1.083141 2.210239 18 H 2.640051 2.076235 1.083145 2.155429 3.395111 19 C 1.534669 2.526523 3.469597 4.636561 4.991877 20 C 2.386938 3.695620 4.425243 5.723486 6.300271 21 O 3.019869 4.467750 5.382634 6.688570 7.135730 22 H 3.448290 4.811178 5.857320 7.097996 7.384909 23 H 3.345868 4.504379 5.113220 6.357261 6.969966 24 H 2.167777 2.629253 3.274194 4.307067 4.727842 25 H 2.190559 3.018208 4.166761 5.194347 5.265118 26 H 1.093642 2.067108 3.221655 4.345626 4.556817 27 H 3.084741 4.336701 4.695742 6.048037 6.913532 28 H 3.358947 3.862806 3.686111 4.794424 5.833818 29 H 4.288631 5.198797 5.194834 6.408281 7.449402 30 O 5.209310 5.161584 4.291400 4.918150 6.250717 31 H 6.053066 5.852904 4.845634 5.251050 6.598336 32 O 6.326660 6.804804 6.254055 7.160188 8.460199 33 H 7.091285 7.606982 7.033853 7.931619 9.264830 34 O 6.350600 6.520706 5.658215 6.356195 7.772182 11 12 13 14 15 11 N 0.000000 12 C 1.364529 0.000000 13 O 2.300084 1.226641 0.000000 14 N 2.289878 3.556209 4.588115 0.000000 15 H 3.184051 4.365675 5.463465 1.008936 0.000000 16 H 2.425068 3.787544 4.633409 1.011246 1.718618 17 H 3.403139 3.885860 5.108702 2.698456 2.500570 18 H 3.855570 3.394753 4.357983 4.558960 4.741777 19 C 4.438538 3.189931 3.072795 6.308533 6.973891 20 C 5.853501 4.587526 4.452561 7.641476 8.218455 21 O 6.519884 5.172086 4.772039 8.492214 9.111648 22 H 6.634611 5.280751 4.687374 8.713017 9.411661 23 H 6.574179 5.368388 5.239754 8.269982 8.842124 24 H 4.348713 3.309330 3.439152 5.970357 6.607688 25 H 4.467232 3.198211 2.686492 6.527287 7.301870 26 H 3.888539 2.596232 2.440229 5.888453 6.513321 27 H 6.711037 5.536043 5.643324 8.251323 8.631460 28 H 5.971424 5.119486 5.607162 7.018377 7.331763 29 H 7.477855 6.466101 6.753524 8.687515 8.999382 30 O 6.885086 6.453723 7.287719 7.139312 7.109303 31 H 7.371955 7.090380 8.002188 7.338526 7.192084 32 O 8.887107 8.175645 8.770719 9.486475 9.525229 33 H 9.718063 9.003820 9.598839 10.278856 10.268761 34 O 8.428386 7.930101 8.739183 8.670488 8.492695 16 17 18 19 20 16 H 0.000000 17 H 3.689093 0.000000 18 H 5.388464 2.515799 0.000000 19 C 6.763689 5.495549 3.572657 0.000000 20 C 8.163217 6.458311 4.175664 1.531667 0.000000 21 O 8.913490 7.494560 5.201325 2.462275 1.424987 22 H 9.051992 7.969786 5.814898 2.625992 1.954083 23 H 8.820287 7.022220 4.802769 2.197939 1.101041 24 H 6.497554 5.076014 3.374413 1.096907 2.175510 25 H 6.832943 6.143825 4.469348 1.091512 2.212879 26 H 6.233669 5.287442 3.490560 2.177311 2.861053 27 H 8.877048 6.589914 4.081211 3.271964 2.171421 28 H 7.801717 5.112295 2.993402 3.044430 2.772080 29 H 9.445446 6.729325 4.413480 3.864938 2.828375 30 O 8.090690 4.672803 3.383123 5.343533 5.252932 31 H 8.322128 4.814488 3.990930 6.232028 6.212017 32 O 10.397903 7.056192 5.259393 6.208308 5.471096 33 H 11.201876 7.777815 6.001914 7.041645 6.208106 34 O 9.620563 6.023265 4.588666 6.837272 6.377537 21 22 23 24 25 21 O 0.000000 22 H 0.970240 0.000000 23 H 2.086672 2.370412 0.000000 24 H 3.383922 3.527098 2.421391 0.000000 25 H 2.666386 2.437953 2.753827 1.772124 0.000000 26 H 2.971045 3.309186 3.917294 3.048094 2.409936 27 H 2.387394 3.349714 2.796093 3.863385 4.100643 28 H 4.111369 4.717902 2.711356 2.611879 4.083318 29 H 3.798115 4.507582 2.519414 3.793762 4.815371 30 O 6.517509 7.205432 5.232320 4.773660 6.388318 31 H 7.484599 8.165681 6.174209 5.604128 7.257825 32 O 6.489258 7.241328 5.187872 5.866311 7.244712 33 H 7.111078 7.900282 5.944348 6.769538 8.079553 34 O 7.297299 8.173970 6.529605 6.623009 7.927526 26 27 28 29 30 26 H 0.000000 27 H 3.394049 0.000000 28 H 4.362581 3.069221 0.000000 29 H 5.061476 2.493335 1.785741 0.000000 30 O 6.219481 4.908572 2.542538 3.492346 0.000000 31 H 7.062715 5.844919 3.486970 4.403622 0.970561 32 O 7.208161 4.694922 3.268149 2.749268 2.533873 33 H 7.915332 5.190738 4.173800 3.443329 3.305249 34 O 7.122760 5.087218 4.232012 4.281213 2.633050 31 32 33 34 31 H 0.000000 32 O 2.966814 0.000000 33 H 3.584157 0.970907 0.000000 34 O 2.739032 2.599420 2.595676 0.000000 Stoichiometry C9H14N3O7P Framework group C1[X(C9H14N3O7P)] Deg. of freedom 96 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 3.506221 -1.212899 -0.073891 2 8 0 2.587863 -0.003219 -0.573234 3 6 0 2.043656 0.959172 0.352440 4 6 0 1.053328 1.833739 -0.404369 5 8 0 0.020400 1.016932 -0.977066 6 6 0 -1.251339 1.362250 -0.443682 7 7 0 -2.032482 0.132713 -0.257357 8 6 0 -1.471691 -1.102223 -0.288485 9 6 0 -2.237688 -2.215788 -0.118109 10 6 0 -3.641575 -2.004364 0.075356 11 7 0 -4.201062 -0.808739 0.115339 12 6 0 -3.437248 0.315311 -0.007291 13 8 0 -3.857470 1.465095 0.070548 14 7 0 -4.464171 -3.078660 0.262915 15 1 0 -4.172569 -3.987622 -0.063747 16 1 0 -5.455303 -2.881291 0.226550 17 1 0 -1.798513 -3.205722 -0.136819 18 1 0 -0.404166 -1.138064 -0.468225 19 6 0 -0.961739 2.135348 0.850019 20 6 0 0.351076 2.849432 0.514454 21 8 0 0.153637 4.029078 -0.260169 22 1 0 -0.406417 4.631802 0.254058 23 1 0 0.946395 3.068918 1.414295 24 1 0 -0.817906 1.431784 1.679184 25 1 0 -1.778675 2.809408 1.113944 26 1 0 -1.809020 1.983742 -1.149935 27 1 0 1.563657 2.357804 -1.218468 28 1 0 1.542733 0.434925 1.173647 29 1 0 2.860096 1.566972 0.759043 30 8 0 2.536322 -1.900452 1.021009 31 1 0 2.809006 -2.813863 1.203524 32 8 0 4.651517 -0.516890 0.841520 33 1 0 5.510690 -0.600961 0.397205 34 8 0 4.035231 -2.087895 -1.135629 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4282886 0.1859927 0.1370052 Standard basis: 6-31G(d) (6D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 332 symmetry adapted basis functions of A symmetry. 332 basis functions, 640 primitive gaussians, 332 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1832.8337759919 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 332 RedAO= T EigKep= 1.17D-03 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-13362/484748/Gau-9705.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999998 -0.001702 0.000851 -0.000429 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) = -1383.63452677 A.U. after 12 cycles NFock= 12 Conv=0.33D-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 -0.001815507 -0.000102208 0.001093525 2 8 -0.000257413 -0.000208229 -0.001251035 3 6 0.000245890 0.000008967 0.000675833 4 6 -0.000519582 -0.000804295 -0.000496201 5 8 0.000770255 0.000008261 0.001080869 6 6 -0.001257637 0.002115849 -0.000135146 7 7 0.002049721 -0.001652318 -0.000452987 8 6 -0.000997955 -0.000381163 -0.001040280 9 6 0.000317437 -0.000083105 0.000439129 10 6 -0.000543129 0.001520868 -0.000318399 11 7 0.000872777 -0.000654129 0.000348288 12 6 -0.001099245 0.001330106 0.000230832 13 8 0.000164455 0.000042583 -0.000076295 14 7 0.000096443 -0.001430041 -0.000067916 15 1 0.000026037 0.000132834 -0.000429271 16 1 -0.000085428 -0.000056160 0.000248109 17 1 -0.000075301 0.000088755 -0.000035464 18 1 0.000012597 0.000299956 0.000518295 19 6 0.000068320 -0.000790523 -0.000069197 20 6 0.000238352 0.000726661 0.001018751 21 8 0.000357030 -0.000520348 -0.001248875 22 1 -0.000103010 -0.000188991 0.000184575 23 1 -0.000172434 0.000132744 0.000145605 24 1 -0.000174688 0.000096049 0.000069508 25 1 0.000024589 -0.000118980 0.000156750 26 1 0.000012954 0.000097283 -0.000094163 27 1 -0.000021742 0.000227813 -0.000302891 28 1 -0.000187377 0.000174563 -0.000324129 29 1 -0.000166913 -0.000041990 0.000198089 30 8 0.001030101 -0.000872145 0.000536301 31 1 0.000165147 0.000333403 -0.000682476 32 8 0.001989026 0.000021006 -0.000755105 33 1 -0.000512037 0.000557768 0.000043699 34 8 -0.000451733 -0.000010845 0.000791673 ------------------------------------------------------------------- Cartesian Forces: Max 0.002115849 RMS 0.000690594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001458697 RMS 0.000384594 Search for a local minimum. Step number 18 out of a maximum of 192 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 16 17 18 DE= -1.35D-04 DEPred=-7.48D-05 R= 1.80D+00 TightC=F SS= 1.41D+00 RLast= 1.70D-01 DXNew= 3.0585D+00 5.1133D-01 Trust test= 1.80D+00 RLast= 1.70D-01 DXMaxT set to 1.82D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00088 0.00237 0.00389 0.00552 0.00697 Eigenvalues --- 0.00893 0.01255 0.01367 0.01563 0.01596 Eigenvalues --- 0.01764 0.02012 0.02017 0.02312 0.02506 Eigenvalues --- 0.02759 0.03114 0.03133 0.03197 0.03706 Eigenvalues --- 0.04453 0.05222 0.05388 0.05542 0.05630 Eigenvalues --- 0.05817 0.05902 0.06228 0.06812 0.07029 Eigenvalues --- 0.07185 0.07638 0.08291 0.09235 0.11278 Eigenvalues --- 0.12046 0.12978 0.13618 0.13912 0.15269 Eigenvalues --- 0.15400 0.15870 0.15998 0.16001 0.16026 Eigenvalues --- 0.16096 0.16118 0.16496 0.17017 0.18415 Eigenvalues --- 0.19549 0.21581 0.22139 0.22687 0.23162 Eigenvalues --- 0.23656 0.24796 0.24976 0.25062 0.25400 Eigenvalues --- 0.27811 0.29291 0.30134 0.30420 0.31415 Eigenvalues --- 0.34010 0.34075 0.34087 0.34177 0.34255 Eigenvalues --- 0.34373 0.34566 0.35237 0.35782 0.36653 Eigenvalues --- 0.37734 0.39331 0.40985 0.42207 0.43071 Eigenvalues --- 0.43852 0.45227 0.45364 0.45583 0.46611 Eigenvalues --- 0.47979 0.48280 0.49416 0.50996 0.51247 Eigenvalues --- 0.52744 0.53051 0.56970 0.62908 0.75514 Eigenvalues --- 0.90057 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-4.67759485D-04. 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: 0.88462 0.08141 -2.00000 2.03749 -0.00352 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03571833 RMS(Int)= 0.00052884 Iteration 2 RMS(Cart)= 0.00087914 RMS(Int)= 0.00004812 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00004812 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.02123 -0.00102 -0.00369 0.00179 -0.00190 3.01933 R2 3.05426 0.00117 0.00738 -0.00431 0.00308 3.05733 R3 3.06701 0.00146 0.00120 0.00197 0.00317 3.07018 R4 2.78551 0.00005 0.00049 -0.00116 -0.00068 2.78483 R5 2.72490 0.00001 0.00060 0.00068 0.00128 2.72617 R6 2.87734 -0.00033 -0.00072 0.00041 -0.00031 2.87703 R7 2.07021 -0.00013 -0.00021 -0.00070 -0.00091 2.06930 R8 2.07123 -0.00013 -0.00058 0.00018 -0.00040 2.07083 R9 2.71365 -0.00057 -0.00124 0.00090 -0.00032 2.71332 R10 2.90860 0.00035 0.00068 0.00009 0.00079 2.90938 R11 2.06823 0.00007 0.00023 -0.00006 0.00016 2.06839 R12 2.68651 -0.00112 -0.00366 0.00049 -0.00317 2.68334 R13 2.77517 0.00099 0.00424 0.00083 0.00507 2.78024 R14 2.90010 -0.00043 -0.00027 -0.00012 -0.00041 2.89970 R15 2.06668 -0.00010 -0.00019 -0.00006 -0.00026 2.06643 R16 2.56371 0.00034 -0.00044 0.00167 0.00124 2.56495 R17 2.71835 -0.00086 -0.00172 -0.00235 -0.00409 2.71426 R18 2.57434 -0.00018 0.00032 -0.00103 -0.00069 2.57364 R19 2.04685 -0.00004 -0.00023 -0.00021 -0.00044 2.04641 R20 2.70767 -0.00001 -0.00093 0.00109 0.00018 2.70785 R21 2.04684 0.00004 0.00009 0.00016 0.00025 2.04709 R22 2.49569 0.00068 0.00075 0.00038 0.00112 2.49681 R23 2.58136 0.00136 0.00277 -0.00296 -0.00020 2.58116 R24 2.57859 0.00054 0.00086 0.00095 0.00178 2.58037 R25 2.31801 0.00000 0.00016 0.00035 0.00051 2.31853 R26 1.90661 0.00028 0.00045 -0.00089 -0.00044 1.90617 R27 1.91098 0.00020 0.00018 -0.00061 -0.00044 1.91054 R28 2.89443 0.00005 0.00028 -0.00061 -0.00034 2.89409 R29 2.07285 -0.00018 -0.00030 -0.00044 -0.00074 2.07211 R30 2.06266 0.00017 -0.00000 0.00040 0.00040 2.06306 R31 2.69283 -0.00128 -0.00292 0.00053 -0.00240 2.69044 R32 2.08067 -0.00012 -0.00021 -0.00015 -0.00035 2.08031 R33 1.83349 0.00007 -0.00000 0.00015 0.00015 1.83363 R34 1.83409 0.00052 0.00080 0.00028 0.00107 1.83517 R35 1.83475 0.00066 0.00062 0.00076 0.00138 1.83613 A1 1.76069 0.00058 0.01262 -0.00236 0.01025 1.77094 A2 1.83075 0.00070 -0.00884 0.01282 0.00398 1.83473 A3 2.01565 -0.00122 -0.00202 -0.00943 -0.01153 2.00412 A4 1.79652 -0.00141 -0.00280 -0.01217 -0.01503 1.78149 A5 2.03846 0.00068 -0.00951 0.01430 0.00480 2.04326 A6 1.99059 0.00065 0.01052 -0.00311 0.00742 1.99801 A7 2.11915 0.00101 0.00643 0.00265 0.00908 2.12823 A8 1.88572 -0.00033 -0.00293 0.00214 -0.00080 1.88493 A9 1.91177 -0.00014 0.00255 -0.00119 0.00134 1.91311 A10 1.90406 0.00017 -0.00302 -0.00027 -0.00330 1.90076 A11 1.92843 0.00048 0.00321 0.00399 0.00719 1.93562 A12 1.92875 -0.00017 0.00010 -0.00451 -0.00440 1.92435 A13 1.90486 -0.00002 0.00000 -0.00018 -0.00017 1.90470 A14 1.91703 0.00013 0.00254 0.00270 0.00522 1.92226 A15 1.95959 0.00017 0.00361 0.00042 0.00400 1.96359 A16 1.91929 -0.00025 -0.00479 -0.00137 -0.00614 1.91315 A17 1.86006 -0.00017 -0.00162 -0.00044 -0.00201 1.85805 A18 1.88716 0.00004 -0.00010 -0.00101 -0.00112 1.88604 A19 1.91857 0.00009 0.00039 -0.00031 0.00007 1.91864 A20 1.93443 0.00018 0.00081 -0.00065 0.00028 1.93471 A21 1.89659 0.00026 0.00322 0.00108 0.00428 1.90087 A22 1.84402 0.00038 0.00225 0.00002 0.00231 1.84633 A23 1.93040 -0.00012 -0.00087 -0.00000 -0.00088 1.92952 A24 1.99894 -0.00085 -0.00530 -0.00157 -0.00689 1.99206 A25 1.86135 0.00033 -0.00045 0.00169 0.00124 1.86259 A26 1.93300 0.00000 0.00122 -0.00119 0.00003 1.93303 A27 2.14045 0.00006 0.00033 -0.00022 -0.00013 2.14032 A28 2.02108 -0.00057 -0.00172 -0.00062 -0.00257 2.01851 A29 2.12141 0.00051 0.00163 0.00151 0.00279 2.12420 A30 2.10457 -0.00025 -0.00107 -0.00068 -0.00178 2.10279 A31 2.02788 -0.00047 -0.00124 -0.00404 -0.00526 2.02261 A32 2.15063 0.00072 0.00234 0.00473 0.00709 2.15772 A33 2.03443 0.00004 0.00016 0.00029 0.00043 2.03486 A34 2.11406 -0.00012 -0.00009 -0.00092 -0.00100 2.11307 A35 2.13467 0.00009 -0.00007 0.00061 0.00055 2.13522 A36 2.15646 0.00012 0.00083 0.00021 0.00098 2.15745 A37 2.08578 0.00010 0.00035 -0.00015 0.00023 2.08601 A38 2.04061 -0.00022 -0.00117 -0.00004 -0.00119 2.03943 A39 2.10124 -0.00037 -0.00118 -0.00030 -0.00162 2.09962 A40 2.04620 -0.00003 0.00016 0.00072 0.00078 2.04698 A41 2.05394 -0.00002 0.00015 0.00080 0.00100 2.05494 A42 2.18301 0.00005 -0.00030 -0.00151 -0.00175 2.18126 A43 2.08292 -0.00012 -0.00028 0.00393 0.00353 2.08645 A44 2.01727 -0.00007 0.00007 0.00427 0.00422 2.02148 A45 2.03472 0.00019 0.00199 0.00457 0.00641 2.04113 A46 1.78433 -0.00026 -0.00105 -0.00085 -0.00187 1.78247 A47 1.91649 0.00005 -0.00064 0.00150 0.00085 1.91734 A48 1.95378 0.00004 -0.00010 -0.00098 -0.00109 1.95269 A49 1.93077 0.00009 -0.00063 0.00192 0.00128 1.93205 A50 1.98949 0.00009 0.00193 -0.00109 0.00083 1.99032 A51 1.88753 -0.00001 0.00034 -0.00036 -0.00001 1.88752 A52 1.78666 -0.00014 -0.00207 0.00075 -0.00127 1.78540 A53 1.85979 -0.00006 -0.00160 0.00030 -0.00131 1.85849 A54 1.95275 0.00012 0.00109 -0.00004 0.00103 1.95378 A55 1.96739 -0.00007 -0.00146 -0.00087 -0.00232 1.96507 A56 1.95769 0.00011 0.00267 0.00024 0.00289 1.96059 A57 1.93281 0.00003 0.00093 -0.00031 0.00064 1.93344 A58 1.88192 0.00018 0.00104 0.00078 0.00182 1.88374 A59 1.93815 -0.00042 -0.01227 0.00961 -0.00266 1.93549 A60 1.90626 -0.00015 0.00324 -0.00397 -0.00073 1.90553 D1 0.96697 -0.00033 0.03855 -0.02964 0.00901 0.97598 D2 -0.89487 0.00079 0.04004 -0.01940 0.02056 -0.87431 D3 -3.10170 0.00023 0.03471 -0.01902 0.01567 -3.08603 D4 2.80281 -0.00011 -0.14992 0.16789 0.01806 2.82086 D5 -1.59156 0.00043 -0.15627 0.17741 0.02112 -1.57044 D6 0.60345 0.00059 -0.15104 0.17306 0.02196 0.62540 D7 -1.96002 0.00053 -0.10040 0.10286 0.00241 -1.95761 D8 2.48782 0.00016 -0.11033 0.10555 -0.00476 2.48306 D9 0.26222 -0.00007 -0.10281 0.09842 -0.00436 0.25786 D10 -2.98895 -0.00009 0.07220 -0.06681 0.00537 -2.98358 D11 -0.88733 0.00021 0.07580 -0.06139 0.01441 -0.87292 D12 1.19671 0.00020 0.07550 -0.06249 0.01302 1.20973 D13 1.01842 0.00000 0.01498 0.00751 0.02246 1.04088 D14 3.08473 -0.00002 0.01694 0.00901 0.02597 3.11070 D15 -1.05642 0.00003 0.01648 0.00792 0.02441 -1.03201 D16 -1.07273 0.00009 0.01179 0.00529 0.01705 -1.05569 D17 0.99358 0.00007 0.01376 0.00679 0.02056 1.01414 D18 3.13561 0.00012 0.01329 0.00571 0.01900 -3.12858 D19 3.10038 -0.00009 0.00959 0.00586 0.01543 3.11581 D20 -1.11649 -0.00011 0.01155 0.00736 0.01894 -1.09755 D21 1.02554 -0.00006 0.01109 0.00628 0.01738 1.04292 D22 2.06133 0.00011 -0.01391 0.00492 -0.00899 2.05233 D23 -0.06550 -0.00006 -0.01876 0.00312 -0.01562 -0.08112 D24 -2.12737 -0.00010 -0.01830 0.00423 -0.01407 -2.14144 D25 -1.68121 -0.00010 0.01000 -0.00436 0.00565 -1.67557 D26 2.53306 0.00007 0.01321 -0.00385 0.00936 2.54243 D27 0.41823 0.00000 0.01246 -0.00365 0.00882 0.42705 D28 0.41843 0.00004 0.01419 -0.00108 0.01311 0.43155 D29 -1.65047 0.00021 0.01740 -0.00057 0.01683 -1.63365 D30 2.51787 0.00014 0.01665 -0.00036 0.01629 2.53416 D31 2.45953 0.00004 0.01337 -0.00268 0.01071 2.47024 D32 0.39062 0.00021 0.01658 -0.00217 0.01442 0.40504 D33 -1.72422 0.00014 0.01583 -0.00196 0.01388 -1.71034 D34 -2.47226 0.00060 0.01826 -0.00243 0.01582 -2.45644 D35 -0.31935 -0.00005 0.01506 -0.00369 0.01135 -0.30800 D36 1.77329 0.00011 0.01739 -0.00511 0.01229 1.78558 D37 0.25441 -0.00028 -0.01379 -0.04605 -0.05980 0.19461 D38 -2.91079 -0.00007 -0.00296 -0.01452 -0.01749 -2.92828 D39 -1.80257 -0.00041 -0.01554 -0.04585 -0.06138 -1.86395 D40 1.31542 -0.00020 -0.00471 -0.01432 -0.01907 1.29634 D41 2.33582 -0.00010 -0.01335 -0.04454 -0.05787 2.27795 D42 -0.82938 0.00011 -0.00252 -0.01301 -0.01556 -0.84494 D43 0.56879 0.00006 -0.00532 0.00270 -0.00262 0.56617 D44 -1.48135 0.00007 -0.00377 0.00029 -0.00349 -1.48484 D45 2.70512 0.00002 -0.00371 0.00037 -0.00333 2.70179 D46 2.65542 0.00014 -0.00288 0.00315 0.00027 2.65569 D47 0.60528 0.00016 -0.00133 0.00074 -0.00060 0.60468 D48 -1.49143 0.00010 -0.00127 0.00082 -0.00044 -1.49188 D49 -1.52215 -0.00003 -0.00630 0.00334 -0.00296 -1.52511 D50 2.71089 -0.00001 -0.00475 0.00093 -0.00383 2.70707 D51 0.61418 -0.00007 -0.00468 0.00101 -0.00367 0.61051 D52 -3.13498 0.00000 0.00338 0.01242 0.01585 -3.11912 D53 -0.00840 0.00002 0.00628 0.01342 0.01972 0.01132 D54 0.03156 -0.00021 -0.00803 -0.02086 -0.02890 0.00266 D55 -3.12505 -0.00019 -0.00513 -0.01986 -0.02504 3.13309 D56 3.09556 0.00009 -0.00061 0.00120 0.00060 3.09616 D57 -0.03796 -0.00024 -0.00506 0.00045 -0.00461 -0.04257 D58 -0.06936 0.00029 0.01008 0.03233 0.04244 -0.02692 D59 3.08031 -0.00003 0.00562 0.03158 0.03723 3.11754 D60 0.01229 0.00007 0.00235 0.00134 0.00367 0.01596 D61 -3.13667 0.00002 0.00174 -0.00051 0.00122 -3.13545 D62 -3.11319 0.00006 -0.00072 0.00035 -0.00039 -3.11358 D63 0.02104 0.00001 -0.00133 -0.00150 -0.00284 0.01820 D64 -0.01930 -0.00000 0.00119 0.00683 0.00799 -0.01131 D65 -3.13244 0.00002 0.00088 0.00606 0.00692 -3.12553 D66 3.12975 0.00005 0.00181 0.00870 0.01049 3.14024 D67 0.01661 0.00007 0.00149 0.00793 0.00941 0.02602 D68 -0.02019 0.00011 0.00119 0.00553 0.00671 -0.01347 D69 3.09364 0.00010 0.00152 0.00628 0.00778 3.10142 D70 -0.39175 0.00022 0.00862 0.02763 0.03628 -0.35547 D71 -2.95652 0.00015 0.00491 0.00371 0.00858 -2.94794 D72 2.77644 0.00023 0.00830 0.02691 0.03524 2.81168 D73 0.21166 0.00016 0.00458 0.00298 0.00754 0.21920 D74 0.06215 -0.00025 -0.00656 -0.02412 -0.03065 0.03150 D75 -3.08818 0.00010 -0.00174 -0.02330 -0.02501 -3.11319 D76 -0.58674 0.00009 -0.00477 -0.00098 -0.00576 -0.59250 D77 1.40449 -0.00009 -0.00838 -0.00059 -0.00897 1.39551 D78 -2.68273 -0.00003 -0.00613 -0.00151 -0.00764 -2.69038 D79 1.45316 0.00004 -0.00634 0.00112 -0.00522 1.44795 D80 -2.83880 -0.00013 -0.00995 0.00151 -0.00843 -2.84723 D81 -0.64283 -0.00007 -0.00770 0.00060 -0.00710 -0.64994 D82 -2.69856 0.00016 -0.00498 0.00133 -0.00366 -2.70222 D83 -0.70734 -0.00001 -0.00859 0.00172 -0.00687 -0.71421 D84 1.48862 0.00005 -0.00633 0.00080 -0.00554 1.48308 D85 2.99294 -0.00027 -0.02061 -0.01590 -0.03649 2.95646 D86 1.04660 -0.00003 -0.01657 -0.01653 -0.03312 1.01348 D87 -1.16273 -0.00014 -0.01975 -0.01593 -0.03568 -1.19841 Item Value Threshold Converged? Maximum Force 0.001459 0.000450 NO RMS Force 0.000385 0.000300 NO Maximum Displacement 0.159516 0.001800 NO RMS Displacement 0.035800 0.001200 NO Predicted change in Energy=-1.229131D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.192107 0.249290 -0.125048 2 8 0 0.170956 0.224761 1.472385 3 6 0 1.384388 0.250947 2.252178 4 6 0 1.015099 -0.010273 3.705888 5 8 0 0.373505 -1.288686 3.830872 6 6 0 1.135828 -2.158365 4.654775 7 7 0 1.092782 -3.514218 4.085253 8 6 0 0.604026 -3.772158 2.845543 9 6 0 0.560987 -5.048238 2.371651 10 6 0 1.033490 -6.075534 3.251822 11 7 0 1.506624 -5.840530 4.462865 12 6 0 1.581772 -4.562243 4.937048 13 8 0 2.031278 -4.244074 6.033416 14 7 0 1.034886 -7.374764 2.830322 15 1 0 0.441425 -7.649121 2.062201 16 1 0 1.211114 -8.069030 3.543827 17 1 0 0.178114 -5.264316 1.381604 18 1 0 0.253062 -2.913022 2.287502 19 6 0 2.542399 -1.548237 4.716835 20 6 0 2.246587 -0.048154 4.629094 21 8 0 1.833911 0.501742 5.875805 22 1 0 2.537225 0.335190 6.523205 23 1 0 3.091332 0.521086 4.211658 24 1 0 3.130145 -1.878589 3.852098 25 1 0 3.074683 -1.844274 5.622866 26 1 0 0.697007 -2.222938 5.654288 27 1 0 0.313995 0.756416 4.050373 28 1 0 2.076076 -0.512761 1.881493 29 1 0 1.850565 1.237454 2.150506 30 8 0 1.125267 -1.030737 -0.454055 31 1 0 1.004167 -1.320613 -1.372966 32 8 0 1.165826 1.489357 -0.517048 33 1 0 0.637228 2.191818 -0.930828 34 8 0 -1.136652 0.291676 -0.760898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.597761 0.000000 3 C 2.659462 1.442630 0.000000 4 C 3.926928 2.399241 1.522460 0.000000 5 O 4.248244 2.809629 2.425826 1.435828 0.000000 6 C 5.434531 4.091195 3.411604 2.351438 1.419963 7 N 5.718553 4.653688 4.197818 3.525278 2.352672 8 C 5.016586 4.248350 4.140825 3.880845 2.681725 9 C 5.867997 5.363332 5.364106 5.231396 4.037166 10 C 7.219042 6.603338 6.414576 6.082261 4.866703 11 N 7.737106 6.893094 6.481372 5.899704 4.733145 12 C 7.120873 6.075336 5.514916 4.749453 3.660562 13 O 7.842165 6.650887 5.909437 4.937112 4.041501 14 N 8.220139 7.768086 7.655578 7.416383 6.203135 15 H 8.199458 7.900573 7.958414 7.834718 6.602117 16 H 9.148413 8.611607 8.421425 8.062769 6.837913 17 H 5.715772 5.489833 5.712366 5.805843 4.673621 18 H 3.977981 3.242968 3.360334 3.319408 2.243873 19 C 5.674399 4.392462 3.263831 2.391651 2.357202 20 C 5.187603 3.787815 2.546091 1.539579 2.384221 21 O 6.226515 4.715108 3.660006 2.375111 3.085477 22 H 7.050264 5.578728 4.424681 3.220789 3.816714 23 H 5.223638 4.014975 2.612699 2.202019 3.287378 24 H 5.383087 4.340958 3.184703 2.825845 2.819131 25 H 6.762453 5.471658 4.313768 3.358608 3.288812 26 H 6.306152 4.874041 4.262271 2.965355 2.074204 27 H 4.207870 2.636122 2.152846 1.094545 2.057708 28 H 2.855918 2.083456 1.095029 2.169466 2.702015 29 H 2.984141 2.075206 1.095835 2.161953 3.374421 30 O 1.617870 2.489610 3.005587 4.284695 4.358014 31 H 2.163640 3.343418 3.969387 5.245176 5.242012 32 O 1.624672 2.558674 3.041388 4.483838 5.220125 33 H 2.149611 3.140407 3.802204 5.146953 5.904003 34 O 1.473669 2.588796 3.928858 4.967231 5.085516 6 7 8 9 10 6 C 0.000000 7 N 1.471240 0.000000 8 C 2.482028 1.357312 0.000000 9 C 3.727528 2.360605 1.361913 0.000000 10 C 4.162086 2.694153 2.378033 1.432932 0.000000 11 N 3.705760 2.392819 2.776432 2.427989 1.321252 12 C 2.461133 1.436323 2.440208 2.803472 2.330375 13 O 2.655685 2.282280 3.524527 4.027028 3.476650 14 N 5.527173 4.059805 3.628311 2.418198 1.365893 15 H 6.111631 4.649132 3.958649 2.621955 2.059591 16 H 6.014635 4.588404 4.395368 3.304821 2.022584 17 H 4.612787 3.348011 2.133320 1.083271 2.210759 18 H 2.636809 2.073276 1.082913 2.158946 3.397125 19 C 1.534455 2.522968 3.493544 4.655737 4.991942 20 C 2.384835 3.693322 4.443790 5.739176 6.300618 21 O 3.009054 4.459068 5.381573 6.685934 7.126466 22 H 3.416542 4.779955 5.842325 7.079704 7.352588 23 H 3.346612 4.504871 5.146349 6.387930 6.976489 24 H 2.167918 2.623070 3.313614 4.340389 4.729761 25 H 2.189752 3.013453 4.187411 5.210994 5.262308 26 H 1.093507 2.070245 3.209015 4.333189 4.552753 27 H 3.088148 4.341203 4.695073 6.047571 6.915988 28 H 3.359044 3.851256 3.704052 4.806902 5.823163 29 H 4.279463 5.186123 5.208949 6.420424 7.440450 30 O 5.231807 5.174365 4.321392 4.944021 6.260345 31 H 6.087103 5.883189 4.895508 5.302240 6.633158 32 O 6.328865 6.798697 6.269464 7.172905 8.452778 33 H 7.097300 7.611008 7.059114 7.958052 9.273655 34 O 6.363677 6.552892 5.705359 6.419465 7.832803 11 12 13 14 15 11 N 0.000000 12 C 1.365472 0.000000 13 O 2.300123 1.226911 0.000000 14 N 2.289456 3.556354 4.588446 0.000000 15 H 3.188862 4.369663 5.467406 1.008701 0.000000 16 H 2.428614 3.791570 4.636918 1.011014 1.721616 17 H 3.404575 3.886431 5.110232 2.699414 2.493960 18 H 3.856673 3.391975 4.354954 4.562132 4.745195 19 C 4.422794 3.171046 3.043381 6.307134 6.977246 20 C 5.841815 4.573163 4.429923 7.640878 8.223275 21 O 6.505992 5.156431 4.752532 8.482497 9.105996 22 H 6.591408 5.235803 4.633091 8.679735 9.383078 23 H 6.560836 5.352121 5.210496 8.275356 8.854065 24 H 4.325025 3.282770 3.400173 5.970099 6.613017 25 H 4.446850 3.175923 2.648827 6.522683 7.301276 26 H 3.893834 2.601844 2.451328 5.884748 6.512440 27 H 6.716562 5.539096 5.646806 8.253744 8.638409 28 H 5.947511 5.096966 5.582398 7.005101 7.323413 29 H 7.454070 6.439997 6.719881 8.677430 8.998038 30 O 6.888806 6.460954 7.296141 7.144367 7.113521 31 H 7.398583 7.117448 8.028454 7.370299 7.222677 32 O 8.868084 8.157330 8.748132 9.476005 9.523080 33 H 9.714236 8.996748 9.584611 10.287073 10.287888 34 O 8.478122 7.963476 8.761935 8.739951 8.574175 16 17 18 19 20 16 H 0.000000 17 H 3.688999 0.000000 18 H 5.392646 2.520884 0.000000 19 C 6.757885 5.524750 3.606294 0.000000 20 C 8.159930 6.483296 4.202935 1.531487 0.000000 21 O 8.904164 7.495795 5.199578 2.459183 1.423719 22 H 9.014775 7.959644 5.805984 2.609655 1.954247 23 H 8.818804 7.068729 4.852963 2.199689 1.100855 24 H 6.488395 5.126498 3.434475 1.096516 2.175980 25 H 6.822234 6.170503 4.497602 1.091722 2.213453 26 H 6.236597 5.270205 3.465335 2.177042 2.860403 27 H 8.885376 6.587109 4.071388 3.274352 2.171902 28 H 7.785160 5.140956 3.041295 3.054314 2.791817 29 H 9.431908 6.757316 4.449408 3.850293 2.820110 30 O 8.094936 4.710619 3.438004 5.386481 5.297286 31 H 8.352173 4.880862 4.061890 6.285193 6.259990 32 O 10.385351 7.084670 5.299017 6.206083 5.478573 33 H 11.208786 7.819979 6.046869 7.036604 6.206468 34 O 9.692475 6.098194 4.636177 6.850274 6.372896 21 22 23 24 25 21 O 0.000000 22 H 0.970318 0.000000 23 H 2.085873 2.384291 0.000000 24 H 3.382541 3.519543 2.426773 0.000000 25 H 2.665949 2.418581 2.754399 1.771968 0.000000 26 H 2.960659 3.268858 3.917096 3.047396 2.407845 27 H 2.388976 3.351877 2.791951 3.861769 4.105815 28 H 4.128242 4.741009 2.743948 2.619128 4.094877 29 H 3.797288 4.517309 2.510186 3.773919 4.801333 30 O 6.551168 7.248555 5.295512 4.825075 6.433587 31 H 7.520248 8.212275 6.239883 5.668546 7.314569 32 O 6.503099 7.264847 5.196709 5.855856 7.242609 33 H 7.114679 7.913259 5.937940 6.757161 8.073545 34 O 7.274215 8.158273 6.531063 6.647957 7.940408 26 27 28 29 30 26 H 0.000000 27 H 3.405259 0.000000 28 H 4.365835 3.069165 0.000000 29 H 5.057815 2.490369 1.785070 0.000000 30 O 6.238317 4.913446 2.574320 3.529092 0.000000 31 H 7.091603 5.848332 3.520386 4.435646 0.971128 32 O 7.217084 4.703632 3.254233 2.765532 2.521207 33 H 7.928265 5.193960 4.158627 3.446392 3.293988 34 O 7.130231 5.046651 4.236858 4.277176 2.638030 31 32 33 34 31 H 0.000000 32 O 2.941880 0.000000 33 H 3.559116 0.971638 0.000000 34 O 2.749038 2.606780 2.605007 0.000000 Stoichiometry C9H14N3O7P Framework group C1[X(C9H14N3O7P)] Deg. of freedom 96 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 3.523800 -1.202487 -0.070181 2 8 0 2.606960 0.011067 -0.559598 3 6 0 2.033146 0.956084 0.367149 4 6 0 1.048803 1.828458 -0.399609 5 8 0 0.017370 1.016259 -0.981057 6 6 0 -1.254561 1.358143 -0.450395 7 7 0 -2.035110 0.126902 -0.252061 8 6 0 -1.484703 -1.110709 -0.339625 9 6 0 -2.253985 -2.222226 -0.173668 10 6 0 -3.648986 -2.005868 0.072211 11 7 0 -4.199964 -0.807805 0.154524 12 6 0 -3.433175 0.313882 0.019003 13 8 0 -3.848650 1.464857 0.108154 14 7 0 -4.472384 -3.078243 0.266357 15 1 0 -4.187470 -3.989475 -0.059155 16 1 0 -5.463571 -2.879066 0.261032 17 1 0 -1.823614 -3.214383 -0.235953 18 1 0 -0.424001 -1.142233 -0.555533 19 6 0 -0.972375 2.137065 0.841194 20 6 0 0.339611 2.852231 0.505509 21 8 0 0.139534 4.019608 -0.284540 22 1 0 -0.451448 4.613705 0.204649 23 1 0 0.930695 3.085608 1.404417 24 1 0 -0.830695 1.438198 1.674174 25 1 0 -1.792696 2.810160 1.097853 26 1 0 -1.813669 1.974153 -1.160104 27 1 0 1.570852 2.345988 -1.210569 28 1 0 1.529496 0.417495 1.176684 29 1 0 2.835730 1.570981 0.789777 30 8 0 2.544147 -1.940635 0.984769 31 1 0 2.840547 -2.849583 1.155207 32 8 0 4.631573 -0.528766 0.908847 33 1 0 5.505993 -0.587023 0.489233 34 8 0 4.087368 -2.028085 -1.152993 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4285005 0.1850673 0.1366854 Standard basis: 6-31G(d) (6D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 332 symmetry adapted basis functions of A symmetry. 332 basis functions, 640 primitive gaussians, 332 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1831.5426811661 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 332 RedAO= T EigKep= 1.17D-03 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-13362/484748/Gau-9705.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999998 -0.001442 0.000511 -0.000895 Ang= -0.20 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) = -1383.63466381 A.U. after 11 cycles NFock= 11 Conv=0.90D-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 0.000048643 -0.000191094 0.000518167 2 8 0.000534869 -0.001086332 -0.000647547 3 6 -0.000016608 0.000643846 0.000106856 4 6 -0.000294596 -0.000311594 -0.000289335 5 8 0.000415333 -0.000117945 0.000407484 6 6 -0.000182850 0.000754497 -0.000218761 7 7 0.000237184 -0.000278534 -0.000248092 8 6 -0.000039007 0.000004976 0.000171757 9 6 0.000021714 -0.000086261 -0.000053457 10 6 -0.000099332 0.000816033 -0.000125047 11 7 0.000135377 0.000018076 0.000187582 12 6 -0.000363418 -0.000080703 0.000071065 13 8 0.000179417 0.000110120 -0.000070676 14 7 0.000183423 -0.000611321 -0.000144722 15 1 -0.000179706 -0.000029965 -0.000154213 16 1 0.000024686 -0.000096734 0.000104937 17 1 -0.000018285 0.000007520 0.000020217 18 1 0.000009684 0.000046661 -0.000118113 19 6 0.000013136 -0.000202128 0.000297895 20 6 0.000147149 0.000200649 0.000244685 21 8 0.000052988 -0.000123283 -0.000391255 22 1 -0.000032293 -0.000071553 -0.000026298 23 1 -0.000040276 0.000062197 0.000047772 24 1 -0.000100864 0.000035437 -0.000083555 25 1 -0.000006820 -0.000035669 -0.000081123 26 1 -0.000143554 0.000050271 0.000019294 27 1 -0.000003400 0.000109057 -0.000117071 28 1 -0.000105848 -0.000243724 -0.000125514 29 1 0.000076265 0.000006629 0.000029981 30 8 -0.000443783 -0.000948988 0.001425533 31 1 0.000263497 0.000360719 -0.000102841 32 8 0.000026137 0.000642089 -0.000939907 33 1 -0.000072922 0.000395109 0.000539095 34 8 -0.000225941 0.000251941 -0.000254791 ------------------------------------------------------------------- Cartesian Forces: Max 0.001425533 RMS 0.000335219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001866319 RMS 0.000290981 Search for a local minimum. Step number 19 out of a maximum of 192 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 16 17 18 19 DE= -1.37D-04 DEPred=-1.23D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-01 DXNew= 3.0585D+00 5.6666D-01 Trust test= 1.11D+00 RLast= 1.89D-01 DXMaxT set to 1.82D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00056 0.00227 0.00389 0.00542 0.00663 Eigenvalues --- 0.00874 0.01273 0.01376 0.01559 0.01589 Eigenvalues --- 0.01769 0.02013 0.02017 0.02312 0.02513 Eigenvalues --- 0.02729 0.03078 0.03089 0.03194 0.03718 Eigenvalues --- 0.04454 0.05227 0.05397 0.05565 0.05637 Eigenvalues --- 0.05838 0.05921 0.06252 0.06798 0.07040 Eigenvalues --- 0.07223 0.07638 0.08269 0.09196 0.11281 Eigenvalues --- 0.12018 0.12968 0.13560 0.13899 0.15283 Eigenvalues --- 0.15346 0.15868 0.16000 0.16002 0.16038 Eigenvalues --- 0.16115 0.16261 0.16514 0.17071 0.18488 Eigenvalues --- 0.19692 0.21519 0.22003 0.22680 0.23045 Eigenvalues --- 0.23910 0.24803 0.24984 0.25079 0.25400 Eigenvalues --- 0.27826 0.29312 0.30148 0.30469 0.31472 Eigenvalues --- 0.34018 0.34077 0.34088 0.34178 0.34258 Eigenvalues --- 0.34376 0.34570 0.35253 0.35783 0.36657 Eigenvalues --- 0.37738 0.39372 0.40984 0.42182 0.43085 Eigenvalues --- 0.43819 0.45226 0.45356 0.45661 0.46815 Eigenvalues --- 0.47818 0.48206 0.49322 0.51166 0.51382 Eigenvalues --- 0.52637 0.52992 0.56957 0.62844 0.75594 Eigenvalues --- 0.90060 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-4.24013093D-04. 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=T Rises=F RFO-DIIS coefs: 0.17204 0.65587 0.22934 -2.00000 1.94274 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03436032 RMS(Int)= 0.00086349 Iteration 2 RMS(Cart)= 0.00107923 RMS(Int)= 0.00002499 Iteration 3 RMS(Cart)= 0.00000136 RMS(Int)= 0.00002498 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002498 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01933 -0.00118 -0.00143 0.00110 -0.00033 3.01900 R2 3.05733 0.00009 0.00331 -0.00501 -0.00171 3.05562 R3 3.07018 0.00086 -0.00153 0.00375 0.00222 3.07240 R4 2.78483 0.00032 0.00097 -0.00125 -0.00028 2.78455 R5 2.72617 -0.00039 -0.00063 0.00047 -0.00015 2.72602 R6 2.87703 -0.00053 -0.00042 -0.00013 -0.00054 2.87649 R7 2.06930 0.00015 0.00059 -0.00074 -0.00015 2.06915 R8 2.07083 0.00004 -0.00012 0.00031 0.00019 2.07102 R9 2.71332 -0.00040 -0.00083 0.00027 -0.00055 2.71278 R10 2.90938 0.00005 -0.00006 0.00025 0.00020 2.90959 R11 2.06839 0.00004 0.00006 0.00002 0.00009 2.06848 R12 2.68334 -0.00077 -0.00037 -0.00056 -0.00093 2.68241 R13 2.78024 0.00030 -0.00082 0.00181 0.00099 2.78123 R14 2.89970 -0.00013 0.00011 -0.00016 -0.00006 2.89964 R15 2.06643 0.00007 0.00008 0.00017 0.00025 2.06668 R16 2.56495 0.00003 -0.00143 0.00192 0.00048 2.56543 R17 2.71426 -0.00011 0.00207 -0.00272 -0.00064 2.71361 R18 2.57364 0.00002 0.00086 -0.00100 -0.00014 2.57350 R19 2.04641 0.00009 0.00018 -0.00018 -0.00000 2.04641 R20 2.70785 -0.00010 -0.00098 0.00084 -0.00015 2.70770 R21 2.04709 -0.00001 -0.00014 0.00015 0.00001 2.04709 R22 2.49681 0.00027 -0.00032 0.00078 0.00046 2.49726 R23 2.58116 0.00076 0.00256 -0.00221 0.00035 2.58152 R24 2.58037 0.00002 -0.00082 0.00099 0.00018 2.58055 R25 2.31853 0.00003 -0.00031 0.00044 0.00014 2.31866 R26 1.90617 0.00023 0.00078 -0.00064 0.00014 1.90630 R27 1.91054 0.00014 0.00053 -0.00047 0.00005 1.91059 R28 2.89409 0.00010 0.00056 -0.00037 0.00018 2.89427 R29 2.07211 0.00000 0.00038 -0.00049 -0.00011 2.07201 R30 2.06306 -0.00006 -0.00035 0.00023 -0.00012 2.06293 R31 2.69044 -0.00045 -0.00044 -0.00006 -0.00050 2.68994 R32 2.08031 -0.00002 0.00013 -0.00016 -0.00004 2.08028 R33 1.83363 -0.00003 -0.00013 0.00011 -0.00002 1.83361 R34 1.83517 -0.00004 -0.00024 0.00042 0.00018 1.83534 R35 1.83613 0.00010 -0.00063 0.00111 0.00049 1.83662 A1 1.77094 -0.00187 0.00127 -0.00653 -0.00531 1.76563 A2 1.83473 0.00018 -0.01004 0.01693 0.00686 1.84159 A3 2.00412 0.00059 0.00781 -0.01190 -0.00413 1.99999 A4 1.78149 0.00134 0.01010 -0.01394 -0.00389 1.77759 A5 2.04326 0.00043 -0.01124 0.01995 0.00870 2.05196 A6 1.99801 -0.00071 0.00218 -0.00448 -0.00232 1.99569 A7 2.12823 -0.00054 -0.00247 0.00296 0.00049 2.12872 A8 1.88493 -0.00056 -0.00183 0.00128 -0.00054 1.88438 A9 1.91311 -0.00007 0.00070 -0.00345 -0.00275 1.91036 A10 1.90076 0.00037 0.00055 0.00172 0.00228 1.90304 A11 1.93562 0.00004 -0.00343 0.00461 0.00119 1.93681 A12 1.92435 0.00022 0.00382 -0.00443 -0.00060 1.92376 A13 1.90470 -0.00000 0.00021 0.00021 0.00043 1.90512 A14 1.92226 -0.00027 -0.00247 0.00224 -0.00024 1.92201 A15 1.96359 0.00009 -0.00049 0.00029 -0.00021 1.96338 A16 1.91315 0.00004 0.00135 -0.00109 0.00027 1.91342 A17 1.85805 0.00007 0.00037 -0.00087 -0.00044 1.85761 A18 1.88604 0.00005 0.00094 -0.00078 0.00014 1.88618 A19 1.91864 0.00002 0.00031 0.00018 0.00048 1.91912 A20 1.93471 0.00011 0.00042 -0.00001 0.00051 1.93521 A21 1.90087 -0.00021 -0.00106 0.00035 -0.00073 1.90014 A22 1.84633 0.00014 -0.00013 0.00027 0.00017 1.84650 A23 1.92952 -0.00003 0.00003 -0.00040 -0.00037 1.92915 A24 1.99206 -0.00009 0.00153 -0.00204 -0.00052 1.99154 A25 1.86259 0.00016 -0.00137 0.00261 0.00126 1.86385 A26 1.93303 0.00002 0.00096 -0.00084 0.00013 1.93316 A27 2.14032 -0.00016 0.00036 -0.00088 -0.00042 2.13990 A28 2.01851 0.00013 0.00077 -0.00077 0.00010 2.01861 A29 2.12420 0.00004 -0.00105 0.00105 0.00014 2.12434 A30 2.10279 0.00005 0.00065 -0.00065 0.00001 2.10280 A31 2.02261 0.00004 0.00344 -0.00433 -0.00090 2.02171 A32 2.15772 -0.00009 -0.00410 0.00500 0.00089 2.15862 A33 2.03486 -0.00005 -0.00026 0.00016 -0.00008 2.03477 A34 2.11307 0.00002 0.00077 -0.00102 -0.00026 2.11281 A35 2.13522 0.00003 -0.00050 0.00085 0.00034 2.13556 A36 2.15745 0.00001 -0.00013 0.00023 0.00013 2.15758 A37 2.08601 0.00003 0.00009 0.00001 0.00008 2.08609 A38 2.03943 -0.00004 0.00002 -0.00021 -0.00020 2.03923 A39 2.09962 -0.00003 0.00039 -0.00060 -0.00015 2.09946 A40 2.04698 -0.00002 -0.00055 0.00064 0.00013 2.04711 A41 2.05494 -0.00009 -0.00077 0.00057 -0.00022 2.05472 A42 2.18126 0.00011 0.00131 -0.00120 0.00009 2.18135 A43 2.08645 -0.00006 -0.00350 0.00404 0.00062 2.08707 A44 2.02148 0.00001 -0.00377 0.00470 0.00101 2.02249 A45 2.04113 0.00002 -0.00404 0.00511 0.00117 2.04230 A46 1.78247 -0.00006 0.00068 -0.00091 -0.00020 1.78227 A47 1.91734 -0.00006 -0.00131 0.00079 -0.00052 1.91682 A48 1.95269 0.00006 0.00090 -0.00062 0.00027 1.95295 A49 1.93205 -0.00007 -0.00166 0.00141 -0.00026 1.93179 A50 1.99032 0.00012 0.00094 -0.00042 0.00051 1.99083 A51 1.88752 0.00001 0.00034 -0.00020 0.00014 1.88766 A52 1.78540 -0.00022 -0.00064 0.00016 -0.00044 1.78496 A53 1.85849 -0.00003 -0.00024 0.00013 -0.00012 1.85837 A54 1.95378 0.00012 0.00003 0.00003 0.00005 1.95383 A55 1.96507 0.00013 0.00079 -0.00076 0.00003 1.96510 A56 1.96059 0.00002 -0.00025 0.00054 0.00028 1.96086 A57 1.93344 -0.00003 0.00024 -0.00012 0.00013 1.93358 A58 1.88374 -0.00006 -0.00073 0.00074 0.00001 1.88375 A59 1.93549 -0.00019 -0.00753 0.01274 0.00522 1.94071 A60 1.90553 0.00019 0.00316 -0.00330 -0.00014 1.90539 D1 0.97598 0.00053 0.02291 -0.03664 -0.01368 0.96230 D2 -0.87431 -0.00033 0.01471 -0.02431 -0.00965 -0.88395 D3 -3.08603 0.00006 0.01443 -0.02357 -0.00914 -3.09517 D4 2.82086 0.00010 -0.13341 0.22258 0.08920 2.91006 D5 -1.57044 0.00013 -0.14082 0.23467 0.09383 -1.47660 D6 0.62540 0.00053 -0.13730 0.23057 0.09327 0.71867 D7 -1.95761 -0.00026 -0.07833 0.14457 0.06624 -1.89138 D8 2.48306 0.00125 -0.08003 0.15132 0.07126 2.55432 D9 0.25786 0.00015 -0.07463 0.13922 0.06461 0.32246 D10 -2.98358 0.00025 0.05291 -0.08540 -0.03250 -3.01608 D11 -0.87292 -0.00008 0.04804 -0.08105 -0.03301 -0.90593 D12 1.20973 0.00010 0.04904 -0.08181 -0.03276 1.17697 D13 1.04088 -0.00029 -0.00782 -0.00099 -0.00882 1.03206 D14 3.11070 -0.00033 -0.00930 -0.00039 -0.00968 3.10102 D15 -1.03201 -0.00021 -0.00829 -0.00073 -0.00902 -1.04102 D16 -1.05569 0.00012 -0.00549 -0.00032 -0.00582 -1.06150 D17 1.01414 0.00008 -0.00697 0.00028 -0.00668 1.00746 D18 -3.12858 0.00020 -0.00596 -0.00006 -0.00601 -3.13459 D19 3.11581 -0.00005 -0.00605 -0.00068 -0.00674 3.10907 D20 -1.09755 -0.00009 -0.00753 -0.00008 -0.00760 -1.10515 D21 1.04292 0.00003 -0.00651 -0.00042 -0.00693 1.03599 D22 2.05233 -0.00007 -0.00368 -0.00009 -0.00376 2.04857 D23 -0.08112 -0.00006 -0.00189 -0.00121 -0.00309 -0.08422 D24 -2.14144 -0.00015 -0.00292 -0.00057 -0.00349 -2.14493 D25 -1.67557 0.00022 0.00345 -0.00030 0.00315 -1.67242 D26 2.54243 0.00019 0.00295 0.00042 0.00337 2.54579 D27 0.42705 0.00017 0.00279 0.00045 0.00325 0.43029 D28 0.43155 -0.00002 0.00037 0.00206 0.00244 0.43398 D29 -1.63365 -0.00005 -0.00013 0.00278 0.00265 -1.63100 D30 2.53416 -0.00007 -0.00029 0.00281 0.00253 2.53669 D31 2.47024 0.00009 0.00184 0.00075 0.00260 2.47284 D32 0.40504 0.00006 0.00134 0.00147 0.00282 0.40786 D33 -1.71034 0.00004 0.00118 0.00151 0.00270 -1.70764 D34 -2.45644 0.00018 0.00130 0.00199 0.00329 -2.45315 D35 -0.30800 0.00004 0.00248 -0.00010 0.00236 -0.30564 D36 1.78558 0.00012 0.00357 -0.00116 0.00242 1.78800 D37 0.19461 -0.00002 0.03942 -0.05626 -0.01683 0.17778 D38 -2.92828 -0.00002 0.01222 -0.02019 -0.00794 -2.93623 D39 -1.86395 0.00000 0.03937 -0.05556 -0.01621 -1.88016 D40 1.29634 0.00000 0.01217 -0.01949 -0.00733 1.28901 D41 2.27795 -0.00008 0.03813 -0.05508 -0.01696 2.26100 D42 -0.84494 -0.00008 0.01092 -0.01901 -0.00808 -0.85301 D43 0.56617 -0.00003 -0.00200 0.00127 -0.00073 0.56544 D44 -1.48484 0.00012 0.00012 -0.00022 -0.00010 -1.48494 D45 2.70179 0.00010 -0.00000 -0.00010 -0.00010 2.70169 D46 2.65569 -0.00024 -0.00252 0.00069 -0.00182 2.65387 D47 0.60468 -0.00010 -0.00040 -0.00080 -0.00120 0.60348 D48 -1.49188 -0.00011 -0.00052 -0.00068 -0.00120 -1.49307 D49 -1.52511 -0.00009 -0.00249 0.00204 -0.00045 -1.52556 D50 2.70707 0.00006 -0.00038 0.00056 0.00017 2.70724 D51 0.61051 0.00004 -0.00050 0.00067 0.00018 0.61069 D52 -3.11912 -0.00002 -0.01081 0.01399 0.00316 -3.11596 D53 0.01132 0.00001 -0.01178 0.01553 0.00374 0.01505 D54 0.00266 -0.00002 0.01799 -0.02425 -0.00626 -0.00360 D55 3.13309 0.00001 0.01702 -0.02271 -0.00568 3.12742 D56 3.09616 0.00006 -0.00097 0.00185 0.00088 3.09704 D57 -0.04257 -0.00013 -0.00027 -0.00043 -0.00070 -0.04326 D58 -0.02692 0.00006 -0.02788 0.03757 0.00968 -0.01724 D59 3.11754 -0.00013 -0.02718 0.03530 0.00811 3.12564 D60 0.01596 -0.00002 -0.00119 0.00135 0.00016 0.01613 D61 -3.13545 -0.00000 0.00041 -0.00047 -0.00006 -3.13551 D62 -3.11358 -0.00005 -0.00020 -0.00025 -0.00045 -3.11403 D63 0.01820 -0.00004 0.00139 -0.00207 -0.00067 0.01752 D64 -0.01131 0.00002 -0.00577 0.00832 0.00256 -0.00875 D65 -3.12553 0.00001 -0.00514 0.00697 0.00183 -3.12370 D66 3.14024 0.00000 -0.00739 0.01017 0.00279 -3.14016 D67 0.02602 -0.00000 -0.00677 0.00882 0.00206 0.02808 D68 -0.01347 0.00002 -0.00485 0.00595 0.00110 -0.01237 D69 3.10142 0.00003 -0.00546 0.00727 0.00182 3.10324 D70 -0.35547 -0.00003 -0.02460 0.03098 0.00636 -0.34910 D71 -2.94794 0.00001 -0.00281 0.00353 0.00074 -2.94721 D72 2.81168 -0.00004 -0.02401 0.02971 0.00568 2.81736 D73 0.21920 0.00000 -0.00223 0.00226 0.00005 0.21926 D74 0.03150 -0.00006 0.02080 -0.02773 -0.00693 0.02457 D75 -3.11319 0.00014 0.02004 -0.02527 -0.00523 -3.11842 D76 -0.59250 0.00013 0.00098 -0.00195 -0.00097 -0.59347 D77 1.39551 0.00003 0.00069 -0.00202 -0.00134 1.39418 D78 -2.69038 0.00011 0.00145 -0.00235 -0.00091 -2.69128 D79 1.44795 -0.00001 -0.00089 -0.00091 -0.00179 1.44615 D80 -2.84723 -0.00011 -0.00118 -0.00098 -0.00216 -2.84939 D81 -0.64994 -0.00003 -0.00042 -0.00131 -0.00173 -0.65166 D82 -2.70222 0.00004 -0.00103 -0.00040 -0.00143 -2.70365 D83 -0.71421 -0.00006 -0.00132 -0.00047 -0.00180 -0.71601 D84 1.48308 0.00002 -0.00056 -0.00080 -0.00137 1.48172 D85 2.95646 -0.00015 0.01430 -0.02032 -0.00601 2.95045 D86 1.01348 0.00007 0.01481 -0.02023 -0.00544 1.00804 D87 -1.19841 -0.00004 0.01433 -0.02026 -0.00594 -1.20434 Item Value Threshold Converged? Maximum Force 0.001866 0.000450 NO RMS Force 0.000291 0.000300 YES Maximum Displacement 0.244721 0.001800 NO RMS Displacement 0.034248 0.001200 NO Predicted change in Energy=-1.391213D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.196376 0.246385 -0.136142 2 8 0 0.175918 0.192389 1.460402 3 6 0 1.387933 0.234121 2.241569 4 6 0 1.017614 -0.016344 3.696608 5 8 0 0.374095 -1.292634 3.829805 6 6 0 1.136303 -2.159797 4.655615 7 7 0 1.091768 -3.517485 4.089233 8 6 0 0.584218 -3.780157 2.857817 9 6 0 0.537181 -5.057562 2.388109 10 6 0 1.026006 -6.081087 3.263621 11 7 0 1.514812 -5.841858 4.467857 12 6 0 1.589858 -4.562358 4.939051 13 8 0 2.048133 -4.240508 6.030785 14 7 0 1.026358 -7.381437 2.844974 15 1 0 0.427323 -7.659217 2.082335 16 1 0 1.214610 -8.074209 3.556899 17 1 0 0.139295 -5.277085 1.404757 18 1 0 0.222986 -2.922830 2.303560 19 6 0 2.543554 -1.550960 4.714050 20 6 0 2.248987 -0.050902 4.620277 21 8 0 1.836178 0.504138 5.864359 22 1 0 2.536830 0.335216 6.514011 23 1 0 3.094076 0.516207 4.200694 24 1 0 3.129585 -1.885324 3.849762 25 1 0 3.076651 -1.844141 5.620454 26 1 0 0.698196 -2.220221 5.655845 27 1 0 0.317680 0.753852 4.035752 28 1 0 2.083160 -0.529272 1.877149 29 1 0 1.849466 1.222166 2.132793 30 8 0 1.178172 -0.991886 -0.478696 31 1 0 1.133668 -1.225164 -1.420435 32 8 0 1.126286 1.524746 -0.516185 33 1 0 0.563413 2.236797 -0.863661 34 8 0 -1.135480 0.255283 -0.766496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.597588 0.000000 3 C 2.659599 1.442548 0.000000 4 C 3.928541 2.398467 1.522173 0.000000 5 O 4.257805 2.803326 2.425147 1.435539 0.000000 6 C 5.443722 4.082219 3.409073 2.351206 1.419471 7 N 5.729070 4.638179 4.192389 3.523867 2.352089 8 C 5.032620 4.230911 4.140066 3.880424 2.678934 9 C 5.883863 5.343514 5.361637 5.230379 4.034820 10 C 7.230739 6.582610 6.407607 6.080185 4.865680 11 N 7.746082 6.873832 6.472246 5.897342 4.733264 12 C 7.129053 6.058701 5.506668 4.747354 3.660547 13 O 7.848070 6.636578 5.900536 4.934968 4.041866 14 N 8.231622 7.746169 7.647977 7.414172 6.202328 15 H 8.214227 7.880211 7.953169 7.833762 6.602262 16 H 9.160112 8.591323 8.413589 8.061483 6.838912 17 H 5.734662 5.469880 5.712507 5.805120 4.670315 18 H 3.999598 3.227650 3.365603 3.319590 2.238258 19 C 5.680146 4.385339 3.261156 2.391386 2.356942 20 C 5.188942 3.787033 2.545762 1.539687 2.383687 21 O 6.225866 4.716831 3.660388 2.374888 3.083096 22 H 7.050543 5.579720 4.425376 3.220151 3.812123 23 H 5.222798 4.016181 2.613172 2.202137 3.287516 24 H 5.388444 4.330137 3.179887 2.824352 2.818582 25 H 6.767916 5.465140 4.311358 3.358818 3.288525 26 H 6.315306 4.867772 4.261081 2.966093 2.073616 27 H 4.204395 2.639653 2.152825 1.094590 2.057596 28 H 2.866171 2.081357 1.094948 2.170004 2.704901 29 H 2.972023 2.076852 1.095937 2.161343 3.373542 30 O 1.616967 2.483368 2.991142 4.290760 4.393195 31 H 2.166421 3.350516 3.950245 5.259168 5.305329 32 O 1.625845 2.566178 3.056040 4.487137 5.233646 33 H 2.150753 3.119459 3.785895 5.106761 5.875487 34 O 1.473522 2.585110 3.926387 4.962751 5.079453 6 7 8 9 10 6 C 0.000000 7 N 1.471764 0.000000 8 C 2.482427 1.357568 0.000000 9 C 3.727945 2.360769 1.361837 0.000000 10 C 4.162491 2.694071 2.377842 1.432855 0.000000 11 N 3.706224 2.392704 2.776481 2.428217 1.321494 12 C 2.461371 1.435982 2.440222 2.803687 2.330565 13 O 2.655538 2.281889 3.524584 4.027361 3.477020 14 N 5.527752 4.059875 3.628343 2.418350 1.366081 15 H 6.112941 4.650061 3.958925 2.621865 2.060182 16 H 6.016110 4.589358 4.396020 3.305320 2.023393 17 H 4.612980 3.348106 2.133104 1.083275 2.210894 18 H 2.636006 2.072927 1.082912 2.159385 3.397226 19 C 1.534422 2.522954 3.500560 4.661737 4.992869 20 C 2.384691 3.693015 4.448041 5.742778 6.300741 21 O 3.007895 4.458550 5.381624 6.686121 7.126388 22 H 3.411774 4.776092 5.840954 7.078398 7.349597 23 H 3.346763 4.504701 5.153780 6.394535 6.977056 24 H 2.167465 2.621830 3.324641 4.349722 4.730014 25 H 2.189864 3.014047 4.194347 5.217570 5.264173 26 H 1.093641 2.071730 3.205519 4.330650 4.553733 27 H 3.089292 4.341243 4.692101 6.044455 6.914789 28 H 3.357830 3.847803 3.711710 4.812124 5.819152 29 H 4.279124 5.183248 5.210542 6.420456 7.436018 30 O 5.265635 5.220354 4.388571 5.015891 6.318865 31 H 6.147514 5.967657 5.013315 5.435814 6.747737 32 O 6.350077 6.828994 6.310288 7.218639 8.493862 33 H 7.079594 7.610656 7.074855 7.986386 9.297077 34 O 6.355541 6.540071 5.690149 6.401223 7.814311 11 12 13 14 15 11 N 0.000000 12 C 1.365568 0.000000 13 O 2.300325 1.226982 0.000000 14 N 2.289682 3.556670 4.588992 0.000000 15 H 3.190007 4.370681 5.468533 1.008773 0.000000 16 H 2.429683 3.792658 4.638118 1.011043 1.722317 17 H 3.404938 3.886670 5.110605 2.699890 2.493316 18 H 3.856646 3.391490 4.354266 4.562643 4.745951 19 C 4.419358 3.166809 3.035276 6.307915 6.979624 20 C 5.839299 4.570482 4.425232 7.640895 8.224723 21 O 6.505778 5.156185 4.752293 8.482617 9.106532 22 H 6.586919 5.231012 4.627049 8.676987 9.380870 23 H 6.556710 5.347865 5.202842 8.275640 8.856442 24 H 4.317834 3.274724 3.387225 5.969960 6.615425 25 H 4.444048 3.172313 2.639848 6.524465 7.304268 26 H 3.898004 2.606619 2.458551 5.886157 6.513527 27 H 6.717383 5.540440 5.649625 8.252461 8.637568 28 H 5.937875 5.087669 5.570206 7.000406 7.322568 29 H 7.447480 6.434532 6.713763 8.672180 8.994665 30 O 6.935701 6.501518 7.326917 7.203902 7.181640 31 H 7.492070 7.196390 8.090069 7.490323 7.359711 32 O 8.902724 8.187023 8.772159 9.519847 9.570059 33 H 9.725992 8.997420 9.575660 10.318853 10.326107 34 O 8.461539 7.949239 8.749318 8.719849 8.555554 16 17 18 19 20 16 H 0.000000 17 H 3.689434 0.000000 18 H 5.393596 2.521382 0.000000 19 C 6.757061 5.533163 3.616286 0.000000 20 C 8.159300 6.488710 4.209493 1.531581 0.000000 21 O 8.904985 7.495999 5.198633 2.459069 1.423454 22 H 9.011727 7.959308 5.804880 2.607215 1.954014 23 H 8.817149 7.078858 4.865106 2.199952 1.100835 24 H 6.484998 5.140421 3.451880 1.096460 2.175833 25 H 6.821965 6.179423 4.506524 1.091658 2.213841 26 H 6.240308 5.265790 3.457933 2.177208 2.860646 27 H 8.886420 6.582261 4.065397 3.275174 2.172382 28 H 7.778304 5.152037 3.061241 3.050216 2.789460 29 H 9.426225 6.759807 4.455962 3.851607 2.822746 30 O 8.151482 4.794746 3.518789 5.398281 5.294489 31 H 8.466984 5.038705 4.192798 6.302843 6.254041 32 O 10.427740 7.136461 5.343019 6.230889 5.488749 33 H 11.237538 7.860281 6.063739 7.027014 6.176431 34 O 9.674457 6.078363 4.622887 6.843552 6.369120 21 22 23 24 25 21 O 0.000000 22 H 0.970307 0.000000 23 H 2.085721 2.386361 0.000000 24 H 3.382459 3.518577 2.427296 0.000000 25 H 2.666960 2.416495 2.754499 1.771962 0.000000 26 H 2.959832 3.263017 3.917364 3.047252 2.408265 27 H 2.389979 3.352857 2.791425 3.860913 4.107648 28 H 4.126352 4.738529 2.741139 2.612486 4.090018 29 H 3.800043 4.522635 2.514686 3.774014 4.803333 30 O 6.550221 7.246041 5.276526 4.831334 6.444393 31 H 7.520121 8.207258 6.202634 5.674017 7.330241 32 O 6.500533 7.268307 5.209444 5.890949 7.267164 33 H 7.063165 7.870225 5.917126 6.767088 8.063137 34 O 7.270552 8.154633 6.529181 6.639489 7.933648 26 27 28 29 30 26 H 0.000000 27 H 3.408021 0.000000 28 H 4.365315 3.069674 0.000000 29 H 5.058393 2.487356 1.785358 0.000000 30 O 6.274693 4.916125 2.565739 3.488916 0.000000 31 H 7.159156 5.861085 3.501408 4.373468 0.971222 32 O 7.232012 4.687030 3.295853 2.762541 2.517446 33 H 7.898553 5.124818 4.180049 3.414988 3.309157 34 O 7.122988 5.042007 4.238400 4.272077 2.644097 31 32 33 34 31 H 0.000000 32 O 2.894776 0.000000 33 H 3.552515 0.971896 0.000000 34 O 2.787184 2.605720 2.611910 0.000000 Stoichiometry C9H14N3O7P Framework group C1[X(C9H14N3O7P)] Deg. of freedom 96 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 3.529421 -1.203710 -0.066992 2 8 0 2.586359 -0.010159 -0.555209 3 6 0 2.024561 0.945698 0.367648 4 6 0 1.045869 1.821760 -0.401564 5 8 0 0.012156 1.013687 -0.983997 6 6 0 -1.258512 1.357698 -0.453002 7 7 0 -2.039939 0.126665 -0.252957 8 6 0 -1.493897 -1.111743 -0.358669 9 6 0 -2.264143 -2.222694 -0.194017 10 6 0 -3.655483 -2.004906 0.070213 11 7 0 -4.202897 -0.806055 0.167375 12 6 0 -3.435356 0.314872 0.028883 13 8 0 -3.847974 1.466340 0.125590 14 7 0 -4.479321 -3.076838 0.266246 15 1 0 -4.198665 -3.987629 -0.064382 16 1 0 -5.470245 -2.876286 0.273818 17 1 0 -1.837009 -3.215238 -0.270816 18 1 0 -0.435776 -1.143042 -0.586916 19 6 0 -0.974678 2.136621 0.838187 20 6 0 0.338922 2.848724 0.501879 21 8 0 0.141548 4.014903 -0.290137 22 1 0 -0.452478 4.608839 0.195527 23 1 0 0.930429 3.082255 1.400445 24 1 0 -0.833971 1.437424 1.670983 25 1 0 -1.793637 2.811183 1.095069 26 1 0 -1.816753 1.974378 -1.163018 27 1 0 1.571622 2.336484 -1.211978 28 1 0 1.519230 0.414137 1.180664 29 1 0 2.832688 1.556934 0.785258 30 8 0 2.587987 -1.914115 1.039177 31 1 0 2.935313 -2.786343 1.287885 32 8 0 4.667684 -0.506709 0.861404 33 1 0 5.516308 -0.517277 0.387792 34 8 0 4.062619 -2.046792 -1.151509 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4291793 0.1844002 0.1364652 Standard basis: 6-31G(d) (6D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 332 symmetry adapted basis functions of A symmetry. 332 basis functions, 640 primitive gaussians, 332 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1830.9580406022 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 332 RedAO= T EigKep= 1.17D-03 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-13362/484748/Gau-9705.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 0.001183 -0.000757 -0.000202 Ang= 0.16 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) = -1383.63480510 A.U. after 11 cycles NFock= 11 Conv=0.43D-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 0.000069224 0.000132557 0.000417158 2 8 0.000427264 -0.000720786 -0.000292680 3 6 -0.000014797 0.000463569 -0.000058478 4 6 -0.000161131 -0.000257429 -0.000157011 5 8 0.000199888 0.000003022 0.000483268 6 6 -0.000075981 0.000495327 -0.000241999 7 7 -0.000034117 -0.000198016 -0.000224723 8 6 0.000104283 0.000143122 0.000327536 9 6 0.000000321 -0.000085371 -0.000088019 10 6 -0.000055014 0.000510298 0.000003347 11 7 -0.000005788 0.000052057 0.000113393 12 6 -0.000178821 -0.000155690 -0.000044204 13 8 0.000165710 0.000056423 -0.000015057 14 7 0.000189009 -0.000359022 -0.000140585 15 1 -0.000145835 -0.000020319 -0.000037095 16 1 0.000010576 -0.000035992 0.000049235 17 1 0.000005302 -0.000000936 0.000016225 18 1 0.000000248 -0.000016219 -0.000165497 19 6 -0.000008896 -0.000115612 0.000248591 20 6 0.000039762 0.000116916 0.000077195 21 8 0.000030125 -0.000081804 -0.000229105 22 1 -0.000018679 -0.000046268 -0.000019089 23 1 -0.000008530 0.000059389 0.000030503 24 1 -0.000049314 0.000020113 -0.000063006 25 1 -0.000000227 -0.000020847 -0.000080337 26 1 -0.000124180 -0.000032104 -0.000016807 27 1 -0.000003507 0.000046959 -0.000090409 28 1 -0.000008479 -0.000163581 -0.000051001 29 1 0.000030248 0.000003221 -0.000045438 30 8 -0.000336265 -0.000686282 0.000812721 31 1 0.000233550 0.000298029 -0.000027797 32 8 -0.000165035 0.000295848 -0.000596853 33 1 0.000037594 0.000171324 0.000351170 34 8 -0.000148507 0.000128105 -0.000245153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000812721 RMS 0.000223697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001174882 RMS 0.000181416 Search for a local minimum. Step number 20 out of a maximum of 192 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 17 18 19 20 DE= -1.41D-04 DEPred=-1.39D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.13D-01 DXNew= 3.0585D+00 6.3755D-01 Trust test= 1.02D+00 RLast= 2.13D-01 DXMaxT set to 1.82D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00079 0.00234 0.00390 0.00505 0.00603 Eigenvalues --- 0.00847 0.01289 0.01384 0.01557 0.01582 Eigenvalues --- 0.01767 0.02016 0.02025 0.02311 0.02516 Eigenvalues --- 0.02728 0.02974 0.03081 0.03195 0.03713 Eigenvalues --- 0.04452 0.05229 0.05399 0.05558 0.05636 Eigenvalues --- 0.05837 0.05894 0.06229 0.06796 0.06960 Eigenvalues --- 0.07203 0.07632 0.08249 0.09154 0.11266 Eigenvalues --- 0.12016 0.12988 0.13508 0.13890 0.15084 Eigenvalues --- 0.15387 0.15866 0.15997 0.16001 0.16038 Eigenvalues --- 0.16061 0.16306 0.16530 0.17073 0.18483 Eigenvalues --- 0.19594 0.21495 0.22015 0.22682 0.23057 Eigenvalues --- 0.23599 0.24813 0.24975 0.25070 0.25393 Eigenvalues --- 0.27597 0.29311 0.30115 0.30424 0.31405 Eigenvalues --- 0.34021 0.34076 0.34087 0.34177 0.34258 Eigenvalues --- 0.34379 0.34571 0.35236 0.35783 0.36562 Eigenvalues --- 0.36693 0.39184 0.40957 0.42092 0.42949 Eigenvalues --- 0.43775 0.45224 0.45351 0.45582 0.46114 Eigenvalues --- 0.47698 0.48233 0.49170 0.50270 0.51223 Eigenvalues --- 0.51976 0.52968 0.56944 0.62813 0.75471 Eigenvalues --- 0.90064 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-2.32513187D-04. 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=T Rises=F RFO-DIIS coefs: 0.07255 0.03510 0.74767 0.15797 -2.00000 RFO-DIIS coefs: 1.98672 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03268037 RMS(Int)= 0.00018725 Iteration 2 RMS(Cart)= 0.00035452 RMS(Int)= 0.00003874 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00003874 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01900 -0.00070 -0.00134 -0.00099 -0.00232 3.01668 R2 3.05562 0.00007 0.00543 -0.00287 0.00256 3.05818 R3 3.07240 0.00035 -0.00374 0.00450 0.00076 3.07316 R4 2.78455 0.00024 0.00131 -0.00118 0.00013 2.78468 R5 2.72602 -0.00032 -0.00048 0.00005 -0.00044 2.72558 R6 2.87649 -0.00023 0.00008 0.00010 0.00018 2.87667 R7 2.06915 0.00013 0.00077 -0.00050 0.00026 2.06942 R8 2.07102 0.00002 -0.00034 0.00022 -0.00011 2.07091 R9 2.71278 -0.00027 -0.00037 -0.00086 -0.00123 2.71155 R10 2.90959 -0.00002 -0.00026 -0.00012 -0.00037 2.90922 R11 2.06848 0.00001 -0.00001 0.00000 -0.00001 2.06846 R12 2.68241 -0.00053 0.00037 -0.00255 -0.00218 2.68024 R13 2.78123 0.00018 -0.00165 0.00376 0.00211 2.78334 R14 2.89964 -0.00007 0.00017 0.00008 0.00025 2.89989 R15 2.06668 0.00004 -0.00017 0.00013 -0.00003 2.06665 R16 2.56543 -0.00011 -0.00197 0.00144 -0.00053 2.56490 R17 2.71361 -0.00000 0.00273 -0.00299 -0.00025 2.71336 R18 2.57350 0.00005 0.00105 -0.00066 0.00038 2.57388 R19 2.04641 0.00007 0.00019 -0.00009 0.00010 2.04650 R20 2.70770 -0.00008 -0.00090 0.00030 -0.00061 2.70710 R21 2.04709 -0.00002 -0.00015 0.00010 -0.00005 2.04705 R22 2.49726 0.00007 -0.00075 0.00102 0.00027 2.49754 R23 2.58152 0.00044 0.00242 -0.00123 0.00120 2.58272 R24 2.58055 -0.00008 -0.00100 0.00084 -0.00014 2.58041 R25 2.31866 0.00006 -0.00044 0.00057 0.00012 2.31878 R26 1.90630 0.00012 0.00070 -0.00051 0.00019 1.90649 R27 1.91059 0.00006 0.00051 -0.00049 0.00002 1.91062 R28 2.89427 0.00007 0.00042 0.00014 0.00056 2.89483 R29 2.07201 0.00002 0.00050 -0.00048 0.00002 2.07202 R30 2.06293 -0.00006 -0.00025 -0.00001 -0.00027 2.06267 R31 2.68994 -0.00027 -0.00006 -0.00137 -0.00143 2.68850 R32 2.08028 0.00001 0.00016 -0.00005 0.00012 2.08039 R33 1.83361 -0.00002 -0.00012 0.00007 -0.00005 1.83356 R34 1.83534 -0.00006 -0.00040 0.00049 0.00009 1.83543 R35 1.83662 -0.00002 -0.00112 0.00105 -0.00007 1.83655 A1 1.76563 -0.00117 0.00692 -0.00782 -0.00100 1.76463 A2 1.84159 0.00012 -0.01767 0.01563 -0.00207 1.83952 A3 1.99999 0.00048 0.01225 -0.01091 0.00126 2.00125 A4 1.77759 0.00075 0.01446 -0.01472 -0.00037 1.77722 A5 2.05196 0.00022 -0.02071 0.01971 -0.00100 2.05096 A6 1.99569 -0.00044 0.00492 -0.00231 0.00254 1.99823 A7 2.12872 -0.00049 -0.00284 0.00357 0.00073 2.12946 A8 1.88438 -0.00034 -0.00149 -0.00015 -0.00163 1.88275 A9 1.91036 -0.00001 0.00352 -0.00412 -0.00060 1.90976 A10 1.90304 0.00018 -0.00176 0.00189 0.00014 1.90317 A11 1.93681 -0.00001 -0.00466 0.00528 0.00061 1.93742 A12 1.92376 0.00020 0.00462 -0.00310 0.00153 1.92528 A13 1.90512 -0.00002 -0.00020 0.00014 -0.00008 1.90505 A14 1.92201 -0.00013 -0.00225 0.00341 0.00116 1.92317 A15 1.96338 0.00000 -0.00017 0.00011 -0.00005 1.96333 A16 1.91342 0.00005 0.00098 -0.00148 -0.00050 1.91292 A17 1.85761 0.00004 0.00075 -0.00209 -0.00133 1.85628 A18 1.88618 0.00001 0.00083 -0.00121 -0.00039 1.88579 A19 1.91912 0.00003 -0.00013 0.00123 0.00109 1.92021 A20 1.93521 0.00010 0.00001 0.00151 0.00152 1.93673 A21 1.90014 -0.00010 -0.00030 0.00109 0.00078 1.90092 A22 1.84650 0.00007 -0.00021 0.00155 0.00134 1.84784 A23 1.92915 -0.00003 0.00035 -0.00110 -0.00074 1.92840 A24 1.99154 -0.00007 0.00191 -0.00394 -0.00204 1.98950 A25 1.86385 0.00007 -0.00267 0.00206 -0.00060 1.86324 A26 1.93316 0.00005 0.00095 0.00029 0.00125 1.93441 A27 2.13990 -0.00011 0.00080 -0.00089 0.00009 2.13999 A28 2.01861 0.00010 0.00067 -0.00118 -0.00033 2.01828 A29 2.12434 0.00001 -0.00118 0.00123 0.00031 2.12465 A30 2.10280 0.00002 0.00063 -0.00092 -0.00026 2.10254 A31 2.02171 0.00013 0.00445 -0.00330 0.00114 2.02285 A32 2.15862 -0.00015 -0.00511 0.00425 -0.00087 2.15775 A33 2.03477 -0.00004 -0.00018 0.00004 -0.00012 2.03465 A34 2.11281 0.00002 0.00106 -0.00104 0.00000 2.11281 A35 2.13556 0.00002 -0.00086 0.00099 0.00012 2.13567 A36 2.15758 0.00002 -0.00024 0.00063 0.00043 2.15801 A37 2.08609 0.00001 0.00003 0.00020 0.00021 2.08630 A38 2.03923 -0.00004 0.00018 -0.00081 -0.00065 2.03858 A39 2.09946 -0.00002 0.00052 -0.00117 -0.00053 2.09893 A40 2.04711 0.00001 -0.00069 0.00070 0.00010 2.04721 A41 2.05472 -0.00003 -0.00058 0.00041 -0.00021 2.05451 A42 2.18135 0.00003 0.00126 -0.00111 0.00011 2.18146 A43 2.08707 -0.00005 -0.00416 0.00522 0.00116 2.08823 A44 2.02249 -0.00000 -0.00481 0.00597 0.00127 2.02376 A45 2.04230 0.00001 -0.00519 0.00741 0.00234 2.04464 A46 1.78227 -0.00003 0.00089 -0.00052 0.00037 1.78264 A47 1.91682 -0.00004 -0.00090 -0.00005 -0.00095 1.91587 A48 1.95295 0.00004 0.00068 -0.00020 0.00048 1.95343 A49 1.93179 -0.00007 -0.00152 0.00011 -0.00141 1.93038 A50 1.99083 0.00009 0.00056 0.00099 0.00154 1.99238 A51 1.88766 0.00000 0.00021 -0.00033 -0.00012 1.88754 A52 1.78496 -0.00015 -0.00034 -0.00167 -0.00200 1.78296 A53 1.85837 -0.00001 -0.00018 -0.00022 -0.00040 1.85797 A54 1.95383 0.00008 0.00002 0.00047 0.00048 1.95432 A55 1.96510 0.00008 0.00075 -0.00078 -0.00003 1.96507 A56 1.96086 0.00001 -0.00044 0.00141 0.00097 1.96183 A57 1.93358 -0.00002 0.00016 0.00055 0.00071 1.93429 A58 1.88375 -0.00004 -0.00073 0.00099 0.00026 1.88401 A59 1.94071 -0.00012 -0.01343 0.01180 -0.00162 1.93908 A60 1.90539 0.00016 0.00367 0.00021 0.00388 1.90926 D1 0.96230 0.00032 0.03899 -0.02922 0.00986 0.97216 D2 -0.88395 -0.00011 0.02636 -0.01511 0.01119 -0.87277 D3 -3.09517 0.00004 0.02544 -0.01677 0.00864 -3.08654 D4 2.91006 0.00016 -0.23253 0.22571 -0.00674 2.90333 D5 -1.47660 0.00016 -0.24515 0.23590 -0.00932 -1.48592 D6 0.71867 0.00032 -0.24067 0.23372 -0.00696 0.71172 D7 -1.89138 -0.00024 -0.15155 0.11728 -0.03423 -1.92560 D8 2.55432 0.00073 -0.15856 0.12622 -0.03242 2.52191 D9 0.32246 0.00017 -0.14615 0.11366 -0.03246 0.29001 D10 -3.01608 0.00017 0.08990 -0.08156 0.00832 -3.00776 D11 -0.90593 -0.00006 0.08540 -0.07768 0.00772 -0.89821 D12 1.17697 0.00002 0.08618 -0.07883 0.00736 1.18433 D13 1.03206 -0.00017 0.00096 -0.00933 -0.00838 1.02368 D14 3.10102 -0.00021 0.00031 -0.00961 -0.00930 3.09172 D15 -1.04102 -0.00013 0.00072 -0.00901 -0.00829 -1.04932 D16 -1.06150 0.00006 0.00035 -0.00733 -0.00698 -1.06848 D17 1.00746 0.00003 -0.00030 -0.00760 -0.00790 0.99955 D18 -3.13459 0.00011 0.00011 -0.00701 -0.00690 -3.14148 D19 3.10907 -0.00004 0.00060 -0.00891 -0.00831 3.10076 D20 -1.10515 -0.00008 -0.00005 -0.00918 -0.00924 -1.11439 D21 1.03599 0.00000 0.00036 -0.00859 -0.00823 1.02776 D22 2.04857 -0.00012 -0.00096 -0.02007 -0.02103 2.02754 D23 -0.08422 -0.00008 0.00007 -0.02089 -0.02082 -0.10503 D24 -2.14493 -0.00014 -0.00059 -0.02061 -0.02120 -2.16613 D25 -1.67242 0.00014 0.00107 0.01246 0.01353 -1.65888 D26 2.54579 0.00012 0.00045 0.01418 0.01463 2.56042 D27 0.43029 0.00011 0.00036 0.01337 0.01373 0.44402 D28 0.43398 0.00001 -0.00130 0.01536 0.01406 0.44804 D29 -1.63100 -0.00001 -0.00193 0.01708 0.01515 -1.61584 D30 2.53669 -0.00002 -0.00201 0.01626 0.01426 2.55094 D31 2.47284 0.00006 0.00003 0.01339 0.01342 2.48626 D32 0.40786 0.00004 -0.00060 0.01512 0.01452 0.42238 D33 -1.70764 0.00002 -0.00068 0.01430 0.01362 -1.69402 D34 -2.45315 0.00016 -0.00090 0.02063 0.01973 -2.43341 D35 -0.30564 0.00006 0.00110 0.01744 0.01853 -0.28711 D36 1.78800 0.00015 0.00231 0.01812 0.02042 1.80842 D37 0.17778 0.00001 0.05707 -0.05674 0.00032 0.17810 D38 -2.93623 -0.00002 0.02037 -0.02305 -0.00266 -2.93889 D39 -1.88016 0.00004 0.05636 -0.05699 -0.00064 -1.88081 D40 1.28901 0.00000 0.01966 -0.02329 -0.00362 1.28539 D41 2.26100 -0.00004 0.05584 -0.05630 -0.00048 2.26052 D42 -0.85301 -0.00007 0.01914 -0.02261 -0.00346 -0.85647 D43 0.56544 -0.00005 -0.00171 -0.00693 -0.00864 0.55680 D44 -1.48494 0.00006 -0.00005 -0.00676 -0.00681 -1.49175 D45 2.70169 0.00006 -0.00015 -0.00618 -0.00633 2.69536 D46 2.65387 -0.00017 -0.00113 -0.00682 -0.00795 2.64592 D47 0.60348 -0.00006 0.00054 -0.00665 -0.00612 0.59737 D48 -1.49307 -0.00006 0.00043 -0.00607 -0.00563 -1.49871 D49 -1.52556 -0.00008 -0.00254 -0.00670 -0.00924 -1.53480 D50 2.70724 0.00003 -0.00088 -0.00653 -0.00741 2.69984 D51 0.61069 0.00002 -0.00098 -0.00595 -0.00693 0.60376 D52 -3.11596 -0.00003 -0.01424 0.01239 -0.00186 -3.11783 D53 0.01505 0.00000 -0.01567 0.01526 -0.00041 0.01464 D54 -0.00360 0.00001 0.02463 -0.02336 0.00128 -0.00232 D55 3.12742 0.00004 0.02320 -0.02048 0.00274 3.13015 D56 3.09704 0.00003 -0.00189 0.00190 0.00002 3.09706 D57 -0.04326 -0.00009 0.00020 -0.00250 -0.00230 -0.04556 D58 -0.01724 0.00000 -0.03822 0.03530 -0.00293 -0.02017 D59 3.12564 -0.00012 -0.03613 0.03090 -0.00524 3.12040 D60 0.01613 -0.00001 -0.00133 0.00221 0.00089 0.01702 D61 -3.13551 0.00001 0.00054 0.00023 0.00078 -3.13473 D62 -3.11403 -0.00005 0.00014 -0.00084 -0.00069 -3.11472 D63 0.01752 -0.00003 0.00202 -0.00283 -0.00081 0.01672 D64 -0.00875 0.00000 -0.00849 0.00694 -0.00153 -0.01029 D65 -3.12370 0.00001 -0.00714 0.00599 -0.00114 -3.12484 D66 -3.14016 -0.00001 -0.01040 0.00897 -0.00141 -3.14158 D67 0.02808 -0.00000 -0.00905 0.00802 -0.00103 0.02705 D68 -0.01237 0.00001 -0.00607 0.00592 -0.00015 -0.01252 D69 3.10324 -0.00000 -0.00739 0.00686 -0.00052 3.10272 D70 -0.34910 -0.00008 -0.03129 0.03644 0.00512 -0.34398 D71 -2.94721 -0.00000 -0.00374 -0.00101 -0.00472 -2.95193 D72 2.81736 -0.00007 -0.03003 0.03553 0.00547 2.82283 D73 0.21926 0.00001 -0.00248 -0.00192 -0.00438 0.21488 D74 0.02457 -0.00001 0.02824 -0.02594 0.00229 0.02686 D75 -3.11842 0.00012 0.02597 -0.02118 0.00479 -3.11362 D76 -0.59347 0.00008 0.00178 -0.00494 -0.00316 -0.59663 D77 1.39418 0.00002 0.00171 -0.00645 -0.00474 1.38944 D78 -2.69128 0.00007 0.00218 -0.00519 -0.00301 -2.69429 D79 1.44615 -0.00001 0.00056 -0.00523 -0.00467 1.44148 D80 -2.84939 -0.00006 0.00050 -0.00674 -0.00625 -2.85563 D81 -0.65166 -0.00002 0.00096 -0.00548 -0.00451 -0.65618 D82 -2.70365 0.00001 0.00009 -0.00487 -0.00478 -2.70844 D83 -0.71601 -0.00004 0.00002 -0.00638 -0.00636 -0.72237 D84 1.48172 0.00000 0.00049 -0.00512 -0.00463 1.47709 D85 2.95045 -0.00010 0.01993 -0.02654 -0.00660 2.94385 D86 1.00804 0.00004 0.02006 -0.02406 -0.00400 1.00404 D87 -1.20434 -0.00002 0.01993 -0.02578 -0.00585 -1.21020 Item Value Threshold Converged? Maximum Force 0.001175 0.000450 NO RMS Force 0.000181 0.000300 YES Maximum Displacement 0.154925 0.001800 NO RMS Displacement 0.032817 0.001200 NO Predicted change in Energy=-1.892118D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.195847 0.203362 -0.121710 2 8 0 0.176846 0.178079 1.474336 3 6 0 1.388974 0.230606 2.254248 4 6 0 1.017446 -0.004912 3.711574 5 8 0 0.366029 -1.275055 3.857528 6 6 0 1.134554 -2.149439 4.667746 7 7 0 1.088913 -3.502201 4.086944 8 6 0 0.574178 -3.752940 2.856335 9 6 0 0.528711 -5.025501 2.372945 10 6 0 1.026011 -6.056453 3.234329 11 7 0 1.522678 -5.828854 4.437761 12 6 0 1.597898 -4.554066 4.921320 13 8 0 2.067248 -4.241476 6.011109 14 7 0 1.027249 -7.353070 2.802248 15 1 0 0.427578 -7.624939 2.037850 16 1 0 1.226221 -8.053144 3.504058 17 1 0 0.125756 -5.235693 1.389646 18 1 0 0.207123 -2.891321 2.312560 19 6 0 2.542430 -1.541435 4.723211 20 6 0 2.248817 -0.040555 4.634876 21 8 0 1.834979 0.509567 5.879932 22 1 0 2.532939 0.334607 6.530840 23 1 0 3.093613 0.528388 4.217029 24 1 0 3.123937 -1.872598 3.854636 25 1 0 3.079639 -1.839114 5.625543 26 1 0 0.702371 -2.221775 5.669742 27 1 0 0.322455 0.772789 4.043662 28 1 0 2.084876 -0.536089 1.897713 29 1 0 1.849185 1.217845 2.133781 30 8 0 1.162689 -1.054274 -0.441910 31 1 0 1.108989 -1.307147 -1.378145 32 8 0 1.143480 1.462795 -0.522340 33 1 0 0.597451 2.166858 -0.910487 34 8 0 -1.135905 0.216015 -0.752384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.596360 0.000000 3 C 2.658848 1.442317 0.000000 4 C 3.925872 2.396941 1.522269 0.000000 5 O 4.248414 2.797677 2.425684 1.434890 0.000000 6 C 5.418094 4.066007 3.399164 2.350952 1.418319 7 N 5.678164 4.604569 4.169252 3.518102 2.352737 8 C 4.966308 4.185774 4.110358 3.869836 2.680602 9 C 5.803027 5.292311 5.327364 5.218918 4.036867 10 C 7.151046 6.533609 6.373336 6.070337 4.866797 11 N 7.677037 6.832013 6.442256 5.890748 4.734088 12 C 7.073261 6.024474 5.481789 4.742912 3.660746 13 O 7.801936 6.609720 5.879930 4.933398 4.041250 14 N 8.144963 7.694461 7.612049 7.404214 6.204279 15 H 8.124021 7.827357 7.917115 7.823945 6.605758 16 H 9.076220 8.542482 8.379083 8.053614 6.841591 17 H 5.645567 5.414675 5.676590 5.792022 4.672774 18 H 3.937367 3.181941 3.338653 3.308356 2.241538 19 C 5.658979 4.371260 3.250596 2.389538 2.357347 20 C 5.186454 3.785483 2.545634 1.539491 2.381838 21 O 6.228983 4.718958 3.663649 2.373779 3.071288 22 H 7.052351 5.580673 4.428173 3.218735 3.799093 23 H 5.227557 4.019032 2.616673 2.202355 3.289584 24 H 5.356739 4.307720 3.161456 2.818869 2.821900 25 H 6.746769 5.452320 4.302060 3.358603 3.287509 26 H 6.299109 4.861780 4.260422 2.974588 2.072081 27 H 4.206020 2.641272 2.152540 1.094584 2.056748 28 H 2.862393 2.080833 1.095088 2.170633 2.709498 29 H 2.974886 2.076704 1.095877 2.162488 3.374257 30 O 1.618320 2.482454 2.995227 4.286453 4.378194 31 H 2.166586 3.348348 3.954409 5.254468 5.288222 32 O 1.626248 2.563512 3.047622 4.482865 5.223361 33 H 2.153780 3.133613 3.793564 5.124103 5.885091 34 O 1.473591 2.585156 3.926202 4.961113 5.072513 6 7 8 9 10 6 C 0.000000 7 N 1.472882 0.000000 8 C 2.483233 1.357285 0.000000 9 C 3.728927 2.360522 1.362037 0.000000 10 C 4.163079 2.693532 2.377647 1.432533 0.000000 11 N 3.706970 2.392601 2.776685 2.428335 1.321639 12 C 2.461954 1.435851 2.440075 2.803503 2.330271 13 O 2.655402 2.281682 3.524276 4.027161 3.476899 14 N 5.528958 4.059980 3.628930 2.418763 1.366715 15 H 6.115331 4.651142 3.960276 2.622898 2.061512 16 H 6.017999 4.590174 4.397325 3.306442 2.024750 17 H 4.613955 3.347848 2.133264 1.083250 2.210647 18 H 2.637693 2.073444 1.082963 2.159118 3.396807 19 C 1.534555 2.522330 3.500000 4.660207 4.990159 20 C 2.385383 3.691693 4.444032 5.738012 6.296651 21 O 3.005046 4.457096 5.375939 6.681487 7.125045 22 H 3.405449 4.772728 5.834961 7.073598 7.347345 23 H 3.348405 4.503487 5.150613 6.389448 6.971428 24 H 2.166895 2.617422 3.321681 4.344123 4.721305 25 H 2.190213 3.015980 4.196258 5.219166 5.265097 26 H 1.093622 2.072234 3.205645 4.331271 4.554200 27 H 3.096514 4.343371 4.685652 6.037715 6.912927 28 H 3.343515 3.818703 3.680936 4.775176 5.777729 29 H 4.274374 5.164465 5.182319 6.385939 7.402988 30 O 5.225779 5.148622 4.302042 4.908765 6.209284 31 H 6.104335 5.889471 4.919222 5.313525 6.621005 32 O 6.323394 6.774930 6.240468 7.131522 8.406275 33 H 7.073583 7.573248 7.016658 7.906685 9.218785 34 O 6.334680 6.495694 5.630261 6.325513 7.740259 11 12 13 14 15 11 N 0.000000 12 C 1.365493 0.000000 13 O 2.300380 1.227046 0.000000 14 N 2.289888 3.556758 4.589162 0.000000 15 H 3.191354 4.371992 5.470204 1.008872 0.000000 16 H 2.430464 3.793458 4.639121 1.011055 1.723646 17 H 3.405031 3.886456 5.110360 2.700263 2.493946 18 H 3.856977 3.391844 4.354567 4.562850 4.746705 19 C 4.416258 3.163437 3.028976 6.305630 6.978022 20 C 5.836997 4.569193 4.424332 7.636990 8.220969 21 O 6.507916 5.159023 4.758526 8.482077 9.105634 22 H 6.587098 5.231059 4.628987 8.675821 9.379439 23 H 6.552182 5.344579 5.198437 8.269754 8.850611 24 H 4.307671 3.264488 3.373211 5.961476 6.607609 25 H 4.444432 3.172136 2.635325 6.525872 7.306213 26 H 3.898936 2.608004 2.461425 5.887126 6.516159 27 H 6.721424 5.547289 5.661979 8.250298 8.634592 28 H 5.897564 5.052077 5.536264 6.957584 7.281351 29 H 7.420977 6.414707 6.699657 8.636145 8.956841 30 O 6.836475 6.418893 7.253822 7.086447 7.061391 31 H 7.378464 7.103856 8.008097 7.350887 7.214419 32 O 8.826922 8.126657 8.722271 9.422625 9.468580 33 H 9.663913 8.954422 9.546493 10.227323 10.227455 34 O 8.399173 7.900523 8.710582 8.637458 8.468202 16 17 18 19 20 16 H 0.000000 17 H 3.690501 0.000000 18 H 5.394688 2.520807 0.000000 19 C 6.754339 5.531773 3.617609 0.000000 20 C 8.156349 6.482928 4.205774 1.531878 0.000000 21 O 8.907042 7.489467 5.190578 2.458678 1.422695 22 H 9.012397 7.953279 5.797407 2.605215 1.953497 23 H 8.811253 7.072969 4.863460 2.200952 1.100897 24 H 6.474827 5.135725 3.453057 1.096468 2.175083 25 H 6.822758 6.181019 4.509362 1.091517 2.215062 26 H 6.242554 5.266441 3.458935 2.178210 2.867082 27 H 8.888479 6.571479 4.054099 3.278065 2.173002 28 H 7.734581 5.116889 3.040587 3.033730 2.786484 29 H 9.392390 6.721019 4.428721 3.846994 2.828207 30 O 8.034855 4.681249 3.446005 5.368379 5.289712 31 H 8.328153 4.905190 4.116342 6.271857 6.249791 32 O 10.333046 7.039971 5.279370 6.204698 5.484407 33 H 11.150426 7.766006 6.010454 7.019469 6.192797 34 O 9.595621 5.991760 4.566523 6.826487 6.367475 21 22 23 24 25 21 O 0.000000 22 H 0.970279 0.000000 23 H 2.085608 2.388646 0.000000 24 H 3.382003 3.518963 2.428370 0.000000 25 H 2.670243 2.417335 2.754845 1.771777 0.000000 26 H 2.964323 3.259993 3.923239 3.046393 2.408275 27 H 2.393512 3.356233 2.787312 3.857733 4.114177 28 H 4.124792 4.735477 2.744065 2.587557 4.072363 29 H 3.812545 4.536712 2.522672 3.759943 4.801189 30 O 6.547004 7.240568 5.285736 4.793376 6.411291 31 H 7.517127 8.202136 6.214008 5.635756 7.295074 32 O 6.509678 7.276727 5.209392 5.848502 7.242084 33 H 7.098442 7.904215 5.933535 6.738452 8.057838 34 O 7.273234 8.155969 6.533105 6.613107 7.916585 26 27 28 29 30 26 H 0.000000 27 H 3.428685 0.000000 28 H 4.356725 3.069917 0.000000 29 H 5.064502 2.485282 1.785375 0.000000 30 O 6.239169 4.915741 2.567641 3.502569 0.000000 31 H 7.118608 5.860099 3.504016 4.388291 0.971270 32 O 7.218899 4.690263 3.276954 2.759167 2.518427 33 H 7.910152 5.153896 4.171852 3.425644 3.303748 34 O 7.110961 5.043696 4.238172 4.271343 2.644534 31 32 33 34 31 H 0.000000 32 O 2.899340 0.000000 33 H 3.542469 0.971859 0.000000 34 O 2.784088 2.608251 2.614441 0.000000 Stoichiometry C9H14N3O7P Framework group C1[X(C9H14N3O7P)] Deg. of freedom 96 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 3.493243 -1.210502 -0.065407 2 8 0 2.572440 -0.001121 -0.553138 3 6 0 2.016882 0.957437 0.370334 4 6 0 1.049043 1.843233 -0.401648 5 8 0 0.016553 1.045647 -0.998917 6 6 0 -1.253505 1.372052 -0.458510 7 7 0 -2.020835 0.130762 -0.259047 8 6 0 -1.462275 -1.100937 -0.373718 9 6 0 -2.219401 -2.220819 -0.207079 10 6 0 -3.610728 -2.018783 0.067770 11 7 0 -4.170419 -0.826267 0.174448 12 6 0 -3.415434 0.303073 0.036027 13 8 0 -3.838089 1.449800 0.145676 14 7 0 -4.422524 -3.100429 0.265100 15 1 0 -4.133831 -4.008260 -0.067046 16 1 0 -5.415423 -2.910714 0.284908 17 1 0 -1.782190 -3.208423 -0.290232 18 1 0 -0.405384 -1.121027 -0.609063 19 6 0 -0.972332 2.146586 0.836055 20 6 0 0.338082 2.866469 0.502540 21 8 0 0.135639 4.031332 -0.288770 22 1 0 -0.465532 4.620133 0.194290 23 1 0 0.928180 3.101753 1.401651 24 1 0 -0.826237 1.443490 1.664641 25 1 0 -1.794793 2.814654 1.098069 26 1 0 -1.823052 1.985095 -1.162643 27 1 0 1.584767 2.360532 -1.203842 28 1 0 1.503829 0.427917 1.180028 29 1 0 2.829353 1.559504 0.792650 30 8 0 2.524655 -1.922499 1.018040 31 1 0 2.855180 -2.804132 1.256453 32 8 0 4.622621 -0.535176 0.890169 33 1 0 5.486390 -0.574828 0.446503 34 8 0 4.032999 -2.048796 -1.150486 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4248847 0.1877431 0.1379049 Standard basis: 6-31G(d) (6D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 332 symmetry adapted basis functions of A symmetry. 332 basis functions, 640 primitive gaussians, 332 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1834.1770921786 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 332 RedAO= T EigKep= 1.17D-03 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-13362/484748/Gau-9705.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001104 0.000465 -0.000432 Ang= -0.15 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) = -1383.63480167 A.U. after 10 cycles NFock= 10 Conv=0.69D-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 0.000840384 -0.000078168 -0.000153688 2 8 0.000195817 -0.000499346 0.000090193 3 6 0.000087258 0.000213777 -0.000129876 4 6 0.000166004 0.000114892 -0.000003414 5 8 -0.000252614 0.000114221 0.000196933 6 6 0.000177829 -0.000104539 -0.000049165 7 7 -0.000073816 0.000128819 0.000013304 8 6 0.000081153 -0.000030195 0.000115248 9 6 -0.000076501 0.000059630 -0.000077647 10 6 0.000057823 -0.000358893 -0.000010033 11 7 -0.000115607 0.000082092 0.000034351 12 6 0.000131898 -0.000113918 -0.000175368 13 8 -0.000021718 0.000002148 0.000098527 14 7 0.000216938 0.000293139 -0.000124730 15 1 -0.000083065 -0.000030008 0.000151514 16 1 -0.000101923 0.000021961 -0.000011144 17 1 -0.000015615 -0.000002424 0.000014211 18 1 0.000023342 0.000014349 -0.000088352 19 6 0.000046165 0.000132116 0.000036596 20 6 -0.000095435 -0.000187436 -0.000257484 21 8 0.000001383 0.000084582 0.000142068 22 1 -0.000003181 -0.000028596 -0.000004528 23 1 -0.000002930 0.000001078 0.000015309 24 1 0.000056243 -0.000029183 0.000044692 25 1 0.000009311 0.000012452 -0.000017592 26 1 -0.000091055 -0.000034042 -0.000036952 27 1 -0.000061516 -0.000071904 -0.000057426 28 1 -0.000013980 -0.000086917 0.000004977 29 1 0.000023112 -0.000001603 0.000006222 30 8 -0.000918659 -0.000417590 0.000863034 31 1 0.000312575 0.000258930 -0.000000421 32 8 -0.000401912 0.000240028 -0.000809912 33 1 -0.000138721 0.000062963 0.000562351 34 8 0.000041010 0.000237584 -0.000381798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000918659 RMS 0.000228597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001233678 RMS 0.000187983 Search for a local minimum. Step number 21 out of a maximum of 192 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 17 18 19 20 21 DE= 3.43D-06 DEPred=-1.89D-05 R=-1.81D-01 Trust test=-1.81D-01 RLast= 9.96D-02 DXMaxT set to 9.09D-01 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 ITU= 0 Eigenvalues --- 0.00075 0.00227 0.00302 0.00405 0.00559 Eigenvalues --- 0.00809 0.01237 0.01341 0.01558 0.01579 Eigenvalues --- 0.01738 0.02016 0.02022 0.02311 0.02508 Eigenvalues --- 0.02643 0.02795 0.03083 0.03187 0.03658 Eigenvalues --- 0.04459 0.05226 0.05423 0.05565 0.05651 Eigenvalues --- 0.05837 0.05903 0.06245 0.06801 0.07101 Eigenvalues --- 0.07306 0.07642 0.08196 0.09191 0.11267 Eigenvalues --- 0.11982 0.12924 0.13713 0.13923 0.15317 Eigenvalues --- 0.15722 0.15888 0.15996 0.16007 0.16037 Eigenvalues --- 0.16120 0.16387 0.16507 0.17281 0.18458 Eigenvalues --- 0.20126 0.21569 0.22487 0.22713 0.23105 Eigenvalues --- 0.23759 0.24834 0.24940 0.25069 0.25378 Eigenvalues --- 0.27840 0.29325 0.30053 0.30634 0.31597 Eigenvalues --- 0.34019 0.34077 0.34090 0.34184 0.34257 Eigenvalues --- 0.34377 0.34570 0.35224 0.35781 0.36662 Eigenvalues --- 0.37109 0.39234 0.40965 0.42249 0.43123 Eigenvalues --- 0.43873 0.45226 0.45360 0.45666 0.46692 Eigenvalues --- 0.47936 0.48434 0.49559 0.51136 0.51682 Eigenvalues --- 0.52962 0.55327 0.57076 0.63070 0.75433 Eigenvalues --- 0.90075 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-3.05396896D-04. 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 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.50398 0.33347 0.00000 0.16255 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.06428392 RMS(Int)= 0.00410747 Iteration 2 RMS(Cart)= 0.00466843 RMS(Int)= 0.00004902 Iteration 3 RMS(Cart)= 0.00004314 RMS(Int)= 0.00002928 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002928 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01668 -0.00008 0.00151 -0.00162 -0.00010 3.01658 R2 3.05818 -0.00041 -0.00149 -0.00165 -0.00314 3.05504 R3 3.07316 -0.00002 -0.00125 0.00426 0.00301 3.07617 R4 2.78468 0.00013 0.00009 -0.00081 -0.00072 2.78396 R5 2.72558 -0.00003 0.00003 -0.00038 -0.00034 2.72524 R6 2.87667 -0.00005 0.00005 0.00138 0.00143 2.87810 R7 2.06942 0.00005 0.00004 -0.00018 -0.00014 2.06927 R8 2.07091 0.00001 0.00009 0.00021 0.00030 2.07121 R9 2.71155 -0.00004 0.00075 -0.00243 -0.00170 2.70985 R10 2.90922 -0.00005 0.00002 -0.00121 -0.00119 2.90803 R11 2.06846 -0.00003 -0.00003 -0.00018 -0.00021 2.06825 R12 2.68024 0.00000 0.00175 -0.00408 -0.00234 2.67790 R13 2.78334 -0.00004 -0.00203 0.00499 0.00295 2.78630 R14 2.89989 0.00006 -0.00005 0.00101 0.00098 2.90087 R15 2.06665 0.00000 0.00002 0.00002 0.00003 2.06668 R16 2.56490 -0.00001 -0.00001 0.00003 0.00002 2.56491 R17 2.71336 0.00005 0.00089 -0.00227 -0.00138 2.71199 R18 2.57388 -0.00002 -0.00005 0.00019 0.00014 2.57402 R19 2.04650 0.00005 0.00002 0.00012 0.00014 2.04665 R20 2.70710 0.00004 0.00030 -0.00081 -0.00051 2.70658 R21 2.04705 -0.00001 -0.00002 -0.00006 -0.00007 2.04697 R22 2.49754 0.00000 -0.00039 0.00059 0.00020 2.49774 R23 2.58272 -0.00027 -0.00062 0.00146 0.00084 2.58356 R24 2.58041 -0.00003 -0.00025 0.00039 0.00015 2.58056 R25 2.31878 0.00008 -0.00016 0.00058 0.00042 2.31920 R26 1.90649 -0.00006 -0.00004 0.00011 0.00007 1.90656 R27 1.91062 -0.00004 0.00005 -0.00015 -0.00010 1.91052 R28 2.89483 -0.00003 -0.00025 0.00109 0.00085 2.89568 R29 2.07202 0.00000 0.00013 -0.00021 -0.00008 2.07194 R30 2.06267 -0.00001 0.00009 -0.00048 -0.00039 2.06228 R31 2.68850 0.00014 0.00118 -0.00243 -0.00125 2.68725 R32 2.08039 -0.00001 0.00001 0.00023 0.00023 2.08062 R33 1.83356 -0.00000 0.00001 -0.00008 -0.00008 1.83349 R34 1.83543 -0.00008 -0.00025 0.00051 0.00026 1.83570 R35 1.83655 -0.00010 -0.00027 0.00048 0.00021 1.83676 A1 1.76463 -0.00121 -0.00031 -0.01178 -0.01204 1.75259 A2 1.83952 0.00016 -0.00074 0.01683 0.01608 1.85560 A3 2.00125 0.00061 0.00192 -0.00818 -0.00622 1.99503 A4 1.77722 0.00123 0.00326 -0.01373 -0.01042 1.76680 A5 2.05096 0.00009 -0.00170 0.01963 0.01792 2.06888 A6 1.99823 -0.00084 -0.00209 -0.00353 -0.00560 1.99264 A7 2.12946 -0.00045 -0.00192 0.00196 0.00004 2.12950 A8 1.88275 -0.00007 0.00103 -0.00130 -0.00027 1.88248 A9 1.90976 -0.00001 0.00053 -0.00430 -0.00377 1.90599 A10 1.90317 0.00007 0.00010 0.00241 0.00251 1.90569 A11 1.93742 -0.00008 -0.00167 0.00420 0.00254 1.93995 A12 1.92528 0.00008 0.00005 -0.00045 -0.00040 1.92489 A13 1.90505 0.00002 -0.00000 -0.00062 -0.00063 1.90442 A14 1.92317 -0.00009 -0.00138 0.00431 0.00295 1.92612 A15 1.96333 -0.00001 -0.00059 -0.00162 -0.00215 1.96117 A16 1.91292 0.00006 0.00120 0.00021 0.00139 1.91431 A17 1.85628 0.00004 0.00106 -0.00371 -0.00274 1.85354 A18 1.88579 -0.00004 0.00035 -0.00243 -0.00204 1.88375 A19 1.92021 0.00003 -0.00063 0.00311 0.00249 1.92270 A20 1.93673 -0.00004 -0.00088 0.00366 0.00255 1.93928 A21 1.90092 -0.00010 -0.00097 0.00136 0.00042 1.90135 A22 1.84784 0.00003 -0.00107 0.00326 0.00211 1.84995 A23 1.92840 -0.00004 0.00057 -0.00251 -0.00192 1.92649 A24 1.98950 0.00003 0.00221 -0.00455 -0.00230 1.98720 A25 1.86324 0.00003 -0.00011 0.00014 0.00002 1.86326 A26 1.93441 0.00004 -0.00064 0.00220 0.00157 1.93598 A27 2.13999 -0.00014 0.00005 -0.00047 -0.00038 2.13960 A28 2.01828 0.00020 0.00057 -0.00075 -0.00013 2.01815 A29 2.12465 -0.00006 -0.00063 0.00097 0.00041 2.12506 A30 2.10254 0.00007 0.00042 -0.00064 -0.00022 2.10233 A31 2.02285 0.00002 0.00044 0.00004 0.00047 2.02332 A32 2.15775 -0.00009 -0.00087 0.00062 -0.00025 2.15751 A33 2.03465 -0.00002 0.00000 -0.00036 -0.00035 2.03430 A34 2.11281 0.00001 0.00020 -0.00057 -0.00037 2.11245 A35 2.13567 0.00001 -0.00020 0.00092 0.00072 2.13639 A36 2.15801 -0.00004 -0.00040 0.00101 0.00062 2.15863 A37 2.08630 -0.00003 -0.00016 -0.00005 -0.00021 2.08609 A38 2.03858 0.00007 0.00055 -0.00096 -0.00042 2.03816 A39 2.09893 0.00005 0.00055 -0.00129 -0.00071 2.09823 A40 2.04721 -0.00001 -0.00020 0.00047 0.00029 2.04751 A41 2.05451 0.00002 -0.00002 -0.00020 -0.00023 2.05428 A42 2.18146 -0.00001 0.00022 -0.00027 -0.00006 2.18140 A43 2.08823 -0.00002 -0.00125 -0.00046 -0.00167 2.08656 A44 2.02376 -0.00003 -0.00148 0.00029 -0.00115 2.02261 A45 2.04464 -0.00004 -0.00239 0.00211 -0.00023 2.04441 A46 1.78264 -0.00002 0.00015 0.00098 0.00105 1.78369 A47 1.91587 0.00000 0.00042 -0.00139 -0.00096 1.91491 A48 1.95343 0.00003 -0.00010 0.00076 0.00069 1.95412 A49 1.93038 -0.00003 0.00053 -0.00226 -0.00170 1.92868 A50 1.99238 0.00005 -0.00098 0.00277 0.00181 1.99418 A51 1.88754 -0.00003 0.00004 -0.00093 -0.00090 1.88663 A52 1.78296 0.00001 0.00127 -0.00373 -0.00253 1.78043 A53 1.85797 0.00001 0.00043 -0.00025 0.00020 1.85817 A54 1.95432 0.00001 -0.00042 0.00088 0.00049 1.95481 A55 1.96507 0.00003 0.00039 -0.00014 0.00025 1.96532 A56 1.96183 -0.00005 -0.00100 0.00166 0.00070 1.96253 A57 1.93429 -0.00001 -0.00048 0.00115 0.00066 1.93495 A58 1.88401 -0.00003 -0.00043 0.00068 0.00026 1.88427 A59 1.93908 0.00003 0.00039 0.01210 0.01249 1.95157 A60 1.90926 -0.00027 -0.00178 0.00159 -0.00019 1.90908 D1 0.97216 0.00053 -0.00413 -0.01616 -0.02036 0.95180 D2 -0.87277 -0.00043 -0.00732 -0.00212 -0.00940 -0.88217 D3 -3.08654 0.00012 -0.00534 -0.00505 -0.01037 -3.09691 D4 2.90333 0.00014 -0.01409 0.22093 0.20677 3.11010 D5 -1.48592 0.00030 -0.01406 0.23157 0.21756 -1.26836 D6 0.71172 0.00024 -0.01528 0.22857 0.21331 0.92503 D7 -1.92560 -0.00007 0.00582 0.13154 0.13733 -1.78827 D8 2.52191 0.00077 0.00527 0.14402 0.14934 2.67124 D9 0.29001 0.00026 0.00631 0.13160 0.13789 0.42790 D10 -3.00776 0.00014 0.00028 -0.07470 -0.07442 -3.08218 D11 -0.89821 -0.00000 -0.00081 -0.07291 -0.07372 -0.97193 D12 1.18433 0.00005 -0.00044 -0.07478 -0.07522 1.10911 D13 1.02368 -0.00009 0.00194 -0.02528 -0.02330 1.00038 D14 3.09172 -0.00011 0.00197 -0.02809 -0.02616 3.06556 D15 -1.04932 -0.00003 0.00161 -0.02506 -0.02345 -1.07277 D16 -1.06848 0.00001 0.00164 -0.02170 -0.02002 -1.08850 D17 0.99955 -0.00000 0.00166 -0.02451 -0.02288 0.97668 D18 -3.14148 0.00008 0.00131 -0.02147 -0.02017 3.12153 D19 3.10076 -0.00001 0.00271 -0.02340 -0.02065 3.08011 D20 -1.11439 -0.00003 0.00274 -0.02621 -0.02351 -1.13789 D21 1.02776 0.00006 0.00239 -0.02318 -0.02080 1.00696 D22 2.02754 -0.00010 0.01251 -0.05233 -0.03983 1.98770 D23 -0.10503 -0.00006 0.01337 -0.05057 -0.03723 -0.14226 D24 -2.16613 -0.00010 0.01337 -0.05102 -0.03766 -2.20379 D25 -1.65888 0.00013 -0.00814 0.03127 0.02311 -1.63578 D26 2.56042 0.00009 -0.00932 0.03321 0.02389 2.58431 D27 0.44402 0.00009 -0.00877 0.03144 0.02266 0.46668 D28 0.44804 0.00003 -0.00950 0.03320 0.02368 0.47172 D29 -1.61584 -0.00001 -0.01068 0.03514 0.02447 -1.59137 D30 2.55094 -0.00001 -0.01013 0.03337 0.02324 2.57419 D31 2.48626 0.00003 -0.00882 0.02987 0.02102 2.50728 D32 0.42238 -0.00001 -0.01000 0.03181 0.02180 0.44418 D33 -1.69402 -0.00001 -0.00945 0.03004 0.02058 -1.67344 D34 -2.43341 0.00007 -0.01289 0.04891 0.03602 -2.39739 D35 -0.28711 0.00007 -0.01142 0.04615 0.03475 -0.25235 D36 1.80842 0.00011 -0.01252 0.04937 0.03685 1.84527 D37 0.17810 0.00005 0.01230 -0.02814 -0.01588 0.16222 D38 -2.93889 0.00004 0.00545 -0.01695 -0.01152 -2.95041 D39 -1.88081 0.00005 0.01293 -0.03034 -0.01739 -1.89819 D40 1.28539 0.00005 0.00609 -0.01915 -0.01303 1.27236 D41 2.26052 -0.00004 0.01240 -0.03031 -0.01791 2.24260 D42 -0.85647 -0.00004 0.00556 -0.01912 -0.01356 -0.87003 D43 0.55680 -0.00006 0.00483 -0.02286 -0.01803 0.53877 D44 -1.49175 -0.00001 0.00396 -0.02017 -0.01620 -1.50795 D45 2.69536 -0.00000 0.00370 -0.01856 -0.01487 2.68049 D46 2.64592 -0.00014 0.00419 -0.02162 -0.01742 2.62850 D47 0.59737 -0.00009 0.00333 -0.01893 -0.01560 0.58177 D48 -1.49871 -0.00008 0.00306 -0.01732 -0.01426 -1.51297 D49 -1.53480 -0.00005 0.00514 -0.02300 -0.01785 -1.55265 D50 2.69984 -0.00000 0.00427 -0.02032 -0.01603 2.68381 D51 0.60376 0.00001 0.00400 -0.01870 -0.01470 0.58907 D52 -3.11783 0.00003 -0.00217 0.00312 0.00094 -3.11688 D53 0.01464 0.00003 -0.00361 0.00583 0.00222 0.01686 D54 -0.00232 0.00004 0.00508 -0.00877 -0.00369 -0.00600 D55 3.13015 0.00004 0.00364 -0.00606 -0.00241 3.12774 D56 3.09706 -0.00004 -0.00025 0.00053 0.00028 3.09734 D57 -0.04556 0.00004 0.00200 -0.00354 -0.00154 -0.04710 D58 -0.02017 -0.00004 -0.00702 0.01164 0.00461 -0.01556 D59 3.12040 0.00003 -0.00477 0.00757 0.00279 3.12320 D60 0.01702 -0.00002 -0.00107 0.00193 0.00086 0.01788 D61 -3.13473 -0.00002 -0.00057 0.00149 0.00092 -3.13382 D62 -3.11472 -0.00002 0.00048 -0.00100 -0.00052 -3.11523 D63 0.01672 -0.00002 0.00097 -0.00144 -0.00046 0.01625 D64 -0.01029 0.00001 -0.00096 0.00196 0.00101 -0.00928 D65 -3.12484 -0.00001 -0.00085 0.00238 0.00153 -3.12331 D66 -3.14158 0.00001 -0.00146 0.00242 0.00096 -3.14061 D67 0.02705 -0.00001 -0.00136 0.00284 0.00149 0.02854 D68 -0.01252 -0.00002 -0.00120 0.00123 0.00004 -0.01248 D69 3.10272 0.00000 -0.00130 0.00083 -0.00047 3.10225 D70 -0.34398 -0.00012 -0.00947 0.00603 -0.00345 -0.34743 D71 -2.95193 0.00008 0.00083 0.00164 0.00248 -2.94945 D72 2.82283 -0.00014 -0.00936 0.00640 -0.00298 2.81985 D73 0.21488 0.00006 0.00094 0.00200 0.00295 0.21783 D74 0.02686 0.00003 0.00497 -0.00769 -0.00272 0.02414 D75 -3.11362 -0.00005 0.00254 -0.00329 -0.00076 -3.11438 D76 -0.59663 0.00003 0.00266 -0.00626 -0.00357 -0.60020 D77 1.38944 0.00006 0.00403 -0.00866 -0.00463 1.38481 D78 -2.69429 0.00003 0.00288 -0.00587 -0.00297 -2.69727 D79 1.44148 0.00001 0.00346 -0.00832 -0.00486 1.43663 D80 -2.85563 0.00004 0.00482 -0.01072 -0.00592 -2.86155 D81 -0.65618 0.00001 0.00367 -0.00793 -0.00426 -0.66044 D82 -2.70844 -0.00001 0.00320 -0.00926 -0.00604 -2.71448 D83 -0.72237 0.00001 0.00456 -0.01167 -0.00710 -0.72947 D84 1.47709 -0.00002 0.00342 -0.00887 -0.00544 1.47164 D85 2.94385 -0.00001 0.01018 -0.02164 -0.01150 2.93235 D86 1.00404 -0.00004 0.00825 -0.01702 -0.00873 0.99531 D87 -1.21020 0.00001 0.00967 -0.02006 -0.01039 -1.22058 Item Value Threshold Converged? Maximum Force 0.001234 0.000450 NO RMS Force 0.000188 0.000300 YES Maximum Displacement 0.493010 0.001800 NO RMS Displacement 0.064379 0.001200 NO Predicted change in Energy=-1.880363D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.201044 0.152726 -0.135239 2 8 0 0.185856 0.084111 1.459519 3 6 0 1.394844 0.176900 2.240220 4 6 0 1.020660 -0.010154 3.704668 5 8 0 0.353824 -1.265652 3.892754 6 6 0 1.133154 -2.143696 4.686356 7 7 0 1.081301 -3.494397 4.097371 8 6 0 0.534298 -3.740522 2.879809 9 6 0 0.483691 -5.010363 2.389617 10 6 0 1.010279 -6.042986 3.230906 11 7 0 1.536772 -5.820256 4.422632 12 6 0 1.615711 -4.547929 4.912263 13 8 0 2.110570 -4.238907 5.991987 14 7 0 1.009619 -7.337068 2.789906 15 1 0 0.389666 -7.607308 2.041223 16 1 0 1.229487 -8.039651 3.482843 17 1 0 0.055762 -5.216538 1.416111 18 1 0 0.147797 -2.877887 2.351177 19 6 0 2.543046 -1.537910 4.727335 20 6 0 2.253472 -0.036654 4.625300 21 8 0 1.842945 0.526313 5.864943 22 1 0 2.537457 0.348768 6.518774 23 1 0 3.098400 0.526447 4.199559 24 1 0 3.117304 -1.878275 3.857551 25 1 0 3.086576 -1.829528 5.627607 26 1 0 0.712391 -2.222193 5.692759 27 1 0 0.335460 0.785055 4.014522 28 1 0 2.097033 -0.595731 1.910030 29 1 0 1.847983 1.163002 2.086720 30 8 0 1.255113 -1.026871 -0.468517 31 1 0 1.369878 -1.148745 -1.425393 32 8 0 1.068287 1.473143 -0.527991 33 1 0 0.464956 2.191038 -0.783615 34 8 0 -1.133427 0.100579 -0.757182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.596305 0.000000 3 C 2.658674 1.442136 0.000000 4 C 3.929782 2.397181 1.523027 0.000000 5 O 4.273157 2.787599 2.428075 1.433988 0.000000 6 C 5.421269 4.033978 3.381898 2.351249 1.417082 7 N 5.656089 4.534954 4.126226 3.506828 2.353380 8 C 4.935479 4.094686 4.061503 3.851310 2.680226 9 C 5.754327 5.187239 5.268796 5.198056 4.037220 10 C 7.097369 6.431081 6.310019 6.051415 4.867433 11 N 7.631177 6.742890 6.383490 5.877000 4.735457 12 C 7.040932 5.951615 5.432551 4.733263 3.661298 13 O 7.776608 6.552578 5.838439 4.929715 4.041433 14 N 8.081292 7.584353 7.543889 7.383805 6.205516 15 H 8.061681 7.716077 7.851362 7.802689 6.606516 16 H 9.014613 8.436736 8.311628 8.035275 6.842651 17 H 5.590777 5.302423 5.617959 5.768445 4.672484 18 H 3.920423 3.093531 3.301388 3.289031 2.240137 19 C 5.655780 4.343491 3.231823 2.386953 2.358674 20 C 5.187587 3.783093 2.543906 1.538861 2.378176 21 O 6.231982 4.727500 3.668992 2.372918 3.052565 22 H 7.055009 5.585350 4.431832 3.216938 3.777643 23 H 5.227313 4.023232 2.619789 2.202240 3.292180 24 H 5.345270 4.265549 3.131513 2.812324 2.830790 25 H 6.742849 5.426707 4.285102 3.357949 3.285666 26 H 6.314053 4.849391 4.259274 2.990092 2.069675 27 H 4.199813 2.653629 2.154134 1.094471 2.054401 28 H 2.887574 2.077918 1.095013 2.173063 2.723741 29 H 2.944515 2.078474 1.096036 2.162987 3.375297 30 O 1.616658 2.468788 2.967464 4.301645 4.459823 31 H 2.173591 3.353291 3.898035 5.266485 5.415600 32 O 1.627841 2.580366 3.074065 4.485291 5.249233 33 H 2.155169 3.090095 3.750336 5.029784 5.816312 34 O 1.473210 2.579640 3.922040 4.955851 5.069557 6 7 8 9 10 6 C 0.000000 7 N 1.474444 0.000000 8 C 2.484370 1.357294 0.000000 9 C 3.730226 2.360448 1.362110 0.000000 10 C 4.163880 2.692789 2.377219 1.432261 0.000000 11 N 3.708038 2.392252 2.776787 2.428591 1.321747 12 C 2.462566 1.435121 2.439719 2.803401 2.329958 13 O 2.655169 2.281066 3.524014 4.027276 3.476911 14 N 5.530180 4.059645 3.628933 2.418757 1.367161 15 H 6.115600 4.649961 3.959316 2.621897 2.060973 16 H 6.018306 4.589002 4.396527 3.305744 2.024400 17 H 4.614936 3.347635 2.133081 1.083211 2.210792 18 H 2.638755 2.073815 1.083039 2.159109 3.396417 19 C 1.535074 2.522180 3.507124 4.665168 4.988425 20 C 2.387146 3.688995 4.440826 5.733078 6.290143 21 O 3.003635 4.457637 5.369308 6.676844 7.126513 22 H 3.397381 4.770063 5.828979 7.070231 7.348256 23 H 3.350945 4.499591 5.150086 6.385049 6.961034 24 H 2.166615 2.610494 3.331046 4.347497 4.709253 25 H 2.191007 3.022340 4.209087 5.232332 5.273368 26 H 1.093641 2.073610 3.201519 4.328619 4.554989 27 H 3.108900 4.344750 4.669899 6.020727 6.905909 28 H 3.321633 3.770734 3.643120 4.724601 5.709495 29 H 4.266537 5.130486 5.138026 6.329571 7.344194 30 O 5.275878 5.192902 4.369756 4.963087 6.237555 31 H 6.196729 6.007187 5.094141 5.500157 6.764912 32 O 6.346270 6.787533 6.251444 7.133726 8.403861 33 H 7.011204 7.518515 6.972007 7.869557 9.176759 34 O 6.309221 6.433938 5.546446 6.216039 7.631757 11 12 13 14 15 11 N 0.000000 12 C 1.365571 0.000000 13 O 2.300605 1.227267 0.000000 14 N 2.290066 3.556830 4.589555 0.000000 15 H 3.190692 4.371025 5.469568 1.008909 0.000000 16 H 2.429680 3.792695 4.638725 1.011003 1.723510 17 H 3.405442 3.886330 5.110445 2.700704 2.493600 18 H 3.857163 3.391604 4.354349 4.562840 4.745734 19 C 4.409525 3.155054 3.013597 6.303591 6.977810 20 C 5.831362 4.565161 4.421220 7.629671 8.213771 21 O 6.515592 5.167898 4.774420 8.484282 9.104321 22 H 6.591815 5.235278 4.637510 8.678180 9.378732 23 H 6.539807 5.334380 5.186252 8.257420 8.840454 24 H 4.284462 3.239484 3.337951 5.948162 6.600067 25 H 4.447445 3.172517 2.624970 6.534469 7.315614 26 H 3.903702 2.614233 2.472161 5.888705 6.514394 27 H 6.726056 5.557491 5.683448 8.241544 8.621404 28 H 5.824321 4.986476 5.471315 6.884931 7.217654 29 H 7.370158 6.375922 6.670883 8.570211 8.890844 30 O 6.854138 6.440549 7.265473 7.106066 7.095770 31 H 7.486673 7.195886 8.069403 7.496258 7.395356 32 O 8.827333 8.133225 8.730635 9.414441 9.461289 33 H 9.614292 8.898367 9.484778 10.190756 10.197694 34 O 8.307630 7.830006 8.654822 8.514286 8.340408 16 17 18 19 20 16 H 0.000000 17 H 3.690390 0.000000 18 H 5.393934 2.520338 0.000000 19 C 6.748839 5.539232 3.630273 0.000000 20 C 8.148725 6.477656 4.204535 1.532330 0.000000 21 O 8.912153 7.481075 5.177709 2.458721 1.422033 22 H 9.016276 7.947868 5.787110 2.601699 1.953059 23 H 8.796849 7.070156 4.869504 2.201939 1.101019 24 H 6.454984 5.145646 3.476545 1.096424 2.174215 25 H 6.827475 6.196319 4.524431 1.091309 2.216546 26 H 6.244513 5.261842 3.451793 2.179813 2.879406 27 H 8.885798 6.545922 4.027292 3.282941 2.174172 28 H 7.657566 5.075687 3.033540 3.003970 2.776640 29 H 9.328479 6.660353 4.391965 3.840688 2.836897 30 O 8.049409 4.748007 3.550082 5.377435 5.284338 31 H 8.461388 5.133029 4.329653 6.275654 6.215173 32 O 10.325019 7.039643 5.297959 6.233763 5.499142 33 H 11.110993 7.738114 5.968376 6.970945 6.117006 34 O 9.477580 5.865927 4.491624 6.803016 6.360899 21 22 23 24 25 21 O 0.000000 22 H 0.970239 0.000000 23 H 2.085587 2.392695 0.000000 24 H 3.381665 3.518245 2.428994 0.000000 25 H 2.674497 2.416750 2.755010 1.770994 0.000000 26 H 2.976926 3.259295 3.934172 3.044647 2.407319 27 H 2.400733 3.363096 2.781178 3.854429 4.123921 28 H 4.118844 4.725100 2.739335 2.545331 4.040028 29 H 3.831497 4.558668 2.536303 3.741174 4.798669 30 O 6.547568 7.235954 5.253706 4.786179 6.415703 31 H 7.495240 8.167961 6.118344 5.612059 7.290770 32 O 6.508931 7.285573 5.231378 5.887567 7.271348 33 H 6.990958 7.811153 5.876896 6.718234 8.008845 34 O 7.272729 8.153314 6.531386 6.578779 7.892988 26 27 28 29 30 26 H 0.000000 27 H 3.464404 0.000000 28 H 4.344151 3.072229 0.000000 29 H 5.074705 2.479312 1.785045 0.000000 30 O 6.299576 4.922040 2.559726 3.417056 0.000000 31 H 7.228601 5.865346 3.458270 4.231749 0.971410 32 O 7.244301 4.652411 3.358944 2.746056 2.507690 33 H 7.840997 5.001567 4.205411 3.347901 3.328449 34 O 7.099581 5.039375 4.246733 4.255036 2.656990 31 32 33 34 31 H 0.000000 32 O 2.787577 0.000000 33 H 3.519220 0.971969 0.000000 34 O 2.876431 2.604613 2.631643 0.000000 Stoichiometry C9H14N3O7P Framework group C1[X(C9H14N3O7P)] Deg. of freedom 96 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 3.473360 -1.216677 -0.059293 2 8 0 2.508309 -0.040304 -0.542006 3 6 0 1.980305 0.939972 0.374524 4 6 0 1.040383 1.849931 -0.405304 5 8 0 0.002218 1.080150 -1.026573 6 6 0 -1.263979 1.387115 -0.469225 7 7 0 -2.015038 0.134240 -0.268728 8 6 0 -1.447570 -1.089892 -0.416128 9 6 0 -2.189734 -2.219645 -0.248213 10 6 0 -3.575612 -2.035068 0.062670 11 7 0 -4.144606 -0.849933 0.199471 12 6 0 -3.403786 0.288542 0.058598 13 8 0 -3.834743 1.429702 0.193558 14 7 0 -4.372018 -3.127737 0.265006 15 1 0 -4.082588 -4.026916 -0.089401 16 1 0 -5.365863 -2.947528 0.308862 17 1 0 -1.744842 -3.201317 -0.356551 18 1 0 -0.396306 -1.096273 -0.676469 19 6 0 -0.979654 2.155149 0.829134 20 6 0 0.332659 2.874184 0.499197 21 8 0 0.133641 4.039777 -0.290716 22 1 0 -0.474082 4.625389 0.187924 23 1 0 0.922505 3.106540 1.399383 24 1 0 -0.832914 1.446999 1.653231 25 1 0 -1.801041 2.821780 1.097240 26 1 0 -1.848114 1.997184 -1.163956 27 1 0 1.596597 2.364746 -1.194897 28 1 0 1.451801 0.427385 1.185073 29 1 0 2.808176 1.520967 0.796862 30 8 0 2.571180 -1.873403 1.110479 31 1 0 3.004397 -2.645644 1.509982 32 8 0 4.655069 -0.511184 0.810022 33 1 0 5.461187 -0.452004 0.270211 34 8 0 3.959856 -2.085848 -1.144746 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4220028 0.1895133 0.1387961 Standard basis: 6-31G(d) (6D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 332 symmetry adapted basis functions of A symmetry. 332 basis functions, 640 primitive gaussians, 332 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1835.8992923299 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 332 RedAO= T EigKep= 1.17D-03 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-13362/484748/Gau-9705.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999997 0.001262 -0.001281 -0.001648 Ang= 0.28 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) = -1383.63492522 A.U. after 12 cycles NFock= 12 Conv=0.43D-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 0.001064116 -0.000004770 -0.000792693 2 8 -0.000505169 0.000325710 0.000858032 3 6 0.000014997 -0.000000373 -0.000108344 4 6 0.000502326 0.000367115 0.000038863 5 8 -0.000749186 0.000294365 0.000006930 6 6 0.000450878 -0.000675065 0.000095665 7 7 -0.000152714 0.000484504 0.000166983 8 6 0.000110240 -0.000122287 -0.000013452 9 6 -0.000138275 0.000228290 -0.000010204 10 6 0.000137615 -0.000774659 -0.000051518 11 7 -0.000199102 0.000200125 0.000042485 12 6 0.000425285 -0.000199790 -0.000197350 13 8 -0.000162877 -0.000064229 0.000161812 14 7 0.000149796 0.000616749 -0.000087316 15 1 -0.000063636 -0.000103324 0.000142681 16 1 -0.000098270 -0.000067602 0.000002584 17 1 0.000005550 -0.000026291 -0.000000673 18 1 -0.000004688 0.000001609 0.000005341 19 6 0.000046826 0.000382656 -0.000256042 20 6 -0.000140173 -0.000463085 -0.000478015 21 8 -0.000044743 0.000218055 0.000411216 22 1 0.000022098 -0.000009592 -0.000010562 23 1 0.000003465 -0.000062101 0.000008879 24 1 0.000176058 -0.000093572 0.000180904 25 1 -0.000007302 0.000057017 0.000063492 26 1 -0.000073542 -0.000044131 -0.000073954 27 1 -0.000122475 -0.000152171 -0.000074524 28 1 -0.000053595 0.000037137 -0.000017013 29 1 0.000061517 -0.000024628 0.000097704 30 8 -0.000339286 0.000095272 -0.000584695 31 1 -0.000059845 0.000080748 0.000097568 32 8 -0.000179374 -0.000286585 0.000609624 33 1 -0.000068447 -0.000078809 -0.000328119 34 8 -0.000008066 -0.000136287 0.000093710 ------------------------------------------------------------------- Cartesian Forces: Max 0.001064116 RMS 0.000290576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000915569 RMS 0.000161129 Search for a local minimum. Step number 22 out of a maximum of 192 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 20 21 22 DE= -1.24D-04 DEPred=-1.88D-04 R= 6.57D-01 TightC=F SS= 1.41D+00 RLast= 4.86D-01 DXNew= 1.5292D+00 1.4575D+00 Trust test= 6.57D-01 RLast= 4.86D-01 DXMaxT set to 1.46D+00 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 ITU= 1 0 Eigenvalues --- 0.00119 0.00213 0.00326 0.00404 0.00560 Eigenvalues --- 0.00796 0.01236 0.01341 0.01555 0.01575 Eigenvalues --- 0.01734 0.02016 0.02019 0.02311 0.02509 Eigenvalues --- 0.02643 0.02800 0.03099 0.03184 0.03655 Eigenvalues --- 0.04446 0.05235 0.05425 0.05560 0.05648 Eigenvalues --- 0.05835 0.05904 0.06243 0.06811 0.07118 Eigenvalues --- 0.07342 0.07641 0.08191 0.09198 0.11275 Eigenvalues --- 0.11944 0.12895 0.13714 0.13922 0.15357 Eigenvalues --- 0.15675 0.15918 0.16000 0.16009 0.16039 Eigenvalues --- 0.16107 0.16398 0.16506 0.17313 0.18439 Eigenvalues --- 0.19946 0.21568 0.22486 0.22724 0.23207 Eigenvalues --- 0.23942 0.24909 0.24942 0.25070 0.25366 Eigenvalues --- 0.27907 0.29334 0.30091 0.30644 0.31631 Eigenvalues --- 0.34021 0.34077 0.34090 0.34183 0.34257 Eigenvalues --- 0.34379 0.34570 0.35223 0.35781 0.36663 Eigenvalues --- 0.37271 0.39294 0.40961 0.42264 0.43136 Eigenvalues --- 0.43894 0.45226 0.45369 0.45669 0.46736 Eigenvalues --- 0.47922 0.48429 0.49660 0.51181 0.51774 Eigenvalues --- 0.52966 0.56192 0.57271 0.63092 0.75444 Eigenvalues --- 0.90075 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-4.75755413D-05. 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: 0.93556 0.19610 0.43104 -1.43152 2.43830 RFO-DIIS coefs: -1.56949 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03018415 RMS(Int)= 0.00051445 Iteration 2 RMS(Cart)= 0.00066809 RMS(Int)= 0.00007436 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00007436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01658 0.00089 -0.00052 0.00074 0.00022 3.01680 R2 3.05504 -0.00029 0.00208 -0.00117 0.00092 3.05596 R3 3.07617 -0.00050 -0.00099 -0.00049 -0.00149 3.07468 R4 2.78396 -0.00003 0.00014 0.00005 0.00019 2.78415 R5 2.72524 0.00011 0.00020 -0.00025 -0.00005 2.72519 R6 2.87810 0.00005 0.00040 -0.00075 -0.00036 2.87775 R7 2.06927 -0.00006 0.00011 0.00001 0.00012 2.06939 R8 2.07121 -0.00001 -0.00014 -0.00002 -0.00015 2.07106 R9 2.70985 0.00024 0.00020 0.00029 0.00047 2.71032 R10 2.90803 -0.00005 -0.00060 -0.00000 -0.00061 2.90742 R11 2.06825 -0.00005 -0.00005 -0.00011 -0.00015 2.06810 R12 2.67790 0.00060 -0.00020 0.00144 0.00123 2.67913 R13 2.78630 -0.00022 0.00018 -0.00058 -0.00039 2.78590 R14 2.90087 0.00015 0.00014 0.00038 0.00055 2.90142 R15 2.06668 -0.00004 -0.00010 -0.00016 -0.00026 2.06642 R16 2.56491 0.00001 0.00002 -0.00003 -0.00000 2.56491 R17 2.71199 0.00022 0.00006 0.00008 0.00013 2.71211 R18 2.57402 -0.00004 0.00003 -0.00014 -0.00009 2.57392 R19 2.04665 0.00000 0.00011 -0.00014 -0.00003 2.04662 R20 2.70658 0.00014 0.00009 0.00042 0.00052 2.70711 R21 2.04697 0.00000 0.00001 0.00003 0.00003 2.04701 R22 2.49774 0.00000 -0.00004 -0.00001 -0.00006 2.49768 R23 2.58356 -0.00044 -0.00020 -0.00114 -0.00134 2.58222 R24 2.58056 -0.00003 0.00004 -0.00005 -0.00003 2.58052 R25 2.31920 0.00006 -0.00002 0.00003 0.00001 2.31920 R26 1.90656 -0.00004 -0.00003 -0.00028 -0.00031 1.90625 R27 1.91052 0.00003 -0.00003 -0.00013 -0.00016 1.91036 R28 2.89568 -0.00019 0.00005 -0.00055 -0.00048 2.89520 R29 2.07194 -0.00002 0.00009 -0.00018 -0.00008 2.07186 R30 2.06228 0.00003 -0.00004 0.00028 0.00024 2.06252 R31 2.68725 0.00044 0.00008 0.00055 0.00063 2.68788 R32 2.08062 -0.00003 0.00007 -0.00016 -0.00009 2.08053 R33 1.83349 0.00001 -0.00008 0.00012 0.00003 1.83352 R34 1.83570 -0.00011 -0.00002 -0.00036 -0.00039 1.83531 R35 1.83676 0.00007 -0.00027 0.00018 -0.00009 1.83667 A1 1.75259 0.00092 0.00322 0.00023 0.00340 1.75598 A2 1.85560 -0.00027 -0.00697 0.00076 -0.00617 1.84944 A3 1.99503 -0.00027 0.00420 -0.00177 0.00242 1.99744 A4 1.76680 -0.00004 0.00470 0.00095 0.00562 1.77242 A5 2.06888 -0.00044 -0.00672 0.00002 -0.00668 2.06220 A6 1.99264 0.00019 0.00148 0.00015 0.00156 1.99420 A7 2.12950 -0.00026 0.00040 -0.00213 -0.00173 2.12777 A8 1.88248 0.00018 -0.00037 0.00011 -0.00028 1.88220 A9 1.90599 -0.00007 0.00154 -0.00145 0.00008 1.90607 A10 1.90569 0.00001 -0.00081 0.00102 0.00020 1.90589 A11 1.93995 -0.00000 -0.00106 0.00035 -0.00072 1.93924 A12 1.92489 -0.00013 0.00107 -0.00055 0.00050 1.92539 A13 1.90442 0.00002 -0.00030 0.00051 0.00022 1.90464 A14 1.92612 0.00008 0.00030 -0.00024 0.00009 1.92622 A15 1.96117 -0.00004 0.00034 0.00010 0.00050 1.96167 A16 1.91431 -0.00002 -0.00021 -0.00055 -0.00078 1.91353 A17 1.85354 -0.00000 0.00002 0.00011 -0.00002 1.85352 A18 1.88375 -0.00008 -0.00042 -0.00069 -0.00106 1.88268 A19 1.92270 0.00007 -0.00004 0.00126 0.00124 1.92394 A20 1.93928 -0.00017 0.00039 -0.00026 -0.00017 1.93912 A21 1.90135 0.00003 -0.00002 0.00088 0.00092 1.90226 A22 1.84995 -0.00002 0.00024 0.00096 0.00110 1.85105 A23 1.92649 -0.00008 -0.00002 -0.00119 -0.00119 1.92530 A24 1.98720 0.00007 -0.00038 0.00022 -0.00012 1.98708 A25 1.86326 -0.00004 -0.00030 -0.00042 -0.00076 1.86251 A26 1.93598 0.00004 0.00050 -0.00049 0.00002 1.93600 A27 2.13960 -0.00011 0.00036 0.00021 0.00034 2.13994 A28 2.01815 0.00025 0.00013 0.00008 -0.00002 2.01813 A29 2.12506 -0.00014 0.00029 -0.00030 -0.00031 2.12475 A30 2.10233 0.00011 -0.00001 0.00025 0.00022 2.10254 A31 2.02332 -0.00006 0.00072 -0.00070 0.00002 2.02335 A32 2.15751 -0.00005 -0.00069 0.00044 -0.00025 2.15726 A33 2.03430 0.00004 0.00008 0.00008 0.00014 2.03445 A34 2.11245 0.00001 0.00011 -0.00002 0.00010 2.11254 A35 2.13639 -0.00005 -0.00018 -0.00006 -0.00024 2.13615 A36 2.15863 -0.00015 -0.00005 -0.00039 -0.00049 2.15815 A37 2.08609 0.00000 -0.00003 0.00005 0.00005 2.08613 A38 2.03816 0.00015 0.00010 0.00034 0.00046 2.03862 A39 2.09823 0.00015 0.00021 0.00022 0.00030 2.09853 A40 2.04751 -0.00001 0.00007 0.00014 0.00012 2.04763 A41 2.05428 0.00007 -0.00012 0.00000 -0.00008 2.05420 A42 2.18140 -0.00006 0.00006 -0.00014 -0.00004 2.18136 A43 2.08656 0.00005 0.00336 -0.00121 0.00178 2.08834 A44 2.02261 0.00000 0.00314 -0.00141 0.00135 2.02396 A45 2.04441 -0.00012 0.00316 -0.00176 0.00096 2.04537 A46 1.78369 0.00000 0.00059 0.00036 0.00084 1.78452 A47 1.91491 0.00006 -0.00006 0.00107 0.00103 1.91594 A48 1.95412 -0.00001 -0.00017 -0.00056 -0.00068 1.95344 A49 1.92868 0.00004 0.00004 0.00082 0.00088 1.92955 A50 1.99418 -0.00002 -0.00008 -0.00083 -0.00088 1.99330 A51 1.88663 -0.00006 -0.00027 -0.00070 -0.00099 1.88564 A52 1.78043 0.00021 -0.00049 0.00155 0.00096 1.78139 A53 1.85817 -0.00001 -0.00028 0.00029 0.00003 1.85820 A54 1.95481 -0.00005 -0.00007 0.00036 0.00033 1.95514 A55 1.96532 -0.00006 0.00038 -0.00063 -0.00024 1.96508 A56 1.96253 -0.00009 0.00023 -0.00072 -0.00045 1.96208 A57 1.93495 0.00002 0.00016 -0.00061 -0.00047 1.93447 A58 1.88427 -0.00004 -0.00029 -0.00003 -0.00032 1.88394 A59 1.95157 -0.00015 -0.00242 -0.00245 -0.00487 1.94670 A60 1.90908 -0.00009 0.00241 -0.00188 0.00054 1.90962 D1 0.95180 0.00010 0.01155 -0.00076 0.01085 0.96265 D2 -0.88217 -0.00011 0.00734 -0.00207 0.00529 -0.87688 D3 -3.09691 0.00005 0.00806 -0.00161 0.00639 -3.09052 D4 3.11010 0.00006 -0.04812 0.00183 -0.04619 3.06390 D5 -1.26836 0.00001 -0.05309 0.00294 -0.05026 -1.31863 D6 0.92503 -0.00005 -0.05186 0.00392 -0.04793 0.87710 D7 -1.78827 0.00025 -0.06303 -0.00231 -0.06526 -1.85353 D8 2.67124 -0.00065 -0.06595 -0.00311 -0.06915 2.60209 D9 0.42790 -0.00018 -0.06193 -0.00392 -0.06584 0.36206 D10 -3.08218 -0.00002 0.02438 0.00177 0.02616 -3.05602 D11 -0.97193 0.00004 0.02374 0.00142 0.02516 -0.94676 D12 1.10911 0.00003 0.02383 0.00179 0.02560 1.13471 D13 1.00038 -0.00001 0.00312 0.00101 0.00416 1.00455 D14 3.06556 0.00001 0.00349 0.00106 0.00452 3.07009 D15 -1.07277 0.00006 0.00355 0.00235 0.00590 -1.06687 D16 -1.08850 -0.00003 0.00214 0.00251 0.00467 -1.08383 D17 0.97668 -0.00001 0.00251 0.00255 0.00503 0.98171 D18 3.12153 0.00004 0.00257 0.00384 0.00640 3.12794 D19 3.08011 0.00003 0.00248 0.00200 0.00453 3.08464 D20 -1.13789 0.00005 0.00286 0.00205 0.00489 -1.13301 D21 1.00696 0.00010 0.00292 0.00334 0.00626 1.01322 D22 1.98770 -0.00003 -0.00503 -0.00062 -0.00566 1.98205 D23 -0.14226 -0.00002 -0.00561 -0.00067 -0.00630 -0.14857 D24 -2.20379 -0.00006 -0.00534 -0.00186 -0.00720 -2.21100 D25 -1.63578 -0.00002 0.00292 -0.00148 0.00142 -1.63435 D26 2.58431 -0.00005 0.00283 -0.00159 0.00125 2.58556 D27 0.46668 -0.00003 0.00286 -0.00124 0.00161 0.46830 D28 0.47172 0.00005 0.00348 -0.00165 0.00182 0.47354 D29 -1.59137 0.00002 0.00340 -0.00176 0.00164 -1.58973 D30 2.57419 0.00004 0.00342 -0.00141 0.00201 2.57619 D31 2.50728 -0.00002 0.00296 -0.00176 0.00118 2.50846 D32 0.44418 -0.00004 0.00288 -0.00187 0.00100 0.44518 D33 -1.67344 -0.00002 0.00291 -0.00152 0.00137 -1.67207 D34 -2.39739 -0.00001 0.00565 0.00168 0.00733 -2.39006 D35 -0.25235 0.00008 0.00532 0.00302 0.00836 -0.24400 D36 1.84527 0.00007 0.00605 0.00236 0.00839 1.85366 D37 0.16222 0.00007 0.00326 0.00277 0.00601 0.16823 D38 -2.95041 0.00008 0.00259 0.00309 0.00561 -2.94480 D39 -1.89819 0.00004 0.00318 0.00081 0.00407 -1.89412 D40 1.27236 0.00005 0.00251 0.00113 0.00366 1.27603 D41 2.24260 -0.00003 0.00305 0.00159 0.00467 2.24727 D42 -0.87003 -0.00002 0.00238 0.00191 0.00426 -0.86577 D43 0.53877 -0.00007 -0.00277 -0.00412 -0.00691 0.53186 D44 -1.50795 -0.00014 -0.00309 -0.00570 -0.00879 -1.51674 D45 2.68049 -0.00010 -0.00260 -0.00518 -0.00779 2.67270 D46 2.62850 -0.00002 -0.00283 -0.00225 -0.00510 2.62339 D47 0.58177 -0.00008 -0.00315 -0.00383 -0.00698 0.57479 D48 -1.51297 -0.00005 -0.00266 -0.00331 -0.00599 -1.51896 D49 -1.55265 0.00002 -0.00316 -0.00300 -0.00615 -1.55881 D50 2.68381 -0.00005 -0.00348 -0.00458 -0.00804 2.67577 D51 0.58907 -0.00001 -0.00299 -0.00406 -0.00704 0.58203 D52 -3.11688 0.00005 0.00025 0.00075 0.00107 -3.11581 D53 0.01686 0.00002 0.00123 -0.00093 0.00034 0.01720 D54 -0.00600 0.00004 0.00112 0.00041 0.00151 -0.00449 D55 3.12774 0.00001 0.00210 -0.00126 0.00078 3.12852 D56 3.09734 -0.00008 -0.00055 -0.00057 -0.00110 3.09624 D57 -0.04710 0.00014 -0.00047 0.00089 0.00043 -0.04666 D58 -0.01556 -0.00007 -0.00129 -0.00026 -0.00151 -0.01707 D59 3.12320 0.00015 -0.00121 0.00120 0.00002 3.12321 D60 0.01788 -0.00001 -0.00009 -0.00057 -0.00067 0.01721 D61 -3.13382 -0.00002 -0.00031 -0.00056 -0.00089 -3.13471 D62 -3.11523 0.00002 -0.00112 0.00125 0.00012 -3.11511 D63 0.01625 0.00002 -0.00134 0.00125 -0.00010 0.01616 D64 -0.00928 0.00002 -0.00075 0.00065 -0.00013 -0.00940 D65 -3.12331 -0.00002 -0.00191 0.00065 -0.00128 -3.12459 D66 -3.14061 0.00002 -0.00053 0.00064 0.00009 -3.14052 D67 0.02854 -0.00002 -0.00169 0.00064 -0.00106 0.02748 D68 -0.01248 -0.00005 0.00062 -0.00052 0.00009 -0.01239 D69 3.10225 -0.00001 0.00175 -0.00053 0.00120 3.10345 D70 -0.34743 -0.00009 0.01019 -0.00426 0.00601 -0.34142 D71 -2.94945 0.00008 -0.00668 0.00462 -0.00215 -2.95161 D72 2.81985 -0.00012 0.00910 -0.00425 0.00496 2.82481 D73 0.21783 0.00004 -0.00776 0.00463 -0.00321 0.21462 D74 0.02414 0.00007 0.00035 0.00031 0.00070 0.02484 D75 -3.11438 -0.00016 0.00027 -0.00126 -0.00095 -3.11534 D76 -0.60020 -0.00003 -0.00048 0.00338 0.00293 -0.59728 D77 1.38481 0.00005 -0.00093 0.00431 0.00339 1.38820 D78 -2.69727 -0.00005 -0.00022 0.00238 0.00218 -2.69508 D79 1.43663 0.00006 -0.00023 0.00516 0.00493 1.44156 D80 -2.86155 0.00013 -0.00067 0.00609 0.00540 -2.85615 D81 -0.66044 0.00004 0.00004 0.00416 0.00419 -0.65625 D82 -2.71448 -0.00001 -0.00062 0.00426 0.00367 -2.71081 D83 -0.72947 0.00007 -0.00106 0.00519 0.00413 -0.72534 D84 1.47164 -0.00003 -0.00035 0.00326 0.00292 1.47457 D85 2.93235 0.00010 -0.00190 0.00195 0.00000 2.93235 D86 0.99531 -0.00012 -0.00133 0.00025 -0.00104 0.99427 D87 -1.22058 0.00003 -0.00207 0.00221 0.00014 -1.22044 Item Value Threshold Converged? Maximum Force 0.000916 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.180376 0.001800 NO RMS Displacement 0.030327 0.001200 NO Predicted change in Energy=-2.102864D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.197873 0.137767 -0.121425 2 8 0 0.180002 0.101141 1.474478 3 6 0 1.391238 0.185883 2.252558 4 6 0 1.019038 -0.002014 3.717207 5 8 0 0.350570 -1.256933 3.905262 6 6 0 1.133637 -2.139692 4.691080 7 7 0 1.084157 -3.486330 4.093180 8 6 0 0.541790 -3.725001 2.872065 9 6 0 0.492121 -4.991794 2.374088 10 6 0 1.015451 -6.030094 3.210884 11 7 0 1.538182 -5.814377 4.405518 12 6 0 1.616208 -4.545057 4.902985 13 8 0 2.106939 -4.242910 5.986535 14 7 0 1.014117 -7.320998 2.762823 15 1 0 0.400049 -7.586615 2.007885 16 1 0 1.233164 -8.028528 3.450843 17 1 0 0.067117 -5.191999 1.398038 18 1 0 0.157321 -2.859170 2.347224 19 6 0 2.542792 -1.531741 4.735996 20 6 0 2.252449 -0.030729 4.636432 21 8 0 1.843256 0.530169 5.877834 22 1 0 2.538513 0.350953 6.530441 23 1 0 3.097235 0.533057 4.211440 24 1 0 3.120742 -1.870437 3.868064 25 1 0 3.084172 -1.824028 5.637501 26 1 0 0.713544 -2.226565 5.696925 27 1 0 0.334125 0.793138 4.027561 28 1 0 2.088186 -0.590552 1.919989 29 1 0 1.849775 1.169486 2.099625 30 8 0 1.215408 -1.079166 -0.435823 31 1 0 1.289865 -1.244195 -1.390003 32 8 0 1.098995 1.429617 -0.529350 33 1 0 0.518911 2.138470 -0.854412 34 8 0 -1.135737 0.108107 -0.746923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.596423 0.000000 3 C 2.657486 1.442111 0.000000 4 C 3.927970 2.396760 1.522838 0.000000 5 O 4.264119 2.789654 2.428197 1.434237 0.000000 6 C 5.405801 4.034511 3.379504 2.351856 1.417732 7 N 5.628719 4.532664 4.119143 3.505147 2.354501 8 C 4.899004 4.089438 4.049737 3.847423 2.682428 9 C 5.711967 5.181187 5.256570 5.194181 4.039024 10 C 7.057990 6.426906 6.300633 6.049308 4.869013 11 N 7.597213 6.740104 6.376516 5.875955 4.736134 12 C 7.013216 5.950168 5.427446 4.733066 3.661836 13 O 7.755130 6.553054 5.836867 4.931386 4.041359 14 N 8.038551 7.579164 7.533648 7.380948 6.206314 15 H 8.015043 7.709380 7.839264 7.799430 6.608128 16 H 8.973366 8.432477 8.302856 8.033786 6.843972 17 H 5.543669 5.294895 5.604027 5.763736 4.674533 18 H 3.882977 3.086364 3.286923 3.283710 2.243210 19 C 5.646277 4.345870 3.231683 2.387430 2.360397 20 C 5.185256 3.782907 2.543907 1.538539 2.378094 21 O 6.233167 4.726523 3.669534 2.372944 3.051702 22 H 7.054883 5.584599 4.432130 3.216780 3.776765 23 H 5.228411 4.023402 2.620720 2.202151 3.292716 24 H 5.337796 4.273678 3.135202 2.816189 2.837538 25 H 6.733839 5.428742 4.285278 3.357386 3.285548 26 H 6.301522 4.850973 4.259441 2.993532 2.069297 27 H 4.202638 2.649689 2.153343 1.094391 2.053782 28 H 2.875952 2.078000 1.095075 2.172430 2.721155 29 H 2.954029 2.078536 1.095955 2.163125 3.375715 30 O 1.617142 2.472739 2.976349 4.294936 4.429962 31 H 2.170612 3.353651 3.914544 5.263075 5.377943 32 O 1.627052 2.573853 3.061256 4.482098 5.238652 33 H 2.154797 3.112763 3.771844 5.072622 5.849068 34 O 1.473310 2.581829 3.922823 4.958189 5.071023 6 7 8 9 10 6 C 0.000000 7 N 1.474235 0.000000 8 C 2.484413 1.357294 0.000000 9 C 3.730212 2.360551 1.362062 0.000000 10 C 4.164154 2.693307 2.377521 1.432539 0.000000 11 N 3.707899 2.392383 2.776646 2.428496 1.321716 12 C 2.462430 1.435188 2.439569 2.803295 2.330118 13 O 2.655004 2.281072 3.523896 4.027187 3.477012 14 N 5.529773 4.059486 3.628528 2.418426 1.366452 15 H 6.116099 4.650676 3.959666 2.622151 2.061233 16 H 6.018844 4.589810 4.396967 3.306100 2.024529 17 H 4.614995 3.347755 2.133109 1.083229 2.210916 18 H 2.639034 2.073816 1.083023 2.158911 3.396624 19 C 1.535363 2.522151 3.505515 4.664314 4.989380 20 C 2.387981 3.687983 4.437003 5.729671 6.289256 21 O 3.006676 4.460212 5.369817 6.677865 7.129863 22 H 3.400035 4.772854 5.829582 7.071629 7.352343 23 H 3.351023 4.496882 5.143470 6.378594 6.957721 24 H 2.167589 2.609496 3.329027 4.345628 4.708172 25 H 2.190877 3.024605 4.210112 5.234819 5.278169 26 H 1.093502 2.072766 3.202287 4.328598 4.553941 27 H 3.111425 4.345193 4.668177 6.018669 6.905625 28 H 3.315109 3.757176 3.622508 4.703676 5.692609 29 H 4.263702 5.122212 5.124792 6.315055 7.332458 30 O 5.236080 5.130646 4.289094 4.871078 6.152247 31 H 6.148650 5.927460 4.987910 5.371152 6.644418 32 O 6.324085 6.747928 6.200822 7.073384 8.345275 33 H 7.030863 7.512426 6.947478 7.827170 9.137758 34 O 6.306706 6.424524 5.532079 6.196743 7.613761 11 12 13 14 15 11 N 0.000000 12 C 1.365553 0.000000 13 O 2.300567 1.227270 0.000000 14 N 2.289759 3.556495 4.589249 0.000000 15 H 3.191366 4.371695 5.470237 1.008743 0.000000 16 H 2.430412 3.793416 4.639409 1.010916 1.723802 17 H 3.405337 3.886241 5.110377 2.700386 2.493380 18 H 3.857019 3.391530 4.354346 4.562316 4.745820 19 C 4.411284 3.156978 3.017325 6.304423 6.978211 20 C 5.832160 4.566729 4.425655 7.628362 8.211703 21 O 6.520280 5.172988 4.781593 8.487143 9.107225 22 H 6.597519 5.241199 4.646037 8.682025 9.382512 23 H 6.538977 5.334689 5.190521 8.253729 8.835131 24 H 4.283459 3.238561 3.338315 5.947104 6.598267 25 H 4.453173 3.177802 2.632071 6.539539 7.320248 26 H 3.901301 2.611617 2.468009 5.886640 6.514401 27 H 6.726950 5.559354 5.687022 8.240215 8.619959 28 H 5.811085 4.975856 5.465974 6.867525 7.197391 29 H 7.361289 6.369409 6.668450 8.557246 8.875777 30 O 6.779748 6.377766 7.214623 7.016574 6.998815 31 H 7.384869 7.113641 8.004575 7.365428 7.250083 32 O 8.776175 8.091631 8.697716 9.349805 9.392472 33 H 9.589241 8.889387 9.489067 10.139583 10.138252 34 O 8.292967 7.819629 8.647876 8.493044 8.316031 16 17 18 19 20 16 H 0.000000 17 H 3.690470 0.000000 18 H 5.394225 2.520155 0.000000 19 C 6.750924 5.537908 3.627502 0.000000 20 C 8.149193 6.473144 4.198823 1.532074 0.000000 21 O 8.917050 7.481073 5.176408 2.458581 1.422366 22 H 9.022392 7.948187 5.785695 2.600882 1.953147 23 H 8.795112 7.062090 4.860617 2.201354 1.100970 24 H 6.454387 5.143776 3.474538 1.096379 2.174591 25 H 6.833997 6.198298 4.523704 1.091437 2.215812 26 H 6.243208 5.262328 3.453993 2.179979 2.883500 27 H 8.886093 6.542748 4.024195 3.284075 2.174729 28 H 7.641863 5.052769 3.009552 3.003732 2.778390 29 H 9.317159 6.643688 4.376731 3.837624 2.835146 30 O 7.962419 4.647259 3.468907 5.358590 5.282276 31 H 8.334517 4.985323 4.225834 6.259423 6.222298 32 O 10.262379 6.973191 5.249297 6.211124 5.490753 33 H 11.064051 7.682020 5.946228 6.987074 6.153043 34 O 9.457154 5.842846 4.477777 6.803167 6.362358 21 22 23 24 25 21 O 0.000000 22 H 0.970256 0.000000 23 H 2.085507 2.392300 0.000000 24 H 3.381428 3.515937 2.428011 0.000000 25 H 2.672055 2.413634 2.754935 1.770423 0.000000 26 H 2.984722 3.266322 3.937532 3.044037 2.405294 27 H 2.402111 3.364411 2.781408 3.858147 4.123617 28 H 4.120746 4.727103 2.744344 2.549367 4.041454 29 H 3.831923 4.558124 2.533962 3.739500 4.795980 30 O 6.545717 7.233580 5.266649 4.772824 6.397840 31 H 7.501738 8.175394 6.148283 5.602817 7.276095 32 O 6.512675 7.285354 5.222248 5.857906 7.249633 33 H 7.047244 7.861938 5.906603 6.718827 8.026636 34 O 7.275984 8.155925 6.533300 6.582580 7.893139 26 27 28 29 30 26 H 0.000000 27 H 3.471216 0.000000 28 H 4.339519 3.071350 0.000000 29 H 5.075899 2.481083 1.785172 0.000000 30 O 6.259312 4.919754 2.559362 3.447804 0.000000 31 H 7.177865 5.866359 3.467076 4.279820 0.971205 32 O 7.230680 4.664287 3.325483 2.746424 2.513223 33 H 7.874733 5.067319 4.196127 3.381784 3.318660 34 O 7.098853 5.042367 4.241960 4.259418 2.652223 31 32 33 34 31 H 0.000000 32 O 2.815391 0.000000 33 H 3.510506 0.971923 0.000000 34 O 2.850583 2.605332 2.621410 0.000000 Stoichiometry C9H14N3O7P Framework group C1[X(C9H14N3O7P)] Deg. of freedom 96 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 3.455059 -1.218784 -0.059704 2 8 0 2.517122 -0.022266 -0.546722 3 6 0 1.982385 0.950411 0.373951 4 6 0 1.043367 1.862457 -0.404159 5 8 0 0.006817 1.094183 -1.030542 6 6 0 -1.260234 1.392947 -0.469038 7 7 0 -2.004172 0.136203 -0.267739 8 6 0 -1.429485 -1.085020 -0.411244 9 6 0 -2.165689 -2.218696 -0.243923 10 6 0 -3.553715 -2.041730 0.063051 11 7 0 -4.129315 -0.859484 0.196881 12 6 0 -3.394504 0.282933 0.056624 13 8 0 -3.832446 1.421832 0.188179 14 7 0 -4.344309 -3.138168 0.262996 15 1 0 -4.048019 -4.037309 -0.085315 16 1 0 -5.339258 -2.964479 0.306134 17 1 0 -1.715102 -3.198034 -0.350005 18 1 0 -0.377544 -1.086053 -0.668841 19 6 0 -0.978574 2.162475 0.829358 20 6 0 0.333206 2.883099 0.501966 21 8 0 0.133425 4.050774 -0.285273 22 1 0 -0.475755 4.634035 0.194417 23 1 0 0.921491 3.114425 1.403379 24 1 0 -0.833987 1.456090 1.655289 25 1 0 -1.801169 2.828932 1.094700 26 1 0 -1.849268 1.999455 -1.162532 27 1 0 1.601020 2.378948 -1.191529 28 1 0 1.450996 0.431065 1.178373 29 1 0 2.806601 1.530675 0.804162 30 8 0 2.514019 -1.894501 1.068569 31 1 0 2.914883 -2.701676 1.430530 32 8 0 4.616369 -0.534592 0.851635 33 1 0 5.452825 -0.526938 0.356743 34 8 0 3.963497 -2.075489 -1.145149 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4198134 0.1913416 0.1394944 Standard basis: 6-31G(d) (6D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 332 symmetry adapted basis functions of A symmetry. 332 basis functions, 640 primitive gaussians, 332 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1837.4758661693 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 332 RedAO= T EigKep= 1.17D-03 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-13362/484748/Gau-9705.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.001173 0.000745 -0.000012 Ang= -0.16 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) = -1383.63494969 A.U. after 11 cycles NFock= 11 Conv=0.39D-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 0.000569356 -0.000047690 -0.000300377 2 8 -0.000221815 0.000094053 0.000335600 3 6 0.000166257 -0.000159866 -0.000062912 4 6 0.000288601 0.000173339 0.000012224 5 8 -0.000314527 0.000079880 0.000104887 6 6 0.000210891 -0.000376939 0.000109227 7 7 -0.000100258 0.000311891 0.000005288 8 6 0.000046148 -0.000062680 0.000024254 9 6 -0.000044713 0.000099298 0.000006737 10 6 -0.000035705 -0.000205452 -0.000025891 11 7 -0.000100653 0.000134320 0.000075151 12 6 0.000231838 -0.000200663 -0.000079148 13 8 -0.000058402 -0.000045687 0.000092604 14 7 0.000290311 0.000240271 -0.000158249 15 1 -0.000141345 -0.000084357 0.000091412 16 1 -0.000090878 -0.000077466 0.000037047 17 1 0.000012743 -0.000005251 -0.000000638 18 1 -0.000004711 0.000003461 -0.000020792 19 6 -0.000012618 0.000220257 -0.000236655 20 6 -0.000098054 -0.000198945 -0.000201105 21 8 -0.000020879 0.000130316 0.000274047 22 1 0.000000038 0.000008711 -0.000018722 23 1 -0.000005978 -0.000026778 -0.000037968 24 1 0.000106560 -0.000067182 0.000101586 25 1 -0.000043780 0.000050195 0.000026341 26 1 -0.000065377 -0.000031470 -0.000031978 27 1 -0.000054402 -0.000078400 0.000011296 28 1 0.000041953 0.000071353 0.000047283 29 1 -0.000021047 0.000013466 0.000018127 30 8 -0.000423267 0.000063541 0.000097160 31 1 0.000150461 -0.000001315 -0.000085371 32 8 -0.000086329 -0.000068486 -0.000200457 33 1 -0.000137373 -0.000067226 0.000128825 34 8 -0.000033043 0.000111500 -0.000138833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000569356 RMS 0.000150288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000497767 RMS 0.000087626 Search for a local minimum. Step number 23 out of a maximum of 192 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 17 19 20 21 22 23 DE= -2.45D-05 DEPred=-2.10D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.55D-01 DXNew= 2.4511D+00 4.6553D-01 Trust test= 1.16D+00 RLast= 1.55D-01 DXMaxT set to 1.46D+00 ITU= 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 ITU= 1 1 0 Eigenvalues --- 0.00121 0.00172 0.00358 0.00433 0.00551 Eigenvalues --- 0.00710 0.01228 0.01339 0.01557 0.01576 Eigenvalues --- 0.01731 0.02006 0.02015 0.02311 0.02479 Eigenvalues --- 0.02556 0.02784 0.03006 0.03181 0.03648 Eigenvalues --- 0.04422 0.05244 0.05407 0.05590 0.05682 Eigenvalues --- 0.05831 0.05930 0.06228 0.06819 0.07027 Eigenvalues --- 0.07316 0.07640 0.08192 0.09155 0.11264 Eigenvalues --- 0.11951 0.12929 0.13697 0.13947 0.15126 Eigenvalues --- 0.15413 0.15837 0.15991 0.16006 0.16042 Eigenvalues --- 0.16105 0.16457 0.16465 0.17362 0.18432 Eigenvalues --- 0.19599 0.21596 0.22455 0.22781 0.22873 Eigenvalues --- 0.23704 0.24794 0.24993 0.25076 0.25377 Eigenvalues --- 0.27670 0.29351 0.30027 0.30710 0.31560 Eigenvalues --- 0.34013 0.34075 0.34090 0.34180 0.34260 Eigenvalues --- 0.34374 0.34580 0.35219 0.35781 0.36640 Eigenvalues --- 0.36762 0.39181 0.40955 0.42187 0.43244 Eigenvalues --- 0.43761 0.45226 0.45343 0.45683 0.46565 Eigenvalues --- 0.47821 0.48313 0.49218 0.50864 0.51597 Eigenvalues --- 0.52774 0.53001 0.56973 0.62913 0.75448 Eigenvalues --- 0.90029 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.93109194D-05. 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: 2.05107 -0.35251 -2.00000 0.83241 0.25490 RFO-DIIS coefs: 0.12682 -0.42602 0.51333 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.04504402 RMS(Int)= 0.00070287 Iteration 2 RMS(Cart)= 0.00114985 RMS(Int)= 0.00001993 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00001992 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01680 0.00050 0.00120 0.00003 0.00123 3.01803 R2 3.05596 -0.00022 0.00101 0.00005 0.00106 3.05702 R3 3.07468 -0.00021 -0.00202 0.00039 -0.00163 3.07305 R4 2.78415 0.00009 0.00020 0.00018 0.00038 2.78453 R5 2.72519 0.00024 0.00049 0.00011 0.00060 2.72579 R6 2.87775 0.00015 0.00050 0.00015 0.00065 2.87840 R7 2.06939 -0.00004 -0.00009 0.00017 0.00008 2.06947 R8 2.07106 0.00000 -0.00024 0.00009 -0.00015 2.07091 R9 2.71032 0.00016 0.00062 -0.00002 0.00061 2.71092 R10 2.90742 -0.00008 -0.00092 -0.00054 -0.00144 2.90597 R11 2.06810 -0.00002 -0.00026 0.00008 -0.00019 2.06791 R12 2.67913 0.00022 0.00136 -0.00059 0.00076 2.67989 R13 2.78590 -0.00012 0.00011 0.00027 0.00038 2.78628 R14 2.90142 0.00007 0.00092 0.00005 0.00096 2.90237 R15 2.06642 -0.00000 -0.00044 0.00015 -0.00029 2.06613 R16 2.56491 0.00000 -0.00009 -0.00002 -0.00011 2.56480 R17 2.71211 0.00020 -0.00032 0.00053 0.00021 2.71232 R18 2.57392 -0.00004 -0.00006 0.00004 -0.00002 2.57391 R19 2.04662 0.00001 -0.00009 0.00012 0.00002 2.04664 R20 2.70711 0.00003 0.00059 -0.00045 0.00015 2.70725 R21 2.04701 -0.00000 0.00003 -0.00004 -0.00000 2.04700 R22 2.49768 0.00004 -0.00028 0.00022 -0.00006 2.49762 R23 2.58222 -0.00006 -0.00089 0.00122 0.00033 2.58255 R24 2.58052 -0.00006 0.00030 -0.00031 -0.00001 2.58051 R25 2.31920 0.00005 0.00007 -0.00002 0.00005 2.31926 R26 1.90625 0.00004 -0.00023 0.00053 0.00029 1.90654 R27 1.91036 0.00006 -0.00006 0.00041 0.00036 1.91071 R28 2.89520 -0.00007 -0.00057 0.00025 -0.00032 2.89488 R29 2.07186 -0.00000 -0.00013 0.00005 -0.00009 2.07177 R30 2.06252 -0.00001 0.00030 -0.00023 0.00007 2.06258 R31 2.68788 0.00028 0.00074 0.00001 0.00075 2.68863 R32 2.08053 -0.00000 -0.00011 0.00010 -0.00001 2.08052 R33 1.83352 -0.00001 0.00005 -0.00011 -0.00006 1.83346 R34 1.83531 0.00010 -0.00022 0.00034 0.00012 1.83543 R35 1.83667 -0.00001 -0.00014 0.00009 -0.00005 1.83662 A1 1.75598 -0.00003 0.00593 -0.00142 0.00444 1.76043 A2 1.84944 0.00010 -0.00467 0.00134 -0.00330 1.84613 A3 1.99744 0.00007 0.00095 0.00033 0.00125 1.99869 A4 1.77242 0.00024 0.00411 -0.00172 0.00232 1.77474 A5 2.06220 -0.00004 -0.00700 0.00167 -0.00531 2.05689 A6 1.99420 -0.00028 0.00145 -0.00043 0.00097 1.99517 A7 2.12777 -0.00000 -0.00085 -0.00027 -0.00112 2.12665 A8 1.88220 0.00013 0.00043 -0.00047 -0.00004 1.88216 A9 1.90607 0.00005 0.00171 0.00071 0.00242 1.90849 A10 1.90589 -0.00009 -0.00128 -0.00033 -0.00163 1.90426 A11 1.93924 -0.00005 -0.00009 -0.00013 -0.00022 1.93902 A12 1.92539 -0.00004 -0.00027 0.00031 0.00004 1.92543 A13 1.90464 0.00001 -0.00047 -0.00010 -0.00057 1.90407 A14 1.92622 0.00005 0.00150 0.00058 0.00209 1.92831 A15 1.96167 -0.00003 0.00085 -0.00033 0.00051 1.96219 A16 1.91353 0.00002 -0.00129 0.00038 -0.00091 1.91263 A17 1.85352 -0.00000 -0.00060 -0.00016 -0.00079 1.85274 A18 1.88268 -0.00005 -0.00200 -0.00000 -0.00200 1.88068 A19 1.92394 0.00000 0.00147 -0.00046 0.00101 1.92495 A20 1.93912 -0.00005 -0.00004 0.00077 0.00068 1.93980 A21 1.90226 -0.00002 0.00192 -0.00092 0.00103 1.90329 A22 1.85105 -0.00005 0.00182 -0.00044 0.00135 1.85240 A23 1.92530 -0.00002 -0.00184 0.00005 -0.00180 1.92350 A24 1.98708 0.00007 -0.00086 -0.00002 -0.00087 1.98620 A25 1.86251 -0.00001 -0.00139 0.00048 -0.00092 1.86158 A26 1.93600 0.00004 0.00034 0.00081 0.00115 1.93715 A27 2.13994 -0.00013 0.00045 -0.00020 0.00023 2.14017 A28 2.01813 0.00021 -0.00022 0.00040 0.00016 2.01829 A29 2.12475 -0.00008 -0.00013 -0.00019 -0.00034 2.12441 A30 2.10254 0.00007 0.00010 0.00011 0.00021 2.10275 A31 2.02335 -0.00002 -0.00013 0.00058 0.00045 2.02380 A32 2.15726 -0.00005 0.00003 -0.00068 -0.00065 2.15661 A33 2.03445 0.00002 0.00018 0.00003 0.00021 2.03466 A34 2.11254 -0.00000 0.00016 -0.00003 0.00013 2.11268 A35 2.13615 -0.00002 -0.00034 0.00000 -0.00033 2.13581 A36 2.15815 -0.00006 -0.00050 0.00000 -0.00050 2.15765 A37 2.08613 0.00001 -0.00016 0.00031 0.00015 2.08629 A38 2.03862 0.00005 0.00067 -0.00034 0.00033 2.03895 A39 2.09853 0.00008 0.00023 0.00012 0.00034 2.09887 A40 2.04763 -0.00003 0.00011 -0.00008 0.00003 2.04766 A41 2.05420 0.00007 0.00016 -0.00011 0.00004 2.05423 A42 2.18136 -0.00004 -0.00025 0.00019 -0.00007 2.18129 A43 2.08834 -0.00001 -0.00175 -0.00032 -0.00208 2.08627 A44 2.02396 0.00000 -0.00211 0.00019 -0.00193 2.02204 A45 2.04537 -0.00008 -0.00269 -0.00042 -0.00312 2.04226 A46 1.78452 0.00004 0.00109 0.00102 0.00208 1.78660 A47 1.91594 0.00003 0.00140 -0.00010 0.00131 1.91725 A48 1.95344 -0.00003 -0.00086 -0.00058 -0.00142 1.95202 A49 1.92955 0.00001 0.00102 0.00030 0.00131 1.93087 A50 1.99330 -0.00002 -0.00091 -0.00047 -0.00136 1.99194 A51 1.88564 -0.00002 -0.00148 -0.00013 -0.00162 1.88402 A52 1.78139 0.00006 0.00104 -0.00070 0.00033 1.78171 A53 1.85820 0.00002 0.00025 -0.00020 0.00004 1.85824 A54 1.95514 -0.00004 0.00046 -0.00058 -0.00011 1.95502 A55 1.96508 -0.00001 -0.00056 0.00081 0.00026 1.96534 A56 1.96208 -0.00003 -0.00038 0.00004 -0.00034 1.96173 A57 1.93447 0.00000 -0.00063 0.00051 -0.00012 1.93436 A58 1.88394 -0.00002 0.00002 -0.00038 -0.00036 1.88359 A59 1.94670 0.00015 -0.00574 0.00153 -0.00421 1.94249 A60 1.90962 -0.00031 -0.00166 -0.00005 -0.00171 1.90790 D1 0.96265 0.00016 0.01907 -0.00185 0.01729 0.97994 D2 -0.87688 -0.00012 0.01405 0.00013 0.01416 -0.86273 D3 -3.09052 0.00013 0.01524 -0.00059 0.01460 -3.07591 D4 3.06390 0.00002 -0.06408 0.01680 -0.04717 3.01673 D5 -1.31863 0.00019 -0.06603 0.01735 -0.04878 -1.36741 D6 0.87710 -0.00001 -0.06550 0.01647 -0.04903 0.82806 D7 -1.85353 0.00010 -0.04810 0.00429 -0.04375 -1.89728 D8 2.60209 0.00002 -0.05436 0.00604 -0.04840 2.55369 D9 0.36206 0.00007 -0.04951 0.00547 -0.04403 0.31803 D10 -3.05602 0.00002 0.03394 -0.00250 0.03144 -3.02458 D11 -0.94676 0.00006 0.03510 -0.00252 0.03257 -0.91420 D12 1.13471 0.00004 0.03476 -0.00242 0.03234 1.16706 D13 1.00455 0.00007 0.01105 -0.00121 0.00982 1.01437 D14 3.07009 0.00008 0.01181 -0.00125 0.01057 3.08065 D15 -1.06687 0.00008 0.01336 -0.00180 0.01157 -1.05530 D16 -1.08383 -0.00004 0.00874 -0.00171 0.00702 -1.07682 D17 0.98171 -0.00003 0.00950 -0.00175 0.00776 0.98946 D18 3.12794 -0.00003 0.01106 -0.00230 0.00876 3.13669 D19 3.08464 0.00001 0.00958 -0.00172 0.00785 3.09249 D20 -1.13301 0.00002 0.01034 -0.00175 0.00860 -1.12441 D21 1.01322 0.00002 0.01189 -0.00230 0.00960 1.02282 D22 1.98205 -0.00005 -0.01220 -0.00443 -0.01662 1.96542 D23 -0.14857 -0.00004 -0.01372 -0.00426 -0.01796 -0.16653 D24 -2.21100 -0.00002 -0.01411 -0.00363 -0.01773 -2.22873 D25 -1.63435 0.00000 0.00393 0.00165 0.00559 -1.62876 D26 2.58556 -0.00003 0.00400 0.00114 0.00514 2.59070 D27 0.46830 -0.00002 0.00433 0.00099 0.00532 0.47362 D28 0.47354 0.00005 0.00588 0.00206 0.00795 0.48149 D29 -1.58973 0.00002 0.00595 0.00155 0.00750 -1.58223 D30 2.57619 0.00002 0.00628 0.00140 0.00768 2.58388 D31 2.50846 -0.00001 0.00393 0.00173 0.00566 2.51412 D32 0.44518 -0.00004 0.00399 0.00122 0.00521 0.45040 D33 -1.67207 -0.00003 0.00432 0.00107 0.00540 -1.66668 D34 -2.39006 0.00002 0.01488 0.00531 0.02018 -2.36989 D35 -0.24400 0.00005 0.01601 0.00450 0.02052 -0.22348 D36 1.85366 0.00006 0.01649 0.00525 0.02172 1.87538 D37 0.16823 0.00001 0.00898 -0.00323 0.00574 0.17398 D38 -2.94480 0.00002 0.00791 -0.00372 0.00417 -2.94064 D39 -1.89412 0.00006 0.00589 -0.00203 0.00388 -1.89024 D40 1.27603 0.00006 0.00482 -0.00252 0.00230 1.27833 D41 2.24727 -0.00003 0.00703 -0.00340 0.00364 2.25091 D42 -0.86577 -0.00003 0.00597 -0.00389 0.00207 -0.86370 D43 0.53186 -0.00003 -0.01165 -0.00278 -0.01445 0.51741 D44 -1.51674 -0.00007 -0.01399 -0.00361 -0.01761 -1.53435 D45 2.67270 -0.00004 -0.01251 -0.00301 -0.01553 2.65717 D46 2.62339 -0.00005 -0.00853 -0.00423 -0.01278 2.61062 D47 0.57479 -0.00010 -0.01087 -0.00506 -0.01593 0.55885 D48 -1.51896 -0.00007 -0.00939 -0.00446 -0.01386 -1.53281 D49 -1.55881 0.00001 -0.01071 -0.00302 -0.01374 -1.57255 D50 2.67577 -0.00003 -0.01305 -0.00385 -0.01690 2.65887 D51 0.58203 -0.00000 -0.01157 -0.00325 -0.01482 0.56721 D52 -3.11581 0.00002 0.00112 -0.00091 0.00024 -3.11557 D53 0.01720 0.00001 0.00024 -0.00002 0.00023 0.01743 D54 -0.00449 0.00002 0.00231 -0.00038 0.00192 -0.00257 D55 3.12852 0.00001 0.00143 0.00051 0.00191 3.13043 D56 3.09624 -0.00004 -0.00202 0.00036 -0.00165 3.09459 D57 -0.04666 0.00006 0.00044 -0.00041 0.00004 -0.04662 D58 -0.01707 -0.00004 -0.00311 -0.00013 -0.00322 -0.02029 D59 3.12321 0.00006 -0.00065 -0.00089 -0.00153 3.12168 D60 0.01721 -0.00000 -0.00068 0.00069 0.00000 0.01721 D61 -3.13471 0.00000 -0.00032 0.00115 0.00082 -3.13388 D62 -3.11511 0.00000 0.00029 -0.00028 0.00001 -3.11511 D63 0.01616 0.00001 0.00066 0.00018 0.00083 0.01699 D64 -0.00940 0.00001 -0.00007 -0.00054 -0.00062 -0.01003 D65 -3.12459 -0.00001 -0.00058 0.00069 0.00011 -3.12448 D66 -3.14052 0.00000 -0.00044 -0.00100 -0.00146 3.14120 D67 0.02748 -0.00001 -0.00094 0.00022 -0.00073 0.02675 D68 -0.01239 -0.00003 -0.00080 0.00003 -0.00076 -0.01316 D69 3.10345 -0.00002 -0.00032 -0.00115 -0.00148 3.10198 D70 -0.34142 -0.00013 -0.00788 -0.00311 -0.01100 -0.35241 D71 -2.95161 0.00007 0.00548 -0.00191 0.00356 -2.94804 D72 2.82481 -0.00013 -0.00833 -0.00198 -0.01030 2.81450 D73 0.21462 0.00006 0.00503 -0.00077 0.00426 0.21887 D74 0.02484 0.00004 0.00227 0.00030 0.00258 0.02742 D75 -3.11534 -0.00007 -0.00038 0.00112 0.00075 -3.11458 D76 -0.59728 -0.00004 0.00327 0.00023 0.00350 -0.59377 D77 1.38820 0.00001 0.00388 -0.00005 0.00384 1.39203 D78 -2.69508 -0.00002 0.00228 0.00133 0.00361 -2.69147 D79 1.44156 0.00001 0.00590 0.00079 0.00669 1.44825 D80 -2.85615 0.00007 0.00652 0.00051 0.00702 -2.84913 D81 -0.65625 0.00004 0.00491 0.00188 0.00679 -0.64945 D82 -2.71081 -0.00002 0.00407 0.00051 0.00458 -2.70623 D83 -0.72534 0.00004 0.00468 0.00023 0.00492 -0.72042 D84 1.47457 0.00001 0.00308 0.00160 0.00469 1.47925 D85 2.93235 0.00005 -0.00217 0.00031 -0.00186 2.93049 D86 0.99427 -0.00004 -0.00326 0.00087 -0.00239 0.99188 D87 -1.22044 0.00001 -0.00182 -0.00023 -0.00204 -1.22248 Item Value Threshold Converged? Maximum Force 0.000498 0.000450 NO RMS Force 0.000088 0.000300 YES Maximum Displacement 0.252499 0.001800 NO RMS Displacement 0.045191 0.001200 NO Predicted change in Energy=-2.542198D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.192328 0.108790 -0.104285 2 8 0 0.173280 0.118116 1.492647 3 6 0 1.387627 0.188321 2.267909 4 6 0 1.016254 0.008365 3.734122 5 8 0 0.342732 -1.242783 3.931490 6 6 0 1.132502 -2.132688 4.703136 7 7 0 1.087119 -3.472378 4.089029 8 6 0 0.547510 -3.697956 2.864274 9 6 0 0.501350 -4.958859 2.351263 10 6 0 1.025284 -6.006174 3.176501 11 7 0 1.545964 -5.803080 4.374202 12 6 0 1.622005 -4.539419 4.886152 13 8 0 2.111555 -4.249094 5.973494 14 7 0 1.027496 -7.291807 2.713027 15 1 0 0.407711 -7.550068 1.960004 16 1 0 1.243841 -8.006065 3.395204 17 1 0 0.079223 -5.148406 1.371843 18 1 0 0.161988 -2.827163 2.348465 19 6 0 2.540347 -1.520769 4.752330 20 6 0 2.249427 -0.020064 4.652397 21 8 0 1.840770 0.541657 5.894058 22 1 0 2.535680 0.361005 6.546591 23 1 0 3.093987 0.543567 4.226764 24 1 0 3.123896 -1.859503 3.888224 25 1 0 3.078259 -1.811771 5.656366 26 1 0 0.714248 -2.234237 5.708204 27 1 0 0.333467 0.806841 4.040253 28 1 0 2.075652 -0.596513 1.936340 29 1 0 1.857031 1.166146 2.111492 30 8 0 1.150372 -1.162926 -0.390386 31 1 0 1.178038 -1.377812 -1.337179 32 8 0 1.150137 1.347854 -0.542250 33 1 0 0.604974 2.056448 -0.923401 34 8 0 -1.140850 0.121283 -0.731753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.597072 0.000000 3 C 2.657512 1.442428 0.000000 4 C 3.927124 2.397261 1.523182 0.000000 5 O 4.258738 2.797984 2.430507 1.434558 0.000000 6 C 5.386970 4.036516 3.373796 2.353000 1.418134 7 N 5.586528 4.524152 4.099695 3.499508 2.355849 8 C 4.840435 4.072323 4.020522 3.835775 2.684914 9 C 5.639705 5.159508 5.223590 5.181770 4.041225 10 C 6.989288 6.408447 6.271251 6.040339 4.870912 11 N 7.539190 6.726677 6.352828 5.870536 4.737095 12 C 6.968090 5.941995 5.409404 4.730375 3.662748 13 O 7.721009 6.550376 5.826327 4.933602 4.041834 14 N 7.962638 7.558173 7.502009 7.371247 6.208402 15 H 7.935099 7.685989 7.806261 7.787665 6.608542 16 H 8.899605 8.412380 8.272812 8.024821 6.844091 17 H 5.461672 5.268747 5.567361 5.748972 4.677085 18 H 3.825797 3.067119 3.256044 3.269562 2.246975 19 C 5.635190 4.349079 3.228328 2.387019 2.362322 20 C 5.184040 3.783318 2.543994 1.537775 2.377021 21 O 6.235772 4.725709 3.671395 2.372667 3.046311 22 H 7.056136 5.584109 4.433392 3.216052 3.770929 23 H 5.231314 4.023299 2.622018 2.201389 3.293575 24 H 5.329952 4.284378 3.135862 2.820431 2.849050 25 H 6.723262 5.431383 4.282551 3.355560 3.283603 26 H 6.288657 4.857688 4.261204 3.002911 2.068265 27 H 4.205281 2.643917 2.152910 1.094292 2.052528 28 H 2.865050 2.080043 1.095116 2.172608 2.720533 29 H 2.966295 2.077584 1.095878 2.163398 3.377637 30 O 1.617703 2.478223 2.991436 4.289694 4.397416 31 H 2.168327 3.354885 3.936160 5.259825 5.336183 32 O 1.626189 2.570469 3.049247 4.483248 5.232366 33 H 2.152812 3.127424 3.779802 5.104539 5.875684 34 O 1.473511 2.583583 3.923731 4.960835 5.080111 6 7 8 9 10 6 C 0.000000 7 N 1.474434 0.000000 8 C 2.484692 1.357236 0.000000 9 C 3.730536 2.360632 1.362053 0.000000 10 C 4.164853 2.693817 2.377735 1.432617 0.000000 11 N 3.708224 2.392495 2.776390 2.428212 1.321683 12 C 2.462815 1.435299 2.439383 2.803117 2.330312 13 O 2.655471 2.281220 3.523811 4.027045 3.477138 14 N 5.530648 4.060170 3.628916 2.418750 1.366626 15 H 6.115398 4.649935 3.959295 2.622254 2.060308 16 H 6.018275 4.589147 4.396199 3.305536 2.023651 17 H 4.615351 3.347839 2.133178 1.083228 2.210789 18 H 2.639823 2.074062 1.083036 2.158542 3.396621 19 C 1.535868 2.522026 3.503755 4.662949 4.989740 20 C 2.390246 3.686029 4.429536 5.722122 6.285722 21 O 3.011986 4.465265 5.369025 6.678407 7.136120 22 H 3.403783 4.778364 5.829875 7.073912 7.360691 23 H 3.352118 4.491581 5.131417 6.365215 6.948503 24 H 2.168953 2.605791 3.326582 4.341199 4.701659 25 H 2.190344 3.029653 4.214043 5.241024 5.287480 26 H 1.093349 2.072137 3.202845 4.328735 4.553435 27 H 3.117483 4.345352 4.660679 6.010338 6.902307 28 H 3.302200 3.725838 3.579836 4.656249 5.648513 29 H 4.257213 5.100914 5.093232 6.277822 7.298508 30 O 5.185047 5.040112 4.169248 4.727259 6.016259 31 H 6.087472 5.817148 4.840748 5.185211 6.466713 32 O 6.295121 6.684860 6.117823 6.969073 8.241749 33 H 7.034562 7.478291 6.889335 7.742654 9.054928 34 O 6.307656 6.412346 5.510767 6.165196 7.583687 11 12 13 14 15 11 N 0.000000 12 C 1.365545 0.000000 13 O 2.300543 1.227298 0.000000 14 N 2.290114 3.556903 4.589547 0.000000 15 H 3.189975 4.370453 5.468786 1.008898 0.000000 16 H 2.429580 3.792568 4.638463 1.011105 1.722452 17 H 3.405010 3.886053 5.110218 2.700401 2.494357 18 H 3.856823 3.391655 4.354714 4.562352 4.745220 19 C 4.412478 3.158086 3.019745 6.304947 6.978371 20 C 5.832282 4.568683 4.432719 7.624468 8.206208 21 O 6.530892 5.184695 4.799054 8.493735 9.110787 22 H 6.610201 5.254143 4.664905 8.691166 9.388829 23 H 6.534373 5.332754 5.194789 8.243475 8.823900 24 H 4.275259 3.230091 3.329164 5.940195 6.593802 25 H 4.463453 3.186529 2.641141 6.549784 7.329595 26 H 3.899737 2.610297 2.466271 5.886274 6.511607 27 H 6.728500 5.564024 5.697499 8.235976 8.612251 28 H 5.773394 4.945068 5.444378 6.821205 7.150840 29 H 7.333943 6.348814 6.656175 8.519797 8.837187 30 O 6.662494 6.282117 7.137736 6.870914 6.846274 31 H 7.234518 6.994478 7.909593 7.169531 7.039998 32 O 8.687004 8.021857 8.643210 9.233397 9.272837 33 H 9.524822 8.848204 9.465559 10.039522 10.031854 34 O 8.269693 7.804893 8.639367 8.457076 8.276063 16 17 18 19 20 16 H 0.000000 17 H 3.690059 0.000000 18 H 5.393245 2.519685 0.000000 19 C 6.751428 5.535754 3.625165 0.000000 20 C 8.146652 6.463104 4.188711 1.531906 0.000000 21 O 8.925477 7.478656 5.170927 2.458974 1.422763 22 H 9.033712 7.947692 5.781271 2.600090 1.953235 23 H 8.786964 7.045420 4.846282 2.200959 1.100965 24 H 6.446542 5.139950 3.475647 1.096334 2.175360 25 H 6.844503 6.203587 4.525248 1.091472 2.214753 26 H 6.240547 5.263047 3.456067 2.181140 2.893798 27 H 8.883252 6.530698 4.012173 3.285596 2.174717 28 H 7.597477 5.002411 2.967787 2.999999 2.781988 29 H 9.281884 6.601610 4.344634 3.828898 2.831477 30 O 7.820996 4.487412 3.353788 5.339252 5.286181 31 H 8.144539 4.771119 4.088637 6.241670 6.234290 32 O 10.149292 6.856530 5.173339 6.180151 5.483064 33 H 10.968712 7.579873 5.894998 6.982555 6.172977 34 O 9.421905 5.803733 4.458527 6.806079 6.364198 21 22 23 24 25 21 O 0.000000 22 H 0.970224 0.000000 23 H 2.085767 2.393038 0.000000 24 H 3.381619 3.513341 2.426983 0.000000 25 H 2.669550 2.409948 2.755291 1.769375 0.000000 26 H 3.001530 3.279603 3.946393 3.042886 2.402023 27 H 2.403930 3.366042 2.779311 3.862511 4.123449 28 H 4.124819 4.731055 2.753695 2.550257 4.039885 29 H 3.833804 4.558389 2.528249 3.730452 4.788060 30 O 6.548014 7.236234 5.292243 4.763036 6.379730 31 H 7.510950 8.186605 6.190317 5.596716 7.260085 32 O 6.523265 7.290079 5.212382 5.814805 7.219676 33 H 7.092216 7.899552 5.916773 6.695623 8.023315 34 O 7.277922 8.157734 6.534452 6.592098 7.895926 26 27 28 29 30 26 H 0.000000 27 H 3.489300 0.000000 28 H 4.331573 3.071003 0.000000 29 H 5.079852 2.484042 1.784780 0.000000 30 O 6.207311 4.917100 2.567220 3.490464 0.000000 31 H 7.112383 5.865388 3.483111 4.338904 0.971267 32 O 7.217309 4.686040 3.283374 2.752283 2.515369 33 H 7.899374 5.125729 4.168838 3.401597 3.308463 34 O 7.103725 5.041393 4.240263 4.261816 2.648664 31 32 33 34 31 H 0.000000 32 O 2.839357 0.000000 33 H 3.506245 0.971897 0.000000 34 O 2.826847 2.605573 2.613330 0.000000 Stoichiometry C9H14N3O7P Framework group C1[X(C9H14N3O7P)] Deg. of freedom 96 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 3.426655 -1.220525 -0.060247 2 8 0 2.525744 0.003947 -0.549805 3 6 0 1.976117 0.962842 0.377034 4 6 0 1.044090 1.882625 -0.401047 5 8 0 0.009029 1.123377 -1.041473 6 6 0 -1.258897 1.405357 -0.472302 7 7 0 -1.987686 0.139743 -0.269709 8 6 0 -1.398736 -1.074677 -0.412572 9 6 0 -2.121271 -2.216970 -0.244345 10 6 0 -3.511338 -2.056726 0.062948 11 7 0 -4.100508 -0.881224 0.196813 12 6 0 -3.379174 0.269828 0.057280 13 8 0 -3.830510 1.403409 0.189763 14 7 0 -4.288708 -3.162606 0.263925 15 1 0 -3.984514 -4.055891 -0.092982 16 1 0 -5.285757 -2.999386 0.303761 17 1 0 -1.658983 -3.190972 -0.349186 18 1 0 -0.346914 -1.063990 -0.670490 19 6 0 -0.981636 2.175789 0.827103 20 6 0 0.330426 2.898528 0.506355 21 8 0 0.132372 4.069615 -0.276962 22 1 0 -0.480211 4.649433 0.202503 23 1 0 0.915629 3.126666 1.410575 24 1 0 -0.841986 1.471010 1.655193 25 1 0 -1.805864 2.842075 1.087914 26 1 0 -1.857987 2.004978 -1.162923 27 1 0 1.608616 2.401882 -1.181533 28 1 0 1.436446 0.433453 1.169361 29 1 0 2.794002 1.539383 0.823814 30 8 0 2.430111 -1.927592 0.999905 31 1 0 2.792433 -2.771526 1.315907 32 8 0 4.550742 -0.577003 0.923013 33 1 0 5.415935 -0.600413 0.480886 34 8 0 3.975029 -2.049478 -1.148069 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4158331 0.1944457 0.1406902 Standard basis: 6-31G(d) (6D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 332 symmetry adapted basis functions of A symmetry. 332 basis functions, 640 primitive gaussians, 332 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1839.9903881989 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 332 RedAO= T EigKep= 1.17D-03 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-13362/484748/Gau-9705.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999997 -0.002151 0.001181 -0.000646 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) = -1383.63493328 A.U. after 11 cycles NFock= 11 Conv=0.42D-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 0.000121541 -0.000292988 -0.000012268 2 8 0.000281893 -0.000309185 -0.000325811 3 6 0.000141471 -0.000000575 0.000099928 4 6 -0.000032495 0.000021431 -0.000057527 5 8 -0.000009085 0.000051872 -0.000027541 6 6 0.000011599 -0.000038973 -0.000003936 7 7 -0.000013120 0.000093500 -0.000104508 8 6 -0.000009269 0.000015411 0.000017692 9 6 0.000016333 -0.000075841 0.000007101 10 6 -0.000028476 0.000194335 0.000065518 11 7 -0.000027188 -0.000007218 -0.000008973 12 6 0.000050509 -0.000095020 0.000070097 13 8 -0.000021510 -0.000002498 -0.000027548 14 7 0.000174953 -0.000070520 -0.000130164 15 1 -0.000090768 -0.000023211 0.000050032 16 1 -0.000048459 -0.000004589 0.000020064 17 1 -0.000005409 0.000018577 0.000003730 18 1 0.000005697 -0.000022841 -0.000007904 19 6 0.000035135 0.000007897 -0.000016681 20 6 -0.000033936 -0.000006982 -0.000003708 21 8 0.000031961 -0.000034754 0.000020056 22 1 0.000015983 0.000028002 0.000001283 23 1 0.000007098 -0.000021995 0.000002736 24 1 0.000012819 0.000002576 0.000030323 25 1 -0.000000103 0.000016425 0.000029467 26 1 -0.000023322 -0.000004994 -0.000005863 27 1 -0.000011662 -0.000010915 0.000009365 28 1 -0.000017527 0.000001682 0.000000967 29 1 -0.000017471 0.000019623 0.000013861 30 8 -0.000631264 -0.000096495 0.000730210 31 1 0.000275251 0.000002858 -0.000026497 32 8 -0.000113771 0.000320172 -0.000565772 33 1 -0.000092590 0.000123851 0.000373188 34 8 0.000045182 0.000201382 -0.000220916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000730210 RMS 0.000150052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001135677 RMS 0.000148983 Search for a local minimum. Step number 24 out of a maximum of 192 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 17 18 19 20 21 22 23 24 DE= 1.64D-05 DEPred=-2.54D-05 R=-6.45D-01 Trust test=-6.45D-01 RLast= 1.52D-01 DXMaxT set to 7.29D-01 ITU= -1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 1 1 1 0 Eigenvalues --- 0.00096 0.00131 0.00327 0.00406 0.00550 Eigenvalues --- 0.00652 0.01227 0.01339 0.01548 0.01572 Eigenvalues --- 0.01729 0.02003 0.02012 0.02310 0.02435 Eigenvalues --- 0.02529 0.02791 0.02982 0.03181 0.03648 Eigenvalues --- 0.04408 0.05242 0.05387 0.05593 0.05694 Eigenvalues --- 0.05836 0.05940 0.06228 0.06841 0.06971 Eigenvalues --- 0.07292 0.07655 0.08197 0.09145 0.11258 Eigenvalues --- 0.11977 0.12920 0.13703 0.13982 0.15121 Eigenvalues --- 0.15468 0.15916 0.15990 0.16012 0.16039 Eigenvalues --- 0.16101 0.16461 0.16594 0.17235 0.18432 Eigenvalues --- 0.19956 0.21634 0.22368 0.22750 0.22894 Eigenvalues --- 0.24645 0.24990 0.25047 0.25340 0.27166 Eigenvalues --- 0.27618 0.29366 0.30049 0.30725 0.31542 Eigenvalues --- 0.34002 0.34076 0.34091 0.34177 0.34262 Eigenvalues --- 0.34370 0.34583 0.35268 0.35782 0.36585 Eigenvalues --- 0.36866 0.39187 0.40962 0.42161 0.43289 Eigenvalues --- 0.43669 0.45223 0.45275 0.45691 0.46442 Eigenvalues --- 0.47778 0.48319 0.49080 0.50841 0.51506 Eigenvalues --- 0.52691 0.52990 0.56970 0.63003 0.75450 Eigenvalues --- 0.90032 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-7.80060738D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.33940 0.66060 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02675937 RMS(Int)= 0.00059075 Iteration 2 RMS(Cart)= 0.00065247 RMS(Int)= 0.00000984 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000984 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01803 -0.00029 -0.00081 0.00122 0.00041 3.01844 R2 3.05702 -0.00026 -0.00070 -0.00083 -0.00153 3.05548 R3 3.07305 0.00027 0.00108 0.00003 0.00111 3.07416 R4 2.78453 0.00006 -0.00025 -0.00000 -0.00025 2.78428 R5 2.72579 0.00013 -0.00040 0.00056 0.00017 2.72596 R6 2.87840 -0.00007 -0.00043 0.00099 0.00056 2.87896 R7 2.06947 -0.00001 -0.00005 -0.00009 -0.00014 2.06933 R8 2.07091 0.00001 0.00010 0.00000 0.00010 2.07101 R9 2.71092 -0.00005 -0.00040 -0.00019 -0.00060 2.71032 R10 2.90597 0.00005 0.00095 -0.00193 -0.00098 2.90499 R11 2.06791 0.00000 0.00012 -0.00031 -0.00019 2.06772 R12 2.67989 0.00001 -0.00050 0.00008 -0.00043 2.67946 R13 2.78628 0.00000 -0.00025 0.00172 0.00147 2.78775 R14 2.90237 0.00003 -0.00063 0.00164 0.00102 2.90339 R15 2.06613 0.00000 0.00019 -0.00031 -0.00012 2.06601 R16 2.56480 -0.00001 0.00007 -0.00004 0.00004 2.56484 R17 2.71232 0.00009 -0.00014 -0.00031 -0.00045 2.71187 R18 2.57391 -0.00000 0.00001 -0.00001 0.00000 2.57391 R19 2.04664 -0.00002 -0.00002 0.00002 0.00000 2.04664 R20 2.70725 -0.00006 -0.00010 -0.00004 -0.00013 2.70712 R21 2.04700 -0.00000 0.00000 -0.00003 -0.00002 2.04698 R22 2.49762 -0.00003 0.00004 0.00010 0.00014 2.49776 R23 2.58255 0.00011 -0.00022 0.00048 0.00026 2.58281 R24 2.58051 -0.00003 0.00001 0.00002 0.00003 2.58053 R25 2.31926 -0.00003 -0.00004 0.00025 0.00022 2.31947 R26 1.90654 0.00002 -0.00019 0.00029 0.00010 1.90664 R27 1.91071 0.00001 -0.00024 0.00030 0.00006 1.91077 R28 2.89488 -0.00001 0.00021 -0.00006 0.00015 2.89504 R29 2.07177 -0.00002 0.00006 -0.00022 -0.00016 2.07161 R30 2.06258 0.00002 -0.00004 -0.00001 -0.00005 2.06253 R31 2.68863 0.00000 -0.00050 0.00030 -0.00019 2.68844 R32 2.08052 -0.00001 0.00001 0.00004 0.00005 2.08057 R33 1.83346 0.00001 0.00004 -0.00007 -0.00003 1.83343 R34 1.83543 0.00003 -0.00008 0.00019 0.00011 1.83554 R35 1.83662 -0.00000 0.00003 0.00022 0.00026 1.83688 A1 1.76043 -0.00114 -0.00293 -0.00216 -0.00509 1.75534 A2 1.84613 0.00008 0.00218 0.00397 0.00615 1.85228 A3 1.99869 0.00049 -0.00082 -0.00201 -0.00283 1.99586 A4 1.77474 0.00091 -0.00153 -0.00132 -0.00285 1.77189 A5 2.05689 0.00022 0.00351 0.00361 0.00712 2.06401 A6 1.99517 -0.00057 -0.00064 -0.00183 -0.00247 1.99270 A7 2.12665 -0.00000 0.00074 -0.00125 -0.00051 2.12614 A8 1.88216 -0.00005 0.00003 -0.00022 -0.00019 1.88197 A9 1.90849 0.00001 -0.00160 -0.00009 -0.00169 1.90680 A10 1.90426 0.00002 0.00107 0.00017 0.00124 1.90551 A11 1.93902 -0.00004 0.00014 0.00115 0.00129 1.94031 A12 1.92543 0.00005 -0.00003 -0.00035 -0.00038 1.92505 A13 1.90407 0.00001 0.00038 -0.00066 -0.00028 1.90379 A14 1.92831 -0.00008 -0.00138 0.00335 0.00197 1.93028 A15 1.96219 0.00002 -0.00034 -0.00039 -0.00071 1.96148 A16 1.91263 0.00003 0.00060 -0.00038 0.00021 1.91284 A17 1.85274 0.00002 0.00052 -0.00221 -0.00173 1.85101 A18 1.88068 0.00001 0.00132 -0.00316 -0.00183 1.87885 A19 1.92495 -0.00001 -0.00067 0.00267 0.00200 1.92695 A20 1.93980 -0.00001 -0.00045 0.00150 0.00096 1.94076 A21 1.90329 -0.00002 -0.00068 0.00152 0.00085 1.90414 A22 1.85240 0.00001 -0.00089 0.00254 0.00161 1.85402 A23 1.92350 -0.00001 0.00119 -0.00318 -0.00199 1.92151 A24 1.98620 0.00001 0.00058 -0.00193 -0.00134 1.98487 A25 1.86158 0.00001 0.00061 -0.00088 -0.00028 1.86130 A26 1.93715 0.00000 -0.00076 0.00181 0.00105 1.93820 A27 2.14017 0.00001 -0.00015 0.00012 -0.00003 2.14013 A28 2.01829 0.00001 -0.00010 0.00008 -0.00003 2.01826 A29 2.12441 -0.00002 0.00023 -0.00026 -0.00003 2.12438 A30 2.10275 0.00000 -0.00014 0.00018 0.00004 2.10279 A31 2.02380 0.00002 -0.00030 0.00041 0.00011 2.02391 A32 2.15661 -0.00002 0.00043 -0.00058 -0.00015 2.15646 A33 2.03466 -0.00000 -0.00014 0.00010 -0.00004 2.03462 A34 2.11268 -0.00002 -0.00009 -0.00014 -0.00023 2.11245 A35 2.13581 0.00002 0.00022 0.00005 0.00027 2.13608 A36 2.15765 0.00004 0.00033 -0.00030 0.00003 2.15767 A37 2.08629 -0.00002 -0.00010 0.00009 -0.00001 2.08628 A38 2.03895 -0.00002 -0.00022 0.00021 -0.00001 2.03894 A39 2.09887 -0.00001 -0.00023 0.00008 -0.00015 2.09873 A40 2.04766 -0.00001 -0.00002 0.00022 0.00020 2.04786 A41 2.05423 -0.00000 -0.00003 -0.00011 -0.00014 2.05410 A42 2.18129 0.00001 0.00005 -0.00011 -0.00006 2.18123 A43 2.08627 -0.00003 0.00137 -0.00233 -0.00095 2.08532 A44 2.02204 -0.00002 0.00127 -0.00202 -0.00073 2.02130 A45 2.04226 -0.00001 0.00206 -0.00293 -0.00085 2.04141 A46 1.78660 -0.00000 -0.00137 0.00274 0.00134 1.78794 A47 1.91725 -0.00001 -0.00086 0.00118 0.00032 1.91757 A48 1.95202 0.00002 0.00094 -0.00121 -0.00026 1.95176 A49 1.93087 -0.00001 -0.00087 0.00083 -0.00003 1.93084 A50 1.99194 -0.00000 0.00090 -0.00088 0.00002 1.99197 A51 1.88402 -0.00000 0.00107 -0.00231 -0.00125 1.88277 A52 1.78171 -0.00001 -0.00022 -0.00034 -0.00058 1.78113 A53 1.85824 0.00002 -0.00003 0.00029 0.00026 1.85850 A54 1.95502 0.00001 0.00008 0.00028 0.00037 1.95539 A55 1.96534 0.00001 -0.00017 0.00016 -0.00001 1.96533 A56 1.96173 -0.00002 0.00023 -0.00028 -0.00004 1.96169 A57 1.93436 -0.00001 0.00008 -0.00009 -0.00001 1.93434 A58 1.88359 0.00001 0.00023 -0.00028 -0.00004 1.88355 A59 1.94249 0.00030 0.00278 0.00239 0.00518 1.94767 A60 1.90790 -0.00012 0.00113 -0.00168 -0.00055 1.90735 D1 0.97994 0.00033 -0.01142 0.00683 -0.00460 0.97534 D2 -0.86273 -0.00028 -0.00935 0.00790 -0.00145 -0.86417 D3 -3.07591 0.00007 -0.00965 0.00858 -0.00106 -3.07698 D4 3.01673 0.00008 0.03116 0.06113 0.09229 3.10902 D5 -1.36741 0.00009 0.03222 0.06435 0.09658 -1.27083 D6 0.82806 0.00021 0.03239 0.06321 0.09560 0.92367 D7 -1.89728 -0.00016 0.02890 0.01976 0.04866 -1.84862 D8 2.55369 0.00072 0.03197 0.02140 0.05338 2.60707 D9 0.31803 0.00013 0.02908 0.01896 0.04804 0.36608 D10 -3.02458 0.00012 -0.02077 -0.00406 -0.02483 -3.04940 D11 -0.91420 0.00005 -0.02151 -0.00285 -0.02436 -0.93856 D12 1.16706 0.00008 -0.02137 -0.00360 -0.02497 1.14209 D13 1.01437 -0.00003 -0.00649 -0.00144 -0.00792 1.00645 D14 3.08065 -0.00004 -0.00698 -0.00224 -0.00924 3.07142 D15 -1.05530 -0.00001 -0.00764 0.00064 -0.00700 -1.06230 D16 -1.07682 0.00001 -0.00463 -0.00188 -0.00650 -1.08332 D17 0.98946 0.00000 -0.00513 -0.00268 -0.00781 0.98165 D18 3.13669 0.00003 -0.00579 0.00021 -0.00558 3.13111 D19 3.09249 -0.00001 -0.00519 -0.00158 -0.00675 3.08574 D20 -1.12441 -0.00002 -0.00568 -0.00237 -0.00806 -1.13248 D21 1.02282 0.00001 -0.00634 0.00051 -0.00583 1.01699 D22 1.96542 -0.00001 0.01098 -0.03603 -0.02505 1.94037 D23 -0.16653 -0.00000 0.01187 -0.03611 -0.02425 -0.19078 D24 -2.22873 -0.00001 0.01171 -0.03648 -0.02477 -2.25350 D25 -1.62876 0.00006 -0.00369 0.01579 0.01209 -1.61667 D26 2.59070 0.00005 -0.00340 0.01565 0.01226 2.60295 D27 0.47362 0.00004 -0.00352 0.01540 0.01188 0.48551 D28 0.48149 -0.00001 -0.00525 0.01823 0.01298 0.49447 D29 -1.58223 -0.00002 -0.00495 0.01809 0.01314 -1.56910 D30 2.58388 -0.00003 -0.00508 0.01784 0.01277 2.59664 D31 2.51412 0.00001 -0.00374 0.01462 0.01087 2.52499 D32 0.45040 -0.00000 -0.00344 0.01447 0.01103 0.46142 D33 -1.66668 -0.00001 -0.00356 0.01423 0.01066 -1.65602 D34 -2.36989 0.00001 -0.01333 0.03872 0.02539 -2.34449 D35 -0.22348 0.00001 -0.01356 0.03879 0.02525 -0.19823 D36 1.87538 0.00002 -0.01435 0.04072 0.02637 1.90175 D37 0.17398 -0.00000 -0.00379 -0.00441 -0.00822 0.16576 D38 -2.94064 0.00001 -0.00275 -0.00174 -0.00450 -2.94514 D39 -1.89024 -0.00000 -0.00256 -0.00745 -0.01000 -1.90024 D40 1.27833 0.00001 -0.00152 -0.00477 -0.00629 1.27205 D41 2.25091 -0.00002 -0.00241 -0.00787 -0.01027 2.24064 D42 -0.86370 -0.00001 -0.00136 -0.00519 -0.00656 -0.87026 D43 0.51741 -0.00002 0.00955 -0.02535 -0.01580 0.50161 D44 -1.53435 -0.00000 0.01163 -0.02824 -0.01661 -1.55096 D45 2.65717 -0.00001 0.01026 -0.02534 -0.01509 2.64208 D46 2.61062 -0.00003 0.00844 -0.02288 -0.01444 2.59618 D47 0.55885 -0.00002 0.01052 -0.02577 -0.01525 0.54361 D48 -1.53281 -0.00003 0.00915 -0.02287 -0.01372 -1.54654 D49 -1.57255 -0.00001 0.00908 -0.02405 -0.01497 -1.58752 D50 2.65887 0.00000 0.01116 -0.02695 -0.01578 2.64310 D51 0.56721 -0.00000 0.00979 -0.02405 -0.01426 0.55295 D52 -3.11557 0.00001 -0.00016 0.00182 0.00166 -3.11390 D53 0.01743 0.00001 -0.00015 0.00199 0.00184 0.01927 D54 -0.00257 0.00000 -0.00127 -0.00100 -0.00227 -0.00484 D55 3.13043 -0.00000 -0.00126 -0.00083 -0.00210 3.12833 D56 3.09459 -0.00001 0.00109 -0.00164 -0.00055 3.09404 D57 -0.04662 -0.00000 -0.00003 -0.00050 -0.00052 -0.04714 D58 -0.02029 0.00000 0.00213 0.00100 0.00313 -0.01716 D59 3.12168 0.00001 0.00101 0.00214 0.00315 3.12484 D60 0.01721 -0.00001 -0.00000 0.00023 0.00023 0.01744 D61 -3.13388 -0.00000 -0.00054 0.00097 0.00043 -3.13346 D62 -3.11511 -0.00000 -0.00001 0.00004 0.00003 -3.11507 D63 0.01699 -0.00000 -0.00055 0.00078 0.00023 0.01722 D64 -0.01003 0.00000 0.00041 0.00058 0.00099 -0.00904 D65 -3.12448 -0.00000 -0.00007 0.00092 0.00085 -3.12364 D66 3.14120 0.00001 0.00096 -0.00017 0.00079 -3.14119 D67 0.02675 -0.00000 0.00048 0.00017 0.00065 0.02739 D68 -0.01316 -0.00000 0.00050 -0.00057 -0.00006 -0.01322 D69 3.10198 0.00001 0.00097 -0.00090 0.00007 3.10205 D70 -0.35241 -0.00008 0.00726 -0.01012 -0.00286 -0.35527 D71 -2.94804 0.00005 -0.00235 0.00447 0.00212 -2.94592 D72 2.81450 -0.00009 0.00681 -0.00980 -0.00299 2.81151 D73 0.21887 0.00004 -0.00281 0.00479 0.00199 0.22086 D74 0.02742 -0.00000 -0.00171 -0.00020 -0.00191 0.02551 D75 -3.11458 -0.00001 -0.00050 -0.00144 -0.00194 -3.11652 D76 -0.59377 0.00003 -0.00231 0.00377 0.00146 -0.59231 D77 1.39203 0.00005 -0.00253 0.00398 0.00145 1.39348 D78 -2.69147 0.00003 -0.00238 0.00377 0.00139 -2.69008 D79 1.44825 0.00001 -0.00442 0.00695 0.00253 1.45078 D80 -2.84913 0.00003 -0.00464 0.00716 0.00252 -2.84661 D81 -0.64945 0.00001 -0.00449 0.00695 0.00246 -0.64699 D82 -2.70623 0.00000 -0.00303 0.00391 0.00089 -2.70534 D83 -0.72042 0.00002 -0.00325 0.00412 0.00088 -0.71955 D84 1.47925 0.00000 -0.00310 0.00391 0.00082 1.48007 D85 2.93049 0.00001 0.00123 -0.00711 -0.00589 2.92460 D86 0.99188 0.00001 0.00158 -0.00694 -0.00535 0.98653 D87 -1.22248 0.00003 0.00135 -0.00663 -0.00528 -1.22776 Item Value Threshold Converged? Maximum Force 0.001136 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.184917 0.001800 NO RMS Displacement 0.026793 0.001200 NO Predicted change in Energy=-4.072087D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.192613 0.072444 -0.104269 2 8 0 0.174700 0.077446 1.492912 3 6 0 1.389041 0.162523 2.266856 4 6 0 1.017322 0.009301 3.736324 5 8 0 0.334955 -1.232707 3.957306 6 6 0 1.131494 -2.127398 4.715931 7 7 0 1.084909 -3.463194 4.091648 8 6 0 0.529191 -3.682260 2.872908 9 6 0 0.481064 -4.939615 2.351433 10 6 0 1.020503 -5.990586 3.161776 11 7 0 1.555832 -5.794094 4.354193 12 6 0 1.632698 -4.533900 4.874536 13 8 0 2.133335 -4.249628 5.958553 14 7 0 1.022455 -7.272817 2.688570 15 1 0 0.391895 -7.528044 1.943432 16 1 0 1.249190 -7.990829 3.363440 17 1 0 0.046398 -5.123572 1.376455 18 1 0 0.133030 -2.809467 2.368667 19 6 0 2.539918 -1.515187 4.761610 20 6 0 2.251210 -0.014582 4.652897 21 8 0 1.845067 0.555291 5.891549 22 1 0 2.538307 0.373272 6.545454 23 1 0 3.096168 0.545096 4.222797 24 1 0 3.123964 -1.859531 3.900169 25 1 0 3.077764 -1.801656 5.667099 26 1 0 0.718283 -2.237389 5.722130 27 1 0 0.339764 0.816857 4.029623 28 1 0 2.076389 -0.628152 1.948258 29 1 0 1.859058 1.137206 2.093242 30 8 0 1.174075 -1.181219 -0.386049 31 1 0 1.275892 -1.348707 -1.337392 32 8 0 1.129815 1.325332 -0.549602 33 1 0 0.567656 2.041977 -0.889079 34 8 0 -1.142750 0.066650 -0.726852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.597289 0.000000 3 C 2.657402 1.442516 0.000000 4 C 3.928649 2.397406 1.523479 0.000000 5 O 4.268497 2.795608 2.432156 1.434239 0.000000 6 C 5.380997 4.020528 3.362742 2.353327 1.417907 7 N 5.559015 4.485314 4.070404 3.491281 2.357022 8 C 4.803610 4.020628 3.986101 3.822484 2.685881 9 C 5.588775 5.099198 5.182990 5.166939 4.042443 10 C 6.936337 6.349921 6.228760 6.027334 4.872397 11 N 7.493498 6.676035 6.313959 5.860985 4.738598 12 C 6.934028 5.901327 5.377337 4.723864 3.663786 13 O 7.694447 6.519339 5.800834 4.931761 4.042397 14 N 7.901990 7.494976 7.456307 7.357109 6.210095 15 H 7.874021 7.621918 7.761683 7.772850 6.609857 16 H 8.840686 8.351675 8.227953 8.012171 6.845489 17 H 5.404859 5.203904 5.526147 5.732195 4.677915 18 H 3.797943 3.017110 3.228104 3.255443 2.247381 19 C 5.630913 4.337640 3.219165 2.386120 2.364014 20 C 5.184209 3.782310 2.543206 1.537256 2.374808 21 O 6.238074 4.729320 3.674320 2.372396 3.036226 22 H 7.057733 5.585905 4.435271 3.215133 3.759314 23 H 5.232354 4.025661 2.624186 2.201212 3.294748 24 H 5.325492 4.271408 3.125119 2.820871 2.859151 25 H 6.719005 5.420576 4.274510 3.354531 3.281783 26 H 6.289561 4.851827 4.260095 3.013381 2.066623 27 H 4.202959 2.647429 2.153249 1.094192 2.050845 28 H 2.872683 2.078853 1.095043 2.173741 2.726601 29 H 2.956317 2.078592 1.095931 2.163425 3.378477 30 O 1.616891 2.472546 2.981570 4.293701 4.423970 31 H 2.171119 3.355168 3.909887 5.258672 5.378907 32 O 1.626775 2.577077 3.058065 4.484836 5.242861 33 H 2.153055 3.112503 3.763901 5.072310 5.853645 34 O 1.473376 2.581306 3.921918 4.958744 5.080677 6 7 8 9 10 6 C 0.000000 7 N 1.475212 0.000000 8 C 2.485377 1.357255 0.000000 9 C 3.731284 2.360678 1.362055 0.000000 10 C 4.165566 2.693793 2.377646 1.432547 0.000000 11 N 3.708851 2.392445 2.776335 2.428232 1.321758 12 C 2.463253 1.435060 2.439166 2.803019 2.330292 13 O 2.655496 2.281011 3.523690 4.027083 3.477254 14 N 5.531493 4.060266 3.628965 2.418801 1.366764 15 H 6.115614 4.649528 3.958893 2.621904 2.059924 16 H 6.018547 4.588764 4.395769 3.305160 2.023349 17 H 4.615906 3.347780 2.133035 1.083215 2.210873 18 H 2.640416 2.074149 1.083037 2.158461 3.396490 19 C 1.536407 2.522029 3.508051 4.666320 4.989718 20 C 2.392014 3.683502 4.425560 5.717177 6.280980 21 O 3.014645 4.468300 5.366616 6.677344 7.140033 22 H 3.402885 4.780377 5.828507 7.074521 7.365575 23 H 3.353408 4.486507 5.126608 6.357895 6.938969 24 H 2.169597 2.601181 3.333235 4.344010 4.694186 25 H 2.190615 3.035494 4.223672 5.251979 5.296801 26 H 1.093288 2.072555 3.200230 4.326650 4.553376 27 H 3.125139 4.344873 4.649293 5.997771 6.896219 28 H 3.286423 3.689799 3.546319 4.614794 5.598501 29 H 4.250351 5.075097 5.060007 6.236448 7.256056 30 O 5.189149 5.026443 4.158351 4.701022 5.978349 31 H 6.104910 5.829408 4.871309 5.209011 6.469526 32 O 6.296601 6.668823 6.095105 6.934439 8.204202 33 H 7.008405 7.441916 6.849885 7.697470 9.007584 34 O 6.293641 6.374967 5.459668 6.097154 7.516062 11 12 13 14 15 11 N 0.000000 12 C 1.365559 0.000000 13 O 2.300620 1.227413 0.000000 14 N 2.290287 3.557036 4.589827 0.000000 15 H 3.189530 4.369881 5.468256 1.008949 0.000000 16 H 2.429253 3.792208 4.638201 1.011137 1.722076 17 H 3.405130 3.885952 5.110255 2.700664 2.494458 18 H 3.856770 3.391467 4.354603 4.562336 4.744766 19 C 4.409473 3.154113 3.012500 6.304799 6.979297 20 C 5.828854 4.566829 4.433312 7.619081 8.200633 21 O 6.539251 5.194159 4.814025 8.497943 9.112609 22 H 6.618405 5.262361 4.677571 8.696899 9.392364 23 H 6.524969 5.325665 5.189342 8.232490 8.813864 24 H 4.259807 3.213334 3.306184 5.931945 6.589770 25 H 4.469850 3.190852 2.639974 6.559690 7.339694 26 H 3.901652 2.613147 2.471311 5.886471 6.509694 27 H 6.729698 5.569215 5.710249 8.228445 8.601877 28 H 5.722452 4.900493 5.403777 6.768339 7.102539 29 H 7.297037 6.320465 6.635800 8.472473 8.789856 30 O 6.625273 6.254963 7.112615 6.825236 6.805916 31 H 7.227307 6.990050 7.898187 7.167125 7.051912 32 O 8.655340 8.000298 8.628054 9.188333 9.227244 33 H 9.480106 8.808844 9.430044 9.988584 9.981950 34 O 8.212653 7.761682 8.605674 8.379797 8.195421 16 17 18 19 20 16 H 0.000000 17 H 3.689984 0.000000 18 H 5.392763 2.519339 0.000000 19 C 6.749430 5.540519 3.632416 0.000000 20 C 8.141700 6.457403 4.185186 1.531988 0.000000 21 O 8.932109 7.474675 5.163658 2.458955 1.422661 22 H 9.041307 7.946286 5.775876 2.597765 1.953107 23 H 8.775639 7.038221 4.844696 2.201022 1.100990 24 H 6.433947 5.147281 3.491928 1.096249 2.175347 25 H 6.852474 6.215620 4.535063 1.091446 2.214821 26 H 6.240781 5.259883 3.451884 2.182322 2.904135 27 H 8.879538 6.512607 3.993963 3.288603 2.175635 28 H 7.542945 4.965543 2.951529 2.986074 2.778868 29 H 9.236144 6.557199 4.316394 3.823472 2.834119 30 O 7.774002 4.463208 3.365031 5.336239 5.283204 31 H 8.137341 4.808973 4.144252 6.230834 6.214073 32 O 10.105296 6.817027 5.158143 6.185944 5.488068 33 H 10.918132 7.533223 5.859891 6.962293 6.146324 34 O 9.347450 5.725065 4.413831 6.796136 6.361389 21 22 23 24 25 21 O 0.000000 22 H 0.970208 0.000000 23 H 2.085687 2.394884 0.000000 24 H 3.381203 3.510831 2.426333 0.000000 25 H 2.669292 2.406831 2.755647 1.768481 0.000000 26 H 3.016191 3.287234 3.955321 3.041318 2.400010 27 H 2.408552 3.370425 2.776497 3.864140 4.127297 28 H 4.123541 4.727625 2.754994 2.534495 4.026120 29 H 3.842649 4.568059 2.532991 3.720941 4.784831 30 O 6.547819 7.233485 5.283566 4.757503 6.375702 31 H 7.497116 8.166894 6.149439 5.577486 7.246709 32 O 6.526329 7.295895 5.220259 5.824126 7.226336 33 H 7.058253 7.870218 5.896211 6.685311 8.003601 34 O 7.277984 8.156631 6.534245 6.582123 7.885804 26 27 28 29 30 26 H 0.000000 27 H 3.512303 0.000000 28 H 4.321598 3.071807 0.000000 29 H 5.085084 2.482025 1.784584 0.000000 30 O 6.215552 4.917981 2.563014 3.462828 0.000000 31 H 7.137053 5.862666 3.457671 4.276575 0.971325 32 O 7.224746 4.674616 3.309291 2.748056 2.512271 33 H 7.876785 5.074100 4.178079 3.373510 3.318098 34 O 7.096577 5.038324 4.242855 4.255569 2.653488 31 32 33 34 31 H 0.000000 32 O 2.791494 0.000000 33 H 3.492753 0.972033 0.000000 34 O 2.868069 2.603891 2.617962 0.000000 Stoichiometry C9H14N3O7P Framework group C1[X(C9H14N3O7P)] Deg. of freedom 96 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 3.405806 -1.224471 -0.057205 2 8 0 2.496462 -0.005727 -0.546171 3 6 0 1.955430 0.958904 0.379909 4 6 0 1.039862 1.892928 -0.401323 5 8 0 0.003132 1.150513 -1.057868 6 6 0 -1.263459 1.416626 -0.478740 7 7 0 -1.978168 0.142369 -0.274511 8 6 0 -1.380341 -1.065604 -0.434341 9 6 0 -2.090425 -2.215622 -0.265719 10 6 0 -3.477773 -2.070227 0.060341 11 7 0 -4.075955 -0.901059 0.209575 12 6 0 -3.366856 0.257410 0.068574 13 8 0 -3.827232 1.386075 0.212487 14 7 0 -4.242475 -3.184643 0.263693 15 1 0 -3.935196 -4.071850 -0.105659 16 1 0 -5.240442 -3.030391 0.315340 17 1 0 -1.620557 -3.184465 -0.383713 18 1 0 -0.332026 -1.043620 -0.705493 19 6 0 -0.987612 2.186059 0.822194 20 6 0 0.326358 2.907745 0.506539 21 8 0 0.131955 4.081034 -0.274208 22 1 0 -0.484780 4.658321 0.202951 23 1 0 0.909595 3.132756 1.412841 24 1 0 -0.851641 1.480883 1.650445 25 1 0 -1.811743 2.852886 1.081817 26 1 0 -1.872793 2.010973 -1.164847 27 1 0 1.616625 2.411175 -1.173346 28 1 0 1.405472 0.433846 1.167932 29 1 0 2.778080 1.523947 0.832719 30 8 0 2.420541 -1.915120 1.022886 31 1 0 2.816835 -2.713441 1.409027 32 8 0 4.545140 -0.579291 0.908227 33 1 0 5.395531 -0.567311 0.437547 34 8 0 3.940631 -2.059063 -1.147277 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4130050 0.1965847 0.1416056 Standard basis: 6-31G(d) (6D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 332 symmetry adapted basis functions of A symmetry. 332 basis functions, 640 primitive gaussians, 332 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1841.8374194599 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 332 RedAO= T EigKep= 1.17D-03 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-13362/484748/Gau-9705.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000121 -0.000219 -0.001066 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) = -1383.63497580 A.U. after 11 cycles NFock= 11 Conv=0.95D-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 -0.000068802 -0.000225986 -0.000028695 2 8 0.000082784 0.000109577 -0.000060067 3 6 0.000066776 -0.000114609 0.000073086 4 6 -0.000024775 0.000003927 -0.000029120 5 8 -0.000014744 -0.000002156 -0.000058852 6 6 -0.000006930 -0.000115863 0.000017380 7 7 -0.000026370 0.000122564 -0.000090092 8 6 -0.000020547 0.000023618 0.000029265 9 6 0.000022210 -0.000077714 0.000008004 10 6 -0.000035835 0.000201461 0.000112541 11 7 -0.000034672 -0.000016061 -0.000051821 12 6 0.000080742 -0.000085814 0.000113879 13 8 -0.000039620 -0.000007073 -0.000053458 14 7 0.000140954 -0.000079513 -0.000115733 15 1 -0.000072232 -0.000020550 0.000036242 16 1 -0.000031613 -0.000006814 0.000017740 17 1 0.000007886 0.000013725 -0.000004074 18 1 0.000001317 -0.000023666 -0.000003654 19 6 0.000016167 -0.000007103 -0.000084261 20 6 0.000004354 0.000029036 0.000057786 21 8 0.000002914 -0.000018543 0.000035658 22 1 0.000020722 0.000047125 -0.000015405 23 1 0.000015477 -0.000031049 -0.000022402 24 1 0.000018432 -0.000010738 0.000036376 25 1 -0.000017465 0.000036904 0.000040290 26 1 -0.000000169 -0.000005017 -0.000003398 27 1 0.000003048 -0.000006828 0.000042986 28 1 0.000008326 0.000044768 0.000004961 29 1 -0.000036038 0.000020827 0.000001174 30 8 -0.000204014 0.000144136 0.000072650 31 1 0.000102415 -0.000086737 -0.000000602 32 8 0.000004214 0.000105773 -0.000086643 33 1 -0.000008737 -0.000016541 0.000054376 34 8 0.000043826 0.000054933 -0.000046117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225986 RMS 0.000065337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000235578 RMS 0.000042394 Search for a local minimum. Step number 25 out of a maximum of 192 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 20 21 22 23 24 25 DE= -4.25D-05 DEPred=-4.07D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.12D-01 DXNew= 1.2256D+00 6.3486D-01 Trust test= 1.04D+00 RLast= 2.12D-01 DXMaxT set to 7.29D-01 ITU= 1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 1 1 1 0 Eigenvalues --- 0.00098 0.00140 0.00336 0.00406 0.00551 Eigenvalues --- 0.00629 0.01229 0.01346 0.01534 0.01570 Eigenvalues --- 0.01728 0.02000 0.02013 0.02310 0.02430 Eigenvalues --- 0.02527 0.02788 0.02983 0.03179 0.03653 Eigenvalues --- 0.04413 0.05250 0.05385 0.05602 0.05708 Eigenvalues --- 0.05833 0.05939 0.06231 0.06855 0.06981 Eigenvalues --- 0.07295 0.07657 0.08200 0.09141 0.11262 Eigenvalues --- 0.11968 0.12922 0.13687 0.13996 0.15202 Eigenvalues --- 0.15455 0.15921 0.15992 0.16010 0.16040 Eigenvalues --- 0.16143 0.16464 0.16570 0.17209 0.18425 Eigenvalues --- 0.20084 0.21655 0.22350 0.22768 0.23018 Eigenvalues --- 0.24584 0.24997 0.25031 0.25341 0.26345 Eigenvalues --- 0.27627 0.29399 0.30061 0.30721 0.31563 Eigenvalues --- 0.34000 0.34076 0.34091 0.34178 0.34262 Eigenvalues --- 0.34371 0.34583 0.35276 0.35782 0.36546 Eigenvalues --- 0.36822 0.39213 0.40963 0.42165 0.43141 Eigenvalues --- 0.43650 0.45221 0.45268 0.45690 0.46376 Eigenvalues --- 0.47705 0.48325 0.49088 0.50951 0.51500 Eigenvalues --- 0.52711 0.52990 0.56970 0.63002 0.75459 Eigenvalues --- 0.90061 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-5.26189797D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.02995 1.45770 0.05138 0.13900 -1.06389 RFO-DIIS coefs: 0.67029 -0.28444 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00739818 RMS(Int)= 0.00009900 Iteration 2 RMS(Cart)= 0.00007562 RMS(Int)= 0.00006655 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006655 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01844 0.00003 0.00106 -0.00065 0.00040 3.01884 R2 3.05548 -0.00012 -0.00110 0.00025 -0.00085 3.05463 R3 3.07416 0.00007 -0.00030 0.00065 0.00035 3.07451 R4 2.78428 -0.00002 -0.00008 0.00000 -0.00008 2.78420 R5 2.72596 0.00009 -0.00000 0.00032 0.00032 2.72628 R6 2.87896 0.00001 0.00033 0.00000 0.00033 2.87929 R7 2.06933 -0.00003 -0.00001 -0.00011 -0.00011 2.06922 R8 2.07101 0.00000 0.00005 -0.00001 0.00004 2.07105 R9 2.71032 0.00004 0.00029 -0.00030 -0.00005 2.71027 R10 2.90499 0.00004 -0.00069 0.00036 -0.00031 2.90468 R11 2.06772 0.00000 -0.00010 0.00004 -0.00006 2.06766 R12 2.67946 0.00006 0.00044 -0.00026 0.00013 2.67959 R13 2.78775 -0.00004 0.00001 0.00023 0.00024 2.78799 R14 2.90339 0.00004 0.00032 0.00003 0.00037 2.90375 R15 2.06601 -0.00000 -0.00006 0.00001 -0.00005 2.06597 R16 2.56484 -0.00002 0.00027 -0.00027 -0.00001 2.56483 R17 2.71187 0.00010 -0.00041 0.00053 0.00012 2.71199 R18 2.57391 0.00001 -0.00015 0.00013 -0.00002 2.57389 R19 2.04664 -0.00002 0.00005 -0.00009 -0.00004 2.04660 R20 2.70712 -0.00005 0.00033 -0.00045 -0.00012 2.70700 R21 2.04698 -0.00000 0.00001 -0.00002 -0.00001 2.04697 R22 2.49776 -0.00007 -0.00004 -0.00001 -0.00005 2.49771 R23 2.58281 0.00012 -0.00060 0.00087 0.00027 2.58308 R24 2.58053 -0.00002 0.00015 -0.00023 -0.00007 2.58046 R25 2.31947 -0.00007 0.00009 -0.00006 0.00003 2.31951 R26 1.90664 0.00002 -0.00010 0.00021 0.00011 1.90675 R27 1.91077 0.00001 -0.00003 0.00012 0.00009 1.91086 R28 2.89504 0.00000 -0.00015 0.00008 -0.00002 2.89502 R29 2.07161 -0.00002 -0.00002 -0.00005 -0.00007 2.07154 R30 2.06253 0.00002 0.00001 0.00001 0.00002 2.06255 R31 2.68844 0.00002 0.00045 -0.00034 0.00011 2.68855 R32 2.08057 0.00000 0.00000 0.00002 0.00003 2.08060 R33 1.83343 -0.00000 -0.00002 0.00001 -0.00001 1.83342 R34 1.83554 0.00003 -0.00006 0.00021 0.00014 1.83568 R35 1.83688 -0.00003 -0.00001 0.00013 0.00011 1.83699 A1 1.75534 -0.00021 -0.00036 -0.00206 -0.00240 1.75294 A2 1.85228 -0.00000 0.00275 -0.00046 0.00230 1.85458 A3 1.99586 0.00012 -0.00122 0.00069 -0.00051 1.99535 A4 1.77189 0.00014 -0.00110 0.00022 -0.00085 1.77104 A5 2.06401 0.00005 0.00192 0.00081 0.00273 2.06674 A6 1.99270 -0.00011 -0.00172 0.00042 -0.00129 1.99141 A7 2.12614 0.00012 -0.00110 0.00115 0.00005 2.12619 A8 1.88197 0.00003 0.00031 -0.00008 0.00023 1.88220 A9 1.90680 0.00003 -0.00025 0.00028 0.00004 1.90684 A10 1.90551 -0.00005 0.00041 -0.00054 -0.00013 1.90538 A11 1.94031 -0.00003 0.00007 0.00031 0.00038 1.94070 A12 1.92505 0.00002 -0.00037 0.00005 -0.00032 1.92473 A13 1.90379 0.00000 -0.00016 -0.00005 -0.00021 1.90359 A14 1.93028 -0.00002 0.00064 0.00003 0.00075 1.93103 A15 1.96148 0.00001 -0.00029 -0.00005 -0.00023 1.96125 A16 1.91284 0.00002 0.00015 0.00003 0.00012 1.91296 A17 1.85101 0.00001 -0.00019 0.00008 -0.00033 1.85068 A18 1.87885 0.00001 -0.00097 0.00026 -0.00064 1.87821 A19 1.92695 -0.00003 0.00062 -0.00034 0.00030 1.92725 A20 1.94076 -0.00001 0.00060 0.00018 0.00016 1.94093 A21 1.90414 0.00002 -0.00006 0.00027 0.00033 1.90447 A22 1.85402 -0.00001 0.00065 0.00006 0.00044 1.85446 A23 1.92151 -0.00000 -0.00071 0.00013 -0.00052 1.92100 A24 1.98487 0.00000 -0.00012 -0.00023 -0.00025 1.98462 A25 1.86130 -0.00001 0.00002 -0.00028 -0.00031 1.86099 A26 1.93820 0.00000 0.00018 0.00006 0.00029 1.93849 A27 2.14013 0.00004 -0.00009 0.00012 0.00002 2.14016 A28 2.01826 -0.00003 0.00016 -0.00016 -0.00000 2.01825 A29 2.12438 -0.00001 -0.00010 0.00005 -0.00006 2.12432 A30 2.10279 -0.00001 0.00013 -0.00016 -0.00002 2.10277 A31 2.02391 0.00002 -0.00025 0.00037 0.00012 2.02403 A32 2.15646 -0.00001 0.00011 -0.00022 -0.00010 2.15636 A33 2.03462 0.00000 0.00000 0.00004 0.00004 2.03466 A34 2.11245 -0.00001 0.00002 -0.00015 -0.00013 2.11232 A35 2.13608 0.00001 -0.00002 0.00011 0.00009 2.13618 A36 2.15767 0.00004 -0.00024 0.00029 0.00005 2.15772 A37 2.08628 -0.00002 -0.00010 0.00009 -0.00000 2.08628 A38 2.03894 -0.00003 0.00034 -0.00039 -0.00005 2.03889 A39 2.09873 -0.00000 0.00015 -0.00019 -0.00003 2.09869 A40 2.04786 -0.00001 0.00009 -0.00005 0.00004 2.04790 A41 2.05410 -0.00000 -0.00003 0.00011 0.00008 2.05418 A42 2.18123 0.00002 -0.00006 -0.00006 -0.00012 2.18111 A43 2.08532 -0.00002 -0.00054 -0.00024 -0.00081 2.08451 A44 2.02130 -0.00002 -0.00048 -0.00017 -0.00069 2.02062 A45 2.04141 -0.00001 -0.00091 0.00001 -0.00094 2.04047 A46 1.78794 0.00002 0.00068 0.00008 0.00052 1.78846 A47 1.91757 -0.00001 0.00045 -0.00010 0.00038 1.91794 A48 1.95176 0.00001 -0.00044 0.00012 -0.00021 1.95155 A49 1.93084 0.00001 0.00046 -0.00022 0.00029 1.93114 A50 1.99197 -0.00003 -0.00039 -0.00008 -0.00040 1.99157 A51 1.88277 0.00001 -0.00064 0.00018 -0.00050 1.88227 A52 1.78113 -0.00000 0.00017 0.00003 0.00004 1.78117 A53 1.85850 0.00001 0.00004 0.00026 0.00032 1.85882 A54 1.95539 -0.00000 -0.00008 -0.00002 -0.00002 1.95537 A55 1.96533 0.00001 0.00019 -0.00015 0.00006 1.96540 A56 1.96169 -0.00001 -0.00020 -0.00009 -0.00023 1.96147 A57 1.93434 -0.00001 -0.00009 -0.00001 -0.00013 1.93421 A58 1.88355 0.00000 -0.00023 0.00021 -0.00002 1.88353 A59 1.94767 0.00024 0.00088 0.00208 0.00296 1.95062 A60 1.90735 -0.00005 -0.00167 0.00099 -0.00068 1.90667 D1 0.97534 0.00005 -0.00276 0.00071 -0.00208 0.97326 D2 -0.86417 -0.00003 -0.00228 0.00132 -0.00094 -0.86512 D3 -3.07698 0.00003 -0.00137 0.00065 -0.00070 -3.07768 D4 3.10902 0.00003 0.03074 0.00114 0.03185 3.14088 D5 -1.27083 0.00001 0.03323 0.00014 0.03338 -1.23745 D6 0.92367 0.00001 0.03136 0.00138 0.03275 0.95642 D7 -1.84862 -0.00006 0.02144 -0.00103 0.02041 -1.82822 D8 2.60707 0.00012 0.02138 0.00125 0.02264 2.62971 D9 0.36608 0.00002 0.02083 -0.00020 0.02063 0.38671 D10 -3.04940 0.00008 -0.00940 0.00227 -0.00713 -3.05654 D11 -0.93856 0.00008 -0.00928 0.00276 -0.00651 -0.94507 D12 1.14209 0.00007 -0.00937 0.00256 -0.00681 1.13528 D13 1.00645 0.00003 -0.00036 -0.00018 -0.00046 1.00599 D14 3.07142 0.00004 -0.00035 -0.00009 -0.00051 3.07090 D15 -1.06230 0.00002 0.00035 -0.00054 -0.00020 -1.06250 D16 -1.08332 -0.00000 -0.00029 -0.00067 -0.00087 -1.08419 D17 0.98165 0.00001 -0.00029 -0.00057 -0.00093 0.98072 D18 3.13111 -0.00001 0.00041 -0.00102 -0.00062 3.13049 D19 3.08574 0.00000 0.00011 -0.00085 -0.00065 3.08509 D20 -1.13248 0.00001 0.00011 -0.00075 -0.00071 -1.13319 D21 1.01699 -0.00001 0.00082 -0.00121 -0.00040 1.01659 D22 1.94037 0.00001 -0.00682 0.00074 -0.00609 1.93428 D23 -0.19078 0.00001 -0.00672 0.00073 -0.00604 -0.19682 D24 -2.25350 0.00003 -0.00685 0.00095 -0.00590 -2.25940 D25 -1.61667 0.00000 0.00310 -0.00089 0.00219 -1.61448 D26 2.60295 -0.00001 0.00280 -0.00084 0.00197 2.60492 D27 0.48551 -0.00001 0.00293 -0.00099 0.00193 0.48744 D28 0.49447 -0.00001 0.00359 -0.00082 0.00276 0.49723 D29 -1.56910 -0.00002 0.00329 -0.00077 0.00254 -1.56655 D30 2.59664 -0.00002 0.00342 -0.00092 0.00250 2.59915 D31 2.52499 -0.00001 0.00267 -0.00064 0.00198 2.52696 D32 0.46142 -0.00002 0.00237 -0.00059 0.00176 0.46318 D33 -1.65602 -0.00002 0.00250 -0.00074 0.00172 -1.65430 D34 -2.34449 -0.00001 0.00690 -0.00027 0.00664 -2.33785 D35 -0.19823 0.00000 0.00711 -0.00036 0.00679 -0.19144 D36 1.90175 -0.00001 0.00733 -0.00017 0.00712 1.90886 D37 0.16576 -0.00001 -0.00166 -0.00118 -0.00294 0.16282 D38 -2.94514 -0.00000 0.00038 -0.00190 -0.00162 -2.94677 D39 -1.90024 -0.00001 -0.00236 -0.00130 -0.00357 -1.90381 D40 1.27205 -0.00000 -0.00033 -0.00202 -0.00225 1.26980 D41 2.24064 -0.00001 -0.00253 -0.00103 -0.00355 2.23709 D42 -0.87026 -0.00000 -0.00049 -0.00175 -0.00224 -0.87250 D43 0.50161 -0.00000 -0.00454 -0.00015 -0.00472 0.49689 D44 -1.55096 -0.00002 -0.00560 0.00010 -0.00550 -1.55646 D45 2.64208 -0.00003 -0.00481 -0.00014 -0.00498 2.63710 D46 2.59618 0.00001 -0.00424 0.00009 -0.00416 2.59202 D47 0.54361 -0.00001 -0.00530 0.00035 -0.00494 0.53867 D48 -1.54654 -0.00001 -0.00451 0.00011 -0.00443 -1.55096 D49 -1.58752 0.00001 -0.00417 -0.00038 -0.00453 -1.59205 D50 2.64310 -0.00001 -0.00523 -0.00013 -0.00531 2.63779 D51 0.55295 -0.00002 -0.00444 -0.00037 -0.00479 0.54816 D52 -3.11390 0.00000 0.00134 -0.00081 0.00053 -3.11337 D53 0.01927 0.00001 0.00124 -0.00066 0.00057 0.01984 D54 -0.00484 -0.00001 -0.00082 -0.00005 -0.00087 -0.00571 D55 3.12833 -0.00000 -0.00092 0.00010 -0.00082 3.12751 D56 3.09404 -0.00000 -0.00043 0.00020 -0.00023 3.09381 D57 -0.04714 0.00001 0.00041 -0.00033 0.00007 -0.04707 D58 -0.01716 0.00000 0.00159 -0.00052 0.00107 -0.01609 D59 3.12484 0.00001 0.00243 -0.00105 0.00137 3.12621 D60 0.01744 0.00000 -0.00029 0.00049 0.00020 0.01763 D61 -3.13346 0.00001 -0.00019 0.00059 0.00040 -3.13306 D62 -3.11507 0.00000 -0.00017 0.00032 0.00015 -3.11492 D63 0.01722 0.00000 -0.00007 0.00042 0.00035 0.01757 D64 -0.00904 -0.00000 0.00067 -0.00040 0.00027 -0.00877 D65 -3.12364 0.00000 0.00054 -0.00006 0.00047 -3.12316 D66 -3.14119 -0.00000 0.00056 -0.00050 0.00006 -3.14113 D67 0.02739 -0.00000 0.00043 -0.00016 0.00027 0.02766 D68 -0.01322 -0.00000 0.00014 -0.00018 -0.00004 -0.01327 D69 3.10205 -0.00000 0.00026 -0.00050 -0.00024 3.10181 D70 -0.35527 -0.00006 -0.00185 -0.00175 -0.00359 -0.35886 D71 -2.94592 0.00003 0.00223 -0.00101 0.00121 -2.94471 D72 2.81151 -0.00006 -0.00197 -0.00145 -0.00340 2.80810 D73 0.22086 0.00003 0.00212 -0.00071 0.00140 0.22226 D74 0.02551 -0.00000 -0.00121 0.00062 -0.00060 0.02491 D75 -3.11652 -0.00001 -0.00212 0.00119 -0.00093 -3.11745 D76 -0.59231 0.00001 0.00039 0.00063 0.00110 -0.59122 D77 1.39348 0.00002 0.00060 0.00089 0.00152 1.39500 D78 -2.69008 0.00001 0.00048 0.00068 0.00121 -2.68888 D79 1.45078 0.00001 0.00146 0.00047 0.00194 1.45272 D80 -2.84661 0.00003 0.00167 0.00072 0.00236 -2.84425 D81 -0.64699 0.00002 0.00155 0.00052 0.00205 -0.64494 D82 -2.70534 0.00000 0.00069 0.00048 0.00122 -2.70412 D83 -0.71955 0.00002 0.00090 0.00074 0.00164 -0.71790 D84 1.48007 0.00001 0.00077 0.00053 0.00134 1.48141 D85 2.92460 0.00003 -0.00215 0.00206 -0.00017 2.92443 D86 0.98653 0.00003 -0.00246 0.00195 -0.00043 0.98611 D87 -1.22776 0.00003 -0.00227 0.00220 -0.00007 -1.22783 Item Value Threshold Converged? Maximum Force 0.000236 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.058598 0.001800 NO RMS Displacement 0.007397 0.001200 NO Predicted change in Energy=-3.042068D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.191893 0.065906 -0.105859 2 8 0 0.174589 0.068145 1.491548 3 6 0 1.389123 0.154867 2.265318 4 6 0 1.017362 0.008495 3.735654 5 8 0 0.332708 -1.231070 3.963028 6 6 0 1.130910 -2.126787 4.718821 7 7 0 1.084327 -3.461746 4.092452 8 6 0 0.524016 -3.679895 2.875655 9 6 0 0.475647 -4.936574 2.352608 10 6 0 1.019642 -5.987904 3.159314 11 7 0 1.559030 -5.792479 4.350048 12 6 0 1.635911 -4.533005 4.872024 13 8 0 2.139295 -4.249900 5.955095 14 7 0 1.022054 -7.269497 2.683977 15 1 0 0.386794 -7.524613 1.942725 16 1 0 1.251364 -7.987866 3.357664 17 1 0 0.037630 -5.119612 1.378966 18 1 0 0.124549 -2.807059 2.374153 19 6 0 2.539432 -1.514281 4.764022 20 6 0 2.251460 -0.013812 4.651708 21 8 0 1.846591 0.559551 5.889233 22 1 0 2.540071 0.378508 6.543150 23 1 0 3.096639 0.544140 4.219770 24 1 0 3.124634 -1.860949 3.904348 25 1 0 3.076429 -1.798535 5.670726 26 1 0 0.718623 -2.238850 5.725144 27 1 0 0.341134 0.818287 4.025719 28 1 0 2.075640 -0.637673 1.949787 29 1 0 1.860246 1.128324 2.087722 30 8 0 1.179009 -1.183042 -0.386234 31 1 0 1.306901 -1.334614 -1.337176 32 8 0 1.124209 1.322005 -0.553081 33 1 0 0.557313 2.043415 -0.874268 34 8 0 -1.143968 0.056981 -0.727234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.597503 0.000000 3 C 2.657773 1.442683 0.000000 4 C 3.929621 2.397882 1.523653 0.000000 5 O 4.272917 2.796636 2.432910 1.434214 0.000000 6 C 5.382118 4.018404 3.360401 2.353495 1.417977 7 N 5.555770 4.477997 4.063398 3.489177 2.357455 8 C 4.799037 4.010693 3.978231 3.819321 2.686210 9 C 5.581163 5.087168 5.173473 5.163330 4.042851 10 C 6.927853 6.338083 6.218470 6.024033 4.872915 11 N 7.486311 6.665930 6.304434 5.858514 4.739210 12 C 6.929249 5.893528 5.369540 4.722199 3.664340 13 O 7.691145 6.513742 5.794754 4.931387 4.042947 14 N 7.891799 7.482051 7.445213 7.353585 6.210779 15 H 7.864519 7.609111 7.751331 7.769165 6.610086 16 H 8.830726 8.339134 8.216830 8.008710 6.845779 17 H 5.396120 5.190786 5.516546 5.728118 4.678163 18 H 3.795909 3.008038 3.222421 3.252406 2.247575 19 C 5.632378 4.336547 3.217575 2.386019 2.364620 20 C 5.184845 3.782423 2.543017 1.537091 2.374364 21 O 6.238818 4.730402 3.675024 2.372591 3.034539 22 H 7.058398 5.586637 4.435599 3.215212 3.757688 23 H 5.232334 4.025933 2.624314 2.201063 3.294935 24 H 5.328743 4.271507 3.124409 2.822034 2.862698 25 H 6.720538 5.419474 4.273123 3.354045 3.281197 26 H 6.292054 4.851961 4.260263 3.016268 2.066301 27 H 4.202177 2.648107 2.153467 1.094160 2.050333 28 H 2.875623 2.078981 1.094982 2.174123 2.728199 29 H 2.953630 2.078663 1.095954 2.163365 3.378887 30 O 1.616441 2.469898 2.977395 4.293700 4.431096 31 H 2.172750 3.354333 3.899138 5.255605 5.389985 32 O 1.626962 2.579622 3.061987 4.486644 5.247847 33 H 2.152795 3.105681 3.757064 5.060033 5.845694 34 O 1.473333 2.581029 3.921926 4.958939 5.083130 6 7 8 9 10 6 C 0.000000 7 N 1.475338 0.000000 8 C 2.485504 1.357252 0.000000 9 C 3.731385 2.360649 1.362042 0.000000 10 C 4.165653 2.693771 2.377606 1.432481 0.000000 11 N 3.708986 2.392492 2.776347 2.428181 1.321733 12 C 2.463409 1.435122 2.439180 2.802952 2.330213 13 O 2.655714 2.281136 3.523774 4.027053 3.477164 14 N 5.531718 4.060376 3.629053 2.418863 1.366906 15 H 6.115304 4.649168 3.958667 2.621802 2.059626 16 H 6.018265 4.588418 4.395450 3.304884 2.023089 17 H 4.615940 3.347701 2.132940 1.083208 2.210863 18 H 2.640644 2.074208 1.083015 2.158372 3.396387 19 C 1.536600 2.522093 3.509661 4.667570 4.989804 20 C 2.392655 3.682827 4.424771 5.716026 6.279681 21 O 3.016368 4.469932 5.366914 6.677918 7.141811 22 H 3.404470 4.782538 5.829721 7.076199 7.368396 23 H 3.353654 4.484722 5.125184 6.355637 6.935855 24 H 2.170016 2.600151 3.336164 4.345629 4.692315 25 H 2.190643 3.037382 4.226908 5.255593 5.299846 26 H 1.093263 2.072413 3.199074 4.325593 4.552966 27 H 3.126915 4.344591 4.646476 5.994649 6.894582 28 H 3.282914 3.680910 3.538345 4.604648 5.585969 29 H 4.248571 5.068503 5.052259 6.226577 7.245386 30 O 5.191778 5.025941 4.159713 4.699465 5.973525 31 H 6.110124 5.835673 4.884792 5.222987 6.477194 32 O 6.299775 6.668346 6.093888 6.930618 8.199242 33 H 7.000161 7.433226 6.842464 7.690230 8.999201 34 O 6.293126 6.369938 5.452268 6.086392 7.505138 11 12 13 14 15 11 N 0.000000 12 C 1.365519 0.000000 13 O 2.300529 1.227431 0.000000 14 N 2.290353 3.557071 4.589816 0.000000 15 H 3.188986 4.369302 5.467551 1.009007 0.000000 16 H 2.428829 3.791731 4.637614 1.011183 1.721667 17 H 3.405105 3.885880 5.110220 2.700768 2.494748 18 H 3.856765 3.391528 4.354783 4.562331 4.744494 19 C 4.408576 3.152889 3.010377 6.304882 6.979803 20 C 5.827817 4.566240 4.433490 7.617635 8.199250 21 O 6.542176 5.197425 4.818799 8.499854 9.113706 22 H 6.622177 5.266226 4.682797 8.699976 9.394671 23 H 6.521807 5.323210 5.187550 8.228942 8.810957 24 H 4.255196 3.208204 3.299021 5.929800 6.589447 25 H 4.471944 3.192232 2.639749 6.562968 7.343030 26 H 3.901981 2.613883 2.472955 5.886270 6.508156 27 H 6.729836 5.570369 5.713352 8.226553 8.599124 28 H 5.709656 4.889421 5.393952 6.755010 7.090994 29 H 7.287412 6.312948 6.630213 8.460584 8.778690 30 O 6.619947 6.251423 7.109164 6.818780 6.801998 31 H 7.230536 6.992290 7.897403 7.174513 7.065439 32 O 8.651337 7.998422 8.627449 9.181660 9.221468 33 H 9.470912 8.799577 9.420652 9.980352 9.975555 34 O 8.203730 7.755475 8.601311 8.366917 8.182450 16 17 18 19 20 16 H 0.000000 17 H 3.689888 0.000000 18 H 5.392381 2.519098 0.000000 19 C 6.748649 5.542204 3.635162 0.000000 20 C 8.140042 6.456089 4.184881 1.531976 0.000000 21 O 8.934287 7.474473 5.162875 2.459046 1.422720 22 H 9.044574 7.947348 5.776082 2.597682 1.953142 23 H 8.771739 7.036035 4.844600 2.200861 1.101004 24 H 6.430172 5.150343 3.498160 1.096212 2.175522 25 H 6.854848 6.219570 4.538514 1.091457 2.214545 26 H 6.240190 5.258498 3.450351 2.182681 2.907343 27 H 8.878241 6.508154 3.989701 3.289146 2.175683 28 H 7.529070 4.956521 2.948402 2.983867 2.778578 29 H 9.224338 6.546829 4.310675 3.821942 2.833998 30 O 7.767087 4.462652 3.371803 5.337191 5.281866 31 H 8.143118 4.828528 4.164134 6.227041 6.205114 32 O 10.098703 6.812334 5.159185 6.190231 5.490440 33 H 10.909517 7.527025 5.853770 6.955309 6.135041 34 O 9.335072 5.712213 4.408000 6.796337 6.361365 21 22 23 24 25 21 O 0.000000 22 H 0.970205 0.000000 23 H 2.085657 2.394848 0.000000 24 H 3.381122 3.510009 2.425846 0.000000 25 H 2.668486 2.405893 2.755687 1.768138 0.000000 26 H 3.021636 3.292016 3.958048 3.040887 2.399185 27 H 2.409571 3.371378 2.775900 3.865347 4.127426 28 H 4.123718 4.727294 2.755348 2.533199 4.024247 29 H 3.843849 4.568941 2.532896 3.719484 4.783672 30 O 6.547044 7.232379 5.279748 4.759633 6.376974 31 H 7.490001 8.158127 6.132905 5.572679 7.242730 32 O 6.527372 7.297352 5.222610 5.831086 7.230817 33 H 7.043369 7.856293 5.886019 6.683590 7.996467 34 O 7.278301 8.156838 6.533982 6.584145 7.885974 26 27 28 29 30 26 H 0.000000 27 H 3.518043 0.000000 28 H 4.319558 3.072105 0.000000 29 H 5.086452 2.481865 1.784423 0.000000 30 O 6.218973 4.916573 2.560931 3.453543 0.000000 31 H 7.144233 5.859039 3.446855 4.254666 0.971401 32 O 7.229128 4.672510 3.318118 2.748291 2.511195 33 H 7.868675 5.055447 4.179574 3.362798 3.321854 34 O 7.097412 5.037428 4.244392 4.254063 2.655214 31 32 33 34 31 H 0.000000 32 O 2.775934 0.000000 33 H 3.491024 0.972093 0.000000 34 O 2.883630 2.602929 2.619522 0.000000 Stoichiometry C9H14N3O7P Framework group C1[X(C9H14N3O7P)] Deg. of freedom 96 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 3.403269 -1.225086 -0.056457 2 8 0 2.490305 -0.008667 -0.545165 3 6 0 1.949537 0.956481 0.380791 4 6 0 1.038169 1.894087 -0.401400 5 8 0 0.000921 1.156182 -1.062145 6 6 0 -1.265464 1.418787 -0.480796 7 7 0 -1.977020 0.142737 -0.275842 8 6 0 -1.377673 -1.063853 -0.440333 9 6 0 -2.085119 -2.215432 -0.271388 10 6 0 -3.471494 -2.073173 0.059864 11 7 0 -4.071353 -0.905423 0.213189 12 6 0 -3.364944 0.254573 0.071630 13 8 0 -3.827276 1.382116 0.218199 14 7 0 -4.233406 -3.189463 0.264361 15 1 0 -3.926653 -4.074647 -0.110402 16 1 0 -5.231501 -3.036654 0.318644 17 1 0 -1.613803 -3.183148 -0.392748 18 1 0 -0.330424 -1.039609 -0.715292 19 6 0 -0.990114 2.188602 0.820245 20 6 0 0.325021 2.908940 0.506423 21 8 0 0.132824 4.083402 -0.273212 22 1 0 -0.483832 4.660799 0.203911 23 1 0 0.907518 3.132374 1.413607 24 1 0 -0.856595 1.484023 1.649354 25 1 0 -1.813763 2.856638 1.078329 26 1 0 -1.877171 2.011490 -1.166174 27 1 0 1.617999 2.411970 -1.171321 28 1 0 1.396844 0.432041 1.167225 29 1 0 2.772680 1.518994 0.835906 30 8 0 2.420768 -1.911176 1.028373 31 1 0 2.826865 -2.692401 1.438732 32 8 0 4.546133 -0.579393 0.904764 33 1 0 5.390580 -0.551126 0.424061 34 8 0 3.935970 -2.060400 -1.146957 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4124865 0.1968988 0.1417429 Standard basis: 6-31G(d) (6D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 332 symmetry adapted basis functions of A symmetry. 332 basis functions, 640 primitive gaussians, 332 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1842.0587707109 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 332 RedAO= T EigKep= 1.17D-03 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-13362/484748/Gau-9705.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000013 -0.000054 -0.000287 Ang= 0.03 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) = -1383.63497245 A.U. after 10 cycles NFock= 10 Conv=0.42D-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 -0.000102083 -0.000199271 0.000024021 2 8 -0.000014713 0.000241767 0.000077604 3 6 -0.000035608 -0.000045701 0.000061024 4 6 -0.000080467 0.000005415 -0.000040900 5 8 0.000059775 -0.000055919 -0.000052486 6 6 -0.000033463 -0.000077267 0.000015824 7 7 0.000005376 0.000077102 -0.000090234 8 6 -0.000010119 0.000017654 0.000046693 9 6 0.000004358 -0.000082863 -0.000017042 10 6 -0.000020665 0.000167824 0.000098688 11 7 -0.000027092 -0.000027386 -0.000067898 12 6 0.000049145 -0.000047598 0.000142502 13 8 -0.000040358 0.000032876 -0.000079271 14 7 0.000090996 -0.000103922 -0.000108193 15 1 -0.000047227 -0.000008488 0.000022075 16 1 -0.000020603 0.000005229 0.000017389 17 1 0.000006860 0.000003919 -0.000005316 18 1 0.000004349 -0.000000365 -0.000004581 19 6 0.000010934 -0.000043964 -0.000034428 20 6 0.000068614 0.000063811 0.000088499 21 8 -0.000025027 -0.000036547 -0.000024308 22 1 0.000020468 0.000043063 -0.000025896 23 1 0.000010916 -0.000028818 -0.000024464 24 1 -0.000005499 -0.000006327 0.000011298 25 1 -0.000026266 0.000029380 0.000031334 26 1 0.000003540 0.000030426 0.000012698 27 1 0.000006968 0.000009441 0.000029484 28 1 -0.000020387 0.000018704 -0.000028148 29 1 -0.000020039 0.000015694 0.000017320 30 8 0.000067096 0.000122646 -0.000295935 31 1 -0.000027344 -0.000058551 0.000059689 32 8 0.000068105 0.000039305 0.000159857 33 1 0.000050370 -0.000060783 -0.000111639 34 8 0.000029090 -0.000040485 0.000094742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295935 RMS 0.000069677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000328005 RMS 0.000047344 Search for a local minimum. Step number 26 out of a maximum of 192 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 20 21 22 23 24 25 26 DE= 3.35D-06 DEPred=-3.04D-06 R=-1.10D+00 Trust test=-1.10D+00 RLast= 7.32D-02 DXMaxT set to 3.64D-01 ITU= -1 1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00090 0.00182 0.00340 0.00395 0.00549 Eigenvalues --- 0.00602 0.01230 0.01343 0.01479 0.01568 Eigenvalues --- 0.01728 0.01997 0.02012 0.02310 0.02428 Eigenvalues --- 0.02529 0.02785 0.02983 0.03176 0.03654 Eigenvalues --- 0.04416 0.05253 0.05384 0.05604 0.05702 Eigenvalues --- 0.05830 0.05944 0.06242 0.06859 0.06992 Eigenvalues --- 0.07296 0.07651 0.08202 0.09142 0.11264 Eigenvalues --- 0.11967 0.12920 0.13661 0.14005 0.15222 Eigenvalues --- 0.15371 0.15904 0.15996 0.16006 0.16041 Eigenvalues --- 0.16146 0.16326 0.16493 0.17165 0.18429 Eigenvalues --- 0.20124 0.21655 0.22392 0.22788 0.23067 Eigenvalues --- 0.24245 0.24902 0.25013 0.25211 0.25477 Eigenvalues --- 0.27633 0.29405 0.30064 0.30722 0.31585 Eigenvalues --- 0.34001 0.34076 0.34091 0.34180 0.34262 Eigenvalues --- 0.34372 0.34579 0.35253 0.35781 0.36482 Eigenvalues --- 0.36729 0.39229 0.40958 0.42179 0.43014 Eigenvalues --- 0.43646 0.45220 0.45268 0.45685 0.46319 Eigenvalues --- 0.47662 0.48325 0.49036 0.50998 0.51536 Eigenvalues --- 0.52750 0.52991 0.56977 0.62966 0.75475 Eigenvalues --- 0.90074 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.39045019D-05. 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 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.38532 0.61468 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02155685 RMS(Int)= 0.00019304 Iteration 2 RMS(Cart)= 0.00030576 RMS(Int)= 0.00000124 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01884 0.00007 -0.00025 0.00038 0.00013 3.01898 R2 3.05463 0.00001 0.00052 0.00004 0.00056 3.05519 R3 3.07451 0.00004 -0.00022 -0.00017 -0.00038 3.07413 R4 2.78420 -0.00007 0.00005 0.00009 0.00014 2.78434 R5 2.72628 -0.00006 -0.00019 0.00023 0.00003 2.72631 R6 2.87929 -0.00006 -0.00020 0.00007 -0.00013 2.87916 R7 2.06922 -0.00002 0.00007 -0.00003 0.00004 2.06926 R8 2.07105 0.00000 -0.00003 -0.00003 -0.00006 2.07099 R9 2.71027 0.00002 0.00003 0.00008 0.00011 2.71038 R10 2.90468 0.00004 0.00019 -0.00029 -0.00010 2.90458 R11 2.06766 0.00001 0.00004 -0.00005 -0.00001 2.06765 R12 2.67959 -0.00001 -0.00008 0.00011 0.00002 2.67961 R13 2.78799 -0.00001 -0.00015 0.00034 0.00019 2.78818 R14 2.90375 0.00002 -0.00022 0.00054 0.00031 2.90406 R15 2.06597 0.00001 0.00003 -0.00007 -0.00004 2.06592 R16 2.56483 -0.00001 0.00000 -0.00011 -0.00011 2.56473 R17 2.71199 0.00003 -0.00007 0.00023 0.00016 2.71215 R18 2.57389 0.00004 0.00002 0.00008 0.00009 2.57398 R19 2.04660 0.00000 0.00003 -0.00003 -0.00001 2.04659 R20 2.70700 -0.00004 0.00008 -0.00022 -0.00014 2.70685 R21 2.04697 0.00000 0.00001 -0.00001 -0.00000 2.04696 R22 2.49771 -0.00004 0.00003 -0.00011 -0.00008 2.49764 R23 2.58308 0.00012 -0.00016 0.00057 0.00041 2.58349 R24 2.58046 0.00002 0.00005 -0.00004 0.00001 2.58046 R25 2.31951 -0.00008 -0.00002 -0.00003 -0.00005 2.31945 R26 1.90675 0.00002 -0.00007 0.00020 0.00013 1.90688 R27 1.91086 0.00000 -0.00005 0.00017 0.00011 1.91097 R28 2.89502 0.00003 0.00001 0.00001 0.00003 2.89504 R29 2.07154 -0.00001 0.00004 -0.00009 -0.00005 2.07149 R30 2.06255 0.00001 -0.00001 0.00003 0.00002 2.06258 R31 2.68855 -0.00004 -0.00007 0.00014 0.00007 2.68862 R32 2.08060 0.00000 -0.00002 0.00001 -0.00001 2.08059 R33 1.83342 -0.00001 0.00000 -0.00003 -0.00002 1.83340 R34 1.83568 -0.00005 -0.00009 0.00002 -0.00007 1.83561 R35 1.83699 -0.00004 -0.00007 -0.00003 -0.00009 1.83689 A1 1.75294 0.00033 0.00147 0.00045 0.00193 1.75487 A2 1.85458 -0.00006 -0.00141 -0.00042 -0.00184 1.85274 A3 1.99535 -0.00014 0.00031 0.00031 0.00063 1.99597 A4 1.77104 -0.00022 0.00052 0.00062 0.00114 1.77218 A5 2.06674 -0.00006 -0.00168 -0.00088 -0.00255 2.06418 A6 1.99141 0.00016 0.00079 -0.00002 0.00078 1.99219 A7 2.12619 0.00010 -0.00003 -0.00014 -0.00017 2.12602 A8 1.88220 -0.00003 -0.00014 -0.00020 -0.00034 1.88186 A9 1.90684 -0.00000 -0.00002 0.00061 0.00058 1.90742 A10 1.90538 -0.00000 0.00008 -0.00056 -0.00048 1.90490 A11 1.94070 0.00000 -0.00024 -0.00011 -0.00035 1.94035 A12 1.92473 0.00002 0.00020 0.00035 0.00054 1.92527 A13 1.90359 0.00000 0.00013 -0.00009 0.00004 1.90362 A14 1.93103 -0.00003 -0.00046 0.00045 -0.00001 1.93102 A15 1.96125 0.00001 0.00014 0.00025 0.00039 1.96164 A16 1.91296 0.00001 -0.00007 -0.00021 -0.00028 1.91267 A17 1.85068 0.00001 0.00020 -0.00021 -0.00001 1.85067 A18 1.87821 0.00003 0.00039 -0.00062 -0.00023 1.87798 A19 1.92725 -0.00002 -0.00018 0.00031 0.00013 1.92738 A20 1.94093 0.00001 -0.00010 0.00037 0.00027 1.94120 A21 1.90447 0.00001 -0.00020 0.00047 0.00027 1.90474 A22 1.85446 -0.00000 -0.00027 0.00074 0.00046 1.85493 A23 1.92100 -0.00001 0.00032 -0.00096 -0.00064 1.92035 A24 1.98462 -0.00001 0.00015 -0.00048 -0.00033 1.98429 A25 1.86099 0.00002 0.00019 -0.00030 -0.00010 1.86089 A26 1.93849 -0.00001 -0.00018 0.00050 0.00032 1.93881 A27 2.14016 0.00005 -0.00002 0.00023 0.00022 2.14037 A28 2.01825 -0.00005 0.00000 -0.00011 -0.00011 2.01814 A29 2.12432 -0.00000 0.00003 -0.00013 -0.00010 2.12422 A30 2.10277 -0.00000 0.00001 0.00004 0.00005 2.10282 A31 2.02403 0.00000 -0.00008 0.00030 0.00022 2.02425 A32 2.15636 -0.00000 0.00006 -0.00033 -0.00027 2.15608 A33 2.03466 -0.00001 -0.00002 0.00004 0.00002 2.03468 A34 2.11232 0.00000 0.00008 -0.00002 0.00006 2.11238 A35 2.13618 0.00001 -0.00006 -0.00002 -0.00008 2.13610 A36 2.15772 0.00003 -0.00003 0.00001 -0.00002 2.15770 A37 2.08628 -0.00002 0.00000 -0.00001 -0.00000 2.08627 A38 2.03889 -0.00001 0.00003 -0.00002 0.00001 2.03891 A39 2.09869 0.00000 0.00002 0.00003 0.00005 2.09874 A40 2.04790 -0.00001 -0.00002 0.00001 -0.00002 2.04788 A41 2.05418 -0.00005 -0.00005 -0.00009 -0.00014 2.05404 A42 2.18111 0.00007 0.00007 0.00008 0.00016 2.18126 A43 2.08451 -0.00001 0.00050 -0.00188 -0.00138 2.08312 A44 2.02062 -0.00002 0.00042 -0.00179 -0.00138 2.01924 A45 2.04047 0.00000 0.00058 -0.00214 -0.00157 2.03890 A46 1.78846 0.00002 -0.00032 0.00108 0.00076 1.78922 A47 1.91794 -0.00002 -0.00023 0.00029 0.00006 1.91800 A48 1.95155 0.00000 0.00013 -0.00036 -0.00023 1.95132 A49 1.93114 0.00000 -0.00018 0.00039 0.00021 1.93135 A50 1.99157 -0.00002 0.00024 -0.00070 -0.00046 1.99111 A51 1.88227 0.00001 0.00031 -0.00060 -0.00029 1.88198 A52 1.78117 -0.00002 -0.00002 0.00045 0.00043 1.78160 A53 1.85882 -0.00002 -0.00020 0.00006 -0.00014 1.85868 A54 1.95537 0.00001 0.00001 -0.00007 -0.00006 1.95531 A55 1.96540 0.00002 -0.00004 0.00015 0.00011 1.96551 A56 1.96147 0.00000 0.00014 -0.00034 -0.00020 1.96127 A57 1.93421 -0.00000 0.00008 -0.00018 -0.00010 1.93411 A58 1.88353 -0.00002 0.00001 -0.00011 -0.00010 1.88342 A59 1.95062 0.00007 -0.00182 -0.00019 -0.00201 1.94861 A60 1.90667 0.00005 0.00042 -0.00072 -0.00030 1.90637 D1 0.97326 -0.00006 0.00128 0.00678 0.00806 0.98132 D2 -0.86512 0.00008 0.00058 0.00607 0.00665 -0.85847 D3 -3.07768 0.00001 0.00043 0.00620 0.00663 -3.07105 D4 3.14088 -0.00001 -0.01958 -0.01095 -0.03053 3.11035 D5 -1.23745 -0.00004 -0.02052 -0.01110 -0.03162 -1.26907 D6 0.95642 -0.00005 -0.02013 -0.01118 -0.03131 0.92511 D7 -1.82822 0.00005 -0.01254 -0.00435 -0.01689 -1.84511 D8 2.62971 -0.00021 -0.01392 -0.00493 -0.01885 2.61086 D9 0.38671 -0.00006 -0.01268 -0.00428 -0.01696 0.36975 D10 -3.05654 0.00009 0.00438 0.01581 0.02020 -3.03634 D11 -0.94507 0.00007 0.00400 0.01591 0.01991 -0.92515 D12 1.13528 0.00007 0.00419 0.01583 0.02002 1.15530 D13 1.00599 0.00001 0.00028 0.00360 0.00388 1.00987 D14 3.07090 0.00000 0.00032 0.00379 0.00411 3.07501 D15 -1.06250 -0.00001 0.00012 0.00422 0.00434 -1.05816 D16 -1.08419 0.00002 0.00054 0.00304 0.00358 -1.08061 D17 0.98072 0.00002 0.00057 0.00324 0.00382 0.98453 D18 3.13049 0.00001 0.00038 0.00367 0.00405 3.13454 D19 3.08509 0.00000 0.00040 0.00300 0.00340 3.08849 D20 -1.13319 0.00000 0.00044 0.00319 0.00363 -1.12956 D21 1.01659 -0.00001 0.00025 0.00362 0.00386 1.02045 D22 1.93428 0.00002 0.00374 -0.00627 -0.00252 1.93176 D23 -0.19682 0.00002 0.00371 -0.00670 -0.00298 -0.19981 D24 -2.25940 0.00002 0.00363 -0.00664 -0.00301 -2.26241 D25 -1.61448 -0.00000 -0.00135 0.00114 -0.00020 -1.61469 D26 2.60492 -0.00001 -0.00121 0.00075 -0.00046 2.60446 D27 0.48744 -0.00000 -0.00119 0.00097 -0.00022 0.48722 D28 0.49723 -0.00003 -0.00170 0.00170 0.00001 0.49723 D29 -1.56655 -0.00004 -0.00156 0.00131 -0.00025 -1.56681 D30 2.59915 -0.00003 -0.00154 0.00153 -0.00001 2.59914 D31 2.52696 -0.00000 -0.00121 0.00100 -0.00021 2.52675 D32 0.46318 -0.00002 -0.00108 0.00061 -0.00047 0.46271 D33 -1.65430 -0.00001 -0.00106 0.00083 -0.00022 -1.65453 D34 -2.33785 0.00001 -0.00408 0.00878 0.00470 -2.33316 D35 -0.19144 -0.00000 -0.00418 0.00891 0.00473 -0.18671 D36 1.90886 -0.00002 -0.00438 0.00941 0.00503 1.91390 D37 0.16282 -0.00001 0.00181 -0.00035 0.00145 0.16427 D38 -2.94677 -0.00000 0.00100 0.00014 0.00113 -2.94563 D39 -1.90381 -0.00000 0.00219 -0.00130 0.00089 -1.90291 D40 1.26980 0.00000 0.00138 -0.00081 0.00058 1.27037 D41 2.23709 -0.00000 0.00218 -0.00141 0.00078 2.23786 D42 -0.87250 0.00000 0.00137 -0.00092 0.00046 -0.87204 D43 0.49689 -0.00001 0.00290 -0.00738 -0.00448 0.49241 D44 -1.55646 -0.00001 0.00338 -0.00853 -0.00515 -1.56161 D45 2.63710 -0.00002 0.00306 -0.00774 -0.00468 2.63242 D46 2.59202 -0.00001 0.00256 -0.00659 -0.00403 2.58798 D47 0.53867 -0.00001 0.00304 -0.00774 -0.00470 0.53397 D48 -1.55096 -0.00002 0.00272 -0.00695 -0.00423 -1.55519 D49 -1.59205 0.00001 0.00278 -0.00695 -0.00417 -1.59621 D50 2.63779 0.00001 0.00326 -0.00810 -0.00484 2.63295 D51 0.54816 -0.00000 0.00295 -0.00731 -0.00436 0.54380 D52 -3.11337 -0.00000 -0.00032 0.00051 0.00019 -3.11319 D53 0.01984 0.00001 -0.00035 0.00096 0.00060 0.02045 D54 -0.00571 -0.00001 0.00053 -0.00001 0.00052 -0.00518 D55 3.12751 -0.00000 0.00050 0.00044 0.00094 3.12845 D56 3.09381 0.00001 0.00014 -0.00065 -0.00051 3.09330 D57 -0.04707 -0.00000 -0.00005 -0.00023 -0.00028 -0.04735 D58 -0.01609 0.00001 -0.00066 -0.00018 -0.00083 -0.01693 D59 3.12621 -0.00000 -0.00084 0.00024 -0.00060 3.12561 D60 0.01763 0.00000 -0.00012 0.00004 -0.00008 0.01755 D61 -3.13306 0.00001 -0.00025 0.00083 0.00059 -3.13247 D62 -3.11492 -0.00001 -0.00009 -0.00045 -0.00054 -3.11546 D63 0.01757 0.00000 -0.00022 0.00035 0.00013 0.01771 D64 -0.00877 0.00000 -0.00017 0.00013 -0.00003 -0.00880 D65 -3.12316 0.00001 -0.00029 0.00072 0.00043 -3.12274 D66 -3.14113 -0.00000 -0.00004 -0.00067 -0.00071 3.14134 D67 0.02766 -0.00000 -0.00016 -0.00009 -0.00026 0.02741 D68 -0.01327 0.00000 0.00003 -0.00033 -0.00030 -0.01357 D69 3.10181 -0.00000 0.00015 -0.00090 -0.00075 3.10106 D70 -0.35886 -0.00004 0.00221 -0.00850 -0.00629 -0.36516 D71 -2.94471 0.00002 -0.00074 0.00283 0.00209 -2.94262 D72 2.80810 -0.00004 0.00209 -0.00796 -0.00587 2.80224 D73 0.22226 0.00002 -0.00086 0.00338 0.00252 0.22477 D74 0.02491 -0.00001 0.00037 0.00034 0.00071 0.02562 D75 -3.11745 0.00000 0.00057 -0.00012 0.00046 -3.11699 D76 -0.59122 0.00002 -0.00067 0.00328 0.00260 -0.58861 D77 1.39500 0.00000 -0.00093 0.00365 0.00272 1.39771 D78 -2.68888 0.00002 -0.00074 0.00326 0.00251 -2.68636 D79 1.45272 0.00001 -0.00119 0.00437 0.00317 1.45590 D80 -2.84425 -0.00001 -0.00145 0.00474 0.00329 -2.84096 D81 -0.64494 0.00001 -0.00126 0.00435 0.00308 -0.64185 D82 -2.70412 0.00002 -0.00075 0.00337 0.00262 -2.70150 D83 -0.71790 -0.00000 -0.00101 0.00374 0.00273 -0.71517 D84 1.48141 0.00002 -0.00082 0.00335 0.00253 1.48394 D85 2.92443 0.00002 0.00010 0.00066 0.00076 2.92519 D86 0.98611 0.00004 0.00026 0.00002 0.00028 0.98639 D87 -1.22783 0.00002 0.00004 0.00050 0.00054 -1.22729 Item Value Threshold Converged? Maximum Force 0.000328 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.129627 0.001800 NO RMS Displacement 0.021595 0.001200 NO Predicted change in Energy=-6.990943D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.189174 0.054665 -0.096921 2 8 0 0.171808 0.081402 1.500335 3 6 0 1.387614 0.161453 2.272856 4 6 0 1.016446 0.013953 3.743159 5 8 0 0.331114 -1.225460 3.969694 6 6 0 1.130120 -2.123861 4.721464 7 7 0 1.085737 -3.456035 4.088796 8 6 0 0.527903 -3.669266 2.870053 9 6 0 0.481397 -4.923705 2.341363 10 6 0 1.024674 -5.978153 3.144341 11 7 0 1.561789 -5.787595 4.336845 12 6 0 1.637193 -4.530354 4.864398 13 8 0 2.138843 -4.251484 5.949338 14 7 0 1.029324 -7.257747 2.663051 15 1 0 0.391519 -7.510196 1.922978 16 1 0 1.256221 -7.978232 3.335384 17 1 0 0.045839 -5.102739 1.365876 18 1 0 0.129046 -2.794613 2.371249 19 6 0 2.538213 -1.510270 4.770719 20 6 0 2.250530 -0.009679 4.659111 21 8 0 1.845921 0.563372 5.896910 22 1 0 2.539595 0.382126 6.550546 23 1 0 3.095953 0.548133 4.227480 24 1 0 3.126064 -1.856212 3.912592 25 1 0 3.072914 -1.794920 5.678668 26 1 0 0.716828 -2.241176 5.726750 27 1 0 0.340480 0.823725 4.033869 28 1 0 2.070660 -0.633464 1.955698 29 1 0 1.862426 1.133220 2.096028 30 8 0 1.146932 -1.220767 -0.361136 31 1 0 1.247101 -1.403210 -1.309939 32 8 0 1.149034 1.283809 -0.559759 33 1 0 0.598990 2.006715 -0.905773 34 8 0 -1.146198 0.065426 -0.719496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.597574 0.000000 3 C 2.657726 1.442700 0.000000 4 C 3.928391 2.397545 1.523586 0.000000 5 O 4.265704 2.798392 2.432895 1.434274 0.000000 6 C 5.371052 4.019605 3.359262 2.353774 1.417990 7 N 5.536160 4.477595 4.058939 3.487848 2.357776 8 C 4.773399 4.008795 3.971165 3.816685 2.687029 9 C 5.551107 5.084709 5.165729 5.160598 4.043645 10 C 6.899184 6.336272 6.211761 6.021959 4.873431 11 N 7.461526 6.665056 6.299330 5.857288 4.739456 12 C 6.908968 5.893434 5.365764 4.721570 3.664514 13 O 7.674723 6.514350 5.792657 4.931627 4.042734 14 N 7.860959 7.479996 7.438088 7.351491 6.211546 15 H 7.832500 7.606527 7.743954 7.766364 6.609887 16 H 8.800383 8.336729 8.209793 8.006172 6.845298 17 H 5.362755 5.187414 5.507694 5.724866 4.679160 18 H 3.770128 3.005292 3.214343 3.249255 2.249022 19 C 5.626805 4.339206 3.218362 2.386401 2.365173 20 C 5.183935 3.782493 2.543250 1.537040 2.374359 21 O 6.239360 4.729147 3.674963 2.372453 3.034588 22 H 7.058367 5.585830 4.435582 3.215114 3.757994 23 H 5.233864 4.025641 2.624595 2.200970 3.294909 24 H 5.324751 4.277962 3.127605 2.824307 2.865808 25 H 6.715233 5.421759 4.274013 3.353696 3.280602 26 H 6.282074 4.853246 4.260511 3.018279 2.065841 27 H 4.204494 2.645428 2.153197 1.094153 2.050211 28 H 2.868233 2.079430 1.095004 2.173829 2.726290 29 H 2.961770 2.078308 1.095922 2.163674 3.379188 30 O 1.616737 2.472162 2.984355 4.287983 4.407002 31 H 2.171641 3.355289 3.912076 5.253128 5.361451 32 O 1.626759 2.577739 3.056192 4.488342 5.242267 33 H 2.152368 3.111056 3.759069 5.075228 5.855671 34 O 1.473408 2.581674 3.922193 4.959331 5.083044 6 7 8 9 10 6 C 0.000000 7 N 1.475441 0.000000 8 C 2.485692 1.357195 0.000000 9 C 3.731602 2.360679 1.362092 0.000000 10 C 4.165814 2.693846 2.377599 1.432405 0.000000 11 N 3.709073 2.392557 2.776278 2.428066 1.321693 12 C 2.463485 1.435208 2.439140 2.802908 2.330214 13 O 2.655555 2.281094 3.523648 4.026971 3.477178 14 N 5.532089 4.060658 3.629252 2.418979 1.367121 15 H 6.114709 4.648540 3.958320 2.621652 2.059070 16 H 6.017539 4.587697 4.394789 3.304325 2.022480 17 H 4.616205 3.347732 2.133021 1.083207 2.210748 18 H 2.641130 2.074296 1.083010 2.158258 3.396285 19 C 1.536764 2.522044 3.509293 4.667312 4.989778 20 C 2.393527 3.682306 4.422754 5.713969 6.278530 21 O 3.019150 4.472448 5.367891 6.679211 7.144414 22 H 3.407658 4.785959 5.831527 7.078507 7.372271 23 H 3.353814 4.482584 5.120932 6.350933 6.932229 24 H 2.170184 2.598733 3.335339 4.344253 4.690037 25 H 2.190637 3.039058 4.228306 5.257648 5.302598 26 H 1.093239 2.072407 3.199351 4.325764 4.552868 27 H 3.128032 4.344510 4.645057 5.993111 6.893833 28 H 3.279536 3.672477 3.525938 4.591368 5.574286 29 H 4.247089 5.063164 5.044198 6.217215 7.236879 30 O 5.162236 4.980166 4.101088 4.632298 5.910671 31 H 6.075430 5.778102 4.808804 5.129541 6.389068 32 O 6.285212 6.639216 6.056597 6.884437 8.153031 33 H 7.000682 7.417834 6.817527 7.654308 8.963412 34 O 6.291156 6.364109 5.443840 6.075306 7.494449 11 12 13 14 15 11 N 0.000000 12 C 1.365523 0.000000 13 O 2.300600 1.227402 0.000000 14 N 2.290513 3.557261 4.590025 0.000000 15 H 3.188047 4.368422 5.466619 1.009076 0.000000 16 H 2.428000 3.790895 4.636855 1.011243 1.720947 17 H 3.404966 3.885831 5.110129 2.700734 2.495137 18 H 3.856717 3.391621 4.354822 4.562369 4.744108 19 C 4.408760 3.153017 3.010464 6.304958 6.979759 20 C 5.827739 4.566709 4.435095 7.616436 8.197567 21 O 6.545940 5.201509 4.824043 8.502622 9.115368 22 H 6.627371 5.271612 4.689605 8.704091 9.397732 23 H 6.519745 5.322093 5.188176 8.224971 8.806893 24 H 4.252378 3.205262 3.295492 5.927415 6.588159 25 H 4.474980 3.194829 2.642056 6.566025 7.345711 26 H 3.901652 2.613629 2.472450 5.886416 6.506695 27 H 6.730004 5.571122 5.714969 8.225803 8.597250 28 H 5.700341 4.882026 5.389237 6.742837 7.078844 29 H 7.280751 6.307984 6.627174 8.451266 8.769387 30 O 6.564987 6.204830 7.070446 6.753122 6.733850 31 H 7.155980 6.932073 7.848884 7.078678 6.962690 32 O 8.611147 7.966446 8.601600 9.130116 9.169097 33 H 9.442632 8.781002 9.408971 9.937401 9.930582 34 O 8.194976 7.749085 8.596542 8.354842 8.169289 16 17 18 19 20 16 H 0.000000 17 H 3.689505 0.000000 18 H 5.391659 2.518957 0.000000 19 C 6.748201 5.541725 3.634705 0.000000 20 C 8.138719 6.453319 4.182208 1.531990 0.000000 21 O 8.936899 7.474984 5.162752 2.459180 1.422759 22 H 9.048752 7.948797 5.776586 2.597875 1.953099 23 H 8.768087 7.030244 4.839637 2.200728 1.100999 24 H 6.427177 5.149125 3.498349 1.096187 2.175669 25 H 6.857456 6.221337 4.539247 1.091468 2.214249 26 H 6.238861 5.258896 3.451256 2.183039 2.910614 27 H 8.876987 6.505995 3.987653 3.289454 2.175725 28 H 7.517477 4.941884 2.934810 2.985253 2.780270 29 H 9.215316 6.536076 4.302118 3.820824 2.833062 30 O 7.703216 4.389155 3.313459 5.324980 5.280866 31 H 8.050467 4.721180 4.091112 6.217141 6.211148 32 O 10.048334 6.761147 5.124910 6.176624 5.488443 33 H 10.868235 7.484030 5.832021 6.953584 6.145027 34 O 9.322773 5.699092 4.399860 6.797070 6.361825 21 22 23 24 25 21 O 0.000000 22 H 0.970193 0.000000 23 H 2.085620 2.394521 0.000000 24 H 3.380928 3.508975 2.425064 0.000000 25 H 2.667337 2.405022 2.756152 1.767939 0.000000 26 H 3.028084 3.298914 3.960844 3.040359 2.398457 27 H 2.409369 3.371169 2.775981 3.867330 4.126604 28 H 4.125055 4.729054 2.758331 2.537405 4.026661 29 H 3.843398 4.567870 2.531207 3.719326 4.782739 30 O 6.544836 7.230500 5.289905 4.752421 6.365398 31 H 7.494312 8.163651 6.155405 5.568711 7.233786 32 O 6.534008 7.300899 5.220093 5.811222 7.217884 33 H 7.065024 7.874131 5.891738 6.672701 7.995473 34 O 7.278568 8.157137 6.534633 6.587955 7.886590 26 27 28 29 30 26 H 0.000000 27 H 3.521519 0.000000 28 H 4.317224 3.071761 0.000000 29 H 5.087345 2.483412 1.784440 0.000000 30 O 6.187776 4.913896 2.562405 3.477189 0.000000 31 H 7.106220 5.859819 3.454728 4.291004 0.971364 32 O 7.220284 4.686881 3.294367 2.754053 2.512441 33 H 7.877107 5.085897 4.162256 3.371953 3.318661 34 O 7.095446 5.037827 4.241849 4.256663 2.653518 31 32 33 34 31 H 0.000000 32 O 2.791497 0.000000 33 H 3.494422 0.972043 0.000000 34 O 2.869389 2.603472 2.617056 0.000000 Stoichiometry C9H14N3O7P Framework group C1[X(C9H14N3O7P)] Deg. of freedom 96 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 3.390161 -1.226655 -0.056960 2 8 0 2.498091 0.004935 -0.546491 3 6 0 1.951110 0.964245 0.381905 4 6 0 1.040227 1.902651 -0.399759 5 8 0 0.004646 1.165190 -1.063735 6 6 0 -1.262627 1.422703 -0.482013 7 7 0 -1.969185 0.143877 -0.276323 8 6 0 -1.365030 -1.060505 -0.438921 9 6 0 -2.068167 -2.214716 -0.269536 10 6 0 -3.455344 -2.077585 0.060191 11 7 0 -4.059884 -0.912074 0.211807 12 6 0 -3.357838 0.250567 0.070207 13 8 0 -3.824470 1.376446 0.215691 14 7 0 -4.213067 -3.196828 0.265549 15 1 0 -3.904017 -4.079706 -0.112932 16 1 0 -5.211822 -3.046844 0.316603 17 1 0 -1.592866 -3.180733 -0.388862 18 1 0 -0.317487 -1.032740 -0.712405 19 6 0 -0.990689 2.194136 0.818981 20 6 0 0.324741 2.915404 0.508482 21 8 0 0.133593 4.091164 -0.269524 22 1 0 -0.483783 4.667668 0.207722 23 1 0 0.905448 3.137591 1.417114 24 1 0 -0.859334 1.490601 1.649288 25 1 0 -1.815366 2.862038 1.074162 26 1 0 -1.876601 2.012392 -1.167923 27 1 0 1.620999 2.422139 -1.167878 28 1 0 1.396519 0.435161 1.163910 29 1 0 2.771279 1.526500 0.842599 30 8 0 2.379166 -1.925207 0.993636 31 1 0 2.762140 -2.730983 1.377825 32 8 0 4.514917 -0.603099 0.939258 33 1 0 5.373274 -0.587886 0.483342 34 8 0 3.941039 -2.049630 -1.147912 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4109628 0.1982909 0.1422660 Standard basis: 6-31G(d) (6D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 332 symmetry adapted basis functions of A symmetry. 332 basis functions, 640 primitive gaussians, 332 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1843.2345013005 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 332 RedAO= T EigKep= 1.17D-03 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-13362/484748/Gau-9705.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000914 0.000614 0.000004 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) = -1383.63498092 A.U. after 10 cycles NFock= 10 Conv=0.63D-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 -0.000191376 -0.000176820 0.000097954 2 8 0.000137611 0.000111547 -0.000177954 3 6 -0.000002909 -0.000057846 0.000053019 4 6 -0.000084600 -0.000057099 -0.000025202 5 8 0.000109269 -0.000054812 -0.000088886 6 6 -0.000088009 0.000022057 0.000036661 7 7 0.000008427 0.000003499 -0.000084291 8 6 -0.000020094 0.000049348 0.000010644 9 6 0.000025129 -0.000073770 -0.000009411 10 6 -0.000011401 0.000213402 0.000116718 11 7 -0.000003660 -0.000049358 -0.000068417 12 6 0.000012657 0.000028731 0.000131165 13 8 -0.000025738 0.000007160 -0.000068890 14 7 0.000027919 -0.000153773 -0.000075563 15 1 -0.000027016 -0.000000549 -0.000010535 16 1 0.000005487 -0.000004383 0.000018368 17 1 -0.000000587 0.000012819 0.000000737 18 1 0.000003123 -0.000014327 0.000008103 19 6 -0.000000411 -0.000072469 -0.000056974 20 6 0.000035369 0.000105636 0.000127257 21 8 -0.000020679 -0.000062424 -0.000040204 22 1 0.000023275 0.000047816 -0.000013500 23 1 0.000013734 -0.000028600 -0.000021028 24 1 -0.000007941 0.000007591 -0.000007230 25 1 -0.000021601 0.000017762 0.000022672 26 1 0.000029374 0.000004569 0.000014531 27 1 0.000024055 0.000015360 0.000037153 28 1 0.000019323 0.000019876 -0.000000843 29 1 -0.000032237 0.000012395 0.000011279 30 8 -0.000106663 0.000060595 0.000033449 31 1 0.000074467 -0.000041757 0.000030921 32 8 0.000010181 0.000083175 -0.000010883 33 1 0.000034743 0.000018052 -0.000001095 34 8 0.000050783 0.000006598 0.000010274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000213402 RMS 0.000064056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000172940 RMS 0.000037562 Search for a local minimum. Step number 27 out of a maximum of 192 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 20 21 22 23 24 25 26 27 DE= -8.46D-06 DEPred=-6.99D-06 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 7.62D-02 DXNew= 6.1279D-01 2.2871D-01 Trust test= 1.21D+00 RLast= 7.62D-02 DXMaxT set to 3.64D-01 ITU= 1 -1 1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 1 1 1 0 Eigenvalues --- 0.00072 0.00147 0.00347 0.00368 0.00524 Eigenvalues --- 0.00552 0.01235 0.01244 0.01409 0.01568 Eigenvalues --- 0.01729 0.02010 0.02016 0.02311 0.02478 Eigenvalues --- 0.02567 0.02804 0.03002 0.03181 0.03654 Eigenvalues --- 0.04417 0.05258 0.05422 0.05636 0.05696 Eigenvalues --- 0.05832 0.05957 0.06262 0.06864 0.07030 Eigenvalues --- 0.07312 0.07643 0.08199 0.09182 0.11265 Eigenvalues --- 0.11975 0.13004 0.13623 0.14018 0.15130 Eigenvalues --- 0.15637 0.15833 0.15995 0.16003 0.16043 Eigenvalues --- 0.16080 0.16324 0.16517 0.17296 0.18532 Eigenvalues --- 0.20180 0.21655 0.22480 0.22781 0.22987 Eigenvalues --- 0.24296 0.24833 0.25017 0.25229 0.25613 Eigenvalues --- 0.27798 0.29393 0.30114 0.30782 0.31636 Eigenvalues --- 0.34030 0.34075 0.34095 0.34180 0.34262 Eigenvalues --- 0.34377 0.34582 0.35217 0.35782 0.36678 Eigenvalues --- 0.36932 0.39292 0.40957 0.42230 0.43110 Eigenvalues --- 0.43793 0.45223 0.45291 0.45680 0.46645 Eigenvalues --- 0.47682 0.48320 0.49657 0.51092 0.51908 Eigenvalues --- 0.52961 0.54491 0.56974 0.62920 0.75461 Eigenvalues --- 0.90036 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-8.25779669D-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: 1.84375 -0.32994 -0.99133 0.65759 0.21312 RFO-DIIS coefs: -0.00999 -0.74081 0.35762 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01690106 RMS(Int)= 0.00009134 Iteration 2 RMS(Cart)= 0.00014600 RMS(Int)= 0.00002586 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01898 -0.00016 0.00123 -0.00091 0.00032 3.01930 R2 3.05519 -0.00005 -0.00080 0.00037 -0.00043 3.05476 R3 3.07413 0.00011 -0.00067 0.00067 -0.00000 3.07413 R4 2.78434 -0.00005 0.00002 -0.00001 0.00001 2.78435 R5 2.72631 0.00000 0.00022 0.00014 0.00037 2.72667 R6 2.87916 -0.00005 0.00025 -0.00008 0.00017 2.87933 R7 2.06926 -0.00000 -0.00005 -0.00002 -0.00007 2.06919 R8 2.07099 -0.00000 -0.00001 -0.00003 -0.00003 2.07096 R9 2.71038 -0.00002 0.00044 -0.00033 0.00010 2.71048 R10 2.90458 0.00002 -0.00060 0.00024 -0.00033 2.90425 R11 2.06765 0.00001 -0.00012 0.00006 -0.00006 2.06759 R12 2.67961 -0.00005 0.00080 -0.00060 0.00017 2.67978 R13 2.78818 -0.00000 -0.00013 0.00037 0.00024 2.78842 R14 2.90406 -0.00000 0.00064 -0.00013 0.00049 2.90456 R15 2.06592 0.00000 -0.00014 0.00007 -0.00006 2.06586 R16 2.56473 -0.00002 0.00007 -0.00017 -0.00010 2.56462 R17 2.71215 0.00001 0.00006 0.00021 0.00028 2.71243 R18 2.57398 0.00003 -0.00006 0.00012 0.00006 2.57404 R19 2.04659 -0.00002 -0.00002 -0.00007 -0.00009 2.04651 R20 2.70685 -0.00002 0.00013 -0.00029 -0.00016 2.70670 R21 2.04696 -0.00000 0.00000 -0.00003 -0.00002 2.04694 R22 2.49764 -0.00004 -0.00021 0.00007 -0.00014 2.49750 R23 2.58349 0.00017 -0.00022 0.00084 0.00063 2.58411 R24 2.58046 0.00003 0.00005 -0.00006 -0.00001 2.58045 R25 2.31945 -0.00007 -0.00000 -0.00004 -0.00004 2.31941 R26 1.90688 0.00002 0.00001 0.00019 0.00020 1.90708 R27 1.91097 0.00002 0.00006 0.00012 0.00018 1.91115 R28 2.89504 0.00003 -0.00018 0.00017 -0.00000 2.89504 R29 2.07149 -0.00000 -0.00008 0.00001 -0.00008 2.07142 R30 2.06258 0.00000 0.00010 -0.00008 0.00003 2.06260 R31 2.68862 -0.00005 0.00063 -0.00041 0.00022 2.68884 R32 2.08059 0.00000 -0.00001 0.00002 0.00002 2.08060 R33 1.83340 -0.00000 -0.00002 0.00000 -0.00002 1.83338 R34 1.83561 -0.00001 -0.00010 0.00016 0.00006 1.83567 R35 1.83689 -0.00001 -0.00008 0.00011 0.00003 1.83692 A1 1.75487 -0.00017 0.00070 -0.00190 -0.00119 1.75368 A2 1.85274 -0.00003 0.00058 -0.00025 0.00033 1.85308 A3 1.99597 0.00009 -0.00004 0.00058 0.00055 1.99652 A4 1.77218 0.00006 0.00066 -0.00003 0.00064 1.77283 A5 2.06418 0.00004 -0.00051 0.00080 0.00029 2.06447 A6 1.99219 -0.00001 -0.00109 0.00045 -0.00064 1.99155 A7 2.12602 0.00010 -0.00100 0.00113 0.00013 2.12614 A8 1.88186 -0.00003 0.00029 -0.00029 -0.00000 1.88186 A9 1.90742 0.00003 0.00056 0.00033 0.00088 1.90831 A10 1.90490 -0.00001 -0.00037 -0.00034 -0.00071 1.90419 A11 1.94035 -0.00003 -0.00028 0.00007 -0.00021 1.94014 A12 1.92527 0.00004 -0.00002 0.00023 0.00021 1.92549 A13 1.90362 0.00000 -0.00017 -0.00001 -0.00018 1.90344 A14 1.93102 -0.00004 0.00056 -0.00018 0.00041 1.93143 A15 1.96164 0.00001 0.00003 0.00001 0.00007 1.96172 A16 1.91267 0.00002 -0.00003 0.00014 0.00009 1.91276 A17 1.85067 0.00002 -0.00007 -0.00002 -0.00016 1.85051 A18 1.87798 0.00002 -0.00107 0.00045 -0.00061 1.87738 A19 1.92738 -0.00003 0.00054 -0.00039 0.00016 1.92754 A20 1.94120 0.00001 0.00034 0.00020 0.00033 1.94152 A21 1.90474 0.00000 0.00041 -0.00005 0.00041 1.90514 A22 1.85493 -0.00000 0.00085 -0.00019 0.00055 1.85548 A23 1.92035 0.00002 -0.00112 0.00041 -0.00068 1.91967 A24 1.98429 -0.00001 -0.00013 -0.00036 -0.00045 1.98384 A25 1.86089 0.00001 -0.00036 0.00006 -0.00032 1.86057 A26 1.93881 -0.00001 0.00029 0.00015 0.00047 1.93928 A27 2.14037 0.00005 0.00020 -0.00001 0.00019 2.14057 A28 2.01814 -0.00007 0.00001 -0.00012 -0.00012 2.01803 A29 2.12422 0.00002 -0.00023 0.00012 -0.00011 2.12411 A30 2.10282 -0.00002 0.00015 -0.00014 0.00001 2.10283 A31 2.02425 0.00001 0.00006 0.00024 0.00031 2.02456 A32 2.15608 0.00001 -0.00021 -0.00010 -0.00031 2.15577 A33 2.03468 -0.00000 0.00006 0.00002 0.00008 2.03475 A34 2.11238 -0.00001 0.00002 -0.00012 -0.00011 2.11227 A35 2.13610 0.00001 -0.00007 0.00010 0.00003 2.13613 A36 2.15770 0.00003 -0.00020 0.00019 -0.00001 2.15769 A37 2.08627 -0.00002 -0.00011 0.00008 -0.00004 2.08623 A38 2.03891 -0.00001 0.00031 -0.00028 0.00003 2.03894 A39 2.09874 -0.00001 0.00019 -0.00015 0.00004 2.09879 A40 2.04788 -0.00001 0.00004 -0.00005 -0.00000 2.04788 A41 2.05404 -0.00002 -0.00005 0.00005 0.00001 2.05405 A42 2.18126 0.00003 0.00000 -0.00001 -0.00000 2.18126 A43 2.08312 -0.00001 -0.00186 0.00025 -0.00167 2.08145 A44 2.01924 -0.00001 -0.00188 0.00034 -0.00159 2.01765 A45 2.03890 0.00001 -0.00251 0.00059 -0.00199 2.03690 A46 1.78922 0.00001 0.00125 -0.00010 0.00104 1.79027 A47 1.91800 -0.00001 0.00070 -0.00021 0.00050 1.91850 A48 1.95132 -0.00000 -0.00060 0.00007 -0.00048 1.95084 A49 1.93135 0.00000 0.00078 -0.00029 0.00051 1.93186 A50 1.99111 -0.00002 -0.00105 0.00013 -0.00089 1.99022 A51 1.88198 0.00002 -0.00089 0.00035 -0.00056 1.88142 A52 1.78160 -0.00004 0.00084 -0.00040 0.00039 1.78198 A53 1.85868 -0.00000 0.00016 0.00009 0.00025 1.85893 A54 1.95531 0.00001 -0.00011 -0.00011 -0.00020 1.95511 A55 1.96551 0.00003 0.00019 0.00006 0.00025 1.96576 A56 1.96127 0.00000 -0.00059 0.00005 -0.00052 1.96074 A57 1.93411 -0.00000 -0.00035 0.00026 -0.00010 1.93402 A58 1.88342 0.00000 -0.00026 0.00018 -0.00008 1.88335 A59 1.94861 0.00015 0.00004 0.00163 0.00168 1.95029 A60 1.90637 0.00007 -0.00189 0.00129 -0.00061 1.90577 D1 0.98132 0.00002 0.00398 0.00087 0.00484 0.98617 D2 -0.85847 0.00002 0.00284 0.00164 0.00448 -0.85399 D3 -3.07105 -0.00000 0.00382 0.00084 0.00467 -3.06638 D4 3.11035 0.00004 0.00152 0.00173 0.00324 3.11359 D5 -1.26907 -0.00002 0.00250 0.00092 0.00343 -1.26564 D6 0.92511 0.00004 0.00131 0.00200 0.00331 0.92841 D7 -1.84511 -0.00008 0.00432 -0.00103 0.00330 -1.84181 D8 2.61086 0.00009 0.00315 0.00111 0.00426 2.61512 D9 0.36975 -0.00000 0.00398 -0.00016 0.00382 0.37357 D10 -3.03634 0.00011 0.00969 0.00460 0.01428 -3.02206 D11 -0.92515 0.00007 0.00984 0.00470 0.01454 -0.91061 D12 1.15530 0.00009 0.00975 0.00468 0.01443 1.16973 D13 1.00987 0.00001 0.00429 -0.00068 0.00364 1.01351 D14 3.07501 0.00001 0.00460 -0.00081 0.00376 3.07878 D15 -1.05816 -0.00001 0.00529 -0.00120 0.00408 -1.05408 D16 -1.08061 0.00001 0.00360 -0.00094 0.00268 -1.07793 D17 0.98453 0.00001 0.00391 -0.00108 0.00281 0.98734 D18 3.13454 -0.00001 0.00459 -0.00147 0.00312 3.13766 D19 3.08849 0.00000 0.00401 -0.00113 0.00291 3.09139 D20 -1.12956 0.00000 0.00432 -0.00126 0.00303 -1.12653 D21 1.02045 -0.00001 0.00500 -0.00165 0.00335 1.02380 D22 1.93176 0.00002 -0.00625 0.00055 -0.00571 1.92605 D23 -0.19981 0.00002 -0.00657 0.00065 -0.00593 -0.20574 D24 -2.26241 0.00003 -0.00662 0.00089 -0.00574 -2.26815 D25 -1.61469 0.00002 0.00076 0.00024 0.00099 -1.61369 D26 2.60446 0.00001 0.00011 0.00032 0.00043 2.60489 D27 0.48722 0.00000 0.00050 0.00000 0.00051 0.48773 D28 0.49723 -0.00002 0.00142 0.00001 0.00143 0.49866 D29 -1.56681 -0.00003 0.00077 0.00009 0.00087 -1.56594 D30 2.59914 -0.00003 0.00117 -0.00023 0.00095 2.60008 D31 2.52675 0.00001 0.00039 0.00034 0.00071 2.52746 D32 0.46271 -0.00001 -0.00026 0.00042 0.00015 0.46286 D33 -1.65453 -0.00001 0.00013 0.00010 0.00022 -1.65430 D34 -2.33316 -0.00000 0.00851 -0.00057 0.00794 -2.32521 D35 -0.18671 -0.00002 0.00910 -0.00114 0.00796 -0.17874 D36 1.91390 -0.00003 0.00934 -0.00084 0.00848 1.92238 D37 0.16427 -0.00002 0.00084 -0.00225 -0.00145 0.16282 D38 -2.94563 -0.00001 0.00176 -0.00203 -0.00031 -2.94594 D39 -1.90291 -0.00001 -0.00044 -0.00174 -0.00214 -1.90505 D40 1.27037 -0.00000 0.00049 -0.00153 -0.00100 1.26937 D41 2.23786 0.00001 -0.00047 -0.00175 -0.00222 2.23565 D42 -0.87204 0.00001 0.00046 -0.00154 -0.00108 -0.87312 D43 0.49241 0.00002 -0.00780 0.00116 -0.00665 0.48576 D44 -1.56161 0.00001 -0.00964 0.00164 -0.00800 -1.56961 D45 2.63242 -0.00000 -0.00860 0.00129 -0.00732 2.62510 D46 2.58798 0.00001 -0.00679 0.00075 -0.00604 2.58195 D47 0.53397 0.00001 -0.00863 0.00123 -0.00739 0.52657 D48 -1.55519 -0.00001 -0.00759 0.00089 -0.00671 -1.56190 D49 -1.59621 0.00000 -0.00712 0.00069 -0.00643 -1.60264 D50 2.63295 -0.00000 -0.00897 0.00117 -0.00778 2.62517 D51 0.54380 -0.00001 -0.00793 0.00082 -0.00710 0.53670 D52 -3.11319 0.00000 0.00113 -0.00030 0.00083 -3.11236 D53 0.02045 0.00000 0.00110 0.00000 0.00110 0.02154 D54 -0.00518 -0.00001 0.00015 -0.00053 -0.00038 -0.00556 D55 3.12845 -0.00001 0.00012 -0.00023 -0.00011 3.12834 D56 3.09330 0.00001 -0.00092 0.00030 -0.00061 3.09269 D57 -0.04735 -0.00001 0.00046 -0.00054 -0.00007 -0.04743 D58 -0.01693 0.00001 -0.00001 0.00052 0.00051 -0.01642 D59 3.12561 -0.00000 0.00137 -0.00032 0.00105 3.12666 D60 0.01755 0.00000 -0.00033 0.00034 0.00001 0.01756 D61 -3.13247 0.00000 0.00037 0.00030 0.00067 -3.13180 D62 -3.11546 0.00000 -0.00030 0.00002 -0.00028 -3.11574 D63 0.01771 0.00000 0.00040 -0.00003 0.00038 0.01808 D64 -0.00880 -0.00000 0.00041 -0.00018 0.00023 -0.00857 D65 -3.12274 0.00000 0.00071 0.00005 0.00076 -3.12198 D66 3.14134 -0.00000 -0.00030 -0.00013 -0.00043 3.14091 D67 0.02741 0.00000 -0.00000 0.00010 0.00010 0.02750 D68 -0.01357 0.00001 -0.00028 0.00019 -0.00010 -0.01367 D69 3.10106 0.00000 -0.00058 -0.00003 -0.00061 3.10045 D70 -0.36516 -0.00001 -0.00856 0.00080 -0.00775 -0.37291 D71 -2.94262 0.00000 0.00380 -0.00152 0.00227 -2.94036 D72 2.80224 -0.00001 -0.00827 0.00100 -0.00725 2.79498 D73 0.22477 0.00000 0.00409 -0.00131 0.00276 0.22753 D74 0.02562 -0.00001 0.00008 -0.00034 -0.00026 0.02536 D75 -3.11699 0.00001 -0.00141 0.00057 -0.00085 -3.11784 D76 -0.58861 0.00001 0.00360 -0.00065 0.00299 -0.58563 D77 1.39771 -0.00000 0.00433 -0.00074 0.00360 1.40131 D78 -2.68636 0.00002 0.00352 -0.00030 0.00325 -2.68312 D79 1.45590 0.00000 0.00542 -0.00107 0.00436 1.46025 D80 -2.84096 -0.00001 0.00614 -0.00116 0.00497 -2.83599 D81 -0.64185 0.00001 0.00534 -0.00072 0.00461 -0.63724 D82 -2.70150 0.00001 0.00407 -0.00073 0.00337 -2.69813 D83 -0.71517 -0.00000 0.00479 -0.00082 0.00397 -0.71119 D84 1.48394 0.00002 0.00399 -0.00038 0.00362 1.48756 D85 2.92519 0.00002 0.00099 0.00113 0.00210 2.92728 D86 0.98639 0.00005 -0.00018 0.00153 0.00138 0.98776 D87 -1.22729 0.00003 0.00074 0.00121 0.00196 -1.22534 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.090873 0.001800 NO RMS Displacement 0.016950 0.001200 NO Predicted change in Energy=-2.482432D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.185703 0.040703 -0.090329 2 8 0 0.169141 0.088103 1.506625 3 6 0 1.386153 0.162670 2.278158 4 6 0 1.015479 0.018122 3.748971 5 8 0 0.328354 -1.219815 3.978456 6 6 0 1.129063 -2.121109 4.725106 7 7 0 1.086691 -3.450281 4.085721 8 6 0 0.527399 -3.658883 2.866906 9 6 0 0.482157 -4.911007 2.332563 10 6 0 1.028301 -5.968218 3.129794 11 7 0 1.566640 -5.782345 4.322402 12 6 0 1.640686 -4.527483 4.855764 13 8 0 2.142554 -4.253021 5.941702 14 7 0 1.035076 -7.245712 2.642056 15 1 0 0.391745 -7.496038 1.905908 16 1 0 1.262249 -7.968198 3.312290 17 1 0 0.045961 -5.086108 1.356660 18 1 0 0.126508 -2.782815 2.372331 19 6 0 2.536785 -1.506276 4.777498 20 6 0 2.249767 -0.005674 4.664348 21 8 0 1.846597 0.569459 5.901784 22 1 0 2.541383 0.389819 6.554670 23 1 0 3.095498 0.550741 4.231494 24 1 0 3.127893 -1.853055 3.922001 25 1 0 3.068788 -1.789695 5.687433 26 1 0 0.715559 -2.244336 5.729560 27 1 0 0.340520 0.829053 4.038655 28 1 0 2.065689 -0.635395 1.961493 29 1 0 1.865004 1.132159 2.099830 30 8 0 1.121017 -1.254587 -0.336309 31 1 0 1.221760 -1.451298 -1.282231 32 8 0 1.166276 1.247098 -0.569317 33 1 0 0.627890 1.975682 -0.921734 34 8 0 -1.149080 0.066602 -0.713732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.597743 0.000000 3 C 2.658135 1.442893 0.000000 4 C 3.928010 2.397771 1.523675 0.000000 5 O 4.261955 2.801062 2.433355 1.434326 0.000000 6 C 5.362068 4.020036 3.356977 2.354155 1.418080 7 N 5.517077 4.473678 4.050973 3.485440 2.358296 8 C 4.748572 4.002327 3.960852 3.812693 2.687790 9 C 5.520663 5.076539 5.153868 5.156254 4.044443 10 C 6.869228 6.328653 6.200091 6.018289 4.874165 11 N 7.435528 6.659111 6.289254 5.854743 4.740077 12 C 6.888333 5.889466 5.357833 4.720000 3.665045 13 O 7.658377 6.512268 5.787230 4.931636 4.043019 14 N 7.828104 7.471539 7.425618 7.347716 6.212637 15 H 7.799352 7.597906 7.731962 7.761993 6.609876 16 H 8.768082 8.328223 8.197304 8.002056 6.845189 17 H 5.328930 5.177848 5.494992 5.719814 4.679934 18 H 3.747060 2.998906 3.204911 3.245097 2.250188 19 C 5.622852 4.341244 3.218080 2.386635 2.365945 20 C 5.183576 3.782726 2.543241 1.536863 2.374114 21 O 6.240478 4.728952 3.675345 2.372622 3.034098 22 H 7.058832 5.585814 4.435618 3.215351 3.758364 23 H 5.234997 4.025234 2.624497 2.200679 3.294842 24 H 5.323682 4.284431 3.130340 2.827284 2.870818 25 H 6.711562 5.423397 4.273892 3.352896 3.279534 26 H 6.274811 4.855103 4.260933 3.021821 2.065415 27 H 4.206421 2.643777 2.153315 1.094119 2.049789 28 H 2.863813 2.080204 1.094967 2.173730 2.725439 29 H 2.967849 2.077956 1.095906 2.163894 3.379691 30 O 1.616507 2.470889 2.985691 4.280239 4.387109 31 H 2.172582 3.354918 3.912580 5.245449 5.341028 32 O 1.626758 2.578193 3.054904 4.492297 5.241184 33 H 2.151955 3.109716 3.755168 5.079150 5.857712 34 O 1.473414 2.582277 3.922759 4.960181 5.084713 6 7 8 9 10 6 C 0.000000 7 N 1.475571 0.000000 8 C 2.485891 1.357141 0.000000 9 C 3.731793 2.360666 1.362124 0.000000 10 C 4.165984 2.693921 2.377612 1.432322 0.000000 11 N 3.709218 2.392674 2.776253 2.427920 1.321618 12 C 2.463629 1.435354 2.439145 2.802824 2.330173 13 O 2.655621 2.281207 3.523648 4.026879 3.477109 14 N 5.532585 4.061050 3.629551 2.419164 1.367453 15 H 6.114032 4.647869 3.957990 2.621564 2.058479 16 H 6.016830 4.587002 4.394152 3.303760 2.021870 17 H 4.616358 3.347659 2.132978 1.083196 2.210682 18 H 2.641689 2.074407 1.082965 2.158070 3.396140 19 C 1.537025 2.522000 3.510229 4.668125 4.989927 20 C 2.394731 3.681423 4.420779 5.711739 6.276844 21 O 3.023008 4.475919 5.369324 6.681058 7.148059 22 H 3.412728 4.791473 5.835042 7.082750 7.378606 23 H 3.353998 4.479368 5.116460 6.345564 6.927039 24 H 2.170749 2.597006 3.337186 4.344802 4.687264 25 H 2.190535 3.041667 4.231772 5.261977 5.307085 26 H 1.093205 2.072258 3.198614 4.324951 4.552350 27 H 3.129932 4.344156 4.642143 5.989917 6.892167 28 H 3.274473 3.659831 3.511067 4.574508 5.556986 29 H 4.244695 5.054532 5.033059 6.203732 7.223313 30 O 5.135061 4.937267 4.048903 4.571698 5.851562 31 H 6.045274 5.729667 4.750885 5.057997 6.317116 32 O 6.275118 6.613704 6.023657 6.841869 8.109453 33 H 6.994403 7.397715 6.790598 7.618279 8.926408 34 O 6.289434 6.356248 5.432384 6.059491 7.478818 11 12 13 14 15 11 N 0.000000 12 C 1.365516 0.000000 13 O 2.300574 1.227380 0.000000 14 N 2.290757 3.557532 4.590248 0.000000 15 H 3.186938 4.367359 5.465357 1.009184 0.000000 16 H 2.427125 3.789993 4.635869 1.011340 1.720065 17 H 3.404826 3.885736 5.110025 2.700830 2.495798 18 H 3.856674 3.391760 4.355038 4.562422 4.743667 19 C 4.408294 3.152270 3.009219 6.305265 6.980292 20 C 5.826965 4.566660 4.436563 7.614676 8.195535 21 O 6.551201 5.207243 4.831718 8.506544 9.117887 22 H 6.635416 5.279905 4.700081 8.710846 9.403121 23 H 6.515646 5.319262 5.187393 8.219266 8.801664 24 H 4.247016 3.199416 3.287845 5.924432 6.587443 25 H 4.478951 3.197910 2.643963 6.571029 7.350432 26 H 3.901530 2.613837 2.473082 5.886301 6.504272 27 H 6.730117 5.572305 5.718077 8.224034 8.594091 28 H 5.684544 4.868858 5.379145 6.724703 7.062125 29 H 7.269059 6.298972 6.620966 8.436322 8.755221 30 O 6.511741 6.159508 7.031897 6.691161 6.671963 31 H 7.091461 6.878473 7.802738 7.000723 6.884188 32 O 8.573346 7.937402 8.578916 9.080636 9.119707 33 H 9.411122 8.757648 9.391364 9.894469 9.887609 34 O 8.182174 7.740007 8.590041 8.336773 8.150471 16 17 18 19 20 16 H 0.000000 17 H 3.689213 0.000000 18 H 5.390884 2.518577 0.000000 19 C 6.747422 5.542701 3.636456 0.000000 20 C 8.136648 6.450455 4.180201 1.531989 0.000000 21 O 8.940835 7.475686 5.162701 2.459483 1.422875 22 H 9.055698 7.951868 5.778337 2.598757 1.953144 23 H 8.762309 7.024131 4.835699 2.200364 1.101008 24 H 6.422410 5.150914 3.503462 1.096147 2.176006 25 H 6.861398 6.225706 4.542378 1.091483 2.213647 26 H 6.237360 5.257973 3.450786 2.183579 2.915490 27 H 8.875180 6.501461 3.983470 3.289868 2.175658 28 H 7.499345 4.924832 2.922435 2.985005 2.781341 29 H 9.200537 6.521355 4.292278 3.818709 2.831864 30 O 7.642304 4.324632 3.265160 5.312135 5.276403 31 H 7.973785 4.643069 4.040834 6.201018 6.205515 32 O 9.999888 6.713716 5.096529 6.168289 5.489502 33 H 10.826363 7.443023 5.809092 6.946162 6.144963 34 O 9.304912 5.680234 4.389771 6.798026 6.362479 21 22 23 24 25 21 O 0.000000 22 H 0.970184 0.000000 23 H 2.085659 2.393759 0.000000 24 H 3.380804 3.507908 2.423855 0.000000 25 H 2.665578 2.404275 2.756467 1.767556 0.000000 26 H 3.037491 3.309564 3.964942 3.039692 2.397116 27 H 2.409753 3.371506 2.775707 3.869982 4.125501 28 H 4.126205 4.730182 2.760495 2.540584 4.027561 29 H 3.843413 4.566634 2.529061 3.718427 4.780923 30 O 6.539681 7.225448 5.293639 4.745411 6.353395 31 H 7.488922 8.157703 6.157939 5.556868 7.218188 32 O 6.541955 7.305958 5.220593 5.799209 7.210310 33 H 7.072702 7.878644 5.888575 6.661158 7.988563 34 O 7.279561 8.158042 6.534990 6.592997 7.887406 26 27 28 29 30 26 H 0.000000 27 H 3.527823 0.000000 28 H 4.313916 3.071713 0.000000 29 H 5.088898 2.484948 1.784281 0.000000 30 O 6.159446 4.908263 2.560410 3.490681 0.000000 31 H 7.074628 5.855631 3.449588 4.304225 0.971397 32 O 7.215892 4.700004 3.279896 2.761481 2.512920 33 H 7.877560 5.099294 4.147046 3.372215 3.319719 34 O 7.094599 5.038396 4.240798 4.258668 2.653550 31 32 33 34 31 H 0.000000 32 O 2.791534 0.000000 33 H 3.496689 0.972057 0.000000 34 O 2.871950 2.602941 2.616386 0.000000 Stoichiometry C9H14N3O7P Framework group C1[X(C9H14N3O7P)] Deg. of freedom 96 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 3.377132 -1.228922 -0.056886 2 8 0 2.502122 0.014952 -0.546700 3 6 0 1.949221 0.969455 0.383442 4 6 0 1.041269 1.910545 -0.398581 5 8 0 0.006814 1.175993 -1.067632 6 6 0 -1.261146 1.427265 -0.484459 7 7 0 -1.961547 0.145124 -0.277427 8 6 0 -1.352673 -1.056575 -0.441813 9 6 0 -2.050701 -2.213851 -0.271954 10 6 0 -3.437806 -2.082852 0.060199 11 7 0 -4.047063 -0.920084 0.213334 12 6 0 -3.350303 0.245652 0.071133 13 8 0 -3.821774 1.369429 0.217084 14 7 0 -4.190333 -3.205726 0.267044 15 1 0 -3.880080 -4.085314 -0.118339 16 1 0 -5.189679 -3.058891 0.317587 17 1 0 -1.571326 -3.177735 -0.392125 18 1 0 -0.305694 -1.024601 -0.716811 19 6 0 -0.992381 2.200536 0.816411 20 6 0 0.324073 2.921629 0.509872 21 8 0 0.135422 4.099418 -0.265884 22 1 0 -0.481387 4.675870 0.212140 23 1 0 0.902739 3.141459 1.420388 24 1 0 -0.864747 1.498600 1.648598 25 1 0 -1.817500 2.869392 1.067696 26 1 0 -1.878496 2.013228 -1.170479 27 1 0 1.624474 2.431190 -1.164020 28 1 0 1.391229 0.436973 1.160655 29 1 0 2.766870 1.530149 0.850435 30 8 0 2.341361 -1.932591 0.965426 31 1 0 2.710772 -2.744646 1.349760 32 8 0 4.488005 -0.626191 0.967329 33 1 0 5.353720 -0.608664 0.525600 34 8 0 3.942726 -2.042161 -1.147618 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4093597 0.1997067 0.1428086 Standard basis: 6-31G(d) (6D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 332 symmetry adapted basis functions of A symmetry. 332 basis functions, 640 primitive gaussians, 332 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1844.4155496743 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 332 RedAO= T EigKep= 1.17D-03 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-13362/484748/Gau-9705.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000744 0.000519 -0.000104 Ang= -0.10 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) = -1383.63498416 A.U. after 10 cycles NFock= 10 Conv=0.53D-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 -0.000262843 -0.000097374 0.000223991 2 8 0.000140487 0.000128719 -0.000193820 3 6 -0.000088069 0.000025199 0.000035879 4 6 -0.000147465 -0.000113262 -0.000018341 5 8 0.000188752 -0.000096540 -0.000090513 6 6 -0.000127625 0.000155731 0.000008444 7 7 0.000038681 -0.000112317 -0.000063052 8 6 -0.000025605 0.000048954 -0.000001954 9 6 0.000031980 -0.000080928 -0.000014935 10 6 -0.000006664 0.000214458 0.000077182 11 7 0.000027347 -0.000075224 -0.000066515 12 6 -0.000065838 0.000101852 0.000128536 13 8 -0.000001457 0.000030178 -0.000082055 14 7 -0.000053541 -0.000191670 -0.000021275 15 1 0.000013078 0.000023694 -0.000043172 16 1 0.000029279 0.000009362 0.000014022 17 1 -0.000005721 0.000008581 0.000000625 18 1 0.000009418 0.000002813 0.000006477 19 6 -0.000001253 -0.000130125 0.000032144 20 6 0.000080564 0.000163539 0.000169647 21 8 -0.000032939 -0.000107717 -0.000137070 22 1 0.000022295 0.000038550 -0.000015281 23 1 0.000009929 -0.000012033 -0.000003513 24 1 -0.000044677 0.000024560 -0.000042661 25 1 -0.000011328 -0.000005504 0.000005778 26 1 0.000044446 0.000025521 0.000025331 27 1 0.000034226 0.000039352 0.000013378 28 1 0.000002603 -0.000005975 -0.000027819 29 1 -0.000025546 0.000012425 0.000021907 30 8 0.000057305 -0.000068365 -0.000084080 31 1 0.000024029 0.000027206 0.000058607 32 8 0.000054810 0.000038418 0.000053381 33 1 0.000066041 0.000017345 -0.000054255 34 8 0.000025299 -0.000039422 0.000084980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000262843 RMS 0.000082043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000280671 RMS 0.000049571 Search for a local minimum. Step number 28 out of a maximum of 192 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 20 21 22 23 24 25 26 27 28 DE= -3.24D-06 DEPred=-2.48D-06 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 4.40D-02 DXNew= 6.1279D-01 1.3201D-01 Trust test= 1.30D+00 RLast= 4.40D-02 DXMaxT set to 3.64D-01 ITU= 1 1 -1 1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00045 0.00133 0.00339 0.00364 0.00509 Eigenvalues --- 0.00549 0.01175 0.01243 0.01435 0.01568 Eigenvalues --- 0.01730 0.02011 0.02053 0.02312 0.02503 Eigenvalues --- 0.02614 0.02856 0.03041 0.03191 0.03652 Eigenvalues --- 0.04410 0.05273 0.05435 0.05612 0.05747 Eigenvalues --- 0.05839 0.05976 0.06286 0.06874 0.07034 Eigenvalues --- 0.07424 0.07640 0.08204 0.09201 0.11267 Eigenvalues --- 0.11983 0.13045 0.13566 0.14027 0.14907 Eigenvalues --- 0.15541 0.15798 0.15996 0.16009 0.16039 Eigenvalues --- 0.16086 0.16376 0.16588 0.17518 0.18527 Eigenvalues --- 0.20460 0.21620 0.22559 0.22654 0.22969 Eigenvalues --- 0.24527 0.24783 0.25033 0.25218 0.25617 Eigenvalues --- 0.27769 0.29400 0.30174 0.30837 0.31651 Eigenvalues --- 0.34028 0.34076 0.34094 0.34180 0.34264 Eigenvalues --- 0.34378 0.34585 0.35224 0.35782 0.36664 Eigenvalues --- 0.37343 0.39331 0.40956 0.42239 0.43473 Eigenvalues --- 0.44101 0.45228 0.45334 0.45692 0.47013 Eigenvalues --- 0.47985 0.48354 0.50005 0.50970 0.52136 Eigenvalues --- 0.52968 0.54783 0.56975 0.62926 0.75458 Eigenvalues --- 0.89985 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.36033518D-05. 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. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.96377 -1.02444 -0.98648 0.04715 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.05770214 RMS(Int)= 0.00105945 Iteration 2 RMS(Cart)= 0.00183893 RMS(Int)= 0.00002377 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00002376 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01930 -0.00028 0.00073 -0.00077 -0.00003 3.01926 R2 3.05476 0.00008 -0.00029 0.00029 -0.00000 3.05475 R3 3.07413 0.00011 -0.00038 0.00027 -0.00011 3.07402 R4 2.78435 -0.00006 0.00016 -0.00006 0.00010 2.78445 R5 2.72667 -0.00013 0.00073 -0.00026 0.00047 2.72714 R6 2.87933 -0.00012 0.00020 -0.00023 -0.00003 2.87930 R7 2.06919 0.00001 -0.00009 0.00003 -0.00006 2.06913 R8 2.07096 -0.00000 -0.00012 -0.00002 -0.00014 2.07083 R9 2.71048 -0.00007 0.00030 -0.00025 0.00006 2.71054 R10 2.90425 0.00003 -0.00073 0.00024 -0.00048 2.90377 R11 2.06759 0.00001 -0.00014 0.00003 -0.00010 2.06748 R12 2.67978 -0.00014 0.00035 -0.00051 -0.00016 2.67962 R13 2.78842 0.00005 0.00065 0.00028 0.00093 2.78936 R14 2.90456 -0.00004 0.00124 -0.00015 0.00108 2.90564 R15 2.06586 0.00000 -0.00017 0.00004 -0.00013 2.06573 R16 2.56462 -0.00000 -0.00030 0.00001 -0.00029 2.56434 R17 2.71243 -0.00008 0.00069 -0.00024 0.00045 2.71287 R18 2.57404 0.00004 0.00021 0.00004 0.00026 2.57430 R19 2.04651 -0.00000 -0.00017 -0.00002 -0.00019 2.04631 R20 2.70670 -0.00002 -0.00044 -0.00007 -0.00051 2.70619 R21 2.04694 0.00000 -0.00004 -0.00000 -0.00004 2.04690 R22 2.49750 -0.00002 -0.00035 -0.00000 -0.00035 2.49715 R23 2.58411 0.00017 0.00160 0.00005 0.00164 2.58576 R24 2.58045 0.00006 -0.00002 0.00010 0.00008 2.58053 R25 2.31941 -0.00007 -0.00013 -0.00001 -0.00014 2.31927 R26 1.90708 0.00002 0.00052 -0.00006 0.00046 1.90754 R27 1.91115 0.00001 0.00046 -0.00007 0.00039 1.91154 R28 2.89504 0.00006 0.00002 0.00018 0.00021 2.89525 R29 2.07142 0.00000 -0.00019 0.00001 -0.00018 2.07124 R30 2.06260 0.00000 0.00007 -0.00004 0.00004 2.06264 R31 2.68884 -0.00016 0.00050 -0.00038 0.00011 2.68896 R32 2.08060 0.00000 0.00002 0.00001 0.00004 2.08064 R33 1.83338 -0.00000 -0.00005 0.00001 -0.00005 1.83334 R34 1.83567 -0.00006 0.00005 -0.00007 -0.00002 1.83565 R35 1.83692 -0.00000 -0.00004 -0.00004 -0.00008 1.83684 A1 1.75368 0.00002 -0.00042 -0.00057 -0.00098 1.75269 A2 1.85308 -0.00003 -0.00118 -0.00001 -0.00119 1.85188 A3 1.99652 -0.00003 0.00169 0.00015 0.00183 1.99836 A4 1.77283 -0.00012 0.00237 -0.00042 0.00195 1.77478 A5 2.06447 0.00002 -0.00196 0.00028 -0.00168 2.06279 A6 1.99155 0.00012 -0.00046 0.00041 -0.00005 1.99151 A7 2.12614 0.00006 0.00009 0.00052 0.00060 2.12675 A8 1.88186 -0.00010 -0.00033 -0.00043 -0.00076 1.88110 A9 1.90831 0.00002 0.00228 -0.00023 0.00205 1.91036 A10 1.90419 0.00004 -0.00183 0.00019 -0.00164 1.90255 A11 1.94014 -0.00002 -0.00076 -0.00028 -0.00104 1.93910 A12 1.92549 0.00007 0.00094 0.00059 0.00153 1.92702 A13 1.90344 -0.00000 -0.00031 0.00016 -0.00015 1.90329 A14 1.93143 -0.00007 0.00076 -0.00062 0.00015 1.93157 A15 1.96172 0.00003 0.00052 0.00017 0.00070 1.96242 A16 1.91276 0.00001 -0.00010 0.00006 -0.00004 1.91272 A17 1.85051 0.00002 -0.00031 0.00004 -0.00029 1.85022 A18 1.87738 0.00004 -0.00138 0.00044 -0.00093 1.87645 A19 1.92754 -0.00002 0.00042 -0.00008 0.00034 1.92788 A20 1.94152 0.00003 0.00089 -0.00002 0.00077 1.94229 A21 1.90514 -0.00001 0.00104 -0.00005 0.00101 1.90616 A22 1.85548 0.00002 0.00150 -0.00004 0.00140 1.85687 A23 1.91967 0.00002 -0.00191 0.00029 -0.00161 1.91806 A24 1.98384 -0.00003 -0.00119 -0.00024 -0.00141 1.98243 A25 1.86057 0.00003 -0.00071 0.00015 -0.00057 1.86000 A26 1.93928 -0.00002 0.00120 -0.00009 0.00113 1.94041 A27 2.14057 0.00006 0.00058 0.00002 0.00060 2.14117 A28 2.01803 -0.00010 -0.00033 -0.00021 -0.00054 2.01749 A29 2.12411 0.00004 -0.00031 0.00017 -0.00014 2.12396 A30 2.10283 -0.00003 0.00007 -0.00013 -0.00006 2.10277 A31 2.02456 0.00000 0.00081 0.00005 0.00086 2.02542 A32 2.15577 0.00002 -0.00087 0.00008 -0.00079 2.15498 A33 2.03475 -0.00001 0.00017 -0.00004 0.00013 2.03489 A34 2.11227 -0.00001 -0.00014 -0.00005 -0.00019 2.11208 A35 2.13613 0.00001 -0.00001 0.00008 0.00007 2.13620 A36 2.15769 0.00003 -0.00004 0.00015 0.00011 2.15780 A37 2.08623 -0.00001 -0.00007 -0.00003 -0.00011 2.08613 A38 2.03894 -0.00001 0.00008 -0.00012 -0.00004 2.03890 A39 2.09879 -0.00002 0.00013 -0.00015 -0.00002 2.09876 A40 2.04788 -0.00001 -0.00003 0.00002 -0.00001 2.04787 A41 2.05405 -0.00004 -0.00012 -0.00001 -0.00013 2.05391 A42 2.18126 0.00005 0.00015 -0.00001 0.00014 2.18140 A43 2.08145 -0.00001 -0.00455 0.00070 -0.00398 2.07747 A44 2.01765 -0.00001 -0.00439 0.00070 -0.00383 2.01382 A45 2.03690 0.00003 -0.00534 0.00111 -0.00440 2.03250 A46 1.79027 -0.00000 0.00274 -0.00037 0.00230 1.79257 A47 1.91850 -0.00002 0.00102 -0.00037 0.00065 1.91916 A48 1.95084 0.00000 -0.00115 0.00028 -0.00084 1.94999 A49 1.93186 -0.00001 0.00118 -0.00040 0.00080 1.93265 A50 1.99022 0.00000 -0.00216 0.00042 -0.00171 1.98851 A51 1.88142 0.00002 -0.00135 0.00037 -0.00100 1.88042 A52 1.78198 -0.00006 0.00116 -0.00032 0.00081 1.78280 A53 1.85893 -0.00002 0.00034 -0.00018 0.00017 1.85910 A54 1.95511 0.00003 -0.00044 0.00009 -0.00034 1.95477 A55 1.96576 0.00003 0.00060 -0.00002 0.00058 1.96634 A56 1.96074 0.00001 -0.00120 0.00020 -0.00099 1.95975 A57 1.93402 0.00000 -0.00028 0.00018 -0.00011 1.93391 A58 1.88335 -0.00001 -0.00025 0.00007 -0.00018 1.88317 A59 1.95029 0.00001 0.00126 0.00028 0.00154 1.95183 A60 1.90577 0.00013 -0.00144 0.00092 -0.00053 1.90524 D1 0.98617 -0.00003 0.01718 0.00067 0.01785 1.00401 D2 -0.85399 0.00009 0.01509 0.00133 0.01642 -0.83757 D3 -3.06638 -0.00002 0.01543 0.00070 0.01613 -3.05025 D4 3.11359 0.00003 -0.02381 0.00245 -0.02136 3.09223 D5 -1.26564 -0.00003 -0.02454 0.00216 -0.02238 -1.28801 D6 0.92841 0.00005 -0.02446 0.00253 -0.02193 0.90648 D7 -1.84181 -0.00004 -0.01035 -0.00083 -0.01119 -1.85300 D8 2.61512 -0.00001 -0.01040 -0.00007 -0.01047 2.60465 D9 0.37357 -0.00003 -0.00940 -0.00036 -0.00976 0.36381 D10 -3.02206 0.00015 0.04736 0.00775 0.05510 -2.96695 D11 -0.91061 0.00008 0.04757 0.00701 0.05459 -0.85602 D12 1.16973 0.00011 0.04746 0.00718 0.05464 1.22437 D13 1.01351 -0.00003 0.01081 -0.00173 0.00909 1.02260 D14 3.07878 -0.00003 0.01127 -0.00199 0.00928 3.08805 D15 -1.05408 -0.00004 0.01210 -0.00193 0.01017 -1.04391 D16 -1.07793 0.00003 0.00867 -0.00101 0.00768 -1.07025 D17 0.98734 0.00002 0.00914 -0.00127 0.00786 0.99520 D18 3.13766 0.00002 0.00996 -0.00121 0.00876 -3.13676 D19 3.09139 -0.00001 0.00893 -0.00142 0.00753 3.09892 D20 -1.12653 -0.00001 0.00939 -0.00168 0.00771 -1.11882 D21 1.02380 -0.00001 0.01022 -0.00161 0.00861 1.03241 D22 1.92605 0.00003 -0.01329 0.00108 -0.01222 1.91383 D23 -0.20574 0.00002 -0.01417 0.00121 -0.01297 -0.21871 D24 -2.26815 0.00002 -0.01381 0.00106 -0.01276 -2.28090 D25 -1.61369 0.00003 0.00165 0.00057 0.00221 -1.61148 D26 2.60489 0.00002 0.00032 0.00081 0.00113 2.60602 D27 0.48773 0.00002 0.00070 0.00066 0.00135 0.48908 D28 0.49866 -0.00003 0.00268 -0.00007 0.00261 0.50127 D29 -1.56594 -0.00003 0.00135 0.00017 0.00153 -1.56441 D30 2.60008 -0.00004 0.00173 0.00002 0.00175 2.60184 D31 2.52746 0.00001 0.00110 0.00043 0.00152 2.52898 D32 0.46286 0.00001 -0.00023 0.00067 0.00043 0.46329 D33 -1.65430 0.00001 0.00015 0.00052 0.00066 -1.65364 D34 -2.32521 0.00000 0.01970 -0.00157 0.01813 -2.30709 D35 -0.17874 -0.00003 0.01976 -0.00191 0.01786 -0.16088 D36 1.92238 -0.00003 0.02104 -0.00188 0.01915 1.94153 D37 0.16282 -0.00001 -0.00135 -0.00114 -0.00251 0.16031 D38 -2.94594 -0.00001 0.00053 -0.00038 0.00013 -2.94582 D39 -1.90505 -0.00001 -0.00320 -0.00090 -0.00408 -1.90913 D40 1.26937 -0.00001 -0.00132 -0.00014 -0.00144 1.26793 D41 2.23565 0.00002 -0.00346 -0.00074 -0.00420 2.23144 D42 -0.87312 0.00002 -0.00158 0.00002 -0.00157 -0.87468 D43 0.48576 0.00002 -0.01705 0.00179 -0.01526 0.47049 D44 -1.56961 0.00004 -0.02030 0.00261 -0.01769 -1.58731 D45 2.62510 0.00002 -0.01854 0.00221 -0.01633 2.60876 D46 2.58195 -0.00000 -0.01545 0.00156 -0.01390 2.56805 D47 0.52657 0.00002 -0.01870 0.00238 -0.01632 0.51025 D48 -1.56190 0.00000 -0.01694 0.00198 -0.01497 -1.57687 D49 -1.60264 -0.00000 -0.01632 0.00151 -0.01480 -1.61744 D50 2.62517 0.00001 -0.01957 0.00233 -0.01723 2.60795 D51 0.53670 -0.00000 -0.01781 0.00194 -0.01587 0.52083 D52 -3.11236 -0.00001 0.00178 0.00018 0.00196 -3.11040 D53 0.02154 -0.00000 0.00269 0.00077 0.00347 0.02501 D54 -0.00556 -0.00001 -0.00021 -0.00063 -0.00084 -0.00640 D55 3.12834 -0.00000 0.00071 -0.00004 0.00066 3.12901 D56 3.09269 0.00002 -0.00167 0.00029 -0.00138 3.09131 D57 -0.04743 -0.00002 -0.00041 -0.00040 -0.00081 -0.04823 D58 -0.01642 0.00002 0.00017 0.00104 0.00121 -0.01520 D59 3.12666 -0.00003 0.00143 0.00036 0.00178 3.12844 D60 0.01756 0.00000 -0.00006 0.00012 0.00006 0.01762 D61 -3.13180 0.00000 0.00185 -0.00004 0.00181 -3.12999 D62 -3.11574 -0.00000 -0.00106 -0.00051 -0.00157 -3.11731 D63 0.01808 -0.00001 0.00085 -0.00067 0.00018 0.01826 D64 -0.00857 -0.00000 0.00041 -0.00005 0.00037 -0.00820 D65 -3.12198 0.00000 0.00187 -0.00008 0.00179 -3.12019 D66 3.14091 -0.00000 -0.00152 0.00011 -0.00141 3.13951 D67 0.02750 0.00000 -0.00006 0.00008 0.00001 0.02752 D68 -0.01367 0.00001 -0.00047 0.00050 0.00002 -0.01364 D69 3.10045 0.00001 -0.00189 0.00053 -0.00136 3.09909 D70 -0.37291 0.00003 -0.02096 0.00356 -0.01736 -0.39026 D71 -2.94036 -0.00002 0.00636 -0.00123 0.00508 -2.93528 D72 2.79498 0.00003 -0.01959 0.00352 -0.01603 2.77895 D73 0.22753 -0.00001 0.00772 -0.00127 0.00640 0.23394 D74 0.02536 -0.00002 0.00017 -0.00095 -0.00078 0.02457 D75 -3.11784 0.00003 -0.00119 -0.00021 -0.00140 -3.11924 D76 -0.58563 0.00003 0.00826 -0.00092 0.00736 -0.57827 D77 1.40131 -0.00002 0.00955 -0.00131 0.00824 1.40956 D78 -2.68312 0.00002 0.00868 -0.00093 0.00776 -2.67535 D79 1.46025 0.00000 0.01144 -0.00173 0.00972 1.46997 D80 -2.83599 -0.00004 0.01273 -0.00212 0.01060 -2.82539 D81 -0.63724 -0.00000 0.01186 -0.00173 0.01012 -0.62712 D82 -2.69813 0.00002 0.00901 -0.00124 0.00779 -2.69035 D83 -0.71119 -0.00002 0.01030 -0.00163 0.00867 -0.70252 D84 1.48756 0.00002 0.00943 -0.00125 0.00819 1.49575 D85 2.92728 -0.00000 0.00484 0.00032 0.00514 2.93243 D86 0.98776 0.00006 0.00299 0.00081 0.00381 0.99157 D87 -1.22534 0.00002 0.00435 0.00042 0.00477 -1.22057 Item Value Threshold Converged? Maximum Force 0.000281 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.315244 0.001800 NO RMS Displacement 0.058124 0.001200 NO Predicted change in Energy=-6.905094D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.176009 -0.002919 -0.064800 2 8 0 0.163650 0.117158 1.528360 3 6 0 1.383526 0.176187 2.297174 4 6 0 1.013587 0.033941 3.768381 5 8 0 0.322691 -1.201613 3.999575 6 6 0 1.126316 -2.111408 4.732489 7 7 0 1.089958 -3.431638 4.073368 8 6 0 0.530095 -3.625956 2.852626 9 6 0 0.489023 -4.871104 2.301562 10 6 0 1.039923 -5.936720 3.083704 11 7 0 1.578500 -5.765176 4.278147 12 6 0 1.648076 -4.517438 4.828658 13 8 0 2.148496 -4.255996 5.918384 14 7 0 1.052795 -7.207879 2.577447 15 1 0 0.398853 -7.451288 1.848029 16 1 0 1.279174 -7.936748 3.241319 17 1 0 0.053829 -5.034332 1.323181 18 1 0 0.126375 -2.745212 2.369005 19 6 0 2.533079 -1.493990 4.795904 20 6 0 2.247672 0.007091 4.683517 21 8 0 1.846161 0.583017 5.921192 22 1 0 2.542884 0.405549 6.572568 23 1 0 3.094429 0.561828 4.250469 24 1 0 3.132117 -1.839785 3.945660 25 1 0 3.058017 -1.777690 5.709869 26 1 0 0.710979 -2.251381 5.733913 27 1 0 0.340596 0.846581 4.057648 28 1 0 2.054047 -0.629085 1.979654 29 1 0 1.872328 1.140372 2.117531 30 8 0 1.033046 -1.361092 -0.249043 31 1 0 1.106310 -1.618118 -1.182936 32 8 0 1.224422 1.122644 -0.594040 33 1 0 0.728809 1.859891 -0.988560 34 8 0 -1.154568 0.071169 -0.693430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.597726 0.000000 3 C 2.658777 1.443142 0.000000 4 C 3.923795 2.397293 1.523660 0.000000 5 O 4.239991 2.805594 2.433490 1.434358 0.000000 6 C 5.325673 4.019910 3.351121 2.354726 1.417993 7 N 5.451225 4.464198 4.032053 3.479811 2.359482 8 C 4.665099 3.987338 3.936135 3.803579 2.689972 9 C 5.421888 5.058306 5.125944 5.146473 4.046737 10 C 6.772697 6.311607 6.172870 6.009848 4.875908 11 N 7.350630 6.645673 6.265945 5.848824 4.741388 12 C 6.818635 5.880048 5.339336 4.716122 3.665886 13 O 7.601175 6.506643 5.774304 4.930932 4.042851 14 N 7.724097 7.453008 7.396781 7.339197 6.215363 15 H 7.693295 7.578844 7.703876 7.752052 6.610098 16 H 8.665624 8.309273 8.168355 7.992510 6.844842 17 H 5.220780 5.156744 5.465004 5.708549 4.682425 18 H 3.666884 2.983494 3.181220 3.235598 2.253885 19 C 5.604062 4.345898 3.217858 2.387306 2.367581 20 C 5.180579 3.782893 2.543614 1.536607 2.373667 21 O 6.242181 4.727034 3.676010 2.372606 3.032899 22 H 7.058583 5.584619 4.435731 3.215635 3.759325 23 H 5.240005 4.024559 2.625122 2.200222 3.294724 24 H 5.310032 4.299391 3.136753 2.833804 2.881501 25 H 6.693473 5.427046 4.274113 3.351280 3.277038 26 H 6.242343 4.857594 4.261054 3.029452 2.064148 27 H 4.212281 2.638308 2.153230 1.094065 2.049096 28 H 2.845857 2.081861 1.094934 2.172948 2.721298 29 H 2.991183 2.076937 1.095834 2.164933 3.380586 30 O 1.616506 2.469864 2.994877 4.252786 4.310545 31 H 2.173604 3.354238 3.925245 5.220482 5.257942 32 O 1.626701 2.576979 3.046344 4.501160 5.226528 33 H 2.151507 3.113103 3.749608 5.103301 5.866791 34 O 1.473466 2.583828 3.923859 4.960851 5.081985 6 7 8 9 10 6 C 0.000000 7 N 1.476065 0.000000 8 C 2.486608 1.356988 0.000000 9 C 3.732488 2.360611 1.362260 0.000000 10 C 4.166409 2.693952 2.377594 1.432053 0.000000 11 N 3.709571 2.392908 2.776243 2.427594 1.321433 12 C 2.463830 1.435590 2.439123 2.802623 2.330038 13 O 2.655269 2.281261 3.523499 4.026613 3.476950 14 N 5.533862 4.061916 3.630305 2.419602 1.368323 15 H 6.112580 4.646219 3.957222 2.621293 2.057129 16 H 6.015109 4.585207 4.392622 3.302372 2.020444 17 H 4.617044 3.347494 2.132968 1.083174 2.210458 18 H 2.643416 2.074736 1.082861 2.157655 3.395745 19 C 1.537598 2.521733 3.511916 4.669562 4.989890 20 C 2.397473 3.679326 4.416023 5.706429 6.272714 21 O 3.031686 4.483721 5.372484 6.685131 7.156000 22 H 3.424562 4.804269 5.843143 7.092454 7.392932 23 H 3.354401 4.471805 5.105615 6.332703 6.914728 24 H 2.171662 2.592436 3.340007 4.344871 4.680291 25 H 2.190458 3.047447 4.239140 5.271195 5.316670 26 H 1.093136 2.072207 3.197498 4.323569 4.551213 27 H 3.134082 4.343380 4.635901 5.983126 6.888454 28 H 3.261298 3.628693 3.473578 4.532951 5.515284 29 H 4.238941 5.033953 5.005980 6.171324 7.191080 30 O 5.038585 4.793083 3.873360 4.372839 5.660709 31 H 5.935991 5.560383 4.544139 4.806733 6.071157 32 O 6.232225 6.522597 5.908536 6.697039 7.962064 33 H 6.975646 7.331700 6.699904 7.495911 8.801550 34 O 6.277474 6.326920 5.392711 6.008113 7.428140 11 12 13 14 15 11 N 0.000000 12 C 1.365560 0.000000 13 O 2.300630 1.227304 0.000000 14 N 2.291318 3.558200 4.590864 0.000000 15 H 3.184339 4.364881 5.462502 1.009425 0.000000 16 H 2.424940 3.787798 4.633609 1.011545 1.718108 17 H 3.404493 3.885508 5.109728 2.701004 2.497235 18 H 3.856640 3.392087 4.355403 4.562576 4.742659 19 C 4.407077 3.150483 3.006085 6.305658 6.980995 20 C 5.825047 4.566392 4.439442 7.610457 8.190576 21 O 6.562834 5.219915 4.848450 8.515170 9.123345 22 H 6.653739 5.298839 4.723717 8.726147 9.415308 23 H 6.506134 5.312737 5.185380 8.205828 8.789077 24 H 4.234733 3.186202 3.270662 5.917096 6.584813 25 H 4.487632 3.204790 2.648152 6.581788 7.360345 26 H 3.901103 2.613934 2.473655 5.886170 6.498966 27 H 6.730257 5.574644 5.724259 8.220253 8.587226 28 H 5.647003 4.837450 5.355091 6.681347 7.021357 29 H 7.241629 6.277843 6.606326 8.400980 8.721261 30 O 6.339473 6.010310 6.903757 6.494179 6.472280 31 H 6.873462 6.696180 7.646784 6.737120 6.611590 32 O 8.444267 7.835538 8.496785 8.915459 8.953077 33 H 9.306010 8.680749 9.334102 9.749145 9.739260 34 O 8.139359 7.707372 8.564501 8.279833 8.090704 16 17 18 19 20 16 H 0.000000 17 H 3.688460 0.000000 18 H 5.389056 2.517753 0.000000 19 C 6.745231 5.544412 3.639728 0.000000 20 C 8.131574 6.443659 4.175169 1.532100 0.000000 21 O 8.949279 7.477217 5.162636 2.460099 1.422935 22 H 9.071279 7.958879 5.782453 2.600938 1.953058 23 H 8.748676 7.009370 4.825533 2.199773 1.101027 24 H 6.411120 5.153483 3.512852 1.096054 2.176608 25 H 6.869644 6.234893 4.548846 1.091503 2.212578 26 H 6.233721 5.256541 3.450832 2.184846 2.926679 27 H 8.870975 6.491894 3.974719 3.290938 2.175637 28 H 7.456149 4.882420 2.888859 2.984760 2.784436 29 H 9.165634 6.485746 4.267242 3.814464 2.830105 30 O 7.448655 4.113812 3.097098 5.264908 5.260930 31 H 7.715504 4.365646 3.853167 6.147975 6.193487 32 O 9.837965 6.553959 4.994563 6.132769 5.490365 33 H 10.684986 7.302743 5.730894 6.925600 6.157294 34 O 9.248356 5.620773 4.353312 6.795679 6.363247 21 22 23 24 25 21 O 0.000000 22 H 0.970159 0.000000 23 H 2.085651 2.391813 0.000000 24 H 3.380293 3.505619 2.421172 0.000000 25 H 2.661990 2.403361 2.757629 1.766856 0.000000 26 H 3.059007 3.334440 3.974366 3.037955 2.394483 27 H 2.410184 3.371855 2.775223 3.875783 4.123228 28 H 4.128938 4.733317 2.767177 2.548178 4.030106 29 H 3.844369 4.564753 2.525405 3.716243 4.777640 30 O 6.520163 7.206595 5.309664 4.714953 6.307353 31 H 7.474022 8.142900 6.182772 5.518653 7.165569 32 O 6.567039 7.322079 5.223093 5.746666 7.177275 33 H 7.115023 7.910540 5.893093 6.618914 7.970330 34 O 7.281456 8.159516 6.537344 6.599135 7.884567 26 27 28 29 30 26 H 0.000000 27 H 3.541810 0.000000 28 H 4.304664 3.071085 0.000000 29 H 5.092243 2.489292 1.784100 0.000000 30 O 6.057401 4.888855 2.558392 3.544346 0.000000 31 H 6.957019 5.841642 3.446501 4.369111 0.971383 32 O 7.189622 4.742949 3.221915 2.787958 2.514875 33 H 7.880007 5.161562 4.094088 3.387203 3.318762 34 O 7.084155 5.040786 4.234495 4.266942 2.652264 31 32 33 34 31 H 0.000000 32 O 2.805802 0.000000 33 H 3.503832 0.972014 0.000000 34 O 2.864415 2.602897 2.614142 0.000000 Stoichiometry C9H14N3O7P Framework group C1[X(C9H14N3O7P)] Deg. of freedom 96 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 3.332116 -1.237331 -0.057333 2 8 0 2.520004 0.049213 -0.545191 3 6 0 1.951005 0.990249 0.389340 4 6 0 1.048709 1.935844 -0.393764 5 8 0 0.019137 1.205332 -1.074730 6 6 0 -1.251220 1.440081 -0.490101 7 7 0 -1.935170 0.149079 -0.279638 8 6 0 -1.312854 -1.045360 -0.445337 9 6 0 -1.997272 -2.210708 -0.274202 10 6 0 -3.384906 -2.095895 0.060556 11 7 0 -4.007485 -0.940535 0.214588 12 6 0 -3.324798 0.233346 0.070723 13 8 0 -3.809375 1.351549 0.215915 14 7 0 -4.123778 -3.228206 0.270904 15 1 0 -3.808352 -4.100108 -0.128137 16 1 0 -5.124758 -3.090258 0.318150 17 1 0 -1.506519 -3.168893 -0.393819 18 1 0 -0.266545 -1.002207 -0.720955 19 6 0 -0.993156 2.218765 0.810384 20 6 0 0.324643 2.941994 0.514284 21 8 0 0.140367 4.123421 -0.257089 22 1 0 -0.476506 4.699002 0.221851 23 1 0 0.897241 3.157907 1.429583 24 1 0 -0.873238 1.520760 1.646891 25 1 0 -1.821001 2.887964 1.051680 26 1 0 -1.876496 2.015704 -1.177586 27 1 0 1.637231 2.460127 -1.152544 28 1 0 1.384945 0.448040 1.153844 29 1 0 2.761317 1.547782 0.872458 30 8 0 2.216316 -1.954407 0.866725 31 1 0 2.532074 -2.801222 1.222797 32 8 0 4.391370 -0.706434 1.057246 33 1 0 5.284205 -0.703526 0.672996 34 8 0 3.944530 -2.021595 -1.144063 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4046165 0.2044781 0.1446305 Standard basis: 6-31G(d) (6D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 332 symmetry adapted basis functions of A symmetry. 332 basis functions, 640 primitive gaussians, 332 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1848.6257595487 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 332 RedAO= T EigKep= 1.17D-03 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-13362/484748/Gau-9705.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999996 -0.002331 0.001762 0.000193 Ang= -0.34 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) = -1383.63499112 A.U. after 11 cycles NFock= 11 Conv=0.46D-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 -0.000326313 0.000162200 0.000412502 2 8 0.000156506 0.000147723 -0.000354137 3 6 -0.000167653 0.000054817 -0.000056410 4 6 -0.000164742 -0.000201676 0.000057696 5 8 0.000259206 -0.000124021 -0.000131629 6 6 -0.000162279 0.000325176 -0.000002814 7 7 0.000019806 -0.000315229 0.000035806 8 6 -0.000011929 0.000098144 -0.000065663 9 6 0.000049160 -0.000043954 -0.000000614 10 6 0.000025067 0.000120104 -0.000036557 11 7 0.000073532 -0.000092633 -0.000016937 12 6 -0.000172562 0.000245105 0.000049903 13 8 0.000050891 0.000027071 -0.000045974 14 7 -0.000243731 -0.000196213 0.000119767 15 1 0.000097488 0.000058223 -0.000109648 16 1 0.000085533 0.000016054 -0.000001194 17 1 -0.000020332 0.000008654 0.000006615 18 1 0.000008151 -0.000028959 0.000041563 19 6 -0.000021398 -0.000183441 0.000134129 20 6 0.000093600 0.000224262 0.000182742 21 8 -0.000046559 -0.000157777 -0.000226537 22 1 0.000018391 0.000022982 -0.000001561 23 1 0.000004041 0.000014718 0.000025422 24 1 -0.000083362 0.000051730 -0.000098326 25 1 0.000008396 -0.000046957 -0.000028955 26 1 0.000091209 0.000030420 0.000037054 27 1 0.000053446 0.000065339 -0.000012669 28 1 0.000041294 -0.000004730 -0.000030973 29 1 -0.000038808 0.000010071 0.000044910 30 8 0.000156544 -0.000370147 -0.000042405 31 1 0.000046930 0.000176756 0.000027467 32 8 0.000060970 -0.000078758 0.000014202 33 1 0.000071928 0.000062589 -0.000039269 34 8 -0.000012422 -0.000077642 0.000112495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000412502 RMS 0.000129718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000475183 RMS 0.000073510 Search for a local minimum. Step number 29 out of a maximum of 192 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 21 22 23 24 25 26 27 28 29 DE= -6.96D-06 DEPred=-6.91D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.33D-01 DXNew= 6.1279D-01 3.9842D-01 Trust test= 1.01D+00 RLast= 1.33D-01 DXMaxT set to 3.98D-01 ITU= 1 1 1 -1 1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00091 0.00108 0.00311 0.00388 0.00502 Eigenvalues --- 0.00549 0.01152 0.01243 0.01452 0.01568 Eigenvalues --- 0.01729 0.02011 0.02068 0.02312 0.02502 Eigenvalues --- 0.02652 0.02882 0.03066 0.03209 0.03667 Eigenvalues --- 0.04410 0.05273 0.05446 0.05602 0.05763 Eigenvalues --- 0.05868 0.05998 0.06285 0.06893 0.07027 Eigenvalues --- 0.07391 0.07647 0.08207 0.09185 0.11261 Eigenvalues --- 0.12002 0.13018 0.13565 0.14040 0.14706 Eigenvalues --- 0.15566 0.15846 0.15998 0.16009 0.16040 Eigenvalues --- 0.16116 0.16458 0.16614 0.17671 0.18478 Eigenvalues --- 0.20430 0.21577 0.22310 0.22687 0.22919 Eigenvalues --- 0.24605 0.24801 0.25075 0.25195 0.25583 Eigenvalues --- 0.27729 0.29415 0.30238 0.30827 0.31607 Eigenvalues --- 0.34029 0.34077 0.34096 0.34179 0.34267 Eigenvalues --- 0.34377 0.34588 0.35232 0.35782 0.36670 Eigenvalues --- 0.37348 0.39328 0.40979 0.42212 0.43476 Eigenvalues --- 0.44190 0.45229 0.45341 0.45693 0.47106 Eigenvalues --- 0.48135 0.48454 0.50208 0.50826 0.52211 Eigenvalues --- 0.52970 0.54498 0.56971 0.62977 0.75455 Eigenvalues --- 0.89963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-8.62701216D-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=T Rises=F RFO-DIIS coefs: 0.62363 -1.55975 0.84642 2.29069 -2.00000 RFO-DIIS coefs: 0.79901 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.05566094 RMS(Int)= 0.00062724 Iteration 2 RMS(Cart)= 0.00107694 RMS(Int)= 0.00004402 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00004402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01926 -0.00048 -0.00059 -0.00005 -0.00065 3.01862 R2 3.05475 0.00027 0.00044 -0.00016 0.00027 3.05503 R3 3.07402 0.00008 -0.00000 0.00021 0.00021 3.07423 R4 2.78445 -0.00004 -0.00011 -0.00003 -0.00013 2.78431 R5 2.72714 -0.00020 -0.00067 0.00001 -0.00066 2.72648 R6 2.87930 -0.00008 -0.00023 -0.00033 -0.00056 2.87873 R7 2.06913 0.00004 0.00009 -0.00007 0.00002 2.06915 R8 2.07083 -0.00002 0.00015 -0.00006 0.00009 2.07092 R9 2.71054 -0.00009 0.00009 0.00008 0.00016 2.71071 R10 2.90377 0.00001 0.00135 -0.00005 0.00127 2.90504 R11 2.06748 0.00001 0.00026 -0.00001 0.00024 2.06772 R12 2.67962 -0.00018 0.00021 -0.00008 0.00015 2.67977 R13 2.78936 0.00010 -0.00192 0.00040 -0.00152 2.78784 R14 2.90564 -0.00009 -0.00207 0.00040 -0.00165 2.90399 R15 2.06573 -0.00000 0.00026 0.00001 0.00027 2.06600 R16 2.56434 -0.00000 0.00039 -0.00018 0.00021 2.56454 R17 2.71287 -0.00020 -0.00038 0.00023 -0.00015 2.71272 R18 2.57430 0.00004 -0.00035 0.00020 -0.00015 2.57415 R19 2.04631 -0.00005 0.00020 -0.00018 0.00002 2.04633 R20 2.70619 0.00001 0.00061 -0.00027 0.00034 2.70653 R21 2.04690 0.00000 0.00006 -0.00002 0.00004 2.04695 R22 2.49715 0.00004 0.00032 -0.00008 0.00023 2.49738 R23 2.58576 0.00011 -0.00216 0.00086 -0.00130 2.58445 R24 2.58053 0.00010 -0.00012 0.00013 0.00000 2.58054 R25 2.31927 -0.00001 0.00006 -0.00010 -0.00004 2.31923 R26 1.90754 0.00000 -0.00065 0.00021 -0.00044 1.90710 R27 1.91154 0.00001 -0.00057 0.00018 -0.00039 1.91115 R28 2.89525 0.00008 -0.00025 0.00018 -0.00009 2.89516 R29 2.07124 0.00001 0.00031 -0.00009 0.00022 2.07146 R30 2.06264 -0.00001 -0.00003 0.00000 -0.00002 2.06262 R31 2.68896 -0.00025 -0.00026 -0.00001 -0.00027 2.68869 R32 2.08064 0.00000 -0.00004 -0.00001 -0.00006 2.08058 R33 1.83334 0.00001 0.00009 -0.00002 0.00007 1.83340 R34 1.83565 -0.00007 0.00005 -0.00020 -0.00015 1.83550 R35 1.83684 0.00003 0.00001 -0.00004 -0.00003 1.83681 A1 1.75269 0.00010 0.00176 0.00038 0.00213 1.75482 A2 1.85188 -0.00002 -0.00034 -0.00026 -0.00060 1.85128 A3 1.99836 -0.00008 -0.00078 0.00001 -0.00078 1.99758 A4 1.77478 -0.00023 -0.00196 0.00066 -0.00131 1.77347 A5 2.06279 0.00002 0.00045 -0.00045 -0.00000 2.06279 A6 1.99151 0.00019 0.00082 -0.00022 0.00059 1.99210 A7 2.12675 0.00001 0.00018 0.00032 0.00050 2.12724 A8 1.88110 -0.00008 0.00109 -0.00039 0.00070 1.88180 A9 1.91036 0.00002 -0.00172 0.00050 -0.00122 1.90913 A10 1.90255 0.00004 0.00136 -0.00038 0.00098 1.90353 A11 1.93910 -0.00001 0.00060 -0.00043 0.00018 1.93927 A12 1.92702 0.00003 -0.00166 0.00051 -0.00114 1.92587 A13 1.90329 0.00000 0.00034 0.00017 0.00051 1.90381 A14 1.93157 -0.00001 -0.00151 -0.00012 -0.00166 1.92991 A15 1.96242 0.00002 -0.00055 0.00022 -0.00037 1.96205 A16 1.91272 -0.00003 0.00013 -0.00009 0.00005 1.91278 A17 1.85022 -0.00000 0.00142 0.00009 0.00160 1.85181 A18 1.87645 0.00003 0.00247 -0.00023 0.00221 1.87866 A19 1.92788 -0.00000 -0.00181 0.00012 -0.00169 1.92618 A20 1.94229 0.00005 -0.00179 0.00057 -0.00093 1.94136 A21 1.90616 -0.00000 -0.00175 0.00019 -0.00163 1.90453 A22 1.85687 0.00003 -0.00285 0.00054 -0.00216 1.85471 A23 1.91806 0.00004 0.00359 -0.00083 0.00272 1.92078 A24 1.98243 -0.00002 0.00254 -0.00050 0.00198 1.98441 A25 1.86000 0.00000 0.00079 0.00026 0.00108 1.86108 A26 1.94041 -0.00005 -0.00217 0.00031 -0.00189 1.93852 A27 2.14117 0.00007 -0.00078 0.00033 -0.00045 2.14072 A28 2.01749 -0.00014 0.00056 -0.00029 0.00028 2.01777 A29 2.12396 0.00007 0.00034 -0.00011 0.00023 2.12419 A30 2.10277 -0.00004 -0.00011 0.00009 -0.00002 2.10275 A31 2.02542 0.00000 -0.00110 0.00024 -0.00086 2.02455 A32 2.15498 0.00004 0.00120 -0.00032 0.00087 2.15586 A33 2.03489 0.00000 -0.00015 0.00003 -0.00011 2.03477 A34 2.11208 -0.00001 0.00023 -0.00011 0.00012 2.11221 A35 2.13620 0.00001 -0.00011 0.00009 -0.00002 2.13618 A36 2.15780 -0.00001 0.00003 -0.00002 0.00001 2.15781 A37 2.08613 0.00001 0.00012 -0.00009 0.00003 2.08616 A38 2.03890 -0.00001 -0.00011 0.00011 -0.00000 2.03889 A39 2.09876 -0.00004 -0.00006 0.00009 0.00004 2.09880 A40 2.04787 0.00001 -0.00008 -0.00006 -0.00014 2.04773 A41 2.05391 -0.00003 0.00040 -0.00030 0.00010 2.05401 A42 2.18140 0.00002 -0.00032 0.00036 0.00004 2.18144 A43 2.07747 0.00002 0.00603 -0.00214 0.00408 2.08155 A44 2.01382 0.00001 0.00579 -0.00222 0.00376 2.01758 A45 2.03250 0.00006 0.00677 -0.00239 0.00461 2.03711 A46 1.79257 -0.00002 -0.00416 0.00117 -0.00283 1.78974 A47 1.91916 -0.00001 -0.00108 0.00015 -0.00095 1.91821 A48 1.94999 -0.00001 0.00145 -0.00047 0.00091 1.95090 A49 1.93265 -0.00001 -0.00114 0.00041 -0.00077 1.93188 A50 1.98851 0.00002 0.00237 -0.00095 0.00138 1.98988 A51 1.88042 0.00002 0.00218 -0.00023 0.00197 1.88240 A52 1.78280 -0.00005 -0.00101 0.00082 -0.00012 1.78267 A53 1.85910 -0.00003 -0.00022 -0.00018 -0.00041 1.85869 A54 1.95477 0.00003 0.00026 -0.00025 -0.00003 1.95474 A55 1.96634 0.00001 -0.00075 0.00026 -0.00050 1.96584 A56 1.95975 0.00003 0.00136 -0.00057 0.00077 1.96052 A57 1.93391 0.00001 0.00019 -0.00001 0.00020 1.93411 A58 1.88317 0.00000 0.00034 -0.00016 0.00017 1.88334 A59 1.95183 -0.00020 -0.00222 0.00089 -0.00133 1.95050 A60 1.90524 0.00018 0.00133 -0.00020 0.00113 1.90636 D1 1.00401 -0.00008 -0.02370 0.00744 -0.01625 0.98776 D2 -0.83757 0.00014 -0.02208 0.00667 -0.01542 -0.85299 D3 -3.05025 -0.00004 -0.02233 0.00716 -0.01517 -3.06543 D4 3.09223 0.00009 -0.00046 -0.00252 -0.00297 3.08926 D5 -1.28801 0.00003 -0.00084 -0.00251 -0.00336 -1.29137 D6 0.90648 0.00010 -0.00108 -0.00256 -0.00364 0.90284 D7 -1.85300 -0.00000 0.00186 0.00247 0.00434 -1.84866 D8 2.60465 -0.00002 0.00077 0.00191 0.00267 2.60732 D9 0.36381 0.00001 0.00114 0.00213 0.00327 0.36708 D10 -2.96695 0.00013 -0.05913 0.02899 -0.03014 -2.99709 D11 -0.85602 0.00008 -0.05876 0.02853 -0.03022 -0.88624 D12 1.22437 0.00012 -0.05855 0.02882 -0.02973 1.19463 D13 1.02260 -0.00003 -0.00891 0.00436 -0.00458 1.01802 D14 3.08805 -0.00003 -0.00849 0.00453 -0.00393 3.08412 D15 -1.04391 -0.00004 -0.01110 0.00477 -0.00633 -1.05024 D16 -1.07025 0.00001 -0.00784 0.00424 -0.00363 -1.07389 D17 0.99520 0.00001 -0.00742 0.00442 -0.00298 0.99222 D18 -3.13676 -0.00001 -0.01004 0.00466 -0.00537 3.14105 D19 3.09892 -0.00001 -0.00756 0.00396 -0.00363 3.09529 D20 -1.11882 -0.00001 -0.00714 0.00414 -0.00297 -1.12179 D21 1.03241 -0.00002 -0.00975 0.00438 -0.00537 1.02704 D22 1.91383 0.00005 0.03110 -0.00232 0.02879 1.94262 D23 -0.21871 0.00003 0.03175 -0.00258 0.02920 -0.18951 D24 -2.28090 0.00002 0.03189 -0.00265 0.02925 -2.25166 D25 -1.61148 -0.00002 -0.00956 -0.00160 -0.01114 -1.62263 D26 2.60602 0.00001 -0.00818 -0.00218 -0.01037 2.59565 D27 0.48908 -0.00000 -0.00843 -0.00191 -0.01033 0.47875 D28 0.50127 -0.00003 -0.01081 -0.00156 -0.01236 0.48891 D29 -1.56441 -0.00000 -0.00943 -0.00215 -0.01158 -1.57600 D30 2.60184 -0.00001 -0.00968 -0.00187 -0.01154 2.59029 D31 2.52898 0.00000 -0.00802 -0.00172 -0.00971 2.51926 D32 0.46329 0.00003 -0.00664 -0.00231 -0.00894 0.45436 D33 -1.65364 0.00003 -0.00689 -0.00203 -0.00890 -1.66254 D34 -2.30709 -0.00005 -0.03964 0.00581 -0.03383 -2.34092 D35 -0.16088 -0.00006 -0.03931 0.00564 -0.03370 -0.19458 D36 1.94153 -0.00008 -0.04163 0.00586 -0.03574 1.90578 D37 0.16031 -0.00000 0.00521 -0.00344 0.00183 0.16214 D38 -2.94582 -0.00001 0.00097 -0.00112 -0.00009 -2.94591 D39 -1.90913 -0.00002 0.00841 -0.00393 0.00442 -1.90471 D40 1.26793 -0.00003 0.00417 -0.00161 0.00250 1.27043 D41 2.23144 0.00005 0.00897 -0.00418 0.00478 2.23623 D42 -0.87468 0.00004 0.00473 -0.00186 0.00286 -0.87182 D43 0.47049 0.00004 0.03046 -0.00633 0.02414 0.49464 D44 -1.58731 0.00006 0.03444 -0.00749 0.02695 -1.56036 D45 2.60876 0.00005 0.03149 -0.00699 0.02452 2.63328 D46 2.56805 0.00005 0.02785 -0.00603 0.02183 2.58988 D47 0.51025 0.00007 0.03183 -0.00719 0.02464 0.53488 D48 -1.57687 0.00005 0.02888 -0.00669 0.02221 -1.55466 D49 -1.61744 -0.00000 0.02907 -0.00582 0.02324 -1.59420 D50 2.60795 0.00002 0.03305 -0.00698 0.02604 2.63399 D51 0.52083 0.00000 0.03010 -0.00648 0.02361 0.54444 D52 -3.11040 -0.00001 -0.00324 0.00167 -0.00157 -3.11198 D53 0.02501 -0.00002 -0.00487 0.00196 -0.00291 0.02210 D54 -0.00640 -0.00001 0.00126 -0.00080 0.00046 -0.00594 D55 3.12901 -0.00001 -0.00037 -0.00050 -0.00087 3.12813 D56 3.09131 0.00002 0.00242 -0.00080 0.00162 3.09292 D57 -0.04823 -0.00004 0.00126 -0.00040 0.00086 -0.04737 D58 -0.01520 0.00001 -0.00176 0.00149 -0.00027 -0.01547 D59 3.12844 -0.00005 -0.00291 0.00189 -0.00103 3.12742 D60 0.01762 0.00000 0.00010 -0.00035 -0.00025 0.01738 D61 -3.12999 -0.00001 -0.00248 0.00049 -0.00198 -3.13197 D62 -3.11731 0.00001 0.00186 -0.00066 0.00120 -3.11611 D63 0.01826 -0.00001 -0.00071 0.00018 -0.00054 0.01772 D64 -0.00820 -0.00001 -0.00102 0.00086 -0.00017 -0.00836 D65 -3.12019 -0.00001 -0.00272 0.00115 -0.00157 -3.12176 D66 3.13951 0.00001 0.00159 0.00001 0.00160 3.14110 D67 0.02752 0.00001 -0.00011 0.00030 0.00019 0.02770 D68 -0.01364 0.00002 0.00050 -0.00015 0.00036 -0.01328 D69 3.09909 0.00002 0.00216 -0.00043 0.00173 3.10082 D70 -0.39026 0.00012 0.02636 -0.00896 0.01735 -0.37292 D71 -2.93528 -0.00006 -0.00882 0.00317 -0.00559 -2.94086 D72 2.77895 0.00012 0.02477 -0.00869 0.01603 2.79498 D73 0.23394 -0.00006 -0.01040 0.00345 -0.00690 0.22703 D74 0.02457 -0.00002 0.00085 -0.00099 -0.00014 0.02443 D75 -3.11924 0.00005 0.00210 -0.00142 0.00068 -3.11856 D76 -0.57827 0.00001 -0.01124 0.00459 -0.00670 -0.58496 D77 1.40956 -0.00006 -0.01237 0.00493 -0.00745 1.40211 D78 -2.67535 -0.00001 -0.01161 0.00467 -0.00696 -2.68231 D79 1.46997 -0.00002 -0.01524 0.00558 -0.00967 1.46030 D80 -2.82539 -0.00008 -0.01636 0.00593 -0.01042 -2.83581 D81 -0.62712 -0.00003 -0.01560 0.00567 -0.00993 -0.63704 D82 -2.69035 0.00002 -0.01154 0.00490 -0.00668 -2.69702 D83 -0.70252 -0.00004 -0.01266 0.00525 -0.00743 -0.70995 D84 1.49575 0.00001 -0.01190 0.00499 -0.00694 1.48881 D85 2.93243 -0.00001 -0.00232 0.00437 0.00209 2.93451 D86 0.99157 0.00006 -0.00064 0.00338 0.00270 0.99427 D87 -1.22057 0.00000 -0.00203 0.00394 0.00191 -1.21866 Item Value Threshold Converged? Maximum Force 0.000475 0.000450 NO RMS Force 0.000074 0.000300 YES Maximum Displacement 0.274663 0.001800 NO RMS Displacement 0.055652 0.001200 NO Predicted change in Energy=-1.408269D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.183244 0.056371 -0.088113 2 8 0 0.167701 0.117574 1.508021 3 6 0 1.384843 0.182622 2.280020 4 6 0 1.014618 0.019554 3.748683 5 8 0 0.333147 -1.224579 3.961664 6 6 0 1.129173 -2.123552 4.716066 7 7 0 1.088437 -3.454629 4.081268 8 6 0 0.534439 -3.667177 2.860766 9 6 0 0.490173 -4.921351 2.331022 10 6 0 1.031641 -5.976023 3.134621 11 7 0 1.564778 -5.786364 4.328902 12 6 0 1.637330 -4.529668 4.858252 13 8 0 2.133829 -4.251686 5.945653 14 7 0 1.039335 -7.255479 2.651549 15 1 0 0.399106 -7.507974 1.913429 16 1 0 1.263211 -7.975629 3.325395 17 1 0 0.058050 -5.099666 1.353888 18 1 0 0.137021 -2.792563 2.361049 19 6 0 2.536534 -1.509007 4.772523 20 6 0 2.248798 -0.008080 4.664798 21 8 0 1.844872 0.562351 5.904068 22 1 0 2.542207 0.385834 6.555100 23 1 0 3.094537 0.550132 4.234307 24 1 0 3.128323 -1.852326 3.916072 25 1 0 3.067251 -1.795335 5.682307 26 1 0 0.711707 -2.242490 5.719476 27 1 0 0.336447 0.824492 4.047708 28 1 0 2.064762 -0.611381 1.954176 29 1 0 1.862978 1.154496 2.113273 30 8 0 1.099103 -1.254602 -0.324991 31 1 0 1.178351 -1.472772 -1.268152 32 8 0 1.181302 1.245344 -0.574669 33 1 0 0.654454 1.976615 -0.938612 34 8 0 -1.150497 0.095809 -0.712990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.597383 0.000000 3 C 2.658541 1.442792 0.000000 4 C 3.926009 2.397382 1.523361 0.000000 5 O 4.250177 2.801626 2.431914 1.434444 0.000000 6 C 5.359756 4.029717 3.364241 2.354114 1.418073 7 N 5.525418 4.497776 4.069637 3.490847 2.357518 8 C 4.762776 4.035933 3.985148 3.822428 2.686779 9 C 5.542936 5.115865 5.182043 5.166948 4.043485 10 C 6.891703 6.365858 6.227680 6.026965 4.873204 11 N 7.453604 6.690715 6.313405 5.860718 4.739374 12 C 6.900192 5.914449 5.377425 4.723806 3.664475 13 O 7.666190 6.530594 5.801803 4.931815 4.042529 14 N 7.855049 7.511945 7.455384 7.357338 6.211832 15 H 7.827649 7.639822 7.762173 7.772431 6.609135 16 H 8.793828 8.366775 8.225853 8.010239 6.844453 17 H 5.355350 5.220668 5.524551 5.732058 4.678940 18 H 3.757255 3.032737 3.227283 3.256334 2.249224 19 C 5.622648 4.349035 3.224992 2.387673 2.365017 20 C 5.182744 3.783119 2.543609 1.537281 2.375708 21 O 6.238851 4.726093 3.672811 2.372685 3.041605 22 H 7.057304 5.584196 4.433632 3.216157 3.768194 23 H 5.234763 4.023196 2.622470 2.200774 3.293813 24 H 5.324482 4.294705 3.139649 2.828375 2.865162 25 H 6.711487 5.430586 4.279995 3.353510 3.280503 26 H 6.268344 4.858209 4.261940 3.015398 2.066242 27 H 4.209335 2.641631 2.153103 1.094192 2.050879 28 H 2.856037 2.080690 1.094945 2.172818 2.721123 29 H 2.978839 2.077378 1.095882 2.163880 3.378895 30 O 1.616651 2.471904 2.988870 4.269125 4.354653 31 H 2.172788 3.355258 3.920778 5.236648 5.303485 32 O 1.626811 2.576209 3.052878 4.496857 5.234330 33 H 2.152376 3.111105 3.756525 5.092204 5.862046 34 O 1.473395 2.582831 3.923468 4.959845 5.079076 6 7 8 9 10 6 C 0.000000 7 N 1.475261 0.000000 8 C 2.485684 1.357099 0.000000 9 C 3.731546 2.360626 1.362182 0.000000 10 C 4.165575 2.693844 2.377599 1.432234 0.000000 11 N 3.708887 2.392741 2.776324 2.427869 1.321557 12 C 2.463298 1.435512 2.439305 2.802905 2.330173 13 O 2.655217 2.281244 3.523667 4.026861 3.477076 14 N 5.532357 4.061153 3.629684 2.419189 1.367635 15 H 6.113900 4.648043 3.958217 2.621697 2.058709 16 H 6.016539 4.587083 4.394286 3.303784 2.021990 17 H 4.616145 3.347603 2.132991 1.083197 2.210631 18 H 2.641599 2.074290 1.082870 2.158090 3.396053 19 C 1.536724 2.521956 3.510114 4.668256 4.990156 20 C 2.394037 3.683157 4.425218 5.716599 6.280069 21 O 3.022854 4.475591 5.372879 6.683775 7.147133 22 H 3.416977 4.794001 5.840046 7.086599 7.379344 23 H 3.353108 4.481737 5.121173 6.351561 6.932211 24 H 2.170289 2.599192 3.337003 4.346393 4.691654 25 H 2.190319 3.038468 4.228478 5.257796 5.302129 26 H 1.093278 2.072422 3.198966 4.325158 4.552264 27 H 3.125072 4.344824 4.650067 5.998779 6.896668 28 H 3.284817 3.682634 3.535772 4.604040 5.589291 29 H 4.249541 5.071189 5.056905 6.232810 7.251109 30 O 5.115489 4.924972 4.035890 4.568396 5.853655 31 H 6.019701 5.705449 4.719958 5.031932 6.299619 32 O 6.272484 6.616353 6.029387 6.851921 8.119691 33 H 7.000864 7.408505 6.804562 7.635406 8.943039 34 O 6.292623 6.372076 5.456263 6.093414 7.512189 11 12 13 14 15 11 N 0.000000 12 C 1.365562 0.000000 13 O 2.300639 1.227284 0.000000 14 N 2.290830 3.557693 4.590404 0.000000 15 H 3.187042 4.367549 5.465483 1.009192 0.000000 16 H 2.427107 3.790021 4.635890 1.011338 1.720183 17 H 3.404774 3.885819 5.110013 2.700810 2.495866 18 H 3.856654 3.391826 4.354959 4.562475 4.743854 19 C 4.408729 3.152826 3.010098 6.305718 6.980732 20 C 5.828317 4.566846 4.434185 7.618449 8.199988 21 O 6.547196 5.202447 4.822880 8.505658 9.118419 22 H 6.633804 5.278281 4.695188 8.711257 9.404796 23 H 6.519225 5.321384 5.187400 8.225360 8.808229 24 H 4.253441 3.206076 3.296232 5.929330 6.591324 25 H 4.474086 3.193794 2.640888 6.565905 7.345589 26 H 3.901342 2.613363 2.471933 5.886389 6.504539 27 H 6.729880 5.569229 5.709672 8.229778 8.601689 28 H 5.715747 4.895848 5.402636 6.758837 7.095003 29 H 7.292014 6.316292 6.632292 8.467338 8.787562 30 O 6.512483 6.154815 7.026673 6.698798 6.678711 31 H 7.076964 6.862077 7.789370 6.987352 6.866829 32 O 8.581199 7.942000 8.581331 9.093549 9.133621 33 H 9.425457 8.769344 9.400712 9.913070 9.907409 34 O 8.209345 7.759237 8.603780 8.375973 8.192488 16 17 18 19 20 16 H 0.000000 17 H 3.689230 0.000000 18 H 5.390959 2.518598 0.000000 19 C 6.747795 5.542814 3.635985 0.000000 20 C 8.139240 6.456451 4.185715 1.532051 0.000000 21 O 8.937840 7.480328 5.169641 2.459535 1.422792 22 H 9.054330 7.957031 5.785948 2.601544 1.953074 23 H 8.767467 7.031165 4.840414 2.200250 1.100998 24 H 6.428249 5.151367 3.500004 1.096171 2.176097 25 H 6.856066 6.221664 4.539986 1.091490 2.213475 26 H 6.237361 5.258239 3.451359 2.182822 2.909912 27 H 8.878219 6.513818 3.995958 3.288002 2.175101 28 H 7.533584 4.952974 2.939267 2.995227 2.783040 29 H 9.229743 6.553547 4.315043 3.823551 2.830322 30 O 7.650128 4.322840 3.241256 5.302413 5.270067 31 H 7.962100 4.613516 3.999665 6.191586 6.204118 32 O 10.012171 6.726083 5.100359 6.165677 5.492052 33 H 10.844331 7.462239 5.822419 6.950457 6.154604 34 O 9.342519 5.720624 4.410228 6.801507 6.362909 21 22 23 24 25 21 O 0.000000 22 H 0.970195 0.000000 23 H 2.085644 2.391264 0.000000 24 H 3.380833 3.509610 2.423679 0.000000 25 H 2.664970 2.407267 2.756567 1.768210 0.000000 26 H 3.030721 3.310149 3.960094 3.040482 2.397899 27 H 2.406270 3.368206 2.777976 3.870046 4.122220 28 H 4.126456 4.731901 2.758359 2.553456 4.038031 29 H 3.836807 4.558730 2.526020 3.727219 4.784327 30 O 6.531360 7.218672 5.293960 4.739369 6.344574 31 H 7.485099 8.155844 6.167736 5.551813 7.209776 32 O 6.548346 7.309202 5.222072 5.792513 7.207793 33 H 7.087984 7.889862 5.894739 6.659487 7.992857 34 O 7.278417 8.157531 6.534713 6.597859 7.890859 26 27 28 29 30 26 H 0.000000 27 H 3.513119 0.000000 28 H 4.320736 3.071104 0.000000 29 H 5.086221 2.486210 1.784474 0.000000 30 O 6.136903 4.901507 2.557505 3.511750 0.000000 31 H 7.045365 5.851888 3.451249 4.336506 0.971304 32 O 7.211226 4.717761 3.259292 2.774521 2.513728 33 H 7.882529 5.127563 4.129760 3.383846 3.318886 34 O 7.093100 5.040459 4.236955 4.264929 2.652330 31 32 33 34 31 H 0.000000 32 O 2.805189 0.000000 33 H 3.504473 0.971998 0.000000 34 O 2.862200 2.603431 2.616521 0.000000 Stoichiometry C9H14N3O7P Framework group C1[X(C9H14N3O7P)] Deg. of freedom 96 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 3.383434 -1.230086 -0.058396 2 8 0 2.523836 0.024029 -0.548213 3 6 0 1.965395 0.975165 0.381911 4 6 0 1.046772 1.906420 -0.398808 5 8 0 0.014040 1.160049 -1.057615 6 6 0 -1.255310 1.421269 -0.481901 7 7 0 -1.964007 0.144090 -0.274639 8 6 0 -1.361615 -1.061656 -0.432809 9 6 0 -2.067582 -2.214236 -0.263370 10 6 0 -3.455361 -2.073912 0.061703 11 7 0 -4.058380 -0.907180 0.208728 12 6 0 -3.354105 0.254055 0.066286 13 8 0 -3.819525 1.381025 0.206110 14 7 0 -4.215698 -3.191832 0.268019 15 1 0 -3.908965 -4.074376 -0.113424 16 1 0 -5.214335 -3.038747 0.313787 17 1 0 -1.593497 -3.181316 -0.378758 18 1 0 -0.313153 -1.036726 -0.702463 19 6 0 -0.987306 2.196835 0.817403 20 6 0 0.328688 2.918099 0.508988 21 8 0 0.139137 4.094743 -0.268131 22 1 0 -0.472930 4.674208 0.212361 23 1 0 0.907718 3.139244 1.418942 24 1 0 -0.858873 1.496159 1.650559 25 1 0 -1.812624 2.866034 1.067148 26 1 0 -1.865997 2.009604 -1.171958 27 1 0 1.622122 2.427970 -1.169661 28 1 0 1.413958 0.439950 1.161889 29 1 0 2.779928 1.543587 0.844934 30 8 0 2.329967 -1.937835 0.943033 31 1 0 2.680864 -2.767062 1.307294 32 8 0 4.483437 -0.641856 0.985870 33 1 0 5.356529 -0.631196 0.558814 34 8 0 3.958719 -2.038133 -1.147891 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4105564 0.1988466 0.1424494 Standard basis: 6-31G(d) (6D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 332 symmetry adapted basis functions of A symmetry. 332 basis functions, 640 primitive gaussians, 332 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1843.7336408946 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 332 RedAO= T EigKep= 1.17D-03 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-13362/484748/Gau-9705.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999996 0.002319 -0.001458 0.000887 Ang= 0.33 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) = -1383.63499208 A.U. after 11 cycles NFock= 11 Conv=0.43D-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 -0.000085499 0.000071034 0.000095051 2 8 0.000078969 -0.000006530 -0.000147244 3 6 -0.000081222 0.000007101 -0.000034295 4 6 -0.000063647 -0.000109825 0.000014721 5 8 0.000126043 -0.000051475 -0.000072636 6 6 -0.000048879 0.000192757 0.000005197 7 7 0.000001495 -0.000112067 0.000028988 8 6 0.000001194 -0.000006836 -0.000013279 9 6 0.000012724 0.000013424 -0.000015354 10 6 -0.000015164 0.000018328 -0.000003496 11 7 0.000034187 -0.000029177 0.000006140 12 6 -0.000094475 0.000084649 0.000003959 13 8 0.000035302 -0.000005422 -0.000021782 14 7 -0.000028868 -0.000049055 0.000027265 15 1 0.000019406 0.000022588 -0.000025276 16 1 0.000012187 0.000003247 0.000007873 17 1 -0.000003439 -0.000003951 0.000001695 18 1 0.000019938 0.000054545 -0.000033433 19 6 -0.000015440 -0.000059188 0.000048531 20 6 0.000004611 0.000081890 0.000065481 21 8 -0.000015826 -0.000068293 -0.000062099 22 1 0.000006952 0.000013260 0.000006313 23 1 0.000006083 0.000003669 0.000016002 24 1 -0.000034833 0.000025553 -0.000052870 25 1 0.000006269 -0.000026470 -0.000032644 26 1 0.000026746 -0.000001821 0.000020592 27 1 0.000026673 0.000028740 -0.000003670 28 1 0.000038708 -0.000013805 -0.000009191 29 1 -0.000021643 0.000009631 0.000010990 30 8 0.000001216 -0.000196801 0.000171490 31 1 0.000032210 0.000127211 -0.000008699 32 8 0.000038925 -0.000020263 -0.000038738 33 1 0.000020385 0.000029438 -0.000003856 34 8 -0.000041287 -0.000026084 0.000048275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000196801 RMS 0.000055552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000264637 RMS 0.000050217 Search for a local minimum. Step number 30 out of a maximum of 192 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 20 21 22 23 24 25 26 27 28 29 30 DE= -9.60D-07 DEPred=-1.41D-06 R= 6.82D-01 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 6.7005D-01 3.9720D-01 Trust test= 6.82D-01 RLast= 1.32D-01 DXMaxT set to 3.98D-01 ITU= 1 1 1 1 -1 1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00023 0.00122 0.00290 0.00417 0.00483 Eigenvalues --- 0.00555 0.01031 0.01249 0.01567 0.01599 Eigenvalues --- 0.01731 0.02011 0.02099 0.02316 0.02560 Eigenvalues --- 0.02622 0.02922 0.03101 0.03216 0.03641 Eigenvalues --- 0.04416 0.05312 0.05398 0.05607 0.05792 Eigenvalues --- 0.05862 0.06031 0.06325 0.06874 0.07015 Eigenvalues --- 0.07396 0.07664 0.08294 0.09217 0.11274 Eigenvalues --- 0.12049 0.13210 0.13595 0.14052 0.15104 Eigenvalues --- 0.15580 0.15922 0.16007 0.16024 0.16064 Eigenvalues --- 0.16203 0.16494 0.16764 0.18127 0.19008 Eigenvalues --- 0.21314 0.21647 0.22345 0.22771 0.23707 Eigenvalues --- 0.24379 0.25025 0.25221 0.25341 0.25587 Eigenvalues --- 0.27864 0.29564 0.30258 0.31037 0.31578 Eigenvalues --- 0.34032 0.34084 0.34094 0.34180 0.34270 Eigenvalues --- 0.34379 0.34611 0.35302 0.35782 0.36631 Eigenvalues --- 0.38867 0.39449 0.41081 0.42285 0.43619 Eigenvalues --- 0.44037 0.45235 0.45406 0.45758 0.47414 Eigenvalues --- 0.48093 0.48577 0.50475 0.51264 0.52378 Eigenvalues --- 0.52974 0.55261 0.57182 0.63218 0.75597 Eigenvalues --- 0.90040 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-4.51846848D-05. 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. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.87547 0.62428 0.50024 -2.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.10337017 RMS(Int)= 0.00451905 Iteration 2 RMS(Cart)= 0.00905858 RMS(Int)= 0.00004152 Iteration 3 RMS(Cart)= 0.00004995 RMS(Int)= 0.00003648 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003648 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01862 -0.00026 0.00002 -0.00108 -0.00106 3.01756 R2 3.05503 0.00005 -0.00063 0.00043 -0.00020 3.05482 R3 3.07423 0.00006 0.00002 0.00029 0.00030 3.07453 R4 2.78431 0.00002 0.00005 -0.00006 -0.00000 2.78431 R5 2.72648 -0.00010 0.00086 -0.00017 0.00069 2.72717 R6 2.87873 -0.00009 -0.00020 -0.00061 -0.00081 2.87793 R7 2.06915 0.00004 -0.00022 -0.00008 -0.00030 2.06885 R8 2.07092 -0.00000 -0.00019 -0.00010 -0.00029 2.07063 R9 2.71071 -0.00012 0.00043 0.00006 0.00050 2.71121 R10 2.90504 0.00001 -0.00028 0.00075 0.00044 2.90548 R11 2.06772 0.00000 -0.00007 0.00012 0.00005 2.06777 R12 2.67977 -0.00015 0.00023 -0.00024 0.00001 2.67978 R13 2.78784 0.00003 0.00056 -0.00012 0.00044 2.78828 R14 2.90399 -0.00006 0.00116 -0.00032 0.00085 2.90484 R15 2.06600 0.00001 -0.00009 0.00009 0.00000 2.06600 R16 2.56454 0.00002 -0.00045 -0.00021 -0.00066 2.56389 R17 2.71272 -0.00007 0.00109 0.00037 0.00146 2.71419 R18 2.57415 0.00000 0.00038 0.00024 0.00061 2.57476 R19 2.04633 0.00005 -0.00045 -0.00028 -0.00073 2.04560 R20 2.70653 0.00002 -0.00078 -0.00045 -0.00123 2.70530 R21 2.04695 0.00000 -0.00007 -0.00001 -0.00007 2.04687 R22 2.49738 0.00001 -0.00060 -0.00025 -0.00085 2.49653 R23 2.58445 0.00002 0.00258 0.00101 0.00359 2.58804 R24 2.58054 0.00002 0.00010 0.00014 0.00024 2.58078 R25 2.31923 -0.00001 -0.00033 -0.00024 -0.00058 2.31865 R26 1.90710 0.00000 0.00071 0.00017 0.00087 1.90797 R27 1.91115 0.00001 0.00061 0.00012 0.00072 1.91188 R28 2.89516 0.00003 0.00023 0.00030 0.00051 2.89567 R29 2.07146 0.00001 -0.00022 -0.00002 -0.00024 2.07123 R30 2.06262 -0.00002 0.00009 0.00001 0.00010 2.06272 R31 2.68869 -0.00007 0.00037 -0.00034 0.00004 2.68872 R32 2.08058 0.00000 0.00004 -0.00000 0.00004 2.08062 R33 1.83340 0.00001 -0.00005 0.00002 -0.00003 1.83337 R34 1.83550 -0.00002 -0.00004 -0.00022 -0.00026 1.83523 R35 1.83681 0.00001 -0.00009 -0.00015 -0.00024 1.83657 A1 1.75482 -0.00019 -0.00199 0.00060 -0.00139 1.75343 A2 1.85128 0.00007 -0.00165 -0.00123 -0.00289 1.84839 A3 1.99758 0.00000 0.00316 0.00110 0.00427 2.00184 A4 1.77347 -0.00001 0.00306 0.00001 0.00307 1.77654 A5 2.06279 0.00006 -0.00194 -0.00141 -0.00335 2.05944 A6 1.99210 0.00005 -0.00082 0.00075 -0.00007 1.99203 A7 2.12724 -0.00005 0.00159 0.00169 0.00328 2.13052 A8 1.88180 -0.00013 -0.00053 -0.00044 -0.00097 1.88082 A9 1.90913 0.00004 0.00377 0.00184 0.00562 1.91475 A10 1.90353 0.00004 -0.00301 -0.00147 -0.00447 1.89906 A11 1.93927 -0.00005 -0.00182 -0.00129 -0.00311 1.93616 A12 1.92587 0.00010 0.00172 0.00103 0.00274 1.92862 A13 1.90381 -0.00001 -0.00014 0.00032 0.00019 1.90399 A14 1.92991 -0.00013 -0.00042 -0.00170 -0.00213 1.92778 A15 1.96205 0.00006 0.00088 0.00073 0.00160 1.96364 A16 1.91278 0.00002 0.00016 -0.00011 0.00006 1.91284 A17 1.85181 0.00004 0.00064 0.00118 0.00183 1.85365 A18 1.87866 0.00003 -0.00067 0.00117 0.00049 1.87915 A19 1.92618 -0.00003 -0.00066 -0.00123 -0.00188 1.92430 A20 1.94136 0.00001 0.00099 0.00005 0.00115 1.94251 A21 1.90453 -0.00005 0.00091 -0.00021 0.00067 1.90519 A22 1.85471 0.00003 0.00131 -0.00030 0.00107 1.85578 A23 1.92078 0.00002 -0.00140 0.00066 -0.00076 1.92002 A24 1.98441 -0.00002 -0.00128 0.00006 -0.00124 1.98316 A25 1.86108 0.00002 -0.00055 0.00027 -0.00027 1.86081 A26 1.93852 -0.00000 0.00097 -0.00044 0.00052 1.93904 A27 2.14072 -0.00004 0.00090 0.00038 0.00127 2.14199 A28 2.01777 0.00001 -0.00079 -0.00054 -0.00134 2.01643 A29 2.12419 0.00003 -0.00024 0.00013 -0.00012 2.12408 A30 2.10275 -0.00002 -0.00009 -0.00020 -0.00029 2.10246 A31 2.02455 -0.00000 0.00115 0.00040 0.00154 2.02609 A32 2.15586 0.00002 -0.00105 -0.00019 -0.00124 2.15462 A33 2.03477 -0.00001 0.00026 0.00006 0.00032 2.03510 A34 2.11221 0.00001 -0.00039 -0.00018 -0.00058 2.11163 A35 2.13618 0.00000 0.00015 0.00012 0.00027 2.13645 A36 2.15781 0.00001 0.00016 0.00027 0.00043 2.15824 A37 2.08616 0.00001 -0.00021 -0.00010 -0.00031 2.08585 A38 2.03889 -0.00001 0.00000 -0.00018 -0.00018 2.03871 A39 2.09880 -0.00001 0.00009 -0.00009 0.00000 2.09881 A40 2.04773 0.00000 -0.00014 -0.00016 -0.00030 2.04743 A41 2.05401 0.00001 -0.00010 -0.00002 -0.00013 2.05389 A42 2.18144 -0.00001 0.00024 0.00018 0.00042 2.18187 A43 2.08155 -0.00001 -0.00574 -0.00142 -0.00740 2.07415 A44 2.01758 0.00000 -0.00563 -0.00152 -0.00739 2.01018 A45 2.03711 0.00002 -0.00655 -0.00123 -0.00807 2.02904 A46 1.78974 -0.00001 0.00306 -0.00004 0.00304 1.79278 A47 1.91821 -0.00001 0.00116 -0.00017 0.00098 1.91919 A48 1.95090 0.00001 -0.00144 -0.00016 -0.00161 1.94929 A49 1.93188 -0.00002 0.00154 0.00016 0.00168 1.93357 A50 1.98988 0.00003 -0.00314 -0.00070 -0.00385 1.98604 A51 1.88240 0.00001 -0.00089 0.00086 -0.00003 1.88237 A52 1.78267 -0.00006 0.00188 0.00082 0.00269 1.78536 A53 1.85869 0.00000 0.00040 -0.00021 0.00019 1.85888 A54 1.95474 0.00003 -0.00094 -0.00039 -0.00132 1.95341 A55 1.96584 0.00004 0.00094 0.00009 0.00104 1.96688 A56 1.96052 -0.00001 -0.00186 -0.00044 -0.00231 1.95821 A57 1.93411 -0.00000 -0.00018 0.00017 -0.00002 1.93409 A58 1.88334 0.00001 -0.00027 0.00004 -0.00023 1.88312 A59 1.95050 -0.00015 0.00450 0.00087 0.00537 1.95587 A60 1.90636 0.00006 -0.00102 0.00055 -0.00047 1.90589 D1 0.98776 0.00004 0.02223 0.00862 0.03086 1.01862 D2 -0.85299 0.00010 0.02009 0.00874 0.02882 -0.82417 D3 -3.06543 -0.00002 0.02024 0.00795 0.02819 -3.03724 D4 3.08926 0.00001 -0.02815 -0.01833 -0.04647 3.04279 D5 -1.29137 0.00003 -0.02963 -0.01946 -0.04909 -1.34046 D6 0.90284 0.00012 -0.02947 -0.01937 -0.04884 0.85400 D7 -1.84866 -0.00009 -0.00639 -0.00501 -0.01140 -1.86006 D8 2.60732 0.00010 -0.00484 -0.00530 -0.01014 2.59718 D9 0.36708 0.00000 -0.00414 -0.00401 -0.00815 0.35893 D10 -2.99709 0.00018 0.08482 0.05507 0.13989 -2.85720 D11 -0.88624 0.00008 0.08450 0.05432 0.13883 -0.74741 D12 1.19463 0.00012 0.08477 0.05493 0.13970 1.33433 D13 1.01802 -0.00005 0.01690 0.00744 0.02434 1.04236 D14 3.08412 -0.00005 0.01799 0.00826 0.02626 3.11038 D15 -1.05024 -0.00002 0.01788 0.00711 0.02499 -1.02524 D16 -1.07389 0.00001 0.01370 0.00623 0.01992 -1.05396 D17 0.99222 0.00001 0.01479 0.00704 0.02184 1.01406 D18 3.14105 0.00003 0.01468 0.00590 0.02057 -3.12157 D19 3.09529 -0.00002 0.01392 0.00599 0.01991 3.11520 D20 -1.12179 -0.00002 0.01502 0.00681 0.02183 -1.09996 D21 1.02704 0.00001 0.01490 0.00566 0.02056 1.04760 D22 1.94262 0.00003 -0.00454 0.01322 0.00868 1.95130 D23 -0.18951 -0.00000 -0.00576 0.01258 0.00683 -0.18268 D24 -2.25166 -0.00000 -0.00500 0.01281 0.00782 -2.24383 D25 -1.62263 0.00009 -0.00446 -0.00793 -0.01239 -1.63501 D26 2.59565 0.00008 -0.00652 -0.00832 -0.01484 2.58081 D27 0.47875 0.00006 -0.00600 -0.00816 -0.01416 0.46459 D28 0.48891 -0.00001 -0.00405 -0.00883 -0.01287 0.47604 D29 -1.57600 -0.00002 -0.00611 -0.00922 -0.01533 -1.59132 D30 2.59029 -0.00004 -0.00559 -0.00906 -0.01465 2.57564 D31 2.51926 0.00003 -0.00481 -0.00742 -0.01222 2.50704 D32 0.45436 0.00002 -0.00688 -0.00781 -0.01468 0.43968 D33 -1.66254 0.00001 -0.00636 -0.00764 -0.01400 -1.67654 D34 -2.34092 0.00002 0.01345 -0.01080 0.00265 -2.33828 D35 -0.19458 -0.00002 0.01321 -0.01103 0.00218 -0.19240 D36 1.90578 0.00001 0.01438 -0.01137 0.00302 1.90880 D37 0.16214 0.00003 -0.00507 -0.00041 -0.00545 0.15669 D38 -2.94591 0.00002 -0.00051 0.00083 0.00034 -2.94557 D39 -1.90471 0.00004 -0.00652 0.00007 -0.00647 -1.91118 D40 1.27043 0.00003 -0.00197 0.00131 -0.00068 1.26975 D41 2.23623 0.00004 -0.00655 0.00041 -0.00614 2.23008 D42 -0.87182 0.00002 -0.00200 0.00164 -0.00035 -0.87217 D43 0.49464 0.00002 -0.01505 0.00489 -0.01016 0.48448 D44 -1.56036 0.00006 -0.01895 0.00481 -0.01414 -1.57450 D45 2.63328 0.00005 -0.01767 0.00395 -0.01372 2.61956 D46 2.58988 -0.00004 -0.01381 0.00446 -0.00934 2.58054 D47 0.53488 -0.00000 -0.01770 0.00438 -0.01332 0.52156 D48 -1.55466 -0.00001 -0.01643 0.00352 -0.01290 -1.56756 D49 -1.59420 -0.00002 -0.01471 0.00453 -0.01018 -1.60439 D50 2.63399 0.00002 -0.01860 0.00444 -0.01417 2.61982 D51 0.54444 0.00001 -0.01733 0.00359 -0.01374 0.53070 D52 -3.11198 -0.00001 0.00322 0.00084 0.00406 -3.10791 D53 0.02210 0.00001 0.00484 0.00196 0.00681 0.02890 D54 -0.00594 0.00000 -0.00162 -0.00048 -0.00210 -0.00804 D55 3.12813 0.00002 0.00001 0.00063 0.00065 3.12878 D56 3.09292 0.00001 -0.00188 -0.00034 -0.00221 3.09072 D57 -0.04737 -0.00002 -0.00061 -0.00061 -0.00122 -0.04859 D58 -0.01547 -0.00000 0.00261 0.00088 0.00349 -0.01198 D59 3.12742 -0.00003 0.00387 0.00061 0.00448 3.13190 D60 0.01738 0.00000 -0.00010 0.00006 -0.00003 0.01734 D61 -3.13197 0.00000 0.00232 0.00055 0.00287 -3.12910 D62 -3.11611 -0.00002 -0.00186 -0.00114 -0.00300 -3.11911 D63 0.01772 -0.00002 0.00055 -0.00065 -0.00010 0.01763 D64 -0.00836 -0.00001 0.00087 -0.00007 0.00080 -0.00756 D65 -3.12176 0.00000 0.00283 0.00067 0.00350 -3.11826 D66 3.14110 -0.00001 -0.00158 -0.00056 -0.00214 3.13896 D67 0.02770 0.00000 0.00038 0.00017 0.00055 0.02826 D68 -0.01328 0.00001 0.00016 0.00050 0.00066 -0.01263 D69 3.10082 -0.00000 -0.00175 -0.00022 -0.00197 3.09885 D70 -0.37292 0.00002 -0.02634 -0.00633 -0.03260 -0.40552 D71 -2.94086 -0.00001 0.00726 0.00144 0.00863 -2.93224 D72 2.79498 0.00003 -0.02452 -0.00565 -0.03010 2.76488 D73 0.22703 0.00000 0.00908 0.00212 0.01113 0.23816 D74 0.02443 -0.00000 -0.00182 -0.00087 -0.00269 0.02174 D75 -3.11856 0.00003 -0.00319 -0.00058 -0.00377 -3.12233 D76 -0.58496 0.00002 0.01116 0.00249 0.01363 -0.57133 D77 1.40211 0.00000 0.01304 0.00273 0.01577 1.41788 D78 -2.68231 0.00002 0.01205 0.00267 0.01471 -2.66760 D79 1.46030 -0.00001 0.01483 0.00234 0.01716 1.47746 D80 -2.83581 -0.00003 0.01672 0.00258 0.01931 -2.81650 D81 -0.63704 -0.00001 0.01572 0.00252 0.01824 -0.61880 D82 -2.69702 0.00000 0.01256 0.00308 0.01563 -2.68140 D83 -0.70995 -0.00002 0.01445 0.00332 0.01777 -0.69218 D84 1.48881 0.00000 0.01345 0.00326 0.01671 1.50552 D85 2.93451 -0.00002 0.01373 0.01105 0.02477 2.95928 D86 0.99427 0.00003 0.01083 0.01015 0.02098 1.01525 D87 -1.21866 0.00001 0.01273 0.01054 0.02327 -1.19539 Item Value Threshold Converged? Maximum Force 0.000265 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.545418 0.001800 NO RMS Displacement 0.107691 0.001200 NO Predicted change in Energy=-1.886230D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.160886 0.009020 -0.040128 2 8 0 0.161801 0.219803 1.542723 3 6 0 1.382454 0.240117 2.312329 4 6 0 1.011529 0.048758 3.776953 5 8 0 0.332762 -1.201459 3.963027 6 6 0 1.124010 -2.110966 4.709799 7 7 0 1.096798 -3.430812 4.050748 8 6 0 0.552940 -3.626700 2.823305 9 6 0 0.517682 -4.873223 2.274342 10 6 0 1.056981 -5.937562 3.065400 11 7 0 1.579578 -5.764971 4.266409 12 6 0 1.641977 -4.516622 4.816723 13 8 0 2.124929 -4.254202 5.913705 14 7 0 1.076864 -7.210351 2.560194 15 1 0 0.422980 -7.455114 1.830861 16 1 0 1.291186 -7.936471 3.231309 17 1 0 0.095942 -5.037469 1.290274 18 1 0 0.157965 -2.746847 2.331749 19 6 0 2.529094 -1.493265 4.794004 20 6 0 2.243624 0.009024 4.695821 21 8 0 1.839924 0.573400 5.937955 22 1 0 2.545217 0.408713 6.583471 23 1 0 3.092116 0.566705 4.270034 24 1 0 3.137193 -1.829824 3.946501 25 1 0 3.043490 -1.784693 5.711574 26 1 0 0.694852 -2.249892 5.705681 27 1 0 0.330805 0.846071 4.090352 28 1 0 2.048162 -0.558685 1.969825 29 1 0 1.877023 1.206693 2.164829 30 8 0 0.902563 -1.423432 -0.145997 31 1 0 0.914993 -1.761395 -1.056374 32 8 0 1.297446 1.015795 -0.624653 33 1 0 0.864002 1.765057 -1.066538 34 8 0 -1.158562 0.153663 -0.679677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.596824 0.000000 3 C 2.660768 1.443156 0.000000 4 C 3.910918 2.396471 1.522933 0.000000 5 O 4.185695 2.811953 2.429979 1.434710 0.000000 6 C 5.289967 4.048295 3.367825 2.355262 1.418078 7 N 5.426199 4.526742 4.071783 3.491367 2.358275 8 C 4.644503 4.072893 3.987664 3.824754 2.688724 9 C 5.414829 5.157599 5.186090 5.169877 4.045702 10 C 6.768244 6.405703 6.231916 6.028632 4.874515 11 N 7.341520 6.726520 6.318099 5.861885 4.740488 12 C 6.801769 5.945058 5.381999 4.724540 3.665126 13 O 7.581600 6.555614 5.806900 4.931616 4.041813 14 N 7.727872 7.555116 7.460851 7.360669 6.215176 15 H 7.699518 7.684763 7.769748 7.774430 6.607758 16 H 8.666643 8.405453 8.228576 8.008734 6.842103 17 H 5.219314 5.263742 5.527443 5.735118 4.681310 18 H 3.636015 3.069786 3.228267 3.260766 2.253851 19 C 5.588747 4.371442 3.236991 2.390655 2.366337 20 C 5.173684 3.784236 2.544809 1.537516 2.377741 21 O 6.234996 4.717965 3.669540 2.373061 3.053196 22 H 7.051017 5.579022 4.429796 3.218433 3.788712 23 H 5.242196 4.018123 2.619583 2.200054 3.291610 24 H 5.304052 4.339594 3.167694 2.841877 2.874013 25 H 6.678988 5.449904 4.291126 3.351592 3.278052 26 H 6.196944 4.869677 4.264714 3.017295 2.065712 27 H 4.217866 2.628913 2.152791 1.094218 2.051486 28 H 2.814962 2.084902 1.094788 2.170093 2.707140 29 H 3.039964 2.074356 1.095729 2.165372 3.378972 30 O 1.616543 2.469965 3.006835 4.191509 4.154277 31 H 2.176190 3.353767 3.946230 5.162075 5.083985 32 O 1.626971 2.573094 3.038875 4.515643 5.185907 33 H 2.152106 3.112739 3.743124 5.140705 5.863357 34 O 1.473393 2.585884 3.926364 4.958009 5.061136 6 7 8 9 10 6 C 0.000000 7 N 1.475494 0.000000 8 C 2.486450 1.356750 0.000000 9 C 3.732178 2.360412 1.362507 0.000000 10 C 4.165499 2.693751 2.377552 1.431584 0.000000 11 N 3.708893 2.393300 2.776462 2.427173 1.321105 12 C 2.463109 1.436287 2.439606 2.802660 2.329898 13 O 2.654184 2.281586 3.523561 4.026337 3.476644 14 N 5.534145 4.062889 3.631292 2.420034 1.369533 15 H 6.110617 4.645098 3.957093 2.621412 2.056455 16 H 6.012520 4.583692 4.391538 3.301149 2.019410 17 H 4.616763 3.347129 2.132909 1.083158 2.210167 18 H 2.644374 2.074650 1.082485 2.157352 3.395164 19 C 1.537174 2.521505 3.512888 4.671037 4.990687 20 C 2.397517 3.682906 4.425293 5.716535 6.279194 21 O 3.037551 4.488596 5.384999 6.695975 7.159413 22 H 3.446629 4.822297 5.864518 7.111845 7.407217 23 H 3.352127 4.473200 5.111270 6.340608 6.920868 24 H 2.171305 2.595619 3.341960 4.349739 4.687977 25 H 2.189614 3.042640 4.235319 5.266241 5.309875 26 H 1.093279 2.072422 3.197472 4.322886 4.549849 27 H 3.123613 4.345117 4.654077 6.003594 6.898952 28 H 3.281934 3.672117 3.518072 4.588065 5.578086 29 H 4.248618 5.066743 5.054550 6.230985 7.247336 30 O 4.909225 4.656175 3.713944 4.231693 5.542047 31 H 5.780540 5.376123 4.319995 4.575478 5.869375 32 O 6.185716 6.455380 5.830562 6.610048 7.875499 33 H 6.961122 7.296428 6.655725 7.439636 8.743026 34 O 6.275757 6.349175 5.430586 6.066763 7.485804 11 12 13 14 15 11 N 0.000000 12 C 1.365692 0.000000 13 O 2.300742 1.226978 0.000000 14 N 2.291946 3.559137 4.591655 0.000000 15 H 3.182169 4.363033 5.460044 1.009653 0.000000 16 H 2.422812 3.785758 4.631359 1.011721 1.716607 17 H 3.404088 3.885530 5.109443 2.701170 2.498838 18 H 3.856548 3.392564 4.355626 4.562831 4.742246 19 C 4.407653 3.150901 3.006635 6.307452 6.982805 20 C 5.827896 4.567063 4.435361 7.618505 8.199762 21 O 6.560243 5.215809 4.836068 8.519291 9.128690 22 H 6.664503 5.310006 4.729482 8.740306 9.430321 23 H 6.509831 5.314319 5.184424 8.213854 8.799058 24 H 4.244276 3.195596 3.282099 5.925949 6.594450 25 H 4.480419 3.198192 2.642553 6.575453 7.353957 26 H 3.900002 2.612538 2.470962 5.886100 6.494803 27 H 6.730253 5.568237 5.705812 8.234314 8.603689 28 H 5.709578 4.892349 5.405269 6.748083 7.086696 29 H 7.287606 6.312220 6.628492 8.464230 8.789350 30 O 6.227088 5.894331 6.799075 6.390796 6.365465 31 H 6.693453 6.527867 7.500669 6.541933 6.402862 32 O 8.365457 7.767554 8.438466 8.823910 8.862874 33 H 9.254928 8.641614 9.302968 9.682791 9.674760 34 O 8.184828 7.737247 8.583896 8.350006 8.166857 16 17 18 19 20 16 H 0.000000 17 H 3.687877 0.000000 18 H 5.387541 2.517035 0.000000 19 C 6.744578 5.545965 3.640937 0.000000 20 C 8.135283 6.455802 4.187319 1.532320 0.000000 21 O 8.946785 7.491613 5.182447 2.460627 1.422811 22 H 9.080291 7.979836 5.808069 2.611508 1.952929 23 H 8.753646 7.018746 4.831752 2.198867 1.101018 24 H 6.419531 5.156911 3.510578 1.096046 2.177455 25 H 6.860515 6.230288 4.547001 1.091544 2.211099 26 H 6.230193 5.255958 3.452337 2.183594 2.919112 27 H 8.876561 6.520095 4.003951 3.286350 2.173964 28 H 7.523037 4.932794 2.914084 3.013424 2.791336 29 H 9.223776 6.551844 4.314337 3.824595 2.823956 30 O 7.346897 3.971747 2.906041 5.201354 5.224325 31 H 7.527106 4.112210 3.608821 6.074878 6.163391 32 O 9.747387 6.461622 4.918963 6.097063 5.496934 33 H 10.619493 7.240086 5.692462 6.909062 6.179951 34 O 9.313826 5.692306 4.383479 6.802379 6.363314 21 22 23 24 25 21 O 0.000000 22 H 0.970180 0.000000 23 H 2.085663 2.382446 0.000000 24 H 3.379982 3.509286 2.418690 0.000000 25 H 2.657144 2.412365 2.758528 1.768134 0.000000 26 H 3.055506 3.355972 3.967515 3.039111 2.394273 27 H 2.401131 3.363115 2.781217 3.880325 4.111926 28 H 4.131712 4.740111 2.765376 2.590180 4.061337 29 H 3.826085 4.539565 2.513548 3.739361 4.784186 30 O 6.471511 7.165249 5.315648 4.680520 6.247016 31 H 7.431515 8.107665 6.207297 5.474634 7.094799 32 O 6.599835 7.340471 5.232636 5.690137 7.144170 33 H 7.171848 7.949137 5.905890 6.574278 7.955733 34 O 7.277373 8.156981 6.537469 6.617345 7.890662 26 27 28 29 30 26 H 0.000000 27 H 3.510955 0.000000 28 H 4.318362 3.069086 0.000000 29 H 5.087548 2.495692 1.784341 0.000000 30 O 5.913401 4.839856 2.556733 3.634150 0.000000 31 H 6.783250 5.799047 3.447965 4.484551 0.971164 32 O 7.148493 4.816063 3.126319 2.855443 2.516917 33 H 7.874730 5.265201 4.002688 3.432159 3.318938 34 O 7.070008 5.044881 4.220234 4.291254 2.649581 31 32 33 34 31 H 0.000000 32 O 2.836448 0.000000 33 H 3.526835 0.971869 0.000000 34 O 2.847626 2.603511 2.614769 0.000000 Stoichiometry C9H14N3O7P Framework group C1[X(C9H14N3O7P)] Deg. of freedom 96 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 3.315497 -1.250058 -0.062466 2 8 0 2.595867 0.093093 -0.539884 3 6 0 1.999476 1.016791 0.394888 4 6 0 1.074068 1.938179 -0.388687 5 8 0 0.052439 1.178367 -1.050013 6 6 0 -1.224125 1.432336 -0.487137 7 7 0 -1.922630 0.150434 -0.272893 8 6 0 -1.310989 -1.051683 -0.419793 9 6 0 -2.010639 -2.208210 -0.248445 10 6 0 -3.400962 -2.075764 0.066029 11 7 0 -4.013542 -0.913109 0.201290 12 6 0 -3.317164 0.252601 0.055375 13 8 0 -3.792293 1.376878 0.180791 14 7 0 -4.154722 -3.199422 0.277831 15 1 0 -3.847001 -4.074560 -0.120716 16 1 0 -5.154601 -3.047797 0.306694 17 1 0 -1.528231 -3.172428 -0.352352 18 1 0 -0.260544 -1.022696 -0.679596 19 6 0 -0.976014 2.222658 0.807752 20 6 0 0.343138 2.945074 0.514562 21 8 0 0.162448 4.125325 -0.259227 22 1 0 -0.438682 4.711420 0.226967 23 1 0 0.911443 3.162075 1.432266 24 1 0 -0.862255 1.532350 1.651464 25 1 0 -1.805248 2.895100 1.035042 26 1 0 -1.834475 2.007556 -1.188459 27 1 0 1.646375 2.465339 -1.158025 28 1 0 1.444551 0.462406 1.158614 29 1 0 2.795821 1.593533 0.878444 30 8 0 2.100827 -1.970215 0.724403 31 1 0 2.336542 -2.865236 1.018573 32 8 0 4.295996 -0.819436 1.162369 33 1 0 5.217935 -0.838040 0.855428 34 8 0 3.987397 -2.003435 -1.135714 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4049066 0.2054038 0.1449518 Standard basis: 6-31G(d) (6D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 332 symmetry adapted basis functions of A symmetry. 332 basis functions, 640 primitive gaussians, 332 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1849.9615951885 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 332 RedAO= T EigKep= 1.17D-03 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-13362/484748/Gau-9705.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999982 -0.003786 0.003531 0.002997 Ang= -0.69 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) = -1383.63498264 A.U. after 12 cycles NFock= 12 Conv=0.34D-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 0.000006159 0.000818536 0.000236663 2 8 -0.000110848 -0.000024908 -0.000282947 3 6 -0.000300875 0.000060733 -0.000286776 4 6 0.000069928 -0.000286189 0.000243794 5 8 0.000166426 -0.000054940 -0.000120730 6 6 0.000019082 0.000569949 -0.000054471 7 7 -0.000044881 -0.000539973 0.000388298 8 6 0.000042745 0.000040283 -0.000082762 9 6 0.000014263 0.000225079 0.000022303 10 6 0.000058474 -0.000456137 -0.000383870 11 7 0.000128539 0.000012464 0.000209455 12 6 -0.000365279 0.000338094 -0.000337498 13 8 0.000196339 -0.000033177 0.000140576 14 7 -0.000374701 0.000134293 0.000378059 15 1 0.000189957 0.000083236 -0.000139323 16 1 0.000102395 0.000000014 -0.000029057 17 1 -0.000035716 -0.000050415 0.000010650 18 1 0.000006650 0.000073526 -0.000031052 19 6 -0.000082152 -0.000052293 0.000329052 20 6 -0.000034155 0.000043147 -0.000054262 21 8 -0.000019014 -0.000059636 -0.000140433 22 1 -0.000036503 -0.000082036 0.000052041 23 1 -0.000017777 0.000090908 0.000107592 24 1 -0.000106908 0.000071615 -0.000186859 25 1 0.000080345 -0.000142272 -0.000172894 26 1 0.000069307 -0.000010218 0.000043339 27 1 0.000051863 0.000078280 -0.000101398 28 1 0.000123328 -0.000018045 -0.000017826 29 1 -0.000025204 -0.000005199 0.000053497 30 8 0.000354184 -0.000973225 0.000340736 31 1 0.000041713 0.000559904 -0.000225357 32 8 0.000049137 -0.000411286 -0.000021597 33 1 0.000002173 0.000099591 -0.000046745 34 8 -0.000218993 -0.000099702 0.000159804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000973225 RMS 0.000230111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000928640 RMS 0.000132028 Search for a local minimum. Step number 31 out of a maximum of 192 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 20 21 22 23 24 25 26 27 28 29 30 31 DE= 9.44D-06 DEPred=-1.89D-05 R=-5.00D-01 Trust test=-5.00D-01 RLast= 2.88D-01 DXMaxT set to 1.99D-01 ITU= -1 1 1 1 1 -1 1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00043 0.00158 0.00240 0.00420 0.00473 Eigenvalues --- 0.00553 0.00821 0.01253 0.01438 0.01568 Eigenvalues --- 0.01732 0.02009 0.02051 0.02315 0.02529 Eigenvalues --- 0.02635 0.02829 0.03034 0.03170 0.03635 Eigenvalues --- 0.04409 0.05281 0.05379 0.05596 0.05769 Eigenvalues --- 0.05867 0.06036 0.06335 0.06895 0.07000 Eigenvalues --- 0.07306 0.07650 0.08248 0.09183 0.11267 Eigenvalues --- 0.12083 0.13104 0.13614 0.14080 0.15003 Eigenvalues --- 0.15539 0.15951 0.16007 0.16038 0.16082 Eigenvalues --- 0.16214 0.16552 0.16638 0.17619 0.18582 Eigenvalues --- 0.21034 0.21624 0.22247 0.22768 0.23155 Eigenvalues --- 0.24358 0.24942 0.25093 0.25215 0.25517 Eigenvalues --- 0.27760 0.29556 0.30138 0.30882 0.31643 Eigenvalues --- 0.34018 0.34079 0.34094 0.34180 0.34272 Eigenvalues --- 0.34377 0.34596 0.35286 0.35782 0.36595 Eigenvalues --- 0.37469 0.39315 0.41036 0.42231 0.43487 Eigenvalues --- 0.43660 0.45235 0.45332 0.45729 0.46491 Eigenvalues --- 0.47627 0.48476 0.49482 0.51036 0.51591 Eigenvalues --- 0.52500 0.52975 0.56990 0.62962 0.75486 Eigenvalues --- 0.90011 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-8.22970782D-05. 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 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.46577 0.53423 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.06829337 RMS(Int)= 0.00189827 Iteration 2 RMS(Cart)= 0.00359758 RMS(Int)= 0.00000478 Iteration 3 RMS(Cart)= 0.00000952 RMS(Int)= 0.00000204 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01756 -0.00044 0.00056 -0.00060 -0.00004 3.01753 R2 3.05482 0.00054 0.00011 0.00007 0.00018 3.05500 R3 3.07453 -0.00013 -0.00016 0.00048 0.00032 3.07485 R4 2.78431 0.00012 0.00000 -0.00014 -0.00014 2.78417 R5 2.72717 -0.00019 -0.00037 -0.00024 -0.00061 2.72656 R6 2.87793 0.00007 0.00043 0.00004 0.00047 2.87840 R7 2.06885 0.00009 0.00016 0.00001 0.00016 2.06901 R8 2.07063 -0.00002 0.00015 0.00002 0.00018 2.07080 R9 2.71121 -0.00020 -0.00027 -0.00034 -0.00061 2.71060 R10 2.90548 -0.00006 -0.00024 0.00028 0.00005 2.90553 R11 2.06777 -0.00000 -0.00003 0.00005 0.00002 2.06779 R12 2.67978 -0.00020 -0.00001 -0.00035 -0.00036 2.67942 R13 2.78828 0.00009 -0.00024 -0.00009 -0.00032 2.78796 R14 2.90484 -0.00019 -0.00045 -0.00048 -0.00094 2.90389 R15 2.06600 0.00001 -0.00000 0.00008 0.00008 2.06607 R16 2.56389 0.00004 0.00035 0.00001 0.00037 2.56425 R17 2.71419 -0.00031 -0.00078 -0.00018 -0.00096 2.71323 R18 2.57476 -0.00001 -0.00033 0.00003 -0.00030 2.57446 R19 2.04560 0.00007 0.00039 0.00009 0.00047 2.04607 R20 2.70530 0.00014 0.00066 0.00005 0.00071 2.70601 R21 2.04687 0.00001 0.00004 0.00001 0.00005 2.04692 R22 2.49653 0.00019 0.00046 0.00008 0.00054 2.49707 R23 2.58804 -0.00028 -0.00192 -0.00019 -0.00211 2.58594 R24 2.58078 0.00003 -0.00013 0.00001 -0.00012 2.58067 R25 2.31865 0.00020 0.00031 0.00001 0.00032 2.31897 R26 1.90797 -0.00004 -0.00047 -0.00011 -0.00058 1.90739 R27 1.91188 0.00000 -0.00039 -0.00011 -0.00050 1.91138 R28 2.89567 0.00000 -0.00027 0.00011 -0.00016 2.89551 R29 2.07123 0.00006 0.00013 0.00008 0.00021 2.07143 R30 2.06272 -0.00007 -0.00005 -0.00008 -0.00013 2.06259 R31 2.68872 -0.00012 -0.00002 -0.00029 -0.00031 2.68841 R32 2.08062 -0.00001 -0.00002 0.00001 -0.00001 2.08062 R33 1.83337 0.00002 0.00001 0.00002 0.00003 1.83341 R34 1.83523 0.00002 0.00014 -0.00001 0.00013 1.83536 R35 1.83657 0.00010 0.00013 0.00002 0.00015 1.83672 A1 1.75343 0.00027 0.00074 -0.00088 -0.00014 1.75330 A2 1.84839 0.00019 0.00154 0.00147 0.00301 1.85141 A3 2.00184 -0.00027 -0.00228 -0.00084 -0.00312 1.99872 A4 1.77654 -0.00050 -0.00164 -0.00196 -0.00360 1.77294 A5 2.05944 0.00004 0.00179 0.00194 0.00373 2.06317 A6 1.99203 0.00027 0.00004 0.00011 0.00015 1.99218 A7 2.13052 -0.00029 -0.00175 0.00043 -0.00132 2.12920 A8 1.88082 0.00006 0.00052 0.00021 0.00073 1.88156 A9 1.91475 -0.00003 -0.00300 -0.00035 -0.00335 1.91140 A10 1.89906 0.00003 0.00239 0.00023 0.00262 1.90168 A11 1.93616 0.00001 0.00166 0.00024 0.00190 1.93806 A12 1.92862 -0.00009 -0.00147 -0.00034 -0.00181 1.92681 A13 1.90399 0.00000 -0.00010 0.00001 -0.00009 1.90390 A14 1.92778 0.00005 0.00114 -0.00029 0.00084 1.92863 A15 1.96364 0.00004 -0.00085 -0.00020 -0.00105 1.96259 A16 1.91284 -0.00008 -0.00003 0.00010 0.00007 1.91291 A17 1.85365 -0.00003 -0.00098 0.00004 -0.00094 1.85271 A18 1.87915 -0.00001 -0.00026 0.00052 0.00026 1.87941 A19 1.92430 0.00004 0.00100 -0.00014 0.00086 1.92517 A20 1.94251 0.00003 -0.00061 -0.00024 -0.00086 1.94165 A21 1.90519 -0.00009 -0.00036 -0.00040 -0.00075 1.90444 A22 1.85578 0.00005 -0.00057 -0.00055 -0.00113 1.85465 A23 1.92002 0.00007 0.00041 0.00077 0.00118 1.92120 A24 1.98316 0.00007 0.00067 0.00029 0.00096 1.98412 A25 1.86081 -0.00006 0.00014 0.00017 0.00032 1.86113 A26 1.93904 -0.00003 -0.00028 -0.00026 -0.00053 1.93850 A27 2.14199 -0.00014 -0.00068 -0.00022 -0.00089 2.14110 A28 2.01643 0.00005 0.00072 0.00005 0.00076 2.01719 A29 2.12408 0.00009 0.00006 0.00020 0.00026 2.12433 A30 2.10246 -0.00004 0.00015 -0.00013 0.00002 2.10249 A31 2.02609 -0.00000 -0.00082 -0.00002 -0.00084 2.02526 A32 2.15462 0.00004 0.00066 0.00015 0.00081 2.15543 A33 2.03510 0.00003 -0.00017 -0.00004 -0.00021 2.03488 A34 2.11163 0.00003 0.00031 0.00001 0.00031 2.11194 A35 2.13645 -0.00006 -0.00014 0.00003 -0.00011 2.13633 A36 2.15824 -0.00011 -0.00023 0.00010 -0.00013 2.15811 A37 2.08585 0.00010 0.00016 0.00003 0.00019 2.08604 A38 2.03871 0.00001 0.00010 -0.00012 -0.00002 2.03869 A39 2.09881 -0.00002 -0.00000 -0.00011 -0.00012 2.09869 A40 2.04743 0.00006 0.00016 -0.00002 0.00014 2.04757 A41 2.05389 0.00008 0.00007 0.00005 0.00012 2.05401 A42 2.18187 -0.00014 -0.00023 -0.00003 -0.00026 2.18161 A43 2.07415 0.00004 0.00395 0.00123 0.00519 2.07934 A44 2.01018 0.00007 0.00395 0.00119 0.00515 2.01534 A45 2.02904 0.00005 0.00431 0.00166 0.00599 2.03503 A46 1.79278 -0.00008 -0.00163 -0.00095 -0.00259 1.79020 A47 1.91919 0.00002 -0.00052 -0.00031 -0.00083 1.91836 A48 1.94929 -0.00002 0.00086 0.00030 0.00116 1.95045 A49 1.93357 -0.00002 -0.00090 -0.00042 -0.00131 1.93225 A50 1.98604 0.00010 0.00205 0.00071 0.00276 1.98880 A51 1.88237 -0.00001 0.00001 0.00058 0.00059 1.88296 A52 1.78536 -0.00003 -0.00144 -0.00063 -0.00206 1.78330 A53 1.85888 0.00001 -0.00010 0.00003 -0.00007 1.85881 A54 1.95341 0.00000 0.00071 0.00011 0.00082 1.95423 A55 1.96688 -0.00004 -0.00055 -0.00017 -0.00072 1.96616 A56 1.95821 0.00004 0.00123 0.00031 0.00154 1.95975 A57 1.93409 0.00001 0.00001 0.00027 0.00028 1.93437 A58 1.88312 0.00003 0.00012 0.00019 0.00031 1.88342 A59 1.95587 -0.00093 -0.00287 0.00059 -0.00228 1.95360 A60 1.90589 0.00009 0.00025 0.00087 0.00112 1.90701 D1 1.01862 -0.00018 -0.01648 -0.00553 -0.02202 0.99660 D2 -0.82417 0.00022 -0.01540 -0.00353 -0.01892 -0.84309 D3 -3.03724 -0.00009 -0.01506 -0.00425 -0.01930 -3.05654 D4 3.04279 0.00011 0.02483 0.02754 0.05236 3.09515 D5 -1.34046 0.00024 0.02623 0.02832 0.05455 -1.28591 D6 0.85400 0.00021 0.02609 0.02813 0.05422 0.90823 D7 -1.86006 0.00007 0.00609 0.00946 0.01555 -1.84451 D8 2.59718 -0.00010 0.00542 0.01067 0.01608 2.61327 D9 0.35893 0.00005 0.00435 0.00959 0.01394 0.37288 D10 -2.85720 -0.00004 -0.07474 -0.00648 -0.08122 -2.93842 D11 -0.74741 0.00000 -0.07417 -0.00627 -0.08044 -0.82785 D12 1.33433 0.00001 -0.07463 -0.00632 -0.08096 1.25338 D13 1.04236 -0.00006 -0.01300 -0.00449 -0.01750 1.02486 D14 3.11038 -0.00004 -0.01403 -0.00477 -0.01879 3.09159 D15 -1.02524 -0.00003 -0.01335 -0.00502 -0.01837 -1.04361 D16 -1.05396 -0.00008 -0.01064 -0.00434 -0.01498 -1.06895 D17 1.01406 -0.00006 -0.01167 -0.00461 -0.01628 0.99778 D18 -3.12157 -0.00004 -0.01099 -0.00486 -0.01585 -3.13742 D19 3.11520 -0.00004 -0.01064 -0.00428 -0.01492 3.10028 D20 -1.09996 -0.00001 -0.01166 -0.00456 -0.01622 -1.11618 D21 1.04760 0.00000 -0.01099 -0.00481 -0.01579 1.03181 D22 1.95130 0.00006 -0.00464 0.00378 -0.00086 1.95044 D23 -0.18268 0.00001 -0.00365 0.00416 0.00051 -0.18217 D24 -2.24383 -0.00002 -0.00418 0.00405 -0.00013 -2.24397 D25 -1.63501 -0.00003 0.00662 0.00014 0.00676 -1.62826 D26 2.58081 0.00003 0.00793 0.00060 0.00853 2.58934 D27 0.46459 0.00000 0.00757 0.00019 0.00775 0.47234 D28 0.47604 0.00004 0.00688 -0.00031 0.00656 0.48261 D29 -1.59132 0.00009 0.00819 0.00015 0.00834 -1.58298 D30 2.57564 0.00007 0.00782 -0.00027 0.00756 2.58320 D31 2.50704 0.00003 0.00653 0.00026 0.00679 2.51383 D32 0.43968 0.00008 0.00784 0.00072 0.00856 0.44824 D33 -1.67654 0.00006 0.00748 0.00030 0.00778 -1.66876 D34 -2.33828 -0.00013 -0.00141 -0.00613 -0.00755 -2.34582 D35 -0.19240 -0.00007 -0.00116 -0.00634 -0.00750 -0.19991 D36 1.90880 -0.00004 -0.00161 -0.00655 -0.00816 1.90063 D37 0.15669 0.00007 0.00291 0.00074 0.00365 0.16034 D38 -2.94557 0.00003 -0.00018 -0.00005 -0.00024 -2.94580 D39 -1.91118 0.00002 0.00346 0.00153 0.00499 -1.90619 D40 1.26975 -0.00001 0.00036 0.00074 0.00110 1.27085 D41 2.23008 0.00007 0.00328 0.00154 0.00483 2.23491 D42 -0.87217 0.00003 0.00019 0.00075 0.00094 -0.87123 D43 0.48448 0.00008 0.00543 0.00584 0.01127 0.49575 D44 -1.57450 0.00013 0.00755 0.00697 0.01452 -1.55998 D45 2.61956 0.00014 0.00733 0.00625 0.01358 2.63314 D46 2.58054 0.00004 0.00499 0.00514 0.01013 2.59067 D47 0.52156 0.00009 0.00712 0.00627 0.01339 0.53495 D48 -1.56756 0.00010 0.00689 0.00556 0.01245 -1.55512 D49 -1.60439 -0.00002 0.00544 0.00539 0.01083 -1.59356 D50 2.61982 0.00003 0.00757 0.00651 0.01408 2.63390 D51 0.53070 0.00004 0.00734 0.00580 0.01314 0.54384 D52 -3.10791 -0.00003 -0.00217 -0.00064 -0.00281 -3.11072 D53 0.02890 -0.00001 -0.00364 -0.00050 -0.00413 0.02477 D54 -0.00804 0.00001 0.00112 0.00020 0.00132 -0.00672 D55 3.12878 0.00002 -0.00034 0.00034 -0.00000 3.12877 D56 3.09072 0.00002 0.00118 0.00034 0.00152 3.09223 D57 -0.04859 -0.00005 0.00065 -0.00033 0.00032 -0.04827 D58 -0.01198 -0.00002 -0.00186 -0.00044 -0.00230 -0.01428 D59 3.13190 -0.00009 -0.00239 -0.00110 -0.00349 3.12840 D60 0.01734 -0.00000 0.00002 0.00021 0.00023 0.01757 D61 -3.12910 -0.00002 -0.00153 -0.00045 -0.00198 -3.13108 D62 -3.11911 -0.00001 0.00160 0.00006 0.00166 -3.11745 D63 0.01763 -0.00003 0.00005 -0.00060 -0.00054 0.01708 D64 -0.00756 -0.00001 -0.00043 -0.00042 -0.00085 -0.00841 D65 -3.11826 -0.00001 -0.00187 -0.00058 -0.00245 -3.12071 D66 3.13896 0.00001 0.00114 0.00025 0.00139 3.14035 D67 0.02826 0.00001 -0.00030 0.00008 -0.00021 0.02805 D68 -0.01263 0.00001 -0.00035 0.00018 -0.00017 -0.01279 D69 3.09885 0.00001 0.00105 0.00035 0.00140 3.10024 D70 -0.40552 0.00019 0.01742 0.00526 0.02267 -0.38285 D71 -2.93224 -0.00008 -0.00461 -0.00190 -0.00651 -2.93875 D72 2.76488 0.00020 0.01608 0.00510 0.02118 2.78606 D73 0.23816 -0.00008 -0.00594 -0.00206 -0.00800 0.23016 D74 0.02174 0.00000 0.00144 0.00024 0.00168 0.02342 D75 -3.12233 0.00008 0.00201 0.00095 0.00297 -3.11936 D76 -0.57133 -0.00006 -0.00728 -0.00318 -0.01045 -0.58179 D77 1.41788 -0.00007 -0.00843 -0.00356 -0.01199 1.40590 D78 -2.66760 -0.00006 -0.00786 -0.00308 -0.01094 -2.67854 D79 1.47746 -0.00008 -0.00917 -0.00424 -0.01341 1.46405 D80 -2.81650 -0.00010 -0.01031 -0.00463 -0.01494 -2.83144 D81 -0.61880 -0.00009 -0.00975 -0.00415 -0.01390 -0.63269 D82 -2.68140 -0.00003 -0.00835 -0.00329 -0.01164 -2.69303 D83 -0.69218 -0.00005 -0.00949 -0.00367 -0.01317 -0.70535 D84 1.50552 -0.00004 -0.00893 -0.00319 -0.01212 1.49340 D85 2.95928 -0.00008 -0.01323 0.00120 -0.01203 2.94725 D86 1.01525 -0.00003 -0.01121 0.00201 -0.00919 1.00606 D87 -1.19539 -0.00006 -0.01243 0.00151 -0.01091 -1.20631 Item Value Threshold Converged? Maximum Force 0.000929 0.000450 NO RMS Force 0.000132 0.000300 YES Maximum Displacement 0.359436 0.001800 NO RMS Displacement 0.069692 0.001200 NO Predicted change in Energy=-4.263574D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.173332 0.038549 -0.069706 2 8 0 0.162766 0.159765 1.522457 3 6 0 1.381322 0.210567 2.293370 4 6 0 1.012290 0.031080 3.760234 5 8 0 0.334330 -1.217316 3.958589 6 6 0 1.128299 -2.119335 4.711169 7 7 0 1.091402 -3.447055 4.069005 8 6 0 0.540703 -3.654411 2.846291 9 6 0 0.498986 -4.906446 2.310888 10 6 0 1.039063 -5.964050 3.111073 11 7 0 1.568860 -5.779692 4.307485 12 6 0 1.638568 -4.525415 4.843090 13 8 0 2.131124 -4.252041 5.933296 14 7 0 1.050201 -7.241807 2.621397 15 1 0 0.406004 -7.491799 1.885669 16 1 0 1.271109 -7.963687 3.294550 17 1 0 0.070207 -5.080489 1.331527 18 1 0 0.144861 -2.778153 2.348498 19 6 0 2.534842 -1.503844 4.775791 20 6 0 2.246657 -0.002241 4.676345 21 8 0 1.843279 0.561711 5.918586 22 1 0 2.545750 0.391391 6.565741 23 1 0 3.092483 0.557791 4.248354 24 1 0 3.129995 -1.841875 3.919587 25 1 0 3.062113 -1.794466 5.686196 26 1 0 0.707540 -2.244182 5.712529 27 1 0 0.332335 0.831157 4.068250 28 1 0 2.059111 -0.581506 1.958742 29 1 0 1.861514 1.183014 2.136562 30 8 0 1.030164 -1.319786 -0.254867 31 1 0 1.105199 -1.576958 -1.188423 32 8 0 1.223747 1.162276 -0.600227 33 1 0 0.730505 1.904545 -0.988082 34 8 0 -1.157456 0.113567 -0.697435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.596806 0.000000 3 C 2.659504 1.442833 0.000000 4 C 3.920759 2.397060 1.523184 0.000000 5 O 4.222591 2.803663 2.430638 1.434388 0.000000 6 C 5.331528 4.036636 3.367227 2.354149 1.417886 7 N 5.488280 4.511809 4.076167 3.492710 2.357347 8 C 4.719741 4.055035 3.993797 3.826294 2.686862 9 C 5.497841 5.138205 5.192557 5.171387 4.043724 10 C 6.848214 6.386916 6.237922 6.030233 4.873029 11 N 7.413449 6.708996 6.322581 5.862962 4.739311 12 C 6.863837 5.929208 5.384866 4.725087 3.664273 13 O 7.634012 6.541709 5.807421 4.931441 4.041966 14 N 7.811179 7.535149 7.466935 7.361607 6.212490 15 H 7.783558 7.664041 7.774568 7.776586 6.608424 16 H 8.749806 8.388039 8.236075 8.012499 6.843392 17 H 5.308356 5.244548 5.535291 5.737097 4.679244 18 H 3.712456 3.051888 3.234860 3.261475 2.250444 19 C 5.606652 4.356434 3.229896 2.388621 2.364778 20 C 5.179319 3.783630 2.544143 1.537541 2.376674 21 O 6.238755 4.723519 3.671362 2.372888 3.046876 22 H 7.055638 5.582739 4.431901 3.217483 3.778302 23 H 5.238006 4.021465 2.621183 2.200656 3.292777 24 H 5.309643 4.307811 3.148802 2.831612 2.864845 25 H 6.695925 5.437091 4.284447 3.353166 3.280020 26 H 6.239430 4.861321 4.262679 3.013494 2.066409 27 H 4.216182 2.638291 2.153069 1.094229 2.051407 28 H 2.838174 2.082294 1.094875 2.171743 2.716342 29 H 3.004560 2.076033 1.095822 2.164358 3.378411 30 O 1.616638 2.469884 2.993126 4.236295 4.271756 31 H 2.174802 3.354587 3.923566 5.204193 5.216830 32 O 1.627141 2.576140 3.050161 4.509760 5.218843 33 H 2.153091 3.109565 3.749807 5.112316 5.862809 34 O 1.473319 2.583223 3.924248 4.958368 5.067073 6 7 8 9 10 6 C 0.000000 7 N 1.475323 0.000000 8 C 2.485860 1.356943 0.000000 9 C 3.731672 2.360456 1.362347 0.000000 10 C 4.165346 2.693628 2.377584 1.431959 0.000000 11 N 3.708810 2.392913 2.776511 2.427672 1.321391 12 C 2.463128 1.435778 2.439500 2.802835 2.330013 13 O 2.654748 2.281360 3.523662 4.026656 3.476854 14 N 5.532899 4.061700 3.630368 2.419538 1.368418 15 H 6.112981 4.647223 3.958092 2.621738 2.058251 16 H 6.015285 4.586069 4.393664 3.303102 2.021400 17 H 4.616274 3.347347 2.132974 1.083185 2.210463 18 H 2.642614 2.074491 1.082736 2.157881 3.395741 19 C 1.536675 2.521733 3.510626 4.668850 4.990198 20 C 2.394582 3.683778 4.426931 5.718476 6.281045 21 O 3.026063 4.478446 5.376931 6.687552 7.149437 22 H 3.428170 4.804424 5.850046 7.096485 7.388942 23 H 3.352494 4.480545 5.120547 6.351212 6.931403 24 H 2.170340 2.598998 3.337916 4.347611 4.692336 25 H 2.189944 3.038102 4.228708 5.258018 5.301833 26 H 1.093319 2.072541 3.198734 4.324617 4.551362 27 H 3.122868 4.345030 4.653699 6.003014 6.898585 28 H 3.287428 3.687959 3.540628 4.611193 5.598227 29 H 4.251084 5.075919 5.064478 6.242467 7.259933 30 O 5.030947 4.819222 3.912445 4.441777 5.735749 31 H 5.924517 5.580144 4.573115 4.868076 6.143013 32 O 6.244118 6.562406 5.962005 6.769731 8.036938 33 H 6.987941 7.371838 6.755770 7.571420 8.877672 34 O 6.282000 6.360373 5.444208 6.082297 7.501123 11 12 13 14 15 11 N 0.000000 12 C 1.365629 0.000000 13 O 2.300678 1.227148 0.000000 14 N 2.291217 3.558213 4.590835 0.000000 15 H 3.185708 4.366347 5.464005 1.009347 0.000000 16 H 2.425804 3.788762 4.634535 1.011457 1.719310 17 H 3.404581 3.885736 5.109793 2.701009 2.496848 18 H 3.856766 3.392208 4.355268 4.562710 4.743508 19 C 4.408550 3.152417 3.009218 6.306329 6.981430 20 C 5.828757 4.566911 4.433291 7.620080 8.201790 21 O 6.548615 5.203600 4.822373 8.508544 9.120812 22 H 6.643516 5.288241 4.704611 8.721251 9.414153 23 H 6.518329 5.320391 5.186301 8.225061 8.808822 24 H 4.253706 3.206026 3.295705 5.930439 6.593830 25 H 4.473554 3.193023 2.639598 6.566149 7.345647 26 H 3.900750 2.612807 2.471199 5.886320 6.501790 27 H 6.729751 5.567718 5.705518 8.232949 8.604689 28 H 5.725214 4.904156 5.410646 6.768798 7.105650 29 H 7.299166 6.321484 6.635337 8.477671 8.799650 30 O 6.402813 6.052717 6.935675 6.583588 6.562410 31 H 6.934188 6.734763 7.676423 6.827025 6.702557 32 O 8.508564 7.883629 8.533761 9.002088 9.041095 33 H 9.369812 8.727631 9.368605 9.838003 9.831329 34 O 8.198325 7.748246 8.593013 8.365998 8.182813 16 17 18 19 20 16 H 0.000000 17 H 3.688963 0.000000 18 H 5.390103 2.518047 0.000000 19 C 6.746901 5.543444 3.636980 0.000000 20 C 8.139144 6.458587 4.188329 1.532237 0.000000 21 O 8.938420 7.484606 5.175407 2.459829 1.422645 22 H 9.062711 7.966605 5.796155 2.606906 1.953003 23 H 8.765998 7.030806 4.840088 2.199884 1.101014 24 H 6.428274 5.152570 3.500852 1.096155 2.176515 25 H 6.854703 6.221945 4.540730 1.091474 2.212880 26 H 6.235139 5.257758 3.452309 2.182800 2.910131 27 H 8.878579 6.519657 4.002475 3.286926 2.174618 28 H 7.543336 4.958829 2.939646 3.002131 2.784975 29 H 9.238596 6.564171 4.322344 3.825977 2.829074 30 O 7.536434 4.192977 3.112573 5.254089 5.247154 31 H 7.804798 4.438027 3.856803 6.133602 6.178848 32 O 9.922435 6.635846 5.038448 6.142372 5.499514 33 H 10.771035 7.389674 5.779568 6.935054 6.166059 34 O 9.331447 5.709822 4.397247 6.797447 6.362304 21 22 23 24 25 21 O 0.000000 22 H 0.970198 0.000000 23 H 2.085713 2.386816 0.000000 24 H 3.380660 3.511546 2.422373 0.000000 25 H 2.662918 2.412095 2.757068 1.768549 0.000000 26 H 3.034040 3.324640 3.960153 3.040523 2.397280 27 H 2.404017 3.366016 2.779494 3.872222 4.118657 28 H 4.127214 4.733687 2.758293 2.565197 4.046134 29 H 3.832760 4.551096 2.523064 3.733386 4.786097 30 O 6.504822 7.193457 5.296929 4.701907 6.296855 31 H 7.458434 8.128754 6.169684 5.501068 7.151029 32 O 6.575669 7.327555 5.231283 5.752166 7.186169 33 H 7.123449 7.914859 5.900250 6.624079 7.979039 34 O 7.278528 8.157490 6.536065 6.597187 7.886451 26 27 28 29 30 26 H 0.000000 27 H 3.507441 0.000000 28 H 4.322286 3.070406 0.000000 29 H 5.085752 2.488697 1.784431 0.000000 30 O 6.047183 4.878817 2.550265 3.560068 0.000000 31 H 6.944528 5.833433 3.435916 4.386911 0.971233 32 O 7.191754 4.764340 3.207324 2.810194 2.513440 33 H 7.881032 5.184322 4.077918 3.400469 3.320197 34 O 7.079889 5.044419 4.229031 4.276616 2.652555 31 32 33 34 31 H 0.000000 32 O 2.804181 0.000000 33 H 3.507335 0.971948 0.000000 34 O 2.866802 2.603722 2.618488 0.000000 Stoichiometry C9H14N3O7P Framework group C1[X(C9H14N3O7P)] Deg. of freedom 96 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 3.357838 -1.238677 -0.060565 2 8 0 2.553804 0.051855 -0.548257 3 6 0 1.983767 0.994663 0.383376 4 6 0 1.058112 1.918919 -0.397011 5 8 0 0.029856 1.163595 -1.052484 6 6 0 -1.241864 1.424067 -0.482148 7 7 0 -1.948632 0.146012 -0.273256 8 6 0 -1.344207 -1.059079 -0.427270 9 6 0 -2.049524 -2.212236 -0.257722 10 6 0 -3.438252 -2.072980 0.062513 11 7 0 -4.043415 -0.907022 0.205320 12 6 0 -3.340382 0.254976 0.062326 13 8 0 -3.807772 1.381543 0.197556 14 7 0 -4.197914 -3.192111 0.269945 15 1 0 -3.891188 -4.072811 -0.116148 16 1 0 -5.196840 -3.038501 0.309884 17 1 0 -1.573603 -3.178881 -0.369013 18 1 0 -0.294730 -1.034010 -0.692384 19 6 0 -0.979873 2.203816 0.815821 20 6 0 0.335188 2.928265 0.509980 21 8 0 0.144745 4.105079 -0.266396 22 1 0 -0.460808 4.687712 0.218505 23 1 0 0.911736 3.149581 1.421487 24 1 0 -0.852709 1.505884 1.651450 25 1 0 -1.807449 2.872162 1.060249 26 1 0 -1.851593 2.009155 -1.175868 27 1 0 1.628862 2.443356 -1.169375 28 1 0 1.434923 0.453893 1.161251 29 1 0 2.792864 1.568634 0.848934 30 8 0 2.239492 -1.948119 0.866536 31 1 0 2.550231 -2.795331 1.225657 32 8 0 4.420506 -0.713025 1.053892 33 1 0 5.312808 -0.707449 0.668603 34 8 0 3.964602 -2.027658 -1.146849 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4086067 0.2011479 0.1433474 Standard basis: 6-31G(d) (6D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 332 symmetry adapted basis functions of A symmetry. 332 basis functions, 640 primitive gaussians, 332 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1845.9749394543 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 332 RedAO= T EigKep= 1.17D-03 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-13362/484748/Gau-9705.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999993 0.002469 -0.002302 -0.001657 Ang= 0.43 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) = -1383.63501394 A.U. after 12 cycles NFock= 12 Conv=0.36D-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 0.000192796 0.000312069 -0.000030557 2 8 -0.000112104 0.000041157 0.000060893 3 6 -0.000118516 0.000038934 -0.000144420 4 6 0.000015208 -0.000080094 0.000103006 5 8 0.000001070 -0.000030986 -0.000099631 6 6 0.000061682 0.000182393 -0.000027512 7 7 -0.000048769 -0.000155663 0.000242745 8 6 0.000054284 -0.000087334 -0.000113479 9 6 -0.000032270 0.000151389 -0.000002891 10 6 0.000024808 -0.000341950 -0.000190325 11 7 0.000045445 0.000027762 0.000109665 12 6 -0.000136984 0.000127172 -0.000199309 13 8 0.000076313 -0.000019212 0.000085250 14 7 -0.000118529 0.000180240 0.000162051 15 1 0.000078747 0.000031725 -0.000028948 16 1 0.000012242 0.000002989 -0.000013946 17 1 -0.000006731 -0.000021158 0.000005429 18 1 0.000028473 0.000069844 -0.000028866 19 6 -0.000026555 0.000017870 0.000163559 20 6 -0.000004085 -0.000033483 -0.000091722 21 8 -0.000022731 0.000008500 -0.000032965 22 1 -0.000018801 -0.000048903 0.000017903 23 1 -0.000009279 0.000042888 0.000054453 24 1 -0.000047766 0.000030326 -0.000076465 25 1 0.000049518 -0.000062589 -0.000077741 26 1 0.000035435 0.000001741 0.000016882 27 1 0.000015232 0.000026976 -0.000035708 28 1 0.000041165 -0.000018689 -0.000016942 29 1 -0.000001099 0.000008704 0.000024015 30 8 0.000130832 -0.000454190 0.000168882 31 1 -0.000028175 0.000268591 -0.000085638 32 8 0.000015578 -0.000183834 0.000048505 33 1 -0.000016789 0.000017559 -0.000065525 34 8 -0.000129646 -0.000050743 0.000099356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000454190 RMS 0.000108993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000463986 RMS 0.000071193 Search for a local minimum. Step number 32 out of a maximum of 192 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 20 21 22 23 24 25 26 27 28 29 30 31 32 DE= -3.13D-05 DEPred=-4.26D-05 R= 7.34D-01 TightC=F SS= 1.41D+00 RLast= 1.95D-01 DXNew= 3.3503D-01 5.8492D-01 Trust test= 7.34D-01 RLast= 1.95D-01 DXMaxT set to 3.35D-01 ITU= 1 -1 1 1 1 1 -1 1 -1 1 1 -1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00036 0.00113 0.00241 0.00329 0.00461 Eigenvalues --- 0.00568 0.00679 0.01254 0.01511 0.01567 Eigenvalues --- 0.01734 0.02008 0.02054 0.02317 0.02523 Eigenvalues --- 0.02615 0.02801 0.03015 0.03162 0.03652 Eigenvalues --- 0.04430 0.05305 0.05430 0.05600 0.05760 Eigenvalues --- 0.05856 0.06068 0.06379 0.06870 0.07037 Eigenvalues --- 0.07361 0.07630 0.08259 0.09190 0.11272 Eigenvalues --- 0.12060 0.13017 0.13506 0.14076 0.15105 Eigenvalues --- 0.15451 0.15836 0.15993 0.16019 0.16041 Eigenvalues --- 0.16198 0.16525 0.16879 0.17304 0.18520 Eigenvalues --- 0.20957 0.21751 0.22065 0.22615 0.22949 Eigenvalues --- 0.24186 0.24861 0.25104 0.25374 0.25788 Eigenvalues --- 0.27703 0.29686 0.30089 0.31010 0.31820 Eigenvalues --- 0.34016 0.34078 0.34095 0.34180 0.34268 Eigenvalues --- 0.34379 0.34596 0.35321 0.35782 0.36676 Eigenvalues --- 0.37241 0.39333 0.41148 0.42213 0.43341 Eigenvalues --- 0.43803 0.45230 0.45309 0.45715 0.46044 Eigenvalues --- 0.47608 0.48383 0.49420 0.51251 0.51972 Eigenvalues --- 0.52965 0.54454 0.57141 0.63021 0.75551 Eigenvalues --- 0.90240 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.04255689D-04. 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=T Rises=F RFO-DIIS coefs: 0.17218 0.69433 -1.04450 -1.68138 1.18380 RFO-DIIS coefs: 1.67557 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.08750956 RMS(Int)= 0.00270490 Iteration 2 RMS(Cart)= 0.00541366 RMS(Int)= 0.00004504 Iteration 3 RMS(Cart)= 0.00002148 RMS(Int)= 0.00004446 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01753 -0.00013 0.00049 0.00038 0.00087 3.01839 R2 3.05500 0.00020 0.00029 -0.00025 0.00004 3.05504 R3 3.07485 -0.00011 -0.00024 -0.00005 -0.00029 3.07456 R4 2.78417 0.00007 -0.00002 0.00001 -0.00002 2.78415 R5 2.72656 -0.00015 -0.00076 0.00023 -0.00053 2.72603 R6 2.87840 -0.00007 0.00018 0.00011 0.00029 2.87869 R7 2.06901 0.00004 0.00017 -0.00004 0.00014 2.06915 R8 2.07080 0.00000 0.00023 0.00001 0.00024 2.07104 R9 2.71060 -0.00010 -0.00009 0.00005 -0.00005 2.71055 R10 2.90553 -0.00003 0.00035 -0.00002 0.00038 2.90591 R11 2.06779 0.00000 0.00010 -0.00001 0.00008 2.06788 R12 2.67942 -0.00007 0.00031 0.00023 0.00048 2.67990 R13 2.78796 0.00002 -0.00108 -0.00032 -0.00140 2.78656 R14 2.90389 -0.00007 -0.00131 0.00004 -0.00130 2.90259 R15 2.06607 0.00000 0.00010 0.00002 0.00012 2.06619 R16 2.56425 0.00008 0.00054 0.00003 0.00057 2.56482 R17 2.71323 -0.00013 -0.00096 0.00018 -0.00078 2.71244 R18 2.57446 -0.00005 -0.00049 -0.00000 -0.00049 2.57397 R19 2.04607 0.00006 0.00039 0.00015 0.00054 2.04661 R20 2.70601 0.00008 0.00089 0.00009 0.00099 2.70700 R21 2.04692 0.00000 0.00007 0.00001 0.00008 2.04700 R22 2.49707 0.00010 0.00063 -0.00005 0.00057 2.49764 R23 2.58594 -0.00024 -0.00295 0.00011 -0.00284 2.58310 R24 2.58067 0.00001 -0.00015 -0.00005 -0.00021 2.58046 R25 2.31897 0.00010 0.00034 -0.00003 0.00031 2.31928 R26 1.90739 -0.00004 -0.00076 0.00007 -0.00069 1.90670 R27 1.91138 -0.00001 -0.00064 0.00007 -0.00057 1.91081 R28 2.89551 -0.00000 -0.00042 -0.00013 -0.00052 2.89498 R29 2.07143 0.00002 0.00023 0.00002 0.00025 2.07168 R30 2.06259 -0.00002 -0.00003 -0.00000 -0.00003 2.06255 R31 2.68841 -0.00002 -0.00012 0.00029 0.00017 2.68858 R32 2.08062 -0.00001 -0.00007 -0.00000 -0.00007 2.08055 R33 1.83341 0.00001 0.00006 -0.00001 0.00005 1.83346 R34 1.83536 0.00001 0.00007 0.00011 0.00018 1.83554 R35 1.83672 0.00005 0.00013 0.00003 0.00016 1.83688 A1 1.75330 0.00007 0.00259 -0.00031 0.00229 1.75558 A2 1.85141 0.00014 0.00146 0.00008 0.00154 1.85294 A3 1.99872 -0.00017 -0.00323 0.00013 -0.00310 1.99562 A4 1.77294 -0.00015 -0.00254 0.00012 -0.00242 1.77052 A5 2.06317 -0.00001 0.00168 0.00013 0.00181 2.06498 A6 1.99218 0.00012 0.00038 -0.00016 0.00021 1.99240 A7 2.12920 -0.00020 -0.00187 -0.00004 -0.00191 2.12729 A8 1.88156 -0.00015 0.00087 0.00043 0.00131 1.88286 A9 1.91140 0.00004 -0.00387 0.00018 -0.00370 1.90770 A10 1.90168 0.00007 0.00314 -0.00023 0.00291 1.90459 A11 1.93806 -0.00004 0.00196 -0.00002 0.00193 1.93999 A12 1.92681 0.00010 -0.00225 -0.00023 -0.00249 1.92432 A13 1.90390 -0.00001 0.00018 -0.00012 0.00005 1.90396 A14 1.92863 -0.00014 0.00044 -0.00007 0.00040 1.92903 A15 1.96259 0.00008 -0.00104 -0.00002 -0.00100 1.96159 A16 1.91291 0.00001 -0.00016 0.00014 -0.00005 1.91286 A17 1.85271 0.00004 -0.00024 0.00018 -0.00016 1.85255 A18 1.87941 0.00003 0.00079 -0.00011 0.00071 1.88012 A19 1.92517 -0.00002 0.00030 -0.00012 0.00018 1.92534 A20 1.94165 -0.00003 -0.00109 -0.00010 -0.00158 1.94007 A21 1.90444 -0.00007 -0.00112 -0.00019 -0.00122 1.90322 A22 1.85465 0.00004 -0.00158 -0.00006 -0.00186 1.85280 A23 1.92120 0.00001 0.00167 0.00003 0.00176 1.92296 A24 1.98412 0.00000 0.00183 0.00015 0.00206 1.98618 A25 1.86113 0.00001 0.00067 -0.00010 0.00053 1.86166 A26 1.93850 -0.00000 -0.00142 0.00016 -0.00122 1.93729 A27 2.14110 -0.00009 -0.00095 -0.00008 -0.00103 2.14007 A28 2.01719 0.00008 0.00095 0.00013 0.00108 2.01828 A29 2.12433 0.00001 0.00013 -0.00004 0.00009 2.12442 A30 2.10249 0.00001 0.00020 -0.00000 0.00020 2.10268 A31 2.02526 -0.00003 -0.00146 0.00008 -0.00139 2.02387 A32 2.15543 0.00002 0.00125 -0.00008 0.00117 2.15660 A33 2.03488 -0.00000 -0.00025 0.00004 -0.00021 2.03467 A34 2.11194 0.00002 0.00040 0.00009 0.00049 2.11243 A35 2.13633 -0.00002 -0.00017 -0.00013 -0.00030 2.13604 A36 2.15811 -0.00005 -0.00027 -0.00005 -0.00033 2.15778 A37 2.08604 0.00003 0.00021 -0.00001 0.00020 2.08624 A38 2.03869 0.00002 0.00011 0.00006 0.00017 2.03886 A39 2.09869 0.00001 0.00003 0.00008 0.00011 2.09880 A40 2.04757 0.00002 0.00012 -0.00002 0.00010 2.04767 A41 2.05401 0.00004 0.00017 0.00001 0.00018 2.05418 A42 2.18161 -0.00007 -0.00029 0.00001 -0.00027 2.18133 A43 2.07934 0.00001 0.00607 -0.00059 0.00551 2.08485 A44 2.01534 0.00002 0.00590 -0.00052 0.00541 2.02075 A45 2.03503 0.00001 0.00661 -0.00080 0.00585 2.04088 A46 1.79020 -0.00003 -0.00326 0.00017 -0.00328 1.78691 A47 1.91836 -0.00001 -0.00104 0.00020 -0.00081 1.91755 A48 1.95045 0.00001 0.00141 -0.00011 0.00138 1.95183 A49 1.93225 -0.00003 -0.00136 0.00027 -0.00104 1.93121 A50 1.98880 0.00006 0.00299 -0.00034 0.00271 1.99151 A51 1.88296 -0.00001 0.00098 -0.00016 0.00079 1.88375 A52 1.78330 -0.00002 -0.00147 0.00003 -0.00150 1.78180 A53 1.85881 -0.00002 -0.00038 0.00029 -0.00009 1.85872 A54 1.95423 0.00003 0.00085 -0.00012 0.00076 1.95499 A55 1.96616 0.00002 -0.00104 0.00023 -0.00080 1.96536 A56 1.95975 -0.00001 0.00185 -0.00030 0.00158 1.96133 A57 1.93437 0.00000 0.00000 -0.00009 -0.00010 1.93427 A58 1.88342 -0.00000 0.00021 -0.00003 0.00018 1.88360 A59 1.95360 -0.00046 -0.00448 0.00019 -0.00429 1.94931 A60 1.90701 0.00001 0.00034 -0.00025 0.00009 1.90710 D1 0.99660 0.00004 -0.02590 -0.00090 -0.02680 0.96980 D2 -0.84309 0.00014 -0.02447 -0.00094 -0.02541 -0.86850 D3 -3.05654 -0.00002 -0.02384 -0.00088 -0.02472 -3.08126 D4 3.09515 -0.00003 0.02200 0.00081 0.02281 3.11796 D5 -1.28591 0.00011 0.02358 0.00084 0.02442 -1.26149 D6 0.90823 0.00014 0.02309 0.00080 0.02389 0.93212 D7 -1.84451 -0.00000 0.01000 -0.00159 0.00841 -1.83609 D8 2.61327 -0.00006 0.00769 -0.00132 0.00636 2.61963 D9 0.37288 -0.00002 0.00720 -0.00147 0.00573 0.37861 D10 -2.93842 0.00020 -0.09743 -0.00086 -0.09829 -3.03671 D11 -0.82785 0.00008 -0.09680 -0.00052 -0.09733 -0.92518 D12 1.25338 0.00013 -0.09702 -0.00070 -0.09772 1.15566 D13 1.02486 -0.00006 -0.01546 -0.00031 -0.01573 1.00913 D14 3.09159 -0.00006 -0.01614 -0.00015 -0.01632 3.07527 D15 -1.04361 -0.00002 -0.01660 -0.00021 -0.01682 -1.06043 D16 -1.06895 0.00000 -0.01242 -0.00078 -0.01317 -1.08212 D17 0.99778 0.00000 -0.01311 -0.00062 -0.01376 0.98402 D18 -3.13742 0.00005 -0.01356 -0.00069 -0.01426 3.13151 D19 3.10028 -0.00002 -0.01242 -0.00046 -0.01285 3.08743 D20 -1.11618 -0.00001 -0.01311 -0.00030 -0.01343 -1.12961 D21 1.03181 0.00003 -0.01357 -0.00036 -0.01393 1.01787 D22 1.95044 0.00004 0.01015 0.00054 0.01067 1.96111 D23 -0.18217 0.00000 0.01131 0.00049 0.01176 -0.17042 D24 -2.24397 -0.00001 0.01070 0.00059 0.01128 -2.23269 D25 -1.62826 0.00010 0.00120 -0.00050 0.00068 -1.62757 D26 2.58934 0.00009 0.00318 -0.00089 0.00229 2.59163 D27 0.47234 0.00008 0.00292 -0.00089 0.00203 0.47437 D28 0.48261 -0.00000 0.00099 -0.00049 0.00048 0.48309 D29 -1.58298 -0.00001 0.00297 -0.00088 0.00210 -1.58089 D30 2.58320 -0.00001 0.00271 -0.00088 0.00183 2.58503 D31 2.51383 0.00004 0.00193 -0.00058 0.00132 2.51515 D32 0.44824 0.00003 0.00391 -0.00097 0.00293 0.45117 D33 -1.66876 0.00003 0.00365 -0.00097 0.00266 -1.66610 D34 -2.34582 -0.00000 -0.01939 -0.00031 -0.01969 -2.36551 D35 -0.19991 -0.00001 -0.01879 -0.00027 -0.01903 -0.21894 D36 1.90063 0.00002 -0.02050 -0.00009 -0.02062 1.88001 D37 0.16034 0.00009 0.00516 0.00097 0.00604 0.16638 D38 -2.94580 0.00006 0.00042 0.00077 0.00110 -2.94471 D39 -1.90619 0.00007 0.00677 0.00108 0.00793 -1.89826 D40 1.27085 0.00004 0.00202 0.00088 0.00298 1.27383 D41 2.23491 0.00006 0.00692 0.00085 0.00778 2.24269 D42 -0.87123 0.00003 0.00218 0.00065 0.00283 -0.86840 D43 0.49575 0.00000 0.01838 -0.00003 0.01833 0.51407 D44 -1.55998 0.00006 0.02212 -0.00052 0.02160 -1.53837 D45 2.63314 0.00007 0.02068 -0.00039 0.02026 2.65341 D46 2.59067 -0.00004 0.01700 -0.00022 0.01677 2.60744 D47 0.53495 0.00001 0.02074 -0.00071 0.02004 0.55499 D48 -1.55512 0.00002 0.01930 -0.00058 0.01870 -1.53641 D49 -1.59356 -0.00003 0.01811 -0.00012 0.01801 -1.57555 D50 2.63390 0.00003 0.02186 -0.00061 0.02128 2.65519 D51 0.54384 0.00003 0.02042 -0.00048 0.01994 0.56378 D52 -3.11072 -0.00001 -0.00335 -0.00002 -0.00338 -3.11410 D53 0.02477 0.00001 -0.00581 0.00011 -0.00570 0.01907 D54 -0.00672 0.00002 0.00169 0.00020 0.00189 -0.00483 D55 3.12877 0.00004 -0.00077 0.00033 -0.00044 3.12833 D56 3.09223 -0.00000 0.00211 -0.00012 0.00199 3.09422 D57 -0.04827 -0.00001 0.00132 0.00009 0.00142 -0.04685 D58 -0.01428 -0.00003 -0.00257 -0.00032 -0.00289 -0.01717 D59 3.12840 -0.00003 -0.00335 -0.00011 -0.00346 3.12494 D60 0.01757 -0.00000 -0.00009 -0.00006 -0.00015 0.01742 D61 -3.13108 -0.00001 -0.00271 0.00018 -0.00252 -3.13361 D62 -3.11745 -0.00002 0.00257 -0.00020 0.00237 -3.11508 D63 0.01708 -0.00002 -0.00005 0.00004 -0.00001 0.01708 D64 -0.00841 -0.00001 -0.00065 0.00005 -0.00060 -0.00901 D65 -3.12071 -0.00001 -0.00297 0.00027 -0.00270 -3.12341 D66 3.14035 -0.00001 0.00200 -0.00019 0.00181 -3.14103 D67 0.02805 -0.00000 -0.00032 0.00003 -0.00029 0.02775 D68 -0.01279 0.00000 -0.00028 -0.00018 -0.00046 -0.01326 D69 3.10024 -0.00000 0.00199 -0.00040 0.00158 3.10183 D70 -0.38285 0.00006 0.02776 -0.00270 0.02506 -0.35779 D71 -2.93875 -0.00001 -0.00751 0.00085 -0.00665 -2.94540 D72 2.78606 0.00007 0.02560 -0.00249 0.02311 2.80917 D73 0.23016 -0.00001 -0.00967 0.00106 -0.00860 0.22156 D74 0.02342 0.00002 0.00181 0.00031 0.00212 0.02554 D75 -3.11936 0.00002 0.00266 0.00008 0.00274 -3.11662 D76 -0.58179 0.00002 -0.01133 0.00031 -0.01097 -0.59276 D77 1.40590 -0.00000 -0.01302 0.00076 -0.01224 1.39366 D78 -2.67854 0.00001 -0.01235 0.00058 -0.01175 -2.69028 D79 1.46405 -0.00002 -0.01489 0.00075 -0.01413 1.44993 D80 -2.83144 -0.00004 -0.01658 0.00121 -0.01540 -2.84684 D81 -0.63269 -0.00004 -0.01591 0.00103 -0.01490 -0.64760 D82 -2.69303 -0.00001 -0.01249 0.00051 -0.01193 -2.70497 D83 -0.70535 -0.00003 -0.01418 0.00097 -0.01320 -0.71855 D84 1.49340 -0.00002 -0.01351 0.00079 -0.01270 1.48070 D85 2.94725 -0.00005 -0.01402 0.00103 -0.01302 2.93423 D86 1.00606 -0.00002 -0.01156 0.00072 -0.01081 0.99524 D87 -1.20631 -0.00003 -0.01322 0.00101 -0.01221 -1.21852 Item Value Threshold Converged? Maximum Force 0.000464 0.000450 NO RMS Force 0.000071 0.000300 YES Maximum Displacement 0.499180 0.001800 NO RMS Displacement 0.090211 0.001200 NO Predicted change in Energy=-7.685364D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.190573 0.099206 -0.109649 2 8 0 0.172763 0.100378 1.487515 3 6 0 1.386585 0.179029 2.263019 4 6 0 1.016173 0.005401 3.730400 5 8 0 0.341148 -1.243666 3.934299 6 6 0 1.132600 -2.133485 4.704332 7 7 0 1.085975 -3.473298 4.090231 8 6 0 0.536057 -3.700176 2.870301 9 6 0 0.487757 -4.961353 2.358073 10 6 0 1.020552 -6.007386 3.179016 11 7 0 1.550143 -5.803323 4.372651 12 6 0 1.627350 -4.539564 4.884120 13 8 0 2.122905 -4.248440 5.968539 14 7 0 1.022208 -7.293223 2.715252 15 1 0 0.393329 -7.552694 1.970115 16 1 0 1.243372 -8.006372 3.397120 17 1 0 0.057599 -5.151699 1.382310 18 1 0 0.144559 -2.830258 2.357562 19 6 0 2.540735 -1.521750 4.751109 20 6 0 2.250617 -0.021121 4.646964 21 8 0 1.844869 0.544859 5.887616 22 1 0 2.542364 0.368504 6.538563 23 1 0 3.095101 0.540255 4.218179 24 1 0 3.124263 -1.863510 3.888242 25 1 0 3.078655 -1.810024 5.655993 26 1 0 0.715855 -2.234867 5.710081 27 1 0 0.334629 0.805829 4.034119 28 1 0 2.077395 -0.604405 1.934502 29 1 0 1.852403 1.157989 2.102547 30 8 0 1.174146 -1.151734 -0.394823 31 1 0 1.283362 -1.312803 -1.346456 32 8 0 1.126900 1.353675 -0.553142 33 1 0 0.563177 2.074781 -0.880359 34 8 0 -1.144914 0.094105 -0.731815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.597264 0.000000 3 C 2.658264 1.442552 0.000000 4 C 3.928917 2.398102 1.523339 0.000000 5 O 4.263741 2.796705 2.431086 1.434364 0.000000 6 C 5.389502 4.032287 3.372275 2.353068 1.418141 7 N 5.586011 4.514338 4.094944 3.497956 2.355917 8 C 4.840947 4.060578 4.017515 3.834264 2.684125 9 C 5.638016 5.145698 5.219239 5.179879 4.040691 10 C 6.985316 6.394115 6.264564 6.038017 4.870839 11 N 7.535203 6.713782 6.345537 5.868465 4.737541 12 C 6.965647 5.931426 5.403079 4.728775 3.663253 13 O 7.718827 6.541777 5.820269 4.932472 4.042457 14 N 7.957366 7.542826 7.494788 7.368885 6.208628 15 H 7.932092 7.671444 7.800762 7.785328 6.607918 16 H 8.894167 8.397154 8.264835 8.021920 6.843739 17 H 5.460369 5.254393 5.564038 5.747006 4.676086 18 H 3.830274 3.057189 3.256897 3.268846 2.245445 19 C 5.637173 4.346220 3.227275 2.387116 2.362771 20 C 5.184942 3.783431 2.543581 1.537740 2.376673 21 O 6.237186 4.728042 3.671724 2.373043 3.045561 22 H 7.057065 5.585695 4.433058 3.216657 3.771821 23 H 5.230765 4.023689 2.621481 2.201349 3.293511 24 H 5.333097 4.281553 3.135736 2.821663 2.851676 25 H 6.725236 5.428633 4.281555 3.355221 3.283129 26 H 6.292302 4.855757 4.261339 3.004684 2.067918 27 H 4.206053 2.647461 2.153204 1.094273 2.051934 28 H 2.869445 2.079456 1.094948 2.173317 2.724408 29 H 2.962518 2.077979 1.095947 2.162787 3.377448 30 O 1.616660 2.472600 2.979964 4.287351 4.409494 31 H 2.172015 3.355876 3.906984 5.252001 5.364599 32 O 1.626988 2.577870 3.062350 4.492086 5.244112 33 H 2.153074 3.107655 3.762008 5.074115 5.851694 34 O 1.473310 2.581034 3.922337 4.958783 5.076478 6 7 8 9 10 6 C 0.000000 7 N 1.474582 0.000000 8 C 2.484764 1.357245 0.000000 9 C 3.730629 2.360624 1.362086 0.000000 10 C 4.164883 2.693733 2.377658 1.432482 0.000000 11 N 3.708377 2.392536 2.776445 2.428190 1.321694 12 C 2.462990 1.435364 2.439458 2.803122 2.330254 13 O 2.655552 2.281251 3.523883 4.027086 3.477142 14 N 5.530961 4.060353 3.629100 2.418850 1.366915 15 H 6.114759 4.649314 3.958863 2.621922 2.059812 16 H 6.017630 4.588457 4.395583 3.304953 2.023157 17 H 4.615309 3.347750 2.133064 1.083227 2.210799 18 H 2.639895 2.074104 1.083019 2.158553 3.396512 19 C 1.535986 2.522226 3.507379 4.666070 4.990327 20 C 2.390677 3.685630 4.430766 5.722988 6.285165 21 O 3.013473 4.466777 5.370056 6.679656 7.137782 22 H 3.407608 4.782765 5.834002 7.078509 7.365762 23 H 3.352110 4.490163 5.132907 6.365998 6.946598 24 H 2.169242 2.605155 3.332920 4.346173 4.701097 25 H 2.190301 3.031314 4.218715 5.245942 5.290468 26 H 1.093383 2.072345 3.200595 4.326860 4.553134 27 H 3.118574 4.344951 4.658232 6.007742 6.900840 28 H 3.301921 3.722987 3.582631 4.657184 5.644284 29 H 4.256900 5.097756 5.091560 6.274863 7.293378 30 O 5.192970 5.051054 4.190794 4.750028 6.031026 31 H 6.108050 5.853569 4.902964 5.260079 6.525953 32 O 6.308831 6.697929 6.132738 6.983069 8.253819 33 H 7.015876 7.467347 6.886097 7.745987 9.055890 34 O 6.300866 6.399638 5.495223 6.145785 7.563863 11 12 13 14 15 11 N 0.000000 12 C 1.365521 0.000000 13 O 2.300560 1.227311 0.000000 14 N 2.290304 3.557081 4.589784 0.000000 15 H 3.189153 4.369574 5.467808 1.008980 0.000000 16 H 2.428826 3.791749 4.637653 1.011157 1.721842 17 H 3.405061 3.886065 5.110271 2.700616 2.494595 18 H 3.856860 3.391739 4.354796 4.562485 4.744829 19 C 4.410937 3.155815 3.015221 6.305596 6.979796 20 C 5.830932 4.567388 4.430924 7.623908 8.206072 21 O 6.533100 5.187069 4.802038 8.495658 9.111758 22 H 6.615673 5.259617 4.670872 8.696589 9.393319 23 H 6.530830 5.329384 5.190426 8.241302 8.823218 24 H 4.270203 3.223940 3.319374 5.939388 6.595758 25 H 4.464275 3.186294 2.637615 6.553046 7.333139 26 H 3.901107 2.612406 2.470033 5.886410 6.509274 27 H 6.728519 5.564787 5.699609 8.234490 8.609788 28 H 5.766396 4.938448 5.436407 6.816398 7.149550 29 H 7.328342 6.344282 6.651957 8.513966 8.833031 30 O 6.671391 6.288881 7.140175 6.885749 6.868398 31 H 7.276271 7.024983 7.926660 7.234023 7.122362 32 O 8.698574 8.033962 8.654943 9.244577 9.285922 33 H 9.520123 8.838057 9.451099 10.044831 10.042028 34 O 8.252185 7.790704 8.627345 8.435123 8.254705 16 17 18 19 20 16 H 0.000000 17 H 3.689807 0.000000 18 H 5.392609 2.519478 0.000000 19 C 6.750315 5.539973 3.630829 0.000000 20 C 8.144991 6.464528 4.191431 1.531960 0.000000 21 O 8.926809 7.479498 5.171436 2.459014 1.422738 22 H 9.038506 7.951959 5.784663 2.601549 1.953221 23 H 8.783386 7.047476 4.850562 2.200727 1.100978 24 H 6.443113 5.147457 3.486577 1.096286 2.175617 25 H 6.845838 6.209505 4.530943 1.091456 2.214489 26 H 6.240059 5.260306 3.452572 2.181364 2.895925 27 H 8.881805 6.526943 4.008503 3.286122 2.174956 28 H 7.591045 5.006234 2.978130 2.998246 2.779870 29 H 9.275363 6.599412 4.346019 3.830101 2.832478 30 O 7.833881 4.517146 3.384245 5.337142 5.277943 31 H 8.204083 4.866804 4.161645 6.229361 6.206859 32 O 10.160148 6.870901 5.190615 6.196940 5.494898 33 H 10.972198 7.589289 5.892265 6.968443 6.147484 34 O 9.400518 5.782216 4.445097 6.801282 6.361931 21 22 23 24 25 21 O 0.000000 22 H 0.970223 0.000000 23 H 2.085694 2.391485 0.000000 24 H 3.381506 3.513502 2.426478 0.000000 25 H 2.668586 2.410918 2.755248 1.769148 0.000000 26 H 3.005506 3.286344 3.948149 3.042603 2.401300 27 H 2.405074 3.367133 2.779318 3.863768 4.123450 28 H 4.123347 4.728650 2.749755 2.549192 4.038012 29 H 3.834413 4.558242 2.530176 3.733067 4.789548 30 O 6.541967 7.228761 5.275669 4.759646 6.377529 31 H 7.489859 8.159988 6.138516 5.576223 7.246006 32 O 6.530928 7.298382 5.225033 5.836577 7.236829 33 H 7.056124 7.865683 5.895804 6.693942 8.008948 34 O 7.277283 8.156575 6.532933 6.588099 7.891029 26 27 28 29 30 26 H 0.000000 27 H 3.492851 0.000000 28 H 4.332112 3.071544 0.000000 29 H 5.081094 2.481658 1.784627 0.000000 30 O 6.217158 4.914506 2.557573 3.468676 0.000000 31 H 7.139116 5.859973 3.449202 4.280683 0.971327 32 O 7.230114 4.687302 3.305433 2.759952 2.510850 33 H 7.875930 5.080805 4.170652 3.376440 3.319552 34 O 7.098210 5.040806 4.240334 4.260208 2.654000 31 32 33 34 31 H 0.000000 32 O 2.786383 0.000000 33 H 3.494515 0.972034 0.000000 34 O 2.872925 2.603763 2.619679 0.000000 Stoichiometry C9H14N3O7P Framework group C1[X(C9H14N3O7P)] Deg. of freedom 96 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 3.424875 -1.223396 -0.059059 2 8 0 2.515362 -0.005090 -0.548722 3 6 0 1.971534 0.959506 0.375813 4 6 0 1.042437 1.881758 -0.403154 5 8 0 0.006326 1.126020 -1.045598 6 6 0 -1.261037 1.406515 -0.474425 7 7 0 -1.988085 0.139882 -0.270872 8 6 0 -1.400037 -1.073830 -0.423240 9 6 0 -2.121440 -2.216922 -0.255323 10 6 0 -3.509332 -2.058151 0.061776 11 7 0 -4.098066 -0.883360 0.203663 12 6 0 -3.378050 0.268401 0.063417 13 8 0 -3.829294 1.401444 0.200845 14 7 0 -4.285154 -3.165207 0.264227 15 1 0 -3.984171 -4.055754 -0.102346 16 1 0 -5.281978 -3.001498 0.308729 17 1 0 -1.659585 -3.190310 -0.367507 18 1 0 -0.349954 -1.061955 -0.688034 19 6 0 -0.983207 2.177408 0.824723 20 6 0 0.330075 2.898282 0.504516 21 8 0 0.133936 4.070413 -0.277672 22 1 0 -0.475223 4.652174 0.203798 23 1 0 0.915225 3.124799 1.409194 24 1 0 -0.845580 1.473249 1.653614 25 1 0 -1.806493 2.845286 1.084367 26 1 0 -1.861545 2.005335 -1.164564 27 1 0 1.608871 2.400172 -1.182790 28 1 0 1.431774 0.434540 1.170785 29 1 0 2.792526 1.534376 0.819205 30 8 0 2.442363 -1.910408 1.025503 31 1 0 2.841140 -2.703763 1.419256 32 8 0 4.566945 -0.577898 0.903281 33 1 0 5.413856 -0.557246 0.426663 34 8 0 3.957050 -2.060166 -1.148667 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4155579 0.1944627 0.1407398 Standard basis: 6-31G(d) (6D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 332 symmetry adapted basis functions of A symmetry. 332 basis functions, 640 primitive gaussians, 332 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1839.9501792625 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 332 RedAO= T EigKep= 1.17D-03 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-13362/484748/Gau-9705.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999989 0.003598 -0.002758 -0.001066 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) = -1383.63497828 A.U. after 12 cycles NFock= 12 Conv=0.39D-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 0.000074367 -0.000055797 -0.000059681 2 8 0.000037488 -0.000051063 0.000059370 3 6 0.000039586 0.000029726 0.000019270 4 6 -0.000086799 0.000044419 -0.000058063 5 8 0.000028153 -0.000004260 0.000011516 6 6 -0.000009916 -0.000057474 0.000001883 7 7 0.000001534 0.000060176 -0.000057615 8 6 0.000007473 -0.000034410 -0.000001047 9 6 -0.000012521 -0.000020953 -0.000013003 10 6 -0.000028086 0.000102476 0.000060483 11 7 -0.000014909 0.000000173 -0.000019507 12 6 0.000014022 -0.000039802 0.000027041 13 8 -0.000009163 0.000004347 -0.000015657 14 7 0.000111718 -0.000030394 -0.000085315 15 1 -0.000057129 -0.000015736 0.000024005 16 1 -0.000027339 -0.000013032 0.000017930 17 1 0.000012772 0.000008701 0.000002106 18 1 0.000018093 -0.000007123 -0.000005588 19 6 0.000006034 -0.000001041 0.000018557 20 6 0.000026600 0.000000806 -0.000021277 21 8 -0.000012684 0.000004483 -0.000012759 22 1 0.000004345 -0.000001667 -0.000008089 23 1 -0.000001483 -0.000003092 -0.000012096 24 1 -0.000005429 0.000002337 0.000002135 25 1 -0.000005235 0.000012091 0.000013109 26 1 -0.000007771 0.000011711 0.000000965 27 1 -0.000001815 0.000002880 0.000019513 28 1 -0.000007896 -0.000024498 -0.000003649 29 1 0.000013675 0.000009231 -0.000009857 30 8 -0.000096128 -0.000005278 0.000074969 31 1 0.000018521 -0.000014285 0.000019856 32 8 -0.000027431 0.000078702 0.000028981 33 1 0.000014190 -0.000014268 -0.000028356 34 8 -0.000016834 0.000021915 0.000009868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111718 RMS 0.000034818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000176412 RMS 0.000036497 Search for a local minimum. Step number 33 out of a maximum of 192 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 DE= 3.57D-05 DEPred=-7.69D-05 R=-4.64D-01 Trust test=-4.64D-01 RLast= 2.08D-01 DXMaxT set to 1.68D-01 ITU= -1 1 -1 1 1 1 1 -1 1 -1 1 1 -1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00006 0.00076 0.00245 0.00386 0.00432 Eigenvalues --- 0.00560 0.00838 0.01252 0.01448 0.01568 Eigenvalues --- 0.01728 0.02013 0.02073 0.02315 0.02541 Eigenvalues --- 0.02565 0.02828 0.03029 0.03169 0.03638 Eigenvalues --- 0.04412 0.05349 0.05428 0.05607 0.05700 Eigenvalues --- 0.05862 0.05981 0.06293 0.06841 0.07037 Eigenvalues --- 0.07357 0.07645 0.08254 0.09170 0.11271 Eigenvalues --- 0.12046 0.13143 0.13431 0.14008 0.14596 Eigenvalues --- 0.15497 0.15800 0.16007 0.16013 0.16052 Eigenvalues --- 0.16210 0.16449 0.16576 0.17466 0.18572 Eigenvalues --- 0.21228 0.21557 0.22312 0.22511 0.22888 Eigenvalues --- 0.24487 0.24765 0.25103 0.25338 0.25994 Eigenvalues --- 0.27801 0.29539 0.30178 0.30785 0.31703 Eigenvalues --- 0.34032 0.34078 0.34092 0.34182 0.34279 Eigenvalues --- 0.34383 0.34599 0.35272 0.35783 0.36619 Eigenvalues --- 0.37901 0.39337 0.41033 0.42259 0.43206 Eigenvalues --- 0.43710 0.45232 0.45425 0.45781 0.46778 Eigenvalues --- 0.47866 0.48379 0.49815 0.51064 0.51613 Eigenvalues --- 0.52647 0.52988 0.57103 0.62957 0.75589 Eigenvalues --- 0.90068 Eigenvalue 1 is 6.44D-05 Eigenvector: D12 D10 D11 D1 D36 1 0.47767 0.47672 0.47643 0.12375 0.12076 D2 D3 D34 D35 D44 1 0.11875 0.11691 0.11370 0.11334 -0.11319 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-1.38384275D-04. 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 EnCoef did 100 forward-backward iterations EnCoef did 48 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.20871 0.00000 0.50761 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.28368 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01214870 RMS(Int)= 0.00005753 Iteration 2 RMS(Cart)= 0.00006025 RMS(Int)= 0.00004375 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004375 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01839 -0.00005 -0.00029 0.00045 0.00016 3.01855 R2 3.05504 -0.00005 -0.00023 0.00017 -0.00006 3.05499 R3 3.07456 0.00004 -0.00003 -0.00000 -0.00003 3.07453 R4 2.78415 0.00001 0.00009 -0.00009 0.00000 2.78415 R5 2.72603 -0.00006 0.00065 -0.00046 0.00019 2.72621 R6 2.87869 -0.00010 -0.00022 0.00028 0.00006 2.87875 R7 2.06915 0.00001 -0.00013 0.00013 -0.00001 2.06914 R8 2.07104 0.00002 -0.00020 0.00019 -0.00001 2.07103 R9 2.71055 -0.00001 0.00025 -0.00017 0.00007 2.71062 R10 2.90591 -0.00001 -0.00056 0.00015 -0.00043 2.90548 R11 2.06788 0.00001 -0.00011 0.00007 -0.00005 2.06783 R12 2.67990 -0.00002 -0.00015 0.00026 0.00012 2.68001 R13 2.78656 0.00002 0.00128 -0.00087 0.00041 2.78696 R14 2.90259 0.00001 0.00147 -0.00102 0.00047 2.90306 R15 2.06619 0.00000 -0.00016 0.00010 -0.00007 2.06613 R16 2.56482 0.00001 -0.00047 0.00033 -0.00014 2.56468 R17 2.71244 0.00002 0.00076 -0.00057 0.00019 2.71263 R18 2.57397 -0.00002 0.00038 -0.00032 0.00006 2.57403 R19 2.04661 -0.00001 -0.00052 0.00038 -0.00013 2.04648 R20 2.70700 -0.00003 -0.00086 0.00064 -0.00022 2.70678 R21 2.04700 -0.00001 -0.00008 0.00006 -0.00002 2.04698 R22 2.49764 -0.00002 -0.00054 0.00052 -0.00002 2.49762 R23 2.58310 0.00007 0.00251 -0.00216 0.00035 2.58344 R24 2.58046 -0.00001 0.00016 -0.00022 -0.00006 2.58040 R25 2.31928 -0.00002 -0.00025 0.00026 0.00000 2.31928 R26 1.90670 0.00002 0.00066 -0.00053 0.00013 1.90682 R27 1.91081 0.00002 0.00055 -0.00044 0.00011 1.91092 R28 2.89498 0.00001 0.00035 -0.00032 0.00004 2.89502 R29 2.07168 -0.00001 -0.00027 0.00019 -0.00008 2.07160 R30 2.06255 0.00001 0.00008 -0.00005 0.00003 2.06259 R31 2.68858 -0.00001 0.00006 0.00001 0.00007 2.68865 R32 2.08055 0.00000 0.00005 -0.00004 0.00001 2.08056 R33 1.83346 -0.00000 -0.00005 0.00004 -0.00001 1.83344 R34 1.83554 -0.00002 -0.00012 0.00010 -0.00002 1.83552 R35 1.83688 -0.00001 -0.00013 0.00012 -0.00000 1.83687 A1 1.75558 -0.00018 -0.00184 0.00162 -0.00022 1.75536 A2 1.85294 0.00003 -0.00185 0.00162 -0.00023 1.85271 A3 1.99562 0.00003 0.00308 -0.00280 0.00028 1.99590 A4 1.77052 0.00014 0.00320 -0.00249 0.00071 1.77123 A5 2.06498 0.00002 -0.00231 0.00214 -0.00018 2.06481 A6 1.99240 -0.00004 -0.00046 0.00015 -0.00032 1.99207 A7 2.12729 -0.00003 0.00133 -0.00140 -0.00007 2.12722 A8 1.88286 -0.00016 -0.00122 0.00101 -0.00022 1.88264 A9 1.90770 0.00005 0.00334 -0.00292 0.00041 1.90811 A10 1.90459 0.00005 -0.00258 0.00224 -0.00035 1.90424 A11 1.93999 -0.00002 -0.00175 0.00198 0.00023 1.94022 A12 1.92432 0.00010 0.00230 -0.00233 -0.00003 1.92429 A13 1.90396 -0.00001 -0.00009 0.00004 -0.00005 1.90391 A14 1.92903 -0.00010 -0.00006 0.00090 0.00083 1.92985 A15 1.96159 0.00002 0.00095 -0.00114 -0.00021 1.96137 A16 1.91286 0.00005 0.00002 -0.00011 -0.00008 1.91278 A17 1.85255 0.00003 0.00003 -0.00039 -0.00033 1.85222 A18 1.88012 0.00003 -0.00103 0.00047 -0.00058 1.87954 A19 1.92534 -0.00002 0.00001 0.00035 0.00036 1.92570 A20 1.94007 0.00000 0.00148 -0.00100 0.00059 1.94066 A21 1.90322 -0.00000 0.00136 -0.00087 0.00046 1.90367 A22 1.85280 -0.00000 0.00199 -0.00146 0.00060 1.85339 A23 1.92296 -0.00002 -0.00205 0.00127 -0.00080 1.92216 A24 1.98618 -0.00003 -0.00197 0.00151 -0.00048 1.98569 A25 1.86166 0.00004 -0.00062 0.00049 -0.00011 1.86155 A26 1.93729 0.00001 0.00123 -0.00091 0.00031 1.93760 A27 2.14007 0.00001 0.00100 -0.00080 0.00021 2.14027 A28 2.01828 0.00001 -0.00095 0.00081 -0.00013 2.01815 A29 2.12442 -0.00002 -0.00021 0.00009 -0.00011 2.12431 A30 2.10268 0.00002 -0.00009 0.00014 0.00006 2.10274 A31 2.02387 -0.00001 0.00117 -0.00103 0.00015 2.02402 A32 2.15660 -0.00001 -0.00107 0.00087 -0.00020 2.15639 A33 2.03467 -0.00001 0.00021 -0.00017 0.00004 2.03471 A34 2.11243 0.00000 -0.00044 0.00034 -0.00010 2.11234 A35 2.13604 0.00001 0.00025 -0.00019 0.00006 2.13610 A36 2.15778 0.00002 0.00021 -0.00023 -0.00002 2.15777 A37 2.08624 -0.00002 -0.00019 0.00022 0.00002 2.08627 A38 2.03886 -0.00000 -0.00007 0.00005 -0.00001 2.03884 A39 2.09880 0.00000 -0.00003 0.00006 0.00003 2.09883 A40 2.04767 -0.00001 -0.00006 0.00007 0.00001 2.04768 A41 2.05418 -0.00001 -0.00015 0.00008 -0.00007 2.05411 A42 2.18133 0.00001 0.00021 -0.00016 0.00005 2.18139 A43 2.08485 -0.00002 -0.00553 0.00448 -0.00077 2.08408 A44 2.02075 -0.00001 -0.00540 0.00436 -0.00075 2.02000 A45 2.04088 -0.00001 -0.00613 0.00481 -0.00098 2.03990 A46 1.78691 0.00002 0.00342 -0.00242 0.00109 1.78800 A47 1.91755 -0.00002 0.00094 -0.00068 0.00026 1.91781 A48 1.95183 0.00001 -0.00137 0.00098 -0.00044 1.95139 A49 1.93121 -0.00002 0.00117 -0.00087 0.00029 1.93150 A50 1.99151 0.00001 -0.00276 0.00216 -0.00063 1.99088 A51 1.88375 0.00001 -0.00112 0.00062 -0.00049 1.88326 A52 1.78180 -0.00002 0.00163 -0.00124 0.00044 1.78223 A53 1.85872 -0.00002 0.00011 -0.00017 -0.00006 1.85866 A54 1.95499 0.00002 -0.00070 0.00060 -0.00012 1.95487 A55 1.96536 0.00003 0.00079 -0.00072 0.00006 1.96542 A56 1.96133 -0.00001 -0.00154 0.00132 -0.00024 1.96109 A57 1.93427 -0.00000 -0.00011 0.00005 -0.00004 1.93422 A58 1.88360 -0.00002 -0.00027 0.00012 -0.00015 1.88346 A59 1.94931 0.00005 0.00370 -0.00314 0.00057 1.94988 A60 1.90710 0.00001 -0.00074 0.00035 -0.00038 1.90672 D1 0.96980 0.00010 0.02576 -0.02191 0.00385 0.97365 D2 -0.86850 0.00001 0.02347 -0.02024 0.00323 -0.86527 D3 -3.08126 0.00002 0.02336 -0.01973 0.00364 -3.07762 D4 3.11796 -0.00003 -0.03165 0.03419 0.00253 3.12049 D5 -1.26149 -0.00002 -0.03326 0.03568 0.00241 -1.25908 D6 0.93212 0.00006 -0.03276 0.03521 0.00245 0.93457 D7 -1.83609 -0.00008 -0.00993 0.00487 -0.00506 -1.84115 D8 2.61963 0.00006 -0.00853 0.00353 -0.00501 2.61462 D9 0.37861 -0.00004 -0.00769 0.00258 -0.00510 0.37350 D10 -3.03671 0.00013 0.08549 -0.07952 0.00597 -3.03073 D11 -0.92518 0.00003 0.08459 -0.07823 0.00636 -0.91882 D12 1.15566 0.00007 0.08491 -0.07858 0.00633 1.16200 D13 1.00913 -0.00001 0.01598 -0.01267 0.00330 1.01242 D14 3.07527 -0.00003 0.01659 -0.01330 0.00330 3.07856 D15 -1.06043 -0.00001 0.01727 -0.01372 0.00355 -1.05688 D16 -1.08212 0.00004 0.01370 -0.01089 0.00280 -1.07932 D17 0.98402 0.00002 0.01431 -0.01152 0.00280 0.98682 D18 3.13151 0.00004 0.01500 -0.01195 0.00305 3.13456 D19 3.08743 0.00001 0.01343 -0.01069 0.00272 3.09016 D20 -1.12961 -0.00001 0.01404 -0.01132 0.00273 -1.12689 D21 1.01787 0.00000 0.01472 -0.01175 0.00298 1.02085 D22 1.96111 -0.00002 -0.01259 0.00580 -0.00678 1.95433 D23 -0.17042 -0.00000 -0.01372 0.00691 -0.00680 -0.17721 D24 -2.23269 -0.00000 -0.01323 0.00648 -0.00675 -2.23944 D25 -1.62757 0.00007 -0.00006 0.00135 0.00129 -1.62628 D26 2.59163 0.00005 -0.00173 0.00278 0.00105 2.59268 D27 0.47437 0.00005 -0.00126 0.00247 0.00121 0.47558 D28 0.48309 -0.00002 0.00043 0.00153 0.00197 0.48506 D29 -1.58089 -0.00004 -0.00123 0.00296 0.00173 -1.57916 D30 2.58503 -0.00004 -0.00076 0.00265 0.00189 2.58692 D31 2.51515 0.00001 -0.00076 0.00204 0.00129 2.51644 D32 0.45117 -0.00000 -0.00243 0.00347 0.00105 0.45221 D33 -1.66610 -0.00000 -0.00196 0.00316 0.00121 -1.66489 D34 -2.36551 0.00006 0.02167 -0.01292 0.00875 -2.35676 D35 -0.21894 0.00002 0.02127 -0.01247 0.00879 -0.21015 D36 1.88001 0.00002 0.02280 -0.01373 0.00908 1.88909 D37 0.16638 0.00001 -0.00593 0.00290 -0.00301 0.16337 D38 -2.94471 0.00000 -0.00102 -0.00060 -0.00159 -2.94630 D39 -1.89826 0.00003 -0.00813 0.00438 -0.00377 -1.90203 D40 1.27383 0.00002 -0.00322 0.00089 -0.00236 1.27148 D41 2.24269 0.00001 -0.00799 0.00421 -0.00377 2.23891 D42 -0.86840 0.00000 -0.00307 0.00072 -0.00236 -0.87076 D43 0.51407 -0.00003 -0.01990 0.01277 -0.00712 0.50696 D44 -1.53837 -0.00000 -0.02347 0.01533 -0.00814 -1.54651 D45 2.65341 -0.00001 -0.02181 0.01437 -0.00742 2.64598 D46 2.60744 -0.00005 -0.01803 0.01160 -0.00643 2.60101 D47 0.55499 -0.00002 -0.02160 0.01415 -0.00745 0.54754 D48 -1.53641 -0.00003 -0.01994 0.01319 -0.00674 -1.54315 D49 -1.57555 -0.00002 -0.01932 0.01263 -0.00669 -1.58224 D50 2.65519 0.00001 -0.02289 0.01519 -0.00771 2.64747 D51 0.56378 0.00001 -0.02123 0.01423 -0.00699 0.55679 D52 -3.11410 -0.00000 0.00334 -0.00263 0.00071 -3.11339 D53 0.01907 0.00001 0.00521 -0.00435 0.00086 0.01993 D54 -0.00483 0.00000 -0.00188 0.00109 -0.00079 -0.00562 D55 3.12833 0.00001 -0.00001 -0.00063 -0.00064 3.12769 D56 3.09422 0.00000 -0.00189 0.00156 -0.00034 3.09388 D57 -0.04685 0.00000 -0.00094 0.00092 -0.00003 -0.04688 D58 -0.01717 -0.00000 0.00294 -0.00189 0.00105 -0.01612 D59 3.12494 -0.00000 0.00389 -0.00252 0.00137 3.12631 D60 0.01742 -0.00000 0.00002 0.00006 0.00007 0.01750 D61 -3.13361 0.00001 0.00244 -0.00189 0.00055 -3.13306 D62 -3.11508 -0.00001 -0.00200 0.00192 -0.00009 -3.11517 D63 0.01708 -0.00000 0.00042 -0.00003 0.00039 0.01746 D64 -0.00901 -0.00000 0.00081 -0.00041 0.00040 -0.00862 D65 -3.12341 0.00000 0.00269 -0.00207 0.00062 -3.12280 D66 -3.14103 -0.00001 -0.00165 0.00156 -0.00009 -3.14111 D67 0.02775 -0.00001 0.00023 -0.00009 0.00014 0.02789 D68 -0.01326 0.00000 0.00032 -0.00043 -0.00011 -0.01337 D69 3.10183 -0.00000 -0.00152 0.00119 -0.00033 3.10150 D70 -0.35779 -0.00005 -0.02453 0.02059 -0.00402 -0.36181 D71 -2.94540 0.00002 0.00688 -0.00608 0.00088 -2.94452 D72 2.80917 -0.00005 -0.02278 0.01905 -0.00381 2.80536 D73 0.22156 0.00003 0.00863 -0.00762 0.00108 0.22264 D74 0.02554 0.00000 -0.00210 0.00152 -0.00058 0.02495 D75 -3.11662 0.00000 -0.00313 0.00221 -0.00093 -3.11755 D76 -0.59276 0.00004 0.01131 -0.00841 0.00288 -0.58988 D77 1.39366 0.00002 0.01268 -0.00959 0.00308 1.39674 D78 -2.69028 0.00003 0.01191 -0.00902 0.00288 -2.68740 D79 1.44993 0.00001 0.01477 -0.01087 0.00390 1.45383 D80 -2.84684 -0.00001 0.01614 -0.01204 0.00410 -2.84274 D81 -0.64760 0.00001 0.01537 -0.01148 0.00390 -0.64370 D82 -2.70497 0.00001 0.01220 -0.00915 0.00303 -2.70193 D83 -0.71855 -0.00001 0.01357 -0.01033 0.00323 -0.71531 D84 1.48070 0.00000 0.01280 -0.00976 0.00303 1.48373 D85 2.93423 -0.00001 0.00994 -0.01016 -0.00020 2.93403 D86 0.99524 0.00001 0.00756 -0.00826 -0.00071 0.99453 D87 -1.21852 0.00000 0.00910 -0.00951 -0.00041 -1.21893 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.059044 0.001800 NO RMS Displacement 0.012157 0.001200 NO Predicted change in Energy=-2.195335D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.188742 0.089211 -0.105322 2 8 0 0.171424 0.102141 1.491881 3 6 0 1.386229 0.176416 2.266459 4 6 0 1.015599 0.007921 3.734417 5 8 0 0.338120 -1.239032 3.943303 6 6 0 1.131199 -2.131422 4.708788 7 7 0 1.086242 -3.468899 4.088982 8 6 0 0.533060 -3.692302 2.869971 9 6 0 0.485902 -4.951613 2.352981 10 6 0 1.023390 -5.999625 3.168121 11 7 0 1.555795 -5.799143 4.361098 12 6 0 1.631567 -4.537315 4.877440 13 8 0 2.128610 -4.249502 5.962063 14 7 0 1.027046 -7.283703 2.698982 15 1 0 0.394113 -7.541844 1.956733 16 1 0 1.251082 -7.998681 3.378080 17 1 0 0.053556 -5.138935 1.377612 18 1 0 0.138164 -2.821420 2.361639 19 6 0 2.539106 -1.518739 4.758038 20 6 0 2.250075 -0.018114 4.650573 21 8 0 1.845274 0.551114 5.890090 22 1 0 2.542681 0.375122 6.541220 23 1 0 3.095015 0.541448 4.220300 24 1 0 3.125537 -1.862371 3.897944 25 1 0 3.074415 -1.805123 5.665090 26 1 0 0.714406 -2.237622 5.713981 27 1 0 0.335403 0.810417 4.035604 28 1 0 2.073316 -0.610838 1.939285 29 1 0 1.856389 1.152885 2.103532 30 8 0 1.157037 -1.175596 -0.381295 31 1 0 1.266275 -1.344048 -1.331636 32 8 0 1.139327 1.329678 -0.557719 33 1 0 0.583834 2.052908 -0.894187 34 8 0 -1.146726 0.095487 -0.727521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.597349 0.000000 3 C 2.658369 1.442650 0.000000 4 C 3.928599 2.398015 1.523370 0.000000 5 O 4.263556 2.799287 2.431837 1.434401 0.000000 6 C 5.384709 4.032179 3.369885 2.353625 1.418203 7 N 5.572956 4.509341 4.086551 3.495566 2.356525 8 C 4.823978 4.053112 4.007382 3.830374 2.684879 9 C 5.616179 5.136227 5.207183 5.175512 4.041561 10 C 6.963188 6.384918 6.252050 6.034183 4.871729 11 N 7.516013 6.706269 6.334317 5.865709 4.738343 12 C 6.950856 5.926093 5.394133 4.727059 3.663916 13 O 7.707184 6.538342 5.813551 4.932227 4.042793 14 N 7.932637 7.532587 7.481274 7.364783 6.209750 15 H 7.907417 7.661344 7.787925 7.781090 6.608709 16 H 8.869986 8.387296 8.251435 8.017986 6.844401 17 H 5.436072 5.243647 5.551489 5.741967 4.676857 18 H 3.815786 3.050376 3.248653 3.264901 2.246240 19 C 5.635777 4.347523 3.226553 2.387377 2.363550 20 C 5.184510 3.783198 2.543240 1.537515 2.376225 21 O 6.237180 4.727324 3.671760 2.372835 3.044030 22 H 7.056861 5.585088 4.432882 3.216358 3.770246 23 H 5.230864 4.023014 2.621200 2.201069 3.293525 24 H 5.334751 4.286633 3.137449 2.824282 2.856624 25 H 6.724081 5.429612 4.281023 3.354602 3.282121 26 H 6.289258 4.857515 4.261963 3.008631 2.067383 27 H 4.205820 2.645576 2.153153 1.094249 2.051528 28 H 2.867421 2.079832 1.094944 2.173505 2.724265 29 H 2.965044 2.077808 1.095941 2.162788 3.378042 30 O 1.616630 2.472414 2.981790 4.284834 4.401908 31 H 2.172361 3.355951 3.908003 5.249338 5.357003 32 O 1.626970 2.577701 3.060548 4.492747 5.243987 33 H 2.152791 3.109483 3.762279 5.078618 5.856496 34 O 1.473311 2.581338 3.922541 4.959052 5.079597 6 7 8 9 10 6 C 0.000000 7 N 1.474797 0.000000 8 C 2.485029 1.357169 0.000000 9 C 3.730913 2.360624 1.362118 0.000000 10 C 4.165126 2.693791 2.377616 1.432367 0.000000 11 N 3.708551 2.392606 2.776369 2.428067 1.321681 12 C 2.463155 1.435465 2.439405 2.803049 2.330237 13 O 2.655521 2.281295 3.523818 4.027024 3.477148 14 N 5.531380 4.060583 3.629245 2.418924 1.367099 15 H 6.114718 4.649130 3.958823 2.621972 2.059585 16 H 6.017465 4.588189 4.395296 3.304686 2.022906 17 H 4.615538 3.347684 2.133027 1.083217 2.210721 18 H 2.640326 2.074077 1.082950 2.158407 3.396326 19 C 1.536232 2.522216 3.509045 4.667394 4.990348 20 C 2.391933 3.684808 4.429260 5.721070 6.283383 21 O 3.016849 4.469969 5.371184 6.681245 7.141204 22 H 3.410696 4.786563 5.836145 7.081369 7.370444 23 H 3.352526 4.487237 5.129488 6.361452 6.941495 24 H 2.169618 2.603104 3.335613 4.347183 4.697716 25 H 2.190222 3.033991 4.222869 5.250796 5.294847 26 H 1.093347 2.072420 3.199590 4.326000 4.552971 27 H 3.121038 4.345014 4.655346 6.004570 6.899458 28 H 3.296954 3.709989 3.568471 4.640404 5.625958 29 H 4.254401 5.088814 5.080794 6.261418 7.279124 30 O 5.179114 5.024701 4.158592 4.710095 5.990615 31 H 6.093023 5.824989 4.868819 5.215354 6.479291 32 O 6.302013 6.679894 6.110393 6.953687 8.222774 33 H 7.014381 7.454846 6.868689 7.721205 9.029886 34 O 6.300914 6.394504 5.487346 6.134182 7.552206 11 12 13 14 15 11 N 0.000000 12 C 1.365489 0.000000 13 O 2.300564 1.227312 0.000000 14 N 2.290441 3.557214 4.589936 0.000000 15 H 3.188649 4.369098 5.467236 1.009046 0.000000 16 H 2.428403 3.791293 4.637172 1.011217 1.721431 17 H 3.404965 3.885983 5.110199 2.700690 2.495061 18 H 3.856728 3.391726 4.354808 4.562442 4.744667 19 C 4.409798 3.154312 3.012516 6.305620 6.980408 20 C 5.829761 4.566968 4.431637 7.621895 8.204138 21 O 6.538148 5.192614 4.809509 8.499237 9.114447 22 H 6.621814 5.265959 4.679105 8.701583 9.397458 23 H 6.526264 5.326100 5.188534 8.235526 8.818062 24 H 4.263423 3.216626 3.309509 5.935656 6.594346 25 H 4.467527 3.188585 2.637751 6.557770 7.337977 26 H 3.901622 2.613344 2.471675 5.886501 6.508016 27 H 6.729159 5.566593 5.703474 8.232843 8.607288 28 H 5.749044 4.923933 5.424544 6.796980 7.131540 29 H 7.315576 6.334310 6.644408 8.498140 8.818057 30 O 6.635245 6.259443 7.115550 6.842073 6.824774 31 H 7.234564 6.991639 7.898312 7.182104 7.070129 32 O 8.671118 8.012793 8.637910 9.209182 9.251039 33 H 9.498285 8.822723 9.440067 10.013970 10.011144 34 O 8.242834 7.784430 8.623067 8.421321 8.240645 16 17 18 19 20 16 H 0.000000 17 H 3.689727 0.000000 18 H 5.392195 2.519196 0.000000 19 C 6.749291 5.541756 3.633762 0.000000 20 C 8.142891 6.462181 4.190216 1.531980 0.000000 21 O 8.930971 7.479932 5.170897 2.459113 1.422775 22 H 9.044018 7.953831 5.785195 2.601242 1.953151 23 H 8.777427 7.042592 4.848347 2.200584 1.100985 24 H 6.437246 5.150244 3.493480 1.096242 2.175814 25 H 6.849461 6.214689 4.535109 1.091474 2.214087 26 H 6.239731 5.259129 3.451242 2.181777 2.900919 27 H 8.880935 6.522205 4.003910 3.286820 2.174999 28 H 7.571421 4.989847 2.968141 2.997768 2.780943 29 H 9.259699 6.585148 4.337512 3.827542 2.830838 30 O 7.790778 4.474313 3.357160 5.332973 5.277707 31 H 8.152656 4.817871 4.134675 6.223724 6.205867 32 O 10.125279 6.838667 5.172677 6.191133 5.493323 33 H 10.942208 7.560745 5.878612 6.966160 6.148971 34 O 9.387278 5.768140 4.438715 6.803119 6.362000 21 22 23 24 25 21 O 0.000000 22 H 0.970216 0.000000 23 H 2.085700 2.391528 0.000000 24 H 3.381217 3.511838 2.425529 0.000000 25 H 2.667071 2.409110 2.755765 1.768812 0.000000 26 H 3.014453 3.294442 3.952419 3.041769 2.399810 27 H 2.405424 3.367442 2.778833 3.866211 4.122919 28 H 4.124439 4.729717 2.752210 2.551440 4.038581 29 H 3.834093 4.557300 2.527598 3.731275 4.787284 30 O 6.541060 7.228136 5.280026 4.760098 6.374278 31 H 7.488672 8.158837 6.141936 5.574407 7.241280 32 O 6.532898 7.299007 5.222593 5.829848 7.231520 33 H 7.062083 7.870026 5.894787 6.689856 8.006966 34 O 7.276842 8.156256 6.532394 6.593963 7.892770 26 27 28 29 30 26 H 0.000000 27 H 3.500162 0.000000 28 H 4.329133 3.071622 0.000000 29 H 5.082815 2.482657 1.784588 0.000000 30 O 6.202920 4.912060 2.558048 3.476390 0.000000 31 H 7.123465 5.857944 3.447874 4.287574 0.971317 32 O 7.227753 4.691966 3.297418 2.761827 2.511541 33 H 7.879948 5.090024 4.164452 3.378721 3.318864 34 O 7.099307 5.039364 4.240214 4.260476 2.653836 31 32 33 34 31 H 0.000000 32 O 2.786373 0.000000 33 H 3.492333 0.972031 0.000000 34 O 2.873984 2.603478 2.618035 0.000000 Stoichiometry C9H14N3O7P Framework group C1[X(C9H14N3O7P)] Deg. of freedom 96 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 3.415879 -1.224502 -0.058524 2 8 0 2.515754 0.000796 -0.548361 3 6 0 1.967219 0.961356 0.377746 4 6 0 1.042425 1.887171 -0.402176 5 8 0 0.006635 1.135840 -1.050364 6 6 0 -1.261236 1.410685 -0.477421 7 7 0 -1.982963 0.140970 -0.272582 8 6 0 -1.391399 -1.070457 -0.428807 9 6 0 -2.108352 -2.216290 -0.260255 10 6 0 -3.495616 -2.062819 0.061642 11 7 0 -4.088008 -0.890289 0.206852 12 6 0 -3.372556 0.264162 0.065669 13 8 0 -3.827526 1.395480 0.205014 14 7 0 -4.266897 -3.172975 0.265699 15 1 0 -3.965064 -4.061167 -0.106036 16 1 0 -5.264143 -3.012225 0.312818 17 1 0 -1.643359 -3.187868 -0.375044 18 1 0 -0.342289 -1.054810 -0.696957 19 6 0 -0.985922 2.183042 0.821685 20 6 0 0.329119 2.902579 0.505619 21 8 0 0.136453 4.076538 -0.274758 22 1 0 -0.473356 4.657929 0.206321 23 1 0 0.912421 3.126569 1.412126 24 1 0 -0.852405 1.480074 1.652200 25 1 0 -1.809197 2.852366 1.077690 26 1 0 -1.864811 2.006507 -1.167420 27 1 0 1.612444 2.406137 -1.178792 28 1 0 1.423444 0.433269 1.167894 29 1 0 2.786201 1.534095 0.827554 30 8 0 2.418054 -1.918050 1.007697 31 1 0 2.810054 -2.714856 1.401261 32 8 0 4.548317 -0.590431 0.922583 33 1 0 5.401654 -0.572606 0.457458 34 8 0 3.958964 -2.053474 -1.148712 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4142712 0.1954581 0.1411318 Standard basis: 6-31G(d) (6D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 332 symmetry adapted basis functions of A symmetry. 332 basis functions, 640 primitive gaussians, 332 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1840.7511874779 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 332 RedAO= T EigKep= 1.17D-03 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-13362/484748/Gau-9705.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000577 0.000343 -0.000192 Ang= -0.08 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) = -1383.63498227 A.U. after 9 cycles NFock= 9 Conv=0.89D-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 0.000009735 -0.000023069 0.000007540 2 8 0.000068690 -0.000091652 -0.000016589 3 6 -0.000044897 0.000071749 0.000011304 4 6 -0.000055628 -0.000046878 -0.000043861 5 8 0.000059218 -0.000048072 -0.000033123 6 6 -0.000040214 0.000101305 -0.000008785 7 7 0.000030232 -0.000005534 -0.000007157 8 6 -0.000001259 -0.000047097 -0.000010128 9 6 -0.000020637 0.000002409 -0.000032356 10 6 -0.000011729 0.000058326 0.000065971 11 7 0.000005699 -0.000026030 -0.000026962 12 6 -0.000036528 0.000023343 0.000025769 13 8 0.000002046 0.000008396 -0.000027274 14 7 0.000074439 -0.000045719 -0.000057559 15 1 -0.000028734 0.000003426 0.000016569 16 1 -0.000024629 0.000005192 0.000012291 17 1 0.000007159 0.000004056 0.000000940 18 1 0.000017336 0.000033381 -0.000028182 19 6 0.000019922 -0.000039010 0.000020107 20 6 0.000012436 0.000036183 0.000056455 21 8 -0.000000075 -0.000018289 -0.000022628 22 1 0.000002025 0.000008627 -0.000001013 23 1 0.000006354 -0.000004856 0.000005360 24 1 -0.000015470 0.000010658 -0.000020086 25 1 0.000004129 0.000000971 -0.000013841 26 1 -0.000010340 0.000006647 0.000009121 27 1 0.000013823 0.000008584 0.000008311 28 1 -0.000012608 -0.000033651 0.000001043 29 1 0.000012039 0.000003578 -0.000013999 30 8 -0.000032076 -0.000025480 0.000113721 31 1 0.000000931 0.000005437 0.000010960 32 8 0.000001843 0.000053666 -0.000003485 33 1 0.000019885 -0.000000865 -0.000012835 34 8 -0.000033112 0.000010268 0.000014400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113721 RMS 0.000032968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000202057 RMS 0.000043569 Search for a local minimum. Step number 34 out of a maximum of 192 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 DE= -3.98D-06 DEPred=-2.20D-06 R= 1.81D+00 TightC=F SS= 1.41D+00 RLast= 3.74D-02 DXNew= 2.8172D-01 1.1217D-01 Trust test= 1.81D+00 RLast= 3.74D-02 DXMaxT set to 1.68D-01 ITU= 1 -1 1 -1 1 1 1 1 -1 1 -1 1 1 -1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00005 0.00089 0.00220 0.00410 0.00418 Eigenvalues --- 0.00527 0.00580 0.01213 0.01329 0.01564 Eigenvalues --- 0.01625 0.01783 0.02013 0.02164 0.02317 Eigenvalues --- 0.02540 0.02762 0.02972 0.03159 0.03643 Eigenvalues --- 0.04428 0.05324 0.05420 0.05611 0.05795 Eigenvalues --- 0.05865 0.06027 0.06314 0.06850 0.07069 Eigenvalues --- 0.07340 0.07672 0.08256 0.09173 0.11278 Eigenvalues --- 0.12096 0.13012 0.13547 0.14047 0.15149 Eigenvalues --- 0.15408 0.15875 0.16002 0.16025 0.16080 Eigenvalues --- 0.16240 0.16362 0.16597 0.17232 0.18533 Eigenvalues --- 0.21010 0.21685 0.22360 0.22852 0.22986 Eigenvalues --- 0.24518 0.24783 0.25123 0.25314 0.25437 Eigenvalues --- 0.27891 0.29476 0.30090 0.30833 0.31844 Eigenvalues --- 0.34057 0.34077 0.34089 0.34186 0.34272 Eigenvalues --- 0.34386 0.34594 0.35259 0.35784 0.36658 Eigenvalues --- 0.37084 0.39361 0.41256 0.42186 0.42994 Eigenvalues --- 0.43665 0.45217 0.45307 0.45731 0.46285 Eigenvalues --- 0.47734 0.48411 0.48972 0.51160 0.51757 Eigenvalues --- 0.52953 0.53323 0.57015 0.62888 0.75557 Eigenvalues --- 0.90072 Eigenvalue 1 is 4.98D-05 Eigenvector: D10 D12 D11 D1 D2 1 -0.53751 -0.53280 -0.53024 -0.11922 -0.11893 D3 D70 D72 D85 D87 1 -0.11110 0.08532 0.07834 -0.07680 -0.07545 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.32909025D-04. 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 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.49908 0.00000 0.00000 0.50092 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.07273268 RMS(Int)= 0.00206723 Iteration 2 RMS(Cart)= 0.00371406 RMS(Int)= 0.00001807 Iteration 3 RMS(Cart)= 0.00000601 RMS(Int)= 0.00001770 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001770 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01855 -0.00013 -0.00050 0.00000 -0.00050 3.01806 R2 3.05499 -0.00003 -0.00008 0.00000 -0.00008 3.05491 R3 3.07453 0.00006 0.00000 0.00000 0.00000 3.07453 R4 2.78415 0.00002 0.00008 0.00000 0.00008 2.78423 R5 2.72621 -0.00009 0.00048 0.00000 0.00048 2.72669 R6 2.87875 -0.00012 -0.00041 0.00000 -0.00041 2.87834 R7 2.06914 0.00002 -0.00015 0.00000 -0.00015 2.06900 R8 2.07103 0.00001 -0.00020 0.00000 -0.00020 2.07083 R9 2.71062 -0.00008 0.00029 0.00000 0.00029 2.71091 R10 2.90548 0.00003 0.00000 0.00000 -0.00000 2.90548 R11 2.06783 -0.00000 -0.00003 0.00000 -0.00003 2.06780 R12 2.68001 -0.00012 -0.00012 0.00000 -0.00012 2.67990 R13 2.78696 0.00002 0.00066 0.00000 0.00066 2.78762 R14 2.90306 -0.00001 0.00089 0.00000 0.00090 2.90395 R15 2.06613 0.00001 -0.00006 0.00000 -0.00006 2.06606 R16 2.56468 0.00004 -0.00040 0.00000 -0.00040 2.56428 R17 2.71263 -0.00003 0.00078 0.00000 0.00078 2.71341 R18 2.57403 -0.00001 0.00037 0.00000 0.00037 2.57440 R19 2.04648 0.00003 -0.00044 0.00000 -0.00044 2.04604 R20 2.70678 0.00001 -0.00074 0.00000 -0.00074 2.70604 R21 2.04698 -0.00000 -0.00006 0.00000 -0.00006 2.04693 R22 2.49762 -0.00001 -0.00055 0.00000 -0.00055 2.49707 R23 2.58344 0.00005 0.00230 0.00000 0.00230 2.58575 R24 2.58040 0.00002 0.00019 0.00000 0.00019 2.58059 R25 2.31928 -0.00002 -0.00032 0.00000 -0.00032 2.31897 R26 1.90682 0.00001 0.00057 0.00000 0.00057 1.90740 R27 1.91092 -0.00000 0.00048 0.00000 0.00048 1.91140 R28 2.89502 0.00002 0.00032 0.00000 0.00033 2.89535 R29 2.07160 0.00000 -0.00019 0.00000 -0.00019 2.07141 R30 2.06259 -0.00001 0.00007 0.00000 0.00007 2.06265 R31 2.68865 -0.00003 0.00003 0.00000 0.00003 2.68869 R32 2.08056 0.00000 0.00003 0.00000 0.00003 2.08059 R33 1.83344 -0.00000 -0.00003 0.00000 -0.00003 1.83341 R34 1.83552 -0.00001 -0.00014 0.00000 -0.00014 1.83538 R35 1.83687 -0.00001 -0.00015 0.00000 -0.00015 1.83672 A1 1.75536 -0.00020 -0.00097 0.00000 -0.00097 1.75440 A2 1.85271 0.00005 -0.00216 0.00000 -0.00217 1.85055 A3 1.99590 0.00002 0.00298 0.00000 0.00298 1.99888 A4 1.77123 0.00008 0.00266 0.00000 0.00266 1.77389 A5 2.06481 0.00005 -0.00269 0.00000 -0.00269 2.06212 A6 1.99207 -0.00001 -0.00002 0.00000 -0.00002 1.99205 A7 2.12722 -0.00003 0.00166 0.00000 0.00166 2.12887 A8 1.88264 -0.00016 -0.00091 0.00000 -0.00091 1.88173 A9 1.90811 0.00003 0.00333 0.00000 0.00333 1.91144 A10 1.90424 0.00006 -0.00259 0.00000 -0.00260 1.90165 A11 1.94022 -0.00005 -0.00203 0.00000 -0.00203 1.93819 A12 1.92429 0.00012 0.00217 0.00000 0.00217 1.92646 A13 1.90391 -0.00001 0.00004 0.00000 0.00004 1.90395 A14 1.92985 -0.00015 -0.00104 0.00000 -0.00104 1.92881 A15 1.96137 0.00007 0.00114 0.00000 0.00113 1.96251 A16 1.91278 0.00004 0.00003 0.00000 0.00003 1.91281 A17 1.85222 0.00005 0.00072 0.00000 0.00072 1.85294 A18 1.87954 0.00003 -0.00020 0.00000 -0.00020 1.87934 A19 1.92570 -0.00004 -0.00070 0.00000 -0.00070 1.92500 A20 1.94066 -0.00001 0.00092 0.00000 0.00094 1.94161 A21 1.90367 -0.00004 0.00076 0.00000 0.00076 1.90443 A22 1.85339 0.00004 0.00120 0.00000 0.00121 1.85461 A23 1.92216 -0.00001 -0.00107 0.00000 -0.00108 1.92109 A24 1.98569 -0.00004 -0.00127 0.00000 -0.00127 1.98442 A25 1.86155 0.00004 -0.00037 0.00000 -0.00037 1.86118 A26 1.93760 0.00001 0.00072 0.00000 0.00072 1.93832 A27 2.14027 -0.00001 0.00086 0.00000 0.00086 2.14114 A28 2.01815 0.00001 -0.00086 0.00000 -0.00086 2.01729 A29 2.12431 0.00000 -0.00012 0.00000 -0.00012 2.12420 A30 2.10274 0.00001 -0.00014 0.00000 -0.00014 2.10260 A31 2.02402 -0.00001 0.00104 0.00000 0.00104 2.02506 A32 2.15639 -0.00000 -0.00089 0.00000 -0.00089 2.15551 A33 2.03471 -0.00002 0.00019 0.00000 0.00019 2.03491 A34 2.11234 0.00001 -0.00035 0.00000 -0.00035 2.11198 A35 2.13610 0.00001 0.00018 0.00000 0.00018 2.13627 A36 2.15777 0.00002 0.00024 0.00000 0.00024 2.15800 A37 2.08627 -0.00001 -0.00021 0.00000 -0.00021 2.08606 A38 2.03884 -0.00000 -0.00007 0.00000 -0.00007 2.03878 A39 2.09883 -0.00001 -0.00001 0.00000 -0.00001 2.09882 A40 2.04768 -0.00000 -0.00013 0.00000 -0.00013 2.04756 A41 2.05411 -0.00001 -0.00011 0.00000 -0.00011 2.05400 A42 2.18139 0.00001 0.00024 0.00000 0.00024 2.18163 A43 2.08408 -0.00002 -0.00498 0.00000 -0.00486 2.07923 A44 2.02000 -0.00001 -0.00492 0.00000 -0.00479 2.01520 A45 2.03990 0.00001 -0.00544 0.00000 -0.00530 2.03461 A46 1.78800 -0.00001 0.00239 0.00000 0.00242 1.79042 A47 1.91781 -0.00002 0.00069 0.00000 0.00069 1.91850 A48 1.95139 0.00002 -0.00105 0.00000 -0.00107 1.95033 A49 1.93150 -0.00002 0.00103 0.00000 0.00103 1.93253 A50 1.99088 0.00001 -0.00243 0.00000 -0.00243 1.98845 A51 1.88326 0.00000 -0.00045 0.00000 -0.00044 1.88282 A52 1.78223 -0.00006 0.00157 0.00000 0.00158 1.78381 A53 1.85866 -0.00000 0.00011 0.00000 0.00011 1.85877 A54 1.95487 0.00004 -0.00073 0.00000 -0.00074 1.95414 A55 1.96542 0.00005 0.00073 0.00000 0.00073 1.96615 A56 1.96109 -0.00002 -0.00144 0.00000 -0.00145 1.95964 A57 1.93422 -0.00001 -0.00007 0.00000 -0.00006 1.93416 A58 1.88346 0.00000 -0.00017 0.00000 -0.00017 1.88328 A59 1.94988 -0.00000 0.00300 0.00000 0.00300 1.95288 A60 1.90672 0.00003 -0.00041 0.00000 -0.00041 1.90631 D1 0.97365 0.00007 0.02252 0.00000 0.02252 0.99618 D2 -0.86527 0.00004 0.02059 0.00000 0.02059 -0.84468 D3 -3.07762 -0.00000 0.02023 0.00000 0.02023 -3.05739 D4 3.12049 -0.00004 -0.03892 0.00000 -0.03892 3.08156 D5 -1.25908 -0.00002 -0.04077 0.00000 -0.04077 -1.29984 D6 0.93457 0.00006 -0.04036 0.00000 -0.04036 0.89422 D7 -1.84115 -0.00009 -0.00947 0.00000 -0.00947 -1.85062 D8 2.61462 0.00009 -0.00874 0.00000 -0.00874 2.60588 D9 0.37350 -0.00002 -0.00730 0.00000 -0.00730 0.36620 D10 -3.03073 0.00016 0.08693 0.00000 0.08692 -2.94381 D11 -0.91882 0.00003 0.08586 0.00000 0.08586 -0.83296 D12 1.16200 0.00007 0.08633 0.00000 0.08633 1.24832 D13 1.01242 -0.00006 0.01499 0.00000 0.01499 1.02742 D14 3.07856 -0.00006 0.01594 0.00000 0.01594 3.09450 D15 -1.05688 -0.00003 0.01585 0.00000 0.01585 -1.04103 D16 -1.07932 0.00003 0.01270 0.00000 0.01270 -1.06662 D17 0.98682 0.00003 0.01364 0.00000 0.01365 1.00047 D18 3.13456 0.00005 0.01355 0.00000 0.01356 -3.13507 D19 3.09016 -0.00001 0.01254 0.00000 0.01254 3.10270 D20 -1.12689 -0.00001 0.01349 0.00000 0.01349 -1.11340 D21 1.02085 0.00002 0.01340 0.00000 0.01340 1.03425 D22 1.95433 0.00002 -0.00151 0.00000 -0.00151 1.95281 D23 -0.17721 -0.00000 -0.00274 0.00000 -0.00274 -0.17995 D24 -2.23944 -0.00000 -0.00220 0.00000 -0.00220 -2.24164 D25 -1.62628 0.00010 -0.00437 0.00000 -0.00437 -1.63065 D26 2.59268 0.00007 -0.00595 0.00000 -0.00595 2.58673 D27 0.47558 0.00007 -0.00551 0.00000 -0.00551 0.47008 D28 0.48506 -0.00001 -0.00452 0.00000 -0.00452 0.48054 D29 -1.57916 -0.00004 -0.00609 0.00000 -0.00609 -1.58525 D30 2.58692 -0.00005 -0.00565 0.00000 -0.00565 2.58127 D31 2.51644 0.00003 -0.00471 0.00000 -0.00470 2.51173 D32 0.45221 0.00000 -0.00628 0.00000 -0.00628 0.44593 D33 -1.66489 -0.00000 -0.00584 0.00000 -0.00584 -1.67072 D34 -2.35676 0.00005 0.00926 0.00000 0.00926 -2.34750 D35 -0.21015 0.00000 0.00889 0.00000 0.00889 -0.20126 D36 1.88909 0.00003 0.00987 0.00000 0.00988 1.89896 D37 0.16337 0.00003 -0.00335 0.00000 -0.00334 0.16003 D38 -2.94630 0.00002 0.00037 0.00000 0.00037 -2.94593 D39 -1.90203 0.00003 -0.00458 0.00000 -0.00459 -1.90662 D40 1.27148 0.00003 -0.00086 0.00000 -0.00087 1.27061 D41 2.23891 0.00001 -0.00442 0.00000 -0.00442 2.23449 D42 -0.87076 0.00001 -0.00071 0.00000 -0.00071 -0.87147 D43 0.50696 -0.00000 -0.01126 0.00000 -0.01126 0.49570 D44 -1.54651 0.00003 -0.01402 0.00000 -0.01402 -1.56053 D45 2.64598 0.00002 -0.01323 0.00000 -0.01323 2.63275 D46 2.60101 -0.00005 -0.01025 0.00000 -0.01025 2.59076 D47 0.54754 -0.00002 -0.01301 0.00000 -0.01301 0.53452 D48 -1.54315 -0.00002 -0.01223 0.00000 -0.01223 -1.55538 D49 -1.58224 -0.00002 -0.01109 0.00000 -0.01110 -1.59333 D50 2.64747 0.00001 -0.01385 0.00000 -0.01386 2.63362 D51 0.55679 0.00001 -0.01307 0.00000 -0.01307 0.54372 D52 -3.11339 -0.00000 0.00274 0.00000 0.00274 -3.11065 D53 0.01993 0.00001 0.00450 0.00000 0.00449 0.02442 D54 -0.00562 0.00000 -0.00121 0.00000 -0.00121 -0.00684 D55 3.12769 0.00002 0.00054 0.00000 0.00054 3.12824 D56 3.09388 0.00001 -0.00158 0.00000 -0.00159 3.09229 D57 -0.04688 -0.00001 -0.00086 0.00000 -0.00086 -0.04774 D58 -0.01612 0.00000 0.00207 0.00000 0.00207 -0.01405 D59 3.12631 -0.00001 0.00280 0.00000 0.00280 3.12911 D60 0.01750 -0.00000 -0.00008 0.00000 -0.00008 0.01742 D61 -3.13306 0.00001 0.00198 0.00000 0.00198 -3.13108 D62 -3.11517 -0.00002 -0.00198 0.00000 -0.00198 -3.11714 D63 0.01746 -0.00001 0.00008 0.00000 0.00008 0.01755 D64 -0.00862 -0.00000 0.00053 0.00000 0.00053 -0.00809 D65 -3.12280 0.00000 0.00227 0.00000 0.00227 -3.12053 D66 -3.14111 -0.00001 -0.00156 0.00000 -0.00156 3.14051 D67 0.02789 -0.00000 0.00018 0.00000 0.00018 0.02807 D68 -0.01337 0.00000 0.00037 0.00000 0.00037 -0.01300 D69 3.10150 -0.00000 -0.00133 0.00000 -0.00133 3.10017 D70 -0.36181 -0.00003 -0.02189 0.00000 -0.02193 -0.38374 D71 -2.94452 0.00002 0.00615 0.00000 0.00619 -2.93833 D72 2.80536 -0.00002 -0.02028 0.00000 -0.02031 2.78505 D73 0.22264 0.00003 0.00777 0.00000 0.00781 0.23045 D74 0.02495 -0.00000 -0.00161 0.00000 -0.00161 0.02334 D75 -3.11755 0.00001 -0.00239 0.00000 -0.00239 -3.11994 D76 -0.58988 0.00004 0.00929 0.00000 0.00928 -0.58059 D77 1.39674 0.00002 0.01059 0.00000 0.01059 1.40733 D78 -2.68740 0.00004 0.00992 0.00000 0.00992 -2.67748 D79 1.45383 0.00000 0.01184 0.00000 0.01184 1.46567 D80 -2.84274 -0.00001 0.01314 0.00000 0.01314 -2.82959 D81 -0.64370 0.00000 0.01247 0.00000 0.01247 -0.63122 D82 -2.70193 0.00000 0.01029 0.00000 0.01028 -2.69165 D83 -0.71531 -0.00001 0.01159 0.00000 0.01159 -0.70373 D84 1.48373 0.00000 0.01092 0.00000 0.01091 1.49464 D85 2.93403 -0.00002 0.01265 0.00000 0.01266 2.94669 D86 0.99453 0.00002 0.01038 0.00000 0.01037 1.00490 D87 -1.21893 0.00001 0.01179 0.00000 0.01179 -1.20714 Item Value Threshold Converged? Maximum Force 0.000202 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.415017 0.001800 NO RMS Displacement 0.073892 0.001200 NO Predicted change in Energy=-1.986506D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.174538 0.049288 -0.073521 2 8 0 0.163325 0.161426 1.519583 3 6 0 1.381888 0.208813 2.290834 4 6 0 1.012455 0.028421 3.757452 5 8 0 0.334831 -1.220440 3.955226 6 6 0 1.127876 -2.121441 4.710471 7 7 0 1.091551 -3.450097 4.070620 8 6 0 0.542008 -3.659579 2.847731 9 6 0 0.500636 -4.912471 2.314395 10 6 0 1.039991 -5.968808 3.116767 11 7 0 1.568495 -5.782432 4.313440 12 6 0 1.637746 -4.527348 4.847113 13 8 0 2.128633 -4.252345 5.937658 14 7 0 1.051637 -7.247250 2.629177 15 1 0 0.407569 -7.498541 1.893774 16 1 0 1.271582 -7.967996 3.303877 17 1 0 0.072776 -5.088138 1.334920 18 1 0 0.146416 -2.784134 2.348352 19 6 0 2.534323 -1.505760 4.776120 20 6 0 2.246562 -0.004350 4.673889 21 8 0 1.843249 0.562058 5.915203 22 1 0 2.545255 0.391761 6.562868 23 1 0 3.092751 0.554606 4.245243 24 1 0 3.131000 -1.845449 3.921650 25 1 0 3.060088 -1.794699 5.687974 26 1 0 0.705775 -2.244419 5.711491 27 1 0 0.332057 0.828093 4.065556 28 1 0 2.058237 -0.584077 1.955262 29 1 0 1.863929 1.180595 2.135495 30 8 0 1.032944 -1.306701 -0.267908 31 1 0 1.097415 -1.563665 -1.202318 32 8 0 1.222489 1.178818 -0.596010 33 1 0 0.727315 1.919500 -0.984441 34 8 0 -1.156135 0.125624 -0.701414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.597086 0.000000 3 C 2.659572 1.442903 0.000000 4 C 3.921594 2.397242 1.523151 0.000000 5 O 4.227139 2.805587 2.430903 1.434553 0.000000 6 C 5.339242 4.040248 3.368865 2.354458 1.418140 7 N 5.500955 4.518018 4.079161 3.493482 2.357395 8 C 4.735446 4.062937 3.997498 3.827566 2.686795 9 C 5.516116 5.146837 5.196606 5.172696 4.043626 10 C 6.866180 6.395256 6.241960 6.031417 4.873117 11 N 7.429502 6.716367 6.326198 5.863814 4.739412 12 C 6.877443 5.935568 5.388065 4.725821 3.664519 13 O 7.645705 6.546998 5.810239 4.931947 4.042303 14 N 7.830284 7.543791 7.471039 7.362739 6.212460 15 H 7.803478 7.672989 7.778834 7.777811 6.608285 16 H 8.768533 8.396394 8.240063 8.013461 6.843338 17 H 5.327965 5.253591 5.539426 5.738539 4.679077 18 H 3.727538 3.059978 3.238430 3.262828 2.250040 19 C 5.613001 4.359607 3.231797 2.389033 2.364962 20 C 5.180161 3.783781 2.544022 1.537514 2.376987 21 O 6.237976 4.722724 3.670652 2.372947 3.048628 22 H 7.055442 5.582237 4.431384 3.217429 3.779546 23 H 5.236702 4.020616 2.620370 2.200555 3.292571 24 H 5.319031 4.313301 3.152609 2.833122 2.865366 25 H 6.702351 5.439958 4.286137 3.353130 3.280125 26 H 6.245772 4.863582 4.263375 3.012992 2.066543 27 H 4.214655 2.637213 2.152973 1.094233 2.051504 28 H 2.839971 2.082374 1.094866 2.171797 2.715684 29 H 3.002274 2.076080 1.095835 2.164084 3.378540 30 O 1.616587 2.471186 2.994280 4.241049 4.281316 31 H 2.174281 3.355177 3.927431 5.209729 5.224901 32 O 1.626971 2.575393 3.049621 4.507788 5.220931 33 H 2.152448 3.111117 3.752645 5.113026 5.866308 34 O 1.473352 2.583618 3.924542 4.959205 5.071406 6 7 8 9 10 6 C 0.000000 7 N 1.475146 0.000000 8 C 2.485742 1.356959 0.000000 9 C 3.731549 2.360517 1.362312 0.000000 10 C 4.165315 2.693771 2.377584 1.431975 0.000000 11 N 3.708725 2.392954 2.776416 2.427619 1.321393 12 C 2.463134 1.435877 2.439507 2.802855 2.330067 13 O 2.654855 2.281441 3.523691 4.026682 3.476897 14 N 5.532768 4.061739 3.630271 2.419480 1.368318 15 H 6.112760 4.647192 3.957996 2.621706 2.058095 16 H 6.015095 4.586036 4.393496 3.302979 2.021237 17 H 4.616154 3.347407 2.132969 1.083187 2.210444 18 H 2.642353 2.074365 1.082717 2.157879 3.395745 19 C 1.536706 2.521858 3.510975 4.669224 4.990519 20 C 2.394759 3.683905 4.427309 5.718839 6.281338 21 O 3.027260 4.479389 5.378182 6.688714 7.150432 22 H 3.428778 4.804626 5.850522 7.096821 7.389064 23 H 3.352372 4.480284 5.120419 6.351076 6.931249 24 H 2.170464 2.599315 3.338750 4.348414 4.692786 25 H 2.189912 3.038308 4.229123 5.258548 5.302365 26 H 1.093313 2.072423 3.198534 4.324447 4.551413 27 H 3.122338 4.345085 4.654716 6.004087 6.899220 28 H 3.289413 3.690974 3.543186 4.614118 5.601896 29 H 4.251555 5.077853 5.067746 6.246281 7.263315 30 O 5.045501 4.839463 3.935005 4.466903 5.761191 31 H 5.939118 5.600226 4.593934 4.892639 6.169528 32 O 6.249752 6.574300 5.977666 6.789354 8.056461 33 H 6.994403 7.383690 6.770968 7.590094 8.896240 34 O 6.289237 6.372611 5.459659 6.101016 7.519546 11 12 13 14 15 11 N 0.000000 12 C 1.365591 0.000000 13 O 2.300653 1.227145 0.000000 14 N 2.291196 3.558178 4.590798 0.000000 15 H 3.185524 4.366181 5.463776 1.009350 0.000000 16 H 2.425709 3.788629 4.634372 1.011470 1.719098 17 H 3.404526 3.885758 5.109823 2.700932 2.496887 18 H 3.856640 3.392147 4.355220 4.562641 4.743467 19 C 4.408721 3.152600 3.009565 6.306539 6.981721 20 C 5.828888 4.567076 4.433563 7.620256 8.202063 21 O 6.549328 5.204335 4.822906 8.509402 9.121750 22 H 6.643392 5.288197 4.704485 8.721199 9.414192 23 H 6.518134 5.320296 5.186576 8.224767 8.808677 24 H 4.253793 3.206068 3.295781 5.930741 6.594452 25 H 4.473948 3.193348 2.640071 6.566615 7.346130 26 H 3.900817 2.612946 2.471324 5.886306 6.501514 27 H 6.729731 5.567442 5.704673 8.233599 8.605532 28 H 5.729201 4.908054 5.414851 6.772391 7.109029 29 H 7.301677 6.323342 6.636517 8.481281 8.803796 30 O 6.427110 6.074685 6.956034 6.609355 6.588083 31 H 6.960137 6.758032 7.698809 6.854603 6.729370 32 O 8.525340 7.896857 8.544439 9.023837 9.064197 33 H 9.385888 8.740581 9.379276 9.858637 9.853215 34 O 8.214469 7.761576 8.604277 8.386082 8.204149 16 17 18 19 20 16 H 0.000000 17 H 3.688836 0.000000 18 H 5.389940 2.518115 0.000000 19 C 6.747037 5.543871 3.637361 0.000000 20 C 8.139238 6.459022 4.188786 1.532153 0.000000 21 O 8.939108 7.485872 5.176743 2.459871 1.422793 22 H 9.062495 7.967050 5.796799 2.606372 1.953040 23 H 8.765705 7.030704 4.840069 2.199723 1.101002 24 H 6.428426 5.153536 3.502018 1.096143 2.176635 25 H 6.855091 6.222527 4.541094 1.091509 2.212588 26 H 6.235068 5.257547 3.451793 2.182687 2.910078 27 H 8.878854 6.521150 4.003928 3.286601 2.174479 28 H 7.547175 4.961194 2.941059 3.005561 2.786123 29 H 9.241900 6.568574 4.325996 3.826073 2.827357 30 O 7.562238 4.217849 3.132660 5.266496 5.252652 31 H 7.832725 4.461992 3.873139 6.148966 6.187230 32 O 9.943628 6.657707 5.052939 6.147165 5.497312 33 H 10.791130 7.410456 5.793887 6.941307 6.166523 34 O 9.351088 5.730636 4.411848 6.803254 6.363106 21 22 23 24 25 21 O 0.000000 22 H 0.970198 0.000000 23 H 2.085683 2.386976 0.000000 24 H 3.380628 3.510590 2.422074 0.000000 25 H 2.662074 2.410623 2.757131 1.768475 0.000000 26 H 3.035072 3.325353 3.960060 3.040464 2.396996 27 H 2.403262 3.365293 2.780021 3.873321 4.117454 28 H 4.128072 4.734921 2.758774 2.570712 4.049993 29 H 3.830041 4.548418 2.520497 3.735340 4.785737 30 O 6.509971 7.199401 5.298661 4.716406 6.310308 31 H 7.465526 8.137447 6.176113 5.519956 7.168095 32 O 6.569751 7.322479 5.227356 5.761757 7.190759 33 H 7.119904 7.912065 5.899815 6.634928 7.984875 34 O 7.277801 8.157261 6.535019 6.605858 7.892303 26 27 28 29 30 26 H 0.000000 27 H 3.505581 0.000000 28 H 4.323788 3.070385 0.000000 29 H 5.085253 2.489182 1.784463 0.000000 30 O 6.061317 4.881343 2.552626 3.557180 0.000000 31 H 6.958273 5.835819 3.442831 4.388565 0.971241 32 O 7.195145 4.758790 3.211738 2.805809 2.514236 33 H 7.885061 5.181686 4.084251 3.401745 3.318916 34 O 7.085842 5.043033 4.230105 4.275722 2.651707 31 32 33 34 31 H 0.000000 32 O 2.811488 0.000000 33 H 3.509542 0.971950 0.000000 34 O 2.860610 2.603494 2.616386 0.000000 Stoichiometry C9H14N3O7P Framework group C1[X(C9H14N3O7P)] Deg. of freedom 96 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 3.367026 -1.236207 -0.060481 2 8 0 2.555183 0.049682 -0.548422 3 6 0 1.982759 0.990910 0.383452 4 6 0 1.056369 1.914447 -0.396849 5 8 0 0.027598 1.158623 -1.051298 6 6 0 -1.244379 1.421738 -0.482120 7 7 0 -1.953416 0.145195 -0.272931 8 6 0 -1.351051 -1.061078 -0.425900 9 6 0 -2.058400 -2.212928 -0.256209 10 6 0 -3.447071 -2.071193 0.063253 11 7 0 -4.050305 -0.904089 0.204865 12 6 0 -3.345328 0.256651 0.061585 13 8 0 -3.811105 1.384075 0.195194 14 7 0 -4.208636 -3.188850 0.270993 15 1 0 -3.903486 -4.070100 -0.115103 16 1 0 -5.207342 -3.033476 0.309947 17 1 0 -1.584071 -3.180452 -0.366676 18 1 0 -0.301483 -1.037826 -0.690745 19 6 0 -0.982090 2.202401 0.815277 20 6 0 0.334318 2.924473 0.510036 21 8 0 0.146228 4.102008 -0.266092 22 1 0 -0.459214 4.685055 0.218449 23 1 0 0.910761 3.144717 1.421853 24 1 0 -0.857210 1.505266 1.651900 25 1 0 -1.808689 2.872597 1.058100 26 1 0 -1.852424 2.007359 -1.176858 27 1 0 1.626542 2.438456 -1.169935 28 1 0 1.434253 0.448699 1.160549 29 1 0 2.790526 1.566004 0.849965 30 8 0 2.255897 -1.950705 0.871311 31 1 0 2.568810 -2.801265 1.220512 32 8 0 4.430778 -0.701753 1.048493 33 1 0 5.322223 -0.698228 0.661193 34 8 0 3.974316 -2.024683 -1.146884 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4093672 0.2002960 0.1429943 Standard basis: 6-31G(d) (6D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 332 symmetry adapted basis functions of A symmetry. 332 basis functions, 640 primitive gaussians, 332 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1845.1181831242 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 332 RedAO= T EigKep= 1.17D-03 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-13362/484748/Gau-9705.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999993 -0.002871 0.002307 0.001179 Ang= -0.44 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) = -1383.63500588 A.U. after 12 cycles NFock= 12 Conv=0.31D-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 0.000049580 0.000341001 0.000100949 2 8 -0.000007836 -0.000099557 -0.000103568 3 6 -0.000162648 0.000100321 -0.000138127 4 6 -0.000019904 -0.000164036 0.000077172 5 8 0.000119182 -0.000066113 -0.000077774 6 6 -0.000011705 0.000352614 -0.000028175 7 7 -0.000011997 -0.000237936 0.000194043 8 6 0.000041994 -0.000059030 -0.000073792 9 6 -0.000018952 0.000126662 -0.000022429 10 6 0.000016837 -0.000228360 -0.000145947 11 7 0.000068929 -0.000004447 0.000091157 12 6 -0.000199902 0.000169123 -0.000156045 13 8 0.000096318 -0.000009926 0.000049704 14 7 -0.000132852 0.000067942 0.000151088 15 1 0.000080755 0.000044951 -0.000051024 16 1 0.000027648 0.000009166 -0.000008200 17 1 -0.000009895 -0.000021028 0.000006195 18 1 0.000027125 0.000096824 -0.000056994 19 6 -0.000029716 -0.000043607 0.000171178 20 6 -0.000009455 0.000039842 -0.000001952 21 8 -0.000012980 -0.000041966 -0.000083115 22 1 -0.000017548 -0.000036879 0.000024575 23 1 -0.000005302 0.000042325 0.000056829 24 1 -0.000062372 0.000042912 -0.000104406 25 1 0.000042575 -0.000072634 -0.000095460 26 1 0.000029617 -0.000003529 0.000026959 27 1 0.000031010 0.000041559 -0.000044156 28 1 0.000047673 -0.000043299 -0.000012761 29 1 -0.000001731 0.000000828 0.000012621 30 8 0.000136800 -0.000487954 0.000285032 31 1 -0.000009922 0.000285932 -0.000071832 32 8 0.000032675 -0.000144494 -0.000027560 33 1 0.000009880 0.000051449 -0.000026653 34 8 -0.000133880 -0.000048660 0.000082467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487954 RMS 0.000114826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000463153 RMS 0.000083689 Search for a local minimum. Step number 35 out of a maximum of 192 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 DE= -2.36D-05 DEPred=-1.99D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.88D-01 DXNew= 2.8172D-01 5.6377D-01 Trust test= 1.19D+00 RLast= 1.88D-01 DXMaxT set to 2.82D-01 ITU= 1 1 -1 1 -1 1 1 1 1 -1 1 -1 1 1 -1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00005 0.00116 0.00184 0.00275 0.00459 Eigenvalues --- 0.00558 0.00732 0.01242 0.01431 0.01565 Eigenvalues --- 0.01672 0.01829 0.02014 0.02217 0.02320 Eigenvalues --- 0.02527 0.02765 0.02982 0.03158 0.03639 Eigenvalues --- 0.04430 0.05308 0.05402 0.05610 0.05703 Eigenvalues --- 0.05866 0.06016 0.06309 0.06866 0.07006 Eigenvalues --- 0.07312 0.07652 0.08296 0.09189 0.11257 Eigenvalues --- 0.12087 0.12874 0.13359 0.14027 0.14678 Eigenvalues --- 0.15238 0.15761 0.16007 0.16021 0.16037 Eigenvalues --- 0.16218 0.16536 0.16561 0.17324 0.18531 Eigenvalues --- 0.20667 0.21419 0.21874 0.22368 0.22846 Eigenvalues --- 0.23622 0.24784 0.25110 0.25130 0.25363 Eigenvalues --- 0.27783 0.29565 0.30153 0.30767 0.31828 Eigenvalues --- 0.34049 0.34078 0.34088 0.34185 0.34271 Eigenvalues --- 0.34380 0.34590 0.35271 0.35782 0.36629 Eigenvalues --- 0.37382 0.39343 0.41246 0.42208 0.42836 Eigenvalues --- 0.43664 0.45232 0.45359 0.45755 0.46386 Eigenvalues --- 0.47710 0.48362 0.49059 0.50868 0.51841 Eigenvalues --- 0.52827 0.52987 0.57019 0.62887 0.75528 Eigenvalues --- 0.90083 Eigenvalue 1 is 5.49D-05 Eigenvector: D10 D12 D11 D1 D2 1 -0.52366 -0.52222 -0.51857 -0.11286 -0.10569 D3 D8 D7 D9 D85 1 -0.10342 0.09098 0.09071 0.08203 -0.07994 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.18359857D-04. 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 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.75477 0.00000 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.24523 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00851660 RMS(Int)= 0.00001229 Iteration 2 RMS(Cart)= 0.00003082 RMS(Int)= 0.00000747 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000747 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01806 -0.00034 0.00030 0.00000 0.00030 3.01835 R2 3.05491 0.00021 -0.00004 0.00000 -0.00004 3.05487 R3 3.07453 -0.00002 -0.00012 0.00000 -0.00012 3.07440 R4 2.78423 0.00008 0.00005 0.00000 0.00005 2.78428 R5 2.72669 -0.00019 0.00011 0.00000 0.00011 2.72680 R6 2.87834 -0.00011 0.00024 0.00000 0.00024 2.87857 R7 2.06900 0.00006 0.00003 0.00000 0.00003 2.06903 R8 2.07083 -0.00000 -0.00000 0.00000 -0.00000 2.07083 R9 2.71091 -0.00019 -0.00009 0.00000 -0.00009 2.71083 R10 2.90548 -0.00001 -0.00042 0.00000 -0.00042 2.90506 R11 2.06780 -0.00000 -0.00008 0.00000 -0.00008 2.06772 R12 2.67990 -0.00022 -0.00007 0.00000 -0.00006 2.67983 R13 2.78762 0.00005 0.00043 0.00000 0.00043 2.78805 R14 2.90395 -0.00010 0.00041 0.00000 0.00041 2.90437 R15 2.06606 0.00001 -0.00008 0.00000 -0.00008 2.06598 R16 2.56428 0.00007 0.00001 0.00000 0.00001 2.56429 R17 2.71341 -0.00017 -0.00013 0.00000 -0.00013 2.71328 R18 2.57440 -0.00003 -0.00002 0.00000 -0.00002 2.57437 R19 2.04604 0.00009 0.00007 0.00000 0.00007 2.04611 R20 2.70604 0.00008 0.00004 0.00000 0.00004 2.70608 R21 2.04693 0.00000 -0.00001 0.00000 -0.00001 2.04692 R22 2.49707 0.00009 0.00002 0.00000 0.00002 2.49709 R23 2.58575 -0.00015 0.00000 0.00000 0.00000 2.58575 R24 2.58059 0.00002 -0.00001 0.00000 -0.00001 2.58058 R25 2.31897 0.00008 0.00007 0.00000 0.00007 2.31904 R26 1.90740 -0.00003 0.00003 0.00000 0.00003 1.90743 R27 1.91140 -0.00001 0.00003 0.00000 0.00003 1.91144 R28 2.89535 0.00002 -0.00002 0.00000 -0.00003 2.89532 R29 2.07141 0.00003 -0.00004 0.00000 -0.00004 2.07137 R30 2.06265 -0.00004 -0.00000 0.00000 -0.00000 2.06265 R31 2.68869 -0.00007 0.00007 0.00000 0.00007 2.68875 R32 2.08059 -0.00000 0.00001 0.00000 0.00001 2.08060 R33 1.83341 0.00001 -0.00002 0.00000 -0.00002 1.83339 R34 1.83538 -0.00001 0.00007 0.00000 0.00007 1.83544 R35 1.83672 0.00005 0.00003 0.00000 0.00003 1.83675 A1 1.75440 -0.00014 -0.00042 0.00000 -0.00042 1.75398 A2 1.85055 0.00016 0.00033 0.00000 0.00033 1.85088 A3 1.99888 -0.00009 -0.00013 0.00000 -0.00013 1.99875 A4 1.77389 -0.00010 0.00022 0.00000 0.00022 1.77411 A5 2.06212 0.00006 0.00016 0.00000 0.00016 2.06228 A6 1.99205 0.00011 -0.00013 0.00000 -0.00013 1.99192 A7 2.12887 -0.00021 -0.00052 0.00000 -0.00052 2.12835 A8 1.88173 -0.00020 -0.00016 0.00000 -0.00016 1.88158 A9 1.91144 0.00004 -0.00026 0.00000 -0.00026 1.91117 A10 1.90165 0.00010 0.00022 0.00000 0.00022 1.90187 A11 1.93819 -0.00006 0.00022 0.00000 0.00022 1.93841 A12 1.92646 0.00013 0.00014 0.00000 0.00014 1.92660 A13 1.90395 -0.00002 -0.00016 0.00000 -0.00016 1.90379 A14 1.92881 -0.00019 0.00068 0.00000 0.00067 1.92948 A15 1.96251 0.00011 -0.00002 0.00000 -0.00003 1.96247 A16 1.91281 0.00002 -0.00002 0.00000 -0.00002 1.91279 A17 1.85294 0.00005 -0.00067 0.00000 -0.00064 1.85230 A18 1.87934 0.00004 -0.00071 0.00000 -0.00072 1.87863 A19 1.92500 -0.00003 0.00071 0.00000 0.00070 1.92570 A20 1.94161 -0.00000 0.00017 0.00000 0.00024 1.94184 A21 1.90443 -0.00010 0.00042 0.00000 0.00041 1.90484 A22 1.85461 0.00007 0.00056 0.00000 0.00058 1.85519 A23 1.92109 0.00002 -0.00074 0.00000 -0.00075 1.92034 A24 1.98442 -0.00002 -0.00049 0.00000 -0.00050 1.98392 A25 1.86118 0.00003 -0.00029 0.00000 -0.00028 1.86090 A26 1.93832 0.00000 0.00051 0.00000 0.00051 1.93882 A27 2.14114 -0.00010 0.00001 0.00000 0.00001 2.14114 A28 2.01729 0.00006 0.00005 0.00000 0.00005 2.01734 A29 2.12420 0.00004 -0.00006 0.00000 -0.00006 2.12414 A30 2.10260 -0.00001 0.00004 0.00000 0.00004 2.10264 A31 2.02506 -0.00001 0.00009 0.00000 0.00009 2.02515 A32 2.15551 0.00002 -0.00013 0.00000 -0.00013 2.15538 A33 2.03491 -0.00001 -0.00000 0.00000 -0.00000 2.03490 A34 2.11198 0.00002 0.00002 0.00000 0.00002 2.11201 A35 2.13627 -0.00001 -0.00002 0.00000 -0.00002 2.13626 A36 2.15800 -0.00004 -0.00005 0.00000 -0.00005 2.15795 A37 2.08606 0.00003 0.00002 0.00000 0.00002 2.08608 A38 2.03878 0.00001 0.00003 0.00000 0.00003 2.03881 A39 2.09882 -0.00001 -0.00001 0.00000 -0.00001 2.09881 A40 2.04756 0.00002 0.00008 0.00000 0.00008 2.04763 A41 2.05400 0.00003 -0.00002 0.00000 -0.00002 2.05398 A42 2.18163 -0.00006 -0.00006 0.00000 -0.00006 2.18157 A43 2.07923 0.00000 -0.00043 0.00000 -0.00043 2.07880 A44 2.01520 0.00002 -0.00034 0.00000 -0.00034 2.01487 A45 2.03461 0.00003 -0.00052 0.00000 -0.00051 2.03409 A46 1.79042 -0.00004 0.00053 0.00000 0.00055 1.79097 A47 1.91850 -0.00001 0.00016 0.00000 0.00016 1.91866 A48 1.95033 0.00002 -0.00008 0.00000 -0.00009 1.95023 A49 1.93253 -0.00004 0.00003 0.00000 0.00002 1.93256 A50 1.98845 0.00007 0.00001 0.00000 0.00001 1.98845 A51 1.88282 -0.00000 -0.00059 0.00000 -0.00058 1.88224 A52 1.78381 -0.00008 -0.00025 0.00000 -0.00023 1.78358 A53 1.85877 -0.00000 0.00008 0.00000 0.00008 1.85885 A54 1.95414 0.00005 0.00016 0.00000 0.00015 1.95428 A55 1.96615 0.00004 0.00005 0.00000 0.00004 1.96619 A56 1.95964 -0.00001 0.00003 0.00000 0.00002 1.95966 A57 1.93416 -0.00000 -0.00006 0.00000 -0.00006 1.93410 A58 1.88328 0.00002 -0.00003 0.00000 -0.00003 1.88326 A59 1.95288 -0.00046 -0.00026 0.00000 -0.00026 1.95262 A60 1.90631 0.00007 -0.00026 0.00000 -0.00026 1.90604 D1 0.99618 0.00004 0.00192 0.00000 0.00192 0.99810 D2 -0.84468 0.00016 0.00174 0.00000 0.00174 -0.84294 D3 -3.05739 -0.00004 0.00175 0.00000 0.00175 -3.05564 D4 3.08156 -0.00001 0.00262 0.00000 0.00262 3.08418 D5 -1.29984 0.00009 0.00290 0.00000 0.00290 -1.29694 D6 0.89422 0.00018 0.00301 0.00000 0.00301 0.89722 D7 -1.85062 -0.00007 -0.00058 0.00000 -0.00058 -1.85120 D8 2.60588 0.00007 -0.00030 0.00000 -0.00030 2.60558 D9 0.36620 0.00000 -0.00059 0.00000 -0.00059 0.36562 D10 -2.94381 0.00023 -0.00568 0.00000 -0.00568 -2.94948 D11 -0.83296 0.00007 -0.00565 0.00000 -0.00565 -0.83861 D12 1.24832 0.00013 -0.00587 0.00000 -0.00587 1.24245 D13 1.02742 -0.00011 -0.00118 0.00000 -0.00119 1.02622 D14 3.09450 -0.00010 -0.00158 0.00000 -0.00157 3.09293 D15 -1.04103 -0.00005 -0.00071 0.00000 -0.00070 -1.04174 D16 -1.06662 -0.00000 -0.00089 0.00000 -0.00090 -1.06752 D17 1.00047 0.00000 -0.00129 0.00000 -0.00128 0.99918 D18 -3.13507 0.00006 -0.00042 0.00000 -0.00041 -3.13548 D19 3.10270 -0.00003 -0.00093 0.00000 -0.00094 3.10176 D20 -1.11340 -0.00003 -0.00133 0.00000 -0.00132 -1.11472 D21 1.03425 0.00003 -0.00045 0.00000 -0.00045 1.03380 D22 1.95281 0.00005 -0.00956 0.00000 -0.00956 1.94325 D23 -0.17995 -0.00001 -0.00951 0.00000 -0.00950 -0.18945 D24 -2.24164 -0.00002 -0.00963 0.00000 -0.00963 -2.25127 D25 -1.63065 0.00014 0.00470 0.00000 0.00470 -1.62595 D26 2.58673 0.00013 0.00473 0.00000 0.00473 2.59146 D27 0.47008 0.00011 0.00466 0.00000 0.00466 0.47474 D28 0.48054 0.00000 0.00508 0.00000 0.00508 0.48563 D29 -1.58525 -0.00001 0.00511 0.00000 0.00511 -1.58015 D30 2.58127 -0.00003 0.00504 0.00000 0.00504 2.58632 D31 2.51173 0.00006 0.00423 0.00000 0.00424 2.51597 D32 0.44593 0.00005 0.00426 0.00000 0.00426 0.45019 D33 -1.67072 0.00003 0.00419 0.00000 0.00419 -1.66653 D34 -2.34750 0.00002 0.00991 0.00000 0.00991 -2.33759 D35 -0.20126 -0.00002 0.00990 0.00000 0.00990 -0.19136 D36 1.89896 0.00003 0.01044 0.00000 0.01044 1.90941 D37 0.16003 0.00008 0.00007 0.00000 0.00008 0.16011 D38 -2.94593 0.00005 0.00003 0.00000 0.00004 -2.94589 D39 -1.90662 0.00008 -0.00062 0.00000 -0.00063 -1.90725 D40 1.27061 0.00004 -0.00066 0.00000 -0.00067 1.26994 D41 2.23449 0.00006 -0.00075 0.00000 -0.00075 2.23374 D42 -0.87147 0.00003 -0.00079 0.00000 -0.00079 -0.87226 D43 0.49570 0.00002 -0.00618 0.00000 -0.00618 0.48952 D44 -1.56053 0.00009 -0.00657 0.00000 -0.00657 -1.56710 D45 2.63275 0.00010 -0.00588 0.00000 -0.00588 2.62687 D46 2.59076 -0.00006 -0.00557 0.00000 -0.00557 2.58519 D47 0.53452 0.00001 -0.00595 0.00000 -0.00595 0.52857 D48 -1.55538 0.00001 -0.00527 0.00000 -0.00527 -1.56064 D49 -1.59333 -0.00004 -0.00591 0.00000 -0.00591 -1.59925 D50 2.63362 0.00003 -0.00630 0.00000 -0.00630 2.62732 D51 0.54372 0.00003 -0.00561 0.00000 -0.00561 0.53810 D52 -3.11065 -0.00002 0.00006 0.00000 0.00006 -3.11059 D53 0.02442 0.00001 0.00014 0.00000 0.00014 0.02457 D54 -0.00684 0.00002 0.00011 0.00000 0.00011 -0.00673 D55 3.12824 0.00004 0.00019 0.00000 0.00019 3.12842 D56 3.09229 0.00001 -0.00024 0.00000 -0.00024 3.09205 D57 -0.04774 -0.00003 -0.00012 0.00000 -0.00012 -0.04786 D58 -0.01405 -0.00002 -0.00028 0.00000 -0.00028 -0.01433 D59 3.12911 -0.00005 -0.00016 0.00000 -0.00016 3.12895 D60 0.01742 -0.00000 0.00005 0.00000 0.00005 0.01747 D61 -3.13108 -0.00000 0.00027 0.00000 0.00027 -3.13081 D62 -3.11714 -0.00003 -0.00004 0.00000 -0.00004 -3.11718 D63 0.01755 -0.00003 0.00018 0.00000 0.00018 0.01772 D64 -0.00809 -0.00001 -0.00003 0.00000 -0.00003 -0.00811 D65 -3.12053 -0.00000 0.00008 0.00000 0.00008 -3.12044 D66 3.14051 -0.00001 -0.00025 0.00000 -0.00025 3.14027 D67 0.02807 -0.00000 -0.00014 0.00000 -0.00014 0.02794 D68 -0.01300 0.00001 -0.00016 0.00000 -0.00016 -0.01316 D69 3.10017 0.00000 -0.00026 0.00000 -0.00026 3.09990 D70 -0.38374 0.00007 -0.00160 0.00000 -0.00160 -0.38534 D71 -2.93833 -0.00002 0.00075 0.00000 0.00075 -2.93758 D72 2.78505 0.00008 -0.00150 0.00000 -0.00150 2.78355 D73 0.23045 -0.00001 0.00085 0.00000 0.00086 0.23131 D74 0.02334 0.00001 0.00030 0.00000 0.00030 0.02364 D75 -3.11994 0.00004 0.00017 0.00000 0.00017 -3.11977 D76 -0.58059 0.00002 0.00057 0.00000 0.00056 -0.58003 D77 1.40733 -0.00000 0.00055 0.00000 0.00054 1.40788 D78 -2.67748 0.00002 0.00052 0.00000 0.00052 -2.67697 D79 1.46567 -0.00003 0.00106 0.00000 0.00105 1.46672 D80 -2.82959 -0.00006 0.00103 0.00000 0.00104 -2.82856 D81 -0.63122 -0.00004 0.00101 0.00000 0.00101 -0.63022 D82 -2.69165 -0.00001 0.00032 0.00000 0.00031 -2.69134 D83 -0.70373 -0.00004 0.00030 0.00000 0.00029 -0.70343 D84 1.49464 -0.00001 0.00027 0.00000 0.00027 1.49491 D85 2.94669 -0.00007 -0.00350 0.00000 -0.00349 2.94320 D86 1.00490 0.00001 -0.00327 0.00000 -0.00328 1.00162 D87 -1.20714 -0.00002 -0.00329 0.00000 -0.00329 -1.21043 Item Value Threshold Converged? Maximum Force 0.000463 0.000450 NO RMS Force 0.000084 0.000300 YES Maximum Displacement 0.028947 0.001800 NO RMS Displacement 0.008533 0.001200 NO Predicted change in Energy=-1.010438D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.174980 0.036626 -0.071484 2 8 0 0.163431 0.150693 1.521639 3 6 0 1.382295 0.200875 2.292348 4 6 0 1.012675 0.029820 3.760166 5 8 0 0.331708 -1.215843 3.966125 6 6 0 1.127410 -2.119005 4.715914 7 7 0 1.091119 -3.445622 4.071328 8 6 0 0.539042 -3.651392 2.848943 9 6 0 0.497784 -4.902410 2.311251 10 6 0 1.040015 -5.961041 3.108679 11 7 0 1.570993 -5.778297 4.304828 12 6 0 1.640285 -4.524991 4.842639 13 8 0 2.133509 -4.253307 5.933005 14 7 0 1.052003 -7.237723 2.616503 15 1 0 0.405506 -7.487079 1.882549 16 1 0 1.273554 -7.960472 3.288559 17 1 0 0.068124 -5.075033 1.332026 18 1 0 0.141422 -2.774633 2.353418 19 6 0 2.533929 -1.502887 4.781010 20 6 0 2.246772 -0.001549 4.676291 21 8 0 1.843913 0.567197 5.916723 22 1 0 2.544633 0.395108 6.565292 23 1 0 3.093116 0.556355 4.246565 24 1 0 3.131182 -1.844079 3.927570 25 1 0 3.059487 -1.790546 5.693385 26 1 0 0.706974 -2.246157 5.717066 27 1 0 0.334114 0.832744 4.063687 28 1 0 2.057192 -0.595120 1.961177 29 1 0 1.866048 1.170835 2.131056 30 8 0 1.033001 -1.319939 -0.263368 31 1 0 1.099649 -1.576908 -1.197660 32 8 0 1.223111 1.165149 -0.595578 33 1 0 0.727874 1.905019 -0.985515 34 8 0 -1.155643 0.112474 -0.699606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.597243 0.000000 3 C 2.659377 1.442962 0.000000 4 C 3.922158 2.397254 1.523276 0.000000 5 O 4.230310 2.805574 2.431533 1.434508 0.000000 6 C 5.336014 4.035365 3.364593 2.354584 1.418106 7 N 5.488921 4.504997 4.067739 3.490226 2.357898 8 C 4.718358 4.044585 3.982567 3.821777 2.687560 9 C 5.493241 5.125341 5.179405 5.166368 4.044374 10 C 6.843517 6.374981 6.225172 6.026243 4.873789 11 N 7.410417 6.699275 6.311591 5.860256 4.739887 12 C 6.863240 5.922175 5.376277 4.723552 3.664848 13 O 7.635001 6.537321 5.801590 4.931803 4.042436 14 N 7.804524 7.521767 7.452980 7.357085 6.213159 15 H 7.776729 7.650125 7.760586 7.771607 6.608716 16 H 8.743587 8.375283 8.222642 8.008448 6.843696 17 H 5.301916 5.230033 5.521275 5.731280 4.679883 18 H 3.712742 3.041360 3.224460 3.256222 2.250968 19 C 5.610832 4.356269 3.228391 2.388625 2.365630 20 C 5.180265 3.783558 2.543911 1.537291 2.376198 21 O 6.239027 4.723796 3.671971 2.372860 3.044803 22 H 7.056242 5.582857 4.432472 3.216995 3.774635 23 H 5.237478 4.021546 2.621495 2.200467 3.293129 24 H 5.316823 4.309891 3.148713 2.833301 2.869358 25 H 6.700198 5.436820 4.283199 3.352687 3.279404 26 H 6.245111 4.862297 4.262947 3.017115 2.065954 27 H 4.214115 2.637487 2.153041 1.094192 2.050910 28 H 2.841396 2.082248 1.094883 2.172079 2.717058 29 H 2.999553 2.076290 1.095835 2.164292 3.379040 30 O 1.616567 2.470862 2.994423 4.243948 4.288503 31 H 2.174115 3.354951 3.926902 5.212406 5.233046 32 O 1.626905 2.575782 3.048816 4.506192 5.222342 33 H 2.152217 3.111604 3.751901 5.110672 5.866469 34 O 1.473380 2.583670 3.924377 4.959638 5.074021 6 7 8 9 10 6 C 0.000000 7 N 1.475372 0.000000 8 C 2.485955 1.356966 0.000000 9 C 3.731780 2.360540 1.362300 0.000000 10 C 4.165584 2.693815 2.377586 1.431994 0.000000 11 N 3.708932 2.392942 2.776373 2.427613 1.321403 12 C 2.463305 1.435806 2.439413 2.802798 2.330060 13 O 2.654956 2.281397 3.523644 4.026665 3.476910 14 N 5.533036 4.061783 3.630280 2.419510 1.368319 15 H 6.112718 4.646955 3.957808 2.621605 2.057860 16 H 6.015101 4.585835 4.393283 3.302831 2.021044 17 H 4.616372 3.347429 2.132968 1.083184 2.210447 18 H 2.642614 2.074456 1.082752 2.157824 3.395745 19 C 1.536924 2.521818 3.511201 4.669298 4.990351 20 C 2.395446 3.682819 4.424579 5.715839 6.279269 21 O 3.028366 4.480502 5.376844 6.687906 7.151871 22 H 3.427752 4.804557 5.848745 7.095784 7.390040 23 H 3.352885 4.478227 5.116813 6.346597 6.927226 24 H 2.170754 2.597588 3.339013 4.347489 4.689663 25 H 2.190036 3.040529 4.231577 5.261640 5.305846 26 H 1.093269 2.072374 3.198284 4.324236 4.551370 27 H 3.125306 4.344828 4.650277 5.999150 6.896800 28 H 3.282575 3.675786 3.526146 4.594241 5.580728 29 H 4.248544 5.067233 5.052740 6.228075 7.245808 30 O 5.043875 4.828198 3.919968 4.444009 5.736774 31 H 5.938434 5.590564 4.581785 4.871720 6.145627 32 O 6.245541 6.561757 5.960851 6.766906 8.033532 33 H 6.989899 7.371090 6.753697 7.567211 8.873261 34 O 6.286469 6.361588 5.443422 6.078498 7.497435 11 12 13 14 15 11 N 0.000000 12 C 1.365583 0.000000 13 O 2.300647 1.227184 0.000000 14 N 2.291226 3.558183 4.590814 0.000000 15 H 3.185236 4.365864 5.463466 1.009369 0.000000 16 H 2.425522 3.788428 4.634187 1.011488 1.718857 17 H 3.404518 3.885696 5.109800 2.700950 2.496972 18 H 3.856640 3.392132 4.355265 4.562625 4.743269 19 C 4.408301 3.152064 3.008694 6.306309 6.981533 20 C 5.827991 4.566949 4.435043 7.617901 8.199293 21 O 6.552708 5.208215 4.829223 8.510896 9.122222 22 H 6.645947 5.290818 4.709201 8.722442 9.414500 23 H 6.515218 5.318468 5.186306 8.220152 8.803899 24 H 4.249069 3.201158 3.289605 5.927333 6.592030 25 H 4.477261 3.196106 2.641977 6.570307 7.349597 26 H 3.900892 2.613193 2.471899 5.886278 6.500897 27 H 6.730073 5.569396 5.709648 8.230562 8.601274 28 H 5.709152 4.890861 5.400331 6.750114 7.087549 29 H 7.287165 6.312376 6.629304 8.461807 8.783758 30 O 6.405841 6.059080 6.943400 6.581351 6.559903 31 H 6.939107 6.743047 7.686244 6.826049 6.700719 32 O 8.505671 7.882001 8.532930 8.997500 9.037181 33 H 9.366532 8.726104 9.368389 9.832056 9.825539 34 O 8.196346 7.748533 8.594771 8.360364 8.176669 16 17 18 19 20 16 H 0.000000 17 H 3.688745 0.000000 18 H 5.389725 2.518026 0.000000 19 C 6.746581 5.543998 3.637943 0.000000 20 C 8.137408 6.455297 4.185479 1.532137 0.000000 21 O 8.941683 7.483825 5.173340 2.459922 1.422828 22 H 9.064675 7.965087 5.793321 2.605027 1.953044 23 H 8.761559 7.025499 4.836526 2.199727 1.101008 24 H 6.424125 5.153468 3.504647 1.096122 2.176621 25 H 6.858624 6.225557 4.543007 1.091507 2.212577 26 H 6.234746 5.257304 3.451559 2.183212 2.914182 27 H 8.877162 6.514181 3.996914 3.287690 2.174761 28 H 7.524921 4.941846 2.928192 3.000463 2.785698 29 H 9.223428 6.548423 4.311670 3.823234 2.828013 30 O 7.534635 4.192493 3.123878 5.266118 5.254676 31 H 7.804248 4.438494 3.868191 6.148750 6.188776 32 O 9.917965 6.632460 5.038702 6.143644 5.495605 33 H 10.765379 7.384267 5.778542 6.937468 6.164260 34 O 9.326248 5.703978 4.397581 6.801433 6.363152 21 22 23 24 25 21 O 0.000000 22 H 0.970189 0.000000 23 H 2.085678 2.388164 0.000000 24 H 3.380539 3.509356 2.421836 0.000000 25 H 2.662040 2.408813 2.757239 1.768081 0.000000 26 H 3.040962 3.327576 3.963599 3.039860 2.396343 27 H 2.404942 3.366889 2.778835 3.873951 4.118886 28 H 4.128294 4.734556 2.760802 2.565162 4.045123 29 H 3.833555 4.552437 2.521638 3.730648 4.783751 30 O 6.512479 7.201181 5.301325 4.716041 6.309598 31 H 7.467634 8.138811 6.177726 5.519645 7.167504 32 O 6.569095 7.322393 5.226270 5.758043 7.187453 33 H 7.118721 7.911708 5.898129 6.630990 7.981311 34 O 7.278730 8.157859 6.535563 6.604220 7.890447 26 27 28 29 30 26 H 0.000000 27 H 3.514585 0.000000 28 H 4.319226 3.070560 0.000000 29 H 5.087116 2.489215 1.784374 0.000000 30 O 6.060508 4.883226 2.554003 3.554038 0.000000 31 H 6.958126 5.837315 3.443697 4.383812 0.971276 32 O 7.193947 4.754952 3.214224 2.801416 2.514393 33 H 7.883989 5.176801 4.086658 3.398158 3.318878 34 O 7.085630 5.042532 4.231166 4.273569 2.651843 31 32 33 34 31 H 0.000000 32 O 2.810093 0.000000 33 H 3.508139 0.971966 0.000000 34 O 2.861540 2.603348 2.615836 0.000000 Stoichiometry C9H14N3O7P Framework group C1[X(C9H14N3O7P)] Deg. of freedom 96 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 3.358532 -1.236588 -0.059692 2 8 0 2.546674 0.049491 -0.547620 3 6 0 1.975083 0.990673 0.384902 4 6 0 1.054612 1.919687 -0.396146 5 8 0 0.025582 1.170064 -1.057186 6 6 0 -1.246019 1.426307 -0.484127 7 7 0 -1.949002 0.146215 -0.274603 8 6 0 -1.341793 -1.057228 -0.430739 9 6 0 -2.043608 -2.212387 -0.260669 10 6 0 -3.432063 -2.077172 0.062620 11 7 0 -4.039994 -0.912875 0.207323 12 6 0 -3.340395 0.251084 0.063877 13 8 0 -3.810734 1.376310 0.200364 14 7 0 -4.188152 -3.198418 0.271027 15 1 0 -3.880516 -4.077410 -0.118278 16 1 0 -5.187438 -3.047251 0.312067 17 1 0 -1.565293 -3.177680 -0.373416 18 1 0 -0.292991 -1.029153 -0.698281 19 6 0 -0.984690 2.206441 0.814038 20 6 0 0.332091 2.928751 0.511057 21 8 0 0.144984 4.107276 -0.263867 22 1 0 -0.463253 4.688498 0.219344 23 1 0 0.907599 3.147877 1.423742 24 1 0 -0.861048 1.509064 1.650615 25 1 0 -1.811559 2.876428 1.056513 26 1 0 -1.858304 2.009569 -1.177056 27 1 0 1.629334 2.443812 -1.165720 28 1 0 1.422220 0.448422 1.158901 29 1 0 2.783516 1.561452 0.855540 30 8 0 2.246204 -1.951704 0.870159 31 1 0 2.559793 -2.801364 1.221038 32 8 0 4.421160 -0.703049 1.050704 33 1 0 5.312960 -0.699692 0.664182 34 8 0 3.967095 -2.024031 -1.146169 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4081926 0.2012982 0.1433886 Standard basis: 6-31G(d) (6D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 332 symmetry adapted basis functions of A symmetry. 332 basis functions, 640 primitive gaussians, 332 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1845.9571663666 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 332 RedAO= T EigKep= 1.17D-03 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-13362/484748/Gau-9705.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000286 0.000074 -0.000506 Ang= -0.07 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) = -1383.63500490 A.U. after 9 cycles NFock= 9 Conv=0.82D-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 -0.000042947 0.000297921 0.000179770 2 8 0.000033085 -0.000041037 -0.000164813 3 6 -0.000165656 0.000089799 -0.000119201 4 6 -0.000051626 -0.000177751 0.000072365 5 8 0.000153583 -0.000078736 -0.000090589 6 6 -0.000047881 0.000351228 -0.000021130 7 7 -0.000004906 -0.000258076 0.000155764 8 6 0.000029824 -0.000019947 -0.000073166 9 6 -0.000002290 0.000085453 -0.000016205 10 6 0.000019026 -0.000143717 -0.000120043 11 7 0.000070090 -0.000026487 0.000064891 12 6 -0.000193895 0.000188181 -0.000105745 13 8 0.000085521 -0.000001164 0.000026109 14 7 -0.000159869 0.000003591 0.000143782 15 1 0.000084972 0.000048091 -0.000065140 16 1 0.000041584 0.000010964 -0.000006410 17 1 -0.000012723 -0.000014234 0.000006286 18 1 0.000022901 0.000067689 -0.000032010 19 6 -0.000029249 -0.000076668 0.000158882 20 6 0.000011115 0.000084956 0.000044542 21 8 -0.000021783 -0.000070786 -0.000117327 22 1 -0.000008635 -0.000022035 0.000018472 23 1 -0.000002980 0.000036204 0.000049523 24 1 -0.000067126 0.000045001 -0.000103415 25 1 0.000034854 -0.000067628 -0.000080432 26 1 0.000044749 0.000003267 0.000029499 27 1 0.000037083 0.000047239 -0.000037171 28 1 0.000047060 -0.000034218 -0.000017339 29 1 -0.000010554 0.000003274 0.000020158 30 8 0.000141429 -0.000459563 0.000205280 31 1 0.000004251 0.000259218 -0.000047543 32 8 0.000039793 -0.000128215 -0.000017492 33 1 0.000025159 0.000054125 -0.000029679 34 8 -0.000103962 -0.000055937 0.000089528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000459563 RMS 0.000108983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000398724 RMS 0.000076033 Search for a local minimum. Step number 36 out of a maximum of 192 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 DE= 9.82D-07 DEPred=-1.01D-06 R=-9.72D-01 Trust test=-9.72D-01 RLast= 3.59D-02 DXMaxT set to 1.41D-01 ITU= -1 1 1 -1 1 -1 1 1 1 1 -1 1 -1 1 1 -1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00008 0.00102 0.00172 0.00270 0.00466 Eigenvalues --- 0.00561 0.00726 0.01252 0.01460 0.01564 Eigenvalues --- 0.01648 0.01789 0.02017 0.02194 0.02318 Eigenvalues --- 0.02518 0.02762 0.02980 0.03156 0.03642 Eigenvalues --- 0.04436 0.05298 0.05427 0.05604 0.05711 Eigenvalues --- 0.05866 0.06030 0.06327 0.06871 0.07008 Eigenvalues --- 0.07318 0.07658 0.08305 0.09197 0.11248 Eigenvalues --- 0.11998 0.12742 0.13364 0.14021 0.14711 Eigenvalues --- 0.15206 0.15747 0.16007 0.16020 0.16030 Eigenvalues --- 0.16203 0.16564 0.16712 0.17354 0.18458 Eigenvalues --- 0.20397 0.21587 0.21934 0.22461 0.22909 Eigenvalues --- 0.23839 0.24804 0.25114 0.25178 0.25364 Eigenvalues --- 0.27775 0.29653 0.30150 0.30787 0.31965 Eigenvalues --- 0.34047 0.34078 0.34087 0.34185 0.34273 Eigenvalues --- 0.34380 0.34589 0.35275 0.35782 0.36720 Eigenvalues --- 0.37344 0.39373 0.41277 0.42202 0.42832 Eigenvalues --- 0.43721 0.45234 0.45353 0.45744 0.46346 Eigenvalues --- 0.47708 0.48358 0.49011 0.51043 0.51956 Eigenvalues --- 0.52967 0.54235 0.57051 0.62905 0.75537 Eigenvalues --- 0.90153 Eigenvalue 1 is 8.04D-05 Eigenvector: D12 D10 D11 D85 D1 1 0.52388 0.52272 0.51888 0.09599 0.09207 D87 D8 D7 D86 D2 1 0.09160 -0.09018 -0.08792 0.08671 0.08666 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-1.18375172D-04. 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 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.20569 0.79431 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00679055 RMS(Int)= 0.00000615 Iteration 2 RMS(Cart)= 0.00001924 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01835 -0.00038 -0.00024 0.00000 -0.00024 3.01812 R2 3.05487 0.00023 0.00003 0.00000 0.00003 3.05490 R3 3.07440 0.00001 0.00010 0.00000 0.00010 3.07450 R4 2.78428 0.00005 -0.00004 0.00000 -0.00004 2.78424 R5 2.72680 -0.00019 -0.00009 0.00000 -0.00009 2.72671 R6 2.87857 -0.00011 -0.00019 0.00000 -0.00019 2.87839 R7 2.06903 0.00006 -0.00003 0.00000 -0.00003 2.06900 R8 2.07083 -0.00000 0.00000 0.00000 0.00000 2.07083 R9 2.71083 -0.00017 0.00007 0.00000 0.00007 2.71089 R10 2.90506 -0.00001 0.00033 0.00000 0.00033 2.90539 R11 2.06772 0.00000 0.00006 0.00000 0.00006 2.06778 R12 2.67983 -0.00021 0.00005 0.00000 0.00005 2.67988 R13 2.78805 0.00006 -0.00034 0.00000 -0.00034 2.78771 R14 2.90437 -0.00010 -0.00033 0.00000 -0.00033 2.90404 R15 2.06598 0.00001 0.00006 0.00000 0.00006 2.06604 R16 2.56429 0.00005 -0.00001 0.00000 -0.00001 2.56428 R17 2.71328 -0.00018 0.00011 0.00000 0.00011 2.71339 R18 2.57437 -0.00001 0.00002 0.00000 0.00002 2.57439 R19 2.04611 0.00006 -0.00005 0.00000 -0.00005 2.04605 R20 2.70608 0.00007 -0.00003 0.00000 -0.00003 2.70605 R21 2.04692 0.00000 0.00000 0.00000 0.00000 2.04693 R22 2.49709 0.00008 -0.00001 0.00000 -0.00001 2.49707 R23 2.58575 -0.00008 -0.00000 0.00000 -0.00000 2.58575 R24 2.58058 0.00004 0.00001 0.00000 0.00001 2.58059 R25 2.31904 0.00006 -0.00006 0.00000 -0.00006 2.31898 R26 1.90743 -0.00002 -0.00003 0.00000 -0.00003 1.90740 R27 1.91144 -0.00000 -0.00003 0.00000 -0.00003 1.91141 R28 2.89532 0.00003 0.00002 0.00000 0.00002 2.89534 R29 2.07137 0.00003 0.00003 0.00000 0.00003 2.07140 R30 2.06265 -0.00003 0.00000 0.00000 0.00000 2.06265 R31 2.68875 -0.00011 -0.00005 0.00000 -0.00005 2.68870 R32 2.08060 -0.00000 -0.00001 0.00000 -0.00001 2.08059 R33 1.83339 0.00001 0.00001 0.00000 0.00001 1.83340 R34 1.83544 -0.00002 -0.00005 0.00000 -0.00005 1.83539 R35 1.83675 0.00004 -0.00002 0.00000 -0.00002 1.83673 A1 1.75398 -0.00008 0.00033 0.00000 0.00033 1.75431 A2 1.85088 0.00011 -0.00026 0.00000 -0.00026 1.85062 A3 1.99875 -0.00009 0.00010 0.00000 0.00010 1.99885 A4 1.77411 -0.00013 -0.00017 0.00000 -0.00017 1.77393 A5 2.06228 0.00005 -0.00013 0.00000 -0.00013 2.06215 A6 1.99192 0.00012 0.00011 0.00000 0.00011 1.99202 A7 2.12835 -0.00016 0.00041 0.00000 0.00041 2.12877 A8 1.88158 -0.00017 0.00012 0.00000 0.00012 1.88170 A9 1.91117 0.00004 0.00021 0.00000 0.00021 1.91138 A10 1.90187 0.00008 -0.00018 0.00000 -0.00018 1.90169 A11 1.93841 -0.00005 -0.00018 0.00000 -0.00018 1.93823 A12 1.92660 0.00011 -0.00011 0.00000 -0.00011 1.92649 A13 1.90379 -0.00001 0.00013 0.00000 0.00013 1.90392 A14 1.92948 -0.00015 -0.00053 0.00000 -0.00053 1.92895 A15 1.96247 0.00009 0.00003 0.00000 0.00003 1.96250 A16 1.91279 0.00001 0.00001 0.00000 0.00001 1.91281 A17 1.85230 0.00004 0.00051 0.00000 0.00051 1.85281 A18 1.87863 0.00003 0.00057 0.00000 0.00057 1.87920 A19 1.92570 -0.00002 -0.00056 0.00000 -0.00056 1.92515 A20 1.94184 0.00001 -0.00019 0.00000 -0.00018 1.94166 A21 1.90484 -0.00008 -0.00033 0.00000 -0.00033 1.90451 A22 1.85519 0.00006 -0.00046 0.00000 -0.00046 1.85473 A23 1.92034 0.00002 0.00059 0.00000 0.00059 1.92093 A24 1.98392 -0.00002 0.00040 0.00000 0.00040 1.98432 A25 1.86090 0.00002 0.00023 0.00000 0.00023 1.86112 A26 1.93882 -0.00001 -0.00040 0.00000 -0.00040 1.93842 A27 2.14114 -0.00006 -0.00001 0.00000 -0.00001 2.14114 A28 2.01734 0.00001 -0.00004 0.00000 -0.00004 2.01730 A29 2.12414 0.00005 0.00004 0.00000 0.00004 2.12418 A30 2.10264 -0.00002 -0.00003 0.00000 -0.00003 2.10261 A31 2.02515 -0.00001 -0.00007 0.00000 -0.00007 2.02508 A32 2.15538 0.00003 0.00010 0.00000 0.00010 2.15548 A33 2.03490 -0.00001 0.00000 0.00000 0.00000 2.03490 A34 2.11201 0.00002 -0.00002 0.00000 -0.00002 2.11199 A35 2.13626 -0.00001 0.00001 0.00000 0.00001 2.13627 A36 2.15795 -0.00003 0.00004 0.00000 0.00004 2.15799 A37 2.08608 0.00003 -0.00001 0.00000 -0.00001 2.08606 A38 2.03881 0.00000 -0.00002 0.00000 -0.00002 2.03878 A39 2.09881 -0.00002 0.00001 0.00000 0.00001 2.09882 A40 2.04763 0.00002 -0.00006 0.00000 -0.00006 2.04757 A41 2.05398 0.00002 0.00002 0.00000 0.00002 2.05400 A42 2.18157 -0.00004 0.00004 0.00000 0.00004 2.18162 A43 2.07880 0.00001 0.00034 0.00000 0.00034 2.07914 A44 2.01487 0.00002 0.00027 0.00000 0.00027 2.01513 A45 2.03409 0.00004 0.00041 0.00000 0.00041 2.03450 A46 1.79097 -0.00004 -0.00044 0.00000 -0.00044 1.79054 A47 1.91866 -0.00001 -0.00013 0.00000 -0.00013 1.91853 A48 1.95023 0.00001 0.00007 0.00000 0.00007 1.95031 A49 1.93256 -0.00003 -0.00002 0.00000 -0.00002 1.93254 A50 1.98845 0.00006 -0.00001 0.00000 -0.00001 1.98845 A51 1.88224 0.00000 0.00046 0.00000 0.00046 1.88270 A52 1.78358 -0.00007 0.00018 0.00000 0.00018 1.78377 A53 1.85885 -0.00001 -0.00006 0.00000 -0.00006 1.85879 A54 1.95428 0.00004 -0.00012 0.00000 -0.00012 1.95417 A55 1.96619 0.00004 -0.00003 0.00000 -0.00004 1.96616 A56 1.95966 0.00000 -0.00002 0.00000 -0.00002 1.95965 A57 1.93410 -0.00000 0.00005 0.00000 0.00005 1.93415 A58 1.88326 0.00001 0.00002 0.00000 0.00002 1.88328 A59 1.95262 -0.00040 0.00021 0.00000 0.00021 1.95283 A60 1.90604 0.00010 0.00021 0.00000 0.00021 1.90625 D1 0.99810 0.00001 -0.00153 0.00000 -0.00153 0.99657 D2 -0.84294 0.00015 -0.00139 0.00000 -0.00139 -0.84432 D3 -3.05564 -0.00004 -0.00139 0.00000 -0.00139 -3.05703 D4 3.08418 0.00001 -0.00208 0.00000 -0.00208 3.08210 D5 -1.29694 0.00008 -0.00230 0.00000 -0.00230 -1.29925 D6 0.89722 0.00016 -0.00239 0.00000 -0.00239 0.89483 D7 -1.85120 -0.00006 0.00046 0.00000 0.00046 -1.85074 D8 2.60558 0.00005 0.00024 0.00000 0.00024 2.60582 D9 0.36562 0.00001 0.00047 0.00000 0.00047 0.36608 D10 -2.94948 0.00021 0.00451 0.00000 0.00451 -2.94498 D11 -0.83861 0.00007 0.00449 0.00000 0.00449 -0.83412 D12 1.24245 0.00013 0.00467 0.00000 0.00467 1.24712 D13 1.02622 -0.00009 0.00095 0.00000 0.00094 1.02717 D14 3.09293 -0.00008 0.00125 0.00000 0.00125 3.09418 D15 -1.04174 -0.00005 0.00056 0.00000 0.00056 -1.04118 D16 -1.06752 0.00000 0.00071 0.00000 0.00071 -1.06681 D17 0.99918 0.00001 0.00102 0.00000 0.00102 1.00020 D18 -3.13548 0.00004 0.00033 0.00000 0.00033 -3.13515 D19 3.10176 -0.00003 0.00074 0.00000 0.00074 3.10251 D20 -1.11472 -0.00002 0.00105 0.00000 0.00105 -1.11367 D21 1.03380 0.00002 0.00036 0.00000 0.00036 1.03416 D22 1.94325 0.00004 0.00759 0.00000 0.00759 1.95085 D23 -0.18945 -0.00000 0.00755 0.00000 0.00755 -0.18191 D24 -2.25127 -0.00001 0.00765 0.00000 0.00765 -2.24362 D25 -1.62595 0.00010 -0.00374 0.00000 -0.00374 -1.62969 D26 2.59146 0.00010 -0.00376 0.00000 -0.00376 2.58771 D27 0.47474 0.00008 -0.00370 0.00000 -0.00370 0.47104 D28 0.48563 -0.00000 -0.00404 0.00000 -0.00404 0.48159 D29 -1.58015 -0.00001 -0.00406 0.00000 -0.00406 -1.58420 D30 2.58632 -0.00002 -0.00401 0.00000 -0.00401 2.58231 D31 2.51597 0.00005 -0.00336 0.00000 -0.00336 2.51260 D32 0.45019 0.00004 -0.00338 0.00000 -0.00338 0.44681 D33 -1.66653 0.00003 -0.00333 0.00000 -0.00333 -1.66986 D34 -2.33759 0.00000 -0.00787 0.00000 -0.00787 -2.34546 D35 -0.19136 -0.00003 -0.00786 0.00000 -0.00786 -0.19923 D36 1.90941 0.00001 -0.00829 0.00000 -0.00829 1.90111 D37 0.16011 0.00006 -0.00006 0.00000 -0.00006 0.16005 D38 -2.94589 0.00004 -0.00003 0.00000 -0.00003 -2.94592 D39 -1.90725 0.00005 0.00050 0.00000 0.00050 -1.90675 D40 1.26994 0.00003 0.00053 0.00000 0.00053 1.27047 D41 2.23374 0.00006 0.00059 0.00000 0.00059 2.23434 D42 -0.87226 0.00003 0.00063 0.00000 0.00063 -0.87163 D43 0.48952 0.00003 0.00491 0.00000 0.00491 0.49443 D44 -1.56710 0.00009 0.00522 0.00000 0.00522 -1.56188 D45 2.62687 0.00009 0.00467 0.00000 0.00467 2.63154 D46 2.58519 -0.00004 0.00442 0.00000 0.00442 2.58961 D47 0.52857 0.00002 0.00473 0.00000 0.00473 0.53330 D48 -1.56064 0.00002 0.00418 0.00000 0.00418 -1.55646 D49 -1.59925 -0.00003 0.00470 0.00000 0.00470 -1.59455 D50 2.62732 0.00003 0.00501 0.00000 0.00501 2.63232 D51 0.53810 0.00003 0.00446 0.00000 0.00446 0.54256 D52 -3.11059 -0.00002 -0.00005 0.00000 -0.00005 -3.11063 D53 0.02457 0.00000 -0.00011 0.00000 -0.00011 0.02445 D54 -0.00673 0.00001 -0.00008 0.00000 -0.00008 -0.00681 D55 3.12842 0.00003 -0.00015 0.00000 -0.00015 3.12827 D56 3.09205 0.00001 0.00019 0.00000 0.00019 3.09224 D57 -0.04786 -0.00003 0.00010 0.00000 0.00010 -0.04776 D58 -0.01433 -0.00001 0.00023 0.00000 0.00023 -0.01410 D59 3.12895 -0.00005 0.00013 0.00000 0.00013 3.12908 D60 0.01747 -0.00000 -0.00004 0.00000 -0.00004 0.01743 D61 -3.13081 -0.00001 -0.00021 0.00000 -0.00021 -3.13102 D62 -3.11718 -0.00002 0.00003 0.00000 0.00003 -3.11715 D63 0.01772 -0.00003 -0.00014 0.00000 -0.00014 0.01758 D64 -0.00811 -0.00001 0.00002 0.00000 0.00002 -0.00809 D65 -3.12044 -0.00000 -0.00007 0.00000 -0.00007 -3.12051 D66 3.14027 -0.00001 0.00020 0.00000 0.00020 3.14046 D67 0.02794 0.00000 0.00011 0.00000 0.00011 0.02805 D68 -0.01316 0.00001 0.00012 0.00000 0.00012 -0.01303 D69 3.09990 0.00000 0.00021 0.00000 0.00021 3.10011 D70 -0.38534 0.00008 0.00127 0.00000 0.00127 -0.38407 D71 -2.93758 -0.00003 -0.00060 0.00000 -0.00060 -2.93818 D72 2.78355 0.00009 0.00119 0.00000 0.00119 2.78474 D73 0.23131 -0.00002 -0.00068 0.00000 -0.00068 0.23063 D74 0.02364 -0.00000 -0.00024 0.00000 -0.00024 0.02340 D75 -3.11977 0.00005 -0.00014 0.00000 -0.00014 -3.11991 D76 -0.58003 0.00002 -0.00045 0.00000 -0.00045 -0.58048 D77 1.40788 -0.00002 -0.00043 0.00000 -0.00043 1.40744 D78 -2.67697 0.00001 -0.00041 0.00000 -0.00041 -2.67738 D79 1.46672 -0.00003 -0.00084 0.00000 -0.00084 1.46588 D80 -2.82856 -0.00006 -0.00082 0.00000 -0.00082 -2.82938 D81 -0.63022 -0.00003 -0.00080 0.00000 -0.00080 -0.63102 D82 -2.69134 -0.00000 -0.00025 0.00000 -0.00025 -2.69159 D83 -0.70343 -0.00004 -0.00023 0.00000 -0.00023 -0.70367 D84 1.49491 -0.00001 -0.00021 0.00000 -0.00021 1.49470 D85 2.94320 -0.00006 0.00277 0.00000 0.00277 2.94597 D86 1.00162 0.00002 0.00260 0.00000 0.00260 1.00423 D87 -1.21043 -0.00001 0.00262 0.00000 0.00262 -1.20782 Item Value Threshold Converged? Maximum Force 0.000399 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.022998 0.001800 NO RMS Displacement 0.006780 0.001200 NO Predicted change in Energy=-9.084806D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.174629 0.046690 -0.073107 2 8 0 0.163346 0.159224 1.520002 3 6 0 1.381971 0.207184 2.291143 4 6 0 1.012499 0.028711 3.758012 5 8 0 0.334182 -1.219495 3.957470 6 6 0 1.127778 -2.120941 4.711593 7 7 0 1.091461 -3.449179 4.070768 8 6 0 0.541395 -3.657898 2.847982 9 6 0 0.500048 -4.910406 2.313750 10 6 0 1.039998 -5.967216 3.115106 11 7 0 1.569013 -5.781587 4.311671 12 6 0 1.638271 -4.526867 4.846195 13 8 0 2.129640 -4.252546 5.936704 14 7 0 1.051715 -7.245298 2.626572 15 1 0 0.407146 -7.496190 1.891467 16 1 0 1.271993 -7.966456 3.300729 17 1 0 0.071816 -5.085448 1.334326 18 1 0 0.145384 -2.782182 2.349396 19 6 0 2.534240 -1.505170 4.777126 20 6 0 2.246604 -0.003774 4.674383 21 8 0 1.843387 0.563116 5.915517 22 1 0 2.545131 0.392448 6.563367 23 1 0 3.092826 0.554965 4.245514 24 1 0 3.131034 -1.845168 3.922866 25 1 0 3.059963 -1.793846 5.689086 26 1 0 0.706021 -2.244777 5.712642 27 1 0 0.332480 0.829056 4.065176 28 1 0 2.058020 -0.586349 1.956474 29 1 0 1.864367 1.178593 2.134578 30 8 0 1.032953 -1.309420 -0.266979 31 1 0 1.097871 -1.566384 -1.201365 32 8 0 1.222621 1.176011 -0.595925 33 1 0 0.727435 1.916528 -0.984665 34 8 0 -1.156033 0.122930 -0.701047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.597118 0.000000 3 C 2.659532 1.442915 0.000000 4 C 3.921711 2.397244 1.523177 0.000000 5 O 4.227792 2.805584 2.431032 1.434544 0.000000 6 C 5.338583 4.039249 3.367990 2.354487 1.418133 7 N 5.498489 4.515349 4.076818 3.492817 2.357498 8 C 4.731940 4.059172 3.994433 3.826380 2.686952 9 C 5.511423 5.142427 5.193074 5.171400 4.043779 10 C 6.861532 6.391099 6.238515 6.030359 4.873254 11 N 7.425590 6.712865 6.323202 5.863089 4.739509 12 C 6.874533 5.932825 5.385649 4.725360 3.664586 13 O 7.643515 6.545020 5.808469 4.931923 4.042330 14 N 7.825000 7.539273 7.467333 7.361583 6.212603 15 H 7.797991 7.668298 7.775088 7.776541 6.608373 16 H 8.763417 8.392066 8.236488 8.012437 6.843411 17 H 5.322619 5.248756 5.535698 5.737051 4.679242 18 H 3.724499 3.056156 3.235560 3.261473 2.250230 19 C 5.612556 4.358922 3.231097 2.388950 2.365101 20 C 5.180182 3.783735 2.543998 1.537468 2.376826 21 O 6.238193 4.722945 3.670923 2.372929 3.047843 22 H 7.055608 5.582366 4.431609 3.217340 3.778538 23 H 5.236860 4.020805 2.620599 2.200537 3.292687 24 H 5.318576 4.312599 3.151807 2.833159 2.866189 25 H 6.701910 5.439314 4.285533 3.353039 3.279978 26 H 6.245646 4.863327 4.263295 3.013845 2.066422 27 H 4.214546 2.637270 2.152987 1.094225 2.051381 28 H 2.840263 2.082348 1.094869 2.171855 2.715966 29 H 3.001715 2.076123 1.095835 2.164127 3.378643 30 O 1.616583 2.471120 2.994309 4.241646 4.282795 31 H 2.174247 3.355130 3.927323 5.210282 5.226579 32 O 1.626957 2.575473 3.049455 4.507462 5.221223 33 H 2.152400 3.111217 3.752492 5.112543 5.866343 34 O 1.473358 2.583629 3.924508 4.959296 5.071945 6 7 8 9 10 6 C 0.000000 7 N 1.475193 0.000000 8 C 2.485786 1.356961 0.000000 9 C 3.731597 2.360522 1.362310 0.000000 10 C 4.165371 2.693780 2.377584 1.431979 0.000000 11 N 3.708767 2.392951 2.776407 2.427618 1.321395 12 C 2.463169 1.435862 2.439487 2.802843 2.330066 13 O 2.654875 2.281432 3.523681 4.026679 3.476899 14 N 5.532823 4.061748 3.630273 2.419486 1.368318 15 H 6.112751 4.647143 3.957957 2.621685 2.058046 16 H 6.015097 4.585994 4.393452 3.302948 2.021197 17 H 4.616199 3.347411 2.132969 1.083187 2.210445 18 H 2.642407 2.074384 1.082724 2.157868 3.395745 19 C 1.536751 2.521849 3.511021 4.669239 4.990484 20 C 2.394902 3.683684 4.426749 5.718224 6.280915 21 O 3.027488 4.479620 5.377910 6.688551 7.150732 22 H 3.428568 4.804613 5.850158 7.096609 7.389266 23 H 3.352478 4.479862 5.119679 6.350156 6.930423 24 H 2.170524 2.598958 3.338801 4.348220 4.692141 25 H 2.189937 3.038764 4.229628 5.259183 5.303080 26 H 1.093304 2.072414 3.198483 4.324404 4.551405 27 H 3.122953 4.345041 4.653812 6.003082 6.898734 28 H 3.288009 3.687854 3.539683 4.610031 5.597546 29 H 4.250940 5.075676 5.064667 6.242546 7.259725 30 O 5.045170 4.837152 3.931916 4.462203 5.756180 31 H 5.938982 5.598244 4.591439 4.888344 6.164624 32 O 6.248890 6.571727 5.974215 6.784747 8.051757 33 H 6.993482 7.381106 6.767424 7.585399 8.891526 34 O 6.288674 6.370354 5.456329 6.096398 7.515015 11 12 13 14 15 11 N 0.000000 12 C 1.365589 0.000000 13 O 2.300652 1.227153 0.000000 14 N 2.291202 3.558179 4.590801 0.000000 15 H 3.185465 4.366116 5.463712 1.009354 0.000000 16 H 2.425671 3.788588 4.634334 1.011474 1.719049 17 H 3.404525 3.885745 5.109818 2.700935 2.496904 18 H 3.856640 3.392144 4.355229 4.562638 4.743426 19 C 4.408634 3.152489 3.009385 6.306491 6.981682 20 C 5.828706 4.567052 4.433870 7.619774 8.201496 21 O 6.550027 5.205136 4.824208 8.509713 9.121852 22 H 6.643918 5.288737 4.705455 8.721456 9.414257 23 H 6.517535 5.319921 5.186522 8.223819 8.807696 24 H 4.252819 3.205056 3.294510 5.930037 6.593951 25 H 4.474627 3.193913 2.640459 6.567373 7.346842 26 H 3.900833 2.612997 2.471442 5.886301 6.501388 27 H 6.729812 5.567854 5.705706 8.232987 8.604668 28 H 5.725083 4.904524 5.411872 6.767812 7.104612 29 H 7.298703 6.321097 6.635043 8.477287 8.799685 30 O 6.422747 6.071485 6.953445 6.603608 6.582298 31 H 6.955823 6.754959 7.696235 6.848744 6.723489 32 O 8.521306 7.893811 8.542081 9.018433 9.058653 33 H 9.381919 8.737614 9.377046 9.853184 9.847537 34 O 8.210757 7.758907 8.602335 8.380810 8.198515 16 17 18 19 20 16 H 0.000000 17 H 3.688817 0.000000 18 H 5.389896 2.518097 0.000000 19 C 6.746943 5.543896 3.637481 0.000000 20 C 8.138864 6.458258 4.188108 1.532149 0.000000 21 O 8.939642 7.485455 5.176046 2.459881 1.422800 22 H 9.062945 7.966649 5.796086 2.606095 1.953041 23 H 8.764854 7.029635 4.839341 2.199723 1.101003 24 H 6.427538 5.153519 3.502557 1.096139 2.176632 25 H 6.855816 6.223150 4.541488 1.091509 2.212585 26 H 6.235003 5.257497 3.451745 2.182795 2.910924 27 H 8.878519 6.519727 4.002493 3.286827 2.174537 28 H 7.542601 4.957213 2.938409 3.004512 2.786035 29 H 9.238113 6.564438 4.323053 3.825489 2.827491 30 O 7.556574 4.212642 3.130851 5.266419 5.253068 31 H 7.826882 4.457166 3.872118 6.148923 6.187548 32 O 9.938362 6.652525 5.050014 6.146442 5.496961 33 H 10.785848 7.405081 5.790736 6.940518 6.166057 34 O 9.345998 5.725168 4.408919 6.802881 6.363116 21 22 23 24 25 21 O 0.000000 22 H 0.970196 0.000000 23 H 2.085682 2.387220 0.000000 24 H 3.380610 3.510335 2.422024 0.000000 25 H 2.662066 2.410249 2.757153 1.768394 0.000000 26 H 3.036284 3.325810 3.960790 3.040340 2.396860 27 H 2.403607 3.365621 2.779776 3.873452 4.117750 28 H 4.128118 4.734848 2.759190 2.569569 4.048992 29 H 3.830763 4.549245 2.520729 3.734374 4.785329 30 O 6.510487 7.199768 5.299207 4.716330 6.310163 31 H 7.465960 8.137729 6.176443 5.519893 7.167975 32 O 6.569616 7.322462 5.227131 5.760993 7.190079 33 H 7.119662 7.911992 5.899466 6.634117 7.984142 34 O 7.277994 8.157387 6.535130 6.605522 7.891923 26 27 28 29 30 26 H 0.000000 27 H 3.507439 0.000000 28 H 4.322856 3.070421 0.000000 29 H 5.085644 2.489189 1.784445 0.000000 30 O 6.061159 4.881732 2.552907 3.556534 0.000000 31 H 6.958251 5.836130 3.443007 4.387588 0.971248 32 O 7.194907 4.758003 3.212249 2.804905 2.514268 33 H 7.884849 5.180684 4.084746 3.401006 3.318908 34 O 7.085809 5.042933 4.230322 4.275279 2.651735 31 32 33 34 31 H 0.000000 32 O 2.811201 0.000000 33 H 3.509253 0.971953 0.000000 34 O 2.860801 2.603464 2.616273 0.000000 Stoichiometry C9H14N3O7P Framework group C1[X(C9H14N3O7P)] Deg. of freedom 96 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 3.365282 -1.236290 -0.060318 2 8 0 2.553439 0.049638 -0.548257 3 6 0 1.981186 0.990858 0.383751 4 6 0 1.056014 1.915525 -0.396707 5 8 0 0.027187 1.160976 -1.052517 6 6 0 -1.244715 1.422681 -0.482535 7 7 0 -1.952512 0.145408 -0.273277 8 6 0 -1.349152 -1.060286 -0.426899 9 6 0 -2.055368 -2.212817 -0.257129 10 6 0 -3.443996 -2.072419 0.063124 11 7 0 -4.048194 -0.905888 0.205375 12 6 0 -3.344319 0.255514 0.062059 13 8 0 -3.811031 1.382489 0.196262 14 7 0 -4.204440 -3.190814 0.271003 15 1 0 -3.898780 -4.071601 -0.115755 16 1 0 -5.203266 -3.036301 0.310389 17 1 0 -1.580221 -3.179886 -0.368067 18 1 0 -0.299740 -1.036045 -0.692302 19 6 0 -0.982619 2.203233 0.815020 20 6 0 0.333868 2.925352 0.510245 21 8 0 0.145982 4.103092 -0.265633 22 1 0 -0.460035 4.685765 0.218637 23 1 0 0.910118 3.145363 1.422241 24 1 0 -0.857994 1.506047 1.651632 25 1 0 -1.809272 2.873388 1.057773 26 1 0 -1.853632 2.007822 -1.176900 27 1 0 1.627125 2.439560 -1.169071 28 1 0 1.431781 0.448636 1.160210 29 1 0 2.789092 1.565064 0.851115 30 8 0 2.253904 -1.950915 0.871073 31 1 0 2.566955 -2.801291 1.220618 32 8 0 4.428802 -0.702027 1.048951 33 1 0 5.320321 -0.698537 0.661813 34 8 0 3.972835 -2.024554 -1.146735 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4091251 0.2005009 0.1430751 Standard basis: 6-31G(d) (6D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 332 symmetry adapted basis functions of A symmetry. 332 basis functions, 640 primitive gaussians, 332 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1845.2896406505 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 332 RedAO= T EigKep= 1.17D-03 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-13362/484748/Gau-9705.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000227 -0.000059 0.000403 Ang= 0.05 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) = -1383.63500582 A.U. after 9 cycles NFock= 9 Conv=0.72D-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 0.000030341 0.000332207 0.000117219 2 8 0.000000613 -0.000087621 -0.000116162 3 6 -0.000163372 0.000098144 -0.000134302 4 6 -0.000026183 -0.000167098 0.000076191 5 8 0.000126248 -0.000068628 -0.000080411 6 6 -0.000019105 0.000352581 -0.000026638 7 7 -0.000010545 -0.000242147 0.000186286 8 6 0.000039514 -0.000051004 -0.000073765 9 6 -0.000015522 0.000118185 -0.000021103 10 6 0.000017273 -0.000210970 -0.000140684 11 7 0.000069211 -0.000008932 0.000085775 12 6 -0.000198664 0.000173059 -0.000145617 13 8 0.000094070 -0.000008162 0.000044729 14 7 -0.000138396 0.000054724 0.000149600 15 1 0.000081623 0.000045590 -0.000053910 16 1 0.000030506 0.000009541 -0.000007831 17 1 -0.000010491 -0.000019640 0.000006212 18 1 0.000026264 0.000090940 -0.000051831 19 6 -0.000029696 -0.000050341 0.000168474 20 6 -0.000005469 0.000049100 0.000007675 21 8 -0.000014806 -0.000047917 -0.000090083 22 1 -0.000015728 -0.000033816 0.000023324 23 1 -0.000004822 0.000041102 0.000055342 24 1 -0.000063329 0.000043340 -0.000104226 25 1 0.000041010 -0.000071669 -0.000092453 26 1 0.000032733 -0.000002202 0.000027468 27 1 0.000032268 0.000042745 -0.000042754 28 1 0.000047597 -0.000041440 -0.000013695 29 1 -0.000003516 0.000001374 0.000014146 30 8 0.000137760 -0.000482154 0.000268668 31 1 -0.000006986 0.000280431 -0.000066842 32 8 0.000034179 -0.000141147 -0.000025485 33 1 0.000013025 0.000052006 -0.000027279 34 8 -0.000127606 -0.000050178 0.000083960 ------------------------------------------------------------------- Cartesian Forces: Max 0.000482154 RMS 0.000113139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000449881 RMS 0.000081925 Search for a local minimum. Step number 37 out of a maximum of 192 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 DE= -9.15D-07 DEPred=-9.08D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 2.85D-02 DXMaxT set to 1.41D-01 ITU= 0 -1 1 1 -1 1 -1 1 1 1 1 -1 1 -1 1 1 -1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00006 0.00087 0.00177 0.00288 0.00464 Eigenvalues --- 0.00565 0.00741 0.01254 0.01506 0.01562 Eigenvalues --- 0.01647 0.01788 0.02019 0.02179 0.02315 Eigenvalues --- 0.02503 0.02766 0.02985 0.03157 0.03638 Eigenvalues --- 0.04448 0.05298 0.05430 0.05603 0.05742 Eigenvalues --- 0.05869 0.06026 0.06327 0.06869 0.07015 Eigenvalues --- 0.07341 0.07669 0.08289 0.09203 0.11242 Eigenvalues --- 0.11883 0.12690 0.13403 0.14017 0.14884 Eigenvalues --- 0.15215 0.15759 0.16007 0.16019 0.16030 Eigenvalues --- 0.16226 0.16570 0.16860 0.17400 0.18330 Eigenvalues --- 0.20281 0.21711 0.22152 0.22586 0.23008 Eigenvalues --- 0.23847 0.24833 0.25116 0.25184 0.25367 Eigenvalues --- 0.27799 0.29695 0.30156 0.30779 0.32055 Eigenvalues --- 0.34046 0.34079 0.34087 0.34186 0.34277 Eigenvalues --- 0.34381 0.34588 0.35285 0.35783 0.36760 Eigenvalues --- 0.37338 0.39390 0.41203 0.42195 0.42882 Eigenvalues --- 0.43720 0.45234 0.45342 0.45753 0.46456 Eigenvalues --- 0.47746 0.48364 0.49008 0.51104 0.51999 Eigenvalues --- 0.52968 0.55516 0.57138 0.62978 0.75549 Eigenvalues --- 0.90238 Eigenvalue 1 is 5.61D-05 Eigenvector: D12 D10 D11 D85 D1 1 0.52207 0.52003 0.51716 0.09678 0.09370 D87 D2 D3 D8 D86 1 0.09189 0.08809 0.08805 -0.08772 0.08650 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.08354433D-04. 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. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 12 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.02137 0.00000 0.97863 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00171574 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01812 -0.00035 -0.00006 0.00000 -0.00006 3.01806 R2 3.05490 0.00021 0.00001 0.00000 0.00001 3.05491 R3 3.07450 -0.00002 0.00003 0.00000 0.00003 3.07453 R4 2.78424 0.00008 -0.00001 0.00000 -0.00001 2.78423 R5 2.72671 -0.00019 -0.00002 0.00000 -0.00002 2.72669 R6 2.87839 -0.00011 -0.00005 0.00000 -0.00005 2.87834 R7 2.06900 0.00006 -0.00001 0.00000 -0.00001 2.06900 R8 2.07083 -0.00000 0.00000 0.00000 0.00000 2.07083 R9 2.71089 -0.00018 0.00002 0.00000 0.00002 2.71091 R10 2.90539 -0.00001 0.00008 0.00000 0.00008 2.90548 R11 2.06778 -0.00000 0.00002 0.00000 0.00002 2.06780 R12 2.67988 -0.00022 0.00001 0.00000 0.00001 2.67990 R13 2.78771 0.00006 -0.00009 0.00000 -0.00009 2.78762 R14 2.90404 -0.00010 -0.00008 0.00000 -0.00008 2.90396 R15 2.06604 0.00001 0.00002 0.00000 0.00002 2.06606 R16 2.56428 0.00007 -0.00000 0.00000 -0.00000 2.56428 R17 2.71339 -0.00018 0.00003 0.00000 0.00003 2.71341 R18 2.57439 -0.00002 0.00000 0.00000 0.00000 2.57440 R19 2.04605 0.00009 -0.00001 0.00000 -0.00001 2.04604 R20 2.70605 0.00008 -0.00001 0.00000 -0.00001 2.70604 R21 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R22 2.49707 0.00009 -0.00000 0.00000 -0.00000 2.49707 R23 2.58575 -0.00013 -0.00000 0.00000 -0.00000 2.58575 R24 2.58059 0.00003 0.00000 0.00000 0.00000 2.58059 R25 2.31898 0.00008 -0.00001 0.00000 -0.00001 2.31897 R26 1.90740 -0.00002 -0.00001 0.00000 -0.00001 1.90740 R27 1.91141 -0.00001 -0.00001 0.00000 -0.00001 1.91140 R28 2.89534 0.00002 0.00001 0.00000 0.00001 2.89535 R29 2.07140 0.00003 0.00001 0.00000 0.00001 2.07141 R30 2.06265 -0.00004 0.00000 0.00000 0.00000 2.06265 R31 2.68870 -0.00008 -0.00001 0.00000 -0.00001 2.68869 R32 2.08059 -0.00000 -0.00000 0.00000 -0.00000 2.08059 R33 1.83340 0.00001 0.00000 0.00000 0.00000 1.83341 R34 1.83539 -0.00001 -0.00001 0.00000 -0.00001 1.83538 R35 1.83673 0.00004 -0.00001 0.00000 -0.00001 1.83672 A1 1.75431 -0.00013 0.00008 0.00000 0.00008 1.75439 A2 1.85062 0.00015 -0.00007 0.00000 -0.00007 1.85055 A3 1.99885 -0.00009 0.00003 0.00000 0.00003 1.99888 A4 1.77393 -0.00010 -0.00004 0.00000 -0.00004 1.77389 A5 2.06215 0.00005 -0.00003 0.00000 -0.00003 2.06212 A6 1.99202 0.00011 0.00003 0.00000 0.00003 1.99205 A7 2.12877 -0.00020 0.00011 0.00000 0.00011 2.12887 A8 1.88170 -0.00019 0.00003 0.00000 0.00003 1.88173 A9 1.91138 0.00004 0.00005 0.00000 0.00005 1.91143 A10 1.90169 0.00009 -0.00004 0.00000 -0.00004 1.90165 A11 1.93823 -0.00006 -0.00004 0.00000 -0.00004 1.93819 A12 1.92649 0.00013 -0.00003 0.00000 -0.00003 1.92646 A13 1.90392 -0.00002 0.00003 0.00000 0.00003 1.90395 A14 1.92895 -0.00018 -0.00013 0.00000 -0.00013 1.92882 A15 1.96250 0.00011 0.00001 0.00000 0.00001 1.96251 A16 1.91281 0.00002 0.00000 0.00000 0.00000 1.91281 A17 1.85281 0.00005 0.00013 0.00000 0.00013 1.85294 A18 1.87920 0.00004 0.00014 0.00000 0.00014 1.87934 A19 1.92515 -0.00003 -0.00014 0.00000 -0.00014 1.92500 A20 1.94166 -0.00000 -0.00005 0.00000 -0.00005 1.94161 A21 1.90451 -0.00009 -0.00008 0.00000 -0.00008 1.90443 A22 1.85473 0.00006 -0.00012 0.00000 -0.00012 1.85461 A23 1.92093 0.00002 0.00015 0.00000 0.00015 1.92108 A24 1.98432 -0.00002 0.00010 0.00000 0.00010 1.98442 A25 1.86112 0.00003 0.00006 0.00000 0.00006 1.86118 A26 1.93842 0.00000 -0.00010 0.00000 -0.00010 1.93832 A27 2.14114 -0.00010 -0.00000 0.00000 -0.00000 2.14114 A28 2.01730 0.00005 -0.00001 0.00000 -0.00001 2.01729 A29 2.12418 0.00004 0.00001 0.00000 0.00001 2.12419 A30 2.10261 -0.00001 -0.00001 0.00000 -0.00001 2.10260 A31 2.02508 -0.00001 -0.00002 0.00000 -0.00002 2.02506 A32 2.15548 0.00002 0.00003 0.00000 0.00003 2.15550 A33 2.03490 -0.00001 0.00000 0.00000 0.00000 2.03491 A34 2.11199 0.00002 -0.00000 0.00000 -0.00000 2.11198 A35 2.13627 -0.00001 0.00000 0.00000 0.00000 2.13627 A36 2.15799 -0.00004 0.00001 0.00000 0.00001 2.15800 A37 2.08606 0.00003 -0.00000 0.00000 -0.00000 2.08606 A38 2.03878 0.00000 -0.00001 0.00000 -0.00001 2.03878 A39 2.09882 -0.00001 0.00000 0.00000 0.00000 2.09882 A40 2.04757 0.00002 -0.00002 0.00000 -0.00002 2.04756 A41 2.05400 0.00003 0.00000 0.00000 0.00000 2.05400 A42 2.18162 -0.00005 0.00001 0.00000 0.00001 2.18163 A43 2.07914 0.00000 0.00009 0.00000 0.00009 2.07923 A44 2.01513 0.00002 0.00007 0.00000 0.00007 2.01520 A45 2.03450 0.00003 0.00010 0.00000 0.00010 2.03460 A46 1.79054 -0.00004 -0.00011 0.00000 -0.00011 1.79043 A47 1.91853 -0.00001 -0.00003 0.00000 -0.00003 1.91850 A48 1.95031 0.00001 0.00002 0.00000 0.00002 1.95033 A49 1.93254 -0.00004 -0.00000 0.00000 -0.00000 1.93253 A50 1.98845 0.00007 -0.00000 0.00000 -0.00000 1.98845 A51 1.88270 -0.00000 0.00012 0.00000 0.00012 1.88282 A52 1.78377 -0.00008 0.00005 0.00000 0.00005 1.78381 A53 1.85879 -0.00000 -0.00002 0.00000 -0.00002 1.85877 A54 1.95417 0.00005 -0.00003 0.00000 -0.00003 1.95414 A55 1.96616 0.00004 -0.00001 0.00000 -0.00001 1.96615 A56 1.95965 -0.00000 -0.00000 0.00000 -0.00000 1.95964 A57 1.93415 -0.00000 0.00001 0.00000 0.00001 1.93416 A58 1.88328 0.00002 0.00001 0.00000 0.00001 1.88328 A59 1.95283 -0.00045 0.00005 0.00000 0.00005 1.95288 A60 1.90625 0.00007 0.00005 0.00000 0.00005 1.90630 D1 0.99657 0.00004 -0.00039 0.00000 -0.00039 0.99619 D2 -0.84432 0.00015 -0.00035 0.00000 -0.00035 -0.84467 D3 -3.05703 -0.00004 -0.00035 0.00000 -0.00035 -3.05739 D4 3.08210 -0.00001 -0.00053 0.00000 -0.00053 3.08158 D5 -1.29925 0.00009 -0.00058 0.00000 -0.00058 -1.29983 D6 0.89483 0.00018 -0.00061 0.00000 -0.00061 0.89423 D7 -1.85074 -0.00007 0.00012 0.00000 0.00012 -1.85062 D8 2.60582 0.00006 0.00006 0.00000 0.00006 2.60588 D9 0.36608 0.00000 0.00012 0.00000 0.00012 0.36620 D10 -2.94498 0.00023 0.00114 0.00000 0.00114 -2.94383 D11 -0.83412 0.00007 0.00114 0.00000 0.00114 -0.83298 D12 1.24712 0.00013 0.00118 0.00000 0.00118 1.24830 D13 1.02717 -0.00010 0.00024 0.00000 0.00024 1.02741 D14 3.09418 -0.00010 0.00032 0.00000 0.00032 3.09450 D15 -1.04118 -0.00005 0.00014 0.00000 0.00014 -1.04104 D16 -1.06681 -0.00000 0.00018 0.00000 0.00018 -1.06663 D17 1.00020 0.00000 0.00026 0.00000 0.00026 1.00046 D18 -3.13515 0.00006 0.00008 0.00000 0.00008 -3.13507 D19 3.10251 -0.00003 0.00019 0.00000 0.00019 3.10270 D20 -1.11367 -0.00003 0.00027 0.00000 0.00027 -1.11340 D21 1.03416 0.00003 0.00009 0.00000 0.00009 1.03425 D22 1.95085 0.00004 0.00192 0.00000 0.00192 1.95277 D23 -0.18191 -0.00001 0.00191 0.00000 0.00191 -0.17999 D24 -2.24362 -0.00002 0.00194 0.00000 0.00194 -2.24168 D25 -1.62969 0.00013 -0.00095 0.00000 -0.00095 -1.63063 D26 2.58771 0.00012 -0.00095 0.00000 -0.00095 2.58675 D27 0.47104 0.00010 -0.00094 0.00000 -0.00094 0.47010 D28 0.48159 0.00000 -0.00102 0.00000 -0.00102 0.48057 D29 -1.58420 -0.00001 -0.00103 0.00000 -0.00103 -1.58523 D30 2.58231 -0.00003 -0.00101 0.00000 -0.00101 2.58130 D31 2.51260 0.00006 -0.00085 0.00000 -0.00085 2.51175 D32 0.44681 0.00005 -0.00086 0.00000 -0.00086 0.44595 D33 -1.66986 0.00003 -0.00084 0.00000 -0.00084 -1.67070 D34 -2.34546 0.00002 -0.00199 0.00000 -0.00199 -2.34746 D35 -0.19923 -0.00002 -0.00199 0.00000 -0.00199 -0.20122 D36 1.90111 0.00003 -0.00210 0.00000 -0.00210 1.89901 D37 0.16005 0.00008 -0.00002 0.00000 -0.00002 0.16003 D38 -2.94592 0.00005 -0.00001 0.00000 -0.00001 -2.94593 D39 -1.90675 0.00007 0.00013 0.00000 0.00013 -1.90662 D40 1.27047 0.00004 0.00013 0.00000 0.00013 1.27060 D41 2.23434 0.00006 0.00015 0.00000 0.00015 2.23449 D42 -0.87163 0.00003 0.00016 0.00000 0.00016 -0.87147 D43 0.49443 0.00002 0.00124 0.00000 0.00124 0.49567 D44 -1.56188 0.00009 0.00132 0.00000 0.00132 -1.56056 D45 2.63154 0.00009 0.00118 0.00000 0.00118 2.63273 D46 2.58961 -0.00006 0.00112 0.00000 0.00112 2.59073 D47 0.53330 0.00001 0.00120 0.00000 0.00120 0.53450 D48 -1.55646 0.00001 0.00106 0.00000 0.00106 -1.55540 D49 -1.59455 -0.00004 0.00119 0.00000 0.00119 -1.59336 D50 2.63232 0.00003 0.00127 0.00000 0.00127 2.63359 D51 0.54256 0.00003 0.00113 0.00000 0.00113 0.54369 D52 -3.11063 -0.00002 -0.00001 0.00000 -0.00001 -3.11065 D53 0.02445 0.00001 -0.00003 0.00000 -0.00003 0.02442 D54 -0.00681 0.00002 -0.00002 0.00000 -0.00002 -0.00683 D55 3.12827 0.00004 -0.00004 0.00000 -0.00004 3.12824 D56 3.09224 0.00001 0.00005 0.00000 0.00005 3.09229 D57 -0.04776 -0.00003 0.00002 0.00000 0.00002 -0.04774 D58 -0.01410 -0.00002 0.00006 0.00000 0.00006 -0.01405 D59 3.12908 -0.00005 0.00003 0.00000 0.00003 3.12911 D60 0.01743 -0.00000 -0.00001 0.00000 -0.00001 0.01742 D61 -3.13102 -0.00000 -0.00005 0.00000 -0.00005 -3.13107 D62 -3.11715 -0.00003 0.00001 0.00000 0.00001 -3.11714 D63 0.01758 -0.00003 -0.00004 0.00000 -0.00004 0.01755 D64 -0.00809 -0.00001 0.00001 0.00000 0.00001 -0.00809 D65 -3.12051 -0.00000 -0.00002 0.00000 -0.00002 -3.12053 D66 3.14046 -0.00001 0.00005 0.00000 0.00005 3.14051 D67 0.02805 0.00000 0.00003 0.00000 0.00003 0.02807 D68 -0.01303 0.00001 0.00003 0.00000 0.00003 -0.01300 D69 3.10011 0.00000 0.00005 0.00000 0.00005 3.10017 D70 -0.38407 0.00007 0.00032 0.00000 0.00032 -0.38375 D71 -2.93818 -0.00003 -0.00015 0.00000 -0.00015 -2.93833 D72 2.78474 0.00008 0.00030 0.00000 0.00030 2.78504 D73 0.23063 -0.00002 -0.00017 0.00000 -0.00017 0.23046 D74 0.02340 0.00000 -0.00006 0.00000 -0.00006 0.02334 D75 -3.11991 0.00004 -0.00003 0.00000 -0.00003 -3.11994 D76 -0.58048 0.00002 -0.00011 0.00000 -0.00011 -0.58059 D77 1.40744 -0.00001 -0.00011 0.00000 -0.00011 1.40733 D78 -2.67738 0.00002 -0.00010 0.00000 -0.00010 -2.67748 D79 1.46588 -0.00003 -0.00021 0.00000 -0.00021 1.46567 D80 -2.82938 -0.00006 -0.00021 0.00000 -0.00021 -2.82959 D81 -0.63102 -0.00004 -0.00020 0.00000 -0.00020 -0.63122 D82 -2.69159 -0.00001 -0.00006 0.00000 -0.00006 -2.69165 D83 -0.70367 -0.00004 -0.00006 0.00000 -0.00006 -0.70373 D84 1.49470 -0.00001 -0.00005 0.00000 -0.00005 1.49464 D85 2.94597 -0.00007 0.00070 0.00000 0.00070 2.94667 D86 1.00423 0.00001 0.00066 0.00000 0.00066 1.00489 D87 -1.20782 -0.00001 0.00066 0.00000 0.00066 -1.20716 Item Value Threshold Converged? Maximum Force 0.000450 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.005822 0.001800 NO RMS Displacement 0.001715 0.001200 NO Predicted change in Energy=-6.203340D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.174540 0.049232 -0.073513 2 8 0 0.163325 0.161379 1.519592 3 6 0 1.381890 0.208778 2.290841 4 6 0 1.012456 0.028427 3.757464 5 8 0 0.334817 -1.220419 3.955273 6 6 0 1.127874 -2.121430 4.710495 7 7 0 1.091549 -3.450077 4.070623 8 6 0 0.541995 -3.659544 2.847736 9 6 0 0.500623 -4.912427 2.314382 10 6 0 1.039991 -5.968774 3.116732 11 7 0 1.568506 -5.782414 4.313402 12 6 0 1.637757 -4.527338 4.847093 13 8 0 2.128654 -4.252349 5.937637 14 7 0 1.051638 -7.247209 2.629121 15 1 0 0.407560 -7.498491 1.893724 16 1 0 1.271591 -7.967963 3.303810 17 1 0 0.072756 -5.088081 1.334907 18 1 0 0.146394 -2.784092 2.348375 19 6 0 2.534322 -1.505748 4.776141 20 6 0 2.246563 -0.004337 4.673899 21 8 0 1.843252 0.562081 5.915210 22 1 0 2.545253 0.391776 6.562879 23 1 0 3.092753 0.554614 4.245249 24 1 0 3.131000 -1.845443 3.921676 25 1 0 3.060085 -1.794681 5.687997 26 1 0 0.705781 -2.244427 5.711515 27 1 0 0.332066 0.828114 4.065548 28 1 0 2.058232 -0.584126 1.955288 29 1 0 1.863938 1.180553 2.135475 30 8 0 1.032944 -1.306759 -0.267889 31 1 0 1.097424 -1.563723 -1.202298 32 8 0 1.222492 1.178758 -0.596008 33 1 0 0.727317 1.919437 -0.984445 34 8 0 -1.156133 0.125567 -0.701406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.597087 0.000000 3 C 2.659571 1.442904 0.000000 4 C 3.921596 2.397242 1.523152 0.000000 5 O 4.227153 2.805587 2.430906 1.434553 0.000000 6 C 5.339228 4.040227 3.368846 2.354459 1.418140 7 N 5.500903 4.517961 4.079111 3.493468 2.357397 8 C 4.735371 4.062857 3.997433 3.827540 2.686799 9 C 5.516016 5.146743 5.196530 5.172668 4.043629 10 C 6.866081 6.395168 6.241886 6.031394 4.873120 11 N 7.429419 6.716292 6.326134 5.863799 4.739414 12 C 6.877380 5.935510 5.388014 4.725811 3.664520 13 O 7.645658 6.546956 5.810201 4.931947 4.042304 14 N 7.830171 7.543694 7.470960 7.362715 6.212463 15 H 7.803361 7.672889 7.778754 7.777784 6.608287 16 H 8.768424 8.396302 8.239986 8.013440 6.843340 17 H 5.327850 5.253488 5.539346 5.738508 4.679081 18 H 3.727473 3.059897 3.238369 3.262800 2.250044 19 C 5.612992 4.359592 3.231782 2.389031 2.364964 20 C 5.180161 3.783780 2.544021 1.537513 2.376984 21 O 6.237981 4.722729 3.670657 2.372946 3.048612 22 H 7.055445 5.582240 4.431389 3.217428 3.779524 23 H 5.236705 4.020620 2.620375 2.200555 3.292573 24 H 5.319021 4.313286 3.152592 2.833123 2.865384 25 H 6.702342 5.439944 4.286124 3.353128 3.280121 26 H 6.245770 4.863577 4.263373 3.013010 2.066541 27 H 4.214653 2.637215 2.152973 1.094233 2.051501 28 H 2.839977 2.082374 1.094866 2.171798 2.715690 29 H 3.002262 2.076081 1.095835 2.164085 3.378542 30 O 1.616587 2.471185 2.994280 4.241062 4.281347 31 H 2.174281 3.355176 3.927429 5.209741 5.224937 32 O 1.626971 2.575395 3.049617 4.507781 5.220937 33 H 2.152447 3.111119 3.752641 5.113015 5.866309 34 O 1.473352 2.583619 3.924541 4.959207 5.071417 6 7 8 9 10 6 C 0.000000 7 N 1.475147 0.000000 8 C 2.485743 1.356959 0.000000 9 C 3.731550 2.360518 1.362312 0.000000 10 C 4.165316 2.693771 2.377584 1.431975 0.000000 11 N 3.708726 2.392954 2.776416 2.427619 1.321393 12 C 2.463135 1.435876 2.439506 2.802855 2.330067 13 O 2.654855 2.281441 3.523691 4.026682 3.476897 14 N 5.532769 4.061740 3.630271 2.419480 1.368318 15 H 6.112760 4.647191 3.957995 2.621706 2.058094 16 H 6.015095 4.586035 4.393495 3.302978 2.021236 17 H 4.616155 3.347407 2.132969 1.083187 2.210444 18 H 2.642355 2.074365 1.082717 2.157879 3.395745 19 C 1.536707 2.521858 3.510976 4.669224 4.990518 20 C 2.394762 3.683900 4.427297 5.718826 6.281329 21 O 3.027265 4.479394 5.378176 6.688710 7.150439 22 H 3.428774 4.804626 5.850514 7.096816 7.389069 23 H 3.352374 4.480275 5.120403 6.351056 6.931232 24 H 2.170466 2.599307 3.338751 4.348410 4.692772 25 H 2.189912 3.038317 4.229134 5.258561 5.302381 26 H 1.093312 2.072423 3.198533 4.324446 4.551413 27 H 3.122351 4.345084 4.654697 6.004065 6.899210 28 H 3.289383 3.690907 3.543111 4.614031 5.601803 29 H 4.251542 5.077806 5.067680 6.246202 7.263238 30 O 5.045494 4.839414 3.934939 4.466802 5.761084 31 H 5.939115 5.600184 4.593881 4.892547 6.169423 32 O 6.249734 6.574245 5.977592 6.789256 8.056361 33 H 6.994384 7.383635 6.770892 7.589994 8.896139 34 O 6.289225 6.372563 5.459588 6.100917 7.519449 11 12 13 14 15 11 N 0.000000 12 C 1.365591 0.000000 13 O 2.300653 1.227145 0.000000 14 N 2.291196 3.558178 4.590798 0.000000 15 H 3.185523 4.366179 5.463775 1.009350 0.000000 16 H 2.425708 3.788628 4.634371 1.011470 1.719097 17 H 3.404526 3.885757 5.109823 2.700932 2.496887 18 H 3.856640 3.392147 4.355220 4.562641 4.743466 19 C 4.408719 3.152598 3.009561 6.306538 6.981720 20 C 5.828884 4.567075 4.433570 7.620246 8.202051 21 O 6.549343 5.204352 4.822934 8.509408 9.121753 22 H 6.643403 5.288208 4.704506 8.721205 9.414193 23 H 6.518121 5.320288 5.186575 8.224746 8.808656 24 H 4.253772 3.206046 3.295754 5.930726 6.594442 25 H 4.473962 3.193361 2.640079 6.566631 7.346145 26 H 3.900817 2.612947 2.471326 5.886306 6.501512 27 H 6.729732 5.567451 5.704696 8.233586 8.605513 28 H 5.729113 4.907979 5.414788 6.772293 7.108934 29 H 7.301613 6.323294 6.636485 8.481196 8.803708 30 O 6.427016 6.074616 6.955978 6.609232 6.587960 31 H 6.960044 6.757966 7.698754 6.854478 6.729244 32 O 8.525254 7.896792 8.544388 9.023722 9.064079 33 H 9.385803 8.740518 9.379228 9.858521 9.853094 34 O 8.214390 7.761519 8.604235 8.385969 8.204029 16 17 18 19 20 16 H 0.000000 17 H 3.688835 0.000000 18 H 5.389939 2.518115 0.000000 19 C 6.747035 5.543871 3.637363 0.000000 20 C 8.139230 6.459005 4.188772 1.532152 0.000000 21 O 8.939120 7.485863 5.176728 2.459871 1.422793 22 H 9.062504 7.967042 5.796784 2.606366 1.953040 23 H 8.765687 7.030681 4.840054 2.199723 1.101002 24 H 6.428407 5.153536 3.502030 1.096143 2.176635 25 H 6.855106 6.222541 4.541102 1.091509 2.212588 26 H 6.235067 5.257546 3.451792 2.182690 2.910096 27 H 8.878847 6.521119 4.003897 3.286606 2.174480 28 H 7.547077 4.961108 2.941002 3.005538 2.786121 29 H 9.241820 6.568486 4.325933 3.826061 2.827360 30 O 7.562117 4.217737 3.132621 5.266495 5.252660 31 H 7.832601 4.461889 3.873117 6.148965 6.187236 32 O 9.943515 6.657597 5.052876 6.147150 5.497305 33 H 10.791017 7.410341 5.793820 6.941290 6.166513 34 O 9.350980 5.730520 4.411786 6.803246 6.363106 21 22 23 24 25 21 O 0.000000 22 H 0.970198 0.000000 23 H 2.085683 2.386981 0.000000 24 H 3.380628 3.510584 2.422073 0.000000 25 H 2.662073 2.410615 2.757132 1.768473 0.000000 26 H 3.035098 3.325363 3.960076 3.040461 2.396993 27 H 2.403269 3.365300 2.780015 3.873324 4.117461 28 H 4.128073 4.734920 2.758783 2.570687 4.049972 29 H 3.830056 4.548435 2.520502 3.735319 4.785729 30 O 6.509982 7.199408 5.298673 4.716404 6.310305 31 H 7.465535 8.137453 6.176120 5.519955 7.168092 32 O 6.569748 7.322479 5.227351 5.761741 7.190745 33 H 7.119899 7.912063 5.899808 6.634911 7.984859 34 O 7.277806 8.157264 6.535021 6.605851 7.892295 26 27 28 29 30 26 H 0.000000 27 H 3.505621 0.000000 28 H 4.323768 3.070386 0.000000 29 H 5.085261 2.489183 1.784463 0.000000 30 O 6.061314 4.881351 2.552632 3.557166 0.000000 31 H 6.958272 5.835825 3.442835 4.388544 0.971241 32 O 7.195140 4.758773 3.211749 2.805790 2.514237 33 H 7.885056 5.181664 4.084262 3.401729 3.318916 34 O 7.085841 5.043031 4.230110 4.275713 2.651707 31 32 33 34 31 H 0.000000 32 O 2.811482 0.000000 33 H 3.509536 0.971950 0.000000 34 O 2.860614 2.603493 2.616384 0.000000 Stoichiometry C9H14N3O7P Framework group C1[X(C9H14N3O7P)] Deg. of freedom 96 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 3.366988 -1.236209 -0.060478 2 8 0 2.555145 0.049681 -0.548419 3 6 0 1.982726 0.990909 0.383459 4 6 0 1.056361 1.914470 -0.396846 5 8 0 0.027590 1.158674 -1.051324 6 6 0 -1.244386 1.421758 -0.482128 7 7 0 -1.953397 0.145199 -0.272939 8 6 0 -1.351010 -1.061061 -0.425921 9 6 0 -2.058335 -2.212925 -0.256229 10 6 0 -3.447005 -2.071219 0.063250 11 7 0 -4.050260 -0.904127 0.204876 12 6 0 -3.345307 0.256627 0.061596 13 8 0 -3.811103 1.384042 0.195217 14 7 0 -4.208547 -3.188892 0.270993 15 1 0 -3.903385 -4.070132 -0.115117 16 1 0 -5.207255 -3.033536 0.309957 17 1 0 -1.583989 -3.180440 -0.366706 18 1 0 -0.301446 -1.037788 -0.690778 19 6 0 -0.982101 2.202419 0.815271 20 6 0 0.334309 2.924492 0.510040 21 8 0 0.146223 4.102031 -0.266082 22 1 0 -0.459231 4.685070 0.218453 23 1 0 0.910747 3.144731 1.421862 24 1 0 -0.857226 1.505283 1.651894 25 1 0 -1.808701 2.872614 1.058093 26 1 0 -1.852450 2.007369 -1.176859 27 1 0 1.626555 2.438479 -1.169917 28 1 0 1.434200 0.448698 1.160542 29 1 0 2.790496 1.565984 0.849990 30 8 0 2.255854 -1.950709 0.871306 31 1 0 2.568770 -2.801266 1.220514 32 8 0 4.430736 -0.701759 1.048503 33 1 0 5.322182 -0.698234 0.661206 34 8 0 3.974284 -2.024680 -1.146880 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4093620 0.2003004 0.1429961 Standard basis: 6-31G(d) (6D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 332 symmetry adapted basis functions of A symmetry. 332 basis functions, 640 primitive gaussians, 332 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1845.1218411202 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 332 RedAO= T EigKep= 1.17D-03 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-13362/484748/Gau-9705.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000058 -0.000015 0.000101 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) = -1383.63500588 A.U. after 7 cycles NFock= 7 Conv=0.85D-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 0.000048956 0.000340875 0.000101286 2 8 -0.000007657 -0.000099304 -0.000103803 3 6 -0.000162701 0.000100320 -0.000138068 4 6 -0.000020055 -0.000164075 0.000077200 5 8 0.000119323 -0.000066162 -0.000077835 6 6 -0.000011858 0.000352623 -0.000028139 7 7 -0.000011991 -0.000238016 0.000193861 8 6 0.000041945 -0.000058835 -0.000073773 9 6 -0.000018890 0.000126473 -0.000022420 10 6 0.000016866 -0.000227989 -0.000145785 11 7 0.000068956 -0.000004528 0.000091036 12 6 -0.000199900 0.000169135 -0.000155905 13 8 0.000096295 -0.000009865 0.000049667 14 7 -0.000132970 0.000067645 0.000151041 15 1 0.000080772 0.000044967 -0.000051083 16 1 0.000027713 0.000009179 -0.000008195 17 1 -0.000009910 -0.000020999 0.000006191 18 1 0.000027100 0.000096705 -0.000056885 19 6 -0.000029729 -0.000043743 0.000171139 20 6 -0.000009389 0.000040036 -0.000001746 21 8 -0.000013020 -0.000042088 -0.000083278 22 1 -0.000017503 -0.000036818 0.000024557 23 1 -0.000005284 0.000042303 0.000056795 24 1 -0.000062378 0.000042913 -0.000104424 25 1 0.000042548 -0.000072618 -0.000095386 26 1 0.000029683 -0.000003502 0.000026975 27 1 0.000031058 0.000041563 -0.000044141 28 1 0.000047704 -0.000043295 -0.000012794 29 1 -0.000001758 0.000000832 0.000012657 30 8 0.000136898 -0.000487915 0.000284663 31 1 -0.000009854 0.000285809 -0.000071725 32 8 0.000032766 -0.000144360 -0.000027544 33 1 0.000009961 0.000051437 -0.000026660 34 8 -0.000133697 -0.000048702 0.000082522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487915 RMS 0.000114792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000462854 RMS 0.000083651 Search for a local minimum. Step number 38 out of a maximum of 192 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 36 37 38 DE= -6.60D-08 DEPred=-6.20D-08 R= 1.06D+00 Trust test= 1.06D+00 RLast= 7.23D-03 DXMaxT set to 1.41D-01 ITU= 0 0 -1 1 1 -1 1 -1 1 1 1 1 -1 1 -1 1 1 -1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00005 0.00076 0.00173 0.00279 0.00460 Eigenvalues --- 0.00566 0.00740 0.01249 0.01517 0.01560 Eigenvalues --- 0.01643 0.01780 0.02019 0.02162 0.02311 Eigenvalues --- 0.02496 0.02767 0.02988 0.03158 0.03635 Eigenvalues --- 0.04452 0.05305 0.05431 0.05607 0.05756 Eigenvalues --- 0.05872 0.06021 0.06328 0.06870 0.07026 Eigenvalues --- 0.07350 0.07678 0.08270 0.09202 0.11245 Eigenvalues --- 0.11808 0.12722 0.13407 0.14019 0.14947 Eigenvalues --- 0.15228 0.15753 0.16005 0.16020 0.16030 Eigenvalues --- 0.16230 0.16576 0.16924 0.17338 0.18242 Eigenvalues --- 0.20259 0.21709 0.22152 0.22630 0.23083 Eigenvalues --- 0.23851 0.24847 0.25118 0.25164 0.25367 Eigenvalues --- 0.27824 0.29685 0.30161 0.30777 0.32063 Eigenvalues --- 0.34045 0.34079 0.34087 0.34187 0.34280 Eigenvalues --- 0.34382 0.34589 0.35281 0.35783 0.36749 Eigenvalues --- 0.37341 0.39401 0.41114 0.42200 0.42885 Eigenvalues --- 0.43696 0.45232 0.45338 0.45760 0.46461 Eigenvalues --- 0.47747 0.48375 0.49038 0.51111 0.52017 Eigenvalues --- 0.52968 0.55855 0.57176 0.63027 0.75562 Eigenvalues --- 0.90282 Eigenvalue 1 is 5.06D-05 Eigenvector: D12 D10 D11 D85 D8 1 0.52052 0.51812 0.51555 0.09635 -0.09487 D1 D7 D87 D3 D2 1 0.09449 -0.09365 0.09127 0.08896 0.08863 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.06636919D-04. 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. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=F Rises=T RFO-DIIS coefs: 3.00000 -2.00000 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.13605584 RMS(Int)= 0.02308017 Iteration 2 RMS(Cart)= 0.12262734 RMS(Int)= 0.00481678 Iteration 3 RMS(Cart)= 0.00847994 RMS(Int)= 0.00003817 Iteration 4 RMS(Cart)= 0.00002083 RMS(Int)= 0.00003445 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01806 -0.00034 -0.00012 -0.00625 -0.00637 3.01169 R2 3.05491 0.00021 0.00002 0.00237 0.00238 3.05729 R3 3.07453 -0.00002 0.00005 0.00159 0.00164 3.07617 R4 2.78423 0.00008 -0.00002 -0.00077 -0.00080 2.78344 R5 2.72669 -0.00019 -0.00004 -0.00054 -0.00058 2.72611 R6 2.87834 -0.00011 -0.00009 -0.00247 -0.00256 2.87578 R7 2.06900 0.00006 -0.00001 -0.00059 -0.00060 2.06839 R8 2.07083 -0.00000 0.00000 -0.00075 -0.00075 2.07007 R9 2.71091 -0.00019 0.00003 0.00048 0.00051 2.71143 R10 2.90548 -0.00001 0.00017 0.00045 0.00056 2.90604 R11 2.06780 -0.00000 0.00003 0.00018 0.00021 2.06801 R12 2.67990 -0.00022 0.00003 -0.00038 -0.00031 2.67959 R13 2.78762 0.00005 -0.00017 0.00176 0.00159 2.78922 R14 2.90396 -0.00010 -0.00017 0.00063 0.00050 2.90446 R15 2.06606 0.00001 0.00003 -0.00016 -0.00012 2.06594 R16 2.56428 0.00007 -0.00001 -0.00207 -0.00207 2.56221 R17 2.71341 -0.00017 0.00005 0.00263 0.00269 2.71610 R18 2.57440 -0.00003 0.00001 0.00168 0.00170 2.57609 R19 2.04604 0.00009 -0.00003 -0.00255 -0.00258 2.04346 R20 2.70604 0.00008 -0.00001 -0.00279 -0.00280 2.70324 R21 2.04693 0.00000 0.00000 -0.00014 -0.00014 2.04679 R22 2.49707 0.00009 -0.00001 -0.00099 -0.00100 2.49607 R23 2.58575 -0.00015 -0.00000 0.00564 0.00564 2.59139 R24 2.58059 0.00002 0.00001 0.00068 0.00068 2.58128 R25 2.31897 0.00008 -0.00003 -0.00105 -0.00108 2.31789 R26 1.90740 -0.00003 -0.00001 0.00101 0.00099 1.90839 R27 1.91140 -0.00001 -0.00001 0.00085 0.00084 1.91224 R28 2.89535 0.00002 0.00001 0.00192 0.00191 2.89726 R29 2.07141 0.00003 0.00002 -0.00045 -0.00044 2.07097 R30 2.06265 -0.00004 0.00000 0.00024 0.00024 2.06289 R31 2.68869 -0.00007 -0.00003 -0.00175 -0.00177 2.68692 R32 2.08059 -0.00000 -0.00000 0.00007 0.00007 2.08066 R33 1.83341 0.00001 0.00001 0.00002 0.00003 1.83344 R34 1.83538 -0.00001 -0.00003 -0.00178 -0.00180 1.83357 R35 1.83672 0.00005 -0.00001 -0.00061 -0.00062 1.83610 A1 1.75439 -0.00014 0.00017 0.00051 0.00069 1.75508 A2 1.85055 0.00016 -0.00013 -0.00754 -0.00766 1.84289 A3 1.99888 -0.00009 0.00005 0.00745 0.00751 2.00638 A4 1.77389 -0.00010 -0.00009 0.00455 0.00447 1.77836 A5 2.06212 0.00005 -0.00007 -0.00649 -0.00655 2.05557 A6 1.99205 0.00011 0.00005 0.00077 0.00084 1.99289 A7 2.12887 -0.00021 0.00021 0.00776 0.00797 2.13685 A8 1.88173 -0.00020 0.00006 -0.00326 -0.00320 1.87853 A9 1.91143 0.00004 0.00011 0.01131 0.01142 1.92286 A10 1.90165 0.00010 -0.00009 -0.00875 -0.00883 1.89282 A11 1.93819 -0.00006 -0.00009 -0.00562 -0.00571 1.93248 A12 1.92646 0.00013 -0.00005 0.00472 0.00466 1.93112 A13 1.90395 -0.00002 0.00006 0.00154 0.00162 1.90557 A14 1.92882 -0.00019 -0.00027 -0.00240 -0.00262 1.92620 A15 1.96251 0.00011 0.00002 0.00169 0.00175 1.96426 A16 1.91281 0.00002 0.00001 -0.00181 -0.00183 1.91098 A17 1.85294 0.00005 0.00026 0.00333 0.00347 1.85641 A18 1.87934 0.00004 0.00029 0.00172 0.00203 1.88137 A19 1.92500 -0.00003 -0.00028 -0.00239 -0.00265 1.92235 A20 1.94161 -0.00000 -0.00010 0.00264 0.00240 1.94401 A21 1.90443 -0.00010 -0.00016 0.00219 0.00205 1.90648 A22 1.85461 0.00007 -0.00024 0.00153 0.00125 1.85586 A23 1.92108 0.00002 0.00030 -0.00091 -0.00061 1.92048 A24 1.98442 -0.00002 0.00020 -0.00235 -0.00214 1.98228 A25 1.86118 0.00003 0.00011 0.00043 0.00054 1.86172 A26 1.93832 0.00000 -0.00020 -0.00085 -0.00105 1.93727 A27 2.14114 -0.00010 -0.00000 0.00316 0.00313 2.14426 A28 2.01729 0.00006 -0.00002 -0.00367 -0.00372 2.01357 A29 2.12419 0.00004 0.00002 0.00007 0.00007 2.12427 A30 2.10260 -0.00001 -0.00002 -0.00056 -0.00057 2.10203 A31 2.02506 -0.00001 -0.00004 0.00345 0.00341 2.02847 A32 2.15550 0.00002 0.00005 -0.00287 -0.00282 2.15268 A33 2.03491 -0.00001 0.00000 0.00073 0.00073 2.03564 A34 2.11198 0.00002 -0.00001 -0.00188 -0.00189 2.11009 A35 2.13627 -0.00001 0.00001 0.00116 0.00117 2.13744 A36 2.15800 -0.00004 0.00002 0.00055 0.00057 2.15857 A37 2.08606 0.00003 -0.00001 -0.00037 -0.00037 2.08568 A38 2.03878 0.00001 -0.00001 -0.00021 -0.00022 2.03856 A39 2.09882 -0.00001 0.00001 0.00005 0.00005 2.09887 A40 2.04756 0.00002 -0.00003 -0.00072 -0.00075 2.04681 A41 2.05400 0.00003 0.00001 -0.00067 -0.00066 2.05334 A42 2.18163 -0.00006 0.00002 0.00138 0.00140 2.18303 A43 2.07923 0.00000 0.00017 -0.00508 -0.00505 2.07418 A44 2.01520 0.00002 0.00014 -0.00652 -0.00652 2.00868 A45 2.03460 0.00003 0.00021 -0.00552 -0.00548 2.02912 A46 1.79043 -0.00004 -0.00022 0.00484 0.00449 1.79492 A47 1.91850 -0.00001 -0.00006 0.00170 0.00164 1.92014 A48 1.95033 0.00002 0.00004 -0.00406 -0.00396 1.94636 A49 1.93253 -0.00004 -0.00001 0.00292 0.00293 1.93546 A50 1.98845 0.00007 -0.00000 -0.00674 -0.00670 1.98174 A51 1.88282 -0.00000 0.00023 0.00158 0.00180 1.88462 A52 1.78381 -0.00008 0.00009 0.00552 0.00546 1.78927 A53 1.85877 -0.00000 -0.00003 -0.00198 -0.00198 1.85679 A54 1.95414 0.00005 -0.00006 -0.00192 -0.00191 1.95222 A55 1.96615 0.00004 -0.00002 0.00052 0.00054 1.96669 A56 1.95964 -0.00001 -0.00001 -0.00320 -0.00316 1.95648 A57 1.93416 -0.00000 0.00002 0.00130 0.00128 1.93544 A58 1.88328 0.00002 0.00001 -0.00105 -0.00104 1.88224 A59 1.95288 -0.00046 0.00010 0.01185 0.01195 1.96483 A60 1.90630 0.00007 0.00011 0.00500 0.00511 1.91141 D1 0.99619 0.00004 -0.00077 0.06436 0.06359 1.05977 D2 -0.84467 0.00016 -0.00070 0.06134 0.06063 -0.78404 D3 -3.05739 -0.00004 -0.00071 0.06103 0.06033 -2.99705 D4 3.08158 -0.00001 -0.00105 0.02765 0.02659 3.10817 D5 -1.29983 0.00009 -0.00117 0.02105 0.01989 -1.27994 D6 0.89423 0.00018 -0.00121 0.02159 0.02038 0.91461 D7 -1.85062 -0.00007 0.00023 -0.06667 -0.06645 -1.91707 D8 2.60588 0.00007 0.00012 -0.06666 -0.06653 2.53936 D9 0.36620 0.00000 0.00024 -0.06232 -0.06208 0.30412 D10 -2.94383 0.00023 0.00228 0.34538 0.34768 -2.59615 D11 -0.83298 0.00007 0.00228 0.34323 0.34551 -0.48747 D12 1.24830 0.00013 0.00237 0.34657 0.34891 1.59721 D13 1.02741 -0.00011 0.00048 0.04816 0.04869 1.07610 D14 3.09450 -0.00010 0.00063 0.05184 0.05243 -3.13626 D15 -1.04104 -0.00005 0.00028 0.04863 0.04891 -0.99213 D16 -1.06663 -0.00000 0.00036 0.03969 0.04010 -1.02652 D17 1.00046 0.00000 0.00052 0.04338 0.04385 1.04431 D18 -3.13507 0.00006 0.00017 0.04016 0.04033 -3.09475 D19 3.10270 -0.00003 0.00038 0.03831 0.03873 3.14143 D20 -1.11340 -0.00003 0.00053 0.04199 0.04248 -1.07092 D21 1.03425 0.00003 0.00018 0.03878 0.03896 1.07321 D22 1.95277 0.00004 0.00385 0.02248 0.02634 1.97911 D23 -0.17999 -0.00001 0.00382 0.01974 0.02357 -0.15643 D24 -2.24168 -0.00002 0.00388 0.01994 0.02384 -2.21785 D25 -1.63063 0.00014 -0.00189 -0.02801 -0.02990 -1.66054 D26 2.58675 0.00013 -0.00190 -0.03029 -0.03218 2.55457 D27 0.47010 0.00011 -0.00188 -0.02945 -0.03134 0.43875 D28 0.48057 0.00000 -0.00205 -0.02779 -0.02982 0.45075 D29 -1.58523 -0.00001 -0.00206 -0.03007 -0.03210 -1.61733 D30 2.58130 -0.00003 -0.00203 -0.02923 -0.03126 2.55004 D31 2.51175 0.00006 -0.00171 -0.02512 -0.02684 2.48491 D32 0.44595 0.00005 -0.00172 -0.02740 -0.02912 0.41684 D33 -1.67070 0.00003 -0.00169 -0.02657 -0.02828 -1.69898 D34 -2.34746 0.00002 -0.00399 -0.00271 -0.00670 -2.35416 D35 -0.20122 -0.00002 -0.00398 -0.00337 -0.00735 -0.20856 D36 1.89901 0.00003 -0.00420 -0.00399 -0.00820 1.89081 D37 0.16003 0.00008 -0.00003 -0.01641 -0.01646 0.14357 D38 -2.94593 0.00005 -0.00002 -0.00276 -0.00279 -2.94872 D39 -1.90662 0.00008 0.00025 -0.01836 -0.01809 -1.92471 D40 1.27060 0.00004 0.00027 -0.00470 -0.00442 1.26618 D41 2.23449 0.00006 0.00030 -0.01609 -0.01579 2.21870 D42 -0.87147 0.00003 0.00032 -0.00243 -0.00212 -0.87359 D43 0.49567 0.00002 0.00249 -0.01451 -0.01204 0.48363 D44 -1.56056 0.00009 0.00264 -0.02119 -0.01855 -1.57911 D45 2.63273 0.00010 0.00237 -0.02169 -0.01934 2.61339 D46 2.59073 -0.00006 0.00224 -0.01215 -0.00992 2.58081 D47 0.53450 0.00001 0.00240 -0.01883 -0.01643 0.51807 D48 -1.55540 0.00001 0.00212 -0.01933 -0.01722 -1.57262 D49 -1.59336 -0.00004 0.00238 -0.01387 -0.01149 -1.60485 D50 2.63359 0.00003 0.00254 -0.02055 -0.01799 2.61560 D51 0.54369 0.00003 0.00226 -0.02105 -0.01879 0.52490 D52 -3.11065 -0.00002 -0.00002 0.01089 0.01089 -3.09976 D53 0.02442 0.00001 -0.00006 0.01391 0.01387 0.03830 D54 -0.00683 0.00002 -0.00004 -0.00366 -0.00370 -0.01054 D55 3.12824 0.00004 -0.00008 -0.00064 -0.00071 3.12752 D56 3.09229 0.00001 0.00010 -0.00620 -0.00608 3.08621 D57 -0.04774 -0.00003 0.00005 -0.00404 -0.00397 -0.05171 D58 -0.01405 -0.00002 0.00011 0.00723 0.00735 -0.00670 D59 3.12911 -0.00005 0.00007 0.00940 0.00945 3.13856 D60 0.01742 -0.00000 -0.00002 -0.00052 -0.00053 0.01689 D61 -3.13107 -0.00000 -0.00011 0.00119 0.00108 -3.12999 D62 -3.11714 -0.00003 0.00002 -0.00380 -0.00377 -3.12091 D63 0.01755 -0.00003 -0.00007 -0.00209 -0.00215 0.01539 D64 -0.00809 -0.00001 0.00001 0.00115 0.00116 -0.00693 D65 -3.12053 -0.00000 -0.00003 0.00245 0.00242 -3.11811 D66 3.14051 -0.00001 0.00010 -0.00057 -0.00047 3.14004 D67 0.02807 -0.00000 0.00006 0.00073 0.00079 0.02886 D68 -0.01300 0.00001 0.00006 0.00259 0.00266 -0.01034 D69 3.10017 0.00000 0.00011 0.00132 0.00143 3.10160 D70 -0.38375 0.00007 0.00064 -0.02961 -0.02893 -0.41267 D71 -2.93833 -0.00002 -0.00030 0.00153 0.00118 -2.93715 D72 2.78504 0.00008 0.00060 -0.02841 -0.02777 2.75727 D73 0.23046 -0.00001 -0.00034 0.00273 0.00234 0.23280 D74 0.02334 0.00001 -0.00012 -0.00653 -0.00665 0.01670 D75 -3.11994 0.00004 -0.00007 -0.00887 -0.00893 -3.12887 D76 -0.58059 0.00002 -0.00023 0.02491 0.02470 -0.55589 D77 1.40733 -0.00000 -0.00022 0.02587 0.02565 1.43299 D78 -2.67748 0.00002 -0.00021 0.02543 0.02526 -2.65223 D79 1.46567 -0.00003 -0.00042 0.03080 0.03038 1.49605 D80 -2.82959 -0.00006 -0.00042 0.03176 0.03133 -2.79826 D81 -0.63122 -0.00004 -0.00041 0.03133 0.03093 -0.60029 D82 -2.69165 -0.00001 -0.00013 0.03023 0.03012 -2.66153 D83 -0.70373 -0.00004 -0.00012 0.03119 0.03107 -0.67266 D84 1.49464 -0.00001 -0.00011 0.03075 0.03067 1.52532 D85 2.94667 -0.00007 0.00140 0.06212 0.06345 3.01012 D86 1.00489 0.00001 0.00132 0.05644 0.05783 1.06272 D87 -1.20716 -0.00002 0.00133 0.05928 0.06061 -1.14655 Item Value Threshold Converged? Maximum Force 0.000463 0.000450 NO RMS Force 0.000084 0.000300 YES Maximum Displacement 1.193556 0.001800 NO RMS Displacement 0.248715 0.001200 NO Predicted change in Energy=-8.721997D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.121144 -0.064266 0.060116 2 8 0 0.184527 0.404121 1.582130 3 6 0 1.400687 0.355615 2.356527 4 6 0 1.014284 0.099649 3.806023 5 8 0 0.343418 -1.162760 3.928432 6 6 0 1.115373 -2.088145 4.675699 7 7 0 1.109281 -3.393908 3.987591 8 6 0 0.587644 -3.570043 2.748543 9 6 0 0.564220 -4.808221 2.178713 10 6 0 1.091373 -5.883989 2.960470 11 7 0 1.592448 -5.731239 4.173018 12 6 0 1.640369 -4.492627 4.746925 13 8 0 2.096953 -4.248085 5.858779 14 7 0 1.122196 -7.149680 2.433640 15 1 0 0.476965 -7.385027 1.693276 16 1 0 1.330784 -7.885343 3.096406 17 1 0 0.159058 -4.955664 1.185115 18 1 0 0.200783 -2.684811 2.262717 19 6 0 2.516643 -1.471554 4.811864 20 6 0 2.235110 0.033770 4.738819 21 8 0 1.816957 0.574522 5.985578 22 1 0 2.532463 0.433956 6.625582 23 1 0 3.090903 0.596052 4.334175 24 1 0 3.150085 -1.791676 3.976821 25 1 0 3.001364 -1.780009 5.740070 26 1 0 0.660989 -2.248690 5.657000 27 1 0 0.324142 0.879199 4.143055 28 1 0 2.054094 -0.439422 1.983689 29 1 0 1.913239 1.318689 2.257743 30 8 0 0.554537 -1.615845 0.209124 31 1 0 0.544668 -2.088402 -0.638252 32 8 0 1.433683 0.583748 -0.652050 33 1 0 1.157646 1.287834 -1.262060 34 8 0 -1.146824 0.231113 -0.628750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.593716 0.000000 3 C 2.662148 1.442597 0.000000 4 C 3.854398 2.393093 1.521797 0.000000 5 O 4.027401 2.825862 2.427791 1.434825 0.000000 6 C 5.136944 4.080200 3.381114 2.356480 1.417978 7 N 5.242899 4.589819 4.099294 3.499562 2.359675 8 C 4.442492 4.161370 4.028089 3.842775 2.691987 9 C 5.214392 5.260094 5.234166 5.190171 4.049648 10 C 6.574387 6.500962 6.276390 6.043577 4.877128 11 N 7.155088 6.807171 6.355014 5.870964 4.742457 12 C 6.624546 6.009454 5.410813 4.729300 3.666064 13 O 7.418400 6.602281 5.826201 4.928364 4.039846 14 N 7.539152 7.659256 7.510855 7.378878 6.219654 15 H 7.509151 7.795428 7.823726 7.795690 6.612893 16 H 8.476528 8.504243 8.274400 8.022707 6.845457 17 H 5.019246 5.374530 5.578847 5.758191 4.684645 18 H 3.424186 3.163063 3.269979 3.285848 2.260883 19 C 5.504360 4.403192 3.257696 2.395303 2.366160 20 C 5.135049 3.782424 2.544634 1.537812 2.380527 21 O 6.196365 4.699385 3.659401 2.370707 3.069417 22 H 7.011992 5.563281 4.417226 3.219712 3.823093 23 H 5.246243 4.007194 2.612610 2.199479 3.287358 24 H 5.243950 4.398932 3.208833 2.857959 2.876675 25 H 6.595553 5.476628 4.309457 3.349947 3.275318 26 H 6.032267 4.885589 4.268803 3.010918 2.065924 27 H 4.195441 2.608357 2.150529 1.094343 2.053298 28 H 2.752666 2.089998 1.094547 2.166265 2.689174 29 H 3.154954 2.069138 1.095436 2.165953 3.378333 30 O 1.617847 2.470287 3.035451 4.011479 3.752747 31 H 2.182709 3.357450 3.959127 4.975910 4.663895 32 O 1.627840 2.565973 3.017394 4.503850 5.021931 33 H 2.156540 3.133262 3.744632 5.207475 5.797378 34 O 1.472931 2.586584 3.926472 4.935066 4.993156 6 7 8 9 10 6 C 0.000000 7 N 1.475990 0.000000 8 C 2.487659 1.355864 0.000000 9 C 3.733299 2.359960 1.363210 0.000000 10 C 4.165455 2.693659 2.377604 1.430492 0.000000 11 N 3.708426 2.393940 2.776603 2.426204 1.320864 12 C 2.462159 1.437298 2.439861 2.802393 2.329959 13 O 2.651135 2.281767 3.522971 4.025656 3.476718 14 N 5.535884 4.064573 3.633003 2.420486 1.371304 15 H 6.112231 4.646798 3.959790 2.623583 2.058250 16 H 6.012327 4.584350 4.392617 3.301281 2.020202 17 H 4.617508 3.346024 2.132590 1.083113 2.209724 18 H 2.648579 2.074459 1.081353 2.155925 3.393338 19 C 1.536972 2.521019 3.518804 4.677476 4.992858 20 C 2.400066 3.685215 4.434276 5.726333 6.284149 21 O 3.049230 4.499022 5.400650 6.710849 7.168690 22 H 3.488722 4.861788 5.903029 7.150457 7.444878 23 H 3.350265 4.468415 5.112424 6.343209 6.919256 24 H 2.171723 2.594638 3.352217 4.361128 4.692365 25 H 2.187418 3.042340 4.240224 5.271906 5.311957 26 H 1.093248 2.073504 3.195383 4.319612 4.546637 27 H 3.116872 4.347420 4.670102 6.021879 6.908535 28 H 3.293388 3.692870 3.540659 4.619974 5.614645 29 H 4.253190 5.084024 5.088987 6.274164 7.283396 30 O 4.526356 4.212608 3.204471 3.751085 5.106383 31 H 5.344510 4.839583 3.696957 3.915750 5.258913 32 O 5.968689 6.119907 5.434501 6.151628 7.416138 33 H 6.830521 7.034194 6.325252 7.025167 8.322812 34 O 6.215599 6.288194 5.372455 6.017010 7.435488 11 12 13 14 15 11 N 0.000000 12 C 1.365953 0.000000 13 O 2.301318 1.226576 0.000000 14 N 2.293152 3.560860 4.593581 0.000000 15 H 3.182520 4.363973 5.460420 1.009877 0.000000 16 H 2.422339 3.785575 4.631130 1.011913 1.717002 17 H 3.403481 3.885252 5.108742 2.701880 2.502218 18 H 3.855736 3.392919 4.355566 4.562156 4.742632 19 C 4.405358 3.146260 2.996881 6.312015 6.989637 20 C 5.828248 4.565309 4.428056 7.625901 8.210051 21 O 6.564937 5.219333 4.832392 8.530079 9.141874 22 H 6.701367 5.347560 4.764364 8.779109 9.470438 23 H 6.504302 5.307453 5.174748 8.214876 8.803672 24 H 4.240859 3.188642 3.268761 5.933123 6.606491 25 H 4.478048 3.193265 2.631245 6.580054 7.359712 26 H 3.898458 2.612025 2.469876 5.884086 6.490526 27 H 6.731077 5.563598 5.689957 8.247538 8.621032 28 H 5.745398 4.922917 5.433606 6.789584 7.128331 29 H 7.312501 6.327865 6.632510 8.507054 8.839467 30 O 5.807424 5.481473 6.420774 5.991163 5.957531 31 H 6.125065 5.998416 7.020345 5.948663 5.787473 32 O 7.948934 7.413585 8.134952 8.332131 8.361653 33 H 8.887998 8.351925 9.068354 9.211466 9.187810 34 O 8.130819 7.679846 8.524865 8.306791 8.126135 16 17 18 19 20 16 H 0.000000 17 H 3.689037 0.000000 18 H 5.386787 2.513909 0.000000 19 C 6.744312 5.554326 3.651486 0.000000 20 C 8.138039 6.467863 4.202410 1.533165 0.000000 21 O 8.952821 7.508398 5.205283 2.460405 1.421855 22 H 9.116460 8.017464 5.847908 2.630740 1.951523 23 H 8.750094 7.023805 4.838160 2.198399 1.101036 24 H 6.420106 5.172107 3.526220 1.095912 2.179467 25 H 6.859658 6.237877 4.555646 1.091635 2.208946 26 H 6.227129 5.251419 3.452992 2.182119 2.920707 27 H 8.884031 6.543875 4.031508 3.283353 2.172898 28 H 7.563270 4.962391 2.924789 3.045952 2.801325 29 H 9.260498 6.602666 4.354371 3.830546 2.812536 30 O 6.945903 3.501907 2.342023 5.005586 5.105261 31 H 6.940474 3.419731 2.981541 5.828632 6.022798 32 O 9.262128 5.973687 4.549658 5.937291 5.477795 33 H 10.157430 6.779905 5.396439 6.808351 6.224480 34 O 9.267803 5.647839 4.321948 6.776454 6.347221 21 22 23 24 25 21 O 0.000000 22 H 0.970212 0.000000 23 H 2.085794 2.364039 0.000000 24 H 3.378051 3.514375 2.415046 0.000000 25 H 2.647057 2.430152 2.762286 1.769548 0.000000 26 H 3.068346 3.411327 3.968237 3.037674 2.388288 27 H 2.390862 3.352292 2.787771 3.891936 4.097483 28 H 4.135146 4.747505 2.769831 2.646199 4.099377 29 H 3.802606 4.499357 2.494126 3.762897 4.786705 30 O 6.305461 7.020314 5.323691 4.578573 6.050229 31 H 7.251553 7.942097 6.197954 5.308027 6.842036 32 O 6.648691 7.361636 5.254424 5.478607 6.993152 33 H 7.312439 8.051964 5.961031 6.395239 7.863891 34 O 7.256119 8.136561 6.536216 6.615617 7.862184 26 27 28 29 30 26 H 0.000000 27 H 3.491301 0.000000 28 H 4.325206 3.065022 0.000000 29 H 5.084218 2.504553 1.784909 0.000000 30 O 5.485543 4.664134 2.604174 3.828107 0.000000 31 H 6.298367 5.631713 3.445588 4.676328 0.970286 32 O 6.958727 4.930660 2.894634 3.039245 2.520462 33 H 7.786338 5.484249 3.784431 3.600123 3.310510 34 O 6.994874 5.035263 4.185729 4.344956 2.647247 31 32 33 34 31 H 0.000000 32 O 2.816189 0.000000 33 H 3.487671 0.971620 0.000000 34 O 2.870781 2.604594 2.613107 0.000000 Stoichiometry C9H14N3O7P Framework group C1[X(C9H14N3O7P)] Deg. of freedom 96 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 3.179593 -1.307393 -0.072418 2 8 0 2.737758 0.168015 -0.482155 3 6 0 2.090524 1.066634 0.442322 4 6 0 1.158279 1.961753 -0.361137 5 8 0 0.151932 1.175451 -1.015138 6 6 0 -1.137316 1.445421 -0.490148 7 7 0 -1.846877 0.171068 -0.264111 8 6 0 -1.243882 -1.037599 -0.381965 9 6 0 -1.958481 -2.185620 -0.209524 10 6 0 -3.352572 -2.036662 0.074433 11 7 0 -3.957444 -0.867295 0.181154 12 6 0 -3.248509 0.290563 0.030805 13 8 0 -3.716198 1.420632 0.124076 14 7 0 -4.121584 -3.152161 0.285992 15 1 0 -3.816891 -4.034264 -0.099892 16 1 0 -5.120228 -2.989166 0.296567 17 1 0 -1.482122 -3.154904 -0.291404 18 1 0 -0.188848 -1.024164 -0.618710 19 6 0 -0.919052 2.263433 0.792623 20 6 0 0.410619 2.976358 0.520024 21 8 0 0.252176 4.150410 -0.266213 22 1 0 -0.320684 4.761248 0.223705 23 1 0 0.960407 3.196606 1.448197 24 1 0 -0.833316 1.592803 1.655136 25 1 0 -1.750086 2.946526 0.978182 26 1 0 -1.727771 2.008285 -1.217979 27 1 0 1.730011 2.483663 -1.134648 28 1 0 1.530993 0.498321 1.191974 29 1 0 2.861041 1.662447 0.943611 30 8 0 1.746987 -1.946938 0.322620 31 1 0 1.813657 -2.880445 0.578693 32 8 0 3.894636 -1.161716 1.382695 33 1 0 4.849258 -1.318529 1.292411 34 8 0 3.993256 -2.013917 -1.076560 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3991280 0.2168881 0.1495474 Standard basis: 6-31G(d) (6D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 332 symmetry adapted basis functions of A symmetry. 332 basis functions, 640 primitive gaussians, 332 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1863.0159739570 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 332 RedAO= T EigKep= 1.16D-03 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-13362/484748/Gau-9705.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999850 -0.007358 0.008455 0.013171 Ang= -1.98 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) = -1383.63408407 A.U. after 14 cycles NFock= 14 Conv=0.69D-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 0.000142221 0.002453998 -0.001053533 2 8 -0.000788884 0.000163685 -0.000704754 3 6 -0.000724238 -0.001026579 -0.000020741 4 6 0.001015277 -0.000577097 0.000932390 5 8 -0.000204415 0.000016400 -0.000640132 6 6 0.000418533 0.000698975 -0.000287486 7 7 0.000179421 -0.001206248 0.001482460 8 6 -0.000581330 0.000136951 0.000891951 9 6 0.000192340 0.000770780 0.000285216 10 6 -0.000061666 -0.001762162 -0.001134157 11 7 0.000319838 0.000142967 0.000600134 12 6 -0.000842475 0.000538530 -0.001123614 13 8 0.000527610 -0.000290454 0.000582591 14 7 -0.000085112 0.000929898 0.000838925 15 1 0.000293488 0.000156283 0.000072086 16 1 -0.000111926 0.000065132 -0.000124920 17 1 -0.000144159 -0.000283707 -0.000048367 18 1 -0.000087080 -0.000394475 0.000217890 19 6 -0.000069233 0.000287235 0.000586068 20 6 -0.000417120 -0.000458631 -0.000248270 21 8 0.000344693 0.000455947 0.000539274 22 1 -0.000220419 -0.000255626 0.000252728 23 1 -0.000027372 0.000191706 0.000251041 24 1 -0.000107441 0.000056060 -0.000318117 25 1 0.000275695 -0.000179126 -0.000477744 26 1 -0.000060043 -0.000115232 0.000066137 27 1 0.000154445 0.000088973 -0.000062226 28 1 0.000430485 0.000298812 0.000087669 29 1 -0.000241204 -0.000003222 -0.000130263 30 8 0.001137949 -0.000372701 0.000221619 31 1 0.000072118 0.000657879 -0.001378082 32 8 0.000129301 -0.001437469 -0.000397738 33 1 -0.000416673 0.000184596 0.000233945 34 8 -0.000442624 0.000067920 0.000008016 ------------------------------------------------------------------- Cartesian Forces: Max 0.002453998 RMS 0.000609582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005626238 RMS 0.001156219 Search for a local minimum. Step number 39 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 28 29 30 31 33 34 35 36 37 38 39 32 DE= 9.30D-04 DEPred=-8.72D-05 R=-1.07D+01 Trust test=-1.07D+01 RLast= 6.60D-01 DXMaxT set to 7.04D-02 ITU= -1 0 0 -1 1 1 -1 1 -1 1 1 1 1 -1 1 -1 1 1 -1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00033 0.00074 0.00143 0.00344 0.00504 Eigenvalues --- 0.00592 0.00950 0.01259 0.01527 0.01552 Eigenvalues --- 0.01687 0.01744 0.02021 0.02181 0.02305 Eigenvalues --- 0.02444 0.02756 0.02982 0.03161 0.03649 Eigenvalues --- 0.04497 0.05293 0.05453 0.05581 0.05726 Eigenvalues --- 0.05879 0.06162 0.06731 0.06904 0.07021 Eigenvalues --- 0.07583 0.07672 0.08101 0.09236 0.10984 Eigenvalues --- 0.11444 0.12519 0.13570 0.14086 0.14553 Eigenvalues --- 0.14989 0.15728 0.15966 0.16020 0.16022 Eigenvalues --- 0.16158 0.16770 0.16880 0.17178 0.18146 Eigenvalues --- 0.20227 0.21482 0.21837 0.22563 0.23014 Eigenvalues --- 0.24243 0.24847 0.25110 0.25339 0.25804 Eigenvalues --- 0.27691 0.29639 0.30133 0.31080 0.32177 Eigenvalues --- 0.34025 0.34080 0.34084 0.34188 0.34276 Eigenvalues --- 0.34384 0.34580 0.35267 0.35785 0.36414 Eigenvalues --- 0.36688 0.39368 0.40987 0.42158 0.42791 Eigenvalues --- 0.43721 0.45202 0.45279 0.45759 0.46095 Eigenvalues --- 0.47724 0.48369 0.48519 0.51038 0.52008 Eigenvalues --- 0.52968 0.54706 0.57127 0.63013 0.75570 Eigenvalues --- 0.90299 RFO step: Lambda=-5.88166336D-04 EMin= 3.34271482D-04 Quartic linear search produced a step of -0.78167. Maximum step size ( 0.070) exceeded in Quadratic search. -- Step size scaled by 0.720 Iteration 1 RMS(Cart)= 0.20384652 RMS(Int)= 0.00893524 Iteration 2 RMS(Cart)= 0.01949568 RMS(Int)= 0.00022212 Iteration 3 RMS(Cart)= 0.00024181 RMS(Int)= 0.00020152 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00020152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01169 0.00178 0.00456 -0.00123 0.00333 3.01502 R2 3.05729 -0.00006 -0.00179 0.00341 0.00163 3.05892 R3 3.07617 -0.00066 -0.00103 -0.00176 -0.00279 3.07338 R4 2.78344 0.00039 0.00057 -0.00064 -0.00006 2.78337 R5 2.72611 0.00185 0.00035 -0.00183 -0.00148 2.72464 R6 2.87578 0.00297 0.00205 -0.00368 -0.00162 2.87415 R7 2.06839 0.00001 0.00049 -0.00050 -0.00001 2.06838 R8 2.07007 -0.00010 0.00057 0.00008 0.00065 2.07073 R9 2.71143 0.00127 -0.00065 0.00395 0.00318 2.71460 R10 2.90604 0.00012 -0.00040 0.00114 0.00084 2.90688 R11 2.06801 -0.00005 -0.00017 0.00071 0.00054 2.06855 R12 2.67959 0.00204 -0.00014 0.00703 0.00672 2.68631 R13 2.78922 -0.00012 -0.00098 -0.00601 -0.00699 2.78223 R14 2.90446 -0.00011 -0.00044 -0.00333 -0.00375 2.90071 R15 2.06594 0.00010 0.00011 0.00013 0.00024 2.06618 R16 2.56221 -0.00073 0.00159 -0.00106 0.00053 2.56275 R17 2.71610 -0.00027 -0.00225 0.00320 0.00095 2.71705 R18 2.57609 0.00006 -0.00127 0.00008 -0.00119 2.57490 R19 2.04346 -0.00039 0.00204 -0.00267 -0.00063 2.04283 R20 2.70324 0.00029 0.00217 -0.00037 0.00180 2.70504 R21 2.04679 0.00014 0.00011 0.00012 0.00022 2.04701 R22 2.49607 0.00009 0.00078 0.00087 0.00165 2.49772 R23 2.59139 -0.00136 -0.00426 -0.00406 -0.00832 2.58307 R24 2.58128 -0.00030 -0.00048 -0.00061 -0.00109 2.58019 R25 2.31789 0.00067 0.00085 -0.00041 0.00044 2.31833 R26 1.90839 -0.00028 -0.00078 -0.00094 -0.00172 1.90667 R27 1.91224 -0.00015 -0.00067 -0.00046 -0.00114 1.91110 R28 2.89726 -0.00086 -0.00137 -0.00099 -0.00221 2.89506 R29 2.07097 0.00016 0.00036 0.00000 0.00036 2.07133 R30 2.06289 -0.00023 -0.00024 0.00089 0.00065 2.06354 R31 2.68692 0.00073 0.00117 0.00084 0.00201 2.68893 R32 2.08066 -0.00002 -0.00003 -0.00046 -0.00050 2.08016 R33 1.83344 0.00004 -0.00002 0.00024 0.00022 1.83365 R34 1.83357 0.00088 0.00140 -0.00207 -0.00067 1.83290 R35 1.83610 0.00011 0.00048 -0.00013 0.00035 1.83645 A1 1.75508 0.00293 -0.00139 0.02324 0.02185 1.77693 A2 1.84289 0.00054 0.00666 -0.01382 -0.00721 1.83568 A3 2.00638 -0.00119 -0.00599 -0.00107 -0.00707 1.99931 A4 1.77836 -0.00259 -0.00423 0.00620 0.00198 1.78034 A5 2.05557 0.00020 0.00594 -0.01353 -0.00758 2.04799 A6 1.99289 0.00027 -0.00055 0.00109 0.00049 1.99338 A7 2.13685 0.00286 -0.00597 0.00199 -0.00398 2.13286 A8 1.87853 0.00482 0.00236 0.00217 0.00453 1.88306 A9 1.92286 -0.00092 -0.00896 0.00495 -0.00403 1.91882 A10 1.89282 -0.00218 0.00693 -0.00425 0.00268 1.89550 A11 1.93248 0.00134 0.00436 0.00188 0.00624 1.93873 A12 1.93112 -0.00345 -0.00337 -0.00825 -0.01159 1.91952 A13 1.90557 0.00033 -0.00131 0.00336 0.00206 1.90763 A14 1.92620 0.00393 0.00190 0.00270 0.00472 1.93092 A15 1.96426 -0.00122 -0.00130 -0.00237 -0.00338 1.96088 A16 1.91098 -0.00138 0.00151 -0.00610 -0.00473 1.90624 A17 1.85641 -0.00117 -0.00289 0.00658 0.00319 1.85960 A18 1.88137 -0.00060 -0.00153 0.00485 0.00351 1.88488 A19 1.92235 0.00050 0.00220 -0.00497 -0.00279 1.91956 A20 1.94401 0.00003 -0.00184 -0.00320 -0.00663 1.93737 A21 1.90648 0.00112 -0.00159 -0.00041 -0.00169 1.90478 A22 1.85586 -0.00037 -0.00094 -0.00477 -0.00644 1.84942 A23 1.92048 0.00023 0.00057 0.00363 0.00435 1.92483 A24 1.98228 0.00058 0.00144 0.00749 0.00923 1.99151 A25 1.86172 -0.00141 -0.00046 0.00256 0.00197 1.86369 A26 1.93727 -0.00009 0.00097 -0.00835 -0.00729 1.92998 A27 2.14426 0.00064 -0.00247 0.00160 -0.00085 2.14341 A28 2.01357 -0.00059 0.00283 -0.00063 0.00223 2.01580 A29 2.12427 -0.00006 0.00005 -0.00130 -0.00123 2.12304 A30 2.10203 -0.00006 0.00036 0.00139 0.00174 2.10376 A31 2.02847 0.00010 -0.00251 -0.00209 -0.00462 2.02385 A32 2.15268 -0.00004 0.00214 0.00067 0.00280 2.15548 A33 2.03564 0.00023 -0.00059 0.00059 0.00000 2.03564 A34 2.11009 0.00014 0.00145 -0.00058 0.00086 2.11095 A35 2.13744 -0.00037 -0.00087 -0.00003 -0.00091 2.13654 A36 2.15857 -0.00038 -0.00036 -0.00181 -0.00217 2.15640 A37 2.08568 0.00047 0.00028 0.00064 0.00090 2.08659 A38 2.03856 -0.00009 0.00010 0.00135 0.00144 2.04000 A39 2.09887 -0.00016 -0.00014 0.00204 0.00191 2.10077 A40 2.04681 0.00043 0.00060 -0.00084 -0.00024 2.04656 A41 2.05334 0.00033 0.00052 -0.00026 0.00026 2.05360 A42 2.18303 -0.00076 -0.00111 0.00108 -0.00004 2.18299 A43 2.07418 -0.00006 0.00404 0.01151 0.01479 2.08896 A44 2.00868 0.00011 0.00521 0.00873 0.01317 2.02184 A45 2.02912 0.00001 0.00462 0.00880 0.01252 2.04164 A46 1.79492 -0.00028 -0.00369 -0.00265 -0.00694 1.78798 A47 1.92014 0.00045 -0.00140 0.00132 0.00006 1.92020 A48 1.94636 -0.00026 0.00319 -0.00265 0.00079 1.94716 A49 1.93546 0.00075 -0.00251 0.00424 0.00190 1.93737 A50 1.98174 -0.00051 0.00551 -0.00438 0.00129 1.98303 A51 1.88462 -0.00012 -0.00129 0.00395 0.00254 1.88716 A52 1.78927 0.00126 -0.00467 0.00894 0.00397 1.79324 A53 1.85679 0.00034 0.00158 -0.00428 -0.00265 1.85414 A54 1.95222 -0.00084 0.00157 -0.00068 0.00101 1.95323 A55 1.96669 -0.00136 -0.00042 -0.00316 -0.00358 1.96311 A56 1.95648 0.00049 0.00256 0.00044 0.00314 1.95962 A57 1.93544 0.00014 -0.00084 -0.00088 -0.00177 1.93367 A58 1.88224 0.00034 0.00092 -0.00272 -0.00180 1.88045 A59 1.96483 -0.00214 -0.00878 -0.00836 -0.01714 1.94769 A60 1.91141 -0.00078 -0.00344 0.00104 -0.00240 1.90901 D1 1.05977 -0.00199 -0.04938 -0.00342 -0.05281 1.00697 D2 -0.78404 -0.00035 -0.04616 -0.01426 -0.06037 -0.84441 D3 -2.99705 -0.00031 -0.04650 -0.00402 -0.05056 -3.04761 D4 3.10817 0.00031 -0.01017 0.02532 0.01512 3.12328 D5 -1.27994 0.00102 -0.00467 0.01900 0.01436 -1.26559 D6 0.91461 -0.00058 -0.00499 0.01674 0.01175 0.92636 D7 -1.91707 0.00127 0.05672 -0.14784 -0.09112 -2.00819 D8 2.53936 -0.00115 0.05777 -0.17100 -0.11323 2.42613 D9 0.30412 0.00034 0.05374 -0.15920 -0.10545 0.19867 D10 -2.59615 -0.00563 -0.26754 0.12388 -0.14367 -2.73982 D11 -0.48747 -0.00155 -0.26606 0.13043 -0.13565 -0.62312 D12 1.59721 -0.00303 -0.26876 0.13485 -0.13389 1.46331 D13 1.07610 0.00190 -0.04005 0.05634 0.01649 1.09258 D14 -3.13626 0.00229 -0.04326 0.06493 0.02151 -3.11475 D15 -0.99213 0.00111 -0.04025 0.05251 0.01226 -0.97987 D16 -1.02652 -0.00079 -0.03316 0.04782 0.01484 -1.01168 D17 1.04431 -0.00040 -0.03637 0.05642 0.01986 1.06417 D18 -3.09475 -0.00158 -0.03336 0.04400 0.01061 -3.08413 D19 3.14143 0.00021 -0.03216 0.04785 0.01588 -3.12588 D20 -1.07092 0.00060 -0.03538 0.05644 0.02090 -1.05002 D21 1.07321 -0.00058 -0.03236 0.04403 0.01165 1.08485 D22 1.97911 0.00055 -0.02241 0.10496 0.08243 2.06154 D23 -0.15643 0.00047 -0.02013 0.10215 0.08176 -0.07466 D24 -2.21785 0.00079 -0.02042 0.10206 0.08157 -2.13628 D25 -1.66054 -0.00300 0.02523 -0.07209 -0.04696 -1.70750 D26 2.55457 -0.00219 0.02718 -0.07085 -0.04366 2.51092 D27 0.43875 -0.00209 0.02625 -0.06659 -0.04036 0.39840 D28 0.45075 0.00036 0.02490 -0.06582 -0.04103 0.40972 D29 -1.61733 0.00117 0.02685 -0.06458 -0.03772 -1.65505 D30 2.55004 0.00127 0.02592 -0.06032 -0.03443 2.51561 D31 2.48491 -0.00074 0.02260 -0.05896 -0.03654 2.44837 D32 0.41684 0.00007 0.02455 -0.05772 -0.03324 0.38360 D33 -1.69898 0.00017 0.02363 -0.05347 -0.02994 -1.72892 D34 -2.35416 -0.00184 0.00652 -0.10012 -0.09355 -2.44771 D35 -0.20856 -0.00072 0.00677 -0.09422 -0.08730 -0.29587 D36 1.89081 -0.00092 0.00768 -0.10506 -0.09745 1.79336 D37 0.14357 -0.00042 0.01311 -0.01169 0.00115 0.14472 D38 -2.94872 -0.00021 0.00228 -0.00431 -0.00230 -2.95102 D39 -1.92471 -0.00109 0.01448 -0.01013 0.00461 -1.92011 D40 1.26618 -0.00088 0.00365 -0.00276 0.00115 1.26733 D41 2.21870 -0.00034 0.01267 -0.00616 0.00653 2.22523 D42 -0.87359 -0.00013 0.00184 0.00121 0.00307 -0.87052 D43 0.48363 0.00076 0.00947 0.04695 0.05636 0.54000 D44 -1.57911 -0.00016 0.01495 0.04287 0.05784 -1.52127 D45 2.61339 -0.00015 0.01544 0.03875 0.05410 2.66749 D46 2.58081 0.00224 0.00771 0.04766 0.05534 2.63615 D47 0.51807 0.00132 0.01319 0.04358 0.05682 0.57489 D48 -1.57262 0.00134 0.01368 0.03946 0.05308 -1.51954 D49 -1.60485 0.00076 0.00882 0.05011 0.05900 -1.54585 D50 2.61560 -0.00017 0.01431 0.04603 0.06047 2.67607 D51 0.52490 -0.00015 0.01480 0.04191 0.05674 0.58164 D52 -3.09976 0.00004 -0.00857 0.00667 -0.00191 -3.10167 D53 0.03830 -0.00001 -0.01057 -0.00139 -0.01196 0.02634 D54 -0.01054 -0.00019 0.00299 -0.00113 0.00185 -0.00869 D55 3.12752 -0.00025 0.00098 -0.00920 -0.00820 3.11932 D56 3.08621 0.00001 0.00471 -0.00263 0.00207 3.08827 D57 -0.05171 -0.00021 0.00269 0.00371 0.00639 -0.04532 D58 -0.00670 0.00020 -0.00593 0.00456 -0.00136 -0.00806 D59 3.13856 -0.00002 -0.00794 0.01090 0.00297 3.14153 D60 0.01689 0.00007 0.00053 -0.00283 -0.00230 0.01458 D61 -3.12999 -0.00003 -0.00085 -0.00730 -0.00816 -3.13815 D62 -3.12091 0.00013 0.00271 0.00583 0.00855 -3.11236 D63 0.01539 0.00003 0.00132 0.00137 0.00270 0.01809 D64 -0.00693 0.00005 -0.00116 0.00372 0.00256 -0.00437 D65 -3.11811 0.00001 -0.00204 -0.00366 -0.00569 -3.12380 D66 3.14004 0.00015 0.00024 0.00826 0.00850 -3.13464 D67 0.02886 0.00012 -0.00064 0.00088 0.00025 0.02911 D68 -0.01034 -0.00003 -0.00192 -0.00028 -0.00220 -0.01254 D69 3.10160 0.00001 -0.00106 0.00690 0.00584 3.10744 D70 -0.41267 0.00017 0.02331 0.03444 0.05796 -0.35471 D71 -2.93715 0.00008 -0.00125 -0.01508 -0.01653 -2.95368 D72 2.75727 0.00015 0.02250 0.02761 0.05031 2.80759 D73 0.23280 0.00006 -0.00206 -0.02191 -0.02418 0.20862 D74 0.01670 -0.00008 0.00525 -0.00374 0.00151 0.01821 D75 -3.12887 0.00016 0.00744 -0.01060 -0.00317 -3.13204 D76 -0.55589 -0.00108 -0.02025 0.01108 -0.00902 -0.56491 D77 1.43299 -0.00057 -0.02118 0.00970 -0.01144 1.42155 D78 -2.65223 -0.00108 -0.02057 0.00632 -0.01417 -2.66640 D79 1.49605 -0.00037 -0.02501 0.01309 -0.01190 1.48416 D80 -2.79826 0.00014 -0.02594 0.01171 -0.01432 -2.81258 D81 -0.60029 -0.00036 -0.02533 0.00834 -0.01705 -0.61734 D82 -2.66153 -0.00033 -0.02463 0.01827 -0.00621 -2.66774 D83 -0.67266 0.00018 -0.02555 0.01689 -0.00863 -0.68129 D84 1.52532 -0.00033 -0.02495 0.01352 -0.01136 1.51395 D85 3.01012 0.00037 -0.04914 0.04363 -0.00566 3.00446 D86 1.06272 -0.00066 -0.04429 0.03698 -0.00716 1.05556 D87 -1.14655 -0.00036 -0.04671 0.03958 -0.00713 -1.15368 Item Value Threshold Converged? Maximum Force 0.005626 0.000450 NO RMS Force 0.001156 0.000300 NO Maximum Displacement 1.028095 0.001800 NO RMS Displacement 0.215200 0.001200 NO Predicted change in Energy=-7.315113D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.136791 0.184051 -0.041102 2 8 0 0.158700 0.408955 1.538294 3 6 0 1.377166 0.346144 2.306556 4 6 0 1.005520 0.029562 3.747009 5 8 0 0.370982 -1.256180 3.835211 6 6 0 1.130857 -2.144999 4.643514 7 7 0 1.111796 -3.485872 4.035784 8 6 0 0.594048 -3.727934 2.805956 9 6 0 0.558368 -4.995377 2.307016 10 6 0 1.072058 -6.031686 3.150358 11 7 0 1.569091 -5.813638 4.355516 12 6 0 1.628607 -4.545698 4.858549 13 8 0 2.079995 -4.244177 5.958727 14 7 0 1.084455 -7.322530 2.700930 15 1 0 0.476123 -7.593664 1.943017 16 1 0 1.297444 -8.028322 3.393205 17 1 0 0.149233 -5.195880 1.324266 18 1 0 0.212136 -2.866916 2.275486 19 6 0 2.531071 -1.525304 4.751074 20 6 0 2.234932 -0.024390 4.669975 21 8 0 1.818938 0.516290 5.918698 22 1 0 2.538458 0.378530 6.554975 23 1 0 3.081962 0.546516 4.259718 24 1 0 3.150787 -1.849626 3.907149 25 1 0 3.031928 -1.823156 5.674572 26 1 0 0.675743 -2.240413 5.633075 27 1 0 0.297836 0.781563 4.110171 28 1 0 2.039895 -0.420696 1.893322 29 1 0 1.874371 1.321204 2.253785 30 8 0 0.783492 -1.293871 -0.174303 31 1 0 0.823079 -1.584191 -1.098917 32 8 0 1.327103 1.127793 -0.622111 33 1 0 0.942884 1.824691 -1.179888 34 8 0 -1.174646 0.408082 -0.673059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.595479 0.000000 3 C 2.660132 1.441815 0.000000 4 C 3.889516 2.395718 1.520937 0.000000 5 O 4.141848 2.844920 2.432413 1.436506 0.000000 6 C 5.325248 4.136443 3.424592 2.355450 1.421535 7 N 5.571352 4.723932 4.212481 3.528875 2.358084 8 C 4.859882 4.348603 4.178610 3.895339 2.686762 9 C 5.702443 5.473342 5.403912 5.246287 4.043771 10 C 7.049506 6.701854 6.440637 6.090907 4.875038 11 N 7.573242 6.974712 6.494457 5.901769 4.740950 12 C 6.971558 6.142744 5.523224 4.749395 3.667392 13 O 7.706049 6.699496 5.907907 4.930622 4.044523 14 N 8.047706 7.873031 7.684384 7.426558 6.212587 15 H 8.033973 8.019132 7.999036 7.851638 6.614768 16 H 8.976895 8.713500 8.445048 8.070928 6.849497 17 H 5.550499 5.608928 5.760793 5.823070 4.677098 18 H 3.831535 3.358220 3.417896 3.344312 2.247764 19 C 5.623114 4.437506 3.287777 2.398554 2.361613 20 C 5.161384 3.782321 2.541418 1.538256 2.385047 21 O 6.201550 4.685708 3.643032 2.369555 3.095020 22 H 7.022396 5.552591 4.404397 3.218128 3.842830 23 H 5.225175 3.996314 2.600253 2.200391 3.283189 24 H 5.367373 4.434552 3.244847 2.856425 2.843355 25 H 6.714136 5.508771 4.334470 3.354756 3.284105 26 H 6.193931 4.904459 4.271767 2.969644 2.072175 27 H 4.197145 2.602451 2.146525 1.094628 2.057511 28 H 2.780201 2.086448 1.094540 2.169982 2.693369 29 H 3.094965 2.070665 1.095783 2.157072 3.376980 30 O 1.618709 2.494588 3.032616 4.144569 4.030854 31 H 2.171784 3.371782 3.953537 5.110820 4.965642 32 O 1.626365 2.559149 3.031596 4.516496 5.144435 33 H 2.153676 3.163505 3.811823 5.244114 5.913548 34 O 1.472897 2.582226 3.923479 4.943015 5.048091 6 7 8 9 10 6 C 0.000000 7 N 1.472291 0.000000 8 C 2.484042 1.356146 0.000000 9 C 3.729828 2.360831 1.362580 0.000000 10 C 4.164050 2.695687 2.377894 1.431447 0.000000 11 N 3.705928 2.393708 2.775248 2.426409 1.321739 12 C 2.461168 1.437799 2.439710 2.803202 2.331486 13 O 2.652771 2.282574 3.523423 4.026741 3.478227 14 N 5.530154 4.062329 3.629414 2.418176 1.366900 15 H 6.116315 4.653784 3.962630 2.624949 2.062179 16 H 6.017018 4.591429 4.396926 3.305268 2.023938 17 H 4.613986 3.347086 2.132635 1.083232 2.210156 18 H 2.640599 2.071507 1.081021 2.156667 3.394206 19 C 1.534989 2.523848 3.519534 4.680425 4.999849 20 C 2.390955 3.693981 4.459070 5.753707 6.304691 21 O 3.030184 4.479143 5.403977 6.709080 7.148254 22 H 3.464567 4.828591 5.890579 7.130552 7.404905 23 H 3.346395 4.493534 5.155003 6.394852 6.967290 24 H 2.170161 2.617505 3.358211 4.379133 4.731118 25 H 2.186489 3.022773 4.219051 5.246133 5.284361 26 H 1.093373 2.071872 3.195621 4.320448 4.549143 27 H 3.089198 4.345006 4.703646 6.057415 6.923947 28 H 3.370924 3.853156 3.723063 4.826361 5.830957 29 H 4.275298 5.183147 5.238121 6.452432 7.450674 30 O 4.904736 4.757886 3.852596 4.461925 5.795130 31 H 5.777953 5.483147 4.460507 4.827695 6.156179 32 O 6.202941 6.559592 5.988915 6.831101 8.096587 33 H 7.050233 7.445391 6.843996 7.669399 8.971643 34 O 6.332417 6.524101 5.686691 6.409489 7.819003 11 12 13 14 15 11 N 0.000000 12 C 1.365378 0.000000 13 O 2.300982 1.226808 0.000000 14 N 2.291131 3.558401 4.591361 0.000000 15 H 3.191116 4.372487 5.469680 1.008967 0.000000 16 H 2.429951 3.792832 4.638323 1.011311 1.722365 17 H 3.403836 3.886186 5.109972 2.700460 2.497815 18 H 3.853702 3.390709 4.353390 4.560091 4.745774 19 C 4.412673 3.154167 3.009014 6.316931 6.995212 20 C 5.835891 4.565678 4.414917 7.646148 8.235509 21 O 6.524872 5.175313 4.767788 8.505328 9.131295 22 H 6.642306 5.287126 4.683494 8.733504 9.438180 23 H 6.538311 5.329303 5.180859 8.266905 8.855508 24 H 4.291408 3.238981 3.330082 5.973054 6.633673 25 H 4.450140 3.169769 2.616918 6.548153 7.331807 26 H 3.898482 2.611930 2.468409 5.881533 6.504896 27 H 6.721084 5.541726 5.643697 8.263235 8.652906 28 H 5.947089 5.096800 5.581051 7.014300 7.341615 29 H 7.444221 6.423840 6.688971 8.691262 9.029205 30 O 6.447070 6.051297 6.928151 6.685976 6.653188 31 H 6.942305 6.701552 7.646287 6.887357 6.744443 32 O 8.545103 7.894114 8.528325 9.083470 9.130600 33 H 9.453936 8.804248 9.438432 9.937426 9.933570 34 O 8.457213 7.937055 8.730222 8.732107 8.578859 16 17 18 19 20 16 H 0.000000 17 H 3.690749 0.000000 18 H 5.391409 2.516515 0.000000 19 C 6.756840 5.557814 3.647727 0.000000 20 C 8.159164 6.502939 4.231458 1.531998 0.000000 21 O 8.925272 7.518352 5.225026 2.457354 1.422918 22 H 9.067087 8.008917 5.853094 2.622727 1.951332 23 H 8.801317 7.084693 4.881044 2.199397 1.100774 24 H 6.471113 5.184402 3.511819 1.096103 2.179949 25 H 6.834995 6.213723 4.538110 1.091981 2.209067 26 H 6.237261 5.251460 3.446859 2.175213 2.875655 27 H 8.895355 6.596452 4.084705 3.274100 2.171470 28 H 7.789535 5.167282 3.077457 3.102927 2.811565 29 H 9.436352 6.805328 4.505979 3.843216 2.789014 30 O 7.638330 4.227726 2.966882 5.231341 5.213951 31 H 7.869626 4.401157 3.661316 6.094514 6.140555 32 O 9.997904 6.720461 5.059340 6.112248 5.491616 33 H 10.868337 7.495938 5.872375 6.994363 6.269720 34 O 9.686002 6.094780 4.619816 6.847739 6.352973 21 22 23 24 25 21 O 0.000000 22 H 0.970327 0.000000 23 H 2.085272 2.364703 0.000000 24 H 3.379011 3.514343 2.422919 0.000000 25 H 2.646498 2.421991 2.760373 1.771613 0.000000 26 H 2.997981 3.343421 3.929755 3.042595 2.393206 27 H 2.378002 3.340642 2.798029 3.886349 4.087441 28 H 4.138892 4.755874 2.760658 2.707659 4.153176 29 H 3.752672 4.453075 2.466208 3.796973 4.788394 30 O 6.439992 7.152622 5.322642 4.750915 6.288477 31 H 7.392610 8.085596 6.193337 5.527149 7.128553 32 O 6.587718 7.317058 5.220121 5.718832 7.159800 33 H 7.271129 8.029031 5.983201 6.652322 8.040803 34 O 7.240478 8.126037 6.516913 6.692153 7.935118 26 27 28 29 30 26 H 0.000000 27 H 3.405054 0.000000 28 H 4.376989 3.065065 0.000000 29 H 5.053852 2.494563 1.786490 0.000000 30 O 5.884997 4.785395 2.572169 3.731520 0.000000 31 H 6.765505 5.745196 3.433344 4.559292 0.969930 32 O 7.134174 4.855282 3.038634 2.933886 2.522003 33 H 7.938067 5.430371 3.961037 3.593227 3.280554 34 O 7.085604 5.018663 4.196005 4.323969 2.641913 31 32 33 34 31 H 0.000000 32 O 2.799328 0.000000 33 H 3.411947 0.971806 0.000000 34 O 2.853316 2.603714 2.597612 0.000000 Stoichiometry C9H14N3O7P Framework group C1[X(C9H14N3O7P)] Deg. of freedom 96 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 3.420491 -1.237135 -0.074156 2 8 0 2.738912 0.128141 -0.540014 3 6 0 2.092872 1.020846 0.389793 4 6 0 1.096844 1.866050 -0.389186 5 8 0 0.078649 1.038330 -0.973744 6 6 0 -1.205150 1.372567 -0.462953 7 7 0 -1.976009 0.136673 -0.248517 8 6 0 -1.429008 -1.099231 -0.360154 9 6 0 -2.196435 -2.213284 -0.197163 10 6 0 -3.585909 -2.001317 0.073896 11 7 0 -4.136265 -0.803799 0.174150 12 6 0 -3.374070 0.320158 0.032599 13 8 0 -3.791630 1.470539 0.118181 14 7 0 -4.406587 -3.076969 0.268513 15 1 0 -4.128779 -3.985449 -0.071340 16 1 0 -5.397861 -2.877512 0.287056 17 1 0 -1.765818 -3.203641 -0.281741 18 1 0 -0.374087 -1.130406 -0.594199 19 6 0 -0.952755 2.183780 0.815493 20 6 0 0.371923 2.887429 0.503846 21 8 0 0.194222 4.054719 -0.290228 22 1 0 -0.370202 4.667573 0.207135 23 1 0 0.946315 3.117839 1.414169 24 1 0 -0.847112 1.509388 1.673092 25 1 0 -1.775126 2.871468 1.023370 26 1 0 -1.760182 1.968188 -1.192774 27 1 0 1.619521 2.382849 -1.200320 28 1 0 1.591765 0.444477 1.173826 29 1 0 2.855027 1.663890 0.844054 30 8 0 2.181951 -2.000491 0.635438 31 1 0 2.442611 -2.875132 0.963805 32 8 0 4.346808 -0.837033 1.201351 33 1 0 5.281622 -0.982735 0.979310 34 8 0 4.138226 -1.957591 -1.139626 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4197798 0.1932963 0.1401890 Standard basis: 6-31G(d) (6D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 332 symmetry adapted basis functions of A symmetry. 332 basis functions, 640 primitive gaussians, 332 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1839.6906464825 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 332 RedAO= T EigKep= 1.17D-03 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/484748/Gau-9705.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999964 -0.000904 0.002706 0.008051 Ang= -0.98 deg. B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999952 0.006650 -0.005298 -0.004898 Ang= 1.12 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) = -1383.63456799 A.U. after 12 cycles NFock= 12 Conv=0.55D-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 -0.001397318 0.001968218 -0.000503218 2 8 0.000017095 -0.002983128 -0.001719690 3 6 -0.000414088 -0.000250105 0.000105213 4 6 0.000364698 -0.001123129 0.000112362 5 8 0.001050345 -0.000696839 -0.000501866 6 6 -0.000379743 0.002134210 -0.000239679 7 7 0.000544381 -0.000533943 0.000717211 8 6 -0.000391846 -0.000648763 0.000132924 9 6 -0.000041120 0.000575270 -0.000305540 10 6 -0.000471172 -0.000007710 0.000189661 11 7 0.000558450 -0.000172972 0.000192033 12 6 -0.001311239 0.000171987 -0.000413900 13 8 0.000558856 -0.000193449 -0.000051443 14 7 0.000659899 -0.000202752 0.000264562 15 1 -0.000016562 0.000238776 0.000068222 16 1 -0.000203819 0.000134123 -0.000036611 17 1 0.000102593 -0.000055326 -0.000045748 18 1 -0.000065459 0.001052083 -0.001020598 19 6 0.000138975 -0.000231585 0.000324004 20 6 -0.000482375 0.000034399 0.000816259 21 8 0.000722476 0.000387588 0.000603389 22 1 -0.000296599 -0.000108801 0.000385006 23 1 0.000046666 0.000041952 0.000133544 24 1 -0.000181882 0.000141588 -0.000462573 25 1 0.000153960 -0.000099040 -0.000613796 26 1 -0.000356259 -0.000157494 0.000183484 27 1 0.000269333 0.000120685 0.000220123 28 1 0.000378737 -0.000126897 0.000463975 29 1 -0.000085275 -0.000111771 -0.000585969 30 8 0.000686303 0.000042052 0.004407507 31 1 -0.000094204 -0.000012725 -0.001151012 32 8 0.000859097 -0.000154170 -0.001848525 33 1 -0.000286367 0.000360087 0.000946227 34 8 -0.000636539 0.000467580 -0.000765540 ------------------------------------------------------------------- Cartesian Forces: Max 0.004407507 RMS 0.000803763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005057770 RMS 0.000707556 Search for a local minimum. Step number 40 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 28 29 30 31 33 34 35 36 37 38 40 32 DE= 4.46D-04 DEPred=-7.32D-04 R=-6.10D-01 Trust test=-6.10D-01 RLast= 6.32D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 1 1 -1 1 -1 1 1 1 1 -1 1 -1 1 1 -1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.93715. Iteration 1 RMS(Cart)= 0.10703791 RMS(Int)= 0.00470294 Iteration 2 RMS(Cart)= 0.01024541 RMS(Int)= 0.00003517 Iteration 3 RMS(Cart)= 0.00006856 RMS(Int)= 0.00001657 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001657 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01502 -0.00144 0.00235 0.00000 0.00235 3.01737 R2 3.05892 -0.00006 -0.00367 0.00000 -0.00367 3.05525 R3 3.07338 0.00086 0.00137 0.00000 0.00137 3.07476 R4 2.78337 0.00097 0.00075 0.00000 0.00075 2.78412 R5 2.72464 0.00104 0.00180 0.00000 0.00180 2.72644 R6 2.87415 0.00021 0.00398 0.00000 0.00398 2.87813 R7 2.06838 0.00014 0.00059 0.00000 0.00059 2.06897 R8 2.07073 -0.00011 0.00007 0.00000 0.00007 2.07080 R9 2.71460 -0.00140 -0.00375 0.00000 -0.00373 2.71087 R10 2.90688 0.00095 -0.00127 0.00000 -0.00126 2.90563 R11 2.06855 -0.00002 -0.00071 0.00000 -0.00071 2.06784 R12 2.68631 -0.00212 -0.00646 0.00000 -0.00646 2.67985 R13 2.78223 -0.00020 0.00537 0.00000 0.00537 2.78760 R14 2.90071 -0.00025 0.00299 0.00000 0.00297 2.90368 R15 2.06618 0.00033 -0.00010 0.00000 -0.00010 2.06608 R16 2.56275 0.00074 0.00141 0.00000 0.00141 2.56416 R17 2.71705 -0.00041 -0.00358 0.00000 -0.00358 2.71347 R18 2.57490 -0.00026 -0.00041 0.00000 -0.00041 2.57449 R19 2.04283 0.00136 0.00304 0.00000 0.00304 2.04587 R20 2.70504 0.00048 0.00091 0.00000 0.00091 2.70595 R21 2.04701 0.00001 -0.00008 0.00000 -0.00008 2.04693 R22 2.49772 -0.00009 -0.00062 0.00000 -0.00061 2.49711 R23 2.58307 -0.00025 0.00269 0.00000 0.00269 2.58576 R24 2.58019 -0.00036 0.00044 0.00000 0.00044 2.58064 R25 2.31833 0.00011 0.00060 0.00000 0.00060 2.31893 R26 1.90667 -0.00011 0.00067 0.00000 0.00067 1.90734 R27 1.91110 -0.00016 0.00026 0.00000 0.00026 1.91136 R28 2.89506 0.00007 0.00042 0.00000 0.00041 2.89547 R29 2.07133 0.00021 0.00009 0.00000 0.00009 2.07143 R30 2.06354 -0.00042 -0.00090 0.00000 -0.00090 2.06265 R31 2.68893 0.00085 -0.00048 0.00000 -0.00048 2.68844 R32 2.08016 0.00001 0.00043 0.00000 0.00043 2.08059 R33 1.83365 0.00005 -0.00023 0.00000 -0.00023 1.83342 R34 1.83290 0.00110 0.00231 0.00000 0.00231 1.83521 R35 1.83645 -0.00017 0.00025 0.00000 0.00025 1.83670 A1 1.77693 -0.00506 -0.02215 0.00000 -0.02215 1.75478 A2 1.83568 0.00172 0.01474 0.00000 0.01474 1.85042 A3 1.99931 0.00131 -0.00055 0.00000 -0.00055 1.99876 A4 1.78034 0.00090 -0.00693 0.00000 -0.00693 1.77340 A5 2.04799 0.00176 0.01423 0.00000 0.01423 2.06222 A6 1.99338 -0.00096 -0.00112 0.00000 -0.00112 1.99226 A7 2.13286 -0.00004 -0.00343 0.00000 -0.00343 2.12943 A8 1.88306 0.00002 -0.00141 0.00000 -0.00141 1.88165 A9 1.91882 0.00023 -0.00696 0.00000 -0.00696 1.91187 A10 1.89550 -0.00018 0.00579 0.00000 0.00579 1.90129 A11 1.93873 -0.00082 -0.00062 0.00000 -0.00062 1.93811 A12 1.91952 0.00088 0.00683 0.00000 0.00683 1.92635 A13 1.90763 -0.00011 -0.00349 0.00000 -0.00349 1.90414 A14 1.93092 -0.00182 -0.00215 0.00000 -0.00217 1.92875 A15 1.96088 0.00136 0.00160 0.00000 0.00157 1.96245 A16 1.90624 0.00030 0.00624 0.00000 0.00626 1.91250 A17 1.85960 0.00047 -0.00645 0.00000 -0.00639 1.85321 A18 1.88488 0.00027 -0.00512 0.00000 -0.00515 1.87973 A19 1.91956 -0.00062 0.00525 0.00000 0.00525 1.92481 A20 1.93737 0.00005 0.00401 0.00000 0.00416 1.94153 A21 1.90478 -0.00103 -0.00032 0.00000 -0.00034 1.90444 A22 1.84942 0.00048 0.00490 0.00000 0.00495 1.85437 A23 1.92483 0.00013 -0.00340 0.00000 -0.00341 1.92142 A24 1.99151 -0.00004 -0.00692 0.00000 -0.00694 1.98457 A25 1.86369 0.00023 -0.00240 0.00000 -0.00239 1.86130 A26 1.92998 0.00021 0.00799 0.00000 0.00798 1.93796 A27 2.14341 -0.00089 -0.00217 0.00000 -0.00217 2.14124 A28 2.01580 0.00060 0.00131 0.00000 0.00131 2.01711 A29 2.12304 0.00030 0.00121 0.00000 0.00121 2.12425 A30 2.10376 -0.00039 -0.00120 0.00000 -0.00120 2.10257 A31 2.02385 0.00038 0.00132 0.00000 0.00132 2.02517 A32 2.15548 0.00001 -0.00005 0.00000 -0.00005 2.15543 A33 2.03564 -0.00014 -0.00071 0.00000 -0.00071 2.03493 A34 2.11095 0.00014 0.00093 0.00000 0.00093 2.11188 A35 2.13654 0.00000 -0.00019 0.00000 -0.00019 2.13635 A36 2.15640 0.00035 0.00160 0.00000 0.00160 2.15800 A37 2.08659 0.00015 -0.00051 0.00000 -0.00051 2.08607 A38 2.04000 -0.00051 -0.00123 0.00000 -0.00123 2.03877 A39 2.10077 -0.00026 -0.00195 0.00000 -0.00195 2.09882 A40 2.04656 0.00013 0.00094 0.00000 0.00094 2.04751 A41 2.05360 0.00028 0.00038 0.00000 0.00038 2.05398 A42 2.18299 -0.00040 -0.00130 0.00000 -0.00130 2.18169 A43 2.08896 -0.00031 -0.00901 0.00000 -0.00900 2.07996 A44 2.02184 0.00003 -0.00610 0.00000 -0.00608 2.01576 A45 2.04164 0.00014 -0.00620 0.00000 -0.00618 2.03547 A46 1.78798 -0.00007 0.00207 0.00000 0.00212 1.79010 A47 1.92020 -0.00026 -0.00173 0.00000 -0.00173 1.91846 A48 1.94716 0.00029 0.00309 0.00000 0.00307 1.95022 A49 1.93737 -0.00014 -0.00479 0.00000 -0.00481 1.93256 A50 1.98303 0.00017 0.00540 0.00000 0.00539 1.98842 A51 1.88716 -0.00001 -0.00393 0.00000 -0.00392 1.88323 A52 1.79324 -0.00109 -0.00932 0.00000 -0.00927 1.78397 A53 1.85414 0.00063 0.00437 0.00000 0.00436 1.85850 A54 1.95323 0.00036 0.00094 0.00000 0.00092 1.95415 A55 1.96311 0.00059 0.00286 0.00000 0.00285 1.96596 A56 1.95962 -0.00013 0.00012 0.00000 0.00010 1.95972 A57 1.93367 -0.00034 0.00066 0.00000 0.00067 1.93434 A58 1.88045 0.00071 0.00279 0.00000 0.00279 1.88324 A59 1.94769 -0.00066 0.00553 0.00000 0.00553 1.95323 A60 1.90901 -0.00055 -0.00188 0.00000 -0.00188 1.90714 D1 1.00697 0.00021 -0.00971 0.00000 -0.00971 0.99726 D2 -0.84441 0.00046 0.00123 0.00000 0.00123 -0.84318 D3 -3.04761 -0.00050 -0.00837 0.00000 -0.00837 -3.05598 D4 3.12328 -0.00059 -0.02636 0.00000 -0.02636 3.09692 D5 -1.26559 0.00002 -0.01905 0.00000 -0.01905 -1.28464 D6 0.92636 0.00060 -0.01700 0.00000 -0.01700 0.90936 D7 -2.00819 -0.00175 0.15340 0.00000 0.15340 -1.85479 D8 2.42613 0.00288 0.17538 0.00000 0.17538 2.60150 D9 0.19867 0.00060 0.16326 0.00000 0.16326 0.36193 D10 -2.73982 0.00077 -0.18612 0.00000 -0.18612 -2.92593 D11 -0.62312 -0.00008 -0.19186 0.00000 -0.19186 -0.81498 D12 1.46331 -0.00019 -0.19674 0.00000 -0.19674 1.26657 D13 1.09258 -0.00065 -0.06346 0.00000 -0.06349 1.02909 D14 -3.11475 -0.00040 -0.07202 0.00000 -0.07200 3.09644 D15 -0.97987 -0.00006 -0.05974 0.00000 -0.05973 -1.03960 D16 -1.01168 -0.00044 -0.05366 0.00000 -0.05369 -1.06537 D17 1.06417 -0.00020 -0.06222 0.00000 -0.06220 1.00198 D18 -3.08413 0.00014 -0.04994 0.00000 -0.04993 -3.13407 D19 -3.12588 -0.00035 -0.05344 0.00000 -0.05347 3.10384 D20 -1.05002 -0.00011 -0.06200 0.00000 -0.06198 -1.11200 D21 1.08485 0.00023 -0.04971 0.00000 -0.04971 1.03514 D22 2.06154 0.00064 -0.10412 0.00000 -0.10411 1.95742 D23 -0.07466 -0.00024 -0.10075 0.00000 -0.10074 -0.17540 D24 -2.13628 0.00010 -0.10092 0.00000 -0.10092 -2.23720 D25 -1.70750 0.00135 0.07426 0.00000 0.07427 -1.63323 D26 2.51092 0.00092 0.07349 0.00000 0.07349 2.58441 D27 0.39840 0.00072 0.06930 0.00000 0.06930 0.46770 D28 0.40972 0.00022 0.06831 0.00000 0.06831 0.47803 D29 -1.65505 -0.00021 0.06754 0.00000 0.06753 -1.58752 D30 2.51561 -0.00041 0.06334 0.00000 0.06335 2.57896 D31 2.44837 0.00048 0.06135 0.00000 0.06136 2.50973 D32 0.38360 0.00005 0.06058 0.00000 0.06058 0.44418 D33 -1.72892 -0.00015 0.05638 0.00000 0.05639 -1.67253 D34 -2.44771 0.00029 0.09548 0.00000 0.09548 -2.35223 D35 -0.29587 -0.00005 0.08993 0.00000 0.08992 -0.20595 D36 1.79336 0.00055 0.10053 0.00000 0.10054 1.89390 D37 0.14472 0.00032 0.01464 0.00000 0.01465 0.15938 D38 -2.95102 0.00020 0.00489 0.00000 0.00491 -2.94611 D39 -1.92011 0.00046 0.01304 0.00000 0.01303 -1.90708 D40 1.26733 0.00033 0.00330 0.00000 0.00328 1.27061 D41 2.22523 0.00005 0.00908 0.00000 0.00907 2.23430 D42 -0.87052 -0.00007 -0.00067 0.00000 -0.00067 -0.87119 D43 0.54000 0.00039 -0.04147 0.00000 -0.04147 0.49853 D44 -1.52127 0.00070 -0.03628 0.00000 -0.03628 -1.55755 D45 2.66749 0.00070 -0.03219 0.00000 -0.03218 2.63531 D46 2.63615 -0.00059 -0.04262 0.00000 -0.04262 2.59353 D47 0.57489 -0.00027 -0.03743 0.00000 -0.03743 0.53745 D48 -1.51954 -0.00028 -0.03334 0.00000 -0.03334 -1.55288 D49 -1.54585 -0.00016 -0.04471 0.00000 -0.04471 -1.59057 D50 2.67607 0.00015 -0.03952 0.00000 -0.03953 2.63654 D51 0.58164 0.00014 -0.03543 0.00000 -0.03543 0.54621 D52 -3.10167 -0.00023 -0.00848 0.00000 -0.00848 -3.11015 D53 0.02634 0.00013 -0.00147 0.00000 -0.00147 0.02487 D54 -0.00869 -0.00010 0.00185 0.00000 0.00185 -0.00684 D55 3.11932 0.00026 0.00886 0.00000 0.00886 3.12818 D56 3.08827 0.00020 0.00371 0.00000 0.00371 3.09198 D57 -0.04532 -0.00026 -0.00276 0.00000 -0.00276 -0.04808 D58 -0.00806 0.00012 -0.00584 0.00000 -0.00584 -0.01389 D59 3.14153 -0.00035 -0.01230 0.00000 -0.01230 3.12923 D60 0.01458 0.00007 0.00280 0.00000 0.00280 0.01738 D61 -3.13815 0.00019 0.00662 0.00000 0.00662 -3.13153 D62 -3.11236 -0.00032 -0.00476 0.00000 -0.00476 -3.11713 D63 0.01809 -0.00020 -0.00094 0.00000 -0.00094 0.01715 D64 -0.00437 -0.00007 -0.00379 0.00000 -0.00379 -0.00816 D65 -3.12380 0.00014 0.00289 0.00000 0.00289 -3.12091 D66 -3.13464 -0.00020 -0.00768 0.00000 -0.00768 3.14087 D67 0.02911 0.00001 -0.00100 0.00000 -0.00100 0.02811 D68 -0.01254 0.00010 -0.00024 0.00000 -0.00024 -0.01278 D69 3.10744 -0.00010 -0.00674 0.00000 -0.00674 3.10070 D70 -0.35471 -0.00013 -0.02637 0.00000 -0.02637 -0.38108 D71 -2.95368 0.00009 0.01399 0.00000 0.01400 -2.93968 D72 2.80759 0.00006 -0.02017 0.00000 -0.02018 2.78741 D73 0.20862 0.00028 0.02019 0.00000 0.02019 0.22881 D74 0.01821 -0.00011 0.00488 0.00000 0.00488 0.02309 D75 -3.13204 0.00039 0.01188 0.00000 0.01188 -3.12016 D76 -0.56491 0.00008 -0.01582 0.00000 -0.01584 -0.58074 D77 1.42155 0.00047 -0.01466 0.00000 -0.01467 1.40688 D78 -2.66640 0.00038 -0.01137 0.00000 -0.01139 -2.67779 D79 1.48416 -0.00032 -0.01884 0.00000 -0.01884 1.46531 D80 -2.81258 0.00007 -0.01768 0.00000 -0.01767 -2.83025 D81 -0.61734 -0.00002 -0.01439 0.00000 -0.01439 -0.63173 D82 -2.66774 -0.00031 -0.02371 0.00000 -0.02372 -2.69146 D83 -0.68129 0.00007 -0.02255 0.00000 -0.02255 -0.70383 D84 1.51395 -0.00001 -0.01926 0.00000 -0.01926 1.49469 D85 3.00446 -0.00061 -0.05361 0.00000 -0.05358 2.95088 D86 1.05556 0.00004 -0.04640 0.00000 -0.04642 1.00914 D87 -1.15368 0.00003 -0.04932 0.00000 -0.04932 -1.20300 Item Value Threshold Converged? Maximum Force 0.005058 0.000450 NO RMS Force 0.000708 0.000300 NO Maximum Displacement 0.520146 0.001800 NO RMS Displacement 0.108149 0.001200 NO Predicted change in Energy=-1.224093D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.168448 0.048908 -0.066831 2 8 0 0.159396 0.175756 1.524819 3 6 0 1.378355 0.219781 2.295392 4 6 0 1.010063 0.030392 3.761050 5 8 0 0.335768 -1.221280 3.952150 6 6 0 1.129045 -2.122196 4.707211 7 7 0 1.094119 -3.450422 4.066422 8 6 0 0.544855 -3.659748 2.843454 9 6 0 0.504373 -4.912507 2.309614 10 6 0 1.044371 -5.968774 3.111559 11 7 0 1.572752 -5.782517 4.308327 12 6 0 1.640967 -4.527607 4.842600 13 8 0 2.131430 -4.252663 5.933331 14 7 0 1.056503 -7.247092 2.623643 15 1 0 0.414268 -7.498557 1.886736 16 1 0 1.278065 -7.968171 3.297426 17 1 0 0.076330 -5.088039 1.330193 18 1 0 0.148695 -2.784501 2.344371 19 6 0 2.534720 -1.505238 4.773968 20 6 0 2.244748 -0.003853 4.676784 21 8 0 1.840938 0.557545 5.920061 22 1 0 2.545102 0.389387 6.565954 23 1 0 3.089929 0.557804 4.249690 24 1 0 3.131148 -1.841380 3.917912 25 1 0 3.061188 -1.796406 5.684702 26 1 0 0.706910 -2.246168 5.708104 27 1 0 0.327940 0.826890 4.073605 28 1 0 2.055585 -0.570246 1.954920 29 1 0 1.858847 1.193167 2.145505 30 8 0 1.013573 -1.317179 -0.249882 31 1 0 1.086550 -1.575901 -1.183087 32 8 0 1.227550 1.163068 -0.600104 33 1 0 0.740496 1.903776 -0.998594 34 8 0 -1.161819 0.132832 -0.694476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.596722 0.000000 3 C 2.659544 1.442769 0.000000 4 C 3.919354 2.396977 1.523043 0.000000 5 O 4.218245 2.806199 2.430739 1.434531 0.000000 6 C 5.331784 4.043318 3.371036 2.354361 1.418116 7 N 5.494176 4.525773 4.085062 3.495195 2.357377 8 C 4.729225 4.074121 4.005726 3.830866 2.686829 9 C 5.511440 5.159974 5.206191 5.176354 4.043699 10 C 6.861625 6.407509 6.251070 6.034319 4.873131 11 N 7.424258 6.726553 6.333820 5.865667 4.739396 12 C 6.871341 5.943429 5.393971 4.726854 3.664457 13 O 7.639291 6.552465 5.814162 4.931616 4.042123 14 N 7.826808 7.557175 7.481012 7.365978 6.212471 15 H 7.800070 7.687069 7.789044 7.781588 6.608805 16 H 8.764875 8.409346 8.249647 8.016470 6.843765 17 H 5.324320 5.268046 5.549759 5.742757 4.679079 18 H 3.720550 3.071628 3.246563 3.266888 2.250246 19 C 5.607847 4.361752 3.233607 2.389297 2.364615 20 C 5.178387 3.783628 2.543949 1.537591 2.377273 21 O 6.236892 4.721388 3.669645 2.372672 3.049989 22 H 7.053953 5.581243 4.430323 3.217562 3.782509 23 H 5.237021 4.019815 2.619738 2.200631 3.292275 24 H 5.313093 4.315905 3.154875 2.833220 2.863537 25 H 6.697258 5.441916 4.287699 3.353318 3.280308 26 H 6.237564 4.864706 4.263608 3.010922 2.066765 27 H 4.215911 2.636038 2.152671 1.094254 2.051784 28 H 2.834099 2.082556 1.094854 2.171633 2.714875 29 H 3.010185 2.075696 1.095820 2.163901 3.378357 30 O 1.616768 2.471444 2.995619 4.231257 4.257427 31 H 2.174613 3.355692 3.925486 5.199089 5.201932 32 O 1.627092 2.575080 3.049005 4.511089 5.215689 33 H 2.153127 3.113093 3.754071 5.122153 5.868531 34 O 1.473292 2.583160 3.924200 4.957749 5.066312 6 7 8 9 10 6 C 0.000000 7 N 1.475133 0.000000 8 C 2.485746 1.356893 0.000000 9 C 3.731558 2.360480 1.362362 0.000000 10 C 4.165266 2.693758 2.377603 1.431926 0.000000 11 N 3.708630 2.392963 2.776432 2.427593 1.321413 12 C 2.463006 1.435905 2.439514 2.802858 2.330106 13 O 2.654626 2.281436 3.523649 4.026665 3.476942 14 N 5.532728 4.061740 3.630309 2.419453 1.368323 15 H 6.113203 4.647647 3.958386 2.621946 2.058509 16 H 6.015407 4.586419 4.393882 3.303249 2.021571 17 H 4.616133 3.347331 2.132953 1.083188 2.210444 18 H 2.642489 2.074304 1.082628 2.157805 3.395645 19 C 1.536560 2.521843 3.511176 4.669564 4.990780 20 C 2.394388 3.684471 4.429029 5.720776 6.282604 21 O 3.026352 4.478563 5.378746 6.689036 7.149479 22 H 3.430479 4.805949 5.852647 7.098667 7.389942 23 H 3.352132 4.481375 5.122757 6.353998 6.933676 24 H 2.170315 2.600108 3.339136 4.349528 4.694702 25 H 2.189705 3.037098 4.228081 5.257244 5.300686 26 H 1.093322 2.072506 3.198545 4.324363 4.551233 27 H 3.120951 4.345398 4.657279 6.006952 6.900714 28 H 3.292739 3.698415 3.552016 4.624640 5.612884 29 H 4.252833 5.083076 5.075874 6.256260 7.272553 30 O 5.023361 4.815360 3.908459 4.442599 5.739125 31 H 5.915730 5.574158 4.566058 4.865268 6.143541 32 O 6.242616 6.563426 5.965208 6.775105 8.041962 33 H 6.993971 7.378813 6.764053 7.580350 8.886098 34 O 6.285812 6.371430 5.460160 6.103785 7.522152 11 12 13 14 15 11 N 0.000000 12 C 1.365613 0.000000 13 O 2.300697 1.227127 0.000000 14 N 2.291212 3.558225 4.590872 0.000000 15 H 3.186061 4.366746 5.464376 1.009323 0.000000 16 H 2.426076 3.789029 4.634784 1.011448 1.719514 17 H 3.404535 3.885766 5.109810 2.700975 2.496907 18 H 3.856574 3.392115 4.355154 4.562547 4.743658 19 C 4.408777 3.152493 3.009171 6.306973 6.982285 20 C 5.829262 4.566880 4.432171 7.621799 8.204000 21 O 6.547213 5.201892 4.818990 8.508471 9.121617 22 H 6.643398 5.288122 4.703187 8.722015 9.415689 23 H 6.519581 5.320943 5.185939 8.227712 8.811792 24 H 4.256006 3.208037 3.297824 5.933044 6.596270 25 H 4.472017 3.191492 2.638081 6.564970 7.344744 26 H 3.900618 2.612762 2.471033 5.886031 6.502006 27 H 6.729704 5.566510 5.702019 8.235435 8.608306 28 H 5.739287 4.916432 5.421595 6.784219 7.120398 29 H 7.308887 6.328432 6.639202 8.491782 8.814752 30 O 6.405403 6.052589 6.935329 6.589602 6.567628 31 H 6.934526 6.732671 7.674649 6.830411 6.704748 32 O 8.511933 7.885285 8.534220 9.008474 9.048179 33 H 9.377375 8.734591 9.374861 9.846769 9.840500 34 O 8.215672 7.761090 8.602667 8.390123 8.208825 16 17 18 19 20 16 H 0.000000 17 H 3.689083 0.000000 18 H 5.390197 2.517951 0.000000 19 C 6.747507 5.544341 3.637660 0.000000 20 C 8.140483 6.461474 4.191132 1.532216 0.000000 21 O 8.937722 7.486878 5.178660 2.459662 1.422663 22 H 9.062970 7.969329 5.799835 2.607859 1.952899 23 H 8.768232 7.034257 4.842737 2.199833 1.100999 24 H 6.430901 5.154512 3.501504 1.096152 2.176717 25 H 6.853415 6.221412 4.540568 1.091505 2.212627 26 H 6.235295 5.257372 3.451972 2.182310 2.908014 27 H 8.880219 6.525029 4.008058 3.286215 2.174422 28 H 7.558845 4.971738 2.948020 3.008456 2.786598 29 H 9.251721 6.579943 4.334283 3.827142 2.826508 30 O 7.542482 4.194573 3.103416 5.252458 5.245250 31 H 7.808508 4.435340 3.844898 6.130962 6.176637 32 O 9.928384 6.642867 5.041543 6.140782 5.499267 33 H 10.779615 7.399314 5.788401 6.939963 6.173471 34 O 9.354922 5.734962 4.411674 6.800849 6.361903 21 22 23 24 25 21 O 0.000000 22 H 0.970206 0.000000 23 H 2.085694 2.385430 0.000000 24 H 3.380545 3.511680 2.422366 0.000000 25 H 2.661858 2.412600 2.757242 1.768747 0.000000 26 H 3.031791 3.325809 3.958284 3.040654 2.396970 27 H 2.402314 3.364375 2.780647 3.873226 4.116790 28 H 4.127994 4.735204 2.758321 2.574092 4.052897 29 H 3.827742 4.545038 2.519295 3.737466 4.786344 30 O 6.501332 7.191214 5.298392 4.704191 6.296163 31 H 7.454892 8.126338 6.171005 5.501913 7.149430 32 O 6.576888 7.327135 5.230230 5.750031 7.184671 33 H 7.133800 7.922901 5.905588 6.626721 7.983947 34 O 7.276608 8.156035 6.534733 6.603120 7.889845 26 27 28 29 30 26 H 0.000000 27 H 3.501271 0.000000 28 H 4.325972 3.070110 0.000000 29 H 5.084103 2.489057 1.784561 0.000000 30 O 6.037770 4.874389 2.550460 3.571303 0.000000 31 H 6.934112 5.829383 3.434743 4.398148 0.971151 32 O 7.189398 4.771359 3.196587 2.817412 2.513974 33 H 7.886886 5.201643 4.071056 3.411896 3.318086 34 O 7.081301 5.043381 4.226737 4.279512 2.651892 31 32 33 34 31 H 0.000000 32 O 2.803872 0.000000 33 H 3.501706 0.971939 0.000000 34 O 2.865950 2.603723 2.616779 0.000000 Stoichiometry C9H14N3O7P Framework group C1[X(C9H14N3O7P)] Deg. of freedom 96 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 3.362173 -1.238715 -0.061269 2 8 0 2.565836 0.056626 -0.548570 3 6 0 1.990855 0.996275 0.383115 4 6 0 1.060525 1.915810 -0.397014 5 8 0 0.032725 1.155922 -1.048224 6 6 0 -1.239722 1.421029 -0.481083 7 7 0 -1.950593 0.145532 -0.271830 8 6 0 -1.349824 -1.061612 -0.423606 9 6 0 -2.059139 -2.212386 -0.254429 10 6 0 -3.447955 -2.068509 0.063225 11 7 0 -4.049637 -0.900453 0.203780 12 6 0 -3.342795 0.259221 0.060845 13 8 0 -3.807032 1.387394 0.193326 14 7 0 -4.211550 -3.184980 0.269919 15 1 0 -3.906708 -4.067447 -0.113560 16 1 0 -5.210048 -3.028420 0.308880 17 1 0 -1.586115 -3.180609 -0.364380 18 1 0 -0.299977 -1.040104 -0.687127 19 6 0 -0.978014 2.202427 0.815814 20 6 0 0.337599 2.925639 0.509524 21 8 0 0.147801 4.102077 -0.267611 22 1 0 -0.455134 4.686503 0.218411 23 1 0 0.914179 3.147268 1.420916 24 1 0 -0.852030 1.505725 1.652644 25 1 0 -1.805219 2.871986 1.058314 26 1 0 -1.846234 2.007095 -1.176802 27 1 0 1.628152 2.440117 -1.171801 28 1 0 1.444979 0.452981 1.161291 29 1 0 2.797153 1.574662 0.848059 30 8 0 2.235421 -1.952184 0.852696 31 1 0 2.542943 -2.801178 1.210152 32 8 0 4.416784 -0.720525 1.064211 33 1 0 5.313498 -0.723997 0.689301 34 8 0 3.976121 -2.023302 -1.146663 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4092760 0.2006028 0.1431275 Standard basis: 6-31G(d) (6D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 332 symmetry adapted basis functions of A symmetry. 332 basis functions, 640 primitive gaussians, 332 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1845.5078496019 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 332 RedAO= T EigKep= 1.17D-03 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/484748/Gau-9705.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000057 0.000169 0.000520 Ang= -0.06 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.000849 -0.002538 -0.007531 Ang= 0.92 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) = -1383.63501609 A.U. after 8 cycles NFock= 8 Conv=0.92D-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 0.000090697 0.000412896 -0.000042319 2 8 -0.000079287 -0.000170586 -0.000048289 3 6 -0.000142327 0.000033853 -0.000138227 4 6 0.000043399 -0.000149431 0.000094227 5 8 0.000070503 -0.000077881 -0.000135161 6 6 0.000032772 0.000314477 -0.000033171 7 7 -0.000014821 -0.000179225 0.000267222 8 6 0.000028226 -0.000123654 -0.000100398 9 6 -0.000034416 0.000180898 -0.000021962 10 6 -0.000006693 -0.000324378 -0.000164918 11 7 0.000078074 0.000015267 0.000113770 12 6 -0.000211783 0.000129025 -0.000209411 13 8 0.000106311 -0.000029550 0.000074042 14 7 -0.000067073 0.000158531 0.000165523 15 1 0.000072449 0.000044852 -0.000020497 16 1 -0.000002591 0.000012152 -0.000015023 17 1 0.000000283 -0.000022638 0.000002259 18 1 0.000025954 0.000131679 -0.000084352 19 6 -0.000018672 0.000006145 0.000163997 20 6 -0.000045632 -0.000022192 -0.000035410 21 8 0.000022004 0.000028983 0.000009493 22 1 -0.000035727 -0.000051738 0.000041247 23 1 -0.000006629 0.000045488 0.000060234 24 1 -0.000055528 0.000037043 -0.000103129 25 1 0.000056711 -0.000066415 -0.000113506 26 1 0.000011723 -0.000011483 0.000027939 27 1 0.000033293 0.000034075 -0.000022083 28 1 0.000062585 -0.000029705 0.000017143 29 1 -0.000001420 0.000000920 -0.000010721 30 8 0.000154085 -0.000420836 0.000451277 31 1 -0.000029521 0.000255001 -0.000151646 32 8 0.000063740 -0.000172706 -0.000092235 33 1 -0.000033385 0.000025664 0.000010843 34 8 -0.000167303 -0.000014529 0.000043241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000451277 RMS 0.000125568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000479148 RMS 0.000090679 Search for a local minimum. Step number 41 out of a maximum of 192 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 20 21 22 23 24 25 26 27 28 29 30 31 33 34 35 36 37 38 32 40 41 ITU= 0 -1 -1 0 0 -1 1 1 -1 1 -1 1 1 1 1 -1 1 -1 1 1 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 ITU= 0 Eigenvalues --- 0.00001 0.00045 0.00101 0.00271 0.00418 Eigenvalues --- 0.00497 0.00578 0.01174 0.01375 0.01495 Eigenvalues --- 0.01575 0.01748 0.02013 0.02121 0.02302 Eigenvalues --- 0.02500 0.02722 0.02983 0.03160 0.03626 Eigenvalues --- 0.04395 0.05279 0.05465 0.05592 0.05691 Eigenvalues --- 0.05785 0.05905 0.06184 0.06866 0.06937 Eigenvalues --- 0.07229 0.07662 0.08179 0.09111 0.11276 Eigenvalues --- 0.12137 0.12920 0.13239 0.13978 0.14460 Eigenvalues --- 0.14968 0.15674 0.15993 0.16023 0.16070 Eigenvalues --- 0.16129 0.16389 0.16661 0.17160 0.18444 Eigenvalues --- 0.20895 0.21637 0.21740 0.22406 0.22669 Eigenvalues --- 0.23965 0.24800 0.25050 0.25170 0.25353 Eigenvalues --- 0.27766 0.29374 0.30069 0.30553 0.31597 Eigenvalues --- 0.34045 0.34078 0.34084 0.34184 0.34272 Eigenvalues --- 0.34375 0.34580 0.35221 0.35778 0.36202 Eigenvalues --- 0.36718 0.39184 0.41112 0.42038 0.42723 Eigenvalues --- 0.43532 0.45216 0.45322 0.45565 0.45842 Eigenvalues --- 0.47413 0.48365 0.48648 0.50536 0.51988 Eigenvalues --- 0.52551 0.52982 0.57156 0.62916 0.75627 Eigenvalues --- 0.90112 Eigenvalue 1 is 1.45D-05 Eigenvector: D10 D12 D11 D1 D2 1 -0.50348 -0.49858 -0.49657 -0.12733 -0.12273 D3 D70 D36 D44 D50 1 -0.11680 0.09531 -0.09209 0.09082 0.09049 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 RFO step: Lambda=-1.40117544D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.85503 0.14497 Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.623 Iteration 1 RMS(Cart)= 0.15377172 RMS(Int)= 0.01057253 Iteration 2 RMS(Cart)= 0.04519896 RMS(Int)= 0.00062342 Iteration 3 RMS(Cart)= 0.00119357 RMS(Int)= 0.00003965 Iteration 4 RMS(Cart)= 0.00000090 RMS(Int)= 0.00003965 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01737 -0.00023 -0.00021 -0.00341 -0.00363 3.01374 R2 3.05525 0.00017 0.00033 0.00034 0.00068 3.05592 R3 3.07476 -0.00005 -0.00012 0.00113 0.00101 3.07577 R4 2.78412 0.00013 -0.00007 -0.00018 -0.00025 2.78387 R5 2.72644 -0.00009 -0.00016 0.00048 0.00031 2.72675 R6 2.87813 -0.00007 -0.00036 -0.00024 -0.00060 2.87754 R7 2.06897 0.00005 -0.00005 -0.00017 -0.00023 2.06875 R8 2.07080 0.00000 -0.00001 -0.00058 -0.00059 2.07021 R9 2.71087 -0.00019 0.00034 -0.00105 -0.00067 2.71020 R10 2.90563 0.00002 0.00011 -0.00020 -0.00006 2.90557 R11 2.06784 -0.00000 0.00006 -0.00022 -0.00015 2.06769 R12 2.67985 -0.00021 0.00058 -0.00198 -0.00140 2.67845 R13 2.78760 0.00001 -0.00049 0.00265 0.00216 2.78976 R14 2.90368 -0.00008 -0.00027 0.00163 0.00132 2.90500 R15 2.06608 0.00002 0.00001 -0.00022 -0.00021 2.06587 R16 2.56416 0.00011 -0.00013 -0.00080 -0.00092 2.56323 R17 2.71347 -0.00015 0.00032 0.00053 0.00085 2.71432 R18 2.57449 -0.00007 0.00004 0.00094 0.00098 2.57547 R19 2.04587 0.00014 -0.00027 -0.00047 -0.00074 2.04513 R20 2.70595 0.00010 -0.00008 -0.00113 -0.00121 2.70474 R21 2.04693 0.00000 0.00001 -0.00010 -0.00010 2.04683 R22 2.49711 0.00009 0.00006 -0.00114 -0.00108 2.49603 R23 2.58576 -0.00025 -0.00024 0.00475 0.00451 2.59027 R24 2.58064 -0.00002 -0.00004 0.00070 0.00066 2.58130 R25 2.31893 0.00010 -0.00005 -0.00057 -0.00063 2.31831 R26 1.90734 -0.00004 -0.00006 0.00097 0.00091 1.90825 R27 1.91136 -0.00002 -0.00002 0.00080 0.00077 1.91213 R28 2.89547 -0.00000 -0.00004 0.00112 0.00106 2.89653 R29 2.07143 0.00004 -0.00001 -0.00024 -0.00025 2.07118 R30 2.06265 -0.00005 0.00008 -0.00014 -0.00006 2.06259 R31 2.68844 0.00004 0.00004 -0.00074 -0.00070 2.68775 R32 2.08059 -0.00001 -0.00004 0.00014 0.00011 2.08069 R33 1.83342 0.00001 0.00002 -0.00003 -0.00001 1.83341 R34 1.83521 0.00008 -0.00021 -0.00034 -0.00055 1.83466 R35 1.83670 0.00003 -0.00002 -0.00028 -0.00030 1.83640 A1 1.75478 -0.00028 0.00200 -0.00791 -0.00591 1.74887 A2 1.85042 0.00026 -0.00133 0.00025 -0.00108 1.84934 A3 1.99876 -0.00007 0.00005 0.00494 0.00499 2.00375 A4 1.77340 -0.00008 0.00063 0.00052 0.00114 1.77455 A5 2.06222 0.00011 -0.00129 -0.00030 -0.00158 2.06064 A6 1.99226 0.00005 0.00010 0.00126 0.00136 1.99362 A7 2.12943 -0.00020 0.00031 0.00415 0.00446 2.13390 A8 1.88165 -0.00017 0.00013 -0.00231 -0.00218 1.87947 A9 1.91187 0.00007 0.00063 0.00717 0.00780 1.91967 A10 1.90129 0.00006 -0.00052 -0.00519 -0.00571 1.89558 A11 1.93811 -0.00009 0.00006 -0.00505 -0.00499 1.93312 A12 1.92635 0.00015 -0.00062 0.00583 0.00522 1.93157 A13 1.90414 -0.00002 0.00032 -0.00044 -0.00012 1.90402 A14 1.92875 -0.00025 0.00020 -0.00327 -0.00310 1.92565 A15 1.96245 0.00016 -0.00014 0.00282 0.00265 1.96510 A16 1.91250 0.00004 -0.00057 0.00070 0.00015 1.91265 A17 1.85321 0.00007 0.00058 -0.00007 0.00058 1.85379 A18 1.87973 0.00004 0.00046 -0.00076 -0.00032 1.87941 A19 1.92481 -0.00006 -0.00047 0.00038 -0.00010 1.92471 A20 1.94153 -0.00003 -0.00038 0.00180 0.00153 1.94306 A21 1.90444 -0.00013 0.00003 0.00173 0.00177 1.90621 A22 1.85437 0.00007 -0.00045 0.00286 0.00241 1.85679 A23 1.92142 0.00001 0.00031 -0.00197 -0.00166 1.91975 A24 1.98457 0.00000 0.00063 -0.00395 -0.00332 1.98125 A25 1.86130 0.00003 0.00022 -0.00148 -0.00126 1.86003 A26 1.93796 0.00001 -0.00072 0.00278 0.00205 1.94002 A27 2.14124 -0.00015 0.00020 0.00130 0.00149 2.14273 A28 2.01711 0.00012 -0.00012 -0.00188 -0.00200 2.01511 A29 2.12425 0.00003 -0.00011 0.00043 0.00032 2.12457 A30 2.10257 -0.00001 0.00011 -0.00088 -0.00077 2.10180 A31 2.02517 -0.00001 -0.00012 0.00320 0.00307 2.02824 A32 2.15543 0.00002 0.00000 -0.00228 -0.00228 2.15315 A33 2.03493 -0.00001 0.00006 0.00038 0.00045 2.03538 A34 2.11188 0.00003 -0.00008 -0.00085 -0.00094 2.11095 A35 2.13635 -0.00002 0.00002 0.00049 0.00050 2.13685 A36 2.15800 -0.00003 -0.00014 0.00073 0.00058 2.15859 A37 2.08607 0.00004 0.00005 -0.00041 -0.00036 2.08571 A38 2.03877 -0.00001 0.00011 -0.00042 -0.00031 2.03846 A39 2.09882 -0.00001 0.00018 -0.00055 -0.00038 2.09844 A40 2.04751 0.00003 -0.00009 -0.00010 -0.00018 2.04733 A41 2.05398 0.00006 -0.00003 -0.00005 -0.00008 2.05390 A42 2.18169 -0.00009 0.00012 0.00014 0.00026 2.18195 A43 2.07996 -0.00001 0.00081 -0.00857 -0.00801 2.07195 A44 2.01576 0.00002 0.00055 -0.00835 -0.00806 2.00771 A45 2.03547 0.00002 0.00056 -0.00830 -0.00805 2.02741 A46 1.79010 -0.00003 -0.00019 0.00369 0.00348 1.79359 A47 1.91846 -0.00003 0.00016 0.00141 0.00156 1.92003 A48 1.95022 0.00003 -0.00028 -0.00188 -0.00215 1.94807 A49 1.93256 -0.00004 0.00043 0.00112 0.00154 1.93410 A50 1.98842 0.00007 -0.00049 -0.00331 -0.00379 1.98464 A51 1.88323 -0.00001 0.00035 -0.00074 -0.00038 1.88285 A52 1.78397 -0.00010 0.00084 0.00016 0.00103 1.78501 A53 1.85850 0.00003 -0.00039 0.00107 0.00066 1.85917 A54 1.95415 0.00005 -0.00008 -0.00075 -0.00085 1.95330 A55 1.96596 0.00006 -0.00026 0.00147 0.00120 1.96716 A56 1.95972 -0.00002 -0.00001 -0.00273 -0.00275 1.95697 A57 1.93434 -0.00002 -0.00006 0.00090 0.00085 1.93519 A58 1.88324 0.00004 -0.00025 0.00047 0.00022 1.88346 A59 1.95323 -0.00048 -0.00050 0.00799 0.00749 1.96072 A60 1.90714 -0.00004 0.00017 0.00264 0.00281 1.90994 D1 0.99726 0.00006 0.00088 0.04894 0.04984 1.04710 D2 -0.84318 0.00017 -0.00011 0.05107 0.05096 -0.79222 D3 -3.05598 -0.00004 0.00076 0.04578 0.04653 -3.00945 D4 3.09692 -0.00007 0.00238 0.01531 0.01770 3.11463 D5 -1.28464 0.00011 0.00172 0.01349 0.01521 -1.26943 D6 0.90936 0.00017 0.00154 0.01536 0.01689 0.92625 D7 -1.85479 -0.00012 -0.01386 -0.00755 -0.02140 -1.87619 D8 2.60150 0.00013 -0.01584 0.00073 -0.01511 2.58639 D9 0.36193 0.00002 -0.01475 -0.00005 -0.01480 0.34712 D10 -2.92593 0.00024 0.01681 0.21326 0.23008 -2.69585 D11 -0.81498 0.00007 0.01733 0.20995 0.22728 -0.58770 D12 1.26657 0.00012 0.01777 0.21055 0.22831 1.49488 D13 1.02909 -0.00010 0.00574 0.01533 0.02105 1.05014 D14 3.09644 -0.00008 0.00650 0.01488 0.02141 3.11785 D15 -1.03960 -0.00002 0.00540 0.01783 0.02323 -1.01637 D16 -1.06537 -0.00002 0.00485 0.01100 0.01583 -1.04955 D17 1.00198 -0.00000 0.00562 0.01055 0.01619 1.01816 D18 -3.13407 0.00006 0.00451 0.01350 0.01801 -3.11606 D19 3.10384 -0.00004 0.00483 0.01099 0.01580 3.11964 D20 -1.11200 -0.00002 0.00560 0.01054 0.01616 -1.09584 D21 1.03514 0.00004 0.00449 0.01349 0.01798 1.05312 D22 1.95742 0.00007 0.00941 -0.02149 -0.01208 1.94534 D23 -0.17540 -0.00002 0.00910 -0.02298 -0.01387 -0.18927 D24 -2.23720 -0.00001 0.00912 -0.02301 -0.01389 -2.25109 D25 -1.63323 0.00019 -0.00671 0.00830 0.00159 -1.63163 D26 2.58441 0.00015 -0.00664 0.00615 -0.00049 2.58392 D27 0.46770 0.00013 -0.00626 0.00479 -0.00146 0.46623 D28 0.47803 0.00001 -0.00617 0.00588 -0.00029 0.47775 D29 -1.58752 -0.00002 -0.00610 0.00374 -0.00237 -1.58989 D30 2.57896 -0.00004 -0.00572 0.00238 -0.00334 2.57561 D31 2.50973 0.00007 -0.00554 0.00514 -0.00039 2.50934 D32 0.44418 0.00004 -0.00547 0.00299 -0.00248 0.44171 D33 -1.67253 0.00002 -0.00509 0.00163 -0.00345 -1.67598 D34 -2.35223 0.00002 -0.00863 0.03212 0.02349 -2.32874 D35 -0.20595 -0.00001 -0.00812 0.03008 0.02196 -0.18399 D36 1.89390 0.00005 -0.00908 0.03402 0.02494 1.91883 D37 0.15938 0.00010 -0.00132 0.00218 0.00086 0.16024 D38 -2.94611 0.00007 -0.00044 0.00690 0.00646 -2.93966 D39 -1.90708 0.00010 -0.00118 -0.00012 -0.00130 -1.90838 D40 1.27061 0.00006 -0.00030 0.00460 0.00430 1.27491 D41 2.23430 0.00006 -0.00082 -0.00006 -0.00088 2.23342 D42 -0.87119 0.00003 0.00006 0.00466 0.00471 -0.86647 D43 0.49853 0.00003 0.00375 -0.02465 -0.02091 0.47762 D44 -1.55755 0.00010 0.00328 -0.02851 -0.02524 -1.58278 D45 2.63531 0.00011 0.00291 -0.02731 -0.02441 2.61090 D46 2.59353 -0.00008 0.00385 -0.02290 -0.01905 2.57448 D47 0.53745 -0.00001 0.00338 -0.02676 -0.02338 0.51407 D48 -1.55288 -0.00000 0.00301 -0.02556 -0.02255 -1.57543 D49 -1.59057 -0.00004 0.00404 -0.02556 -0.02152 -1.61208 D50 2.63654 0.00003 0.00357 -0.02942 -0.02585 2.61069 D51 0.54621 0.00004 0.00320 -0.02821 -0.02502 0.52119 D52 -3.11015 -0.00002 0.00077 0.00448 0.00525 -3.10490 D53 0.02487 0.00001 0.00013 0.01050 0.01064 0.03551 D54 -0.00684 0.00002 -0.00017 -0.00056 -0.00073 -0.00758 D55 3.12818 0.00005 -0.00080 0.00545 0.00465 3.13283 D56 3.09198 0.00001 -0.00033 -0.00384 -0.00417 3.08781 D57 -0.04808 -0.00002 0.00025 -0.00422 -0.00397 -0.05205 D58 -0.01389 -0.00002 0.00053 0.00080 0.00133 -0.01256 D59 3.12923 -0.00005 0.00111 0.00043 0.00154 3.13077 D60 0.01738 0.00000 -0.00025 0.00086 0.00061 0.01799 D61 -3.13153 0.00001 -0.00060 0.00382 0.00321 -3.12831 D62 -3.11713 -0.00004 0.00043 -0.00564 -0.00520 -3.12233 D63 0.01715 -0.00003 0.00009 -0.00269 -0.00259 0.01455 D64 -0.00816 -0.00001 0.00034 -0.00154 -0.00120 -0.00935 D65 -3.12091 0.00000 -0.00026 0.00260 0.00234 -3.11857 D66 3.14087 -0.00002 0.00069 -0.00454 -0.00384 3.13702 D67 0.02811 -0.00000 0.00009 -0.00040 -0.00031 0.02781 D68 -0.01278 0.00001 0.00002 0.00185 0.00187 -0.01091 D69 3.10070 -0.00001 0.00061 -0.00219 -0.00158 3.09912 D70 -0.38108 0.00005 0.00238 -0.03651 -0.03405 -0.41513 D71 -2.93968 -0.00001 -0.00126 0.00977 0.00842 -2.93126 D72 2.78741 0.00007 0.00182 -0.03267 -0.03076 2.75665 D73 0.22881 0.00001 -0.00182 0.01361 0.01170 0.24052 D74 0.02309 0.00001 -0.00044 -0.00142 -0.00186 0.02123 D75 -3.12016 0.00004 -0.00107 -0.00101 -0.00208 -3.12224 D76 -0.58074 0.00002 0.00143 0.01121 0.01263 -0.56811 D77 1.40688 0.00003 0.00133 0.01316 0.01448 1.42136 D78 -2.67779 0.00003 0.00103 0.01334 0.01436 -2.66342 D79 1.46531 -0.00004 0.00170 0.01534 0.01703 1.48235 D80 -2.83025 -0.00004 0.00160 0.01728 0.01888 -2.81137 D81 -0.63173 -0.00003 0.00130 0.01747 0.01877 -0.61296 D82 -2.69146 -0.00003 0.00214 0.01283 0.01497 -2.67648 D83 -0.70383 -0.00003 0.00204 0.01478 0.01682 -0.68701 D84 1.49469 -0.00002 0.00174 0.01497 0.01671 1.51139 D85 2.95088 -0.00009 0.00484 0.02962 0.03448 2.98536 D86 1.00914 -0.00002 0.00419 0.02813 0.03231 1.04145 D87 -1.20300 -0.00002 0.00446 0.02991 0.03437 -1.16864 Item Value Threshold Converged? Maximum Force 0.000479 0.000450 NO RMS Force 0.000091 0.000300 YES Maximum Displacement 0.914923 0.001800 NO RMS Displacement 0.194264 0.001200 NO Predicted change in Energy=-8.192853D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.130170 -0.091838 0.037211 2 8 0 0.163202 0.303882 1.581787 3 6 0 1.383821 0.302657 2.351298 4 6 0 1.009693 0.089248 3.811841 5 8 0 0.331390 -1.163867 3.974513 6 6 0 1.123032 -2.088065 4.701227 7 7 0 1.105399 -3.392209 4.009640 8 6 0 0.572124 -3.560763 2.773906 9 6 0 0.543044 -4.795315 2.197297 10 6 0 1.076017 -5.876355 2.969226 11 7 0 1.589404 -5.730267 4.177412 12 6 0 1.645916 -4.494102 4.755824 13 8 0 2.120306 -4.255371 5.861712 14 7 0 1.101159 -7.138694 2.435641 15 1 0 0.447235 -7.368050 1.701146 16 1 0 1.309416 -7.877933 3.094435 17 1 0 0.130355 -4.937524 1.206010 18 1 0 0.183021 -2.671224 2.295836 19 6 0 2.525983 -1.468559 4.806615 20 6 0 2.238438 0.035281 4.734536 21 8 0 1.829653 0.576704 5.984606 22 1 0 2.542931 0.422862 6.624024 23 1 0 3.088012 0.600595 4.321052 24 1 0 3.141892 -1.788438 3.958323 25 1 0 3.033034 -1.775033 5.723287 26 1 0 0.689723 -2.254155 5.691061 27 1 0 0.327191 0.881013 4.135125 28 1 0 2.046807 -0.494557 2.000097 29 1 0 1.882674 1.268713 2.217060 30 8 0 0.693032 -1.605731 0.117272 31 1 0 0.723752 -2.034552 -0.753212 32 8 0 1.381346 0.688716 -0.651602 33 1 0 1.045675 1.419620 -1.197001 34 8 0 -1.163640 0.132169 -0.630676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.594804 0.000000 3 C 2.661252 1.442935 0.000000 4 C 3.879971 2.394944 1.522728 0.000000 5 O 4.085594 2.812065 2.427577 1.434174 0.000000 6 C 5.169501 4.046430 3.362399 2.354685 1.417375 7 N 5.255826 4.521426 4.059513 3.488384 2.359201 8 C 4.440525 4.064954 3.970323 3.819863 2.691564 9 C 5.192218 5.150237 5.169133 5.165604 4.048543 10 C 6.553776 6.399496 6.217457 6.025182 4.875717 11 N 7.145803 6.721777 6.306594 5.859732 4.740862 12 C 6.628930 5.940842 5.372088 4.722602 3.664545 13 O 7.431046 6.552465 5.800089 4.930633 4.039695 14 N 7.506895 7.549886 7.447195 7.358358 6.217655 15 H 7.470775 7.678116 7.754975 7.770630 6.608593 16 H 8.447516 8.399049 8.214612 8.005028 6.841766 17 H 4.984653 5.254962 5.508389 5.729923 4.684603 18 H 3.428908 3.059659 3.207641 3.256050 2.260994 19 C 5.512032 4.373077 3.235788 2.390706 2.366743 20 C 5.150321 3.783990 2.545915 1.537561 2.377483 21 O 6.221470 4.715539 3.670803 2.372943 3.052025 22 H 7.033664 5.576865 4.428789 3.220325 3.798491 23 H 5.251626 4.018224 2.621634 2.200041 3.291258 24 H 5.227240 4.347220 3.169545 2.844895 2.879109 25 H 6.602365 5.450674 4.290339 3.350086 3.275762 26 H 6.079040 4.868974 4.262989 3.020825 2.064865 27 H 4.216415 2.622882 2.152442 1.094173 2.051183 28 H 2.772832 2.088171 1.094734 2.167683 2.699806 29 H 3.110322 2.071486 1.095508 2.167155 3.378249 30 O 1.617126 2.464173 3.018278 4.077139 3.899273 31 H 2.179735 3.351822 3.941601 5.043014 4.823217 32 O 1.627626 2.572936 3.027615 4.518828 5.092681 33 H 2.155443 3.121745 3.735287 5.182632 5.824874 34 O 1.473159 2.585534 3.925658 4.945824 5.012243 6 7 8 9 10 6 C 0.000000 7 N 1.476278 0.000000 8 C 2.487349 1.356404 0.000000 9 C 3.732995 2.359986 1.362880 0.000000 10 C 4.165716 2.693383 2.377820 1.431287 0.000000 11 N 3.709114 2.393517 2.776947 2.426903 1.320841 12 C 2.462804 1.436355 2.439703 2.802341 2.329666 13 O 2.653016 2.281502 3.523335 4.025820 3.476292 14 N 5.535542 4.063699 3.632615 2.420688 1.370710 15 H 6.110273 4.644313 3.957505 2.621891 2.056343 16 H 6.011580 4.582679 4.391389 3.300715 2.019026 17 H 4.617507 3.346498 2.132822 1.083137 2.210115 18 H 2.647566 2.075506 1.082235 2.156638 3.394667 19 C 1.537260 2.520646 3.510953 4.669892 4.990698 20 C 2.398716 3.681975 4.421788 5.713720 6.278136 21 O 3.040948 4.491915 5.385964 6.697586 7.162574 22 H 3.466701 4.843167 5.880200 7.129153 7.428965 23 H 3.351801 4.468804 5.102965 6.332696 6.915666 24 H 2.171976 2.592685 3.338815 4.347014 4.685853 25 H 2.188767 3.044276 4.236007 5.268278 5.313719 26 H 1.093213 2.072470 3.198570 4.322661 4.547301 27 H 3.125581 4.345317 4.652127 6.001872 6.897977 28 H 3.269363 3.649781 3.489282 4.560341 5.553863 29 H 4.244538 5.053879 5.035023 6.210268 7.229692 30 O 4.629275 4.302566 3.300677 3.810833 5.149616 31 H 5.469296 4.967258 3.846151 4.044747 5.360978 32 O 6.035728 6.201392 5.517881 6.236471 7.503584 33 H 6.862866 7.089878 6.387219 7.099247 8.401762 34 O 6.211884 6.253184 5.314302 5.932141 7.353756 11 12 13 14 15 11 N 0.000000 12 C 1.365965 0.000000 13 O 2.300878 1.226795 0.000000 14 N 2.292557 3.560039 4.592404 0.000000 15 H 3.181003 4.362050 5.458777 1.009804 0.000000 16 H 2.421508 3.784675 4.630153 1.011858 1.715982 17 H 3.403894 3.885193 5.108893 2.701778 2.500606 18 H 3.856940 3.393300 4.356382 4.562983 4.741692 19 C 4.408541 3.151350 3.007345 6.308889 6.983490 20 C 5.828652 4.568024 4.437812 7.618677 8.198730 21 O 6.565177 5.220798 4.842368 8.523686 9.131168 22 H 6.690002 5.335854 4.758739 8.763469 9.451190 23 H 6.507402 5.312683 5.185605 8.209687 8.794141 24 H 4.242197 3.192893 3.279068 5.925234 6.594551 25 H 4.485273 3.202095 2.646566 6.581005 7.358384 26 H 3.896655 2.608896 2.465878 5.884367 6.490775 27 H 6.730824 5.569216 5.707784 8.234257 8.601495 28 H 5.688812 4.873510 5.390844 6.725215 7.063492 29 H 7.274249 6.301699 6.622345 8.446481 8.770423 30 O 5.856621 5.546786 6.485082 6.012910 5.981087 31 H 6.222437 6.103217 7.116152 6.030215 5.877631 32 O 8.035297 7.494788 8.210561 8.418903 8.445085 33 H 8.961073 8.412402 9.120623 9.297521 9.272569 34 O 8.066295 7.636123 8.496229 8.209572 8.017830 16 17 18 19 20 16 H 0.000000 17 H 3.688135 0.000000 18 H 5.386683 2.515275 0.000000 19 C 6.744752 5.544106 3.638666 0.000000 20 C 8.134616 6.451612 4.182962 1.532779 0.000000 21 O 8.950119 7.491949 5.183383 2.460821 1.422294 22 H 9.103997 7.994319 5.820288 2.623116 1.952716 23 H 8.749482 7.008707 4.821335 2.198419 1.101055 24 H 6.417650 5.153768 3.506863 1.096022 2.178230 25 H 6.864919 6.231588 4.546774 1.091473 2.210486 26 H 6.225221 5.256334 3.458070 2.184321 2.924889 27 H 8.875075 6.517195 4.002769 3.287259 2.174263 28 H 7.500371 4.903399 2.880805 3.009125 2.791883 29 H 9.206495 6.527650 4.291634 3.822604 2.825882 30 O 6.970219 3.550042 2.478210 5.036712 5.138125 31 H 7.020862 3.552171 3.161398 5.871973 6.057546 32 O 9.350158 6.055599 4.627371 5.979645 5.492910 33 H 10.243558 6.857518 5.447851 6.824682 6.206626 34 O 9.173560 5.545235 4.270478 6.763119 6.353662 21 22 23 24 25 21 O 0.000000 22 H 0.970200 0.000000 23 H 2.086013 2.373264 0.000000 24 H 3.379599 3.514906 2.417013 0.000000 25 H 2.654633 2.425339 2.759147 1.768369 0.000000 26 H 3.065839 3.386919 3.972192 3.038488 2.392008 27 H 2.402202 3.363632 2.781247 3.883267 4.110769 28 H 4.131715 4.740095 2.769530 2.589978 4.058868 29 H 3.830939 4.535718 2.515155 3.736816 4.783445 30 O 6.362432 7.062233 5.317477 4.558944 6.077144 31 H 7.310258 7.985732 6.187235 5.301560 6.880783 32 O 6.652276 7.372563 5.258113 5.521523 7.031169 33 H 7.273280 8.025193 5.940610 6.423638 7.876915 34 O 7.274570 8.151922 6.543361 6.579152 7.849989 26 27 28 29 30 26 H 0.000000 27 H 3.518756 0.000000 28 H 4.308257 3.067184 0.000000 29 H 5.089441 2.499763 1.784134 0.000000 30 O 5.611380 4.739291 2.571467 3.753236 0.000000 31 H 6.448104 5.705579 3.420931 4.590988 0.970863 32 O 7.026251 4.905199 2.979006 2.969334 2.515836 33 H 7.814648 5.407207 3.858467 3.518401 3.317291 34 O 7.006701 5.049377 4.197704 4.322193 2.650840 31 32 33 34 31 H 0.000000 32 O 2.803380 0.000000 33 H 3.497411 0.971779 0.000000 34 O 2.876099 2.605213 2.619031 0.000000 Stoichiometry C9H14N3O7P Framework group C1[X(C9H14N3O7P)] Deg. of freedom 96 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 3.190836 -1.291618 -0.068361 2 8 0 2.660416 0.145691 -0.511303 3 6 0 2.044994 1.060184 0.419835 4 6 0 1.124902 1.978419 -0.373245 5 8 0 0.113708 1.213065 -1.043002 6 6 0 -1.168084 1.455530 -0.488770 7 7 0 -1.854511 0.167000 -0.269897 8 6 0 -1.229400 -1.029538 -0.401667 9 6 0 -1.920216 -2.191731 -0.229850 10 6 0 -3.315050 -2.070710 0.067426 11 7 0 -3.940319 -0.913613 0.189020 12 6 0 -3.253465 0.258011 0.042771 13 8 0 -3.740358 1.378325 0.156165 14 7 0 -4.060816 -3.201251 0.278509 15 1 0 -3.742479 -4.073547 -0.118309 16 1 0 -5.062228 -3.057005 0.293389 17 1 0 -1.426863 -3.151667 -0.321022 18 1 0 -0.175839 -0.993991 -0.646572 19 6 0 -0.937492 2.255027 0.803824 20 6 0 0.380666 2.984130 0.520485 21 8 0 0.200939 4.161031 -0.257669 22 1 0 -0.388686 4.755616 0.232329 23 1 0 0.938897 3.205377 1.443388 24 1 0 -0.829523 1.571217 1.653536 25 1 0 -1.772583 2.924814 1.016716 26 1 0 -1.781115 2.019016 -1.197141 27 1 0 1.703273 2.505996 -1.137683 28 1 0 1.480568 0.502706 1.174211 29 1 0 2.833173 1.637106 0.915893 30 8 0 1.816953 -1.948958 0.475187 31 1 0 1.939357 -2.863862 0.776088 32 8 0 4.014250 -1.057688 1.315992 33 1 0 4.966376 -1.151410 1.145613 34 8 0 3.944531 -2.018590 -1.104534 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3971589 0.2171443 0.1495474 Standard basis: 6-31G(d) (6D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 332 symmetry adapted basis functions of A symmetry. 332 basis functions, 640 primitive gaussians, 332 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1862.1710190111 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 332 RedAO= T EigKep= 1.17D-03 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-13362/484748/Gau-9705.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999937 -0.006240 0.006177 0.006959 Ang= -1.28 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) = -1383.63459170 A.U. after 12 cycles NFock= 12 Conv=0.93D-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 0.000117172 0.001645366 -0.000118373 2 8 -0.000501159 0.000714946 -0.000207694 3 6 -0.000219995 -0.000476678 -0.000184226 4 6 0.000353015 -0.000145637 0.000663615 5 8 -0.000199884 0.000076484 -0.000277610 6 6 0.000284565 -0.000004884 -0.000201193 7 7 -0.000116237 -0.000841795 0.000854800 8 6 -0.000254201 0.000355795 0.000374963 9 6 0.000187098 0.000298766 0.000277285 10 6 0.000014533 -0.000852013 -0.000949841 11 7 0.000132390 0.000121073 0.000454742 12 6 -0.000391027 0.000346017 -0.000741553 13 8 0.000321940 -0.000088723 0.000454819 14 7 -0.000349013 0.000497524 0.000599951 15 1 0.000218378 0.000068316 -0.000075069 16 1 0.000051987 -0.000008349 -0.000081432 17 1 -0.000128407 -0.000122031 0.000006256 18 1 -0.000015211 -0.000689890 0.000391087 19 6 -0.000122473 0.000156026 0.000609021 20 6 0.000001923 -0.000238490 -0.000354651 21 8 0.000023058 0.000227557 -0.000023864 22 1 -0.000112484 -0.000233212 0.000053301 23 1 -0.000065680 0.000205783 0.000145958 24 1 -0.000137339 0.000050283 -0.000190405 25 1 0.000178204 -0.000159857 -0.000202850 26 1 0.000115615 0.000037747 0.000034645 27 1 0.000054310 0.000101889 -0.000069483 28 1 0.000193197 0.000214387 -0.000031282 29 1 -0.000126987 0.000051761 0.000035013 30 8 0.000777566 -0.000965001 -0.000595673 31 1 0.000137544 0.000464316 -0.000709362 32 8 -0.000041262 -0.000870836 -0.000071092 33 1 -0.000224084 0.000059140 0.000021912 34 8 -0.000157051 0.000004219 0.000108285 ------------------------------------------------------------------- Cartesian Forces: Max 0.001645366 RMS 0.000392254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003380548 RMS 0.000759578 Search for a local minimum. Step number 42 out of a maximum of 192 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 29 30 31 35 36 37 38 39 32 40 41 42 DE= 4.24D-04 DEPred=-8.19D-05 R=-5.18D+00 Trust test=-5.18D+00 RLast= 4.30D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 1 1 -1 1 -1 1 1 1 1 -1 1 -1 1 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 ITU= 1 0 Eigenvalues --- 0.00004 0.00096 0.00198 0.00283 0.00460 Eigenvalues --- 0.00574 0.00843 0.01209 0.01449 0.01483 Eigenvalues --- 0.01591 0.01748 0.02013 0.02158 0.02302 Eigenvalues --- 0.02493 0.02723 0.02988 0.03157 0.03668 Eigenvalues --- 0.04408 0.05278 0.05482 0.05598 0.05773 Eigenvalues --- 0.05909 0.06120 0.06522 0.06893 0.06937 Eigenvalues --- 0.07312 0.07669 0.08175 0.09141 0.11262 Eigenvalues --- 0.12099 0.12769 0.13656 0.14100 0.14381 Eigenvalues --- 0.14955 0.15659 0.15991 0.16020 0.16062 Eigenvalues --- 0.16133 0.16301 0.16872 0.17251 0.18735 Eigenvalues --- 0.20563 0.21501 0.21679 0.22450 0.22702 Eigenvalues --- 0.24308 0.24797 0.25120 0.25209 0.25452 Eigenvalues --- 0.27842 0.29382 0.30085 0.30956 0.31607 Eigenvalues --- 0.34043 0.34079 0.34082 0.34185 0.34271 Eigenvalues --- 0.34375 0.34579 0.35180 0.35780 0.36227 Eigenvalues --- 0.36774 0.39200 0.41159 0.41990 0.42583 Eigenvalues --- 0.43579 0.45204 0.45289 0.45564 0.45836 Eigenvalues --- 0.47436 0.48364 0.48695 0.50487 0.51875 Eigenvalues --- 0.52319 0.52979 0.57076 0.62903 0.75535 Eigenvalues --- 0.90079 Eigenvalue 1 is 4.23D-05 Eigenvector: D12 D11 D10 D36 D35 1 -0.26604 -0.26159 -0.26123 0.24022 0.23134 D34 D5 D6 D4 D22 1 0.23095 -0.22298 -0.22189 -0.22060 -0.20686 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 RFO step: Lambda=-1.49774216D-03. EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.37562 0.40492 0.21946 Iteration 1 RMS(Cart)= 0.16347463 RMS(Int)= 0.00762574 Iteration 2 RMS(Cart)= 0.02064513 RMS(Int)= 0.00011395 Iteration 3 RMS(Cart)= 0.00028074 RMS(Int)= 0.00004727 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00004727 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01374 0.00122 0.00175 -0.00156 0.00019 3.01393 R2 3.05592 0.00072 0.00038 0.00036 0.00074 3.05666 R3 3.07577 -0.00057 -0.00093 0.00098 0.00005 3.07582 R4 2.78387 0.00009 -0.00001 0.00001 0.00001 2.78387 R5 2.72675 0.00075 -0.00059 -0.00054 -0.00113 2.72562 R6 2.87754 0.00178 -0.00050 0.00067 0.00017 2.87771 R7 2.06875 -0.00003 0.00001 0.00027 0.00028 2.06903 R8 2.07021 -0.00002 0.00035 0.00010 0.00045 2.07066 R9 2.71020 0.00109 0.00124 -0.00138 -0.00007 2.71013 R10 2.90557 -0.00022 0.00031 0.00189 0.00231 2.90788 R11 2.06769 0.00002 0.00025 0.00017 0.00042 2.06811 R12 2.67845 0.00156 0.00229 -0.00149 0.00075 2.67920 R13 2.78976 0.00008 -0.00253 -0.00121 -0.00374 2.78602 R14 2.90500 -0.00002 -0.00148 -0.00238 -0.00397 2.90103 R15 2.06587 -0.00002 0.00015 0.00050 0.00065 2.06652 R16 2.56323 -0.00054 0.00027 0.00080 0.00107 2.56430 R17 2.71432 -0.00020 0.00025 -0.00166 -0.00141 2.71291 R18 2.57547 -0.00000 -0.00052 -0.00042 -0.00094 2.57453 R19 2.04513 -0.00073 -0.00020 0.00112 0.00092 2.04605 R20 2.70474 -0.00005 0.00056 0.00139 0.00194 2.70668 R21 2.04683 0.00006 0.00008 0.00010 0.00018 2.04701 R22 2.49603 0.00021 0.00081 0.00028 0.00109 2.49711 R23 2.59027 -0.00069 -0.00341 -0.00196 -0.00536 2.58490 R24 2.58130 -0.00011 -0.00051 0.00007 -0.00044 2.58085 R25 2.31831 0.00052 0.00026 0.00024 0.00050 2.31880 R26 1.90825 -0.00010 -0.00071 -0.00064 -0.00135 1.90690 R27 1.91213 -0.00004 -0.00054 -0.00055 -0.00109 1.91104 R28 2.89653 -0.00037 -0.00076 -0.00032 -0.00109 2.89545 R29 2.07118 0.00006 0.00013 0.00058 0.00072 2.07190 R30 2.06259 -0.00004 0.00024 -0.00053 -0.00030 2.06229 R31 2.68775 0.00005 0.00054 -0.00017 0.00037 2.68811 R32 2.08069 0.00000 -0.00016 -0.00003 -0.00019 2.08051 R33 1.83341 -0.00001 0.00006 0.00011 0.00017 1.83358 R34 1.83466 0.00044 -0.00017 0.00072 0.00055 1.83521 R35 1.83640 0.00011 0.00013 0.00021 0.00034 1.83674 A1 1.74887 0.00280 0.00855 -0.00478 0.00377 1.75264 A2 1.84934 0.00006 -0.00256 0.00686 0.00433 1.85367 A3 2.00375 -0.00097 -0.00299 -0.00324 -0.00623 1.99752 A4 1.77455 -0.00184 0.00081 -0.00809 -0.00729 1.76725 A5 2.06064 -0.00013 -0.00214 0.00654 0.00441 2.06505 A6 1.99362 0.00025 -0.00060 0.00193 0.00135 1.99497 A7 2.13390 0.00124 -0.00203 0.00045 -0.00158 2.13231 A8 1.87947 0.00271 0.00167 0.00216 0.00383 1.88330 A9 1.91967 -0.00057 -0.00335 -0.00117 -0.00451 1.91516 A10 1.89558 -0.00117 0.00229 0.00088 0.00318 1.89876 A11 1.93312 0.00094 0.00325 0.00004 0.00329 1.93641 A12 1.93157 -0.00215 -0.00476 -0.00127 -0.00602 1.92555 A13 1.90402 0.00020 0.00084 -0.00061 0.00023 1.90425 A14 1.92565 0.00278 0.00241 -0.00323 -0.00083 1.92482 A15 1.96510 -0.00102 -0.00200 0.00125 -0.00073 1.96438 A16 1.91265 -0.00091 -0.00147 0.00042 -0.00104 1.91161 A17 1.85379 -0.00085 0.00104 0.00057 0.00162 1.85541 A18 1.87941 -0.00041 0.00133 0.00236 0.00369 1.88310 A19 1.92471 0.00047 -0.00109 -0.00134 -0.00244 1.92227 A20 1.94306 0.00015 -0.00187 -0.00240 -0.00449 1.93858 A21 1.90621 0.00083 -0.00103 -0.00253 -0.00345 1.90276 A22 1.85679 -0.00039 -0.00259 -0.00234 -0.00517 1.85162 A23 1.91975 0.00018 0.00179 0.00418 0.00604 1.92579 A24 1.98125 0.00054 0.00360 0.00212 0.00580 1.98704 A25 1.86003 -0.00092 0.00131 -0.00077 0.00050 1.86053 A26 1.94002 -0.00019 -0.00303 -0.00051 -0.00349 1.93653 A27 2.14273 0.00059 -0.00045 -0.00181 -0.00227 2.14046 A28 2.01511 -0.00051 0.00096 0.00118 0.00214 2.01725 A29 2.12457 -0.00009 -0.00046 0.00085 0.00038 2.12495 A30 2.10180 0.00007 0.00074 -0.00062 0.00013 2.10192 A31 2.02824 0.00003 -0.00221 -0.00033 -0.00254 2.02571 A32 2.15315 -0.00010 0.00144 0.00096 0.00241 2.15555 A33 2.03538 0.00017 -0.00012 -0.00017 -0.00030 2.03508 A34 2.11095 0.00001 0.00038 0.00061 0.00099 2.11193 A35 2.13685 -0.00018 -0.00027 -0.00045 -0.00072 2.13613 A36 2.15859 -0.00030 -0.00072 0.00017 -0.00055 2.15804 A37 2.08571 0.00027 0.00034 0.00028 0.00062 2.08633 A38 2.03846 0.00004 0.00046 -0.00046 0.00000 2.03847 A39 2.09844 -0.00007 0.00066 -0.00054 0.00012 2.09856 A40 2.04733 0.00022 -0.00009 0.00027 0.00018 2.04751 A41 2.05390 0.00013 -0.00003 0.00085 0.00082 2.05472 A42 2.18195 -0.00035 0.00012 -0.00112 -0.00100 2.18096 A43 2.07195 0.00004 0.00698 0.00320 0.01004 2.08199 A44 2.00771 0.00012 0.00636 0.00392 0.01015 2.01785 A45 2.02741 -0.00000 0.00638 0.00501 0.01123 2.03864 A46 1.79359 -0.00013 -0.00264 -0.00547 -0.00838 1.78520 A47 1.92003 0.00031 -0.00060 -0.00142 -0.00200 1.91803 A48 1.94807 -0.00025 0.00067 0.00232 0.00312 1.95119 A49 1.93410 0.00042 0.00009 -0.00180 -0.00166 1.93244 A50 1.98464 -0.00028 0.00118 0.00387 0.00513 1.98977 A51 1.88285 -0.00005 0.00110 0.00208 0.00313 1.88598 A52 1.78501 0.00097 0.00139 -0.00362 -0.00224 1.78277 A53 1.85917 0.00001 -0.00137 0.00153 0.00013 1.85929 A54 1.95330 -0.00059 0.00033 0.00071 0.00107 1.95437 A55 1.96716 -0.00095 -0.00138 -0.00068 -0.00205 1.96511 A56 1.95697 0.00039 0.00170 0.00138 0.00308 1.96005 A57 1.93519 0.00017 -0.00068 0.00044 -0.00024 1.93495 A58 1.88346 -0.00001 -0.00075 0.00159 0.00084 1.88429 A59 1.96072 -0.00117 -0.00589 -0.00471 -0.01060 1.95012 A60 1.90994 -0.00037 -0.00134 0.00187 0.00053 1.91047 D1 1.04710 -0.00133 -0.02899 -0.02334 -0.05231 0.99479 D2 -0.79222 -0.00034 -0.03209 -0.01483 -0.04694 -0.83916 D3 -3.00945 -0.00004 -0.02721 -0.02052 -0.04773 -3.05719 D4 3.11463 0.00038 -0.00527 0.05066 0.04542 -3.12314 D5 -1.26943 0.00075 -0.00531 0.05444 0.04911 -1.22032 D6 0.92625 -0.00049 -0.00681 0.05462 0.04779 0.97404 D7 -1.87619 0.00117 -0.02030 0.03788 0.01758 -1.85862 D8 2.58639 -0.00123 -0.02905 0.04388 0.01483 2.60122 D9 0.34712 0.00013 -0.02659 0.04040 0.01381 0.36093 D10 -2.69585 -0.00338 -0.10281 -0.04514 -0.14795 -2.84380 D11 -0.58770 -0.00091 -0.09980 -0.04446 -0.14427 -0.73197 D12 1.49488 -0.00171 -0.09938 -0.04536 -0.14474 1.35015 D13 1.05014 0.00120 0.00079 -0.01809 -0.01730 1.03284 D14 3.11785 0.00134 0.00243 -0.01874 -0.01629 3.10156 D15 -1.01637 0.00057 -0.00139 -0.01929 -0.02069 -1.03706 D16 -1.04955 -0.00036 0.00190 -0.01804 -0.01614 -1.06569 D17 1.01816 -0.00022 0.00354 -0.01868 -0.01513 1.00303 D18 -3.11606 -0.00099 -0.00029 -0.01924 -0.01953 -3.13559 D19 3.11964 0.00019 0.00187 -0.01645 -0.01459 3.10505 D20 -1.09584 0.00033 0.00351 -0.01709 -0.01357 -1.10941 D21 1.05312 -0.00044 -0.00032 -0.01764 -0.01797 1.03516 D22 1.94534 0.00019 0.03039 0.02188 0.05224 1.99759 D23 -0.18927 0.00035 0.03077 0.02187 0.05260 -0.13667 D24 -2.25109 0.00045 0.03082 0.02195 0.05275 -2.19834 D25 -1.63163 -0.00214 -0.01730 0.00261 -0.01470 -1.64633 D26 2.58392 -0.00152 -0.01582 0.00439 -0.01144 2.57248 D27 0.46623 -0.00139 -0.01429 0.00243 -0.01186 0.45437 D28 0.47775 0.00013 -0.01481 -0.00026 -0.01508 0.46267 D29 -1.58989 0.00075 -0.01334 0.00152 -0.01182 -1.60171 D30 2.57561 0.00088 -0.01181 -0.00043 -0.01224 2.56337 D31 2.50934 -0.00059 -0.01322 0.00216 -0.01107 2.49827 D32 0.44171 0.00003 -0.01175 0.00394 -0.00781 0.43390 D33 -1.67598 0.00016 -0.01022 0.00199 -0.00823 -1.68421 D34 -2.32874 -0.00132 -0.03562 -0.03421 -0.06983 -2.39858 D35 -0.18399 -0.00042 -0.03344 -0.03453 -0.06794 -0.25193 D36 1.91883 -0.00079 -0.03763 -0.03421 -0.07187 1.84696 D37 0.16024 -0.00035 -0.00375 0.01242 0.00857 0.16880 D38 -2.93966 -0.00021 -0.00511 0.00648 0.00127 -2.93839 D39 -1.90838 -0.00076 -0.00205 0.01575 0.01379 -1.89458 D40 1.27491 -0.00063 -0.00340 0.00981 0.00650 1.28141 D41 2.23342 -0.00021 -0.00144 0.01560 0.01416 2.24758 D42 -0.86647 -0.00008 -0.00280 0.00966 0.00687 -0.85960 D43 0.47762 0.00034 0.02215 0.03275 0.05488 0.53251 D44 -1.58278 -0.00022 0.02372 0.03839 0.06211 -1.52067 D45 2.61090 -0.00020 0.02230 0.03522 0.05749 2.66839 D46 2.57448 0.00143 0.02125 0.02929 0.05053 2.62502 D47 0.51407 0.00087 0.02281 0.03493 0.05776 0.57183 D48 -1.57543 0.00089 0.02140 0.03177 0.05314 -1.52229 D49 -1.61208 0.00047 0.02325 0.02941 0.05269 -1.55939 D50 2.61069 -0.00008 0.02481 0.03505 0.05991 2.67061 D51 0.52119 -0.00007 0.02340 0.03189 0.05529 0.57649 D52 -3.10490 0.00006 -0.00142 -0.00439 -0.00580 -3.11071 D53 0.03551 -0.00007 -0.00632 -0.00167 -0.00799 0.02752 D54 -0.00758 -0.00008 0.00005 0.00191 0.00197 -0.00561 D55 3.13283 -0.00022 -0.00485 0.00464 -0.00022 3.13262 D56 3.08781 -0.00003 0.00179 0.00219 0.00399 3.09180 D57 -0.05205 -0.00011 0.00308 -0.00151 0.00158 -0.05047 D58 -0.01256 0.00009 0.00045 -0.00361 -0.00317 -0.01573 D59 3.13077 0.00000 0.00174 -0.00731 -0.00557 3.12519 D60 0.01799 0.00002 -0.00099 0.00113 0.00014 0.01813 D61 -3.12831 -0.00008 -0.00346 -0.00094 -0.00440 -3.13272 D62 -3.12233 0.00017 0.00429 -0.00180 0.00249 -3.11984 D63 0.01455 0.00006 0.00183 -0.00387 -0.00205 0.01251 D64 -0.00935 0.00004 0.00158 -0.00269 -0.00111 -0.01046 D65 -3.11857 -0.00003 -0.00209 -0.00202 -0.00411 -3.12268 D66 3.13702 0.00015 0.00408 -0.00059 0.00350 3.14052 D67 0.02781 0.00007 0.00041 0.00008 0.00049 0.02830 D68 -0.01091 -0.00003 -0.00112 0.00097 -0.00014 -0.01105 D69 3.09912 0.00004 0.00247 0.00033 0.00280 3.10192 D70 -0.41513 0.00021 0.02705 0.01865 0.04573 -0.36940 D71 -2.93126 -0.00003 -0.00833 -0.00219 -0.01056 -2.94182 D72 2.75665 0.00015 0.02364 0.01926 0.04294 2.79958 D73 0.24052 -0.00009 -0.01174 -0.00158 -0.01336 0.22716 D74 0.02123 -0.00003 0.00009 0.00210 0.00219 0.02342 D75 -3.12224 0.00006 -0.00131 0.00610 0.00479 -3.11745 D76 -0.56811 -0.00066 -0.00441 -0.01844 -0.02280 -0.59091 D77 1.42136 -0.00051 -0.00582 -0.01895 -0.02475 1.39661 D78 -2.66342 -0.00074 -0.00647 -0.01779 -0.02423 -2.68765 D79 1.48235 -0.00019 -0.00650 -0.02390 -0.03039 1.45196 D80 -2.81137 -0.00003 -0.00791 -0.02441 -0.03234 -2.84371 D81 -0.61296 -0.00026 -0.00856 -0.02324 -0.03182 -0.64478 D82 -2.67648 -0.00013 -0.00414 -0.01975 -0.02383 -2.70032 D83 -0.68701 0.00002 -0.00556 -0.02026 -0.02579 -0.71280 D84 1.51139 -0.00021 -0.00620 -0.01910 -0.02527 1.48612 D85 2.98536 0.00028 -0.00977 -0.00590 -0.01569 2.96967 D86 1.04145 -0.00042 -0.00998 -0.00215 -0.01212 1.02933 D87 -1.16864 -0.00032 -0.01063 -0.00381 -0.01444 -1.18307 Item Value Threshold Converged? Maximum Force 0.003381 0.000450 NO RMS Force 0.000760 0.000300 NO Maximum Displacement 0.829964 0.001800 NO RMS Displacement 0.178474 0.001200 NO Predicted change in Energy=-8.525123D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.154031 0.064146 -0.049485 2 8 0 0.151155 0.248479 1.534727 3 6 0 1.369249 0.279827 2.306474 4 6 0 1.005521 0.038370 3.765368 5 8 0 0.350120 -1.228887 3.911195 6 6 0 1.136400 -2.123975 4.679734 7 7 0 1.099982 -3.456936 4.050893 8 6 0 0.565726 -3.672188 2.822232 9 6 0 0.523333 -4.929284 2.298784 10 6 0 1.043807 -5.982892 3.117652 11 7 0 1.558739 -5.789975 4.319220 12 6 0 1.629539 -4.530703 4.843088 13 8 0 2.111065 -4.250000 5.936252 14 7 0 1.051301 -7.265457 2.642210 15 1 0 0.424606 -7.517758 1.892639 16 1 0 1.259536 -7.983102 3.323612 17 1 0 0.106410 -5.110538 1.315569 18 1 0 0.185643 -2.797923 2.308929 19 6 0 2.540635 -1.507207 4.746284 20 6 0 2.240733 -0.006017 4.681957 21 8 0 1.832438 0.523979 5.937295 22 1 0 2.544726 0.362704 6.576121 23 1 0 3.082091 0.570761 4.267771 24 1 0 3.128455 -1.822990 3.876317 25 1 0 3.076077 -1.814829 5.646085 26 1 0 0.711995 -2.239175 5.680971 27 1 0 0.313322 0.815782 4.103298 28 1 0 2.057569 -0.489740 1.942123 29 1 0 1.836567 1.263885 2.188561 30 8 0 0.956632 -1.334140 -0.179826 31 1 0 1.068803 -1.599290 -1.107324 32 8 0 1.253169 1.116423 -0.627296 33 1 0 0.796094 1.858818 -1.056994 34 8 0 -1.174263 0.168696 -0.677907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.594903 0.000000 3 C 2.659665 1.442335 0.000000 4 C 3.908811 2.397884 1.522817 0.000000 5 O 4.171016 2.805316 2.426926 1.434139 0.000000 6 C 5.302682 4.060827 3.385978 2.351368 1.417770 7 N 5.486889 4.578370 4.132663 3.508221 2.354998 8 C 4.730375 4.147430 4.065720 3.853722 2.683664 9 C 5.530380 5.247050 5.277355 5.202016 4.040151 10 C 6.883977 6.490953 6.323415 6.056122 4.869444 11 N 7.438382 6.796884 6.397621 5.880682 4.736114 12 C 6.872193 5.997621 5.444572 4.735749 3.661602 13 O 7.633538 6.591737 5.851916 4.932047 4.040905 14 N 7.859606 7.648270 7.559440 7.389823 6.208234 15 H 7.831369 7.779288 7.865491 7.806386 6.605303 16 H 8.795347 8.496326 8.326020 8.037643 6.840447 17 H 5.351915 5.363683 5.624294 5.772449 4.675883 18 H 3.708713 3.143429 3.297495 3.292108 2.248596 19 C 5.582512 4.371059 3.243195 2.389055 2.360761 20 C 5.171634 3.786313 2.546392 1.538784 2.379895 21 O 6.234583 4.720722 3.668380 2.374210 3.061843 22 H 7.050051 5.581925 4.429278 3.220974 3.801484 23 H 5.241077 4.020420 2.620144 2.201815 3.290827 24 H 5.274505 4.317215 3.159281 2.825566 2.841359 25 H 6.671463 5.451209 4.295794 3.355391 3.283902 26 H 6.201189 4.867680 4.261993 2.990469 2.069720 27 H 4.223261 2.635467 2.151930 1.094396 2.054003 28 H 2.810115 2.084551 1.094883 2.170237 2.709052 29 H 3.046170 2.073442 1.095745 2.163063 3.375041 30 O 1.617517 2.468435 2.992797 4.177408 4.137075 31 H 2.173213 3.352128 3.908372 5.140921 5.083231 32 O 1.627654 2.577228 3.052929 4.529794 5.187859 33 H 2.155961 3.118678 3.759606 5.158786 5.866491 34 O 1.473163 2.580474 3.922796 4.950872 5.033571 6 7 8 9 10 6 C 0.000000 7 N 1.474298 0.000000 8 C 2.484542 1.356971 0.000000 9 C 3.730219 2.360131 1.362382 0.000000 10 C 4.164123 2.693427 2.378064 1.432315 0.000000 11 N 3.707816 2.392808 2.777062 2.427966 1.321416 12 C 2.462156 1.435611 2.439797 2.802864 2.330036 13 O 2.654957 2.281627 3.524069 4.026599 3.476559 14 N 5.531147 4.060984 3.630396 2.419586 1.367872 15 H 6.112892 4.648060 3.958846 2.622003 2.059096 16 H 6.015281 4.587000 4.395080 3.304250 2.022325 17 H 4.614980 3.347174 2.133038 1.083230 2.210705 18 H 2.641754 2.074790 1.082721 2.157971 3.396250 19 C 1.535158 2.522002 3.505622 4.665874 4.992464 20 C 2.388577 3.688956 4.439036 5.733022 6.293069 21 O 3.012903 4.465724 5.377360 6.685102 7.135243 22 H 3.429757 4.801428 5.855636 7.098365 7.381081 23 H 3.349183 4.494234 5.140457 6.377668 6.959005 24 H 2.168953 2.610548 3.331398 4.350211 4.714459 25 H 2.189007 3.024253 4.210201 5.236484 5.281652 26 H 1.093556 2.071384 3.201143 4.325676 4.549300 27 H 3.106752 4.344848 4.674047 6.025459 6.908479 28 H 3.318703 3.764059 3.623281 4.710695 5.708267 29 H 4.263070 5.128059 5.136282 6.331830 7.348976 30 O 4.926610 4.735588 3.825131 4.388202 5.700163 31 H 5.811188 5.482611 4.471174 4.794577 6.088269 32 O 6.219195 6.544046 5.941601 6.756122 8.029243 33 H 6.992031 7.378354 6.759696 7.577201 8.887151 34 O 6.268957 6.378005 5.480048 6.142632 7.560961 11 12 13 14 15 11 N 0.000000 12 C 1.365729 0.000000 13 O 2.300300 1.227057 0.000000 14 N 2.290612 3.557683 4.589858 0.000000 15 H 3.187442 4.368010 5.465637 1.009087 0.000000 16 H 2.427048 3.790088 4.635412 1.011279 1.720853 17 H 3.404822 3.885810 5.109782 2.701198 2.495791 18 H 3.857336 3.392540 4.355830 4.562818 4.744181 19 C 4.414590 3.159272 3.020508 6.308938 6.981948 20 C 5.835312 4.568622 4.427354 7.633793 8.216134 21 O 6.523733 5.175738 4.782103 8.493708 9.111024 22 H 6.627309 5.271281 4.677022 8.711763 9.409122 23 H 6.540812 5.335339 5.192924 8.256687 8.838983 24 H 4.289190 3.242393 3.341975 5.954666 6.608794 25 H 4.456980 3.180134 2.635433 6.544642 7.324074 26 H 3.896091 2.606729 2.462922 5.883257 6.503652 27 H 6.725601 5.555594 5.679239 8.245351 8.622487 28 H 5.830259 4.992815 5.485936 6.885713 7.215404 29 H 7.373862 6.377039 6.672590 8.577419 8.899351 30 O 6.360693 5.991702 6.873236 6.569123 6.543340 31 H 6.873810 6.656953 7.597667 6.794466 6.666561 32 O 8.500573 7.871264 8.521423 8.999241 9.032479 33 H 9.380264 8.736795 9.378289 9.848941 9.836591 34 O 8.242957 7.773484 8.606123 8.440554 8.261094 16 17 18 19 20 16 H 0.000000 17 H 3.689656 0.000000 18 H 5.391560 2.518180 0.000000 19 C 6.752957 5.538885 3.626657 0.000000 20 C 8.151180 6.476421 4.201119 1.532205 0.000000 21 O 8.917958 7.489145 5.187678 2.458814 1.422489 22 H 9.048923 7.973403 5.810659 2.616273 1.953516 23 H 8.796688 7.060264 4.855358 2.200023 1.100957 24 H 6.461062 5.147636 3.473808 1.096401 2.176809 25 H 6.836761 6.199515 4.523018 1.091316 2.213401 26 H 6.232948 5.260056 3.458311 2.180216 2.884798 27 H 8.883895 6.552519 4.036697 3.281864 2.173732 28 H 7.661322 5.054835 2.994388 3.021906 2.788230 29 H 9.334242 6.662493 4.386151 3.836223 2.827194 30 O 7.521604 4.149730 2.988475 5.177411 5.200939 31 H 7.773199 4.373268 3.726590 6.036514 6.117820 32 O 9.920236 6.623052 5.008307 6.116892 5.515735 33 H 10.782758 7.394365 5.778176 6.931925 6.204849 34 O 9.401454 5.786569 4.423953 6.784613 6.357741 21 22 23 24 25 21 O 0.000000 22 H 0.970290 0.000000 23 H 2.085937 2.379186 0.000000 24 H 3.381650 3.522349 2.425991 0.000000 25 H 2.664857 2.426716 2.755145 1.770562 0.000000 26 H 2.992676 3.306050 3.938302 3.044547 2.402118 27 H 2.399251 3.361443 2.784450 3.865179 4.114987 28 H 4.127918 4.736868 2.753715 2.581755 4.063564 29 H 3.821058 4.534787 2.520885 3.747838 4.792633 30 O 6.452814 7.144518 5.284633 4.626887 6.218066 31 H 7.397166 8.066170 6.136294 5.397118 7.048698 32 O 6.616676 7.356999 5.253987 5.695558 7.160345 33 H 7.195546 7.972485 5.936160 6.582794 7.976545 34 O 7.275120 8.154106 6.537425 6.574279 7.873540 26 27 28 29 30 26 H 0.000000 27 H 3.461322 0.000000 28 H 4.341667 3.068788 0.000000 29 H 5.072772 2.487425 1.784593 0.000000 30 O 5.935308 4.835407 2.535299 3.623986 0.000000 31 H 6.827717 5.792573 3.392328 4.432842 0.971154 32 O 7.165692 4.832413 3.135081 2.879436 2.508670 33 H 7.886748 5.286739 4.012698 3.459792 3.315144 34 O 7.056284 5.048916 4.212224 4.298973 2.654677 31 32 33 34 31 H 0.000000 32 O 2.763968 0.000000 33 H 3.469209 0.971961 0.000000 34 O 2.888168 2.606372 2.623457 0.000000 Stoichiometry C9H14N3O7P Framework group C1[X(C9H14N3O7P)] Deg. of freedom 96 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 3.357485 -1.247384 -0.068290 2 8 0 2.622174 0.082250 -0.553165 3 6 0 2.041843 1.021123 0.375309 4 6 0 1.080601 1.912499 -0.399568 5 8 0 0.058088 1.120531 -1.019253 6 6 0 -1.215092 1.408174 -0.465769 7 7 0 -1.946415 0.144594 -0.260616 8 6 0 -1.358429 -1.071168 -0.393162 9 6 0 -2.085914 -2.211188 -0.228228 10 6 0 -3.478661 -2.046778 0.062898 11 7 0 -4.066962 -0.869966 0.186009 12 6 0 -3.341998 0.279199 0.047943 13 8 0 -3.793205 1.413917 0.168339 14 7 0 -4.260930 -3.151087 0.261971 15 1 0 -3.957982 -4.042596 -0.100923 16 1 0 -5.257822 -2.982515 0.283759 17 1 0 -1.624256 -3.186441 -0.323840 18 1 0 -0.303123 -1.065381 -0.635191 19 6 0 -0.949576 2.188954 0.829064 20 6 0 0.354962 2.924225 0.504706 21 8 0 0.143825 4.090878 -0.281306 22 1 0 -0.447081 4.681339 0.212302 23 1 0 0.937255 3.160552 1.408692 24 1 0 -0.804797 1.491325 1.662400 25 1 0 -1.780669 2.849667 1.081478 26 1 0 -1.808555 2.002471 -1.166110 27 1 0 1.625278 2.437144 -1.190629 28 1 0 1.518906 0.479546 1.170293 29 1 0 2.844417 1.621409 0.818242 30 8 0 2.173972 -1.939906 0.789657 31 1 0 2.460297 -2.779512 1.184903 32 8 0 4.382672 -0.794895 1.112178 33 1 0 5.294552 -0.820982 0.776766 34 8 0 3.984353 -2.026561 -1.150014 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4115346 0.2000813 0.1430163 Standard basis: 6-31G(d) (6D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 332 symmetry adapted basis functions of A symmetry. 332 basis functions, 640 primitive gaussians, 332 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1845.9949735083 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 332 RedAO= T EigKep= 1.17D-03 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-13362/484748/Gau-9705.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999960 0.006057 -0.005425 -0.003696 Ang= 1.02 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) = -1383.63505335 A.U. after 12 cycles NFock= 12 Conv=0.84D-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 0.000493803 0.000078489 -0.000234205 2 8 -0.000353834 0.000125062 0.000814065 3 6 0.000373889 0.000077751 -0.000025019 4 6 -0.000083356 0.000374453 0.000146005 5 8 -0.000212169 -0.000008999 -0.000056766 6 6 0.000159328 -0.000644150 0.000034188 7 7 -0.000248813 0.000218802 0.000282872 8 6 0.000281966 -0.000213943 -0.000325131 9 6 -0.000084307 0.000056308 0.000097006 10 6 0.000022771 -0.000164332 -0.000255499 11 7 -0.000110138 0.000140232 0.000151318 12 6 0.000120802 -0.000201908 -0.000300538 13 8 0.000027248 0.000063898 0.000191259 14 7 0.000042161 0.000281014 0.000049687 15 1 -0.000050814 -0.000056447 0.000006748 16 1 -0.000022791 -0.000042121 -0.000017191 17 1 0.000019554 -0.000010599 0.000009746 18 1 -0.000005707 -0.000030132 0.000002983 19 6 -0.000031425 0.000190980 0.000266164 20 6 0.000165461 -0.000298773 -0.000429501 21 8 -0.000063332 0.000313195 -0.000003781 22 1 -0.000082283 -0.000205649 -0.000050483 23 1 -0.000068386 0.000121101 0.000029861 24 1 -0.000083540 0.000033979 -0.000036138 25 1 0.000112231 -0.000071480 -0.000005453 26 1 0.000031612 0.000176486 0.000009863 27 1 -0.000033598 0.000030157 0.000053423 28 1 -0.000102873 0.000020117 0.000028376 29 1 0.000044009 0.000035419 -0.000066257 30 8 -0.000023738 -0.000429242 -0.000002787 31 1 0.000067878 -0.000082766 -0.000168766 32 8 -0.000198741 -0.000036879 -0.000184121 33 1 -0.000130716 -0.000038599 0.000099308 34 8 0.000027849 0.000198575 -0.000111239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000814065 RMS 0.000193749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000633339 RMS 0.000126669 Search for a local minimum. Step number 43 out of a maximum of 192 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 20 21 22 23 24 25 26 27 28 29 30 31 33 34 35 36 37 38 39 32 40 41 42 43 DE= -4.62D-04 DEPred=-8.53D-04 R= 5.42D-01 TightC=F SS= 1.41D+00 RLast= 3.83D-01 DXNew= 8.4090D-02 1.1492D+00 Trust test= 5.42D-01 RLast= 3.83D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 0 -1 -1 0 0 -1 1 1 -1 1 -1 1 1 1 1 -1 1 -1 ITU= 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 ITU= 1 1 0 Eigenvalues --- 0.00018 0.00041 0.00123 0.00259 0.00353 Eigenvalues --- 0.00513 0.00764 0.01163 0.01373 0.01525 Eigenvalues --- 0.01675 0.01745 0.02018 0.02067 0.02281 Eigenvalues --- 0.02377 0.02496 0.02995 0.03163 0.03659 Eigenvalues --- 0.04271 0.05012 0.05270 0.05521 0.05616 Eigenvalues --- 0.05885 0.06063 0.06546 0.06822 0.06963 Eigenvalues --- 0.07390 0.07629 0.08123 0.08773 0.11257 Eigenvalues --- 0.11473 0.12756 0.13136 0.13786 0.14282 Eigenvalues --- 0.15312 0.15606 0.15819 0.16008 0.16013 Eigenvalues --- 0.16149 0.16426 0.16931 0.17598 0.18255 Eigenvalues --- 0.19141 0.20731 0.21845 0.22224 0.22655 Eigenvalues --- 0.24481 0.25018 0.25051 0.25359 0.26081 Eigenvalues --- 0.28527 0.29227 0.29692 0.30588 0.31438 Eigenvalues --- 0.34049 0.34066 0.34110 0.34193 0.34329 Eigenvalues --- 0.34367 0.34545 0.35134 0.35751 0.36164 Eigenvalues --- 0.37017 0.38738 0.41164 0.41603 0.42368 Eigenvalues --- 0.43576 0.45127 0.45243 0.45471 0.45796 Eigenvalues --- 0.47381 0.47912 0.48005 0.50963 0.52082 Eigenvalues --- 0.52963 0.56488 0.59791 0.64158 0.75564 Eigenvalues --- 0.91051 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 RFO step: Lambda=-3.67883064D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.35621 0.17963 -0.53959 0.00374 Iteration 1 RMS(Cart)= 0.04119387 RMS(Int)= 0.00086687 Iteration 2 RMS(Cart)= 0.00150355 RMS(Int)= 0.00017410 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.00017410 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017410 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01393 0.00063 -0.00188 0.00747 0.00559 3.01952 R2 3.05666 0.00048 0.00064 -0.00165 -0.00101 3.05566 R3 3.07582 -0.00024 0.00055 0.00002 0.00057 3.07639 R4 2.78387 0.00004 -0.00014 0.00035 0.00022 2.78409 R5 2.72562 -0.00001 -0.00024 0.00224 0.00200 2.72762 R6 2.87771 -0.00011 -0.00027 0.00105 0.00078 2.87848 R7 2.06903 -0.00009 -0.00002 -0.00115 -0.00117 2.06786 R8 2.07066 0.00006 -0.00016 0.00039 0.00024 2.07089 R9 2.71013 0.00020 -0.00037 0.00163 0.00121 2.71134 R10 2.90788 -0.00019 0.00080 0.00085 0.00160 2.90948 R11 2.06811 0.00006 0.00007 0.00035 0.00042 2.06853 R12 2.67920 0.00022 -0.00046 0.00385 0.00339 2.68259 R13 2.78602 0.00001 -0.00019 -0.00382 -0.00402 2.78200 R14 2.90103 0.00009 -0.00072 0.00032 -0.00034 2.90069 R15 2.06652 -0.00002 0.00012 0.00026 0.00038 2.06690 R16 2.56430 0.00022 -0.00012 0.00008 -0.00004 2.56426 R17 2.71291 0.00003 -0.00003 0.00350 0.00346 2.71637 R18 2.57453 -0.00013 0.00019 0.00018 0.00037 2.57490 R19 2.04605 -0.00002 -0.00008 0.00097 0.00088 2.04693 R20 2.70668 -0.00013 0.00004 -0.00142 -0.00137 2.70531 R21 2.04701 -0.00001 0.00001 0.00013 0.00015 2.04715 R22 2.49711 0.00012 -0.00019 -0.00046 -0.00065 2.49646 R23 2.58490 -0.00018 0.00050 0.00283 0.00333 2.58823 R24 2.58085 -0.00006 0.00020 -0.00129 -0.00109 2.57976 R25 2.31880 0.00020 -0.00016 -0.00037 -0.00053 2.31827 R26 1.90690 0.00004 0.00000 0.00149 0.00149 1.90839 R27 1.91104 0.00001 0.00002 0.00112 0.00114 1.91218 R28 2.89545 0.00006 0.00018 -0.00092 -0.00071 2.89474 R29 2.07190 -0.00003 0.00012 -0.00019 -0.00007 2.07183 R30 2.06229 0.00007 -0.00014 0.00037 0.00024 2.06252 R31 2.68811 0.00003 -0.00024 0.00258 0.00234 2.69046 R32 2.08051 -0.00000 -0.00001 -0.00009 -0.00010 2.08040 R33 1.83358 -0.00006 0.00006 -0.00024 -0.00018 1.83340 R34 1.83521 0.00019 -0.00010 0.00123 0.00113 1.83634 R35 1.83674 -0.00001 -0.00004 0.00019 0.00015 1.83689 A1 1.75264 0.00021 -0.00174 0.00848 0.00675 1.75940 A2 1.85367 0.00016 0.00091 0.00665 0.00757 1.86124 A3 1.99752 -0.00009 0.00046 -0.00591 -0.00546 1.99206 A4 1.76725 0.00028 -0.00196 -0.00648 -0.00845 1.75880 A5 2.06505 -0.00007 0.00067 0.00368 0.00434 2.06939 A6 1.99497 -0.00037 0.00121 -0.00464 -0.00342 1.99154 A7 2.13231 -0.00010 0.00184 -0.00064 0.00120 2.13351 A8 1.88330 -0.00046 0.00020 0.00422 0.00442 1.88772 A9 1.91516 0.00012 0.00260 0.00178 0.00438 1.91953 A10 1.89876 0.00013 -0.00195 -0.00353 -0.00547 1.89329 A11 1.93641 -0.00005 -0.00150 0.00151 -0.00001 1.93640 A12 1.92555 0.00030 0.00062 -0.00355 -0.00292 1.92262 A13 1.90425 -0.00005 0.00003 -0.00049 -0.00046 1.90379 A14 1.92482 -0.00024 -0.00195 0.00041 -0.00149 1.92333 A15 1.96438 0.00002 0.00116 0.00069 0.00194 1.96632 A16 1.91161 0.00012 -0.00031 -0.00118 -0.00154 1.91008 A17 1.85541 0.00005 0.00091 0.00304 0.00377 1.85918 A18 1.88310 0.00007 0.00116 -0.00057 0.00065 1.88375 A19 1.92227 -0.00003 -0.00094 -0.00235 -0.00327 1.91899 A20 1.93858 -0.00003 -0.00079 -0.00101 -0.00218 1.93639 A21 1.90276 0.00004 -0.00028 -0.00160 -0.00184 1.90092 A22 1.85162 -0.00007 -0.00057 -0.00057 -0.00125 1.85037 A23 1.92579 -0.00007 0.00127 -0.00180 -0.00050 1.92529 A24 1.98704 -0.00002 0.00031 0.00398 0.00434 1.99139 A25 1.86053 0.00013 -0.00049 -0.00000 -0.00052 1.86001 A26 1.93653 -0.00002 -0.00017 -0.00018 -0.00035 1.93618 A27 2.14046 0.00002 -0.00000 0.00017 0.00017 2.14063 A28 2.01725 0.00011 -0.00032 0.00135 0.00103 2.01828 A29 2.12495 -0.00013 0.00030 -0.00124 -0.00096 2.12399 A30 2.10192 0.00011 -0.00036 0.00043 0.00006 2.10198 A31 2.02571 -0.00004 0.00074 0.00105 0.00179 2.02749 A32 2.15555 -0.00007 -0.00037 -0.00148 -0.00184 2.15371 A33 2.03508 -0.00000 0.00014 0.00030 0.00044 2.03552 A34 2.11193 0.00002 -0.00015 0.00096 0.00081 2.11274 A35 2.13613 -0.00002 0.00001 -0.00123 -0.00122 2.13491 A36 2.15804 -0.00003 0.00011 -0.00001 0.00009 2.15813 A37 2.08633 -0.00003 0.00003 0.00005 0.00008 2.08641 A38 2.03847 0.00007 -0.00016 -0.00013 -0.00029 2.03818 A39 2.09856 0.00007 -0.00015 0.00089 0.00072 2.09929 A40 2.04751 -0.00001 -0.00004 -0.00057 -0.00062 2.04689 A41 2.05472 -0.00003 0.00025 -0.00058 -0.00033 2.05439 A42 2.18096 0.00004 -0.00021 0.00116 0.00095 2.18191 A43 2.08199 0.00002 -0.00068 -0.01485 -0.01665 2.06534 A44 2.01785 0.00003 -0.00068 -0.01404 -0.01586 2.00199 A45 2.03864 -0.00006 -0.00029 -0.01745 -0.01916 2.01948 A46 1.78520 0.00009 -0.00113 0.00198 0.00072 1.78593 A47 1.91803 -0.00007 0.00013 0.00070 0.00085 1.91889 A48 1.95119 0.00001 -0.00005 -0.00038 -0.00038 1.95081 A49 1.93244 -0.00011 0.00025 0.00299 0.00328 1.93573 A50 1.98977 0.00007 -0.00022 -0.00345 -0.00364 1.98613 A51 1.88598 0.00001 0.00092 -0.00151 -0.00060 1.88538 A52 1.78277 0.00006 -0.00021 0.00416 0.00380 1.78657 A53 1.85929 -0.00014 0.00038 0.00109 0.00151 1.86080 A54 1.95437 0.00002 -0.00008 -0.00095 -0.00097 1.95340 A55 1.96511 0.00005 -0.00010 0.00086 0.00077 1.96588 A56 1.96005 0.00000 -0.00038 -0.00182 -0.00213 1.95792 A57 1.93495 -0.00000 0.00037 -0.00267 -0.00234 1.93261 A58 1.88429 -0.00015 0.00040 -0.00113 -0.00072 1.88357 A59 1.95012 0.00009 0.00022 0.00018 0.00040 1.95052 A60 1.91047 -0.00028 0.00170 -0.01047 -0.00877 1.90170 D1 0.99479 0.00026 0.00811 -0.00792 0.00021 0.99500 D2 -0.83916 -0.00016 0.01058 -0.00571 0.00485 -0.83431 D3 -3.05719 0.00026 0.00796 -0.00071 0.00724 -3.04994 D4 -3.12314 -0.00009 0.02576 0.01172 0.03750 -3.08564 D5 -1.22032 0.00021 0.02571 0.01934 0.04505 -1.17527 D6 0.97404 -0.00009 0.02614 0.01040 0.03652 1.01057 D7 -1.85862 0.00025 -0.00578 0.07456 0.06876 -1.78985 D8 2.60122 -0.00012 -0.00347 0.06582 0.06238 2.66360 D9 0.36093 -0.00001 -0.00362 0.06879 0.06515 0.42609 D10 -2.84380 0.00031 0.07128 0.01236 0.08363 -2.76017 D11 -0.73197 0.00005 0.07112 0.01785 0.08898 -0.64299 D12 1.35015 0.00014 0.07152 0.01618 0.08770 1.43785 D13 1.03284 -0.00004 0.00535 0.00895 0.01438 1.04722 D14 3.10156 -0.00012 0.00594 0.01351 0.01939 3.12095 D15 -1.03706 -0.00006 0.00530 0.01012 0.01542 -1.02164 D16 -1.06569 0.00012 0.00293 0.00319 0.00620 -1.05949 D17 1.00303 0.00005 0.00352 0.00775 0.01121 1.01424 D18 -3.13559 0.00011 0.00288 0.00437 0.00724 -3.12835 D19 3.10505 0.00001 0.00347 0.00519 0.00873 3.11379 D20 -1.10941 -0.00006 0.00406 0.00975 0.01374 -1.09567 D21 1.03516 0.00000 0.00342 0.00636 0.00977 1.04493 D22 1.99759 -0.00006 0.01253 0.02986 0.04236 2.03995 D23 -0.13667 0.00002 0.01168 0.02689 0.03852 -0.09815 D24 -2.19834 -0.00002 0.01172 0.02832 0.04003 -2.15831 D25 -1.64633 0.00014 -0.00466 -0.02631 -0.03100 -1.67733 D26 2.57248 0.00011 -0.00461 -0.02960 -0.03421 2.53827 D27 0.45437 0.00019 -0.00527 -0.02645 -0.03174 0.42263 D28 0.46267 -0.00010 -0.00578 -0.02339 -0.02919 0.43347 D29 -1.60171 -0.00013 -0.00573 -0.02668 -0.03240 -1.63411 D30 2.56337 -0.00006 -0.00639 -0.02354 -0.02993 2.53344 D31 2.49827 -0.00000 -0.00438 -0.02357 -0.02800 2.47027 D32 0.43390 -0.00004 -0.00433 -0.02686 -0.03121 0.40269 D33 -1.68421 0.00004 -0.00499 -0.02371 -0.02874 -1.71295 D34 -2.39858 0.00013 -0.01265 -0.02199 -0.03462 -2.43319 D35 -0.25193 0.00009 -0.01277 -0.01846 -0.03119 -0.28312 D36 1.84696 -0.00002 -0.01261 -0.02001 -0.03263 1.81434 D37 0.16880 0.00009 0.00346 0.01481 0.01823 0.18703 D38 -2.93839 0.00003 0.00389 0.00554 0.00939 -2.92900 D39 -1.89458 0.00017 0.00417 0.01413 0.01834 -1.87625 D40 1.28141 0.00010 0.00461 0.00485 0.00950 1.29091 D41 2.24758 0.00011 0.00454 0.01182 0.01637 2.26395 D42 -0.85960 0.00004 0.00498 0.00255 0.00753 -0.85208 D43 0.53251 -0.00016 0.00850 0.00269 0.01119 0.54370 D44 -1.52067 -0.00004 0.00874 -0.00208 0.00666 -1.51401 D45 2.66839 -0.00001 0.00752 -0.00041 0.00710 2.67549 D46 2.62502 -0.00017 0.00795 0.00266 0.01061 2.63563 D47 0.57183 -0.00005 0.00819 -0.00212 0.00608 0.57792 D48 -1.52229 -0.00002 0.00697 -0.00044 0.00652 -1.51577 D49 -1.55939 -0.00002 0.00741 0.00531 0.01273 -1.54666 D50 2.67061 0.00009 0.00764 0.00054 0.00821 2.67882 D51 0.57649 0.00012 0.00642 0.00221 0.00864 0.58513 D52 -3.11071 0.00000 0.00078 -0.00254 -0.00176 -3.11246 D53 0.02752 -0.00003 0.00286 -0.00341 -0.00054 0.02697 D54 -0.00561 0.00008 0.00030 0.00735 0.00765 0.00204 D55 3.13262 0.00004 0.00238 0.00648 0.00886 3.14148 D56 3.09180 -0.00002 -0.00083 -0.00338 -0.00421 3.08759 D57 -0.05047 0.00007 -0.00155 0.00106 -0.00050 -0.05097 D58 -0.01573 -0.00009 -0.00039 -0.01259 -0.01298 -0.02871 D59 3.12519 -0.00000 -0.00111 -0.00816 -0.00927 3.11592 D60 0.01813 -0.00003 0.00036 -0.00115 -0.00079 0.01733 D61 -3.13272 -0.00002 0.00013 0.00305 0.00318 -3.12953 D62 -3.11984 0.00001 -0.00188 -0.00022 -0.00210 -3.12194 D63 0.01251 0.00002 -0.00212 0.00398 0.00187 0.01437 D64 -0.01046 0.00001 -0.00102 0.00047 -0.00056 -0.01102 D65 -3.12268 -0.00001 -0.00022 0.00412 0.00389 -3.11879 D66 3.14052 -0.00000 -0.00079 -0.00382 -0.00460 3.13592 D67 0.02830 -0.00003 0.00001 -0.00016 -0.00015 0.02815 D68 -0.01105 -0.00003 0.00095 -0.00615 -0.00520 -0.01625 D69 3.10192 -0.00001 0.00018 -0.00971 -0.00954 3.09238 D70 -0.36940 -0.00002 -0.00185 -0.06560 -0.06707 -0.43647 D71 -2.94182 0.00001 0.00070 0.02250 0.02281 -2.91901 D72 2.79958 -0.00004 -0.00111 -0.06220 -0.06293 2.73666 D73 0.22716 -0.00001 0.00144 0.02590 0.02695 0.25412 D74 0.02342 0.00006 -0.00023 0.01171 0.01148 0.03490 D75 -3.11745 -0.00003 0.00055 0.00692 0.00747 -3.10998 D76 -0.59091 0.00011 -0.00129 0.01216 0.01090 -0.58000 D77 1.39661 0.00001 -0.00100 0.01608 0.01508 1.41169 D78 -2.68765 0.00005 -0.00089 0.01169 0.01082 -2.67683 D79 1.45196 0.00003 -0.00163 0.01534 0.01372 1.46569 D80 -2.84371 -0.00008 -0.00133 0.01926 0.01790 -2.82580 D81 -0.64478 -0.00003 -0.00123 0.01487 0.01364 -0.63114 D82 -2.70032 0.00001 -0.00038 0.01314 0.01278 -2.68753 D83 -0.71280 -0.00009 -0.00009 0.01705 0.01696 -0.69584 D84 1.48612 -0.00005 0.00002 0.01266 0.01270 1.49882 D85 2.96967 -0.00009 0.01309 0.01470 0.02771 2.99738 D86 1.02933 -0.00011 0.01317 0.00874 0.02198 1.05131 D87 -1.18307 -0.00015 0.01346 0.01265 0.02611 -1.15697 Item Value Threshold Converged? Maximum Force 0.000633 0.000450 NO RMS Force 0.000127 0.000300 YES Maximum Displacement 0.172717 0.001800 NO RMS Displacement 0.041657 0.001200 NO Predicted change in Energy=-1.207357D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.132255 0.085939 -0.038759 2 8 0 0.141179 0.328275 1.540592 3 6 0 1.360802 0.329655 2.312537 4 6 0 1.003775 0.040078 3.764742 5 8 0 0.363113 -1.239253 3.871758 6 6 0 1.138500 -2.130916 4.658446 7 7 0 1.106323 -3.465735 4.038353 8 6 0 0.605981 -3.683944 2.796035 9 6 0 0.567455 -4.944015 2.278968 10 6 0 1.055059 -5.996838 3.117572 11 7 0 1.538084 -5.801583 4.331570 12 6 0 1.611915 -4.540199 4.848383 13 8 0 2.072633 -4.256469 5.949390 14 7 0 1.068921 -7.283176 2.647429 15 1 0 0.416360 -7.534238 1.918747 16 1 0 1.231868 -7.989699 3.353248 17 1 0 0.180402 -5.128153 1.284062 18 1 0 0.249221 -2.810167 2.264496 19 6 0 2.540798 -1.512241 4.741853 20 6 0 2.240251 -0.011432 4.680680 21 8 0 1.837050 0.518412 5.939129 22 1 0 2.560601 0.374559 6.569252 23 1 0 3.082382 0.564559 4.267115 24 1 0 3.140197 -1.826722 3.879391 25 1 0 3.065697 -1.819684 5.648055 26 1 0 0.699123 -2.238884 5.654236 27 1 0 0.302800 0.799275 4.125913 28 1 0 2.051513 -0.423757 1.921769 29 1 0 1.824439 1.318984 2.227678 30 8 0 0.865234 -1.352552 -0.128891 31 1 0 0.990170 -1.636067 -1.049927 32 8 0 1.282126 1.053125 -0.665330 33 1 0 0.857209 1.829528 -1.067212 34 8 0 -1.192229 0.242196 -0.664756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.597860 0.000000 3 C 2.664079 1.443392 0.000000 4 C 3.902342 2.402910 1.523228 0.000000 5 O 4.135404 2.817930 2.426525 1.434777 0.000000 6 C 5.290625 4.094299 3.406922 2.351610 1.419566 7 N 5.494182 4.643794 4.177103 3.517969 2.353155 8 C 4.740515 4.229666 4.112481 3.868458 2.681917 9 C 5.555330 5.340781 5.333115 5.219107 4.037821 10 C 6.914778 6.582483 6.384831 6.071722 4.866436 11 N 7.465858 6.878667 6.457554 5.893367 4.733587 12 C 6.890189 6.066843 5.496276 4.745845 3.661906 13 O 7.647189 6.647398 5.896265 4.937151 4.042600 14 N 7.899165 7.747256 7.625782 7.408284 6.206944 15 H 7.872714 7.876409 7.930186 7.818120 6.591200 16 H 8.827841 8.582774 8.385186 8.043548 6.825841 17 H 5.379492 5.462596 5.677920 5.791574 4.674730 18 H 3.702174 3.222658 3.331126 3.308169 2.250340 19 C 5.586547 4.403832 3.269028 2.393089 2.360911 20 C 5.169742 3.792316 2.549092 1.539632 2.384439 21 O 6.231252 4.717972 3.662596 2.377206 3.088026 22 H 7.045990 5.580607 4.422800 3.225037 3.835338 23 H 5.241457 4.017516 2.615223 2.201832 3.287015 24 H 5.296969 4.371281 3.204878 2.839434 2.838552 25 H 6.676551 5.480674 4.318797 3.355160 3.285741 26 H 6.175462 4.880950 4.266399 2.976015 2.071085 27 H 4.228762 2.632840 2.151335 1.094619 2.055195 28 H 2.790521 2.088114 1.094262 2.170126 2.705214 29 H 3.085550 2.070496 1.095870 2.161402 3.373877 30 O 1.616984 2.477217 3.005990 4.137510 4.033627 31 H 2.173426 3.360091 3.912492 5.098106 4.977313 32 O 1.627957 2.587133 3.065500 4.552942 5.165728 33 H 2.150204 3.093073 3.731746 5.154745 5.835663 34 O 1.473278 2.578555 3.922995 4.948105 5.019336 6 7 8 9 10 6 C 0.000000 7 N 1.472173 0.000000 8 C 2.482750 1.356950 0.000000 9 C 3.728476 2.360323 1.362579 0.000000 10 C 4.162524 2.693872 2.377927 1.431590 0.000000 11 N 3.706793 2.393445 2.776883 2.427080 1.321071 12 C 2.462690 1.437444 2.440740 2.802830 2.329719 13 O 2.656524 2.282779 3.524557 4.026199 3.476138 14 N 5.531258 4.063118 3.631924 2.420518 1.369633 15 H 6.101092 4.639126 3.953524 2.619512 2.051516 16 H 6.003132 4.577267 4.386541 3.297228 2.014522 17 H 4.613876 3.347698 2.133757 1.083308 2.209388 18 H 2.642573 2.076286 1.083189 2.157496 3.395878 19 C 1.534978 2.523642 3.499431 4.662291 4.995730 20 C 2.388841 3.691962 4.439602 5.735576 6.298656 21 O 3.024411 4.474410 5.390211 6.696772 7.142911 22 H 3.457016 4.823716 5.876151 7.118033 7.401044 23 H 3.346252 4.494487 5.132876 6.373537 6.963003 24 H 2.169391 2.616922 3.323430 4.347168 4.724197 25 H 2.188671 3.023205 4.202343 5.230048 5.281536 26 H 1.093757 2.069312 3.204089 4.327528 4.547919 27 H 3.093219 4.340925 4.686122 6.038760 6.911569 28 H 3.352221 3.824519 3.671883 4.771032 5.786371 29 H 4.275624 5.166021 5.180440 6.388098 7.409798 30 O 4.857892 4.678631 3.749372 4.334173 5.669651 31 H 5.731701 5.408491 4.374108 4.711979 6.032294 32 O 6.204944 6.525001 5.905763 6.719027 8.003991 33 H 6.967597 7.359937 6.736925 7.560540 8.877137 34 O 6.276977 6.414931 5.534004 6.217619 7.634255 11 12 13 14 15 11 N 0.000000 12 C 1.365150 0.000000 13 O 2.300100 1.226777 0.000000 14 N 2.291629 3.558505 4.590353 0.000000 15 H 3.175228 4.356189 5.452806 1.009874 0.000000 16 H 2.416347 3.778744 4.624267 1.011882 1.711809 17 H 3.403544 3.885782 5.109370 2.700437 2.499548 18 H 3.857789 3.395058 4.358333 4.563591 4.739655 19 C 4.424051 3.169023 3.034488 6.313219 6.981949 20 C 5.843010 4.575223 4.433741 7.640968 8.218726 21 O 6.528091 5.179765 4.780701 8.502358 9.111916 22 H 6.648119 5.293037 4.697740 8.731936 9.421997 23 H 6.551090 5.344035 5.204994 8.262225 8.843812 24 H 4.309380 3.261526 3.365749 5.964965 6.621114 25 H 4.463435 3.186559 2.648566 6.545274 7.320030 26 H 3.891802 2.603582 2.458515 5.884090 6.486494 27 H 6.718597 5.544883 5.658439 8.252204 8.621595 28 H 5.915384 5.069853 5.559844 6.967331 7.296072 29 H 7.430400 6.422094 6.708086 8.645471 8.969819 30 O 6.335796 5.957506 6.843687 6.551469 6.527445 31 H 6.827316 6.603833 7.551733 6.750295 6.628024 32 O 8.486551 7.860984 8.518874 8.972945 9.009428 33 H 9.372529 8.725667 9.367461 9.843006 9.838211 34 O 8.303322 7.818518 8.639690 8.527286 8.350746 16 17 18 19 20 16 H 0.000000 17 H 3.684501 0.000000 18 H 5.383171 2.517747 0.000000 19 C 6.752702 5.531963 3.615692 0.000000 20 C 8.150561 6.477718 4.199412 1.531828 0.000000 21 O 8.912967 7.503188 5.206108 2.460139 1.423728 22 H 9.059195 7.992398 5.832313 2.626746 1.954052 23 H 8.799709 7.051742 4.840047 2.198133 1.100903 24 H 6.473085 5.137662 3.454387 1.096366 2.178817 25 H 6.833604 6.189938 4.512434 1.091441 2.210645 26 H 6.216931 5.264538 3.466859 2.179959 2.878268 27 H 8.871653 6.574611 4.061503 3.275839 2.172263 28 H 7.743670 5.102850 3.010094 3.062200 2.795930 29 H 9.395191 6.720034 4.419564 3.853580 2.821370 30 O 7.504094 4.089083 2.869218 5.153364 5.178923 31 H 7.734016 4.277604 3.593454 5.997040 6.086213 32 O 9.895663 6.574354 4.957398 6.115797 5.534537 33 H 10.774880 7.375357 5.744275 6.909929 6.191946 34 O 9.475478 5.875599 4.469364 6.800364 6.357667 21 22 23 24 25 21 O 0.000000 22 H 0.970194 0.000000 23 H 2.085333 2.368162 0.000000 24 H 3.382361 3.523765 2.423200 0.000000 25 H 2.657253 2.432782 2.755338 1.770246 0.000000 26 H 2.996452 3.336531 3.932343 3.046112 2.403423 27 H 2.391769 3.353797 2.793045 3.873945 4.099934 28 H 4.131931 4.742950 2.745925 2.643072 4.106384 29 H 3.796833 4.503681 2.512147 3.788778 4.805303 30 O 6.423846 7.121959 5.283552 4.633208 6.199464 31 H 7.362465 8.034971 6.122992 5.381184 7.014591 32 O 6.649266 7.377948 5.273388 5.692138 7.161912 33 H 7.194993 7.958270 5.916636 6.561180 7.955437 34 O 7.270772 8.150591 6.534491 6.610568 7.888781 26 27 28 29 30 26 H 0.000000 27 H 3.423923 0.000000 28 H 4.365198 3.067907 0.000000 29 H 5.066168 2.487725 1.783897 0.000000 30 O 5.853010 4.801046 2.544627 3.689254 0.000000 31 H 6.737499 5.761309 3.380402 4.491216 0.971749 32 O 7.149414 4.896889 3.076722 2.955381 2.499770 33 H 7.858424 5.323282 3.929079 3.471669 3.317551 34 O 7.047171 5.049352 4.201841 4.315777 2.657730 31 32 33 34 31 H 0.000000 32 O 2.732198 0.000000 33 H 3.468188 0.972042 0.000000 34 O 2.905012 2.603852 2.623317 0.000000 Stoichiometry C9H14N3O7P Framework group C1[X(C9H14N3O7P)] Deg. of freedom 96 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 3.362827 -1.251430 -0.078280 2 8 0 2.685253 0.114878 -0.554988 3 6 0 2.082569 1.040657 0.374036 4 6 0 1.092180 1.906557 -0.393801 5 8 0 0.076519 1.087338 -0.990373 6 6 0 -1.202367 1.395530 -0.456859 7 7 0 -1.948584 0.143081 -0.252349 8 6 0 -1.366970 -1.079293 -0.346377 9 6 0 -2.108062 -2.210788 -0.181692 10 6 0 -3.506277 -2.031327 0.067788 11 7 0 -4.088519 -0.848673 0.154688 12 6 0 -3.351309 0.292813 0.023669 13 8 0 -3.795192 1.432387 0.120218 14 7 0 -4.302468 -3.127418 0.269174 15 1 0 -4.010364 -4.010712 -0.123654 16 1 0 -5.296301 -2.939900 0.236930 17 1 0 -1.651947 -3.191438 -0.243657 18 1 0 -0.304567 -1.087824 -0.557387 19 6 0 -0.943867 2.188604 0.831694 20 6 0 0.363925 2.918347 0.509744 21 8 0 0.159382 4.089775 -0.273149 22 1 0 -0.412159 4.689919 0.231275 23 1 0 0.943661 3.151681 1.416081 24 1 0 -0.810468 1.499936 1.674284 25 1 0 -1.773791 2.856389 1.069459 26 1 0 -1.779103 1.989043 -1.171997 27 1 0 1.615788 2.433217 -1.197949 28 1 0 1.581584 0.491595 1.177127 29 1 0 2.873755 1.664043 0.805714 30 8 0 2.127495 -1.947372 0.699060 31 1 0 2.387262 -2.790626 1.106174 32 8 0 4.336857 -0.877584 1.171418 33 1 0 5.257438 -0.859370 0.859864 34 8 0 4.029045 -2.001923 -1.156919 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4131252 0.1988713 0.1424352 Standard basis: 6-31G(d) (6D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 332 symmetry adapted basis functions of A symmetry. 332 basis functions, 640 primitive gaussians, 332 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1844.6774455604 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 332 RedAO= T EigKep= 1.17D-03 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-13362/484748/Gau-9705.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999996 -0.000967 0.001199 0.002307 Ang= -0.32 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) = -1383.63497338 A.U. after 11 cycles NFock= 11 Conv=0.69D-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 -0.000243357 0.000755867 0.000612749 2 8 0.000406401 -0.000847322 -0.000603761 3 6 0.000186338 0.000735510 -0.000074340 4 6 -0.000902813 0.000204963 -0.000109798 5 8 0.000804706 -0.000137187 0.000119652 6 6 -0.000711259 0.000247771 0.000146167 7 7 0.000243300 -0.000834155 -0.000044846 8 6 0.000147808 0.000148575 -0.000593842 9 6 -0.000001260 0.000002009 0.000001321 10 6 0.000320693 0.000650783 0.000108630 11 7 0.000173971 -0.000204216 -0.000118904 12 6 -0.000420555 0.000940635 -0.000161712 13 8 0.000085638 0.000080077 0.000119924 14 7 -0.001122783 -0.000673147 0.000300158 15 1 0.000260534 0.000007859 -0.000573559 16 1 0.000454629 -0.000221974 0.000065386 17 1 -0.000007891 0.000078295 0.000081357 18 1 0.000011001 -0.000285291 0.000333937 19 6 -0.000131727 -0.000312265 0.000531632 20 6 0.000407774 0.000260925 -0.000098362 21 8 -0.000214113 0.000038253 -0.000797053 22 1 -0.000054140 -0.000324685 0.000047323 23 1 -0.000114187 0.000161910 -0.000032961 24 1 -0.000258671 0.000224000 -0.000312803 25 1 0.000056421 -0.000195358 -0.000031068 26 1 0.000281474 0.000201099 0.000071193 27 1 0.000111674 0.000155250 0.000030345 28 1 -0.000001311 -0.000357922 -0.000024181 29 1 0.000175271 -0.000089497 -0.000014347 30 8 0.000146154 -0.000919543 0.000182304 31 1 -0.000094269 0.000163651 0.000294190 32 8 -0.000423435 0.000296212 0.000755778 33 1 0.000334822 0.000218429 -0.000500059 34 8 0.000093162 -0.000169512 0.000289550 ------------------------------------------------------------------- Cartesian Forces: Max 0.001122783 RMS 0.000383328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001667769 RMS 0.000309069 Search for a local minimum. Step number 44 out of a maximum of 192 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 30 31 35 36 37 38 39 32 40 41 42 43 44 DE= 8.00D-05 DEPred=-1.21D-05 R=-6.62D+00 Trust test=-6.62D+00 RLast= 2.76D-01 DXMaxT set to 5.00D-02 ITU= -1 1 -1 0 -1 -1 0 0 -1 1 1 -1 1 -1 1 1 1 1 -1 1 ITU= -1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 1 1 1 0 Eigenvalues --- 0.00014 0.00059 0.00240 0.00330 0.00453 Eigenvalues --- 0.00553 0.00763 0.01169 0.01523 0.01574 Eigenvalues --- 0.01711 0.01790 0.02020 0.02233 0.02284 Eigenvalues --- 0.02391 0.02512 0.03003 0.03167 0.03648 Eigenvalues --- 0.04282 0.05010 0.05299 0.05511 0.05625 Eigenvalues --- 0.05901 0.06070 0.06706 0.06828 0.06956 Eigenvalues --- 0.07561 0.07706 0.08154 0.08950 0.11282 Eigenvalues --- 0.11505 0.12756 0.13257 0.14030 0.14351 Eigenvalues --- 0.15294 0.15631 0.16005 0.16011 0.16133 Eigenvalues --- 0.16214 0.16433 0.16981 0.17623 0.18363 Eigenvalues --- 0.19227 0.21164 0.21892 0.22413 0.22662 Eigenvalues --- 0.24584 0.25019 0.25080 0.25391 0.26368 Eigenvalues --- 0.28554 0.29216 0.29721 0.30900 0.31930 Eigenvalues --- 0.34051 0.34079 0.34109 0.34198 0.34336 Eigenvalues --- 0.34377 0.34582 0.35184 0.35787 0.36539 Eigenvalues --- 0.37294 0.38895 0.41248 0.42134 0.42778 Eigenvalues --- 0.43614 0.45134 0.45241 0.45738 0.46174 Eigenvalues --- 0.47871 0.47920 0.48092 0.50993 0.52142 Eigenvalues --- 0.52963 0.56681 0.60033 0.63990 0.75555 Eigenvalues --- 0.90980 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 RFO step: Lambda=-2.00834609D-04. EnCoef did 18 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.14105 0.26862 0.34583 0.01386 0.23065 Iteration 1 RMS(Cart)= 0.02150876 RMS(Int)= 0.00035809 Iteration 2 RMS(Cart)= 0.00043258 RMS(Int)= 0.00012898 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00012898 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01952 -0.00167 -0.00457 -0.00469 -0.00926 3.01026 R2 3.05566 0.00067 0.00111 0.00432 0.00543 3.06109 R3 3.07639 0.00014 -0.00109 0.00141 0.00033 3.07672 R4 2.78409 -0.00022 -0.00030 -0.00031 -0.00061 2.78348 R5 2.72762 -0.00074 -0.00154 -0.00169 -0.00323 2.72438 R6 2.87848 -0.00078 -0.00154 0.00069 -0.00085 2.87763 R7 2.06786 0.00025 0.00076 0.00044 0.00120 2.06906 R8 2.07089 -0.00001 -0.00034 0.00010 -0.00024 2.07065 R9 2.71134 -0.00013 0.00003 -0.00125 -0.00113 2.71021 R10 2.90948 -0.00048 -0.00244 0.00195 -0.00048 2.90900 R11 2.06853 0.00005 -0.00041 0.00071 0.00030 2.06883 R12 2.68259 -0.00049 -0.00152 -0.00480 -0.00626 2.67633 R13 2.78200 0.00048 0.00389 0.00016 0.00405 2.78606 R14 2.90069 -0.00020 0.00163 -0.00460 -0.00303 2.89766 R15 2.06690 -0.00007 -0.00064 0.00065 0.00001 2.06691 R16 2.56426 0.00011 -0.00070 0.00051 -0.00019 2.56407 R17 2.71637 -0.00071 -0.00153 -0.00259 -0.00412 2.71226 R18 2.57490 -0.00006 0.00009 -0.00011 -0.00002 2.57488 R19 2.04693 -0.00040 -0.00182 0.00015 -0.00167 2.04526 R20 2.70531 0.00004 0.00012 -0.00002 0.00009 2.70541 R21 2.04715 -0.00009 -0.00019 -0.00009 -0.00027 2.04688 R22 2.49646 0.00016 0.00032 0.00060 0.00093 2.49739 R23 2.58823 0.00090 -0.00142 0.00088 -0.00053 2.58770 R24 2.57976 0.00045 0.00094 0.00086 0.00180 2.58156 R25 2.31827 0.00016 0.00018 0.00026 0.00044 2.31871 R26 1.90839 0.00024 -0.00086 -0.00005 -0.00091 1.90748 R27 1.91218 0.00027 -0.00058 -0.00018 -0.00077 1.91141 R28 2.89474 0.00023 0.00090 0.00180 0.00261 2.89735 R29 2.07183 0.00004 -0.00033 0.00097 0.00064 2.07248 R30 2.06252 0.00006 0.00020 -0.00087 -0.00068 2.06185 R31 2.69046 -0.00069 -0.00195 -0.00286 -0.00481 2.68565 R32 2.08040 0.00001 0.00007 0.00026 0.00033 2.08074 R33 1.83340 0.00004 0.00011 -0.00006 0.00005 1.83345 R34 1.83634 -0.00034 -0.00169 0.00095 -0.00074 1.83560 R35 1.83689 0.00023 -0.00032 -0.00025 -0.00057 1.83632 A1 1.75940 -0.00074 -0.00148 -0.00027 -0.00180 1.75760 A2 1.86124 -0.00037 -0.01219 0.00755 -0.00465 1.85659 A3 1.99206 0.00021 0.00727 -0.00289 0.00439 1.99645 A4 1.75880 0.00065 0.01289 -0.01388 -0.00102 1.75778 A5 2.06939 -0.00009 -0.00923 0.00630 -0.00291 2.06648 A6 1.99154 0.00024 0.00207 0.00243 0.00448 1.99603 A7 2.13351 -0.00054 -0.00039 0.00578 0.00539 2.13890 A8 1.88772 -0.00130 -0.00520 -0.00158 -0.00677 1.88095 A9 1.91953 0.00029 -0.00140 0.00298 0.00158 1.92111 A10 1.89329 0.00060 0.00288 -0.00105 0.00184 1.89513 A11 1.93640 -0.00003 -0.00057 -0.00155 -0.00212 1.93428 A12 1.92262 0.00054 0.00322 0.00168 0.00490 1.92752 A13 1.90379 -0.00009 0.00110 -0.00046 0.00064 1.90442 A14 1.92333 -0.00033 0.00303 -0.00419 -0.00126 1.92208 A15 1.96632 -0.00015 -0.00225 -0.00048 -0.00290 1.96342 A16 1.91008 0.00023 0.00045 0.00273 0.00325 1.91333 A17 1.85918 0.00007 -0.00286 -0.00056 -0.00314 1.85603 A18 1.88375 0.00016 -0.00147 0.00713 0.00556 1.88931 A19 1.91899 0.00002 0.00307 -0.00440 -0.00134 1.91765 A20 1.93639 0.00020 0.00319 -0.00295 0.00100 1.93740 A21 1.90092 0.00018 0.00326 -0.00317 -0.00005 1.90087 A22 1.85037 -0.00013 0.00239 -0.00851 -0.00585 1.84452 A23 1.92529 0.00009 -0.00194 0.00866 0.00664 1.93193 A24 1.99139 -0.00030 -0.00474 0.00139 -0.00349 1.98790 A25 1.86001 0.00025 0.00101 0.00353 0.00459 1.86460 A26 1.93618 -0.00008 0.00002 -0.00150 -0.00150 1.93467 A27 2.14063 0.00026 0.00133 -0.00150 -0.00014 2.14049 A28 2.01828 -0.00036 -0.00196 0.00023 -0.00171 2.01657 A29 2.12399 0.00011 0.00024 0.00161 0.00190 2.12589 A30 2.10198 0.00003 0.00034 -0.00090 -0.00055 2.10143 A31 2.02749 -0.00012 -0.00109 -0.00000 -0.00109 2.02640 A32 2.15371 0.00008 0.00073 0.00090 0.00164 2.15535 A33 2.03552 0.00003 -0.00014 -0.00040 -0.00055 2.03497 A34 2.11274 -0.00009 -0.00126 0.00018 -0.00109 2.11165 A35 2.13491 0.00006 0.00139 0.00020 0.00159 2.13650 A36 2.15813 -0.00017 -0.00027 0.00073 0.00047 2.15860 A37 2.08641 -0.00007 -0.00023 0.00003 -0.00019 2.08622 A38 2.03818 0.00024 0.00060 -0.00080 -0.00019 2.03798 A39 2.09929 -0.00001 -0.00015 -0.00085 -0.00098 2.09831 A40 2.04689 0.00000 0.00025 -0.00042 -0.00016 2.04672 A41 2.05439 -0.00005 -0.00027 0.00102 0.00074 2.05512 A42 2.18191 0.00005 0.00001 -0.00057 -0.00058 2.18133 A43 2.06534 0.00023 0.01241 0.00641 0.01811 2.08345 A44 2.00199 0.00022 0.01101 0.00732 0.01761 2.01961 A45 2.01948 0.00008 0.01322 0.01000 0.02239 2.04187 A46 1.78593 0.00012 0.00299 -0.00840 -0.00523 1.78070 A47 1.91889 -0.00008 0.00046 -0.00503 -0.00464 1.91424 A48 1.95081 -0.00009 -0.00170 0.00375 0.00197 1.95278 A49 1.93573 -0.00025 -0.00111 -0.00572 -0.00693 1.92880 A50 1.98613 0.00017 -0.00022 0.00806 0.00780 1.99393 A51 1.88538 0.00011 -0.00033 0.00616 0.00588 1.89126 A52 1.78657 -0.00014 -0.00006 -0.00704 -0.00695 1.77962 A53 1.86080 -0.00026 -0.00254 -0.00246 -0.00503 1.85577 A54 1.95340 0.00011 0.00020 0.00009 0.00023 1.95364 A55 1.96588 0.00012 -0.00040 0.00005 -0.00039 1.96548 A56 1.95792 0.00006 0.00066 0.00475 0.00533 1.96324 A57 1.93261 0.00009 0.00179 0.00344 0.00525 1.93787 A58 1.88357 -0.00014 -0.00057 0.00110 0.00053 1.88410 A59 1.95052 -0.00016 0.00281 -0.00038 0.00243 1.95294 A60 1.90170 0.00094 0.00697 0.00525 0.01222 1.91392 D1 0.99500 0.00031 0.02075 -0.01768 0.00309 0.99808 D2 -0.83431 -0.00003 0.01080 -0.00468 0.00610 -0.82820 D3 -3.04994 -0.00020 0.01251 -0.01173 0.00078 -3.04916 D4 -3.08564 0.00001 -0.05727 0.03139 -0.02587 -3.11151 D5 -1.17527 -0.00040 -0.06702 0.03553 -0.03151 -1.20678 D6 1.01057 0.00037 -0.05979 0.03145 -0.02832 0.98224 D7 -1.78985 -0.00045 -0.09959 0.05613 -0.04340 -1.83325 D8 2.66360 0.00021 -0.09909 0.05933 -0.03983 2.62377 D9 0.42609 -0.00029 -0.09815 0.06001 -0.03813 0.38796 D10 -2.76017 0.00048 0.00217 -0.01537 -0.01319 -2.77336 D11 -0.64299 -0.00019 -0.00258 -0.01645 -0.01904 -0.66203 D12 1.43785 0.00023 -0.00033 -0.01589 -0.01622 1.42163 D13 1.04722 -0.00017 0.00736 -0.01423 -0.00698 1.04024 D14 3.12095 -0.00040 0.00433 -0.01810 -0.01366 3.10729 D15 -1.02164 -0.00031 0.00707 -0.02211 -0.01503 -1.03667 D16 -1.05949 0.00033 0.01272 -0.01594 -0.00334 -1.06283 D17 1.01424 0.00010 0.00969 -0.01981 -0.01002 1.00422 D18 -3.12835 0.00019 0.01243 -0.02382 -0.01139 -3.13974 D19 3.11379 0.00009 0.00958 -0.01547 -0.00601 3.10778 D20 -1.09567 -0.00014 0.00655 -0.01934 -0.01269 -1.10835 D21 1.04493 -0.00005 0.00928 -0.02335 -0.01406 1.03087 D22 2.03995 -0.00026 -0.04026 0.03861 -0.00161 2.03834 D23 -0.09815 0.00007 -0.03751 0.04201 0.00460 -0.09356 D24 -2.15831 -0.00007 -0.03885 0.04382 0.00499 -2.15332 D25 -1.67733 0.00025 0.01778 0.00046 0.01830 -1.65903 D26 2.53827 0.00029 0.01930 0.00463 0.02392 2.56219 D27 0.42263 0.00029 0.01864 0.00194 0.02059 0.44323 D28 0.43347 -0.00020 0.01829 -0.00538 0.01296 0.44644 D29 -1.63411 -0.00016 0.01981 -0.00121 0.01858 -1.61553 D30 2.53344 -0.00016 0.01914 -0.00390 0.01526 2.54869 D31 2.47027 0.00004 0.01653 0.00047 0.01710 2.48736 D32 0.40269 0.00008 0.01805 0.00464 0.02271 0.42540 D33 -1.71295 0.00008 0.01738 0.00195 0.01939 -1.69356 D34 -2.43319 0.00034 0.04319 -0.05694 -0.01376 -2.44696 D35 -0.28312 0.00000 0.04079 -0.06215 -0.02143 -0.30456 D36 1.81434 -0.00013 0.04117 -0.06428 -0.02311 1.79122 D37 0.18703 -0.00013 -0.02430 0.01755 -0.00665 0.18038 D38 -2.92900 -0.00018 -0.01152 0.00250 -0.00891 -2.93791 D39 -1.87625 0.00010 -0.02658 0.02962 0.00294 -1.87331 D40 1.29091 0.00005 -0.01380 0.01457 0.00067 1.29158 D41 2.26395 0.00021 -0.02430 0.02808 0.00377 2.26772 D42 -0.85208 0.00016 -0.01152 0.01303 0.00150 -0.85057 D43 0.54370 -0.00013 -0.02733 0.05622 0.02890 0.57259 D44 -1.51401 0.00013 -0.02785 0.06943 0.04156 -1.47246 D45 2.67549 0.00010 -0.02664 0.06262 0.03600 2.71149 D46 2.63563 -0.00017 -0.02446 0.04730 0.02286 2.65849 D47 0.57792 0.00009 -0.02497 0.06051 0.03552 0.61344 D48 -1.51577 0.00006 -0.02377 0.05370 0.02996 -1.48580 D49 -1.54666 -0.00011 -0.02647 0.05177 0.02527 -1.52139 D50 2.67882 0.00015 -0.02698 0.06498 0.03793 2.71675 D51 0.58513 0.00012 -0.02578 0.05817 0.03237 0.61750 D52 -3.11246 -0.00001 0.00561 -0.00932 -0.00372 -3.11619 D53 0.02697 -0.00011 0.00292 -0.00898 -0.00608 0.02090 D54 0.00204 0.00003 -0.00798 0.00660 -0.00137 0.00067 D55 3.14148 -0.00006 -0.01067 0.00694 -0.00373 3.13775 D56 3.08759 0.00006 0.00143 0.00472 0.00614 3.09372 D57 -0.05097 -0.00000 0.00110 -0.00153 -0.00044 -0.05141 D58 -0.02871 0.00001 0.01404 -0.01012 0.00393 -0.02478 D59 3.11592 -0.00005 0.01371 -0.01637 -0.00266 3.11327 D60 0.01733 -0.00003 -0.00019 0.00109 0.00089 0.01822 D61 -3.12953 -0.00007 -0.00245 -0.00283 -0.00528 -3.13481 D62 -3.12194 0.00008 0.00271 0.00073 0.00343 -3.11851 D63 0.01437 0.00004 0.00046 -0.00319 -0.00274 0.01164 D64 -0.01102 -0.00001 0.00230 -0.00561 -0.00330 -0.01433 D65 -3.11879 -0.00005 -0.00215 -0.00442 -0.00657 -3.12536 D66 3.13592 0.00003 0.00460 -0.00163 0.00297 3.13889 D67 0.02815 -0.00001 0.00014 -0.00044 -0.00030 0.02785 D68 -0.01625 0.00006 0.00415 0.00198 0.00613 -0.01013 D69 3.09238 0.00008 0.00848 0.00083 0.00931 3.10169 D70 -0.43647 0.00047 0.04502 0.02861 0.07383 -0.36264 D71 -2.91901 -0.00033 -0.01864 -0.00986 -0.02870 -2.94772 D72 2.73666 0.00045 0.04088 0.02969 0.07077 2.80743 D73 0.25412 -0.00036 -0.02279 -0.00878 -0.03176 0.22236 D74 0.03490 -0.00005 -0.01183 0.00565 -0.00618 0.02872 D75 -3.10998 0.00002 -0.01147 0.01241 0.00093 -3.10904 D76 -0.58000 0.00016 0.00466 -0.02959 -0.02503 -0.60504 D77 1.41169 -0.00018 0.00150 -0.03634 -0.03487 1.37682 D78 -2.67683 0.00009 0.00413 -0.02782 -0.02374 -2.70057 D79 1.46569 0.00002 0.00633 -0.04250 -0.03618 1.42951 D80 -2.82580 -0.00031 0.00317 -0.04924 -0.04602 -2.87182 D81 -0.63114 -0.00005 0.00580 -0.04072 -0.03489 -0.66603 D82 -2.68753 0.00010 0.00490 -0.03289 -0.02806 -2.71560 D83 -0.69584 -0.00023 0.00174 -0.03964 -0.03790 -0.73374 D84 1.49882 0.00003 0.00437 -0.03112 -0.02677 1.47205 D85 2.99738 -0.00028 -0.01062 -0.00686 -0.01739 2.97999 D86 1.05131 -0.00002 -0.00892 0.00286 -0.00615 1.04517 D87 -1.15697 -0.00026 -0.01093 -0.00628 -0.01721 -1.17418 Item Value Threshold Converged? Maximum Force 0.001668 0.000450 NO RMS Force 0.000309 0.000300 NO Maximum Displacement 0.098659 0.001800 NO RMS Displacement 0.021523 0.001200 NO Predicted change in Energy=-9.545134D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.141945 0.089053 -0.034809 2 8 0 0.152659 0.317027 1.541719 3 6 0 1.369541 0.335201 2.314580 4 6 0 1.003934 0.044786 3.764008 5 8 0 0.368379 -1.236881 3.865369 6 6 0 1.140099 -2.125304 4.653353 7 7 0 1.100729 -3.465350 4.039886 8 6 0 0.589602 -3.689315 2.803106 9 6 0 0.549118 -4.951714 2.291933 10 6 0 1.045628 -5.999468 3.131743 11 7 0 1.541674 -5.797395 4.339894 12 6 0 1.614004 -4.532519 4.850862 13 8 0 2.086626 -4.241904 5.945265 14 7 0 1.050967 -7.288820 2.670587 15 1 0 0.440418 -7.544620 1.908568 16 1 0 1.245946 -8.001265 3.361594 17 1 0 0.148898 -5.140494 1.303282 18 1 0 0.224888 -2.818622 2.273708 19 6 0 2.543910 -1.511550 4.715479 20 6 0 2.237627 -0.009593 4.683097 21 8 0 1.817617 0.489820 5.945610 22 1 0 2.531538 0.330113 6.582899 23 1 0 3.075223 0.582450 4.282732 24 1 0 3.115526 -1.806424 3.827183 25 1 0 3.091752 -1.838092 5.600748 26 1 0 0.713308 -2.223122 5.655652 27 1 0 0.303480 0.804379 4.125839 28 1 0 2.069074 -0.415059 1.931735 29 1 0 1.824495 1.328111 2.226275 30 8 0 0.897989 -1.339874 -0.137293 31 1 0 1.005255 -1.627661 -1.058818 32 8 0 1.279760 1.078246 -0.649370 33 1 0 0.854182 1.838489 -1.079709 34 8 0 -1.184587 0.226233 -0.660182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.592962 0.000000 3 C 2.662181 1.441682 0.000000 4 C 3.895638 2.395278 1.522778 0.000000 5 O 4.125622 2.803661 2.424606 1.434181 0.000000 6 C 5.280014 4.077044 3.402439 2.349205 1.416251 7 N 5.491464 4.630988 4.182478 3.522290 2.352204 8 C 4.746601 4.222890 4.128401 3.877952 2.681749 9 C 5.566762 5.336631 5.350240 5.228658 4.038360 10 C 6.921978 6.574472 6.395366 6.077376 4.866118 11 N 7.466428 6.866245 6.460671 5.895073 4.732873 12 C 6.884451 6.050129 5.494287 4.743960 3.658416 13 O 7.635460 6.626862 5.886083 4.930092 4.038379 14 N 7.910658 7.741461 7.638974 7.414820 6.206400 15 H 7.882815 7.875461 7.944791 7.833217 6.604683 16 H 8.843507 8.584941 8.402867 8.059742 6.839649 17 H 5.398027 5.462728 5.700519 5.802877 4.674468 18 H 3.713584 3.220764 3.355369 3.320694 2.248528 19 C 5.558471 4.374304 3.248684 2.387258 2.351822 20 C 5.163357 3.784446 2.546042 1.539376 2.380967 21 O 6.223657 4.711285 3.661839 2.370553 3.067441 22 H 7.040051 5.574292 4.423665 3.218871 3.810472 23 H 5.242968 4.015592 2.616124 2.201907 3.288033 24 H 5.229723 4.302438 3.150078 2.808877 2.805825 25 H 6.646408 5.455137 4.299780 3.358247 3.284776 26 H 6.168788 4.867353 4.258922 2.967521 2.072863 27 H 4.224781 2.633996 2.153433 1.094778 2.058834 28 H 2.799151 2.088231 1.094900 2.168688 2.703090 29 H 3.078756 2.070252 1.095742 2.164455 3.374327 30 O 1.619857 2.473847 3.006645 4.141094 4.038860 31 H 2.177385 3.357309 3.919865 5.104580 4.980556 32 O 1.628131 2.578891 3.056987 4.541148 5.154929 33 H 2.158617 3.111087 3.747888 5.167339 5.843604 34 O 1.472955 2.577758 3.922327 4.939232 5.003301 6 7 8 9 10 6 C 0.000000 7 N 1.474318 0.000000 8 C 2.484471 1.356848 0.000000 9 C 3.730169 2.359850 1.362566 0.000000 10 C 4.163337 2.692493 2.377555 1.431640 0.000000 11 N 3.707260 2.392253 2.777078 2.427857 1.321562 12 C 2.461357 1.435265 2.440020 2.803181 2.330314 13 O 2.654231 2.281556 3.524146 4.026736 3.476869 14 N 5.531836 4.061574 3.631371 2.420186 1.369351 15 H 6.114932 4.649621 3.960534 2.623347 2.061536 16 H 6.017205 4.588648 4.397227 3.305981 2.024882 17 H 4.614848 3.346803 2.132981 1.083164 2.210255 18 H 2.642160 2.074786 1.082305 2.157669 3.395235 19 C 1.533375 2.521216 3.495591 4.656984 4.989437 20 C 2.383629 3.694389 4.448675 5.743978 6.301283 21 O 2.994634 4.448492 5.371082 6.675982 7.115102 22 H 3.418819 4.787449 5.849253 7.088023 7.360843 23 H 3.348730 4.510242 5.159029 6.400894 6.983243 24 H 2.164845 2.618527 3.312749 4.340079 4.727551 25 H 2.188378 3.008061 4.185043 5.206523 5.253538 26 H 1.093764 2.074590 3.209680 4.334371 4.554266 27 H 3.092126 4.344373 4.693056 6.046168 6.916021 28 H 3.345914 3.832267 3.697145 4.798046 5.802852 29 H 4.276117 5.175933 5.199255 6.408361 7.424279 30 O 4.860638 4.691223 3.776363 4.366719 5.693875 31 H 5.735393 5.420608 4.397458 4.741826 6.055999 32 O 6.196863 6.531878 5.926681 6.748741 8.027806 33 H 6.975773 7.375754 6.760390 7.587350 8.899806 34 O 6.258399 6.398523 5.520292 6.207403 7.623117 11 12 13 14 15 11 N 0.000000 12 C 1.366101 0.000000 13 O 2.300814 1.227007 0.000000 14 N 2.291665 3.559186 4.591275 0.000000 15 H 3.190126 4.371173 5.469266 1.009394 0.000000 16 H 2.429314 3.792833 4.638415 1.011477 1.722987 17 H 3.404755 3.886064 5.109820 2.701584 2.496233 18 H 3.856960 3.392463 4.355701 4.563178 4.744981 19 C 4.417467 3.163749 3.029243 6.307719 6.978636 20 C 5.839589 4.568797 4.419086 7.644966 8.228281 21 O 6.494886 5.144300 4.739364 8.474714 9.096517 22 H 6.599792 5.242806 4.637656 8.691744 9.393273 23 H 6.561819 5.349845 5.197665 8.285742 8.867250 24 H 4.320617 3.276291 3.387693 5.971330 6.615450 25 H 4.434927 3.163227 2.628171 6.516217 7.295631 26 H 3.897799 2.606195 2.458731 5.889476 6.514096 27 H 6.720295 5.543068 5.652865 8.256898 8.639493 28 H 5.920045 5.067729 5.545582 6.987921 7.313256 29 H 7.437756 6.424931 6.702586 8.662982 8.985653 30 O 6.350514 5.965513 6.843401 6.580088 6.549336 31 H 6.842552 6.613100 7.553860 6.779327 6.643404 32 O 8.499165 7.864156 8.511418 9.004569 9.033348 33 H 9.388902 8.737205 9.372319 9.869713 9.856153 34 O 8.289594 7.800605 8.619572 8.518671 8.344177 16 17 18 19 20 16 H 0.000000 17 H 3.691094 0.000000 18 H 5.393129 2.517656 0.000000 19 C 6.755302 5.527061 3.612277 0.000000 20 C 8.160675 6.489382 4.212709 1.533210 0.000000 21 O 8.893956 7.485737 5.192825 2.458903 1.421183 22 H 9.024489 7.967362 5.814145 2.622810 1.952186 23 H 8.824676 7.084672 4.871126 2.203270 1.101079 24 H 6.487538 5.127082 3.434183 1.096707 2.175293 25 H 6.812159 6.167208 4.499949 1.091082 2.216984 26 H 6.239658 5.269984 3.468532 2.177466 2.858167 27 H 8.888851 6.582722 4.069730 3.275779 2.171177 28 H 7.763540 5.139238 3.048784 3.029356 2.786182 29 H 9.415992 6.745545 4.444815 3.844134 2.827738 30 O 7.532424 4.132929 2.907350 5.127175 5.176914 31 H 7.760206 4.318895 3.623960 5.976910 6.091508 32 O 9.926051 6.615468 4.984247 6.089887 5.525949 33 H 10.802750 7.408257 5.773223 6.903778 6.208000 34 O 9.474909 5.868146 4.457070 6.768997 6.349630 21 22 23 24 25 21 O 0.000000 22 H 0.970220 0.000000 23 H 2.086940 2.376980 0.000000 24 H 3.383052 3.535506 2.432256 0.000000 25 H 2.676102 2.445316 2.756168 1.774006 0.000000 26 H 2.943404 3.268755 3.915965 3.047554 2.410033 27 H 2.388121 3.350569 2.785035 3.848778 4.114908 28 H 4.122285 4.733126 2.744913 2.573652 4.066024 29 H 3.812641 4.525050 2.519790 3.748997 4.797691 30 O 6.418349 7.114655 5.288884 4.566422 6.163272 31 H 7.362450 8.034815 6.140155 5.325242 6.981945 32 O 6.642989 7.377829 5.272108 5.633018 7.131081 33 H 7.218187 7.987758 5.938554 6.517412 7.946853 34 O 7.260799 8.141413 6.534927 6.539045 7.857974 26 27 28 29 30 26 H 0.000000 27 H 3.416730 0.000000 28 H 4.356001 3.068948 0.000000 29 H 5.060298 2.489201 1.784716 0.000000 30 O 5.862801 4.808903 2.550999 3.682799 0.000000 31 H 6.747140 5.769573 3.397870 4.494394 0.971358 32 O 7.139551 4.881674 3.084652 2.937431 2.501055 33 H 7.866487 5.335765 3.952624 3.483034 3.315427 34 O 7.034991 5.045255 4.208990 4.312812 2.657673 31 32 33 34 31 H 0.000000 32 O 2.750443 0.000000 33 H 3.469504 0.971739 0.000000 34 O 2.896764 2.607498 2.632860 0.000000 Stoichiometry C9H14N3O7P Framework group C1[X(C9H14N3O7P)] Deg. of freedom 96 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 3.360887 -1.251192 -0.077448 2 8 0 2.673746 0.105916 -0.550333 3 6 0 2.088040 1.042601 0.375959 4 6 0 1.099294 1.904556 -0.397520 5 8 0 0.081677 1.082100 -0.984799 6 6 0 -1.193155 1.394264 -0.452705 7 7 0 -1.947637 0.143220 -0.254557 8 6 0 -1.374218 -1.081899 -0.360900 9 6 0 -2.121449 -2.209530 -0.197554 10 6 0 -3.516640 -2.021739 0.062771 11 7 0 -4.090036 -0.835377 0.164192 12 6 0 -3.345180 0.302043 0.031159 13 8 0 -3.779623 1.444285 0.141116 14 7 0 -4.320184 -3.113616 0.255757 15 1 0 -4.021579 -4.014863 -0.086975 16 1 0 -5.315027 -2.931000 0.260759 17 1 0 -1.672259 -3.192176 -0.274222 18 1 0 -0.314872 -1.094277 -0.582300 19 6 0 -0.923229 2.168740 0.842889 20 6 0 0.370718 2.917930 0.503552 21 8 0 0.141311 4.070521 -0.295614 22 1 0 -0.443899 4.665691 0.198986 23 1 0 0.959246 3.169118 1.399607 24 1 0 -0.754652 1.464009 1.666117 25 1 0 -1.759034 2.816832 1.110970 26 1 0 -1.767652 2.002423 -1.157272 27 1 0 1.621797 2.430917 -1.202798 28 1 0 1.584959 0.504997 1.186327 29 1 0 2.887116 1.662137 0.798219 30 8 0 2.137661 -1.942919 0.728262 31 1 0 2.396384 -2.793873 1.118745 32 8 0 4.351261 -0.859410 1.154004 33 1 0 5.273778 -0.874158 0.849007 34 8 0 4.008005 -2.014153 -1.158524 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4148756 0.1987902 0.1426388 Standard basis: 6-31G(d) (6D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 332 symmetry adapted basis functions of A symmetry. 332 basis functions, 640 primitive gaussians, 332 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1845.8929672762 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 332 RedAO= T EigKep= 1.17D-03 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-13362/484748/Gau-9705.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000471 -0.000524 0.000698 Ang= 0.11 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) = -1383.63501026 A.U. after 11 cycles NFock= 11 Conv=0.49D-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 0.001835164 -0.001021220 -0.002203250 2 8 -0.000533647 -0.000104030 0.000965287 3 6 0.000022716 0.000046824 0.000287695 4 6 0.000803048 0.000607915 0.000172391 5 8 -0.001897329 0.000773583 -0.000694720 6 6 0.001160874 -0.001146301 -0.000540419 7 7 -0.000362429 0.001066341 0.000928754 8 6 0.000161891 -0.000541911 -0.000247107 9 6 -0.000285669 0.000478339 0.000032592 10 6 0.000353076 -0.001870383 -0.000321335 11 7 -0.000267049 0.000302522 0.000170387 12 6 0.000493542 -0.000597777 -0.000609068 13 8 -0.000189260 -0.000094406 0.000288021 14 7 0.000067902 0.001488500 0.000313334 15 1 0.000114383 -0.000033101 0.000398978 16 1 -0.000211098 0.000157542 -0.000203873 17 1 0.000013256 -0.000049386 -0.000035874 18 1 -0.000019309 0.000213359 -0.000158253 19 6 0.000465554 0.000798636 0.000461658 20 6 -0.000317945 -0.001243834 -0.001205075 21 8 0.000434931 0.000651504 0.000813008 22 1 -0.000072672 -0.000234898 0.000206271 23 1 0.000010406 -0.000037185 0.000281226 24 1 0.000195242 -0.000097991 0.000302664 25 1 0.000327548 0.000060645 0.000089009 26 1 -0.000160242 -0.000124256 -0.000203716 27 1 -0.000229342 -0.000285154 -0.000216817 28 1 -0.000401270 0.000009606 -0.000222891 29 1 0.000127177 -0.000046674 0.000155058 30 8 -0.000820243 0.000088929 0.000832294 31 1 -0.000121536 0.000378337 0.000007525 32 8 -0.000200996 0.000239974 0.000192271 33 1 -0.000329516 0.000036769 -0.000017106 34 8 -0.000167156 0.000129180 -0.000018919 ------------------------------------------------------------------- Cartesian Forces: Max 0.002203250 RMS 0.000610353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001689430 RMS 0.000332789 Search for a local minimum. Step number 45 out of a maximum of 192 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 23 30 31 33 34 35 36 37 38 39 32 40 41 42 43 44 45 DE= -3.69D-05 DEPred=-9.55D-05 R= 3.86D-01 Trust test= 3.86D-01 RLast= 2.22D-01 DXMaxT set to 5.00D-02 ITU= 0 -1 1 -1 0 -1 -1 0 0 -1 1 1 -1 1 -1 1 1 1 1 -1 ITU= 1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 1 1 1 0 Eigenvalues --- 0.00011 0.00050 0.00298 0.00348 0.00445 Eigenvalues --- 0.00563 0.00787 0.01216 0.01425 0.01524 Eigenvalues --- 0.01644 0.01763 0.02019 0.02164 0.02299 Eigenvalues --- 0.02511 0.02577 0.02988 0.03167 0.03676 Eigenvalues --- 0.04465 0.05303 0.05436 0.05641 0.05851 Eigenvalues --- 0.05977 0.06153 0.06668 0.06794 0.06985 Eigenvalues --- 0.07530 0.07708 0.08239 0.09276 0.11217 Eigenvalues --- 0.12252 0.12671 0.13642 0.13843 0.14339 Eigenvalues --- 0.15561 0.15775 0.15942 0.16009 0.16086 Eigenvalues --- 0.16141 0.16414 0.17246 0.17466 0.18663 Eigenvalues --- 0.19184 0.21772 0.22058 0.22512 0.22944 Eigenvalues --- 0.24636 0.24898 0.25123 0.25310 0.27020 Eigenvalues --- 0.27833 0.29094 0.30288 0.31431 0.31858 Eigenvalues --- 0.34069 0.34076 0.34113 0.34195 0.34324 Eigenvalues --- 0.34388 0.34582 0.35126 0.35783 0.36695 Eigenvalues --- 0.37348 0.39605 0.41304 0.42102 0.42783 Eigenvalues --- 0.43633 0.45224 0.45272 0.45724 0.46316 Eigenvalues --- 0.47734 0.47946 0.48768 0.51186 0.52062 Eigenvalues --- 0.52982 0.54653 0.57216 0.62929 0.75453 Eigenvalues --- 0.90193 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 RFO step: Lambda=-1.24148779D-04. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 8 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.44105 0.36346 0.00001 0.00000 0.19548 En-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.01728656 RMS(Int)= 0.00012706 Iteration 2 RMS(Cart)= 0.00017733 RMS(Int)= 0.00005834 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005834 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01026 0.00121 0.00475 0.00000 0.00475 3.01501 R2 3.06109 -0.00090 -0.00311 0.00000 -0.00311 3.05797 R3 3.07672 -0.00027 -0.00050 0.00000 -0.00050 3.07622 R4 2.78348 0.00017 0.00035 0.00000 0.00035 2.78383 R5 2.72438 0.00041 0.00158 0.00000 0.00158 2.72596 R6 2.87763 -0.00017 0.00041 0.00000 0.00041 2.87804 R7 2.06906 -0.00019 -0.00045 0.00000 -0.00045 2.06861 R8 2.07065 -0.00000 0.00012 0.00000 0.00012 2.07077 R9 2.71021 0.00007 0.00054 0.00000 0.00055 2.71076 R10 2.90900 0.00064 -0.00048 0.00000 -0.00050 2.90850 R11 2.06883 -0.00012 -0.00030 0.00000 -0.00030 2.06853 R12 2.67633 0.00137 0.00297 0.00000 0.00299 2.67931 R13 2.78606 -0.00070 -0.00117 0.00000 -0.00117 2.78489 R14 2.89766 0.00055 0.00228 0.00000 0.00228 2.89994 R15 2.06691 -0.00011 -0.00017 0.00000 -0.00017 2.06675 R16 2.56407 0.00030 0.00009 0.00000 0.00009 2.56416 R17 2.71226 0.00036 0.00173 0.00000 0.00173 2.71399 R18 2.57488 -0.00023 -0.00007 0.00000 -0.00007 2.57481 R19 2.04526 0.00026 0.00073 0.00000 0.00073 2.04599 R20 2.70541 0.00027 0.00007 0.00000 0.00007 2.70548 R21 2.04688 0.00004 0.00011 0.00000 0.00011 2.04699 R22 2.49739 -0.00014 -0.00039 0.00000 -0.00039 2.49700 R23 2.58770 -0.00169 -0.00019 0.00000 -0.00019 2.58751 R24 2.58156 -0.00033 -0.00083 0.00000 -0.00083 2.58072 R25 2.31871 0.00016 -0.00011 0.00000 -0.00011 2.31859 R26 1.90748 -0.00036 0.00030 0.00000 0.00030 1.90778 R27 1.91141 -0.00029 0.00027 0.00000 0.00027 1.91168 R28 2.89735 -0.00052 -0.00132 0.00000 -0.00133 2.89601 R29 2.07248 -0.00012 -0.00044 0.00000 -0.00044 2.07204 R30 2.06185 0.00022 0.00040 0.00000 0.00040 2.06225 R31 2.68565 0.00095 0.00229 0.00000 0.00229 2.68794 R32 2.08074 -0.00012 -0.00015 0.00000 -0.00015 2.08059 R33 1.83345 0.00012 -0.00002 0.00000 -0.00002 1.83343 R34 1.83560 -0.00013 0.00019 0.00000 0.00019 1.83579 R35 1.83632 0.00018 0.00028 0.00000 0.00028 1.83660 A1 1.75760 -0.00075 0.00010 0.00000 0.00010 1.75770 A2 1.85659 -0.00003 0.00048 0.00000 0.00048 1.85707 A3 1.99645 0.00010 -0.00115 0.00000 -0.00114 1.99531 A4 1.75778 0.00130 0.00343 0.00000 0.00343 1.76120 A5 2.06648 -0.00009 0.00022 0.00000 0.00022 2.06670 A6 1.99603 -0.00044 -0.00237 0.00000 -0.00237 1.99366 A7 2.13890 -0.00082 -0.00381 0.00000 -0.00381 2.13509 A8 1.88095 0.00040 0.00260 0.00000 0.00260 1.88355 A9 1.92111 -0.00047 -0.00238 0.00000 -0.00238 1.91873 A10 1.89513 0.00011 0.00054 0.00000 0.00053 1.89567 A11 1.93428 0.00001 0.00152 0.00000 0.00152 1.93580 A12 1.92752 -0.00011 -0.00201 0.00000 -0.00201 1.92551 A13 1.90442 0.00007 -0.00029 0.00000 -0.00029 1.90414 A14 1.92208 -0.00047 0.00176 0.00000 0.00173 1.92381 A15 1.96342 0.00035 0.00086 0.00000 0.00081 1.96423 A16 1.91333 -0.00004 -0.00134 0.00000 -0.00132 1.91201 A17 1.85603 0.00019 0.00059 0.00000 0.00069 1.85673 A18 1.88931 -0.00007 -0.00389 0.00000 -0.00392 1.88539 A19 1.91765 0.00003 0.00189 0.00000 0.00188 1.91953 A20 1.93740 -0.00058 0.00044 0.00000 0.00074 1.93814 A21 1.90087 -0.00009 0.00072 0.00000 0.00066 1.90153 A22 1.84452 0.00031 0.00405 0.00000 0.00420 1.84872 A23 1.93193 -0.00028 -0.00447 0.00000 -0.00450 1.92743 A24 1.98790 0.00013 0.00062 0.00000 0.00056 1.98846 A25 1.86460 -0.00012 -0.00232 0.00000 -0.00229 1.86232 A26 1.93467 0.00003 0.00119 0.00000 0.00116 1.93584 A27 2.14049 -0.00014 0.00020 0.00000 0.00020 2.14069 A28 2.01657 0.00041 0.00073 0.00000 0.00073 2.01730 A29 2.12589 -0.00027 -0.00101 0.00000 -0.00101 2.12488 A30 2.10143 0.00007 0.00042 0.00000 0.00042 2.10185 A31 2.02640 -0.00003 0.00016 0.00000 0.00016 2.02656 A32 2.15535 -0.00004 -0.00058 0.00000 -0.00058 2.15477 A33 2.03497 0.00003 0.00019 0.00000 0.00019 2.03516 A34 2.11165 0.00003 0.00044 0.00000 0.00044 2.11209 A35 2.13650 -0.00006 -0.00061 0.00000 -0.00061 2.13590 A36 2.15860 -0.00005 -0.00029 0.00000 -0.00029 2.15832 A37 2.08622 -0.00002 0.00004 0.00000 0.00004 2.08626 A38 2.03798 0.00007 0.00022 0.00000 0.00022 2.03821 A39 2.09831 0.00009 0.00046 0.00000 0.00046 2.09877 A40 2.04672 0.00012 0.00021 0.00000 0.00022 2.04694 A41 2.05512 0.00006 -0.00049 0.00000 -0.00049 2.05463 A42 2.18133 -0.00018 0.00028 0.00000 0.00028 2.18161 A43 2.08345 0.00005 -0.00726 0.00000 -0.00694 2.07651 A44 2.01961 -0.00002 -0.00715 0.00000 -0.00682 2.01278 A45 2.04187 -0.00013 -0.00939 0.00000 -0.00899 2.03287 A46 1.78070 -0.00016 0.00374 0.00000 0.00389 1.78459 A47 1.91424 -0.00005 0.00251 0.00000 0.00250 1.91675 A48 1.95278 0.00033 -0.00122 0.00000 -0.00128 1.95150 A49 1.92880 0.00006 0.00325 0.00000 0.00323 1.93203 A50 1.99393 -0.00001 -0.00391 0.00000 -0.00396 1.98998 A51 1.89126 -0.00017 -0.00371 0.00000 -0.00368 1.88757 A52 1.77962 0.00041 0.00338 0.00000 0.00346 1.78308 A53 1.85577 0.00011 0.00236 0.00000 0.00235 1.85812 A54 1.95364 0.00004 0.00001 0.00000 -0.00003 1.95361 A55 1.96548 -0.00013 0.00024 0.00000 0.00023 1.96572 A56 1.96324 -0.00025 -0.00262 0.00000 -0.00265 1.96059 A57 1.93787 -0.00011 -0.00260 0.00000 -0.00258 1.93529 A58 1.88410 0.00017 -0.00036 0.00000 -0.00036 1.88374 A59 1.95294 -0.00068 -0.00083 0.00000 -0.00083 1.95212 A60 1.91392 -0.00051 -0.00577 0.00000 -0.00577 1.90815 D1 0.99808 0.00062 -0.00128 0.00000 -0.00129 0.99680 D2 -0.82820 -0.00051 -0.00515 0.00000 -0.00514 -0.83335 D3 -3.04916 0.00002 -0.00162 0.00000 -0.00161 -3.05078 D4 -3.11151 -0.00017 -0.00521 0.00000 -0.00521 -3.11672 D5 -1.20678 -0.00006 -0.00377 0.00000 -0.00377 -1.21055 D6 0.98224 0.00035 -0.00395 0.00000 -0.00395 0.97829 D7 -1.83325 -0.00005 0.01156 0.00000 0.01157 -1.82169 D8 2.62377 0.00030 0.01012 0.00000 0.01012 2.63389 D9 0.38796 -0.00026 0.00877 0.00000 0.00877 0.39673 D10 -2.77336 0.00025 -0.02503 0.00000 -0.02503 -2.79839 D11 -0.66203 0.00022 -0.02298 0.00000 -0.02298 -0.68501 D12 1.42163 0.00009 -0.02441 0.00000 -0.02441 1.39721 D13 1.04024 -0.00038 0.00036 0.00000 0.00032 1.04056 D14 3.10729 -0.00023 0.00284 0.00000 0.00288 3.11016 D15 -1.03667 0.00002 0.00489 0.00000 0.00489 -1.03178 D16 -1.06283 -0.00006 0.00072 0.00000 0.00068 -1.06215 D17 1.00422 0.00010 0.00320 0.00000 0.00324 1.00746 D18 -3.13974 0.00034 0.00525 0.00000 0.00525 -3.13449 D19 3.10778 -0.00008 0.00141 0.00000 0.00138 3.10916 D20 -1.10835 0.00007 0.00390 0.00000 0.00393 -1.10442 D21 1.03087 0.00032 0.00594 0.00000 0.00595 1.03682 D22 2.03834 0.00028 -0.01523 0.00000 -0.01522 2.02312 D23 -0.09356 0.00001 -0.01767 0.00000 -0.01764 -0.11119 D24 -2.15332 -0.00009 -0.01821 0.00000 -0.01821 -2.17152 D25 -1.65903 0.00025 -0.00161 0.00000 -0.00159 -1.66063 D26 2.56219 0.00018 -0.00435 0.00000 -0.00435 2.55784 D27 0.44323 0.00022 -0.00270 0.00000 -0.00270 0.44053 D28 0.44644 0.00001 0.00146 0.00000 0.00147 0.44791 D29 -1.61553 -0.00007 -0.00128 0.00000 -0.00129 -1.61682 D30 2.54869 -0.00002 0.00037 0.00000 0.00037 2.54906 D31 2.48736 0.00004 -0.00184 0.00000 -0.00182 2.48555 D32 0.42540 -0.00003 -0.00458 0.00000 -0.00457 0.42083 D33 -1.69356 0.00001 -0.00294 0.00000 -0.00292 -1.69648 D34 -2.44696 -0.00010 0.02352 0.00000 0.02351 -2.42344 D35 -0.30456 0.00019 0.02707 0.00000 0.02704 -0.27752 D36 1.79122 0.00026 0.02847 0.00000 0.02849 1.81972 D37 0.18038 0.00041 -0.00169 0.00000 -0.00163 0.17875 D38 -2.93791 0.00040 0.00164 0.00000 0.00169 -2.93622 D39 -1.87331 -0.00000 -0.00767 0.00000 -0.00772 -1.88103 D40 1.29158 -0.00002 -0.00434 0.00000 -0.00439 1.28719 D41 2.26772 -0.00004 -0.00790 0.00000 -0.00791 2.25981 D42 -0.85057 -0.00005 -0.00458 0.00000 -0.00458 -0.85515 D43 0.57259 -0.00021 -0.02498 0.00000 -0.02496 0.54763 D44 -1.47246 -0.00018 -0.03174 0.00000 -0.03174 -1.50419 D45 2.71149 -0.00015 -0.02798 0.00000 -0.02795 2.68353 D46 2.65849 -0.00004 -0.02101 0.00000 -0.02100 2.63749 D47 0.61344 -0.00000 -0.02776 0.00000 -0.02777 0.58566 D48 -1.48580 0.00003 -0.02400 0.00000 -0.02399 -1.50979 D49 -1.52139 -0.00008 -0.02271 0.00000 -0.02272 -1.54411 D50 2.71675 -0.00005 -0.02947 0.00000 -0.02949 2.68725 D51 0.61750 -0.00001 -0.02570 0.00000 -0.02571 0.59179 D52 -3.11619 0.00005 0.00253 0.00000 0.00253 -3.11365 D53 0.02090 0.00004 0.00299 0.00000 0.00299 0.02388 D54 0.00067 0.00008 -0.00097 0.00000 -0.00097 -0.00030 D55 3.13775 0.00007 -0.00052 0.00000 -0.00052 3.13723 D56 3.09372 -0.00011 -0.00257 0.00000 -0.00257 3.09115 D57 -0.05141 0.00020 0.00081 0.00000 0.00081 -0.05060 D58 -0.02478 -0.00013 0.00070 0.00000 0.00070 -0.02408 D59 3.11327 0.00019 0.00409 0.00000 0.00409 3.11735 D60 0.01822 -0.00003 -0.00049 0.00000 -0.00049 0.01774 D61 -3.13481 -0.00001 0.00256 0.00000 0.00256 -3.13225 D62 -3.11851 -0.00002 -0.00098 0.00000 -0.00098 -3.11949 D63 0.01164 -0.00000 0.00207 0.00000 0.00207 0.01371 D64 -0.01433 0.00003 0.00241 0.00000 0.00241 -0.01192 D65 -3.12536 -0.00004 0.00326 0.00000 0.00326 -3.12210 D66 3.13889 0.00001 -0.00069 0.00000 -0.00069 3.13819 D67 0.02785 -0.00006 0.00016 0.00000 0.00016 0.02801 D68 -0.01013 -0.00009 -0.00275 0.00000 -0.00275 -0.01287 D69 3.10169 -0.00001 -0.00358 0.00000 -0.00358 3.09811 D70 -0.36264 -0.00009 -0.03044 0.00000 -0.03054 -0.39318 D71 -2.94772 0.00014 0.01200 0.00000 0.01210 -2.93561 D72 2.80743 -0.00016 -0.02964 0.00000 -0.02973 2.77769 D73 0.22236 0.00007 0.01281 0.00000 0.01290 0.23526 D74 0.02872 0.00013 0.00114 0.00000 0.00114 0.02987 D75 -3.10904 -0.00021 -0.00251 0.00000 -0.00251 -3.11156 D76 -0.60504 0.00021 0.01385 0.00000 0.01381 -0.59122 D77 1.37682 0.00051 0.01855 0.00000 0.01854 1.39536 D78 -2.70057 0.00004 0.01308 0.00000 0.01306 -2.68751 D79 1.42951 0.00010 0.02015 0.00000 0.02014 1.44965 D80 -2.87182 0.00039 0.02485 0.00000 0.02487 -2.84695 D81 -0.66603 -0.00007 0.01939 0.00000 0.01939 -0.64664 D82 -2.71560 -0.00008 0.01492 0.00000 0.01489 -2.70071 D83 -0.73374 0.00021 0.01962 0.00000 0.01962 -0.71412 D84 1.47205 -0.00025 0.01415 0.00000 0.01413 1.48619 D85 2.97999 -0.00002 0.00063 0.00000 0.00067 2.98067 D86 1.04517 -0.00050 -0.00481 0.00000 -0.00485 1.04032 D87 -1.17418 0.00003 0.00062 0.00000 0.00062 -1.17356 Item Value Threshold Converged? Maximum Force 0.001689 0.000450 NO RMS Force 0.000333 0.000300 NO Maximum Displacement 0.068863 0.001800 NO RMS Displacement 0.017275 0.001200 NO Predicted change in Energy=-4.254371D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.143804 0.080536 -0.043104 2 8 0 0.149145 0.293986 1.538021 3 6 0 1.367528 0.310959 2.310101 4 6 0 1.004605 0.040349 3.764256 5 8 0 0.359464 -1.235130 3.885294 6 6 0 1.137226 -2.127090 4.666151 7 7 0 1.101456 -3.462924 4.044818 8 6 0 0.586442 -3.681835 2.808696 9 6 0 0.546785 -4.941492 2.290834 10 6 0 1.049055 -5.992859 3.122732 11 7 0 1.547025 -5.796442 4.330798 12 6 0 1.618976 -4.534770 4.848520 13 8 0 2.091021 -4.249755 5.944576 14 7 0 1.058957 -7.278958 2.652943 15 1 0 0.426648 -7.532334 1.907834 16 1 0 1.247858 -7.991320 3.345928 17 1 0 0.145635 -5.125917 1.301676 18 1 0 0.218090 -2.809052 2.284498 19 6 0 2.540827 -1.510743 4.736630 20 6 0 2.239715 -0.009132 4.681273 21 8 0 1.829216 0.513418 5.938908 22 1 0 2.545024 0.357735 6.575057 23 1 0 3.080352 0.571281 4.270604 24 1 0 3.127320 -1.820813 3.863624 25 1 0 3.076434 -1.823546 5.634519 26 1 0 0.707037 -2.233848 5.665984 27 1 0 0.307586 0.807271 4.116651 28 1 0 2.059458 -0.448464 1.932226 29 1 0 1.830690 1.299109 2.210966 30 8 0 0.909267 -1.340603 -0.157258 31 1 0 1.016221 -1.620424 -1.081376 32 8 0 1.271648 1.087316 -0.646680 33 1 0 0.833758 1.850068 -1.060237 34 8 0 -1.183065 0.214284 -0.668937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.595477 0.000000 3 C 2.662362 1.442516 0.000000 4 C 3.903663 2.398387 1.522994 0.000000 5 O 4.148469 2.809291 2.426483 1.434470 0.000000 6 C 5.295053 4.077145 3.398249 2.351340 1.417831 7 N 5.494025 4.615766 4.161998 3.515824 2.353522 8 C 4.741743 4.196784 4.098914 3.865568 2.682713 9 C 5.552515 5.304251 5.316224 5.215296 4.039123 10 C 6.908554 6.545652 6.363954 6.067382 4.867548 11 N 7.459150 6.844486 6.435510 5.889255 4.734379 12 C 6.885141 6.036281 5.476120 4.741814 3.660847 13 O 7.641687 6.620739 5.876476 4.933467 4.040656 14 N 7.891028 7.708456 7.603920 7.403393 6.207725 15 H 7.863965 7.839965 7.909761 7.818303 6.600730 16 H 8.823794 8.551140 8.367503 8.046234 6.835662 17 H 5.377321 5.425055 5.663000 5.787265 4.675364 18 H 3.711195 3.192308 3.325107 3.305658 2.249392 19 C 5.578866 4.382726 3.253194 2.389849 2.357771 20 C 5.169199 3.787135 2.546689 1.539112 2.381596 21 O 6.229966 4.715781 3.663658 2.373371 3.071632 22 H 7.045761 5.578174 4.424764 3.220905 3.814278 23 H 5.241395 4.016949 2.616315 2.201591 3.288589 24 H 5.270580 4.330165 3.170923 2.824839 2.829226 25 H 6.667927 5.462074 4.304443 3.356258 3.284502 26 H 6.186056 4.872501 4.263126 2.979445 2.071015 27 H 4.225936 2.633989 2.152540 1.094617 2.056117 28 H 2.802053 2.087085 1.094659 2.169790 2.706159 29 H 3.067791 2.071405 1.095804 2.163238 3.374944 30 O 1.618209 2.474598 3.004250 4.158652 4.081131 31 H 2.175404 3.358278 3.918644 5.122348 5.024699 32 O 1.627865 2.581144 3.058509 4.541344 5.173453 33 H 2.154493 3.105001 3.743386 5.155579 5.848220 34 O 1.473138 2.579108 3.922950 4.946650 5.022073 6 7 8 9 10 6 C 0.000000 7 N 1.473698 0.000000 8 C 2.484097 1.356894 0.000000 9 C 3.729827 2.360145 1.362530 0.000000 10 C 4.163422 2.693243 2.377700 1.431678 0.000000 11 N 3.707363 2.392828 2.776883 2.427524 1.321355 12 C 2.462166 1.436182 2.440186 2.802994 2.330059 13 O 2.655146 2.281978 3.524207 4.026536 3.476623 14 N 5.531806 4.062172 3.631367 2.420163 1.369252 15 H 6.109819 4.645661 3.957705 2.621752 2.057511 16 H 6.012023 4.584349 4.392920 3.302450 2.020690 17 H 4.614749 3.347233 2.133258 1.083221 2.209978 18 H 2.642376 2.075237 1.082689 2.157633 3.395550 19 C 1.534583 2.522182 3.500028 4.661348 4.991935 20 C 2.387773 3.691800 4.441690 5.736584 6.296960 21 O 3.011818 4.464135 5.379858 6.686488 7.132400 22 H 3.435138 4.804522 5.860004 7.101362 7.381498 23 H 3.348642 4.499091 5.142544 6.381937 6.966470 24 H 2.167563 2.614093 3.321497 4.344131 4.719542 25 H 2.188699 3.019147 4.199831 5.225031 5.272809 26 H 1.093675 2.072287 3.205512 4.329971 4.551402 27 H 3.098505 4.343956 4.684078 6.036481 6.912266 28 H 3.338060 3.803654 3.659599 4.754376 5.760081 29 H 4.271728 5.154779 5.168678 6.371804 7.390200 30 O 4.892423 4.711541 3.792422 4.369319 5.693975 31 H 5.771085 5.447930 4.423436 4.756224 6.065789 32 O 6.211010 6.537874 5.929075 6.745439 8.024144 33 H 6.978638 7.373000 6.755128 7.578741 8.891292 34 O 6.271280 6.400030 5.514058 6.191499 7.608399 11 12 13 14 15 11 N 0.000000 12 C 1.365660 0.000000 13 O 2.300532 1.226947 0.000000 14 N 2.291563 3.558756 4.590868 0.000000 15 H 3.184230 4.365165 5.462668 1.009555 0.000000 16 H 2.424244 3.787248 4.632839 1.011618 1.718479 17 H 3.404274 3.885909 5.109668 2.701049 2.497447 18 H 3.857189 3.393345 4.356566 4.563208 4.742864 19 C 4.418094 3.163395 3.027152 6.309516 6.980788 20 C 5.839145 4.571071 4.427294 7.639286 8.220569 21 O 6.517667 5.168883 4.770366 8.491878 9.107737 22 H 6.626205 5.270209 4.672536 8.712661 9.408702 23 H 6.550009 5.342412 5.198399 8.266143 8.848356 24 H 4.303628 3.257405 3.362148 5.961143 6.613639 25 H 4.452268 3.176904 2.636981 6.536171 7.314357 26 H 3.896200 2.606553 2.461078 5.886883 6.502019 27 H 6.722432 5.549124 5.665286 8.251915 8.627981 28 H 5.883588 5.039514 5.527185 6.940900 7.269655 29 H 7.410870 6.405908 6.693094 8.624045 8.947491 30 O 6.356405 5.980318 6.862367 6.571431 6.544850 31 H 6.856568 6.634787 7.578429 6.779822 6.650839 32 O 8.499250 7.869289 8.520584 8.995960 9.029836 33 H 9.383023 8.734766 9.373151 9.857867 9.849094 34 O 8.281279 7.800467 8.624723 8.497661 8.321119 16 17 18 19 20 16 H 0.000000 17 H 3.688414 0.000000 18 H 5.389152 2.517747 0.000000 19 C 6.753051 5.532209 3.618517 0.000000 20 C 8.153665 6.479841 4.203695 1.532504 0.000000 21 O 8.910224 7.492694 5.195118 2.459490 1.422397 22 H 9.045255 7.977221 5.818252 2.621267 1.953003 23 H 8.805180 7.062943 4.854257 2.200703 1.100999 24 H 6.471132 5.135926 3.454544 1.096475 2.176828 25 H 6.828088 6.186176 4.512648 1.091295 2.213792 26 H 6.230861 5.265588 3.464733 2.179304 2.875434 27 H 8.882192 6.569097 4.054946 3.277946 2.172196 28 H 7.716990 5.093023 3.014483 3.037242 2.789761 29 H 9.377628 6.704265 4.413941 3.844287 2.825103 30 O 7.524559 4.127981 2.931935 5.161499 5.191752 31 H 7.761637 4.327279 3.657727 6.015451 6.107481 32 O 9.917819 6.608197 4.988334 6.110708 5.525073 33 H 10.790676 7.397061 5.768336 6.914680 6.196634 34 O 9.453067 5.845212 4.452705 6.786991 6.355319 21 22 23 24 25 21 O 0.000000 22 H 0.970208 0.000000 23 H 2.086127 2.375433 0.000000 24 H 3.382382 3.526614 2.426922 0.000000 25 H 2.666384 2.434131 2.755989 1.771628 0.000000 26 H 2.980142 3.304681 3.930453 3.045795 2.404866 27 H 2.392139 3.354395 2.787046 3.862868 4.109944 28 H 4.126952 4.737258 2.747748 2.598840 4.078243 29 H 3.809837 4.521255 2.516644 3.761175 4.798288 30 O 6.437930 7.133310 5.289128 4.617126 6.202784 31 H 7.382319 8.054274 6.140676 5.380513 7.027730 32 O 6.634019 7.369346 5.264730 5.678342 7.154288 33 H 7.194831 7.965751 5.924554 6.555928 7.958944 34 O 7.268214 8.148292 6.534772 6.577625 7.875890 26 27 28 29 30 26 H 0.000000 27 H 3.436335 0.000000 28 H 4.354032 3.068817 0.000000 29 H 5.067694 2.488651 1.784388 0.000000 30 O 5.894822 4.820963 2.546526 3.664094 0.000000 31 H 6.782238 5.780602 3.397592 4.475103 0.971460 32 O 7.155323 4.867973 3.103227 2.919508 2.503127 33 H 7.869973 5.307019 3.967420 3.463842 3.316844 34 O 7.049614 5.047329 4.209422 4.307367 2.656566 31 32 33 34 31 H 0.000000 32 O 2.754280 0.000000 33 H 3.475349 0.971888 0.000000 34 O 2.893635 2.605436 2.626115 0.000000 Stoichiometry C9H14N3O7P Framework group C1[X(C9H14N3O7P)] Deg. of freedom 96 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 3.362540 -1.248782 -0.074427 2 8 0 2.657132 0.100084 -0.552451 3 6 0 2.067201 1.033169 0.376089 4 6 0 1.088856 1.907979 -0.396606 5 8 0 0.069729 1.098662 -1.000004 6 6 0 -1.206100 1.400081 -0.459955 7 7 0 -1.948980 0.143566 -0.257256 8 6 0 -1.366964 -1.077112 -0.368440 9 6 0 -2.104474 -2.210835 -0.203394 10 6 0 -3.499750 -2.034734 0.064737 11 7 0 -4.082138 -0.853234 0.168951 12 6 0 -3.347523 0.290153 0.034649 13 8 0 -3.791371 1.428719 0.144491 14 7 0 -4.292739 -3.133137 0.263561 15 1 0 -3.995236 -4.024409 -0.105663 16 1 0 -5.288372 -2.954016 0.262068 17 1 0 -1.647882 -3.190008 -0.281564 18 1 0 -0.308191 -1.081401 -0.594706 19 6 0 -0.941659 2.182451 0.833456 20 6 0 0.361518 2.919748 0.506815 21 8 0 0.148597 4.084133 -0.281908 22 1 0 -0.435131 4.678839 0.214972 23 1 0 0.944734 3.158488 1.409622 24 1 0 -0.793908 1.484822 1.666367 25 1 0 -1.773790 2.841835 1.085838 26 1 0 -1.787997 1.998815 -1.166382 27 1 0 1.620477 2.434537 -1.195544 28 1 0 1.556619 0.489807 1.177552 29 1 0 2.864976 1.646235 0.810244 30 8 0 2.153047 -1.947395 0.742682 31 1 0 2.422635 -2.795256 1.132794 32 8 0 4.360975 -0.838531 1.144082 33 1 0 5.278091 -0.838705 0.822423 34 8 0 4.010049 -2.011124 -1.155956 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4130968 0.1991162 0.1426263 Standard basis: 6-31G(d) (6D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 332 symmetry adapted basis functions of A symmetry. 332 basis functions, 640 primitive gaussians, 332 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1845.2573776370 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 332 RedAO= T EigKep= 1.17D-03 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-13362/484748/Gau-9705.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000046 -0.000092 -0.001511 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) = -1383.63505396 A.U. after 11 cycles NFock= 11 Conv=0.41D-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 0.000761926 -0.000067141 -0.000742297 2 8 -0.000110322 -0.000428606 0.000200084 3 6 0.000053445 0.000318089 0.000049999 4 6 0.000039873 0.000297225 0.000039348 5 8 -0.000519509 0.000265459 -0.000298479 6 6 0.000264666 -0.000315116 -0.000180173 7 7 -0.000085759 0.000136646 0.000451944 8 6 0.000130998 -0.000216445 -0.000354000 9 6 -0.000137818 0.000253153 0.000006484 10 6 0.000250417 -0.000700843 -0.000142094 11 7 -0.000038404 0.000064121 0.000060844 12 6 0.000025106 0.000095983 -0.000375044 13 8 -0.000031466 -0.000017774 0.000184942 14 7 -0.000337383 0.000471181 0.000257633 15 1 0.000157056 0.000002441 -0.000000557 16 1 0.000038436 0.000011169 -0.000071521 17 1 0.000004893 0.000004943 0.000014082 18 1 0.000011448 0.000013002 0.000038048 19 6 0.000148230 0.000248601 0.000401072 20 6 -0.000024960 -0.000471847 -0.000555956 21 8 0.000117583 0.000303713 0.000065160 22 1 -0.000058892 -0.000231416 0.000116950 23 1 -0.000036163 0.000052935 0.000127667 24 1 -0.000019348 0.000051307 -0.000000447 25 1 0.000179440 -0.000064085 -0.000002220 26 1 0.000035420 0.000011354 -0.000056843 27 1 -0.000052011 -0.000062242 -0.000089133 28 1 -0.000165299 -0.000137563 -0.000091070 29 1 0.000130280 -0.000052376 0.000059057 30 8 -0.000301042 -0.000371074 0.000544936 31 1 -0.000085493 0.000268326 0.000085255 32 8 -0.000238740 0.000164920 0.000332066 33 1 -0.000030521 0.000104513 -0.000176746 34 8 -0.000076090 -0.000002552 0.000101010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000761926 RMS 0.000240281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000819922 RMS 0.000163863 Search for a local minimum. Step number 46 out of a maximum of 192 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 22 23 24 25 26 27 28 29 30 31 33 34 35 36 37 38 39 32 40 41 42 43 44 45 46 DE= -4.37D-05 DEPred=-4.25D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 8.4090D-02 3.9553D-01 Trust test= 1.03D+00 RLast= 1.32D-01 DXMaxT set to 8.41D-02 ITU= 1 0 -1 1 -1 0 -1 -1 0 0 -1 1 1 -1 1 -1 1 1 1 1 ITU= -1 1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00009 0.00056 0.00250 0.00295 0.00476 Eigenvalues --- 0.00542 0.00748 0.01221 0.01286 0.01537 Eigenvalues --- 0.01674 0.01788 0.02024 0.02151 0.02301 Eigenvalues --- 0.02516 0.02556 0.02990 0.03165 0.03669 Eigenvalues --- 0.04376 0.05267 0.05399 0.05632 0.05823 Eigenvalues --- 0.06059 0.06268 0.06546 0.06810 0.06960 Eigenvalues --- 0.07500 0.07622 0.08214 0.09217 0.11170 Eigenvalues --- 0.11865 0.12321 0.13362 0.13719 0.14319 Eigenvalues --- 0.15551 0.15781 0.15986 0.16001 0.16116 Eigenvalues --- 0.16178 0.16455 0.17310 0.17476 0.18892 Eigenvalues --- 0.19804 0.20509 0.21866 0.22480 0.22982 Eigenvalues --- 0.24597 0.24797 0.25105 0.25293 0.27590 Eigenvalues --- 0.28498 0.29214 0.30411 0.31832 0.33347 Eigenvalues --- 0.34071 0.34076 0.34196 0.34204 0.34378 Eigenvalues --- 0.34491 0.34797 0.35161 0.35775 0.36836 Eigenvalues --- 0.37675 0.40591 0.41429 0.42007 0.42753 Eigenvalues --- 0.43483 0.45222 0.45366 0.45756 0.46271 Eigenvalues --- 0.47450 0.47688 0.49128 0.51386 0.52204 Eigenvalues --- 0.52990 0.56676 0.62330 0.64572 0.75478 Eigenvalues --- 0.90796 Eigenvalue 1 is 9.37D-05 Eigenvector: D10 D12 D11 D24 D22 1 0.28819 0.28625 0.28030 0.24179 0.24069 D36 D23 D34 D35 D29 1 -0.23899 0.23873 -0.22879 -0.22626 -0.15433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 RFO step: Lambda=-4.45626605D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.10869 -0.50657 -0.34548 1.08666 0.07033 RFO-DIIS coefs: -0.39541 -0.01822 Iteration 1 RMS(Cart)= 0.02052177 RMS(Int)= 0.00010602 Iteration 2 RMS(Cart)= 0.00020294 RMS(Int)= 0.00005342 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01501 -0.00016 -0.00135 0.00087 -0.00048 3.01454 R2 3.05797 -0.00014 -0.00128 0.00094 -0.00034 3.05763 R3 3.07622 -0.00008 -0.00015 -0.00059 -0.00074 3.07548 R4 2.78383 0.00003 0.00003 0.00003 0.00006 2.78389 R5 2.72596 -0.00011 -0.00026 0.00016 -0.00009 2.72587 R6 2.87804 -0.00040 -0.00031 0.00030 -0.00002 2.87803 R7 2.06861 0.00002 0.00036 -0.00007 0.00029 2.06889 R8 2.07077 0.00000 -0.00015 0.00008 -0.00007 2.07070 R9 2.71076 -0.00007 -0.00076 0.00069 -0.00008 2.71067 R10 2.90850 0.00010 -0.00031 -0.00102 -0.00131 2.90719 R11 2.06853 -0.00004 -0.00040 0.00008 -0.00031 2.06821 R12 2.67931 0.00037 -0.00015 0.00029 0.00012 2.67943 R13 2.78489 -0.00013 0.00095 0.00013 0.00109 2.78597 R14 2.89994 0.00014 0.00094 0.00002 0.00096 2.90090 R15 2.06675 -0.00007 -0.00017 -0.00012 -0.00029 2.06645 R16 2.56416 0.00019 0.00013 0.00001 0.00014 2.56430 R17 2.71399 -0.00013 -0.00094 0.00006 -0.00088 2.71311 R18 2.57481 -0.00015 -0.00020 -0.00010 -0.00030 2.57451 R19 2.04599 -0.00001 0.00015 -0.00036 -0.00021 2.04577 R20 2.70548 0.00016 0.00117 -0.00038 0.00079 2.70627 R21 2.04699 -0.00002 0.00003 -0.00008 -0.00005 2.04694 R22 2.49700 0.00002 -0.00001 0.00008 0.00006 2.49706 R23 2.58751 -0.00052 -0.00221 0.00093 -0.00127 2.58624 R24 2.58072 0.00001 0.00014 0.00009 0.00023 2.58095 R25 2.31859 0.00015 0.00013 0.00011 0.00024 2.31883 R26 1.90778 -0.00010 -0.00079 0.00043 -0.00036 1.90743 R27 1.91168 -0.00005 -0.00056 0.00039 -0.00018 1.91150 R28 2.89601 -0.00016 -0.00058 0.00010 -0.00046 2.89556 R29 2.07204 -0.00002 -0.00011 0.00003 -0.00008 2.07196 R30 2.06225 0.00010 -0.00001 0.00006 0.00006 2.06231 R31 2.68794 0.00017 0.00025 -0.00004 0.00021 2.68815 R32 2.08059 -0.00005 -0.00008 0.00005 -0.00004 2.08055 R33 1.83343 0.00007 0.00016 -0.00010 0.00006 1.83349 R34 1.83579 -0.00017 -0.00052 0.00032 -0.00020 1.83559 R35 1.83660 0.00017 0.00014 -0.00001 0.00013 1.83673 A1 1.75770 -0.00071 -0.00585 0.00272 -0.00313 1.75457 A2 1.85707 -0.00008 -0.00242 0.00064 -0.00178 1.85529 A3 1.99531 0.00012 0.00211 -0.00072 0.00139 1.99669 A4 1.76120 0.00082 0.00491 -0.00069 0.00422 1.76543 A5 2.06670 -0.00004 -0.00092 -0.00036 -0.00128 2.06542 A6 1.99366 -0.00011 0.00151 -0.00113 0.00038 1.99404 A7 2.13509 -0.00062 -0.00221 0.00050 -0.00171 2.13338 A8 1.88355 -0.00039 0.00008 -0.00115 -0.00107 1.88248 A9 1.91873 -0.00007 -0.00259 0.00166 -0.00093 1.91781 A10 1.89567 0.00030 0.00223 -0.00062 0.00161 1.89727 A11 1.93580 -0.00004 0.00007 -0.00018 -0.00011 1.93569 A12 1.92551 0.00021 0.00022 0.00047 0.00069 1.92621 A13 1.90414 -0.00001 0.00002 -0.00018 -0.00016 1.90398 A14 1.92381 -0.00040 0.00019 0.00094 0.00117 1.92498 A15 1.96423 0.00014 0.00067 -0.00101 -0.00027 1.96396 A16 1.91201 0.00008 -0.00048 0.00065 0.00015 1.91216 A17 1.85673 0.00013 -0.00080 -0.00053 -0.00146 1.85527 A18 1.88539 0.00004 -0.00209 0.00024 -0.00181 1.88358 A19 1.91953 0.00000 0.00239 -0.00027 0.00212 1.92165 A20 1.93814 -0.00020 0.00047 0.00067 0.00077 1.93890 A21 1.90153 -0.00001 0.00100 0.00032 0.00138 1.90291 A22 1.84872 0.00011 0.00303 -0.00102 0.00183 1.85055 A23 1.92743 -0.00009 -0.00144 -0.00015 -0.00154 1.92589 A24 1.98846 -0.00006 -0.00129 -0.00049 -0.00171 1.98675 A25 1.86232 0.00005 -0.00209 0.00125 -0.00088 1.86144 A26 1.93584 -0.00001 0.00078 0.00007 0.00088 1.93672 A27 2.14069 -0.00000 -0.00025 0.00030 0.00005 2.14074 A28 2.01730 0.00008 -0.00008 0.00007 -0.00001 2.01729 A29 2.12488 -0.00007 0.00013 -0.00026 -0.00012 2.12476 A30 2.10185 0.00005 -0.00007 0.00030 0.00023 2.10208 A31 2.02656 -0.00006 -0.00045 0.00017 -0.00029 2.02627 A32 2.15477 0.00002 0.00053 -0.00048 0.00006 2.15482 A33 2.03516 0.00001 -0.00001 0.00000 -0.00001 2.03515 A34 2.11209 -0.00001 -0.00015 -0.00004 -0.00019 2.11190 A35 2.13590 -0.00000 0.00016 0.00004 0.00020 2.13610 A36 2.15832 -0.00008 -0.00021 -0.00021 -0.00042 2.15790 A37 2.08626 -0.00003 0.00008 -0.00007 0.00001 2.08627 A38 2.03821 0.00011 0.00017 0.00027 0.00043 2.03864 A39 2.09877 0.00003 -0.00025 0.00029 0.00004 2.09881 A40 2.04694 0.00006 0.00055 -0.00021 0.00035 2.04729 A41 2.05463 0.00002 0.00016 0.00007 0.00022 2.05485 A42 2.18161 -0.00008 -0.00070 0.00014 -0.00056 2.18105 A43 2.07651 0.00008 0.00439 -0.00168 0.00249 2.07900 A44 2.01278 0.00005 0.00408 -0.00145 0.00241 2.01519 A45 2.03287 -0.00003 0.00477 -0.00218 0.00232 2.03520 A46 1.78459 -0.00004 0.00057 0.00056 0.00094 1.78554 A47 1.91675 -0.00005 0.00142 -0.00038 0.00105 1.91779 A48 1.95150 0.00012 -0.00040 -0.00020 -0.00052 1.95098 A49 1.93203 -0.00007 0.00065 -0.00058 0.00011 1.93213 A50 1.98998 0.00008 -0.00053 0.00045 -0.00003 1.98995 A51 1.88757 -0.00004 -0.00145 0.00011 -0.00136 1.88621 A52 1.78308 0.00011 -0.00020 -0.00032 -0.00062 1.78246 A53 1.85812 -0.00004 0.00154 -0.00120 0.00034 1.85847 A54 1.95361 0.00007 0.00066 -0.00020 0.00051 1.95412 A55 1.96572 0.00000 -0.00055 0.00034 -0.00020 1.96552 A56 1.96059 -0.00010 -0.00090 0.00073 -0.00014 1.96045 A57 1.93529 -0.00002 -0.00035 0.00047 0.00009 1.93538 A58 1.88374 0.00003 0.00071 -0.00068 0.00004 1.88378 A59 1.95212 -0.00043 -0.00179 0.00129 -0.00051 1.95161 A60 1.90815 0.00010 0.00234 -0.00094 0.00140 1.90955 D1 0.99680 0.00043 0.00096 0.00447 0.00542 1.00222 D2 -0.83335 -0.00019 -0.00161 0.00407 0.00247 -0.83088 D3 -3.05078 -0.00007 -0.00316 0.00556 0.00239 -3.04838 D4 -3.11672 -0.00010 0.00428 0.00196 0.00624 -3.11048 D5 -1.21055 -0.00015 0.00144 0.00319 0.00464 -1.20591 D6 0.97829 0.00034 0.00677 0.00095 0.00772 0.98601 D7 -1.82169 -0.00023 -0.03262 0.00266 -0.02996 -1.85165 D8 2.63389 0.00026 -0.02739 -0.00020 -0.02759 2.60630 D9 0.39673 -0.00021 -0.03072 0.00142 -0.02929 0.36744 D10 -2.79839 0.00036 -0.01866 0.00314 -0.01552 -2.81390 D11 -0.68501 0.00004 -0.02008 0.00321 -0.01687 -0.70188 D12 1.39721 0.00017 -0.02023 0.00359 -0.01664 1.38058 D13 1.04056 -0.00026 -0.00627 0.00513 -0.00109 1.03947 D14 3.11016 -0.00027 -0.00671 0.00444 -0.00232 3.10785 D15 -1.03178 -0.00011 -0.00353 0.00387 0.00033 -1.03145 D16 -1.06215 0.00009 -0.00318 0.00392 0.00079 -1.06136 D17 1.00746 0.00008 -0.00362 0.00324 -0.00043 1.00703 D18 -3.13449 0.00024 -0.00044 0.00266 0.00221 -3.13227 D19 3.10916 -0.00001 -0.00340 0.00395 0.00061 3.10976 D20 -1.10442 -0.00002 -0.00384 0.00327 -0.00062 -1.10504 D21 1.03682 0.00014 -0.00066 0.00269 0.00203 1.03885 D22 2.02312 0.00005 -0.02146 -0.00343 -0.02491 1.99821 D23 -0.11119 0.00003 -0.02189 -0.00242 -0.02436 -0.13555 D24 -2.17152 -0.00006 -0.02320 -0.00194 -0.02515 -2.19668 D25 -1.66063 0.00026 0.01255 0.00180 0.01434 -1.64629 D26 2.55784 0.00023 0.01265 0.00205 0.01470 2.57254 D27 0.44053 0.00025 0.01169 0.00237 0.01406 0.45459 D28 0.44791 -0.00006 0.01265 0.00201 0.01466 0.46256 D29 -1.61682 -0.00009 0.01275 0.00226 0.01502 -1.60180 D30 2.54906 -0.00008 0.01179 0.00259 0.01438 2.56344 D31 2.48555 0.00006 0.01097 0.00186 0.01280 2.49834 D32 0.42083 0.00003 0.01107 0.00211 0.01316 0.43399 D33 -1.69648 0.00004 0.01011 0.00243 0.01252 -1.68396 D34 -2.42344 0.00009 0.02125 0.00280 0.02406 -2.39939 D35 -0.27752 0.00008 0.02205 0.00179 0.02388 -0.25364 D36 1.81972 0.00009 0.02402 0.00119 0.02518 1.84490 D37 0.17875 0.00016 -0.00752 0.00524 -0.00235 0.17640 D38 -2.93622 0.00013 -0.00005 0.00075 0.00063 -2.93559 D39 -1.88103 0.00006 -0.01120 0.00661 -0.00453 -1.88556 D40 1.28719 0.00003 -0.00373 0.00212 -0.00155 1.28563 D41 2.25981 0.00008 -0.00987 0.00593 -0.00393 2.25589 D42 -0.85515 0.00005 -0.00240 0.00144 -0.00095 -0.85610 D43 0.54763 -0.00012 -0.01309 -0.00037 -0.01347 0.53416 D44 -1.50419 0.00000 -0.01471 0.00017 -0.01454 -1.51874 D45 2.68353 0.00000 -0.01358 0.00041 -0.01320 2.67034 D46 2.63749 -0.00010 -0.01057 -0.00094 -0.01152 2.62596 D47 0.58566 0.00003 -0.01220 -0.00041 -0.01259 0.57307 D48 -1.50979 0.00003 -0.01107 -0.00016 -0.01125 -1.52104 D49 -1.54411 -0.00008 -0.01362 0.00039 -0.01321 -1.55732 D50 2.68725 0.00004 -0.01524 0.00092 -0.01428 2.67297 D51 0.59179 0.00004 -0.01411 0.00117 -0.01294 0.57886 D52 -3.11365 0.00001 0.00309 -0.00180 0.00128 -3.11237 D53 0.02388 -0.00002 0.00478 -0.00360 0.00118 0.02506 D54 -0.00030 0.00005 -0.00484 0.00297 -0.00187 -0.00217 D55 3.13723 0.00002 -0.00315 0.00117 -0.00197 3.13526 D56 3.09115 -0.00003 0.00012 0.00011 0.00023 3.09138 D57 -0.05060 0.00009 -0.00051 0.00111 0.00060 -0.05000 D58 -0.02408 -0.00006 0.00752 -0.00435 0.00317 -0.02091 D59 3.11735 0.00005 0.00689 -0.00335 0.00354 3.12090 D60 0.01774 -0.00002 0.00053 -0.00043 0.00010 0.01783 D61 -3.13225 -0.00003 -0.00005 -0.00018 -0.00022 -3.13247 D62 -3.11949 0.00001 -0.00129 0.00149 0.00021 -3.11928 D63 0.01371 0.00000 -0.00187 0.00175 -0.00011 0.01359 D64 -0.01192 0.00001 0.00105 -0.00069 0.00036 -0.01156 D65 -3.12210 -0.00003 -0.00032 -0.00035 -0.00067 -3.12277 D66 3.13819 0.00001 0.00163 -0.00095 0.00069 3.13888 D67 0.02801 -0.00003 0.00027 -0.00061 -0.00034 0.02767 D68 -0.01287 -0.00002 0.00185 -0.00081 0.00104 -0.01183 D69 3.09811 0.00002 0.00318 -0.00115 0.00203 3.10014 D70 -0.39318 0.00012 0.01830 -0.00760 0.01077 -0.38241 D71 -2.93561 -0.00004 -0.00411 0.00197 -0.00220 -2.93782 D72 2.77769 0.00008 0.01704 -0.00727 0.00983 2.78752 D73 0.23526 -0.00007 -0.00537 0.00229 -0.00315 0.23211 D74 0.02987 0.00004 -0.00588 0.00320 -0.00268 0.02718 D75 -3.11156 -0.00008 -0.00519 0.00211 -0.00308 -3.11464 D76 -0.59122 0.00015 0.00047 -0.00141 -0.00089 -0.59212 D77 1.39536 0.00016 0.00190 -0.00283 -0.00092 1.39444 D78 -2.68751 0.00006 0.00024 -0.00133 -0.00106 -2.68858 D79 1.44965 0.00004 0.00265 -0.00180 0.00087 1.45052 D80 -2.84695 0.00005 0.00409 -0.00323 0.00085 -2.84611 D81 -0.64664 -0.00006 0.00242 -0.00172 0.00070 -0.64594 D82 -2.70071 -0.00001 0.00086 -0.00176 -0.00086 -2.70157 D83 -0.71412 -0.00000 0.00230 -0.00319 -0.00088 -0.71501 D84 1.48619 -0.00011 0.00063 -0.00168 -0.00103 1.48516 D85 2.98067 -0.00013 -0.00571 -0.00368 -0.00945 2.97122 D86 1.04032 -0.00023 -0.00607 -0.00280 -0.00881 1.03151 D87 -1.17356 -0.00009 -0.00413 -0.00442 -0.00855 -1.18211 Item Value Threshold Converged? Maximum Force 0.000820 0.000450 NO RMS Force 0.000164 0.000300 YES Maximum Displacement 0.075721 0.001800 NO RMS Displacement 0.020620 0.001200 NO Predicted change in Energy=-1.457243D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.146206 0.054248 -0.038063 2 8 0 0.150115 0.270546 1.542423 3 6 0 1.369288 0.291674 2.313064 4 6 0 1.004600 0.044682 3.770968 5 8 0 0.350230 -1.223968 3.912049 6 6 0 1.136217 -2.121012 4.678837 7 7 0 1.100949 -3.452280 4.046410 8 6 0 0.575751 -3.663343 2.813130 9 6 0 0.535740 -4.918786 2.285565 10 6 0 1.048951 -5.975378 3.104786 11 7 0 1.556417 -5.786461 4.310130 12 6 0 1.626989 -4.528634 4.837627 13 8 0 2.104565 -4.251422 5.933430 14 7 0 1.058286 -7.257121 2.625148 15 1 0 0.427427 -7.506461 1.877708 16 1 0 1.257449 -7.975748 3.308588 17 1 0 0.126228 -5.096459 1.298629 18 1 0 0.199792 -2.787722 2.299406 19 6 0 2.539944 -1.503357 4.746329 20 6 0 2.239242 -0.002038 4.687595 21 8 0 1.829011 0.523261 5.944296 22 1 0 2.541587 0.361597 6.582629 23 1 0 3.080093 0.577112 4.275634 24 1 0 3.126970 -1.815492 3.874471 25 1 0 3.076361 -1.814085 5.644492 26 1 0 0.711779 -2.238241 5.679785 27 1 0 0.312096 0.820570 4.111937 28 1 0 2.055180 -0.478672 1.946006 29 1 0 1.840118 1.274535 2.199034 30 8 0 0.908192 -1.369218 -0.143583 31 1 0 1.021685 -1.650437 -1.066385 32 8 0 1.274789 1.060758 -0.639646 33 1 0 0.838302 1.809998 -1.078757 34 8 0 -1.179343 0.186216 -0.667145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.595223 0.000000 3 C 2.660846 1.442468 0.000000 4 C 3.904568 2.397409 1.522986 0.000000 5 O 4.156784 2.808691 2.427427 1.434426 0.000000 6 C 5.287819 4.065592 3.387072 2.351973 1.417895 7 N 5.467193 4.586226 4.134451 3.509116 2.355208 8 C 4.704710 4.155881 4.064718 3.853676 2.684964 9 C 5.502913 5.256437 5.276784 5.202140 4.041230 10 C 6.859216 6.500804 6.324981 6.056970 4.869885 11 N 7.416830 6.806264 6.400548 5.881958 4.736000 12 C 6.853312 6.005969 5.447495 4.737125 3.661643 13 O 7.617920 6.599167 5.855545 4.933830 4.040934 14 N 7.834584 7.659168 7.561642 7.391354 6.209380 15 H 7.804716 7.789170 7.866864 7.806236 6.604106 16 H 8.770164 8.505698 8.327895 8.037725 6.839133 17 H 5.321365 5.372592 5.621944 5.771943 4.677213 18 H 3.680140 3.150952 3.294023 3.291766 2.251350 19 C 5.571941 4.372988 3.242430 2.388522 2.359858 20 C 5.168734 3.785612 2.545876 1.538417 2.379695 21 O 6.232209 4.717949 3.667537 2.373194 3.060986 22 H 7.047403 5.579525 4.428133 3.219969 3.801060 23 H 5.243002 4.018606 2.619162 2.201327 3.290629 24 H 5.262016 4.318758 3.157149 2.824078 2.839296 25 H 6.660924 5.453033 4.294966 3.355190 3.283503 26 H 6.186208 4.871062 4.262346 2.990161 2.069869 27 H 4.223420 2.632711 2.152517 1.094451 2.054640 28 H 2.804411 2.086499 1.094811 2.169816 2.706962 29 H 3.059909 2.072496 1.095765 2.163702 3.375901 30 O 1.618028 2.471057 3.001048 4.163186 4.096409 31 H 2.174824 3.354950 3.913221 5.125788 5.041580 32 O 1.627471 2.578905 3.052690 4.534195 5.176167 33 H 2.155156 3.116745 3.753892 5.163703 5.860999 34 O 1.473173 2.580070 3.922791 4.948382 5.029635 6 7 8 9 10 6 C 0.000000 7 N 1.474273 0.000000 8 C 2.484707 1.356968 0.000000 9 C 3.730397 2.360228 1.362373 0.000000 10 C 4.164299 2.693582 2.377916 1.432095 0.000000 11 N 3.707834 2.392781 2.776751 2.427655 1.321388 12 C 2.462258 1.435716 2.439758 2.802867 2.330222 13 O 2.655249 2.281823 3.524114 4.026599 3.476719 14 N 5.532028 4.061850 3.630898 2.419955 1.368578 15 H 6.111609 4.646858 3.958102 2.621859 2.058210 16 H 6.014167 4.585917 4.393976 3.303401 2.021506 17 H 4.615102 3.347194 2.132980 1.083195 2.210457 18 H 2.642553 2.075029 1.082576 2.157425 3.395712 19 C 1.535091 2.521684 3.501550 4.662332 4.991663 20 C 2.388889 3.689308 4.436888 5.731149 6.293081 21 O 3.012231 4.465083 5.376107 6.683916 7.134678 22 H 3.429699 4.801406 5.854381 7.097226 7.381098 23 H 3.349791 4.495058 5.137325 6.374873 6.959278 24 H 2.168743 2.610249 3.324112 4.343907 4.713304 25 H 2.188802 3.023210 4.205879 5.232237 5.279854 26 H 1.093520 2.072017 3.204236 4.328630 4.550879 27 H 3.107001 4.345553 4.675671 6.027094 6.909575 28 H 3.318152 3.763588 3.617008 4.705168 5.706930 29 H 4.263173 5.128543 5.134042 6.329780 7.348985 30 O 4.885992 4.683198 3.757084 4.317280 5.638122 31 H 5.765599 5.421586 4.393323 4.706784 6.008704 32 O 6.199122 6.508214 5.893000 6.697611 7.973643 33 H 6.977928 7.350367 6.721100 7.529060 8.840729 34 O 6.266150 6.376205 5.478300 6.141746 7.560291 11 12 13 14 15 11 N 0.000000 12 C 1.365783 0.000000 13 O 2.300416 1.227073 0.000000 14 N 2.291319 3.558529 4.590605 0.000000 15 H 3.185859 4.366638 5.464151 1.009366 0.000000 16 H 2.425994 3.789078 4.634437 1.011524 1.719471 17 H 3.404509 3.885771 5.109724 2.701268 2.496831 18 H 3.856926 3.392674 4.356226 4.562746 4.743010 19 C 4.416172 3.161348 3.025000 6.308765 6.980614 20 C 5.836804 4.570277 4.430294 7.634434 8.215504 21 O 6.523603 5.175633 4.782640 8.493828 9.109227 22 H 6.628230 5.272180 4.678930 8.712445 9.408097 23 H 6.543534 5.338164 5.197565 8.257543 8.839165 24 H 4.292439 3.246344 3.349384 5.954124 6.607702 25 H 4.457636 3.181271 2.639788 6.543371 7.321793 26 H 3.896053 2.606288 2.461114 5.885578 6.503137 27 H 6.726104 5.556038 5.679426 8.247208 8.622328 28 H 5.831850 4.994699 5.489593 6.884941 7.214158 29 H 7.375289 6.378430 6.674717 8.577995 8.899711 30 O 6.306171 5.942309 6.831434 6.508133 6.479391 31 H 6.804377 6.596042 7.545539 6.712948 6.581326 32 O 8.453639 7.833637 8.491944 8.938281 8.969522 33 H 9.341413 8.706543 9.354945 9.796936 9.782940 34 O 8.241998 7.772247 8.604898 8.440939 8.260464 16 17 18 19 20 16 H 0.000000 17 H 3.689160 0.000000 18 H 5.390055 2.517385 0.000000 19 C 6.753053 5.533808 3.621234 0.000000 20 C 8.151418 6.473255 4.197957 1.532263 0.000000 21 O 8.916658 7.487519 5.186732 2.459214 1.422507 22 H 9.048739 7.971511 5.809322 2.617261 1.953151 23 H 8.798217 7.055302 4.850126 2.200379 1.100980 24 H 6.462514 5.138498 3.463298 1.096432 2.176660 25 H 6.836005 6.193850 4.517988 1.091326 2.213580 26 H 6.232119 5.263725 3.462806 2.180271 2.884126 27 H 8.883370 6.554424 4.039512 3.281219 2.173006 28 H 7.661537 5.046177 2.983131 3.021056 2.788793 29 H 9.334792 6.658657 4.382086 3.833426 2.825221 30 O 7.462285 4.072317 2.912418 5.156728 5.194339 31 H 7.694513 4.274366 3.646570 6.009524 6.108023 32 O 9.861403 6.556479 4.960286 6.097871 5.517173 33 H 10.732441 7.338812 5.740968 6.914154 6.204589 34 O 9.400109 5.785796 4.421170 6.781847 6.355738 21 22 23 24 25 21 O 0.000000 22 H 0.970242 0.000000 23 H 2.086274 2.378794 0.000000 24 H 3.382106 3.523707 2.426455 0.000000 25 H 2.666263 2.428926 2.755287 1.770744 0.000000 26 H 2.990663 3.304918 3.937862 3.044835 2.402582 27 H 2.397282 3.359405 2.783500 3.863771 4.114765 28 H 4.128116 4.737184 2.755412 2.579690 4.062626 29 H 3.819886 4.532265 2.517182 3.743174 4.789473 30 O 6.441402 7.134818 5.294793 4.611605 6.196827 31 H 7.384198 8.053930 6.142979 5.373223 7.020280 32 O 6.629054 7.365790 5.258614 5.663978 7.141482 33 H 7.208361 7.980970 5.934235 6.551080 7.958955 34 O 7.271516 8.150785 6.536564 6.570955 7.870767 26 27 28 29 30 26 H 0.000000 27 H 3.460379 0.000000 28 H 4.340727 3.068815 0.000000 29 H 5.072314 2.490007 1.784379 0.000000 30 O 5.891128 4.822858 2.544609 3.653187 0.000000 31 H 6.778817 5.781385 3.393471 4.459625 0.971354 32 O 7.150914 4.854072 3.108770 2.902310 2.507041 33 H 7.879222 5.310289 3.983465 3.469044 3.314642 34 O 7.052507 5.046427 4.211030 4.303088 2.655427 31 32 33 34 31 H 0.000000 32 O 2.756219 0.000000 33 H 3.465313 0.971957 0.000000 34 O 2.894341 2.605445 2.622401 0.000000 Stoichiometry C9H14N3O7P Framework group C1[X(C9H14N3O7P)] Deg. of freedom 96 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 3.343667 -1.250423 -0.071369 2 8 0 2.638189 0.097982 -0.549745 3 6 0 2.049148 1.029983 0.380374 4 6 0 1.086770 1.919242 -0.395856 5 8 0 0.065970 1.125051 -1.016182 6 6 0 -1.208601 1.410999 -0.464703 7 7 0 -1.938649 0.146559 -0.260499 8 6 0 -1.347157 -1.068509 -0.383413 9 6 0 -2.073050 -2.209455 -0.217935 10 6 0 -3.467790 -2.047093 0.063549 11 7 0 -4.059232 -0.871085 0.178744 12 6 0 -3.335774 0.279290 0.042331 13 8 0 -3.789625 1.413389 0.158721 14 7 0 -4.249053 -3.152986 0.262632 15 1 0 -3.944581 -4.042174 -0.105419 16 1 0 -5.246412 -2.984638 0.273310 17 1 0 -1.608432 -3.184000 -0.305706 18 1 0 -0.290593 -1.062151 -0.619214 19 6 0 -0.944591 2.191002 0.830827 20 6 0 0.358605 2.929286 0.507646 21 8 0 0.146199 4.094979 -0.279481 22 1 0 -0.445117 4.685025 0.214037 23 1 0 0.940054 3.166774 1.411900 24 1 0 -0.798247 1.492620 1.663299 25 1 0 -1.777185 2.849614 1.083830 26 1 0 -1.801373 2.005454 -1.165439 27 1 0 1.630838 2.445581 -1.186287 28 1 0 1.525120 0.484890 1.172132 29 1 0 2.847859 1.632018 0.827939 30 8 0 2.128980 -1.948610 0.738003 31 1 0 2.397525 -2.794293 1.133264 32 8 0 4.338516 -0.837495 1.148643 33 1 0 5.258933 -0.862156 0.837315 34 8 0 3.994245 -2.013059 -1.150893 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4105609 0.2013594 0.1435268 Standard basis: 6-31G(d) (6D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 332 symmetry adapted basis functions of A symmetry. 332 basis functions, 640 primitive gaussians, 332 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1847.2922009189 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 332 RedAO= T EigKep= 1.17D-03 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-13362/484748/Gau-9705.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000525 0.000168 -0.000932 Ang= -0.12 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) = -1383.63507348 A.U. after 10 cycles NFock= 10 Conv=0.97D-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 0.000340879 -0.000077259 -0.000374732 2 8 -0.000136728 -0.000126293 0.000323572 3 6 0.000099983 0.000182721 0.000101789 4 6 0.000022901 0.000237367 0.000116827 5 8 -0.000380845 0.000124829 -0.000232729 6 6 0.000260356 -0.000368700 -0.000200558 7 7 -0.000189541 0.000156633 0.000341949 8 6 0.000171711 -0.000129177 -0.000243437 9 6 -0.000053045 0.000032793 0.000082235 10 6 0.000112514 -0.000265670 -0.000195728 11 7 -0.000065486 0.000052738 0.000076186 12 6 0.000035075 -0.000121428 -0.000223747 13 8 0.000008289 0.000046802 0.000099706 14 7 -0.000144170 0.000268904 0.000183585 15 1 0.000065449 -0.000000230 0.000018716 16 1 0.000013442 0.000034982 -0.000068694 17 1 -0.000001706 -0.000006373 -0.000004833 18 1 -0.000027988 0.000024011 -0.000000481 19 6 0.000102366 0.000174967 0.000441323 20 6 0.000057639 -0.000351359 -0.000394530 21 8 0.000111978 0.000250361 -0.000001578 22 1 -0.000070505 -0.000190968 0.000054935 23 1 -0.000040058 0.000090913 0.000104633 24 1 -0.000065546 0.000032831 -0.000007022 25 1 0.000157985 -0.000065452 0.000004457 26 1 0.000029025 0.000064202 -0.000032994 27 1 -0.000049686 -0.000018907 -0.000049748 28 1 -0.000181418 -0.000026633 -0.000095559 29 1 0.000041661 0.000001688 -0.000001436 30 8 -0.000044134 -0.000348125 0.000221515 31 1 -0.000031644 0.000105215 -0.000009957 32 8 -0.000056177 0.000099505 -0.000059802 33 1 -0.000092675 0.000005469 0.000040412 34 8 0.000000098 0.000109647 -0.000014276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441323 RMS 0.000159744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000383927 RMS 0.000093000 Search for a local minimum. Step number 47 out of a maximum of 192 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 22 23 24 25 26 27 28 29 30 31 33 34 35 36 37 38 39 32 40 41 42 43 44 45 46 47 DE= -1.95D-05 DEPred=-1.46D-05 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 1.4142D-01 3.1600D-01 Trust test= 1.34D+00 RLast= 1.05D-01 DXMaxT set to 1.41D-01 ITU= 1 1 0 -1 1 -1 0 -1 -1 0 0 -1 1 1 -1 1 -1 1 1 1 ITU= 1 -1 1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 1 1 1 0 Eigenvalues --- 0.00001 0.00037 0.00207 0.00248 0.00369 Eigenvalues --- 0.00475 0.00616 0.01143 0.01191 0.01530 Eigenvalues --- 0.01678 0.01883 0.02009 0.02266 0.02336 Eigenvalues --- 0.02536 0.02679 0.02973 0.03170 0.03656 Eigenvalues --- 0.04364 0.05145 0.05319 0.05547 0.05644 Eigenvalues --- 0.05833 0.06226 0.06465 0.06844 0.06963 Eigenvalues --- 0.07372 0.07604 0.08185 0.09195 0.11089 Eigenvalues --- 0.11620 0.12435 0.13541 0.13763 0.14207 Eigenvalues --- 0.15555 0.15867 0.15998 0.16014 0.16100 Eigenvalues --- 0.16166 0.16522 0.17151 0.18167 0.18720 Eigenvalues --- 0.19840 0.20769 0.21891 0.22498 0.23164 Eigenvalues --- 0.24634 0.24900 0.25088 0.25258 0.26582 Eigenvalues --- 0.27909 0.29350 0.30340 0.30544 0.31689 Eigenvalues --- 0.34069 0.34073 0.34166 0.34209 0.34362 Eigenvalues --- 0.34390 0.34661 0.35143 0.35779 0.36614 Eigenvalues --- 0.38478 0.40267 0.41524 0.42198 0.42687 Eigenvalues --- 0.43542 0.45216 0.45339 0.45736 0.46175 Eigenvalues --- 0.47433 0.47685 0.48825 0.51170 0.52211 Eigenvalues --- 0.52980 0.56895 0.62762 0.75304 0.86558 Eigenvalues --- 1.09667 Eigenvalue 1 is 5.00D-06 Eigenvector: D5 D4 D6 D12 D11 1 0.53911 0.53352 0.52994 0.10603 0.10481 D10 D8 D7 D9 D44 1 0.10341 0.08935 0.08567 0.07608 -0.05937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 RFO step: Lambda=-4.11016095D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.67505 -1.24278 0.52880 0.49941 0.40614 RFO-DIIS coefs: 0.05780 0.04952 0.02606 Iteration 1 RMS(Cart)= 0.01047098 RMS(Int)= 0.00009469 Iteration 2 RMS(Cart)= 0.00009353 RMS(Int)= 0.00008037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01454 0.00021 -0.00051 0.00011 -0.00039 3.01414 R2 3.05763 0.00016 -0.00016 0.00008 -0.00007 3.05756 R3 3.07548 -0.00003 0.00026 -0.00004 0.00022 3.07570 R4 2.78389 0.00002 -0.00005 0.00002 -0.00003 2.78386 R5 2.72587 -0.00005 -0.00008 0.00001 -0.00007 2.72580 R6 2.87803 -0.00015 -0.00025 -0.00012 -0.00037 2.87766 R7 2.06889 -0.00006 -0.00004 -0.00001 -0.00005 2.06885 R8 2.07070 0.00002 -0.00005 0.00003 -0.00002 2.07067 R9 2.71067 0.00003 -0.00015 0.00015 0.00001 2.71068 R10 2.90719 0.00011 0.00058 0.00001 0.00058 2.90776 R11 2.06821 0.00000 0.00001 0.00003 0.00004 2.06826 R12 2.67943 0.00030 0.00013 -0.00001 0.00014 2.67958 R13 2.78597 -0.00011 -0.00036 0.00007 -0.00030 2.78568 R14 2.90090 0.00012 -0.00021 0.00015 -0.00005 2.90085 R15 2.06645 -0.00005 0.00007 0.00000 0.00008 2.06653 R16 2.56430 0.00015 -0.00007 0.00011 0.00004 2.56433 R17 2.71311 -0.00002 0.00019 -0.00006 0.00014 2.71325 R18 2.57451 -0.00007 0.00009 -0.00005 0.00003 2.57455 R19 2.04577 0.00003 0.00004 -0.00008 -0.00003 2.04574 R20 2.70627 -0.00004 0.00008 -0.00008 -0.00000 2.70626 R21 2.04694 0.00001 0.00004 -0.00004 0.00000 2.04694 R22 2.49706 0.00001 -0.00007 -0.00003 -0.00010 2.49696 R23 2.58624 -0.00033 -0.00023 0.00024 0.00001 2.58624 R24 2.58095 -0.00006 -0.00005 0.00005 -0.00000 2.58095 R25 2.31883 0.00010 -0.00010 0.00003 -0.00007 2.31876 R26 1.90743 -0.00005 -0.00013 0.00010 -0.00003 1.90740 R27 1.91150 -0.00007 -0.00010 0.00007 -0.00003 1.91148 R28 2.89556 -0.00005 -0.00004 0.00010 0.00005 2.89561 R29 2.07196 -0.00004 0.00000 -0.00001 -0.00001 2.07195 R30 2.06231 0.00010 -0.00001 0.00002 0.00002 2.06232 R31 2.68815 0.00006 0.00008 0.00001 0.00010 2.68825 R32 2.08055 -0.00002 -0.00004 0.00001 -0.00003 2.08052 R33 1.83349 0.00002 0.00005 -0.00002 0.00002 1.83351 R34 1.83559 -0.00002 -0.00017 0.00009 -0.00008 1.83551 R35 1.83673 0.00003 -0.00000 -0.00004 -0.00004 1.83669 A1 1.75457 -0.00019 -0.00040 -0.00065 -0.00105 1.75352 A2 1.85529 0.00005 -0.00031 0.00004 -0.00028 1.85501 A3 1.99669 0.00001 0.00019 0.00029 0.00049 1.99718 A4 1.76543 0.00038 -0.00005 0.00091 0.00085 1.76628 A5 2.06542 0.00001 -0.00010 0.00010 0.00001 2.06543 A6 1.99404 -0.00021 0.00052 -0.00063 -0.00011 1.99393 A7 2.13338 -0.00030 0.00025 0.00031 0.00055 2.13393 A8 1.88248 -0.00016 0.00061 -0.00047 0.00014 1.88262 A9 1.91781 -0.00012 0.00022 -0.00011 0.00012 1.91792 A10 1.89727 0.00013 -0.00046 0.00013 -0.00034 1.89694 A11 1.93569 0.00001 -0.00019 -0.00041 -0.00060 1.93509 A12 1.92621 0.00015 -0.00036 0.00076 0.00041 1.92661 A13 1.90398 -0.00000 0.00016 0.00011 0.00027 1.90424 A14 1.92498 -0.00025 -0.00058 -0.00056 -0.00118 1.92380 A15 1.96396 0.00013 0.00064 -0.00013 0.00045 1.96441 A16 1.91216 0.00002 -0.00057 0.00054 0.00000 1.91216 A17 1.85527 0.00006 0.00053 0.00004 0.00069 1.85596 A18 1.88358 0.00003 0.00028 0.00029 0.00053 1.88411 A19 1.92165 0.00001 -0.00028 -0.00019 -0.00048 1.92118 A20 1.93890 -0.00011 -0.00090 0.00023 -0.00033 1.93857 A21 1.90291 -0.00002 -0.00010 0.00005 -0.00012 1.90279 A22 1.85055 0.00007 -0.00005 -0.00014 -0.00002 1.85053 A23 1.92589 -0.00007 0.00034 -0.00025 0.00005 1.92594 A24 1.98675 0.00003 0.00061 -0.00025 0.00030 1.98705 A25 1.86144 0.00003 -0.00053 0.00057 0.00007 1.86151 A26 1.93672 -0.00005 -0.00026 0.00000 -0.00029 1.93644 A27 2.14074 0.00003 -0.00003 0.00018 0.00015 2.14089 A28 2.01729 0.00004 -0.00009 -0.00006 -0.00015 2.01715 A29 2.12476 -0.00006 0.00006 -0.00011 -0.00004 2.12472 A30 2.10208 0.00001 -0.00012 0.00011 -0.00001 2.10207 A31 2.02627 -0.00001 0.00009 0.00007 0.00016 2.02643 A32 2.15482 -0.00000 0.00003 -0.00018 -0.00015 2.15468 A33 2.03515 0.00001 0.00006 -0.00005 0.00001 2.03516 A34 2.11190 0.00000 -0.00002 -0.00004 -0.00005 2.11185 A35 2.13610 -0.00001 -0.00005 0.00009 0.00004 2.13615 A36 2.15790 0.00001 0.00003 0.00001 0.00004 2.15794 A37 2.08627 -0.00002 0.00005 -0.00009 -0.00004 2.08623 A38 2.03864 0.00001 -0.00008 0.00008 -0.00000 2.03864 A39 2.09881 0.00000 -0.00004 0.00004 0.00001 2.09881 A40 2.04729 0.00003 0.00002 -0.00001 0.00002 2.04730 A41 2.05485 -0.00005 -0.00000 -0.00004 -0.00004 2.05482 A42 2.18105 0.00002 -0.00002 0.00004 0.00002 2.18106 A43 2.07900 0.00003 -0.00026 0.00015 0.00037 2.07937 A44 2.01519 0.00003 -0.00041 0.00025 0.00032 2.01551 A45 2.03520 -0.00002 -0.00030 0.00003 0.00030 2.03550 A46 1.78554 -0.00002 -0.00057 0.00029 -0.00009 1.78544 A47 1.91779 -0.00007 0.00029 -0.00051 -0.00022 1.91757 A48 1.95098 0.00009 0.00001 0.00037 0.00030 1.95127 A49 1.93213 -0.00006 0.00056 -0.00051 0.00002 1.93215 A50 1.98995 0.00007 -0.00047 0.00020 -0.00032 1.98963 A51 1.88621 -0.00002 0.00015 0.00012 0.00030 1.88651 A52 1.78246 0.00010 0.00040 0.00011 0.00062 1.78308 A53 1.85847 -0.00005 0.00043 -0.00028 0.00013 1.85860 A54 1.95412 0.00004 0.00006 -0.00005 -0.00004 1.95408 A55 1.96552 -0.00002 -0.00020 0.00025 0.00005 1.96557 A56 1.96045 -0.00003 -0.00038 0.00005 -0.00037 1.96008 A57 1.93538 -0.00003 -0.00023 -0.00009 -0.00030 1.93508 A58 1.88378 -0.00001 0.00019 -0.00013 0.00007 1.88384 A59 1.95161 -0.00019 -0.00057 0.00098 0.00041 1.95202 A60 1.90955 -0.00017 0.00039 0.00004 0.00043 1.90999 D1 1.00222 0.00022 0.00040 0.00076 0.00115 1.00337 D2 -0.83088 -0.00014 0.00068 -0.00000 0.00068 -0.83020 D3 -3.04838 0.00010 0.00011 0.00058 0.00069 -3.04769 D4 -3.11048 -0.00007 0.00608 0.00029 0.00637 -3.10411 D5 -1.20591 0.00003 0.00563 0.00039 0.00602 -1.19989 D6 0.98601 0.00007 0.00620 0.00037 0.00657 0.99258 D7 -1.85165 0.00004 -0.00513 -0.00014 -0.00527 -1.85692 D8 2.60630 0.00010 -0.00458 0.00023 -0.00436 2.60194 D9 0.36744 -0.00007 -0.00475 -0.00018 -0.00493 0.36251 D10 -2.81390 0.00024 0.02006 0.00007 0.02013 -2.79377 D11 -0.70188 0.00008 0.02035 -0.00079 0.01956 -0.68232 D12 1.38058 0.00008 0.02039 -0.00064 0.01975 1.40033 D13 1.03947 -0.00017 0.00172 0.00008 0.00175 1.04122 D14 3.10785 -0.00018 0.00241 -0.00033 0.00212 3.10996 D15 -1.03145 -0.00007 0.00208 -0.00027 0.00182 -1.02963 D16 -1.06136 0.00007 0.00116 0.00076 0.00187 -1.05948 D17 1.00703 0.00006 0.00185 0.00035 0.00224 1.00926 D18 -3.13227 0.00017 0.00152 0.00041 0.00194 -3.13033 D19 3.10976 -0.00003 0.00132 0.00039 0.00166 3.11142 D20 -1.10504 -0.00004 0.00201 -0.00002 0.00203 -1.10301 D21 1.03885 0.00007 0.00168 0.00004 0.00173 1.04057 D22 1.99821 0.00007 0.00743 0.00006 0.00751 2.00571 D23 -0.13555 0.00003 0.00667 0.00051 0.00722 -0.12833 D24 -2.19668 -0.00003 0.00658 0.00056 0.00714 -2.18953 D25 -1.64629 0.00012 -0.00454 -0.00006 -0.00459 -1.65088 D26 2.57254 0.00012 -0.00470 -0.00028 -0.00498 2.56756 D27 0.45459 0.00016 -0.00473 0.00004 -0.00468 0.44991 D28 0.46256 -0.00007 -0.00453 -0.00080 -0.00532 0.45724 D29 -1.60180 -0.00007 -0.00469 -0.00102 -0.00572 -1.60751 D30 2.56344 -0.00003 -0.00472 -0.00070 -0.00542 2.55803 D31 2.49834 0.00001 -0.00406 -0.00053 -0.00456 2.49379 D32 0.43399 0.00000 -0.00422 -0.00075 -0.00495 0.42904 D33 -1.68396 0.00004 -0.00424 -0.00043 -0.00465 -1.68861 D34 -2.39939 0.00000 -0.00665 0.00035 -0.00631 -2.40570 D35 -0.25364 0.00007 -0.00599 -0.00001 -0.00603 -0.25967 D36 1.84490 0.00002 -0.00615 -0.00022 -0.00635 1.83854 D37 0.17640 0.00013 -0.00119 0.00042 -0.00071 0.17569 D38 -2.93559 0.00009 0.00055 -0.00003 0.00059 -2.93500 D39 -1.88556 0.00003 -0.00145 0.00072 -0.00078 -1.88635 D40 1.28563 -0.00000 0.00030 0.00027 0.00051 1.28614 D41 2.25589 0.00005 -0.00113 0.00047 -0.00067 2.25522 D42 -0.85610 0.00001 0.00061 0.00002 0.00063 -0.85547 D43 0.53416 -0.00012 0.00280 -0.00048 0.00234 0.53650 D44 -1.51874 -0.00002 0.00228 0.00018 0.00246 -1.51627 D45 2.67034 -0.00001 0.00190 0.00013 0.00205 2.67239 D46 2.62596 -0.00008 0.00300 -0.00066 0.00235 2.62832 D47 0.57307 0.00002 0.00249 0.00000 0.00248 0.57555 D48 -1.52104 0.00003 0.00210 -0.00005 0.00206 -1.51898 D49 -1.55732 -0.00005 0.00255 -0.00009 0.00245 -1.55487 D50 2.67297 0.00005 0.00204 0.00057 0.00257 2.67554 D51 0.57886 0.00006 0.00165 0.00051 0.00216 0.58102 D52 -3.11237 0.00000 0.00103 -0.00015 0.00088 -3.11150 D53 0.02506 -0.00003 0.00184 -0.00033 0.00152 0.02658 D54 -0.00217 0.00005 -0.00083 0.00033 -0.00050 -0.00268 D55 3.13526 0.00001 -0.00001 0.00015 0.00014 3.13540 D56 3.09138 -0.00001 -0.00046 0.00036 -0.00010 3.09127 D57 -0.05000 0.00004 -0.00058 0.00036 -0.00022 -0.05022 D58 -0.02091 -0.00005 0.00127 -0.00009 0.00117 -0.01973 D59 3.12090 -0.00000 0.00115 -0.00009 0.00106 3.12196 D60 0.01783 -0.00002 0.00010 -0.00032 -0.00022 0.01761 D61 -3.13247 -0.00002 -0.00000 0.00006 0.00005 -3.13242 D62 -3.11928 0.00001 -0.00078 -0.00013 -0.00091 -3.12019 D63 0.01359 0.00001 -0.00088 0.00024 -0.00064 0.01296 D64 -0.01156 0.00001 0.00018 0.00010 0.00028 -0.01128 D65 -3.12277 -0.00002 0.00013 -0.00003 0.00010 -3.12267 D66 3.13888 0.00001 0.00029 -0.00028 0.00000 3.13888 D67 0.02767 -0.00002 0.00023 -0.00041 -0.00018 0.02749 D68 -0.01183 -0.00002 0.00029 0.00013 0.00042 -0.01141 D69 3.10014 0.00001 0.00034 0.00025 0.00060 3.10074 D70 -0.38241 0.00005 0.00102 0.00007 0.00095 -0.38146 D71 -2.93782 -0.00002 -0.00033 -0.00066 -0.00086 -2.93868 D72 2.78752 0.00002 0.00097 -0.00005 0.00078 2.78830 D73 0.23211 -0.00004 -0.00038 -0.00078 -0.00103 0.23109 D74 0.02718 0.00004 -0.00098 -0.00013 -0.00111 0.02608 D75 -3.11464 -0.00002 -0.00085 -0.00013 -0.00098 -3.11562 D76 -0.59212 0.00013 0.00126 0.00070 0.00192 -0.59020 D77 1.39444 0.00012 0.00191 0.00053 0.00244 1.39688 D78 -2.68858 0.00004 0.00114 0.00066 0.00178 -2.68680 D79 1.45052 0.00002 0.00158 0.00004 0.00161 1.45213 D80 -2.84611 0.00001 0.00223 -0.00012 0.00213 -2.84397 D81 -0.64594 -0.00007 0.00146 0.00001 0.00147 -0.64447 D82 -2.70157 -0.00000 0.00187 -0.00004 0.00178 -2.69979 D83 -0.71501 -0.00001 0.00252 -0.00021 0.00230 -0.71271 D84 1.48516 -0.00009 0.00175 -0.00008 0.00164 1.48680 D85 2.97122 -0.00010 0.00601 -0.00174 0.00433 2.97555 D86 1.03151 -0.00017 0.00538 -0.00183 0.00350 1.03501 D87 -1.18211 -0.00010 0.00622 -0.00202 0.00419 -1.17791 Item Value Threshold Converged? Maximum Force 0.000384 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.049221 0.001800 NO RMS Displacement 0.010498 0.001200 NO Predicted change in Energy=-4.612946D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.142542 0.054054 -0.032155 2 8 0 0.149652 0.287253 1.545704 3 6 0 1.368959 0.303728 2.316173 4 6 0 1.004873 0.047683 3.772463 5 8 0 0.352954 -1.223196 3.904579 6 6 0 1.136280 -2.120464 4.673963 7 7 0 1.102209 -3.451656 4.041675 8 6 0 0.579879 -3.662956 2.807197 9 6 0 0.540003 -4.918693 2.280277 10 6 0 1.050430 -5.975246 3.101283 11 7 0 1.555010 -5.786166 4.307756 12 6 0 1.624721 -4.528218 4.835078 13 8 0 2.098822 -4.250976 5.932338 14 7 0 1.059848 -7.257244 2.622320 15 1 0 0.431271 -7.506584 1.872979 16 1 0 1.257546 -7.975838 3.306199 17 1 0 0.132820 -5.096510 1.292404 18 1 0 0.206552 -2.787305 2.291642 19 6 0 2.539931 -1.503202 4.745844 20 6 0 2.239466 -0.001717 4.689528 21 8 0 1.829510 0.521756 5.947140 22 1 0 2.543451 0.361863 6.584413 23 1 0 3.080800 0.577661 4.278919 24 1 0 3.128604 -1.813666 3.874507 25 1 0 3.074450 -1.815470 5.644616 26 1 0 0.708846 -2.237280 5.673727 27 1 0 0.310927 0.820309 4.117949 28 1 0 2.054697 -0.464578 1.944654 29 1 0 1.839573 1.287300 2.207620 30 8 0 0.887691 -1.379395 -0.120859 31 1 0 1.003202 -1.670360 -1.040338 32 8 0 1.282408 1.041332 -0.644553 33 1 0 0.854681 1.788434 -1.095717 34 8 0 -1.181404 0.194206 -0.662799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.595015 0.000000 3 C 2.661030 1.442430 0.000000 4 C 3.901125 2.397343 1.522792 0.000000 5 O 4.144094 2.808394 2.426272 1.434429 0.000000 6 C 5.278597 4.068972 3.389693 2.351772 1.417970 7 N 5.459584 4.595288 4.141427 3.511029 2.355040 8 C 4.697802 4.169005 4.074105 3.857616 2.684804 9 C 5.498502 5.271986 5.287923 5.206497 4.041044 10 C 6.855301 6.515375 6.335880 6.060382 4.869675 11 N 7.412022 6.818386 6.409979 5.884130 4.735841 12 C 6.847191 6.015361 5.455089 4.738379 3.661474 13 O 7.611537 6.605857 5.861286 4.933584 4.040707 14 N 7.832162 7.675089 7.573479 7.395121 6.209157 15 H 7.802317 7.805787 7.878874 7.810506 6.604127 16 H 8.767383 8.520883 8.339291 8.041028 6.839190 17 H 5.318163 5.389744 5.633712 5.777014 4.677016 18 H 3.671165 3.164265 3.302466 3.296560 2.251541 19 C 5.567926 4.377221 3.246456 2.389376 2.359872 20 C 5.166671 3.786087 2.546349 1.538722 2.380563 21 O 6.230295 4.716943 3.666546 2.373603 3.065474 22 H 7.045429 5.578926 4.427265 3.220713 3.806862 23 H 5.243366 4.018262 2.618743 2.201556 3.290040 24 H 5.259939 4.325661 3.163561 2.825821 2.837920 25 H 6.657096 5.456827 4.298631 3.355510 3.284061 26 H 6.174787 4.870989 4.262116 2.987222 2.070003 27 H 4.223608 2.631844 2.152367 1.094474 2.055044 28 H 2.798766 2.086530 1.094787 2.169200 2.704207 29 H 3.068779 2.072212 1.095754 2.163818 3.375247 30 O 1.617990 2.469787 3.000608 4.148281 4.063802 31 H 2.175033 3.353865 3.911134 5.110257 5.007492 32 O 1.627588 2.578566 3.052450 4.535901 5.165905 33 H 2.155547 3.118929 3.756306 5.172229 5.858721 34 O 1.473156 2.580282 3.923088 4.947002 5.022372 6 7 8 9 10 6 C 0.000000 7 N 1.474116 0.000000 8 C 2.484688 1.356987 0.000000 9 C 3.730329 2.360253 1.362391 0.000000 10 C 4.164137 2.693608 2.377938 1.432093 0.000000 11 N 3.707670 2.392858 2.776794 2.427637 1.321337 12 C 2.462075 1.435790 2.439811 2.802872 2.330181 13 O 2.655010 2.281832 3.524126 4.026575 3.476651 14 N 5.531870 4.061880 3.630903 2.419929 1.368581 15 H 6.111696 4.647133 3.958323 2.622002 2.058418 16 H 6.014224 4.586205 4.394222 3.303562 2.021697 17 H 4.615053 3.347201 2.132964 1.083195 2.210482 18 H 2.642825 2.075133 1.082558 2.157343 3.395675 19 C 1.535062 2.521779 3.502098 4.663079 4.992231 20 C 2.388797 3.689870 4.438701 5.733176 6.294392 21 O 3.013781 4.466292 5.378906 6.686344 7.135608 22 H 3.433934 4.804750 5.858510 7.100962 7.383783 23 H 3.349194 4.495164 5.138424 6.376529 6.960590 24 H 2.168550 2.610982 3.324909 4.345527 4.715445 25 H 2.188994 3.022624 4.205596 5.231843 5.279103 26 H 1.093560 2.071964 3.204088 4.328277 4.550444 27 H 3.104594 4.345300 4.678683 6.030394 6.910864 28 H 3.321833 3.771918 3.626112 4.716575 5.719598 29 H 4.265012 5.134702 5.143088 6.341018 7.359752 30 O 4.858116 4.654779 3.725977 4.291034 5.615205 31 H 5.733545 5.386063 4.353523 4.668266 5.973885 32 O 6.189097 6.494625 5.876942 6.680396 7.957228 33 H 6.974811 7.342521 6.710135 7.515445 8.827676 34 O 6.261819 6.374894 5.479113 6.145459 7.563830 11 12 13 14 15 11 N 0.000000 12 C 1.365782 0.000000 13 O 2.300393 1.227035 0.000000 14 N 2.291277 3.558506 4.590570 0.000000 15 H 3.186027 4.366808 5.464257 1.009352 0.000000 16 H 2.426162 3.789244 4.634538 1.011510 1.719608 17 H 3.404497 3.885777 5.109705 2.701265 2.496918 18 H 3.856971 3.392793 4.356338 4.562654 4.743139 19 C 4.416534 3.161691 3.025327 6.309437 6.981432 20 C 5.837301 4.570373 4.429510 7.635936 8.217393 21 O 6.523252 5.175023 4.780347 8.494684 9.110878 22 H 6.630117 5.274195 4.679870 8.714933 9.411236 23 H 6.544247 5.338491 5.197481 8.259196 8.841016 24 H 4.294724 3.248561 3.351954 5.956531 6.609919 25 H 4.456716 3.180577 2.639379 6.542614 7.321230 26 H 3.895698 2.605870 2.460464 5.885094 6.502945 27 H 6.725272 5.554014 5.675078 8.248919 8.625052 28 H 5.844077 5.005257 5.499125 6.898498 7.227067 29 H 7.384137 6.385135 6.679314 8.590063 8.912222 30 O 6.283119 5.917737 6.808378 6.488743 6.459579 31 H 6.771002 6.563090 7.515196 6.680685 6.547980 32 O 8.438864 7.820705 8.481188 8.921231 8.951496 33 H 9.330732 8.698701 9.349648 9.782137 9.766770 34 O 8.243739 7.771890 8.603218 8.446261 8.266380 16 17 18 19 20 16 H 0.000000 17 H 3.689297 0.000000 18 H 5.390249 2.517208 0.000000 19 C 6.753673 5.534645 3.621696 0.000000 20 C 8.152568 6.475749 4.200250 1.532289 0.000000 21 O 8.916884 7.490677 5.191006 2.459322 1.422559 22 H 9.050828 7.975609 5.814313 2.618934 1.953250 23 H 8.799590 7.057342 4.851141 2.200125 1.100964 24 H 6.464997 5.139946 3.462921 1.096427 2.176691 25 H 6.835164 6.193558 4.517935 1.091335 2.213389 26 H 6.231959 5.263364 3.463138 2.180070 2.882566 27 H 8.884100 6.559282 4.044895 3.280460 2.172945 28 H 7.675173 5.057058 2.988495 3.026691 2.789751 29 H 9.346195 6.671106 4.390470 3.836664 2.825128 30 O 7.442754 4.047726 2.875121 5.141014 5.183156 31 H 7.662645 4.235299 3.603375 5.989105 6.094594 32 O 9.844715 6.538078 4.943397 6.091995 5.518726 33 H 10.718217 7.323023 5.729893 6.913666 6.212192 34 O 9.404841 5.791517 4.420922 6.781073 6.355166 21 22 23 24 25 21 O 0.000000 22 H 0.970254 0.000000 23 H 2.086100 2.377102 0.000000 24 H 3.381959 3.524049 2.425754 0.000000 25 H 2.665337 2.430218 2.755403 1.770937 0.000000 26 H 2.990472 3.309179 3.936438 3.044974 2.403093 27 H 2.396073 3.358240 2.785137 3.864763 4.112798 28 H 4.128372 4.738063 2.754622 2.587982 4.068725 29 H 3.817089 4.528597 2.516846 3.749148 4.792186 30 O 6.428219 7.122793 5.291298 4.601438 6.181648 31 H 7.369736 8.039846 6.137142 5.356638 6.999981 32 O 6.634734 7.369522 5.262109 5.655207 7.136272 33 H 7.221953 7.991961 5.942079 6.545914 7.959120 34 O 7.270776 8.150137 6.537125 6.572280 7.869852 26 27 28 29 30 26 H 0.000000 27 H 3.453641 0.000000 28 H 4.342784 3.068368 0.000000 29 H 5.071006 2.490822 1.784519 0.000000 30 O 5.860476 4.810285 2.542663 3.665945 0.000000 31 H 6.744384 5.769801 3.386699 4.471745 0.971311 32 O 7.141354 4.865599 3.093249 2.916475 2.507982 33 H 7.877374 5.330596 3.969882 3.483272 3.314601 34 O 7.045334 5.047238 4.207750 4.308186 2.655385 31 32 33 34 31 H 0.000000 32 O 2.754609 0.000000 33 H 3.462424 0.971937 0.000000 34 O 2.896833 2.605441 2.621951 0.000000 Stoichiometry C9H14N3O7P Framework group C1[X(C9H14N3O7P)] Deg. of freedom 96 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 3.338259 -1.253856 -0.072519 2 8 0 2.650665 0.104323 -0.548580 3 6 0 2.058919 1.034931 0.381155 4 6 0 1.092357 1.919608 -0.394733 5 8 0 0.073343 1.119699 -1.010642 6 6 0 -1.202381 1.409449 -0.463639 7 7 0 -1.935271 0.146960 -0.258671 8 6 0 -1.345998 -1.069595 -0.377687 9 6 0 -2.074887 -2.208710 -0.212621 10 6 0 -3.470106 -2.042883 0.064429 11 7 0 -4.059417 -0.865491 0.175741 12 6 0 -3.333268 0.283136 0.038910 13 8 0 -3.785277 1.418373 0.150890 14 7 0 -4.254302 -3.146798 0.262983 15 1 0 -3.950529 -4.037534 -0.101850 16 1 0 -5.251343 -2.976523 0.271232 17 1 0 -1.612039 -3.184374 -0.297256 18 1 0 -0.288561 -1.066065 -0.609519 19 6 0 -0.940713 2.192395 0.830556 20 6 0 0.362964 2.930079 0.507820 21 8 0 0.151480 4.095731 -0.279711 22 1 0 -0.437262 4.687609 0.214713 23 1 0 0.943462 3.167949 1.412564 24 1 0 -0.795616 1.495725 1.664672 25 1 0 -1.773555 2.851781 1.080749 26 1 0 -1.791952 2.003422 -1.167540 27 1 0 1.633164 2.445938 -1.187435 28 1 0 1.537313 0.488726 1.173712 29 1 0 2.855989 1.640100 0.827389 30 8 0 2.106429 -1.946644 0.715219 31 1 0 2.362859 -2.795237 1.112180 32 8 0 4.321502 -0.859001 1.162943 33 1 0 5.245819 -0.893775 0.864463 34 8 0 3.995605 -2.014113 -1.149595 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4105835 0.2016743 0.1436555 Standard basis: 6-31G(d) (6D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 332 symmetry adapted basis functions of A symmetry. 332 basis functions, 640 primitive gaussians, 332 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1847.7503089143 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 332 RedAO= T EigKep= 1.17D-03 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-13362/484748/Gau-9705.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000162 0.000335 0.000854 Ang= -0.11 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) = -1383.63507766 A.U. after 10 cycles NFock= 10 Conv=0.31D-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 0.000281972 0.000085333 -0.000228629 2 8 -0.000246195 0.000019365 0.000372996 3 6 0.000150658 0.000116002 0.000018392 4 6 0.000052527 0.000223254 0.000158893 5 8 -0.000306360 0.000087612 -0.000164531 6 6 0.000222513 -0.000362301 -0.000121727 7 7 -0.000227640 0.000104914 0.000349816 8 6 0.000201055 -0.000081779 -0.000257331 9 6 -0.000031199 0.000046393 0.000107928 10 6 0.000060449 -0.000324013 -0.000258043 11 7 -0.000060452 0.000068885 0.000125111 12 6 0.000034854 -0.000108282 -0.000263857 13 8 0.000035824 0.000038562 0.000132533 14 7 -0.000104003 0.000290958 0.000175694 15 1 0.000061898 0.000005918 0.000028376 16 1 -0.000001947 0.000041246 -0.000062270 17 1 -0.000004641 -0.000012633 -0.000004294 18 1 -0.000042877 0.000010772 0.000014768 19 6 0.000031450 0.000202017 0.000364190 20 6 0.000050859 -0.000331749 -0.000376208 21 8 0.000078252 0.000260242 -0.000018183 22 1 -0.000082301 -0.000212568 0.000042331 23 1 -0.000052084 0.000108400 0.000078587 24 1 -0.000058898 0.000032572 -0.000023088 25 1 0.000134517 -0.000083819 -0.000010812 26 1 0.000049514 0.000051533 -0.000026119 27 1 -0.000040394 -0.000007653 -0.000037645 28 1 -0.000129131 0.000003017 -0.000061070 29 1 0.000019938 0.000003525 -0.000007801 30 8 0.000093030 -0.000412804 0.000073838 31 1 -0.000028886 0.000085079 -0.000062290 32 8 -0.000018274 -0.000053239 -0.000095668 33 1 -0.000134337 -0.000006679 0.000065738 34 8 0.000010307 0.000111922 -0.000029625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000412804 RMS 0.000153844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000365963 RMS 0.000081869 Search for a local minimum. Step number 48 out of a maximum of 192 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 22 23 24 25 26 27 28 29 30 31 33 34 35 36 37 38 39 32 40 41 42 43 44 45 46 47 48 DE= -4.18D-06 DEPred=-4.61D-06 R= 9.07D-01 TightC=F SS= 1.41D+00 RLast= 4.54D-02 DXNew= 2.3784D-01 1.3618D-01 Trust test= 9.07D-01 RLast= 4.54D-02 DXMaxT set to 1.41D-01 ITU= 1 1 1 0 -1 1 -1 0 -1 -1 0 0 -1 1 1 -1 1 -1 1 1 ITU= 1 1 -1 1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00003 0.00037 0.00102 0.00203 0.00352 Eigenvalues --- 0.00438 0.00596 0.01078 0.01140 0.01491 Eigenvalues --- 0.01621 0.01817 0.02002 0.02177 0.02307 Eigenvalues --- 0.02511 0.02557 0.02972 0.03156 0.03626 Eigenvalues --- 0.04361 0.05247 0.05403 0.05540 0.05655 Eigenvalues --- 0.05836 0.06157 0.06424 0.06815 0.06893 Eigenvalues --- 0.07308 0.07607 0.08147 0.09166 0.10929 Eigenvalues --- 0.11598 0.12407 0.13664 0.13830 0.14020 Eigenvalues --- 0.15456 0.15655 0.15997 0.16025 0.16040 Eigenvalues --- 0.16290 0.16446 0.16753 0.17549 0.18337 Eigenvalues --- 0.19769 0.20989 0.22054 0.22465 0.22837 Eigenvalues --- 0.23704 0.24728 0.25060 0.25222 0.25386 Eigenvalues --- 0.27941 0.29178 0.30399 0.30454 0.31525 Eigenvalues --- 0.34070 0.34075 0.34132 0.34186 0.34331 Eigenvalues --- 0.34381 0.34603 0.35190 0.35783 0.36461 Eigenvalues --- 0.37579 0.39896 0.41112 0.42046 0.42689 Eigenvalues --- 0.43427 0.45214 0.45439 0.45607 0.46256 Eigenvalues --- 0.47439 0.47604 0.48777 0.51275 0.52032 Eigenvalues --- 0.52961 0.53093 0.56946 0.62976 0.75342 Eigenvalues --- 0.89979 Eigenvalue 1 is 3.29D-05 Eigenvector: D4 D5 D6 D14 D13 1 0.45457 0.45107 0.43948 -0.15077 -0.14127 D15 D20 D7 D19 D12 1 -0.14007 -0.13438 0.12885 -0.12487 -0.12463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-5.41454023D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.71262 1.71466 0.27612 -0.16264 -0.05990 RFO-DIIS coefs: 0.68004 0.06707 -0.80270 -0.00002 Iteration 1 RMS(Cart)= 0.02001526 RMS(Int)= 0.00014881 Iteration 2 RMS(Cart)= 0.00027266 RMS(Int)= 0.00005848 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01414 0.00030 -0.00153 0.00117 -0.00037 3.01377 R2 3.05756 0.00032 0.00092 0.00035 0.00127 3.05883 R3 3.07570 -0.00013 0.00040 -0.00031 0.00009 3.07578 R4 2.78386 0.00001 -0.00010 -0.00006 -0.00017 2.78369 R5 2.72580 -0.00001 -0.00028 0.00009 -0.00019 2.72560 R6 2.87766 -0.00005 0.00033 -0.00043 -0.00010 2.87756 R7 2.06885 -0.00006 0.00005 -0.00031 -0.00026 2.06859 R8 2.07067 0.00001 -0.00009 0.00008 -0.00000 2.07067 R9 2.71068 0.00008 -0.00051 0.00071 0.00018 2.71086 R10 2.90776 0.00001 0.00056 -0.00016 0.00043 2.90819 R11 2.06826 0.00001 0.00009 0.00008 0.00017 2.06843 R12 2.67958 0.00026 -0.00052 0.00110 0.00053 2.68011 R13 2.78568 -0.00011 -0.00059 -0.00053 -0.00112 2.78456 R14 2.90085 0.00007 -0.00150 0.00050 -0.00101 2.89984 R15 2.06653 -0.00005 0.00016 -0.00015 0.00001 2.06654 R16 2.56433 0.00013 -0.00001 0.00009 0.00008 2.56441 R17 2.71325 -0.00002 -0.00039 0.00055 0.00016 2.71341 R18 2.57455 -0.00008 0.00003 -0.00003 0.00000 2.57455 R19 2.04574 0.00002 0.00019 -0.00027 -0.00008 2.04566 R20 2.70626 -0.00005 0.00042 -0.00060 -0.00018 2.70608 R21 2.04694 0.00001 0.00006 -0.00004 0.00002 2.04696 R22 2.49696 0.00006 0.00006 -0.00011 -0.00005 2.49692 R23 2.58624 -0.00037 -0.00027 0.00024 -0.00003 2.58621 R24 2.58095 -0.00007 0.00012 -0.00018 -0.00006 2.58090 R25 2.31876 0.00014 -0.00003 0.00003 0.00001 2.31877 R26 1.90740 -0.00006 -0.00016 0.00018 0.00002 1.90742 R27 1.91148 -0.00007 -0.00009 0.00008 -0.00001 1.91146 R28 2.89561 -0.00004 -0.00014 -0.00005 -0.00015 2.89546 R29 2.07195 -0.00002 0.00029 -0.00014 0.00016 2.07211 R30 2.06232 0.00008 -0.00025 0.00037 0.00012 2.06245 R31 2.68825 0.00004 -0.00024 0.00019 -0.00006 2.68819 R32 2.08052 -0.00001 -0.00001 -0.00001 -0.00002 2.08050 R33 1.83351 0.00000 0.00007 -0.00006 0.00001 1.83352 R34 1.83551 0.00003 0.00013 -0.00007 0.00006 1.83558 R35 1.83669 0.00002 0.00010 -0.00012 -0.00002 1.83667 A1 1.75352 0.00010 0.00002 0.00104 0.00106 1.75458 A2 1.85501 0.00010 0.00280 -0.00154 0.00126 1.85627 A3 1.99718 -0.00009 -0.00152 0.00077 -0.00075 1.99643 A4 1.76628 0.00014 -0.00554 0.00327 -0.00226 1.76402 A5 2.06543 -0.00000 0.00193 -0.00093 0.00100 2.06643 A6 1.99393 -0.00018 0.00194 -0.00217 -0.00024 1.99370 A7 2.13393 -0.00025 0.00110 -0.00076 0.00034 2.13427 A8 1.88262 -0.00012 0.00101 -0.00123 -0.00022 1.88240 A9 1.91792 -0.00008 0.00250 -0.00184 0.00067 1.91859 A10 1.89694 0.00009 -0.00161 0.00133 -0.00028 1.89666 A11 1.93509 0.00001 -0.00039 -0.00094 -0.00133 1.93377 A12 1.92661 0.00011 -0.00109 0.00211 0.00102 1.92763 A13 1.90424 -0.00001 -0.00042 0.00057 0.00016 1.90440 A14 1.92380 -0.00015 -0.00082 -0.00157 -0.00233 1.92146 A15 1.96441 0.00007 0.00083 -0.00044 0.00049 1.96490 A16 1.91216 0.00002 -0.00073 0.00110 0.00034 1.91250 A17 1.85596 0.00003 0.00051 0.00003 0.00037 1.85633 A18 1.88411 0.00002 0.00113 0.00019 0.00137 1.88548 A19 1.92118 0.00002 -0.00087 0.00066 -0.00020 1.92097 A20 1.93857 -0.00007 -0.00131 0.00048 -0.00135 1.93723 A21 1.90279 -0.00001 -0.00084 0.00027 -0.00047 1.90233 A22 1.85053 0.00002 -0.00140 -0.00028 -0.00194 1.84859 A23 1.92594 -0.00003 0.00250 -0.00114 0.00143 1.92737 A24 1.98705 0.00005 0.00107 0.00016 0.00134 1.98839 A25 1.86151 0.00002 -0.00091 0.00148 0.00052 1.86204 A26 1.93644 -0.00004 -0.00030 -0.00057 -0.00083 1.93561 A27 2.14089 -0.00001 -0.00069 0.00070 0.00000 2.14090 A28 2.01715 0.00006 0.00028 -0.00013 0.00014 2.01729 A29 2.12472 -0.00005 0.00049 -0.00046 0.00003 2.12475 A30 2.10207 0.00001 -0.00045 0.00030 -0.00015 2.10192 A31 2.02643 -0.00001 0.00034 0.00034 0.00068 2.02712 A32 2.15468 0.00000 0.00011 -0.00065 -0.00054 2.15414 A33 2.03516 0.00002 0.00013 -0.00000 0.00013 2.03529 A34 2.11185 0.00000 0.00011 -0.00011 -0.00001 2.11184 A35 2.13615 -0.00002 -0.00025 0.00012 -0.00013 2.13601 A36 2.15794 -0.00001 -0.00003 0.00000 -0.00003 2.15791 A37 2.08623 -0.00000 0.00023 -0.00022 0.00000 2.08623 A38 2.03864 0.00001 -0.00022 0.00025 0.00003 2.03867 A39 2.09881 0.00001 -0.00017 0.00023 0.00006 2.09887 A40 2.04730 0.00003 -0.00004 -0.00011 -0.00015 2.04715 A41 2.05482 -0.00002 0.00053 -0.00048 0.00005 2.05487 A42 2.18106 -0.00000 -0.00049 0.00059 0.00010 2.18117 A43 2.07937 0.00002 -0.00044 -0.00031 -0.00077 2.07860 A44 2.01551 0.00002 -0.00029 -0.00042 -0.00074 2.01477 A45 2.03550 -0.00001 0.00030 -0.00099 -0.00071 2.03479 A46 1.78544 0.00001 -0.00269 0.00079 -0.00214 1.78330 A47 1.91757 -0.00004 0.00038 -0.00102 -0.00061 1.91696 A48 1.95127 0.00004 -0.00009 0.00081 0.00083 1.95210 A49 1.93215 -0.00006 0.00027 -0.00111 -0.00079 1.93136 A50 1.98963 0.00007 0.00088 0.00065 0.00161 1.99123 A51 1.88651 -0.00001 0.00111 -0.00017 0.00090 1.88741 A52 1.78308 0.00009 -0.00151 0.00121 -0.00042 1.78266 A53 1.85860 -0.00005 0.00055 -0.00095 -0.00038 1.85822 A54 1.95408 0.00001 0.00015 0.00021 0.00042 1.95450 A55 1.96557 -0.00003 -0.00057 0.00010 -0.00046 1.96511 A56 1.96008 -0.00001 0.00045 0.00021 0.00071 1.96079 A57 1.93508 -0.00001 0.00077 -0.00070 0.00005 1.93513 A58 1.88384 -0.00003 0.00060 -0.00073 -0.00013 1.88371 A59 1.95202 -0.00019 -0.00241 0.00274 0.00033 1.95235 A60 1.90999 -0.00025 0.00122 -0.00078 0.00044 1.91043 D1 1.00337 0.00012 -0.00043 0.00148 0.00105 1.00443 D2 -0.83020 -0.00009 0.00476 -0.00199 0.00278 -0.82743 D3 -3.04769 0.00013 0.00110 0.00152 0.00262 -3.04507 D4 -3.10411 -0.00006 0.03437 -0.00087 0.03350 -3.07061 D5 -1.19989 0.00011 0.03586 -0.00135 0.03451 -1.16538 D6 0.99258 -0.00002 0.03514 -0.00212 0.03302 1.02560 D7 -1.85692 0.00015 0.00675 -0.00149 0.00525 -1.85167 D8 2.60194 -0.00004 0.00788 -0.00333 0.00455 2.60648 D9 0.36251 -0.00002 0.00832 -0.00324 0.00509 0.36760 D10 -2.79377 0.00016 0.03750 0.00148 0.03898 -2.75480 D11 -0.68232 0.00006 0.03913 -0.00151 0.03762 -0.64470 D12 1.40033 0.00006 0.03914 -0.00110 0.03804 1.43837 D13 1.04122 -0.00011 0.00125 -0.00441 -0.00310 1.03811 D14 3.10996 -0.00013 0.00187 -0.00571 -0.00389 3.10607 D15 -1.02963 -0.00005 0.00080 -0.00437 -0.00358 -1.03321 D16 -1.05948 0.00005 -0.00223 -0.00082 -0.00299 -1.06247 D17 1.00926 0.00003 -0.00160 -0.00212 -0.00378 1.00548 D18 -3.13033 0.00011 -0.00268 -0.00078 -0.00346 -3.13380 D19 3.11142 -0.00002 -0.00072 -0.00234 -0.00299 3.10843 D20 -1.10301 -0.00004 -0.00009 -0.00363 -0.00378 -1.10679 D21 1.04057 0.00004 -0.00116 -0.00229 -0.00346 1.03711 D22 2.00571 0.00003 0.01376 0.00105 0.01479 2.02050 D23 -0.12833 0.00002 0.01291 0.00246 0.01532 -0.11301 D24 -2.18953 -0.00003 0.01310 0.00158 0.01467 -2.17487 D25 -1.65088 0.00007 -0.00170 -0.00127 -0.00300 -1.65388 D26 2.56756 0.00009 -0.00060 -0.00155 -0.00214 2.56542 D27 0.44991 0.00012 -0.00199 -0.00020 -0.00220 0.44771 D28 0.45724 -0.00005 -0.00189 -0.00344 -0.00535 0.45189 D29 -1.60751 -0.00004 -0.00079 -0.00372 -0.00449 -1.61200 D30 2.55803 -0.00000 -0.00218 -0.00237 -0.00455 2.55348 D31 2.49379 -0.00001 -0.00071 -0.00287 -0.00363 2.49016 D32 0.42904 0.00000 0.00039 -0.00314 -0.00277 0.42627 D33 -1.68861 0.00004 -0.00100 -0.00179 -0.00283 -1.69144 D34 -2.40570 -0.00001 -0.01864 -0.00042 -0.01905 -2.42475 D35 -0.25967 0.00006 -0.01867 -0.00024 -0.01886 -0.27853 D36 1.83854 -0.00000 -0.01848 -0.00172 -0.02023 1.81832 D37 0.17569 0.00010 0.00799 0.00474 0.01263 0.18833 D38 -2.93500 0.00005 0.00507 0.00069 0.00566 -2.92934 D39 -1.88635 0.00005 0.00965 0.00481 0.01456 -1.87179 D40 1.28614 0.00001 0.00674 0.00076 0.00759 1.29373 D41 2.25522 0.00006 0.00999 0.00437 0.01437 2.26959 D42 -0.85547 0.00002 0.00708 0.00032 0.00740 -0.84807 D43 0.53650 -0.00010 0.01658 -0.00203 0.01452 0.55101 D44 -1.51627 -0.00001 0.01753 -0.00073 0.01680 -1.49947 D45 2.67239 0.00001 0.01594 -0.00036 0.01554 2.68793 D46 2.62832 -0.00007 0.01522 -0.00180 0.01341 2.64173 D47 0.57555 0.00001 0.01617 -0.00049 0.01570 0.59125 D48 -1.51898 0.00004 0.01458 -0.00012 0.01444 -1.50454 D49 -1.55487 -0.00005 0.01458 -0.00018 0.01442 -1.54045 D50 2.67554 0.00004 0.01553 0.00113 0.01671 2.69225 D51 0.58102 0.00006 0.01394 0.00150 0.01545 0.59647 D52 -3.11150 -0.00000 -0.00137 -0.00101 -0.00239 -3.11388 D53 0.02658 -0.00004 0.00017 -0.00388 -0.00372 0.02287 D54 -0.00268 0.00005 0.00171 0.00330 0.00501 0.00233 D55 3.13540 0.00001 0.00325 0.00043 0.00368 3.13908 D56 3.09127 -0.00001 -0.00048 0.00039 -0.00009 3.09119 D57 -0.05022 0.00004 -0.00149 0.00197 0.00048 -0.04974 D58 -0.01973 -0.00006 -0.00334 -0.00365 -0.00699 -0.02672 D59 3.12196 -0.00001 -0.00435 -0.00206 -0.00642 3.11554 D60 0.01761 -0.00002 0.00089 -0.00166 -0.00077 0.01684 D61 -3.13242 -0.00003 -0.00047 -0.00104 -0.00151 -3.13393 D62 -3.12019 0.00002 -0.00077 0.00143 0.00066 -3.11954 D63 0.01296 0.00002 -0.00213 0.00205 -0.00008 0.01287 D64 -0.01128 0.00001 -0.00200 0.00052 -0.00148 -0.01276 D65 -3.12267 -0.00001 -0.00096 -0.00053 -0.00149 -3.12416 D66 3.13888 0.00001 -0.00062 -0.00011 -0.00073 3.13815 D67 0.02749 -0.00001 0.00042 -0.00116 -0.00073 0.02676 D68 -0.01141 -0.00002 0.00033 -0.00100 -0.00067 -0.01208 D69 3.10074 0.00000 -0.00068 0.00001 -0.00067 3.10007 D70 -0.38146 0.00004 0.00102 -0.00380 -0.00278 -0.38424 D71 -2.93868 -0.00001 0.00177 -0.00051 0.00126 -2.93742 D72 2.78830 0.00002 0.00199 -0.00478 -0.00279 2.78551 D73 0.23109 -0.00003 0.00274 -0.00148 0.00125 0.23234 D74 0.02608 0.00004 0.00225 0.00244 0.00470 0.03077 D75 -3.11562 -0.00001 0.00335 0.00074 0.00409 -3.11153 D76 -0.59020 0.00008 -0.00836 0.00295 -0.00534 -0.59554 D77 1.39688 0.00006 -0.00879 0.00256 -0.00621 1.39067 D78 -2.68680 0.00002 -0.00785 0.00187 -0.00594 -2.69274 D79 1.45213 0.00001 -0.00926 0.00171 -0.00753 1.44461 D80 -2.84397 -0.00001 -0.00969 0.00132 -0.00840 -2.85237 D81 -0.64447 -0.00006 -0.00875 0.00063 -0.00813 -0.65259 D82 -2.69979 -0.00001 -0.00696 0.00112 -0.00578 -2.70557 D83 -0.71271 -0.00003 -0.00739 0.00073 -0.00666 -0.71936 D84 1.48680 -0.00007 -0.00645 0.00004 -0.00639 1.48042 D85 2.97555 -0.00010 0.00842 -0.00621 0.00215 2.97770 D86 1.03501 -0.00017 0.01017 -0.00716 0.00308 1.03808 D87 -1.17791 -0.00013 0.00940 -0.00696 0.00245 -1.17546 Item Value Threshold Converged? Maximum Force 0.000366 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.087978 0.001800 NO RMS Displacement 0.020120 0.001200 NO Predicted change in Energy=-1.111604D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.135221 0.047462 -0.019258 2 8 0 0.145915 0.313672 1.553151 3 6 0 1.365328 0.331333 2.323233 4 6 0 1.003825 0.054923 3.776383 5 8 0 0.359229 -1.221611 3.889603 6 6 0 1.140059 -2.118361 4.662636 7 7 0 1.103291 -3.450648 4.034199 8 6 0 0.594419 -3.661672 2.794021 9 6 0 0.553771 -4.918375 2.269463 10 6 0 1.049329 -5.975793 3.098259 11 7 0 1.542912 -5.786575 4.309225 12 6 0 1.615860 -4.527632 4.833646 13 8 0 2.084381 -4.249818 5.933159 14 7 0 1.055600 -7.259087 2.622771 15 1 0 0.431038 -7.506427 1.869409 16 1 0 1.240896 -7.976612 3.311219 17 1 0 0.156067 -5.096370 1.277758 18 1 0 0.230840 -2.785685 2.272201 19 6 0 2.543495 -1.501703 4.732457 20 6 0 2.239231 -0.000541 4.692386 21 8 0 1.827667 0.507564 5.955729 22 1 0 2.543135 0.344828 6.590571 23 1 0 3.078673 0.586038 4.288204 24 1 0 3.125953 -1.801966 3.853297 25 1 0 3.084363 -1.822948 5.624319 26 1 0 0.713276 -2.231222 5.663139 27 1 0 0.306246 0.819480 4.132619 28 1 0 2.057231 -0.427316 1.943783 29 1 0 1.827807 1.319857 2.225230 30 8 0 0.861170 -1.398025 -0.079509 31 1 0 0.999137 -1.695652 -0.993782 32 8 0 1.289470 1.003580 -0.653878 33 1 0 0.873246 1.749795 -1.117084 34 8 0 -1.186877 0.194366 -0.652032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.594821 0.000000 3 C 2.661017 1.442327 0.000000 4 C 3.893767 2.397023 1.522738 0.000000 5 O 4.115814 2.803856 2.424332 1.434525 0.000000 6 C 5.255532 4.070872 3.394783 2.350993 1.418251 7 N 5.440997 4.608934 4.159261 3.516446 2.354388 8 C 4.677934 4.188588 4.093902 3.865970 2.685054 9 C 5.483882 5.296581 5.312340 5.216038 4.040887 10 C 6.843544 6.539181 6.362418 6.068892 4.868748 11 N 7.399550 6.838169 6.434633 5.890470 4.734563 12 C 6.831870 6.029975 5.474895 4.742594 3.660616 13 O 7.595861 6.615705 5.876695 4.934580 4.040088 14 N 7.823878 7.701837 7.602640 7.404609 6.208133 15 H 7.792034 7.831683 7.906285 7.819120 6.601913 16 H 8.757874 8.545092 8.367411 8.048487 6.836806 17 H 5.304874 5.417056 5.658206 5.787714 4.677261 18 H 3.645085 3.182807 3.317450 3.305923 2.253620 19 C 5.547836 4.376295 3.248454 2.389089 2.357938 20 C 5.160306 3.786225 2.546907 1.538950 2.381151 21 O 6.227081 4.716840 3.666039 2.373426 3.068425 22 H 7.041045 5.578820 4.426916 3.220741 3.810302 23 H 5.244826 4.019424 2.619453 2.202053 3.289659 24 H 5.230826 4.318243 3.160991 2.820883 2.827171 25 H 6.636704 5.456558 4.300370 3.357068 3.285909 26 H 6.149486 4.867277 4.259910 2.978376 2.071254 27 H 4.226505 2.633477 2.152631 1.094563 2.056190 28 H 2.788022 2.086812 1.094651 2.168096 2.701913 29 H 3.085703 2.071921 1.095751 2.164504 3.374303 30 O 1.618661 2.471250 3.003002 4.123022 4.004612 31 H 2.175889 3.354435 3.904530 5.081241 4.947893 32 O 1.627635 2.579664 3.053009 4.539687 5.143933 33 H 2.155885 3.117951 3.753660 5.180315 5.844689 34 O 1.473067 2.579419 3.922335 4.942618 5.002188 6 7 8 9 10 6 C 0.000000 7 N 1.473524 0.000000 8 C 2.484201 1.357028 0.000000 9 C 3.729757 2.360188 1.362393 0.000000 10 C 4.163567 2.693557 2.377953 1.431996 0.000000 11 N 3.707154 2.392794 2.776814 2.427509 1.321312 12 C 2.461751 1.435874 2.439938 2.802810 2.330171 13 O 2.655011 2.281942 3.524215 4.026463 3.476633 14 N 5.531297 4.061848 3.630897 2.419833 1.368566 15 H 6.110326 4.646244 3.957744 2.621663 2.057959 16 H 6.012953 4.585410 4.393648 3.303061 2.021220 17 H 4.614562 3.347178 2.132971 1.083204 2.210323 18 H 2.643139 2.075569 1.082515 2.157002 3.395450 19 C 1.534528 2.521932 3.495983 4.658217 4.992056 20 C 2.386257 3.691451 4.439941 5.735540 6.297677 21 O 3.006722 4.459197 5.375856 6.682229 7.127753 22 H 3.428244 4.797273 5.853489 7.094424 7.374141 23 H 3.348462 4.501277 5.142679 6.383495 6.970784 24 H 2.167697 2.615730 3.315002 4.340122 4.722635 25 H 2.189160 3.017041 4.194200 5.219255 5.269579 26 H 1.093566 2.071848 3.208138 4.331659 4.551192 27 H 3.099528 4.344993 4.685682 6.037848 6.913596 28 H 3.330615 3.797418 3.650176 4.747217 5.756238 29 H 4.270280 5.153156 5.163371 6.367155 7.388824 30 O 4.804643 4.603746 3.667755 4.243233 5.575802 31 H 5.673941 5.326486 4.286780 4.607935 5.921733 32 O 6.167184 6.469380 5.842575 6.645053 7.927663 33 H 6.959812 7.323473 6.682698 7.485670 8.802547 34 O 6.245721 6.363313 5.469673 6.140448 7.558846 11 12 13 14 15 11 N 0.000000 12 C 1.365752 0.000000 13 O 2.300429 1.227038 0.000000 14 N 2.291264 3.558469 4.590507 0.000000 15 H 3.185413 4.366202 5.463800 1.009361 0.000000 16 H 2.425591 3.788647 4.634116 1.011503 1.719233 17 H 3.404338 3.885717 5.109580 2.701031 2.496805 18 H 3.856986 3.393178 4.356824 4.562286 4.742122 19 C 4.420455 3.166543 3.033910 6.309681 6.979701 20 C 5.840365 4.571990 4.429429 7.640077 8.220528 21 O 6.512162 5.163054 4.764356 8.486787 9.103441 22 H 6.618089 5.261890 4.664056 8.704925 9.401730 23 H 6.555090 5.346676 5.203845 8.271184 8.851471 24 H 4.311729 3.266607 3.376785 5.964958 6.613566 25 H 4.451504 3.177574 2.642923 6.532746 7.310363 26 H 3.893830 2.603116 2.455111 5.885613 6.503832 27 H 6.723132 5.549607 5.665818 8.252540 8.628929 28 H 5.880604 5.035743 5.525159 6.938111 7.263873 29 H 7.411180 6.406394 6.695958 8.622797 8.943202 30 O 6.243807 5.873932 6.766176 6.456947 6.426186 31 H 6.719615 6.508407 7.462173 6.635846 6.502746 32 O 8.414442 7.798317 8.462809 8.891726 8.917628 33 H 9.310755 8.681517 9.336387 9.756009 9.736135 34 O 8.236351 7.761781 8.591661 8.444347 8.263021 16 17 18 19 20 16 H 0.000000 17 H 3.688851 0.000000 18 H 5.389387 2.516698 0.000000 19 C 6.755822 5.527784 3.612457 0.000000 20 C 8.156102 6.478173 4.200948 1.532210 0.000000 21 O 8.906120 7.488774 5.192661 2.458853 1.422530 22 H 9.038603 7.970616 5.813359 2.619593 1.953137 23 H 8.811975 7.063581 4.852107 2.200554 1.100955 24 H 6.478700 5.129009 3.442274 1.096511 2.176115 25 H 6.827619 6.179224 4.506235 1.091401 2.214478 26 H 6.230523 5.267933 3.469674 2.179007 2.871731 27 H 8.883666 6.570393 4.057593 3.279174 2.173064 28 H 7.715450 5.085084 3.000911 3.027781 2.787486 29 H 9.378069 6.697790 4.405450 3.841822 2.828353 30 O 7.410738 4.002136 2.802401 5.098625 5.159747 31 H 7.618527 4.175589 3.527760 5.934009 6.061662 32 O 9.816731 6.498093 4.903179 6.071377 5.522033 33 H 10.693364 7.288318 5.698291 6.897760 6.219288 34 O 9.400336 5.789600 4.409281 6.766464 6.351300 21 22 23 24 25 21 O 0.000000 22 H 0.970258 0.000000 23 H 2.086100 2.376105 0.000000 24 H 3.382261 3.527190 2.427744 0.000000 25 H 2.668408 2.434302 2.754715 1.771635 0.000000 26 H 2.971267 3.293107 3.927150 3.046441 2.406293 27 H 2.394942 3.357156 2.786585 3.860149 4.114065 28 H 4.125822 4.735499 2.750734 2.584197 4.068063 29 H 3.817911 4.529744 2.521709 3.752541 4.796871 30 O 6.402303 7.096232 5.284954 4.556245 6.136513 31 H 7.337324 8.004367 6.118003 5.294226 6.940002 32 O 6.650007 7.381576 5.272548 5.617685 7.115242 33 H 7.244221 8.010643 5.952762 6.511097 7.943554 34 O 7.269668 8.148063 6.538674 6.548575 7.855293 26 27 28 29 30 26 H 0.000000 27 H 3.437288 0.000000 28 H 4.346712 3.067809 0.000000 29 H 5.066711 2.490714 1.784506 0.000000 30 O 5.804661 4.792420 2.542941 3.692302 0.000000 31 H 6.684545 5.752041 3.370093 4.487987 0.971345 32 O 7.120439 4.889906 3.063456 2.946031 2.506202 33 H 7.864192 5.361563 3.938342 3.502441 3.314435 34 O 7.026766 5.051046 4.201069 4.316675 2.656687 31 32 33 34 31 H 0.000000 32 O 2.735997 0.000000 33 H 3.449950 0.971925 0.000000 34 O 2.909916 2.605211 2.622926 0.000000 Stoichiometry C9H14N3O7P Framework group C1[X(C9H14N3O7P)] Deg. of freedom 96 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 3.324103 -1.260909 -0.076650 2 8 0 2.671153 0.114920 -0.550153 3 6 0 2.082820 1.048391 0.378717 4 6 0 1.104674 1.922574 -0.394436 5 8 0 0.088314 1.109866 -0.998075 6 6 0 -1.188189 1.406667 -0.455965 7 7 0 -1.928185 0.148411 -0.254787 8 6 0 -1.341489 -1.070867 -0.358091 9 6 0 -2.076378 -2.206350 -0.194593 10 6 0 -3.474160 -2.034077 0.064518 11 7 0 -4.060369 -0.854010 0.162832 12 6 0 -3.328251 0.291265 0.030072 13 8 0 -3.776494 1.428667 0.135031 14 7 0 -4.264811 -3.134114 0.258846 15 1 0 -3.960414 -4.026964 -0.100280 16 1 0 -5.261130 -2.959614 0.252799 17 1 0 -1.616152 -3.184165 -0.268098 18 1 0 -0.281491 -1.073103 -0.577720 19 6 0 -0.924465 2.187364 0.838538 20 6 0 0.373315 2.931888 0.508208 21 8 0 0.151005 4.093106 -0.282830 22 1 0 -0.437424 4.684117 0.213012 23 1 0 0.956355 3.176838 1.409410 24 1 0 -0.768948 1.488711 1.669221 25 1 0 -1.759780 2.840893 1.096033 26 1 0 -1.772315 2.005285 -1.160480 27 1 0 1.635998 2.449450 -1.193290 28 1 0 1.570007 0.505347 1.178959 29 1 0 2.880902 1.659929 0.814327 30 8 0 2.066333 -1.939032 0.683764 31 1 0 2.307900 -2.782058 1.101453 32 8 0 4.292109 -0.899971 1.181079 33 1 0 5.220860 -0.944810 0.898149 34 8 0 3.986378 -2.021227 -1.150538 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4109045 0.2024297 0.1440180 Standard basis: 6-31G(d) (6D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 332 symmetry adapted basis functions of A symmetry. 332 basis functions, 640 primitive gaussians, 332 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1849.0220340989 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 332 RedAO= T EigKep= 1.17D-03 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-13362/484748/Gau-9705.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000257 0.000398 0.001651 Ang= -0.20 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) = -1383.63508449 A.U. after 10 cycles NFock= 10 Conv=0.74D-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 0.000260294 -0.000013139 -0.000346243 2 8 -0.000243541 0.000105461 0.000208874 3 6 0.000157532 -0.000077948 0.000089245 4 6 0.000046872 0.000166652 0.000113987 5 8 -0.000388539 0.000068345 -0.000083377 6 6 0.000204937 -0.000409246 -0.000237413 7 7 -0.000106735 0.000157343 0.000298976 8 6 0.000048540 -0.000069254 -0.000204663 9 6 -0.000006872 0.000059163 0.000084958 10 6 0.000046260 -0.000232886 -0.000184679 11 7 -0.000001763 0.000054493 0.000115856 12 6 -0.000010935 -0.000058819 -0.000182222 13 8 0.000032993 0.000005888 0.000103342 14 7 -0.000131581 0.000201126 0.000153725 15 1 0.000058139 -0.000007701 -0.000000958 16 1 0.000024125 0.000002233 -0.000047422 17 1 0.000004769 0.000000440 -0.000010214 18 1 -0.000029433 0.000003816 0.000050465 19 6 0.000081971 0.000191909 0.000334014 20 6 0.000056654 -0.000295043 -0.000328422 21 8 0.000148464 0.000328357 0.000030556 22 1 -0.000094616 -0.000220604 0.000079409 23 1 -0.000057276 0.000101326 0.000039469 24 1 -0.000024843 -0.000008925 0.000012472 25 1 0.000094633 -0.000003814 0.000019602 26 1 0.000036513 0.000003352 -0.000049804 27 1 -0.000019344 -0.000034614 -0.000010090 28 1 -0.000060327 0.000012160 -0.000086073 29 1 -0.000045549 0.000006698 0.000002832 30 8 0.000097027 -0.000159434 0.000137499 31 1 -0.000100061 0.000096073 -0.000061073 32 8 0.000113124 -0.000038953 -0.000079642 33 1 -0.000160436 -0.000015788 0.000034018 34 8 -0.000030993 0.000081335 0.000002993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000409246 RMS 0.000138915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000332764 RMS 0.000072570 Search for a local minimum. Step number 49 out of a maximum of 192 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 29 30 31 33 34 35 36 37 38 39 32 40 41 42 43 44 45 46 47 48 49 DE= -6.83D-06 DEPred=-1.11D-05 R= 6.14D-01 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 2.3784D-01 3.4745D-01 Trust test= 6.14D-01 RLast= 1.16D-01 DXMaxT set to 2.38D-01 ITU= 1 1 1 1 0 -1 1 -1 0 -1 -1 0 0 -1 1 1 -1 1 -1 1 ITU= 1 1 1 -1 1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00003 0.00057 0.00153 0.00205 0.00367 Eigenvalues --- 0.00537 0.00613 0.01027 0.01162 0.01490 Eigenvalues --- 0.01629 0.01814 0.02005 0.02192 0.02311 Eigenvalues --- 0.02495 0.02553 0.02976 0.03145 0.03638 Eigenvalues --- 0.04409 0.05233 0.05391 0.05532 0.05636 Eigenvalues --- 0.05827 0.06144 0.06416 0.06803 0.06931 Eigenvalues --- 0.07176 0.07621 0.08204 0.09145 0.10631 Eigenvalues --- 0.11435 0.12359 0.13307 0.13748 0.14051 Eigenvalues --- 0.15455 0.15484 0.15993 0.16028 0.16071 Eigenvalues --- 0.16218 0.16365 0.16672 0.17378 0.18204 Eigenvalues --- 0.19212 0.21045 0.22008 0.22339 0.22637 Eigenvalues --- 0.23455 0.24712 0.25060 0.25209 0.25325 Eigenvalues --- 0.27929 0.29122 0.30286 0.30590 0.31326 Eigenvalues --- 0.34072 0.34075 0.34123 0.34184 0.34311 Eigenvalues --- 0.34381 0.34597 0.35177 0.35782 0.36445 Eigenvalues --- 0.37390 0.39736 0.41049 0.42076 0.42623 Eigenvalues --- 0.43523 0.45215 0.45458 0.45603 0.46229 Eigenvalues --- 0.47432 0.47665 0.48412 0.51086 0.51327 Eigenvalues --- 0.52596 0.52986 0.56940 0.62967 0.75320 Eigenvalues --- 0.89914 Eigenvalue 1 is 2.84D-05 Eigenvector: D4 D5 D6 D12 D11 1 -0.28361 -0.27404 -0.26822 0.25303 0.25147 D10 D35 D34 D36 D44 1 0.24633 -0.17492 -0.17471 -0.17374 0.15285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-4.25580435D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.67283 -0.49139 0.88501 -2.00000 0.75290 RFO-DIIS coefs: 0.66945 0.16667 0.00074 0.33154 0.01225 Iteration 1 RMS(Cart)= 0.01126939 RMS(Int)= 0.00014227 Iteration 2 RMS(Cart)= 0.00012151 RMS(Int)= 0.00011107 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01377 0.00031 0.00044 0.00088 0.00133 3.01510 R2 3.05883 0.00005 -0.00069 0.00084 0.00015 3.05898 R3 3.07578 -0.00005 -0.00035 -0.00126 -0.00161 3.07418 R4 2.78369 0.00003 0.00010 0.00052 0.00062 2.78431 R5 2.72560 0.00011 0.00013 0.00051 0.00063 2.72624 R6 2.87756 0.00009 0.00025 0.00057 0.00082 2.87838 R7 2.06859 -0.00002 0.00017 0.00022 0.00039 2.06898 R8 2.07067 -0.00001 0.00000 -0.00002 -0.00001 2.07066 R9 2.71086 0.00018 -0.00011 0.00087 0.00078 2.71164 R10 2.90819 0.00007 -0.00074 0.00023 -0.00054 2.90765 R11 2.06843 -0.00001 -0.00018 -0.00001 -0.00019 2.06824 R12 2.68011 0.00033 -0.00009 0.00053 0.00048 2.68058 R13 2.78456 -0.00018 0.00069 -0.00078 -0.00009 2.78447 R14 2.89984 0.00014 0.00065 -0.00018 0.00048 2.90032 R15 2.06654 -0.00006 -0.00012 0.00005 -0.00007 2.06647 R16 2.56441 0.00009 -0.00003 0.00087 0.00084 2.56525 R17 2.71341 0.00000 -0.00025 -0.00112 -0.00137 2.71204 R18 2.57455 -0.00006 -0.00009 -0.00059 -0.00068 2.57387 R19 2.04566 -0.00001 0.00006 0.00036 0.00042 2.04608 R20 2.70608 0.00001 0.00030 0.00107 0.00137 2.70746 R21 2.04696 0.00001 0.00000 -0.00001 -0.00001 2.04695 R22 2.49692 0.00006 0.00010 0.00004 0.00014 2.49706 R23 2.58621 -0.00022 -0.00053 -0.00062 -0.00115 2.58506 R24 2.58090 -0.00006 0.00000 0.00021 0.00021 2.58111 R25 2.31877 0.00011 0.00009 0.00033 0.00042 2.31918 R26 1.90742 -0.00003 -0.00014 0.00012 -0.00002 1.90740 R27 1.91146 -0.00003 -0.00008 0.00025 0.00018 1.91164 R28 2.89546 -0.00009 -0.00016 -0.00070 -0.00090 2.89456 R29 2.07211 -0.00002 -0.00009 0.00024 0.00015 2.07226 R30 2.06245 0.00006 -0.00002 -0.00015 -0.00017 2.06228 R31 2.68819 0.00012 0.00011 0.00124 0.00136 2.68955 R32 2.08050 -0.00000 0.00000 -0.00006 -0.00006 2.08044 R33 1.83352 0.00002 0.00001 0.00001 0.00002 1.83354 R34 1.83558 0.00001 -0.00007 0.00080 0.00072 1.83630 R35 1.83667 0.00004 0.00008 0.00014 0.00022 1.83689 A1 1.75458 0.00003 -0.00021 -0.00005 -0.00027 1.75432 A2 1.85627 0.00017 -0.00092 0.00217 0.00125 1.85752 A3 1.99643 -0.00013 0.00019 -0.00091 -0.00071 1.99572 A4 1.76402 0.00006 0.00143 -0.00052 0.00091 1.76492 A5 2.06643 0.00003 -0.00079 -0.00090 -0.00169 2.06474 A6 1.99370 -0.00012 0.00030 0.00047 0.00077 1.99447 A7 2.13427 -0.00009 -0.00123 0.00044 -0.00079 2.13348 A8 1.88240 0.00015 0.00004 0.00091 0.00095 1.88335 A9 1.91859 -0.00010 -0.00092 0.00241 0.00149 1.92008 A10 1.89666 -0.00008 0.00086 -0.00218 -0.00133 1.89534 A11 1.93377 0.00006 0.00107 -0.00088 0.00019 1.93396 A12 1.92763 -0.00006 -0.00083 0.00028 -0.00055 1.92708 A13 1.90440 0.00002 -0.00023 -0.00052 -0.00076 1.90364 A14 1.92146 0.00002 0.00208 -0.00143 0.00059 1.92206 A15 1.96490 -0.00002 -0.00036 0.00166 0.00118 1.96608 A16 1.91250 -0.00001 -0.00038 0.00008 -0.00025 1.91225 A17 1.85633 0.00002 -0.00102 0.00041 -0.00040 1.85592 A18 1.88548 -0.00001 -0.00141 0.00064 -0.00083 1.88464 A19 1.92097 0.00001 0.00103 -0.00139 -0.00037 1.92061 A20 1.93723 -0.00011 0.00023 -0.00161 -0.00078 1.93645 A21 1.90233 0.00003 0.00065 -0.00006 0.00048 1.90281 A22 1.84859 0.00002 0.00109 -0.00074 0.00064 1.84923 A23 1.92737 -0.00004 -0.00096 0.00030 -0.00073 1.92664 A24 1.98839 0.00007 -0.00076 0.00060 -0.00027 1.98812 A25 1.86204 -0.00004 -0.00073 -0.00036 -0.00103 1.86100 A26 1.93561 -0.00005 0.00067 0.00027 0.00089 1.93650 A27 2.14090 0.00001 -0.00014 -0.00052 -0.00065 2.14025 A28 2.01729 0.00002 0.00009 0.00075 0.00085 2.01813 A29 2.12475 -0.00003 -0.00004 -0.00018 -0.00021 2.12453 A30 2.10192 -0.00001 0.00011 0.00013 0.00024 2.10216 A31 2.02712 -0.00003 -0.00050 -0.00020 -0.00070 2.02642 A32 2.15414 0.00004 0.00038 0.00008 0.00046 2.15460 A33 2.03529 0.00003 -0.00004 0.00012 0.00008 2.03537 A34 2.11184 -0.00001 0.00002 0.00033 0.00036 2.11220 A35 2.13601 -0.00001 0.00002 -0.00044 -0.00042 2.13559 A36 2.15791 -0.00002 -0.00013 -0.00062 -0.00075 2.15716 A37 2.08623 0.00001 0.00006 0.00020 0.00026 2.08649 A38 2.03867 0.00001 0.00008 0.00040 0.00048 2.03915 A39 2.09887 -0.00000 -0.00001 0.00022 0.00022 2.09909 A40 2.04715 0.00003 0.00014 0.00031 0.00046 2.04761 A41 2.05487 0.00001 0.00002 0.00075 0.00077 2.05563 A42 2.18117 -0.00004 -0.00016 -0.00106 -0.00123 2.17994 A43 2.07860 0.00003 0.00007 -0.00040 0.00027 2.07887 A44 2.01477 0.00004 -0.00001 0.00068 0.00129 2.01606 A45 2.03479 -0.00002 -0.00013 -0.00110 -0.00051 2.03428 A46 1.78330 0.00002 0.00078 -0.00121 -0.00013 1.78317 A47 1.91696 -0.00005 0.00083 -0.00097 -0.00016 1.91680 A48 1.95210 0.00005 -0.00057 0.00147 0.00077 1.95287 A49 1.93136 -0.00001 0.00061 -0.00059 -0.00003 1.93133 A50 1.99123 -0.00000 -0.00050 0.00119 0.00061 1.99184 A51 1.88741 -0.00001 -0.00104 -0.00001 -0.00100 1.88640 A52 1.78266 0.00011 -0.00032 -0.00072 -0.00086 1.78180 A53 1.85822 -0.00002 0.00033 0.00034 0.00065 1.85887 A54 1.95450 -0.00002 0.00012 0.00022 0.00025 1.95475 A55 1.96511 -0.00006 -0.00002 0.00019 0.00017 1.96527 A56 1.96079 0.00001 -0.00012 0.00073 0.00055 1.96135 A57 1.93513 -0.00002 -0.00001 -0.00076 -0.00072 1.93441 A58 1.88371 0.00003 0.00004 0.00046 0.00050 1.88420 A59 1.95235 -0.00026 -0.00094 -0.00621 -0.00715 1.94520 A60 1.91043 -0.00029 -0.00032 -0.00215 -0.00247 1.90795 D1 1.00443 0.00006 -0.00119 0.00669 0.00550 1.00993 D2 -0.82743 -0.00007 -0.00240 0.00668 0.00428 -0.82314 D3 -3.04507 0.00004 -0.00221 0.00500 0.00279 -3.04228 D4 -3.07061 -0.00013 -0.01572 -0.02081 -0.03653 -3.10714 D5 -1.16538 0.00007 -0.01637 -0.01868 -0.03505 -1.20042 D6 1.02560 -0.00001 -0.01532 -0.01905 -0.03437 0.99123 D7 -1.85167 0.00008 -0.00625 -0.01367 -0.01991 -1.87158 D8 2.60648 -0.00002 -0.00624 -0.01404 -0.02029 2.58619 D9 0.36760 -0.00003 -0.00649 -0.01282 -0.01931 0.34829 D10 -2.75480 -0.00004 -0.03489 0.01767 -0.01722 -2.77201 D11 -0.64470 0.00007 -0.03409 0.01859 -0.01551 -0.66021 D12 1.43837 -0.00001 -0.03441 0.01805 -0.01635 1.42201 D13 1.03811 0.00003 -0.00071 0.00999 0.00919 1.04731 D14 3.10607 0.00004 -0.00082 0.01060 0.00985 3.11592 D15 -1.03321 0.00003 -0.00002 0.01002 0.01001 -1.02320 D16 -1.06247 0.00001 -0.00026 0.00699 0.00665 -1.05582 D17 1.00548 0.00003 -0.00037 0.00761 0.00730 1.01279 D18 -3.13380 0.00002 0.00043 0.00703 0.00747 -3.12633 D19 3.10843 -0.00001 -0.00012 0.00805 0.00785 3.11628 D20 -1.10679 0.00001 -0.00023 0.00866 0.00850 -1.09829 D21 1.03711 -0.00000 0.00057 0.00808 0.00866 1.04578 D22 2.02050 0.00001 -0.01553 0.00716 -0.00835 2.01215 D23 -0.11301 0.00001 -0.01567 0.00573 -0.00988 -0.12289 D24 -2.17487 0.00000 -0.01564 0.00681 -0.00881 -2.18368 D25 -1.65388 -0.00006 0.00662 0.00004 0.00669 -1.64719 D26 2.56542 -0.00003 0.00662 0.00002 0.00664 2.57205 D27 0.44771 0.00002 0.00635 0.00060 0.00696 0.45466 D28 0.45189 -0.00003 0.00831 -0.00048 0.00785 0.45974 D29 -1.61200 -0.00001 0.00832 -0.00051 0.00780 -1.60420 D30 2.55348 0.00004 0.00804 0.00007 0.00812 2.56159 D31 2.49016 -0.00004 0.00660 -0.00021 0.00645 2.49661 D32 0.42627 -0.00001 0.00661 -0.00024 0.00640 0.43267 D33 -1.69144 0.00004 0.00633 0.00035 0.00672 -1.68472 D34 -2.42475 -0.00005 0.01629 -0.00874 0.00753 -2.41721 D35 -0.27853 0.00006 0.01642 -0.00850 0.00786 -0.27067 D36 1.81832 -0.00000 0.01733 -0.00845 0.00892 1.82723 D37 0.18833 0.00007 -0.00545 0.00918 0.00384 0.19217 D38 -2.92934 0.00005 -0.00256 0.00691 0.00447 -2.92487 D39 -1.87179 -0.00003 -0.00680 0.00978 0.00287 -1.86892 D40 1.29373 -0.00004 -0.00391 0.00751 0.00350 1.29722 D41 2.26959 0.00001 -0.00663 0.00930 0.00266 2.27225 D42 -0.84807 -0.00000 -0.00374 0.00704 0.00329 -0.84479 D43 0.55101 -0.00008 -0.01034 0.00792 -0.00239 0.54862 D44 -1.49947 -0.00006 -0.01186 0.00965 -0.00222 -1.50169 D45 2.68793 -0.00005 -0.01075 0.00935 -0.00135 2.68659 D46 2.64173 0.00001 -0.00923 0.00770 -0.00151 2.64022 D47 0.59125 0.00004 -0.01075 0.00943 -0.00134 0.58990 D48 -1.50454 0.00005 -0.00963 0.00913 -0.00047 -1.50501 D49 -1.54045 -0.00003 -0.01022 0.00786 -0.00239 -1.54284 D50 2.69225 0.00000 -0.01174 0.00958 -0.00222 2.69003 D51 0.59647 0.00001 -0.01063 0.00929 -0.00135 0.59512 D52 -3.11388 -0.00000 0.00084 -0.00118 -0.00034 -3.11422 D53 0.02287 -0.00003 0.00085 0.00056 0.00141 0.02427 D54 0.00233 0.00001 -0.00222 0.00123 -0.00099 0.00135 D55 3.13908 -0.00001 -0.00221 0.00297 0.00076 3.13984 D56 3.09119 -0.00001 0.00002 0.00093 0.00096 3.09214 D57 -0.04974 0.00002 0.00013 0.00041 0.00054 -0.04921 D58 -0.02672 -0.00002 0.00288 -0.00130 0.00158 -0.02514 D59 3.11554 0.00000 0.00299 -0.00182 0.00116 3.11670 D60 0.01684 -0.00000 0.00045 -0.00012 0.00033 0.01717 D61 -3.13393 -0.00001 0.00042 0.00079 0.00122 -3.13272 D62 -3.11954 0.00002 0.00045 -0.00200 -0.00155 -3.12109 D63 0.01287 0.00002 0.00042 -0.00108 -0.00066 0.01221 D64 -0.01276 0.00000 0.00065 -0.00097 -0.00032 -0.01308 D65 -3.12416 -0.00001 0.00040 -0.00012 0.00029 -3.12387 D66 3.13815 0.00001 0.00068 -0.00190 -0.00123 3.13693 D67 0.02676 -0.00001 0.00043 -0.00105 -0.00062 0.02614 D68 -0.01208 -0.00001 0.00009 0.00090 0.00099 -0.01110 D69 3.10007 0.00000 0.00033 0.00007 0.00039 3.10047 D70 -0.38424 0.00005 0.00329 0.00046 0.00357 -0.38068 D71 -2.93742 -0.00003 -0.00045 0.00221 0.00193 -2.93549 D72 2.78551 0.00003 0.00306 0.00127 0.00415 2.78967 D73 0.23234 -0.00004 -0.00068 0.00302 0.00252 0.23486 D74 0.03077 0.00002 -0.00177 0.00023 -0.00154 0.02924 D75 -3.11153 -0.00001 -0.00188 0.00080 -0.00109 -3.11262 D76 -0.59554 0.00006 0.00110 -0.00420 -0.00317 -0.59871 D77 1.39067 0.00007 0.00132 -0.00412 -0.00282 1.38785 D78 -2.69274 0.00001 0.00122 -0.00439 -0.00322 -2.69596 D79 1.44461 0.00001 0.00280 -0.00622 -0.00344 1.44117 D80 -2.85237 0.00003 0.00302 -0.00614 -0.00309 -2.85546 D81 -0.65259 -0.00004 0.00291 -0.00641 -0.00349 -0.65608 D82 -2.70557 -0.00001 0.00154 -0.00581 -0.00434 -2.70991 D83 -0.71936 0.00000 0.00176 -0.00574 -0.00399 -0.72335 D84 1.48042 -0.00007 0.00166 -0.00600 -0.00438 1.47603 D85 2.97770 -0.00010 -0.00560 -0.01411 -0.01962 2.95807 D86 1.03808 -0.00019 -0.00542 -0.01354 -0.01904 1.01904 D87 -1.17546 -0.00015 -0.00526 -0.01407 -0.01933 -1.19480 Item Value Threshold Converged? Maximum Force 0.000333 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.080055 0.001800 NO RMS Displacement 0.011235 0.001200 NO Predicted change in Energy=-9.039675D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.136526 0.059547 -0.025920 2 8 0 0.147084 0.310020 1.549784 3 6 0 1.367101 0.317489 2.319705 4 6 0 1.004207 0.051574 3.774922 5 8 0 0.356457 -1.222980 3.897277 6 6 0 1.141076 -2.118759 4.668056 7 7 0 1.105373 -3.451125 4.039831 8 6 0 0.597342 -3.661759 2.798758 9 6 0 0.557492 -4.917741 2.273350 10 6 0 1.052662 -5.976292 3.102189 11 7 0 1.545188 -5.786958 4.313650 12 6 0 1.616393 -4.528145 4.838917 13 8 0 2.083256 -4.252010 5.939804 14 7 0 1.060085 -7.258685 2.626042 15 1 0 0.438891 -7.505252 1.869658 16 1 0 1.243022 -7.977711 3.313693 17 1 0 0.161650 -5.095335 1.280834 18 1 0 0.235429 -2.784797 2.276956 19 6 0 2.544030 -1.500081 4.735256 20 6 0 2.237680 0.000119 4.693277 21 8 0 1.823158 0.509295 5.956031 22 1 0 2.530399 0.332967 6.596451 23 1 0 3.076675 0.588098 4.290293 24 1 0 3.125662 -1.800902 3.855640 25 1 0 3.087391 -1.819605 5.626114 26 1 0 0.715831 -2.233258 5.668987 27 1 0 0.307587 0.819632 4.125156 28 1 0 2.052325 -0.449055 1.943421 29 1 0 1.839009 1.301066 2.217080 30 8 0 0.852114 -1.390579 -0.099327 31 1 0 0.956773 -1.689122 -1.018116 32 8 0 1.296204 1.013779 -0.651233 33 1 0 0.882180 1.756293 -1.122530 34 8 0 -1.185047 0.219133 -0.657479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.595523 0.000000 3 C 2.661355 1.442662 0.000000 4 C 3.898632 2.398476 1.523174 0.000000 5 O 4.133367 2.811520 2.425526 1.434935 0.000000 6 C 5.271390 4.075611 3.391334 2.350909 1.418502 7 N 5.458371 4.611384 4.150878 3.514159 2.354958 8 C 4.694601 4.187803 4.081230 3.860995 2.685594 9 C 5.498841 5.293531 5.297665 5.210409 4.040892 10 C 6.859718 6.538176 6.350026 6.065484 4.869378 11 N 7.416052 6.838625 6.424313 5.888238 4.734590 12 C 6.848618 6.032006 5.467060 4.741380 3.660360 13 O 7.613748 6.620661 5.873527 4.936791 4.040888 14 N 7.838520 7.699169 7.588578 7.400199 6.208129 15 H 7.804538 7.827256 7.890462 7.813785 6.601891 16 H 8.773532 8.543942 8.355463 8.046067 6.837614 17 H 5.317992 5.412061 5.641899 5.781094 4.677483 18 H 3.661054 3.180326 3.302527 3.298472 2.253743 19 C 5.558536 4.378247 3.244011 2.387662 2.358913 20 C 5.166160 3.787899 2.548034 1.538662 2.380880 21 O 6.231432 4.718468 3.669828 2.374327 3.064386 22 H 7.047070 5.581179 4.432162 3.220167 3.799018 23 H 5.249147 4.021221 2.622802 2.201951 3.291512 24 H 5.240488 4.317972 3.152651 2.817579 2.829173 25 H 6.647128 5.458678 4.296383 3.356767 3.286767 26 H 6.166403 4.874379 4.260065 2.981796 2.070935 27 H 4.223556 2.630210 2.152759 1.094465 2.055865 28 H 2.794150 2.088322 1.094857 2.168773 2.700459 29 H 3.077478 2.071248 1.095744 2.164485 3.375179 30 O 1.618741 2.471573 3.005732 4.136755 4.030708 31 H 2.171429 3.353547 3.916109 5.099557 4.973806 32 O 1.626785 2.580742 3.052265 4.538936 5.155110 33 H 2.153486 3.126234 3.762219 5.187098 5.860965 34 O 1.473393 2.579698 3.922595 4.946421 5.020132 6 7 8 9 10 6 C 0.000000 7 N 1.473479 0.000000 8 C 2.484104 1.357471 0.000000 9 C 3.729542 2.360422 1.362032 0.000000 10 C 4.164171 2.694146 2.378329 1.432724 0.000000 11 N 3.707370 2.392599 2.776649 2.427737 1.321389 12 C 2.461759 1.435149 2.439537 2.802711 2.330483 13 O 2.656276 2.282010 3.524558 4.026666 3.476685 14 N 5.531295 4.061818 3.630680 2.420126 1.367956 15 H 6.110515 4.646482 3.957369 2.621497 2.057562 16 H 6.014317 4.586525 4.394258 3.303889 2.021546 17 H 4.614385 3.347552 2.132852 1.083199 2.210729 18 H 2.642188 2.075698 1.082738 2.157125 3.396251 19 C 1.534783 2.521889 3.494635 4.657007 4.992750 20 C 2.385963 3.690555 4.437259 5.732750 6.297088 21 O 3.005127 4.457798 5.372960 6.679579 7.127477 22 H 3.414658 4.783969 5.840978 7.081773 7.362088 23 H 3.349078 4.501565 5.141310 6.381897 6.971330 24 H 2.167864 2.615096 3.312430 4.337490 4.722171 25 H 2.189865 3.017705 4.193784 5.219182 5.271468 26 H 1.093530 2.071013 3.208251 4.331498 4.551067 27 H 3.102190 4.345469 4.682537 6.033994 6.912755 28 H 3.322939 3.782073 3.629056 4.723615 5.735191 29 H 4.264927 5.142370 5.148760 6.349726 7.373039 30 O 4.831324 4.630618 3.690808 4.261135 5.596310 31 H 5.705358 5.358131 4.311498 4.627867 5.946926 32 O 6.175087 6.479033 5.852479 6.654458 7.937795 33 H 6.972370 7.336007 6.694246 7.495343 8.813069 34 O 6.264017 6.386043 5.493979 6.165524 7.584572 11 12 13 14 15 11 N 0.000000 12 C 1.365865 0.000000 13 O 2.299991 1.227259 0.000000 14 N 2.291142 3.558391 4.589989 0.000000 15 H 3.185832 4.366483 5.463846 1.009353 0.000000 16 H 2.427060 3.790149 4.635009 1.011597 1.719035 17 H 3.404482 3.885607 5.109772 2.701270 2.496253 18 H 3.857015 3.392634 4.357021 4.562631 4.742361 19 C 4.421849 3.168663 3.039138 6.309707 6.978921 20 C 5.840712 4.573005 4.433765 7.638745 8.218215 21 O 6.512871 5.163961 4.768432 8.486026 9.102066 22 H 6.605702 5.249261 4.653293 8.692478 9.389071 23 H 6.556473 5.348771 5.209071 8.270936 8.849841 24 H 4.312345 3.268422 3.382053 5.963717 6.610784 25 H 4.454306 3.181148 2.650148 6.534065 7.311094 26 H 3.892756 2.601256 2.453274 5.884976 6.504269 27 H 6.724151 5.551679 5.671640 8.250624 8.626018 28 H 5.862455 5.021245 5.516747 6.915315 7.238682 29 H 7.397434 6.395568 6.689917 8.604843 8.923692 30 O 6.267605 5.900398 6.795190 6.473450 6.437148 31 H 6.750275 6.542170 7.500001 6.656620 6.514200 32 O 8.423900 7.807509 8.472884 8.901121 8.925456 33 H 9.321603 8.693220 9.349805 9.764900 9.742993 34 O 8.260716 7.784284 8.613772 8.469941 8.287926 16 17 18 19 20 16 H 0.000000 17 H 3.689170 0.000000 18 H 5.390402 2.517199 0.000000 19 C 6.758192 5.525814 3.608791 0.000000 20 C 8.157106 6.474436 4.195637 1.531735 0.000000 21 O 8.907738 7.485316 5.187245 2.459174 1.423248 22 H 9.027803 7.958217 5.800463 2.612336 1.954110 23 H 8.814144 7.060852 4.847950 2.200499 1.100922 24 H 6.480048 5.125259 3.437111 1.096592 2.175735 25 H 6.831637 6.178335 4.503569 1.091313 2.214404 26 H 6.230898 5.268253 3.469994 2.179843 2.873327 27 H 8.884073 6.564929 4.051290 3.279476 2.172468 28 H 7.695017 5.059802 2.977926 3.023371 2.792458 29 H 9.362344 6.678626 4.389685 3.832061 2.825413 30 O 7.429120 4.013328 2.823273 5.123258 5.179082 31 H 7.641522 4.185651 3.546596 5.971299 6.092148 32 O 9.827022 6.507025 4.912099 6.073782 5.520659 33 H 10.703323 7.296583 5.709316 6.905026 6.224560 34 O 9.426239 5.814999 4.433087 6.778149 6.355597 21 22 23 24 25 21 O 0.000000 22 H 0.970268 0.000000 23 H 2.086191 2.383668 0.000000 24 H 3.383071 3.524171 2.428713 0.000000 25 H 2.670375 2.425976 2.753464 1.770987 0.000000 26 H 2.971560 3.276944 3.928669 3.046711 2.407747 27 H 2.396949 3.359320 2.783653 3.857639 4.116522 28 H 4.131826 4.742447 2.762750 2.576066 4.063495 29 H 3.821898 4.538076 2.517609 3.736651 4.787333 30 O 6.420265 7.114823 5.304018 4.580300 6.161266 31 H 7.363585 8.034101 6.152961 5.335735 6.978707 32 O 6.647414 7.383473 5.269721 5.619719 7.116284 33 H 7.248894 8.020297 5.956437 6.516826 7.949478 34 O 7.271313 8.150889 6.540554 6.559801 7.867256 26 27 28 29 30 26 H 0.000000 27 H 3.445318 0.000000 28 H 4.341594 3.068166 0.000000 29 H 5.066424 2.493549 1.784186 0.000000 30 O 5.831135 4.798729 2.549470 3.685737 0.000000 31 H 6.713530 5.759213 3.392448 4.492890 0.971727 32 O 7.129185 4.881490 3.073082 2.933324 2.506542 33 H 7.878382 5.361502 3.953841 3.503676 3.309177 34 O 7.046399 5.046003 4.206154 4.310288 2.655698 31 32 33 34 31 H 0.000000 32 O 2.748726 0.000000 33 H 3.447804 0.972041 0.000000 34 O 2.891175 2.605399 2.617739 0.000000 Stoichiometry C9H14N3O7P Framework group C1[X(C9H14N3O7P)] Deg. of freedom 96 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 3.339133 -1.251482 -0.076421 2 8 0 2.667779 0.116674 -0.548783 3 6 0 2.068891 1.041747 0.382263 4 6 0 1.095926 1.921495 -0.391974 5 8 0 0.078555 1.114199 -1.002111 6 6 0 -1.197094 1.406864 -0.455104 7 7 0 -1.934088 0.146854 -0.254222 8 6 0 -1.343540 -1.071018 -0.357994 9 6 0 -2.074474 -2.208635 -0.194617 10 6 0 -3.473534 -2.041028 0.064681 11 7 0 -4.062826 -0.862437 0.163313 12 6 0 -3.334057 0.285015 0.029767 13 8 0 -3.787141 1.420786 0.134188 14 7 0 -4.260325 -3.143035 0.259214 15 1 0 -3.951863 -4.035685 -0.096905 16 1 0 -5.257541 -2.973237 0.251648 17 1 0 -1.611206 -3.185064 -0.267337 18 1 0 -0.283047 -1.069218 -0.576330 19 6 0 -0.931917 2.185776 0.840479 20 6 0 0.364410 2.931478 0.509302 21 8 0 0.140510 4.092380 -0.283043 22 1 0 -0.462371 4.675643 0.204561 23 1 0 0.947572 3.178541 1.409808 24 1 0 -0.774456 1.485697 1.669701 25 1 0 -1.767268 2.837697 1.101535 26 1 0 -1.784754 2.004555 -1.157406 27 1 0 1.631737 2.448269 -1.187757 28 1 0 1.550441 0.492617 1.174966 29 1 0 2.862623 1.650958 0.828924 30 8 0 2.088337 -1.949361 0.677765 31 1 0 2.338809 -2.805092 1.064083 32 8 0 4.298995 -0.881866 1.183926 33 1 0 5.228934 -0.931768 0.905381 34 8 0 4.012765 -2.000501 -1.151632 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4112110 0.2016405 0.1436642 Standard basis: 6-31G(d) (6D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 332 symmetry adapted basis functions of A symmetry. 332 basis functions, 640 primitive gaussians, 332 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1848.0320053857 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 332 RedAO= T EigKep= 1.17D-03 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-13362/484748/Gau-9705.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000340 0.000013 -0.001456 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) = -1383.63507993 A.U. after 10 cycles NFock= 10 Conv=0.51D-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 -0.000486640 -0.000509032 0.000517193 2 8 0.000205700 -0.000055665 -0.000028713 3 6 0.000303414 0.000337473 0.000228717 4 6 -0.000294683 0.000222712 -0.000040733 5 8 -0.000033909 0.000180972 -0.000013737 6 6 0.000037614 -0.000499483 -0.000108138 7 7 -0.000348886 0.000186948 -0.000157924 8 6 0.000303950 0.000270280 -0.000062083 9 6 0.000089310 -0.000458912 0.000159556 10 6 0.000102172 0.000533177 -0.000026652 11 7 -0.000183488 -0.000059059 -0.000070761 12 6 0.000244738 -0.000308673 0.000254923 13 8 -0.000059432 0.000164019 -0.000149126 14 7 -0.000235629 -0.000264865 0.000004825 15 1 0.000043793 0.000018103 -0.000006410 16 1 0.000095502 0.000137912 -0.000066044 17 1 -0.000033950 0.000021802 -0.000011615 18 1 -0.000104132 -0.000153980 0.000100236 19 6 -0.000007527 0.000030070 0.000261217 20 6 0.000207930 -0.000106471 -0.000113354 21 8 0.000045336 0.000048003 -0.000388357 22 1 -0.000021146 -0.000154483 -0.000028544 23 1 -0.000048067 0.000068724 0.000020340 24 1 -0.000047686 0.000040092 0.000045582 25 1 0.000062365 -0.000074033 0.000150733 26 1 0.000111028 0.000082388 -0.000029033 27 1 -0.000079010 0.000015652 -0.000068727 28 1 -0.000273650 0.000013092 -0.000146783 29 1 0.000037052 0.000009000 0.000060531 30 8 -0.000142420 -0.000258246 -0.000375628 31 1 0.000147468 -0.000145448 0.000296119 32 8 -0.000005036 0.000420546 -0.000270309 33 1 0.000017964 0.000104355 0.000165894 34 8 0.000349953 0.000143030 -0.000103195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000533177 RMS 0.000203189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000528773 RMS 0.000134805 Search for a local minimum. Step number 50 out of a maximum of 192 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 23 24 25 26 27 28 29 30 31 33 34 35 36 37 38 39 32 40 41 42 43 44 45 46 47 48 49 50 DE= 4.56D-06 DEPred=-9.04D-06 R=-5.04D-01 Trust test=-5.04D-01 RLast= 9.40D-02 DXMaxT set to 1.19D-01 ITU= -1 1 1 1 1 0 -1 1 -1 0 -1 -1 0 0 -1 1 1 -1 1 -1 ITU= 1 1 1 1 -1 1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00005 0.00037 0.00237 0.00354 0.00380 Eigenvalues --- 0.00525 0.00633 0.00940 0.01184 0.01485 Eigenvalues --- 0.01624 0.01816 0.02007 0.02205 0.02322 Eigenvalues --- 0.02537 0.02673 0.02974 0.03135 0.03634 Eigenvalues --- 0.04389 0.05274 0.05309 0.05627 0.05835 Eigenvalues --- 0.05965 0.06213 0.06441 0.06799 0.06942 Eigenvalues --- 0.07519 0.07674 0.08287 0.09228 0.11307 Eigenvalues --- 0.12397 0.12668 0.13487 0.13877 0.14545 Eigenvalues --- 0.15286 0.15816 0.15968 0.16015 0.16075 Eigenvalues --- 0.16225 0.16437 0.16832 0.17566 0.19057 Eigenvalues --- 0.19447 0.21432 0.22002 0.22231 0.22589 Eigenvalues --- 0.23513 0.24716 0.25075 0.25229 0.25412 Eigenvalues --- 0.28083 0.29481 0.30429 0.30777 0.32024 Eigenvalues --- 0.34070 0.34074 0.34127 0.34190 0.34347 Eigenvalues --- 0.34385 0.34657 0.35267 0.35788 0.36428 Eigenvalues --- 0.37156 0.39729 0.41445 0.42198 0.43139 Eigenvalues --- 0.43584 0.45224 0.45601 0.45878 0.46311 Eigenvalues --- 0.47430 0.48158 0.49110 0.50681 0.51465 Eigenvalues --- 0.52636 0.52990 0.56946 0.63017 0.75484 Eigenvalues --- 0.89915 Eigenvalue 1 is 4.54D-05 Eigenvector: D5 D6 D4 D85 D87 1 -0.53299 -0.51484 -0.51067 0.10049 0.09956 D86 D24 D22 D37 D23 1 0.09430 0.08118 0.07967 -0.07892 0.07593 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-3.06201621D-05. 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 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.42088 0.48217 0.09695 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.05142340 RMS(Int)= 0.00205902 Iteration 2 RMS(Cart)= 0.00224598 RMS(Int)= 0.00001676 Iteration 3 RMS(Cart)= 0.00000778 RMS(Int)= 0.00001559 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001559 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01510 -0.00019 -0.00073 0.00383 0.00310 3.01820 R2 3.05898 0.00037 -0.00021 0.00436 0.00415 3.06313 R3 3.07418 0.00036 0.00092 -0.00076 0.00016 3.07434 R4 2.78431 -0.00025 -0.00034 -0.00003 -0.00037 2.78394 R5 2.72624 -0.00018 -0.00035 0.00112 0.00078 2.72701 R6 2.87838 -0.00028 -0.00047 0.00277 0.00230 2.88068 R7 2.06898 -0.00013 -0.00020 -0.00048 -0.00068 2.06830 R8 2.07066 0.00002 0.00001 -0.00006 -0.00005 2.07061 R9 2.71164 0.00006 -0.00047 0.00115 0.00067 2.71231 R10 2.90765 0.00000 0.00027 -0.00246 -0.00220 2.90545 R11 2.06824 0.00004 0.00009 -0.00007 0.00002 2.06826 R12 2.68058 0.00023 -0.00033 0.00275 0.00242 2.68300 R13 2.78447 -0.00006 0.00016 -0.00108 -0.00093 2.78355 R14 2.90032 0.00006 -0.00018 0.00115 0.00098 2.90130 R15 2.06647 -0.00008 0.00004 -0.00063 -0.00059 2.06589 R16 2.56525 -0.00010 -0.00049 0.00076 0.00027 2.56552 R17 2.71204 0.00014 0.00078 -0.00013 0.00064 2.71268 R18 2.57387 0.00012 0.00040 -0.00022 0.00018 2.57405 R19 2.04608 -0.00014 -0.00024 0.00092 0.00068 2.04676 R20 2.70746 -0.00034 -0.00078 -0.00021 -0.00098 2.70647 R21 2.04695 0.00002 0.00000 0.00009 0.00009 2.04704 R22 2.49706 -0.00009 -0.00008 0.00095 0.00087 2.49793 R23 2.58506 0.00013 0.00067 -0.00159 -0.00092 2.58414 R24 2.58111 -0.00004 -0.00012 -0.00109 -0.00121 2.57990 R25 2.31918 -0.00012 -0.00024 0.00098 0.00074 2.31992 R26 1.90740 -0.00003 0.00001 0.00025 0.00026 1.90766 R27 1.91164 -0.00013 -0.00010 0.00019 0.00008 1.91173 R28 2.89456 0.00005 0.00053 -0.00073 -0.00019 2.89437 R29 2.07226 -0.00007 -0.00010 0.00006 -0.00004 2.07222 R30 2.06228 0.00018 0.00008 0.00037 0.00046 2.06274 R31 2.68955 -0.00041 -0.00078 0.00158 0.00080 2.69034 R32 2.08044 -0.00001 0.00004 0.00008 0.00012 2.08056 R33 1.83354 -0.00001 -0.00001 -0.00019 -0.00020 1.83334 R34 1.83630 -0.00022 -0.00042 0.00089 0.00046 1.83676 R35 1.83689 -0.00001 -0.00012 0.00018 0.00006 1.83695 A1 1.75432 -0.00001 0.00005 0.00573 0.00578 1.76010 A2 1.85752 -0.00039 -0.00084 0.00782 0.00699 1.86451 A3 1.99572 0.00027 0.00048 -0.00679 -0.00631 1.98941 A4 1.76492 0.00053 -0.00031 -0.00650 -0.00681 1.75811 A5 2.06474 -0.00001 0.00088 0.00520 0.00608 2.07082 A6 1.99447 -0.00036 -0.00043 -0.00390 -0.00432 1.99015 A7 2.13348 -0.00022 0.00042 -0.00347 -0.00304 2.13044 A8 1.88335 -0.00027 -0.00053 0.00123 0.00070 1.88404 A9 1.92008 -0.00018 -0.00093 -0.00117 -0.00210 1.91799 A10 1.89534 0.00023 0.00079 -0.00141 -0.00062 1.89472 A11 1.93396 0.00017 0.00002 0.00204 0.00206 1.93602 A12 1.92708 0.00004 0.00022 -0.00012 0.00010 1.92718 A13 1.90364 0.00000 0.00042 -0.00063 -0.00021 1.90343 A14 1.92206 0.00007 -0.00012 0.00189 0.00178 1.92384 A15 1.96608 -0.00009 -0.00073 -0.00108 -0.00178 1.96430 A16 1.91225 -0.00005 0.00011 0.00025 0.00035 1.91260 A17 1.85592 -0.00007 0.00020 -0.00234 -0.00218 1.85374 A18 1.88464 -0.00000 0.00035 -0.00295 -0.00259 1.88206 A19 1.92061 0.00014 0.00023 0.00408 0.00432 1.92492 A20 1.93645 0.00007 0.00058 0.00119 0.00166 1.93811 A21 1.90281 0.00011 -0.00023 0.00080 0.00058 1.90338 A22 1.84923 -0.00005 -0.00018 0.00022 -0.00001 1.84923 A23 1.92664 -0.00002 0.00028 -0.00442 -0.00413 1.92252 A24 1.98812 0.00003 0.00003 0.00143 0.00147 1.98959 A25 1.86100 0.00002 0.00055 0.00138 0.00192 1.86292 A26 1.93650 -0.00009 -0.00043 0.00033 -0.00010 1.93639 A27 2.14025 0.00025 0.00038 -0.00020 0.00014 2.14039 A28 2.01813 -0.00024 -0.00051 0.00133 0.00079 2.01892 A29 2.12453 -0.00001 0.00012 -0.00072 -0.00067 2.12386 A30 2.10216 -0.00006 -0.00013 0.00003 -0.00011 2.10206 A31 2.02642 0.00007 0.00034 0.00208 0.00242 2.02884 A32 2.15460 -0.00001 -0.00021 -0.00212 -0.00233 2.15226 A33 2.03537 0.00002 -0.00006 0.00057 0.00051 2.03588 A34 2.11220 -0.00004 -0.00021 0.00027 0.00007 2.11226 A35 2.13559 0.00002 0.00026 -0.00085 -0.00059 2.13500 A36 2.15716 0.00014 0.00044 -0.00104 -0.00062 2.15654 A37 2.08649 -0.00009 -0.00015 0.00074 0.00059 2.08708 A38 2.03915 -0.00004 -0.00028 0.00035 0.00007 2.03922 A39 2.09909 -0.00006 -0.00013 0.00047 0.00030 2.09939 A40 2.04761 -0.00003 -0.00025 0.00029 0.00001 2.04762 A41 2.05563 -0.00021 -0.00045 -0.00060 -0.00103 2.05460 A42 2.17994 0.00024 0.00070 0.00031 0.00102 2.18096 A43 2.07887 0.00005 -0.00008 0.00303 0.00292 2.08179 A44 2.01606 -0.00006 -0.00067 0.00369 0.00299 2.01905 A45 2.03428 0.00006 0.00036 0.00118 0.00150 2.03578 A46 1.78317 0.00001 0.00028 0.00147 0.00171 1.78488 A47 1.91680 -0.00001 0.00015 -0.00304 -0.00289 1.91391 A48 1.95287 -0.00001 -0.00053 0.00223 0.00170 1.95458 A49 1.93133 -0.00006 0.00009 -0.00293 -0.00282 1.92851 A50 1.99184 0.00005 -0.00051 0.00431 0.00381 1.99565 A51 1.88640 0.00001 0.00049 -0.00213 -0.00164 1.88477 A52 1.78180 0.00014 0.00054 -0.00061 -0.00009 1.78171 A53 1.85887 -0.00013 -0.00034 -0.00162 -0.00196 1.85691 A54 1.95475 0.00001 -0.00019 0.00174 0.00157 1.95632 A55 1.96527 -0.00008 -0.00005 -0.00058 -0.00063 1.96465 A56 1.96135 0.00004 -0.00039 0.00295 0.00257 1.96392 A57 1.93441 0.00003 0.00041 -0.00193 -0.00152 1.93288 A58 1.88420 -0.00014 -0.00027 -0.00083 -0.00111 1.88310 A59 1.94520 0.00052 0.00411 -0.00592 -0.00181 1.94338 A60 1.90795 0.00003 0.00139 -0.00495 -0.00356 1.90439 D1 1.00993 0.00011 -0.00329 -0.00042 -0.00369 1.00625 D2 -0.82314 -0.00035 -0.00275 0.00242 -0.00034 -0.82348 D3 -3.04228 0.00024 -0.00187 0.00618 0.00430 -3.03797 D4 -3.10714 0.00023 0.01791 0.17552 0.19344 -2.91370 D5 -1.20042 -0.00004 0.01695 0.18360 0.20055 -0.99988 D6 0.99123 -0.00010 0.01670 0.17658 0.19326 1.18449 D7 -1.87158 0.00021 0.01102 -0.01730 -0.00628 -1.87787 D8 2.58619 0.00014 0.01131 -0.02336 -0.01203 2.57416 D9 0.34829 -0.00001 0.01069 -0.02278 -0.01211 0.33618 D10 -2.77201 0.00008 0.00619 0.01093 0.01712 -2.75489 D11 -0.66021 0.00001 0.00533 0.01348 0.01882 -0.64139 D12 1.42201 0.00005 0.00578 0.01117 0.01695 1.43896 D13 1.04731 -0.00014 -0.00502 -0.02296 -0.02796 1.01935 D14 3.11592 -0.00023 -0.00532 -0.02532 -0.03066 3.08526 D15 -1.02320 -0.00015 -0.00545 -0.02063 -0.02609 -1.04929 D16 -1.05582 0.00015 -0.00356 -0.02352 -0.02707 -1.08289 D17 1.01279 0.00006 -0.00386 -0.02589 -0.02977 0.98302 D18 -3.12633 0.00014 -0.00399 -0.02120 -0.02519 3.13167 D19 3.11628 0.00001 -0.00426 -0.02400 -0.02824 3.08805 D20 -1.09829 -0.00009 -0.00456 -0.02636 -0.03093 -1.12923 D21 1.04578 -0.00001 -0.00468 -0.02168 -0.02636 1.01941 D22 2.01215 -0.00005 0.00340 -0.02898 -0.02558 1.98657 D23 -0.12289 0.00006 0.00423 -0.02732 -0.02310 -0.14599 D24 -2.18368 -0.00006 0.00368 -0.02937 -0.02569 -2.20937 D25 -1.64719 -0.00011 -0.00358 0.01775 0.01416 -1.63303 D26 2.57205 -0.00003 -0.00364 0.01932 0.01569 2.58774 D27 0.45466 0.00002 -0.00381 0.02173 0.01791 0.47258 D28 0.45974 -0.00012 -0.00403 0.01791 0.01387 0.47362 D29 -1.60420 -0.00004 -0.00408 0.01948 0.01540 -1.58880 D30 2.56159 0.00001 -0.00426 0.02189 0.01763 2.57922 D31 2.49661 -0.00008 -0.00339 0.01521 0.01181 2.50842 D32 0.43267 -0.00001 -0.00344 0.01678 0.01334 0.44600 D33 -1.68472 0.00004 -0.00362 0.01919 0.01556 -1.66916 D34 -2.41721 -0.00003 -0.00252 0.02324 0.02073 -2.39648 D35 -0.27067 0.00004 -0.00273 0.02553 0.02281 -0.24786 D36 1.82723 -0.00011 -0.00320 0.02364 0.02044 1.84767 D37 0.19217 -0.00002 -0.00345 0.02907 0.02561 0.21778 D38 -2.92487 -0.00005 -0.00314 0.01018 0.00703 -2.91784 D39 -1.86892 -0.00005 -0.00307 0.02735 0.02430 -1.84463 D40 1.29722 -0.00008 -0.00276 0.00846 0.00571 1.30294 D41 2.27225 0.00003 -0.00294 0.02503 0.02210 2.29436 D42 -0.84479 0.00000 -0.00262 0.00614 0.00352 -0.84127 D43 0.54862 -0.00014 -0.00003 -0.01302 -0.01305 0.53558 D44 -1.50169 -0.00008 -0.00035 -0.00912 -0.00946 -1.51115 D45 2.68659 -0.00008 -0.00073 -0.00584 -0.00657 2.68002 D46 2.64022 -0.00002 -0.00042 -0.01106 -0.01148 2.62874 D47 0.58990 0.00004 -0.00075 -0.00715 -0.00789 0.58202 D48 -1.50501 0.00004 -0.00113 -0.00387 -0.00500 -1.51000 D49 -1.54284 -0.00004 -0.00001 -0.00802 -0.00803 -1.55087 D50 2.69003 0.00002 -0.00034 -0.00411 -0.00444 2.68560 D51 0.59512 0.00002 -0.00072 -0.00083 -0.00154 0.59358 D52 -3.11422 0.00002 0.00043 -0.00639 -0.00596 -3.12018 D53 0.02427 -0.00008 -0.00045 -0.01028 -0.01073 0.01354 D54 0.00135 0.00004 0.00009 0.01366 0.01374 0.01509 D55 3.13984 -0.00006 -0.00080 0.00978 0.00897 -3.13438 D56 3.09214 -0.00001 -0.00055 -0.00143 -0.00198 3.09016 D57 -0.04921 -0.00000 -0.00036 0.00109 0.00073 -0.04848 D58 -0.02514 -0.00004 -0.00024 -0.02015 -0.02038 -0.04552 D59 3.11670 -0.00003 -0.00005 -0.01762 -0.01767 3.09903 D60 0.01717 -0.00003 -0.00012 -0.00171 -0.00182 0.01535 D61 -3.13272 -0.00005 -0.00056 -0.00263 -0.00319 -3.13590 D62 -3.12109 0.00008 0.00083 0.00247 0.00329 -3.11780 D63 0.01221 0.00006 0.00039 0.00154 0.00193 0.01414 D64 -0.01308 0.00002 0.00033 -0.00371 -0.00339 -0.01647 D65 -3.12387 -0.00002 -0.00002 -0.00538 -0.00540 -3.12927 D66 3.13693 0.00004 0.00078 -0.00278 -0.00201 3.13492 D67 0.02614 -0.00000 0.00043 -0.00445 -0.00402 0.02211 D68 -0.01110 -0.00002 -0.00051 -0.00329 -0.00379 -0.01489 D69 3.10047 0.00002 -0.00016 -0.00166 -0.00182 3.09865 D70 -0.38068 0.00004 -0.00180 0.00705 0.00526 -0.37542 D71 -2.93549 -0.00006 -0.00124 -0.00687 -0.00812 -2.94361 D72 2.78967 -0.00000 -0.00214 0.00552 0.00339 2.79306 D73 0.23486 -0.00011 -0.00158 -0.00840 -0.00999 0.22487 D74 0.02924 0.00003 0.00043 0.01460 0.01504 0.04427 D75 -3.11262 0.00002 0.00023 0.01188 0.01211 -3.10051 D76 -0.59871 0.00010 0.00235 -0.00383 -0.00146 -0.60017 D77 1.38785 -0.00001 0.00224 -0.00629 -0.00405 1.38380 D78 -2.69596 -0.00000 0.00244 -0.00697 -0.00452 -2.70048 D79 1.44117 0.00007 0.00272 -0.00783 -0.00510 1.43607 D80 -2.85546 -0.00004 0.00260 -0.01028 -0.00769 -2.86315 D81 -0.65608 -0.00004 0.00281 -0.01097 -0.00816 -0.66424 D82 -2.70991 0.00008 0.00307 -0.00973 -0.00665 -2.71656 D83 -0.72335 -0.00003 0.00295 -0.01219 -0.00924 -0.73259 D84 1.47603 -0.00002 0.00316 -0.01287 -0.00971 1.46632 D85 2.95807 -0.00004 0.01116 -0.04526 -0.03412 2.92395 D86 1.01904 -0.00009 0.01073 -0.04336 -0.03262 0.98642 D87 -1.19480 -0.00010 0.01096 -0.04530 -0.03434 -1.22914 Item Value Threshold Converged? Maximum Force 0.000529 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.318491 0.001800 NO RMS Displacement 0.051971 0.001200 NO Predicted change in Energy=-2.053842D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.127233 -0.024324 -0.000716 2 8 0 0.133926 0.274726 1.568185 3 6 0 1.355879 0.318095 2.334611 4 6 0 1.002677 0.068296 3.796329 5 8 0 0.346382 -1.200217 3.938503 6 6 0 1.145107 -2.106774 4.684138 7 7 0 1.098284 -3.430766 4.040283 8 6 0 0.594670 -3.621444 2.794037 9 6 0 0.550476 -4.869936 2.251171 10 6 0 1.038038 -5.942230 3.065835 11 7 0 1.531556 -5.771305 4.280128 12 6 0 1.615058 -4.519949 4.819544 13 8 0 2.094667 -4.258417 5.918953 14 7 0 1.034983 -7.218431 2.574646 15 1 0 0.415245 -7.452805 1.813029 16 1 0 1.220134 -7.948577 3.249943 17 1 0 0.155474 -5.032197 1.255647 18 1 0 0.234847 -2.737206 2.282417 19 6 0 2.548958 -1.487433 4.736823 20 6 0 2.244134 0.013151 4.701676 21 8 0 1.839449 0.518279 5.969710 22 1 0 2.538770 0.312020 6.609725 23 1 0 3.079594 0.603830 4.295140 24 1 0 3.116976 -1.784773 3.847208 25 1 0 3.106447 -1.812802 5.617069 26 1 0 0.734760 -2.231038 5.689773 27 1 0 0.312995 0.843432 4.144728 28 1 0 2.053787 -0.440172 1.965998 29 1 0 1.807908 1.308974 2.214496 30 8 0 0.863840 -1.467711 -0.039250 31 1 0 1.125311 -1.707463 -0.944170 32 8 0 1.274271 0.919008 -0.664894 33 1 0 0.847356 1.635635 -1.164006 34 8 0 -1.197988 0.109387 -0.630181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.597162 0.000000 3 C 2.660935 1.443073 0.000000 4 C 3.897761 2.400411 1.524392 0.000000 5 O 4.116819 2.799822 2.428337 1.435292 0.000000 6 C 5.226903 4.050085 3.383000 2.353597 1.419781 7 N 5.373682 4.557623 4.126697 3.508859 2.356070 8 C 4.579128 4.110370 4.038623 3.845159 2.689571 9 C 5.360045 5.206489 5.250837 5.194048 4.044204 10 C 6.727178 6.458399 6.310894 6.054858 4.870999 11 N 7.302434 6.772186 6.395052 5.883428 4.734575 12 C 6.757158 5.979465 5.445065 4.740673 3.661475 13 O 7.539285 6.582027 5.859844 4.941500 4.041197 14 N 7.694913 7.613952 7.547172 7.388501 6.209121 15 H 7.652121 7.736525 7.844981 7.800354 6.604336 16 H 8.634524 8.463502 8.318300 8.038413 6.839439 17 H 5.163143 5.316162 5.588449 5.760890 4.681692 18 H 3.547395 3.097103 3.254888 3.279076 2.262166 19 C 5.518126 4.356358 3.233263 2.386589 2.360329 20 C 5.157050 3.786841 2.546563 1.537500 2.378267 21 O 6.234749 4.726685 3.672582 2.371972 3.050947 22 H 7.044613 5.585857 4.435749 3.214681 3.772115 23 H 5.250276 4.027600 2.626122 2.202088 3.294272 24 H 5.181145 4.281830 3.132326 2.811888 2.833061 25 H 6.605595 5.439405 4.287160 3.358492 3.287979 26 H 6.133542 4.860796 4.259222 2.990626 2.068907 27 H 4.239365 2.644630 2.154091 1.094476 2.054299 28 H 2.784332 2.086912 1.094495 2.171056 2.717293 29 H 3.083750 2.071136 1.095719 2.165612 3.377025 30 O 1.620938 2.480464 3.011049 4.134037 4.020178 31 H 2.172377 3.350201 3.860887 5.063665 4.970365 32 O 1.626869 2.588847 3.060194 4.549724 5.152024 33 H 2.151112 3.134633 3.772907 5.204383 5.859064 34 O 1.473199 2.575683 3.918646 4.943543 4.997301 6 7 8 9 10 6 C 0.000000 7 N 1.472989 0.000000 8 C 2.483886 1.357614 0.000000 9 C 3.729340 2.360556 1.362126 0.000000 10 C 4.164264 2.694556 2.378339 1.432205 0.000000 11 N 3.706934 2.392358 2.776351 2.427273 1.321848 12 C 2.462236 1.435487 2.439505 2.802208 2.330522 13 O 2.656314 2.281926 3.524319 4.026302 3.477352 14 N 5.530924 4.061835 3.630472 2.419672 1.367466 15 H 6.111957 4.648011 3.959027 2.623256 2.058939 16 H 6.015747 4.588039 4.395809 3.305150 2.022988 17 H 4.614328 3.347786 2.133017 1.083247 2.209946 18 H 2.644670 2.077653 1.083099 2.156185 3.395738 19 C 1.535304 2.523126 3.485349 4.649055 4.992023 20 C 2.387938 3.689305 4.423810 5.719964 6.292631 21 O 3.004281 4.457237 5.363924 6.672469 7.128318 22 H 3.391275 4.762927 5.814735 7.057122 7.343500 23 H 3.352750 4.502056 5.126510 6.366817 6.966351 24 H 2.166195 2.611836 3.293107 4.318852 4.713489 25 H 2.191720 3.022711 4.189239 5.216160 5.276295 26 H 1.093219 2.071790 3.215298 4.338402 4.555214 27 H 3.112409 4.346994 4.673203 6.023664 6.909046 28 H 3.315350 3.762885 3.596549 4.686585 5.702108 29 H 4.266822 5.128567 5.110463 6.305664 7.341487 30 O 4.774714 4.533336 3.569108 4.113315 5.449149 31 H 5.642490 5.274019 4.233095 4.532314 5.832753 32 O 6.146883 6.410164 5.748197 6.522207 7.813497 33 H 6.949465 7.267462 6.585350 7.353504 8.680550 34 O 6.216385 6.294346 5.371964 6.012734 7.435215 11 12 13 14 15 11 N 0.000000 12 C 1.365223 0.000000 13 O 2.300364 1.227650 0.000000 14 N 2.291163 3.557788 4.590098 0.000000 15 H 3.187503 4.368104 5.466552 1.009489 0.000000 16 H 2.428740 3.791451 4.637424 1.011642 1.719988 17 H 3.404023 3.885119 5.109367 2.700540 2.497498 18 H 3.857209 3.394138 4.358601 4.561469 4.742335 19 C 4.426651 3.174140 3.046664 6.309632 6.977605 20 C 5.843406 4.578059 4.444141 7.634270 8.211554 21 O 6.519843 5.172714 4.783778 8.487067 9.101897 22 H 6.591536 5.235066 4.643628 8.674729 9.370708 23 H 6.560411 5.354716 5.219990 8.266094 8.841324 24 H 4.312008 3.268391 3.384694 5.956404 6.600290 25 H 4.465136 3.192011 2.663807 6.539735 7.315937 26 H 3.893004 2.602180 2.451966 5.887974 6.511382 27 H 6.727405 5.560270 5.687802 8.245003 8.618285 28 H 5.835145 4.997979 5.496046 6.881368 7.203142 29 H 7.380620 6.387473 6.693360 8.569933 8.880848 30 O 6.133824 5.786914 6.693516 6.319219 6.281205 31 H 6.631225 6.431978 7.385762 6.539189 6.412121 32 O 8.323445 7.731588 8.415808 8.761838 8.772986 33 H 9.217890 8.618785 9.298599 9.612867 9.573359 34 O 8.132902 7.683976 8.532904 8.303855 8.109165 16 17 18 19 20 16 H 0.000000 17 H 3.689985 0.000000 18 H 5.391223 2.515461 0.000000 19 C 6.761875 5.514771 3.597381 0.000000 20 C 8.157525 6.457023 4.177859 1.531635 0.000000 21 O 8.914501 7.474353 5.173882 2.458922 1.423669 22 H 9.014677 7.931388 5.773338 2.597287 1.953659 23 H 8.814403 7.039446 4.827646 2.202281 1.100985 24 H 6.476667 5.102200 3.415021 1.096571 2.173591 25 H 6.841725 6.172095 4.496723 1.091555 2.217122 26 H 6.235272 5.276698 3.480832 2.179995 2.879397 27 H 8.883860 6.549399 4.036741 3.283754 2.174593 28 H 7.662874 5.019451 2.947038 3.003235 2.779509 29 H 9.333803 6.622717 4.341740 3.838122 2.838224 30 O 7.276494 3.857992 2.719814 5.064670 5.155050 31 H 7.520045 4.102881 3.502023 5.860790 6.007317 32 O 9.693448 6.352718 4.809880 6.049325 5.528226 33 H 10.558363 7.126949 5.601316 6.889759 6.244171 34 O 9.264635 5.641285 4.317330 6.737520 6.347138 21 22 23 24 25 21 O 0.000000 22 H 0.970160 0.000000 23 H 2.085536 2.394775 0.000000 24 H 3.382475 3.516015 2.430528 0.000000 25 H 2.676486 2.412984 2.754692 1.770114 0.000000 26 H 2.976146 3.250831 3.934428 3.044528 2.409379 27 H 2.401321 3.363433 2.781025 3.854645 4.126347 28 H 4.122412 4.729186 2.750841 2.545049 4.040115 29 H 3.837685 4.565754 2.538404 3.735060 4.796789 30 O 6.403402 7.083904 5.290348 4.503521 6.094450 31 H 7.298333 7.945912 6.050758 5.189413 6.854623 32 O 6.670681 7.408608 5.287766 5.573604 7.091030 33 H 7.288528 8.064969 5.987469 6.477857 7.935880 34 O 7.276797 8.149887 6.542245 6.500290 7.826309 26 27 28 29 30 26 H 0.000000 27 H 3.466614 0.000000 28 H 4.337457 3.069994 0.000000 29 H 5.075517 2.485415 1.783737 0.000000 30 O 5.781092 4.811494 2.548103 3.698731 0.000000 31 H 6.666023 5.750114 3.307140 4.420634 0.971972 32 O 7.113062 4.905326 3.062125 2.954273 2.501262 33 H 7.870077 5.394051 3.944791 3.527555 3.300924 34 O 7.011057 5.061783 4.197166 4.308899 2.662249 31 32 33 34 31 H 0.000000 32 O 2.645474 0.000000 33 H 3.361829 0.972072 0.000000 34 O 2.966017 2.601683 2.607265 0.000000 Stoichiometry C9H14N3O7P Framework group C1[X(C9H14N3O7P)] Deg. of freedom 96 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 3.272880 -1.267743 -0.078473 2 8 0 2.642244 0.119779 -0.555971 3 6 0 2.069698 1.061867 0.375222 4 6 0 1.103602 1.955124 -0.394533 5 8 0 0.085075 1.160943 -1.020586 6 6 0 -1.189410 1.427974 -0.454758 7 7 0 -1.905675 0.155547 -0.260875 8 6 0 -1.292616 -1.051875 -0.357865 9 6 0 -2.003835 -2.202033 -0.194493 10 6 0 -3.406110 -2.059551 0.059543 11 7 0 -4.016014 -0.890894 0.157223 12 6 0 -3.306356 0.268675 0.032247 13 8 0 -3.776160 1.396914 0.148369 14 7 0 -4.174854 -3.174764 0.247418 15 1 0 -3.850277 -4.063254 -0.105150 16 1 0 -5.175108 -3.023436 0.244077 17 1 0 -1.523319 -3.170331 -0.264690 18 1 0 -0.231754 -1.034259 -0.575499 19 6 0 -0.920642 2.197667 0.846200 20 6 0 0.370277 2.953158 0.516549 21 8 0 0.136584 4.117375 -0.268831 22 1 0 -0.492097 4.679337 0.210930 23 1 0 0.955652 3.200296 1.415674 24 1 0 -0.752165 1.489103 1.665969 25 1 0 -1.759470 2.839282 1.122226 26 1 0 -1.790385 2.025500 -1.145352 27 1 0 1.645076 2.487704 -1.182596 28 1 0 1.552051 0.525542 1.176669 29 1 0 2.879332 1.659135 0.809231 30 8 0 2.005782 -1.932739 0.682895 31 1 0 2.275253 -2.701346 1.213327 32 8 0 4.243791 -0.934284 1.183605 33 1 0 5.170664 -1.021254 0.903843 34 8 0 3.929124 -2.029379 -1.155307 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4053493 0.2076007 0.1460224 Standard basis: 6-31G(d) (6D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 332 symmetry adapted basis functions of A symmetry. 332 basis functions, 640 primitive gaussians, 332 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1853.2304405889 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 332 RedAO= T EigKep= 1.16D-03 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-13362/484748/Gau-9705.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 -0.001044 0.000096 -0.000127 Ang= -0.12 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) = -1383.63495922 A.U. after 12 cycles NFock= 12 Conv=0.37D-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 -0.001119333 -0.000705699 0.000734669 2 8 0.000630533 -0.000481156 -0.001136173 3 6 -0.000150863 0.000167963 0.000316690 4 6 -0.000574217 -0.000549057 -0.000670508 5 8 0.000455596 0.000096025 -0.000180723 6 6 -0.000566833 0.000652100 -0.000031818 7 7 0.000278509 0.000076454 -0.000468122 8 6 -0.000354949 0.000341491 -0.000057304 9 6 0.000102790 -0.000349946 -0.000124072 10 6 0.000021060 0.000523097 0.000617904 11 7 0.000114841 -0.000433409 -0.000392809 12 6 0.000000829 0.000248299 0.000776339 13 8 -0.000171852 0.000012649 -0.000455087 14 7 -0.000139458 -0.000555959 -0.000230380 15 1 0.000148608 0.000170002 0.000160522 16 1 -0.000023586 0.000327541 -0.000038203 17 1 -0.000001037 0.000178763 -0.000006753 18 1 0.000092985 -0.000513262 0.000514144 19 6 0.000062120 -0.000218172 -0.000674601 20 6 -0.000151051 0.000379674 0.000893838 21 8 0.000224921 -0.000215758 -0.000345616 22 1 0.000067274 0.000059756 0.000115175 23 1 0.000033681 -0.000150290 -0.000143125 24 1 0.000211869 -0.000029000 0.000135745 25 1 -0.000125148 0.000122856 0.000199027 26 1 0.000134296 -0.000341668 -0.000026268 27 1 0.000115559 -0.000042098 0.000037291 28 1 -0.000083497 -0.000164693 -0.000063988 29 1 0.000114320 0.000008881 0.000145886 30 8 0.000065363 0.001282934 -0.000071026 31 1 -0.000315196 -0.000425547 0.000447945 32 8 0.000571295 0.000449658 -0.000144916 33 1 0.000113899 0.000235212 0.000090809 34 8 0.000216672 -0.000157640 0.000075506 ------------------------------------------------------------------- Cartesian Forces: Max 0.001282934 RMS 0.000385251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001238483 RMS 0.000246958 Search for a local minimum. Step number 51 out of a maximum of 192 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 42 43 44 45 46 47 48 49 50 51 DE= 1.21D-04 DEPred=-2.05D-05 R=-5.88D+00 Trust test=-5.88D+00 RLast= 3.70D-01 DXMaxT set to 5.95D-02 ITU= -1 -1 1 1 1 1 0 -1 1 -1 0 -1 -1 0 0 -1 1 1 -1 1 ITU= -1 1 1 1 1 -1 1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00019 0.00112 0.00286 0.00334 0.00380 Eigenvalues --- 0.00607 0.00774 0.00920 0.01205 0.01490 Eigenvalues --- 0.01653 0.01816 0.02013 0.02209 0.02319 Eigenvalues --- 0.02516 0.02676 0.02970 0.03150 0.03653 Eigenvalues --- 0.04401 0.05308 0.05396 0.05636 0.05828 Eigenvalues --- 0.06105 0.06258 0.06556 0.06832 0.06962 Eigenvalues --- 0.07581 0.07752 0.08284 0.09267 0.11323 Eigenvalues --- 0.12405 0.13392 0.13779 0.13934 0.14510 Eigenvalues --- 0.15342 0.15816 0.15943 0.16016 0.16044 Eigenvalues --- 0.16205 0.16449 0.16878 0.17488 0.19030 Eigenvalues --- 0.19587 0.21457 0.22023 0.22315 0.22659 Eigenvalues --- 0.23550 0.24772 0.25094 0.25220 0.25476 Eigenvalues --- 0.28112 0.29501 0.30499 0.30930 0.32108 Eigenvalues --- 0.34071 0.34077 0.34133 0.34192 0.34337 Eigenvalues --- 0.34382 0.34658 0.35297 0.35785 0.36656 Eigenvalues --- 0.37227 0.39713 0.41462 0.42211 0.43279 Eigenvalues --- 0.43675 0.45224 0.45657 0.45894 0.46343 Eigenvalues --- 0.47414 0.48607 0.48830 0.50693 0.51614 Eigenvalues --- 0.52683 0.52986 0.56935 0.63036 0.75494 Eigenvalues --- 0.89962 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-2.46510704D-04. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 4 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.27628 0.34332 0.38040 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03548536 RMS(Int)= 0.00089099 Iteration 2 RMS(Cart)= 0.00097691 RMS(Int)= 0.00000481 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000476 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000476 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01820 -0.00124 -0.00275 0.00000 -0.00275 3.01545 R2 3.06313 -0.00089 -0.00306 0.00000 -0.00306 3.06007 R3 3.07434 0.00090 0.00050 0.00000 0.00050 3.07483 R4 2.78394 -0.00024 0.00003 0.00000 0.00003 2.78397 R5 2.72701 -0.00014 -0.00080 0.00000 -0.00080 2.72621 R6 2.88068 -0.00034 -0.00198 0.00000 -0.00198 2.87870 R7 2.06830 0.00008 0.00035 0.00000 0.00035 2.06864 R8 2.07061 0.00004 0.00004 0.00000 0.00004 2.07065 R9 2.71231 -0.00016 -0.00078 0.00000 -0.00078 2.71153 R10 2.90545 0.00021 0.00180 0.00000 0.00180 2.90725 R11 2.06826 -0.00009 0.00006 0.00000 0.00006 2.06832 R12 2.68300 0.00005 -0.00193 0.00000 -0.00193 2.68107 R13 2.78355 -0.00015 0.00070 0.00000 0.00070 2.78425 R14 2.90130 -0.00000 -0.00090 0.00000 -0.00090 2.90040 R15 2.06589 -0.00004 0.00045 0.00000 0.00045 2.06634 R16 2.56552 -0.00041 -0.00051 0.00000 -0.00051 2.56500 R17 2.71268 0.00003 0.00006 0.00000 0.00006 2.71274 R18 2.57405 -0.00005 0.00013 0.00000 0.00013 2.57418 R19 2.04676 -0.00069 -0.00065 0.00000 -0.00065 2.04611 R20 2.70647 -0.00002 0.00019 0.00000 0.00019 2.70666 R21 2.04704 -0.00002 -0.00006 0.00000 -0.00006 2.04698 R22 2.49793 -0.00032 -0.00068 0.00000 -0.00068 2.49725 R23 2.58414 0.00009 0.00111 0.00000 0.00111 2.58524 R24 2.57990 0.00017 0.00080 0.00000 0.00080 2.58069 R25 2.31992 -0.00047 -0.00069 0.00000 -0.00069 2.31923 R26 1.90766 -0.00025 -0.00018 0.00000 -0.00018 1.90748 R27 1.91173 -0.00027 -0.00013 0.00000 -0.00013 1.91160 R28 2.89437 -0.00026 0.00048 0.00000 0.00047 2.89485 R29 2.07222 0.00001 -0.00003 0.00000 -0.00003 2.07219 R30 2.06274 0.00006 -0.00027 0.00000 -0.00027 2.06247 R31 2.69034 -0.00034 -0.00109 0.00000 -0.00109 2.68925 R32 2.08056 -0.00000 -0.00006 0.00000 -0.00006 2.08050 R33 1.83334 0.00011 0.00014 0.00000 0.00014 1.83348 R34 1.83676 -0.00040 -0.00061 0.00000 -0.00061 1.83615 R35 1.83695 0.00008 -0.00013 0.00000 -0.00013 1.83682 A1 1.76010 -0.00086 -0.00408 0.00000 -0.00409 1.75602 A2 1.86451 -0.00036 -0.00553 0.00000 -0.00554 1.85897 A3 1.98941 0.00035 0.00484 0.00000 0.00484 1.99425 A4 1.75811 0.00037 0.00458 0.00000 0.00459 1.76270 A5 2.07082 0.00014 -0.00376 0.00000 -0.00376 2.06707 A6 1.99015 0.00022 0.00283 0.00000 0.00283 1.99298 A7 2.13044 0.00036 0.00250 0.00000 0.00250 2.13294 A8 1.88404 0.00005 -0.00087 0.00000 -0.00087 1.88318 A9 1.91799 0.00000 0.00095 0.00000 0.00095 1.91894 A10 1.89472 0.00002 0.00095 0.00000 0.00095 1.89567 A11 1.93602 0.00012 -0.00157 0.00000 -0.00157 1.93445 A12 1.92718 -0.00026 0.00014 0.00000 0.00014 1.92732 A13 1.90343 0.00007 0.00044 0.00000 0.00044 1.90387 A14 1.92384 0.00041 -0.00152 0.00000 -0.00152 1.92232 A15 1.96430 -0.00022 0.00084 0.00000 0.00083 1.96513 A16 1.91260 -0.00008 -0.00016 0.00000 -0.00015 1.91245 A17 1.85374 -0.00006 0.00173 0.00000 0.00175 1.85549 A18 1.88206 -0.00002 0.00219 0.00000 0.00218 1.88424 A19 1.92492 -0.00002 -0.00299 0.00000 -0.00299 1.92194 A20 1.93811 -0.00004 -0.00091 0.00000 -0.00087 1.93724 A21 1.90338 0.00032 -0.00060 0.00000 -0.00061 1.90278 A22 1.84923 0.00003 -0.00024 0.00000 -0.00022 1.84900 A23 1.92252 0.00012 0.00326 0.00000 0.00326 1.92578 A24 1.98959 -0.00022 -0.00096 0.00000 -0.00097 1.98863 A25 1.86292 -0.00025 -0.00099 0.00000 -0.00099 1.86193 A26 1.93639 0.00003 -0.00026 0.00000 -0.00026 1.93613 A27 2.14039 0.00046 0.00015 0.00000 0.00016 2.14054 A28 2.01892 -0.00059 -0.00089 0.00000 -0.00088 2.01804 A29 2.12386 0.00013 0.00057 0.00000 0.00058 2.12444 A30 2.10206 -0.00004 -0.00002 0.00000 -0.00001 2.10204 A31 2.02884 -0.00012 -0.00148 0.00000 -0.00148 2.02735 A32 2.15226 0.00017 0.00151 0.00000 0.00151 2.15378 A33 2.03588 -0.00009 -0.00040 0.00000 -0.00040 2.03548 A34 2.11226 -0.00014 -0.00018 0.00000 -0.00018 2.11208 A35 2.13500 0.00022 0.00059 0.00000 0.00059 2.13559 A36 2.15654 0.00026 0.00073 0.00000 0.00074 2.15728 A37 2.08708 -0.00015 -0.00053 0.00000 -0.00053 2.08656 A38 2.03922 -0.00011 -0.00023 0.00000 -0.00024 2.03899 A39 2.09939 -0.00025 -0.00030 0.00000 -0.00030 2.09910 A40 2.04762 -0.00001 -0.00018 0.00000 -0.00018 2.04744 A41 2.05460 -0.00012 0.00046 0.00000 0.00046 2.05505 A42 2.18096 0.00014 -0.00027 0.00000 -0.00027 2.18069 A43 2.08179 -0.00004 -0.00222 0.00000 -0.00221 2.07958 A44 2.01905 -0.00021 -0.00265 0.00000 -0.00264 2.01641 A45 2.03578 0.00019 -0.00089 0.00000 -0.00089 2.03490 A46 1.78488 -0.00008 -0.00119 0.00000 -0.00118 1.78371 A47 1.91391 0.00013 0.00215 0.00000 0.00215 1.91606 A48 1.95458 -0.00001 -0.00153 0.00000 -0.00153 1.95305 A49 1.92851 0.00021 0.00205 0.00000 0.00205 1.93056 A50 1.99565 -0.00021 -0.00299 0.00000 -0.00299 1.99266 A51 1.88477 -0.00002 0.00156 0.00000 0.00157 1.88633 A52 1.78171 0.00004 0.00040 0.00000 0.00041 1.78212 A53 1.85691 0.00011 0.00117 0.00000 0.00117 1.85808 A54 1.95632 -0.00005 -0.00123 0.00000 -0.00124 1.95509 A55 1.96465 -0.00011 0.00039 0.00000 0.00039 1.96504 A56 1.96392 -0.00001 -0.00207 0.00000 -0.00208 1.96184 A57 1.93288 0.00003 0.00138 0.00000 0.00138 1.93426 A58 1.88310 0.00014 0.00061 0.00000 0.00061 1.88371 A59 1.94338 0.00073 0.00403 0.00000 0.00403 1.94742 A60 1.90439 0.00030 0.00352 0.00000 0.00352 1.90791 D1 1.00625 -0.00000 0.00058 0.00000 0.00057 1.00682 D2 -0.82348 0.00001 -0.00138 0.00000 -0.00138 -0.82486 D3 -3.03797 -0.00023 -0.00418 0.00000 -0.00418 -3.04215 D4 -2.91370 -0.00011 -0.12610 0.00000 -0.12611 -3.03981 D5 -0.99988 -0.00063 -0.13181 0.00000 -0.13181 -1.13169 D6 1.18449 0.00004 -0.12679 0.00000 -0.12679 1.05770 D7 -1.87787 -0.00028 0.01212 0.00000 0.01212 -1.86575 D8 2.57416 0.00061 0.01642 0.00000 0.01642 2.59058 D9 0.33618 0.00004 0.01611 0.00000 0.01611 0.35230 D10 -2.75489 -0.00030 -0.00584 0.00000 -0.00584 -2.76073 D11 -0.64139 -0.00012 -0.00772 0.00000 -0.00772 -0.64911 D12 1.43896 -0.00003 -0.00605 0.00000 -0.00605 1.43292 D13 1.01935 0.00022 0.01674 0.00000 0.01673 1.03608 D14 3.08526 0.00028 0.01844 0.00000 0.01845 3.10371 D15 -1.04929 0.00005 0.01507 0.00000 0.01507 -1.03421 D16 -1.08289 0.00011 0.01706 0.00000 0.01705 -1.06584 D17 0.98302 0.00017 0.01876 0.00000 0.01877 1.00179 D18 3.13167 -0.00006 0.01539 0.00000 0.01539 -3.13613 D19 3.08805 0.00012 0.01745 0.00000 0.01744 3.10549 D20 -1.12923 0.00018 0.01916 0.00000 0.01916 -1.11007 D21 1.01941 -0.00005 0.01578 0.00000 0.01578 1.03520 D22 1.98657 0.00005 0.02169 0.00000 0.02169 2.00826 D23 -0.14599 0.00012 0.02048 0.00000 0.02048 -0.12551 D24 -2.20937 0.00018 0.02195 0.00000 0.02195 -2.18742 D25 -1.63303 -0.00028 -0.01279 0.00000 -0.01279 -1.64582 D26 2.58774 -0.00022 -0.01388 0.00000 -0.01388 2.57386 D27 0.47258 -0.00029 -0.01561 0.00000 -0.01561 0.45697 D28 0.47362 0.00006 -0.01303 0.00000 -0.01303 0.46059 D29 -1.58880 0.00011 -0.01411 0.00000 -0.01412 -1.60291 D30 2.57922 0.00004 -0.01585 0.00000 -0.01585 2.56338 D31 2.50842 -0.00001 -0.01100 0.00000 -0.01100 2.49742 D32 0.44600 0.00005 -0.01209 0.00000 -0.01208 0.43392 D33 -1.66916 -0.00003 -0.01382 0.00000 -0.01381 -1.68297 D34 -2.39648 -0.00012 -0.01787 0.00000 -0.01787 -2.41435 D35 -0.24786 -0.00018 -0.01950 0.00000 -0.01950 -0.26736 D36 1.84767 -0.00006 -0.01818 0.00000 -0.01818 1.82949 D37 0.21778 -0.00020 -0.01999 0.00000 -0.01999 0.19779 D38 -2.91784 -0.00012 -0.00678 0.00000 -0.00678 -2.92462 D39 -1.84463 -0.00032 -0.01868 0.00000 -0.01868 -1.86331 D40 1.30294 -0.00024 -0.00547 0.00000 -0.00547 1.29747 D41 2.29436 -0.00004 -0.01701 0.00000 -0.01701 2.27735 D42 -0.84127 0.00004 -0.00380 0.00000 -0.00380 -0.84506 D43 0.53558 0.00021 0.01035 0.00000 0.01035 0.54593 D44 -1.51115 -0.00003 0.00769 0.00000 0.00769 -1.50346 D45 2.68002 -0.00010 0.00526 0.00000 0.00527 2.68529 D46 2.62874 0.00050 0.00888 0.00000 0.00889 2.63762 D47 0.58202 0.00025 0.00622 0.00000 0.00622 0.58823 D48 -1.51000 0.00019 0.00380 0.00000 0.00380 -1.50621 D49 -1.55087 0.00004 0.00672 0.00000 0.00672 -1.54415 D50 2.68560 -0.00021 0.00405 0.00000 0.00405 2.68965 D51 0.59358 -0.00027 0.00163 0.00000 0.00163 0.59521 D52 -3.12018 -0.00002 0.00444 0.00000 0.00444 -3.11574 D53 0.01354 -0.00005 0.00723 0.00000 0.00723 0.02077 D54 0.01509 -0.00011 -0.00957 0.00000 -0.00957 0.00552 D55 -3.13438 -0.00014 -0.00678 0.00000 -0.00678 -3.14116 D56 3.09016 0.00004 0.00107 0.00000 0.00107 3.09123 D57 -0.04848 -0.00007 -0.00073 0.00000 -0.00073 -0.04921 D58 -0.04552 0.00013 0.01415 0.00000 0.01415 -0.03137 D59 3.09903 0.00001 0.01235 0.00000 0.01235 3.11137 D60 0.01535 0.00005 0.00119 0.00000 0.00119 0.01654 D61 -3.13590 0.00002 0.00184 0.00000 0.00184 -3.13406 D62 -3.11780 0.00009 -0.00179 0.00000 -0.00179 -3.11959 D63 0.01414 0.00006 -0.00115 0.00000 -0.00114 0.01300 D64 -0.01647 -0.00001 0.00257 0.00000 0.00257 -0.01389 D65 -3.12927 -0.00001 0.00380 0.00000 0.00380 -3.12547 D66 3.13492 0.00002 0.00192 0.00000 0.00192 3.13684 D67 0.02211 0.00002 0.00315 0.00000 0.00315 0.02526 D68 -0.01489 0.00004 0.00237 0.00000 0.00237 -0.01252 D69 3.09865 0.00004 0.00117 0.00000 0.00117 3.09981 D70 -0.37542 -0.00001 -0.00516 0.00000 -0.00517 -0.38058 D71 -2.94361 0.00004 0.00514 0.00000 0.00515 -2.93846 D72 2.79306 -0.00001 -0.00404 0.00000 -0.00404 2.78902 D73 0.22487 0.00003 0.00627 0.00000 0.00627 0.23114 D74 0.04427 -0.00010 -0.01030 0.00000 -0.01030 0.03397 D75 -3.10051 0.00002 -0.00835 0.00000 -0.00835 -3.10886 D76 -0.60017 -0.00013 0.00226 0.00000 0.00226 -0.59791 D77 1.38380 -0.00003 0.00400 0.00000 0.00400 1.38780 D78 -2.70048 -0.00009 0.00450 0.00000 0.00449 -2.69598 D79 1.43607 0.00007 0.00500 0.00000 0.00500 1.44106 D80 -2.86315 0.00017 0.00674 0.00000 0.00674 -2.85641 D81 -0.66424 0.00011 0.00723 0.00000 0.00723 -0.65701 D82 -2.71656 0.00004 0.00646 0.00000 0.00646 -2.71010 D83 -0.73259 0.00015 0.00820 0.00000 0.00820 -0.72438 D84 1.46632 0.00009 0.00870 0.00000 0.00870 1.47501 D85 2.92395 0.00005 0.03216 0.00000 0.03217 2.95612 D86 0.98642 -0.00001 0.03085 0.00000 0.03084 1.01727 D87 -1.22914 0.00006 0.03221 0.00000 0.03221 -1.19693 Item Value Threshold Converged? Maximum Force 0.001238 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.200130 0.001800 NO RMS Displacement 0.035223 0.001200 NO Predicted change in Energy=-1.246591D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.133385 0.031907 -0.016505 2 8 0 0.142995 0.301796 1.556185 3 6 0 1.363353 0.322977 2.325283 4 6 0 1.003629 0.057505 3.781546 5 8 0 0.354610 -1.216151 3.905869 6 6 0 1.141760 -2.115303 4.670592 7 7 0 1.102603 -3.445343 4.037937 8 6 0 0.595451 -3.650616 2.795747 9 6 0 0.554123 -4.904821 2.265807 10 6 0 1.047386 -5.966762 3.090711 11 7 0 1.540606 -5.782562 4.302788 12 6 0 1.615851 -4.525741 4.831680 13 8 0 2.086884 -4.253008 5.931666 14 7 0 1.051502 -7.247805 2.610628 15 1 0 0.429419 -7.491314 1.853930 16 1 0 1.235985 -7.969361 3.295174 17 1 0 0.157788 -5.078331 1.272749 18 1 0 0.233446 -2.772004 2.276761 19 6 0 2.545171 -1.497230 4.734756 20 6 0 2.240067 0.003449 4.695402 21 8 0 1.829417 0.511103 5.959855 22 1 0 2.537766 0.331594 6.598113 23 1 0 3.078268 0.591620 4.290967 24 1 0 3.123354 -1.796887 3.852517 25 1 0 3.091516 -1.819041 5.623085 26 1 0 0.720055 -2.231875 5.672703 27 1 0 0.308602 0.826232 4.133596 28 1 0 2.054593 -0.438352 1.949936 29 1 0 1.826268 1.310493 2.219605 30 8 0 0.858626 -1.414731 -0.075261 31 1 0 1.019407 -1.696943 -0.991018 32 8 0 1.287572 0.983896 -0.656136 33 1 0 0.869153 1.720866 -1.132157 34 8 0 -1.189408 0.179604 -0.647985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.595709 0.000000 3 C 2.661111 1.442648 0.000000 4 C 3.896559 2.398458 1.523345 0.000000 5 O 4.122087 2.805345 2.425846 1.434880 0.000000 6 C 5.253210 4.066870 3.390397 2.351719 1.418761 7 N 5.428549 4.595758 4.147458 3.513613 2.355044 8 C 4.656527 4.166868 4.074365 3.858571 2.686446 9 C 5.455021 5.270812 5.290394 5.208090 4.041769 10 C 6.817200 6.516710 6.344015 6.063907 4.869571 11 N 7.378659 6.820305 6.420245 5.887820 4.734579 12 C 6.817240 6.016917 5.464051 4.741703 3.660771 13 O 7.586659 6.608311 5.871042 4.937305 4.040684 14 N 7.793521 7.676830 7.582573 7.398709 6.208394 15 H 7.757901 7.804054 7.884006 7.812176 6.602554 16 H 8.729447 8.522368 8.349838 8.044945 6.837808 17 H 5.270418 5.387608 5.633413 5.778090 4.678514 18 H 3.623672 3.158426 3.295140 3.296010 2.255959 19 C 5.543415 4.371528 3.242747 2.387921 2.358944 20 C 5.161491 3.787005 2.547192 1.538452 2.380280 21 O 6.230813 4.720184 3.669158 2.373332 3.062241 22 H 7.044432 5.581832 4.431297 3.218967 3.796032 23 H 5.247849 4.022295 2.622406 2.202025 3.291603 24 H 5.220510 4.308149 3.150217 2.817275 2.829495 25 H 6.631856 5.452651 4.295379 3.357374 3.286786 26 H 6.151096 4.868081 4.259850 2.982977 2.070495 27 H 4.229064 2.635432 2.153081 1.094506 2.055555 28 H 2.789099 2.087359 1.094679 2.169147 2.705658 29 H 3.082340 2.071473 1.095740 2.164804 3.375380 30 O 1.619317 2.473906 3.006159 4.130796 4.017818 31 H 2.173392 3.354295 3.898234 5.084850 4.965140 32 O 1.627132 2.582572 3.054737 4.542230 5.150001 33 H 2.153744 3.125419 3.761944 5.189348 5.854274 34 O 1.473215 2.578487 3.921411 4.944195 5.006966 6 7 8 9 10 6 C 0.000000 7 N 1.473361 0.000000 8 C 2.484086 1.357342 0.000000 9 C 3.729574 2.360371 1.362195 0.000000 10 C 4.163972 2.694038 2.378189 1.432303 0.000000 11 N 3.707175 2.392611 2.776632 2.427523 1.321487 12 C 2.461895 1.435519 2.439690 2.802619 2.330379 13 O 2.655814 2.281960 3.524377 4.026504 3.476857 14 N 5.531200 4.061839 3.630705 2.419888 1.368053 15 H 6.110852 4.646821 3.957973 2.622049 2.058099 16 H 6.014204 4.586527 4.394459 3.303927 2.021826 17 H 4.614442 3.347475 2.132942 1.083214 2.210358 18 H 2.643240 2.076189 1.082753 2.156818 3.395805 19 C 1.534827 2.522241 3.492597 4.655283 4.992290 20 C 2.386630 3.690562 4.434596 5.730310 6.296105 21 O 3.005508 4.458194 5.371607 6.678668 7.127853 22 H 3.413425 4.783246 5.838542 7.079813 7.361548 23 H 3.349868 4.501593 5.137765 6.378358 6.969754 24 H 2.167337 2.614425 3.308076 4.333342 4.719942 25 H 2.190105 3.018829 4.192714 5.218402 5.272094 26 H 1.093458 2.071548 3.210176 4.333488 4.552275 27 H 3.104054 4.345796 4.681270 6.032735 6.912176 28 H 3.323763 3.782595 3.628103 4.722344 5.734034 29 H 4.267549 5.142761 5.143875 6.344337 7.370476 30 O 4.805632 4.593616 3.648442 4.213556 5.547972 31 H 5.678364 5.324867 4.282074 4.594985 5.907000 32 O 6.164441 6.456523 5.820071 6.614582 7.899886 33 H 6.961495 7.312597 6.660042 7.452861 8.772913 34 O 6.244053 6.352276 5.451201 6.114038 7.533851 11 12 13 14 15 11 N 0.000000 12 C 1.365645 0.000000 13 O 2.300260 1.227283 0.000000 14 N 2.291193 3.558257 4.590220 0.000000 15 H 3.186138 4.366834 5.464590 1.009394 0.000000 16 H 2.426968 3.789943 4.635342 1.011574 1.719378 17 H 3.404301 3.885524 5.109606 2.700974 2.496807 18 H 3.857060 3.393266 4.357400 4.562179 4.742266 19 C 4.422648 3.169371 3.039232 6.309681 6.978869 20 C 5.841345 4.574033 4.435001 7.638039 8.217291 21 O 6.514561 5.166062 4.771146 8.486644 9.102598 22 H 6.606492 5.250135 4.654677 8.692313 9.388838 23 H 6.557037 5.349619 5.210101 8.269697 8.848128 24 H 4.312011 3.267717 3.380778 5.962161 6.608944 25 H 4.456232 3.182787 2.651170 6.535138 7.312180 26 H 3.893244 2.602229 2.453622 5.886061 6.506090 27 H 6.724777 5.553364 5.673978 8.249934 8.625141 28 H 5.861798 5.020328 5.514237 6.914575 7.238417 29 H 7.398154 6.397565 6.693270 8.602187 8.919457 30 O 6.221765 5.859168 6.756301 6.424636 6.389903 31 H 6.707333 6.500897 7.456307 6.617020 6.482018 32 O 8.392849 7.783316 8.453591 8.859366 8.880656 33 H 9.289290 8.668622 9.331004 9.720017 9.694036 34 O 8.216480 7.748321 8.583352 8.414668 8.229409 16 17 18 19 20 16 H 0.000000 17 H 3.689278 0.000000 18 H 5.390248 2.516527 0.000000 19 C 6.758317 5.523529 3.607057 0.000000 20 C 8.156869 6.471084 4.192790 1.531886 0.000000 21 O 8.909038 7.483654 5.185663 2.458979 1.423091 22 H 9.028283 7.955569 5.797956 2.610891 1.953615 23 H 8.813399 7.056003 4.843965 2.201008 1.100952 24 H 6.478598 5.120318 3.432991 1.096556 2.175284 25 H 6.832906 6.176986 4.502731 1.091413 2.215181 26 H 6.231980 5.270489 3.472888 2.179564 2.874409 27 H 8.884000 6.562854 4.049788 3.280567 2.173283 28 H 7.693886 5.058246 2.978141 3.019455 2.786965 29 H 9.360607 6.670639 4.382593 3.837462 2.830047 30 O 7.380069 3.966140 2.786584 5.097794 5.165157 31 H 7.600104 4.159424 3.528720 5.928939 6.059431 32 O 9.786538 6.461238 4.880558 6.066240 5.523358 33 H 10.660034 7.246977 5.675449 6.898250 6.228112 34 O 9.372122 5.757606 4.392111 6.762600 6.351701 21 22 23 24 25 21 O 0.000000 22 H 0.970234 0.000000 23 H 2.085978 2.383837 0.000000 24 H 3.382597 3.523016 2.428834 0.000000 25 H 2.671306 2.425396 2.754269 1.770993 0.000000 26 H 2.972721 3.275947 3.929693 3.046004 2.407638 27 H 2.397376 3.359715 2.784037 3.857796 4.118332 28 H 4.126938 4.736224 2.754846 2.570541 4.058760 29 H 3.824724 4.542665 2.524841 3.742278 4.793591 30 O 6.408893 7.099513 5.293033 4.549997 6.133548 31 H 7.337998 8.000955 6.113574 5.281705 6.932164 32 O 6.654959 7.390035 5.275822 5.606318 7.109099 33 H 7.258255 8.029410 5.963695 6.504074 7.943748 34 O 7.272327 8.149899 6.540341 6.539185 7.851573 26 27 28 29 30 26 H 0.000000 27 H 3.448212 0.000000 28 H 4.342432 3.068555 0.000000 29 H 5.069119 2.490217 1.784184 0.000000 30 O 5.807411 4.799888 2.546582 3.691827 0.000000 31 H 6.691856 5.756155 3.362271 4.472559 0.971650 32 O 7.121620 4.891295 3.066386 2.943933 2.504959 33 H 7.870992 5.370543 3.945477 3.509812 3.308943 34 O 7.029394 5.052293 4.201739 4.312341 2.657887 31 32 33 34 31 H 0.000000 32 O 2.714950 0.000000 33 H 3.424020 0.972006 0.000000 34 O 2.918555 2.604301 2.616789 0.000000 Stoichiometry C9H14N3O7P Framework group C1[X(C9H14N3O7P)] Deg. of freedom 96 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 3.315279 -1.259513 -0.077110 2 8 0 2.662096 0.117004 -0.551282 3 6 0 2.074382 1.049957 0.378999 4 6 0 1.101322 1.931315 -0.393620 5 8 0 0.084057 1.125518 -1.005785 6 6 0 -1.191663 1.412677 -0.455369 7 7 0 -1.924067 0.149844 -0.256300 8 6 0 -1.328722 -1.065716 -0.358062 9 6 0 -2.055710 -2.206046 -0.194629 10 6 0 -3.455222 -2.043629 0.063201 11 7 0 -4.049079 -0.867193 0.161489 12 6 0 -3.324322 0.282842 0.030600 13 8 0 -3.780226 1.417185 0.138494 14 7 0 -4.238494 -3.148594 0.255831 15 1 0 -3.927114 -4.040201 -0.100476 16 1 0 -5.236260 -2.982124 0.250053 17 1 0 -1.588798 -3.180783 -0.266984 18 1 0 -0.268292 -1.061060 -0.576740 19 6 0 -0.926069 2.189674 0.841331 20 6 0 0.369307 2.937681 0.510932 21 8 0 0.143282 4.099660 -0.278945 22 1 0 -0.461396 4.680053 0.209791 23 1 0 0.953022 3.183930 1.411340 24 1 0 -0.766292 1.487738 1.668490 25 1 0 -1.762407 2.839360 1.105205 26 1 0 -1.781688 2.010731 -1.155264 27 1 0 1.636996 2.459810 -1.188409 28 1 0 1.558249 0.506630 1.176948 29 1 0 2.874146 1.656808 0.818038 30 8 0 2.057250 -1.940910 0.681342 31 1 0 2.310874 -2.769834 1.120276 32 8 0 4.281321 -0.903183 1.182791 33 1 0 5.210148 -0.961355 0.902272 34 8 0 3.979881 -2.016266 -1.152281 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4094489 0.2035531 0.1444405 Standard basis: 6-31G(d) (6D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 332 symmetry adapted basis functions of A symmetry. 332 basis functions, 640 primitive gaussians, 332 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1849.8098627950 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 332 RedAO= T EigKep= 1.17D-03 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-13362/484748/Gau-9705.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 0.000873 -0.000077 0.000636 Ang= 0.12 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) = -1383.63508189 A.U. after 11 cycles NFock= 11 Conv=0.58D-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 -0.000380770 -0.000369523 0.000259965 2 8 0.000159485 -0.000162854 -0.000282287 3 6 0.000136453 0.000128617 0.000208813 4 6 -0.000236810 -0.000009116 -0.000158095 5 8 -0.000034383 0.000115176 -0.000082549 6 6 -0.000066989 -0.000142656 -0.000138323 7 7 -0.000085421 0.000140631 -0.000072744 8 6 0.000029742 0.000163322 -0.000119519 9 6 0.000056855 -0.000234245 0.000056126 10 6 0.000057747 0.000239821 0.000089548 11 7 -0.000031931 -0.000119546 -0.000087515 12 6 0.000077610 -0.000056956 0.000230043 13 8 -0.000053842 0.000062151 -0.000137478 14 7 -0.000168090 -0.000168585 -0.000002215 15 1 0.000078147 0.000050856 0.000042017 16 1 0.000034795 0.000139141 -0.000052256 17 1 -0.000010743 0.000056080 -0.000009851 18 1 -0.000024064 -0.000184899 0.000190699 19 6 0.000047853 0.000022498 0.000027674 20 6 0.000047482 -0.000042801 0.000083388 21 8 0.000129763 0.000079297 -0.000219132 22 1 -0.000023990 -0.000119568 0.000051002 23 1 -0.000027952 0.000021066 -0.000018317 24 1 0.000032593 0.000002958 0.000058087 25 1 0.000022381 0.000005855 0.000113256 26 1 0.000089450 -0.000065362 -0.000035418 27 1 -0.000002894 -0.000019033 -0.000016862 28 1 -0.000140734 -0.000033584 -0.000101266 29 1 0.000026557 0.000007842 0.000063018 30 8 -0.000013243 0.000217312 -0.000052537 31 1 -0.000056974 -0.000140021 0.000214363 32 8 0.000184668 0.000261017 -0.000175152 33 1 -0.000022242 0.000097281 0.000097462 34 8 0.000169489 0.000057829 -0.000023944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380770 RMS 0.000127674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000355505 RMS 0.000093092 Search for a local minimum. Step number 52 out of a maximum of 192 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 29 30 31 33 34 35 36 37 38 39 32 40 41 42 43 44 45 46 47 48 49 50 51 52 DE= -1.23D-04 DEPred=-1.25D-04 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 2.51D-01 DXNew= 1.0000D-01 7.5284D-01 Trust test= 9.84D-01 RLast= 2.51D-01 DXMaxT set to 1.00D-01 ITU= 1 -1 -1 1 1 1 1 0 -1 1 -1 0 -1 -1 0 0 -1 1 1 -1 ITU= 1 -1 1 1 1 1 -1 1 -1 1 1 -1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00041 0.00114 0.00272 0.00291 0.00378 Eigenvalues --- 0.00602 0.00667 0.00767 0.01188 0.01486 Eigenvalues --- 0.01630 0.01815 0.02013 0.02197 0.02316 Eigenvalues --- 0.02513 0.02651 0.02966 0.03157 0.03651 Eigenvalues --- 0.04415 0.05282 0.05390 0.05644 0.05839 Eigenvalues --- 0.05984 0.06146 0.06503 0.06822 0.06958 Eigenvalues --- 0.07467 0.07719 0.08256 0.09241 0.11312 Eigenvalues --- 0.12411 0.13008 0.13367 0.13956 0.14522 Eigenvalues --- 0.15036 0.15732 0.15934 0.16014 0.16044 Eigenvalues --- 0.16152 0.16385 0.16858 0.17411 0.18926 Eigenvalues --- 0.19199 0.21325 0.22049 0.22247 0.22601 Eigenvalues --- 0.23333 0.24769 0.25081 0.25230 0.25435 Eigenvalues --- 0.27996 0.29454 0.30469 0.30856 0.31814 Eigenvalues --- 0.34070 0.34078 0.34118 0.34193 0.34306 Eigenvalues --- 0.34383 0.34644 0.35272 0.35786 0.36626 Eigenvalues --- 0.36657 0.39722 0.41283 0.42191 0.43213 Eigenvalues --- 0.43543 0.45224 0.45673 0.45844 0.46322 Eigenvalues --- 0.47421 0.48147 0.48659 0.50263 0.51612 Eigenvalues --- 0.52680 0.52996 0.56945 0.63078 0.75480 Eigenvalues --- 0.89949 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-2.41769470D-05. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 9 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.42909 0.00000 0.15354 0.05113 0.36433 En-DIIS coefs: 0.00192 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01145476 RMS(Int)= 0.00006457 Iteration 2 RMS(Cart)= 0.00009633 RMS(Int)= 0.00000106 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01545 -0.00034 -0.00062 0.00000 -0.00062 3.01483 R2 3.06007 -0.00011 -0.00115 0.00000 -0.00115 3.05892 R3 3.07483 0.00036 0.00026 0.00000 0.00026 3.07510 R4 2.78397 -0.00014 -0.00000 0.00000 -0.00000 2.78397 R5 2.72621 -0.00005 -0.00018 0.00000 -0.00018 2.72603 R6 2.87870 -0.00017 -0.00049 0.00000 -0.00049 2.87821 R7 2.06864 -0.00003 0.00012 0.00000 0.00012 2.06877 R8 2.07065 0.00001 0.00001 0.00000 0.00001 2.07066 R9 2.71153 0.00003 -0.00033 0.00000 -0.00033 2.71120 R10 2.90725 0.00008 0.00030 0.00000 0.00029 2.90755 R11 2.06832 -0.00002 -0.00003 0.00000 -0.00003 2.06829 R12 2.68107 0.00021 -0.00067 0.00000 -0.00067 2.68040 R13 2.78425 -0.00013 0.00057 0.00000 0.00057 2.78482 R14 2.90040 0.00007 0.00012 0.00000 0.00012 2.90052 R15 2.06634 -0.00006 0.00010 0.00000 0.00010 2.06644 R16 2.56500 -0.00011 -0.00024 0.00000 -0.00024 2.56477 R17 2.71274 0.00005 0.00011 0.00000 0.00011 2.71285 R18 2.57418 0.00001 0.00011 0.00000 0.00011 2.57428 R19 2.04611 -0.00023 -0.00016 0.00000 -0.00016 2.04594 R20 2.70666 -0.00012 -0.00005 0.00000 -0.00005 2.70661 R21 2.04698 0.00000 -0.00002 0.00000 -0.00002 2.04696 R22 2.49725 -0.00010 -0.00015 0.00000 -0.00015 2.49710 R23 2.58524 -0.00002 0.00039 0.00000 0.00039 2.58563 R24 2.58069 0.00001 0.00017 0.00000 0.00017 2.58086 R25 2.31923 -0.00013 -0.00020 0.00000 -0.00020 2.31903 R26 1.90748 -0.00009 -0.00004 0.00000 -0.00004 1.90743 R27 1.91160 -0.00013 -0.00004 0.00000 -0.00004 1.91155 R28 2.89485 -0.00008 0.00027 0.00000 0.00027 2.89511 R29 2.07219 -0.00003 -0.00008 0.00000 -0.00008 2.07211 R30 2.06247 0.00010 -0.00008 0.00000 -0.00008 2.06239 R31 2.68925 -0.00019 -0.00038 0.00000 -0.00038 2.68888 R32 2.08050 -0.00000 0.00000 0.00000 0.00000 2.08050 R33 1.83348 0.00004 0.00003 0.00000 0.00003 1.83350 R34 1.83615 -0.00017 -0.00024 0.00000 -0.00024 1.83591 R35 1.83682 0.00004 -0.00004 0.00000 -0.00004 1.83678 A1 1.75602 -0.00033 -0.00125 0.00000 -0.00125 1.75477 A2 1.85897 -0.00014 -0.00181 0.00000 -0.00181 1.85716 A3 1.99425 0.00017 0.00141 0.00000 0.00141 1.99566 A4 1.76270 0.00034 0.00172 0.00000 0.00172 1.76442 A5 2.06707 0.00009 -0.00099 0.00000 -0.00099 2.06608 A6 1.99298 -0.00014 0.00061 0.00000 0.00061 1.99360 A7 2.13294 -0.00002 0.00051 0.00000 0.00051 2.13345 A8 1.88318 -0.00005 -0.00022 0.00000 -0.00022 1.88296 A9 1.91894 -0.00009 -0.00021 0.00000 -0.00021 1.91872 A10 1.89567 0.00007 0.00046 0.00000 0.00046 1.89613 A11 1.93445 0.00011 0.00012 0.00000 0.00012 1.93458 A12 1.92732 -0.00006 -0.00028 0.00000 -0.00028 1.92704 A13 1.90387 0.00002 0.00013 0.00000 0.00013 1.90400 A14 1.92232 0.00012 0.00046 0.00000 0.00046 1.92278 A15 1.96513 -0.00010 -0.00013 0.00000 -0.00013 1.96500 A16 1.91245 -0.00003 -0.00013 0.00000 -0.00013 1.91232 A17 1.85549 -0.00002 0.00028 0.00000 0.00028 1.85577 A18 1.88424 -0.00001 0.00007 0.00000 0.00007 1.88432 A19 1.92194 0.00004 -0.00053 0.00000 -0.00053 1.92141 A20 1.93724 -0.00003 0.00037 0.00000 0.00037 1.93761 A21 1.90278 0.00013 -0.00001 0.00000 -0.00002 1.90276 A22 1.84900 0.00000 0.00057 0.00000 0.00058 1.84958 A23 1.92578 0.00001 0.00027 0.00000 0.00027 1.92605 A24 1.98863 -0.00002 -0.00067 0.00000 -0.00067 1.98796 A25 1.86193 -0.00007 -0.00029 0.00000 -0.00029 1.86164 A26 1.93613 -0.00004 0.00014 0.00000 0.00014 1.93627 A27 2.14054 0.00021 0.00010 0.00000 0.00011 2.14065 A28 2.01804 -0.00024 -0.00035 0.00000 -0.00035 2.01769 A29 2.12444 0.00003 0.00013 0.00000 0.00014 2.12458 A30 2.10204 -0.00004 0.00002 0.00000 0.00002 2.10207 A31 2.02735 -0.00002 -0.00049 0.00000 -0.00049 2.02686 A32 2.15378 0.00006 0.00047 0.00000 0.00047 2.15425 A33 2.03548 -0.00001 -0.00014 0.00000 -0.00014 2.03534 A34 2.11208 -0.00006 -0.00008 0.00000 -0.00008 2.11200 A35 2.13559 0.00006 0.00023 0.00000 0.00023 2.13581 A36 2.15728 0.00011 0.00026 0.00000 0.00026 2.15754 A37 2.08656 -0.00007 -0.00015 0.00000 -0.00015 2.08641 A38 2.03899 -0.00004 -0.00012 0.00000 -0.00012 2.03887 A39 2.09910 -0.00009 -0.00012 0.00000 -0.00011 2.09898 A40 2.04744 -0.00000 -0.00004 0.00000 -0.00004 2.04740 A41 2.05505 -0.00011 -0.00001 0.00000 -0.00001 2.05505 A42 2.18069 0.00011 0.00005 0.00000 0.00005 2.18073 A43 2.07958 0.00002 -0.00024 0.00000 -0.00024 2.07935 A44 2.01641 -0.00006 -0.00046 0.00000 -0.00046 2.01594 A45 2.03490 0.00006 0.00012 0.00000 0.00012 2.03502 A46 1.78371 -0.00001 0.00053 0.00000 0.00054 1.78425 A47 1.91606 0.00001 0.00071 0.00000 0.00071 1.91677 A48 1.95305 0.00002 -0.00073 0.00000 -0.00073 1.95232 A49 1.93056 0.00003 0.00074 0.00000 0.00074 1.93130 A50 1.99266 -0.00004 -0.00131 0.00000 -0.00131 1.99135 A51 1.88633 -0.00000 0.00013 0.00000 0.00013 1.88646 A52 1.78212 0.00009 0.00033 0.00000 0.00033 1.78245 A53 1.85808 -0.00002 0.00032 0.00000 0.00032 1.85840 A54 1.95509 -0.00002 -0.00045 0.00000 -0.00045 1.95464 A55 1.96504 -0.00007 0.00024 0.00000 0.00024 1.96527 A56 1.96184 0.00001 -0.00077 0.00000 -0.00078 1.96107 A57 1.93426 0.00001 0.00037 0.00000 0.00037 1.93463 A58 1.88371 -0.00000 0.00012 0.00000 0.00012 1.88383 A59 1.94742 0.00031 0.00160 0.00000 0.00160 1.94902 A60 1.90791 -0.00002 0.00089 0.00000 0.00089 1.90880 D1 1.00682 0.00007 -0.00091 0.00000 -0.00091 1.00591 D2 -0.82486 -0.00014 -0.00182 0.00000 -0.00182 -0.82669 D3 -3.04215 0.00004 -0.00220 0.00000 -0.00220 -3.04435 D4 -3.03981 -0.00001 -0.03548 0.00000 -0.03548 -3.07528 D5 -1.13169 -0.00016 -0.03727 0.00000 -0.03727 -1.16895 D6 1.05770 -0.00002 -0.03571 0.00000 -0.03571 1.02199 D7 -1.86575 -0.00002 0.00307 0.00000 0.00307 -1.86268 D8 2.59058 0.00026 0.00430 0.00000 0.00430 2.59489 D9 0.35230 -0.00001 0.00392 0.00000 0.00392 0.35622 D10 -2.76073 -0.00005 -0.01357 0.00000 -0.01357 -2.77430 D11 -0.64911 0.00001 -0.01368 0.00000 -0.01368 -0.66279 D12 1.43292 0.00002 -0.01337 0.00000 -0.01337 1.41955 D13 1.03608 0.00001 0.00371 0.00000 0.00371 1.03978 D14 3.10371 0.00000 0.00428 0.00000 0.00428 3.10799 D15 -1.03421 -0.00003 0.00342 0.00000 0.00342 -1.03080 D16 -1.06584 0.00009 0.00403 0.00000 0.00403 -1.06180 D17 1.00179 0.00008 0.00461 0.00000 0.00461 1.00640 D18 -3.13613 0.00004 0.00374 0.00000 0.00374 -3.13239 D19 3.10549 0.00003 0.00398 0.00000 0.00398 3.10947 D20 -1.11007 0.00002 0.00455 0.00000 0.00456 -1.10551 D21 1.03520 -0.00002 0.00369 0.00000 0.00369 1.03889 D22 2.00826 -0.00001 0.00028 0.00000 0.00028 2.00854 D23 -0.12551 0.00006 -0.00001 0.00000 -0.00000 -0.12552 D24 -2.18742 0.00002 0.00043 0.00000 0.00043 -2.18699 D25 -1.64582 -0.00012 -0.00247 0.00000 -0.00247 -1.64828 D26 2.57386 -0.00007 -0.00301 0.00000 -0.00301 2.57085 D27 0.45697 -0.00006 -0.00340 0.00000 -0.00340 0.45357 D28 0.46059 -0.00004 -0.00179 0.00000 -0.00179 0.45880 D29 -1.60291 0.00001 -0.00233 0.00000 -0.00234 -1.60525 D30 2.56338 0.00002 -0.00273 0.00000 -0.00273 2.56065 D31 2.49742 -0.00004 -0.00182 0.00000 -0.00182 2.49561 D32 0.43392 0.00001 -0.00236 0.00000 -0.00236 0.43156 D33 -1.68297 0.00002 -0.00276 0.00000 -0.00276 -1.68573 D34 -2.41435 -0.00006 0.00221 0.00000 0.00221 -2.41214 D35 -0.26736 -0.00001 0.00175 0.00000 0.00175 -0.26561 D36 1.82949 -0.00005 0.00241 0.00000 0.00241 1.83190 D37 0.19779 -0.00004 -0.00944 0.00000 -0.00944 0.18835 D38 -2.92462 -0.00003 -0.00408 0.00000 -0.00408 -2.92870 D39 -1.86331 -0.00011 -0.00973 0.00000 -0.00973 -1.87304 D40 1.29747 -0.00011 -0.00438 0.00000 -0.00438 1.29309 D41 2.27735 0.00001 -0.00928 0.00000 -0.00928 2.26807 D42 -0.84506 0.00001 -0.00393 0.00000 -0.00393 -0.84899 D43 0.54593 -0.00002 -0.00279 0.00000 -0.00279 0.54314 D44 -1.50346 -0.00005 -0.00422 0.00000 -0.00422 -1.50768 D45 2.68529 -0.00007 -0.00439 0.00000 -0.00439 2.68089 D46 2.63762 0.00012 -0.00280 0.00000 -0.00280 2.63482 D47 0.58823 0.00009 -0.00424 0.00000 -0.00424 0.58399 D48 -1.50621 0.00008 -0.00441 0.00000 -0.00441 -1.51062 D49 -1.54415 -0.00002 -0.00354 0.00000 -0.00354 -1.54769 D50 2.68965 -0.00005 -0.00498 0.00000 -0.00498 2.68467 D51 0.59521 -0.00006 -0.00515 0.00000 -0.00515 0.59006 D52 -3.11574 0.00000 0.00188 0.00000 0.00188 -3.11386 D53 0.02077 -0.00005 0.00277 0.00000 0.00277 0.02354 D54 0.00552 -0.00001 -0.00380 0.00000 -0.00380 0.00171 D55 -3.14116 -0.00006 -0.00292 0.00000 -0.00291 3.13912 D56 3.09123 0.00001 0.00015 0.00000 0.00015 3.09138 D57 -0.04921 -0.00001 -0.00040 0.00000 -0.00040 -0.04961 D58 -0.03137 0.00001 0.00545 0.00000 0.00545 -0.02592 D59 3.11137 -0.00001 0.00490 0.00000 0.00490 3.11628 D60 0.01654 -0.00000 0.00050 0.00000 0.00050 0.01705 D61 -3.13406 -0.00002 0.00081 0.00000 0.00081 -3.13325 D62 -3.11959 0.00006 -0.00045 0.00000 -0.00045 -3.12004 D63 0.01300 0.00004 -0.00014 0.00000 -0.00014 0.01286 D64 -0.01389 0.00000 0.00114 0.00000 0.00114 -0.01275 D65 -3.12547 -0.00002 0.00134 0.00000 0.00134 -3.12413 D66 3.13684 0.00002 0.00083 0.00000 0.00083 3.13767 D67 0.02526 0.00000 0.00103 0.00000 0.00103 0.02629 D68 -0.01252 0.00000 0.00065 0.00000 0.00065 -0.01187 D69 3.09981 0.00002 0.00045 0.00000 0.00045 3.10027 D70 -0.38058 0.00003 -0.00053 0.00000 -0.00053 -0.38111 D71 -2.93846 -0.00002 0.00043 0.00000 0.00043 -2.93803 D72 2.78902 0.00001 -0.00035 0.00000 -0.00035 2.78868 D73 0.23114 -0.00004 0.00061 0.00000 0.00061 0.23175 D74 0.03397 -0.00001 -0.00378 0.00000 -0.00378 0.03019 D75 -3.10886 0.00001 -0.00319 0.00000 -0.00319 -3.11205 D76 -0.59791 0.00003 0.00282 0.00000 0.00282 -0.59509 D77 1.38780 0.00002 0.00347 0.00000 0.00347 1.39128 D78 -2.69598 -0.00002 0.00353 0.00000 0.00353 -2.69245 D79 1.44106 0.00005 0.00425 0.00000 0.00425 1.44531 D80 -2.85641 0.00004 0.00490 0.00000 0.00490 -2.85150 D81 -0.65701 0.00000 0.00496 0.00000 0.00496 -0.65205 D82 -2.71010 0.00004 0.00403 0.00000 0.00403 -2.70606 D83 -0.72438 0.00003 0.00469 0.00000 0.00469 -0.71969 D84 1.47501 -0.00001 0.00475 0.00000 0.00475 1.47976 D85 2.95612 -0.00004 0.00851 0.00000 0.00851 2.96463 D86 1.01727 -0.00011 0.00783 0.00000 0.00783 1.02509 D87 -1.19693 -0.00007 0.00838 0.00000 0.00838 -1.18855 Item Value Threshold Converged? Maximum Force 0.000356 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.060303 0.001800 NO RMS Displacement 0.011427 0.001200 NO Predicted change in Energy=-5.998673D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.137314 0.045050 -0.023877 2 8 0 0.146191 0.298311 1.551249 3 6 0 1.366077 0.315493 2.321018 4 6 0 1.004182 0.052859 3.776987 5 8 0 0.354519 -1.220074 3.903316 6 6 0 1.139572 -2.117898 4.671090 7 7 0 1.102925 -3.448830 4.039455 8 6 0 0.589960 -3.657399 2.800342 9 6 0 0.549417 -4.912560 2.272461 10 6 0 1.049398 -5.971801 3.096742 11 7 0 1.546715 -5.784794 4.306627 12 6 0 1.619203 -4.527148 4.834172 13 8 0 2.090612 -4.251998 5.933274 14 7 0 1.056070 -7.253515 2.617896 15 1 0 0.431594 -7.499810 1.864107 16 1 0 1.245209 -7.973413 3.302882 17 1 0 0.149093 -5.088481 1.281440 18 1 0 0.223725 -2.780244 2.282039 19 6 0 2.543009 -1.500104 4.738822 20 6 0 2.239442 0.000841 4.692814 21 8 0 1.828403 0.514557 5.954465 22 1 0 2.539014 0.343579 6.592571 23 1 0 3.078973 0.585696 4.286332 24 1 0 3.125790 -1.803940 3.861104 25 1 0 3.084304 -1.818056 5.631566 26 1 0 0.714977 -2.234056 5.672087 27 1 0 0.309176 0.822709 4.126569 28 1 0 2.054418 -0.449067 1.946719 29 1 0 1.833172 1.301023 2.215130 30 8 0 0.868456 -1.397326 -0.096011 31 1 0 1.002785 -1.685938 -1.013897 32 8 0 1.287141 1.010661 -0.651177 33 1 0 0.866093 1.752777 -1.116720 34 8 0 -1.185723 0.191756 -0.655070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.595381 0.000000 3 C 2.661114 1.442554 0.000000 4 C 3.898472 2.397979 1.523085 0.000000 5 O 4.131653 2.807332 2.425877 1.434705 0.000000 6 C 5.265508 4.069187 3.390507 2.351582 1.418405 7 N 5.445205 4.598649 4.146372 3.512900 2.354994 8 C 4.678593 4.171907 4.076270 3.858942 2.685617 9 C 5.479132 5.275975 5.291675 5.208243 4.041302 10 C 6.839053 6.520631 6.342877 6.063110 4.869530 11 N 7.397754 6.823324 6.417848 5.886685 4.735046 12 C 6.833858 6.019336 5.461793 4.740502 3.660964 13 O 7.600502 6.609707 5.868161 4.935757 4.040707 14 N 7.816145 7.680865 7.581169 7.397924 6.208614 15 H 7.783058 7.809611 7.884224 7.812155 6.602984 16 H 8.751600 8.526282 8.347732 8.043875 6.838234 17 H 5.296898 5.393545 5.636019 5.778608 4.677714 18 H 3.647876 3.165053 3.300011 3.297037 2.253836 19 C 5.555012 4.374889 3.244586 2.388475 2.359232 20 C 5.164113 3.786769 2.546996 1.538608 2.380520 21 O 6.230633 4.718571 3.668148 2.373588 3.064064 22 H 7.045187 5.580554 4.429756 3.219898 3.801200 23 H 5.246290 4.020508 2.620970 2.201842 3.290920 24 H 5.238590 4.316584 3.156018 2.820638 2.832424 25 H 6.643790 5.455319 4.296983 3.356590 3.285750 26 H 6.162144 4.870083 4.260727 2.984129 2.070420 27 H 4.226167 2.633217 2.152748 1.094491 2.055446 28 H 2.793328 2.087175 1.094744 2.169056 2.704141 29 H 3.076776 2.071733 1.095746 2.164378 3.375250 30 O 1.618709 2.471906 3.003898 4.137822 4.036108 31 H 2.173821 3.354247 3.906324 5.096664 4.981592 32 O 1.627271 2.580676 3.053430 4.539392 5.156488 33 H 2.154474 3.122786 3.759496 5.182389 5.856647 34 O 1.473213 2.579378 3.922256 4.945513 5.014428 6 7 8 9 10 6 C 0.000000 7 N 1.473664 0.000000 8 C 2.484318 1.357215 0.000000 9 C 3.729857 2.360326 1.362252 0.000000 10 C 4.164045 2.693873 2.378107 1.432275 0.000000 11 N 3.707388 2.392710 2.776704 2.427597 1.321408 12 C 2.461936 1.435579 2.439727 2.802739 2.330313 13 O 2.655554 2.281919 3.524311 4.026559 3.476746 14 N 5.531468 4.061853 3.630784 2.419936 1.368258 15 H 6.111085 4.646855 3.957996 2.621927 2.058126 16 H 6.014167 4.586353 4.394300 3.303743 2.021704 17 H 4.614666 3.347372 2.132938 1.083204 2.210458 18 H 2.642923 2.075695 1.082667 2.157067 3.395808 19 C 1.534892 2.522001 3.496573 4.658561 4.992331 20 C 2.387308 3.690363 4.436774 5.731998 6.295721 21 O 3.008547 4.461168 5.374704 6.681807 7.130656 22 H 3.421899 4.791985 5.847019 7.088641 7.370468 23 H 3.349438 4.499235 5.138794 6.378491 6.966711 24 H 2.167881 2.613323 3.315262 4.338779 4.718762 25 H 2.189612 3.019951 4.197709 5.223523 5.274445 26 H 1.093512 2.071634 3.207562 4.331195 4.551371 27 H 3.103745 4.345535 4.680714 6.032308 6.911862 28 H 3.323272 3.779346 3.628595 4.721642 5.730027 29 H 4.266361 5.140284 5.145289 6.345070 7.367870 30 O 4.828870 4.622307 3.684339 4.250684 5.581419 31 H 5.703015 5.352960 4.313410 4.627827 5.938699 32 O 6.175450 6.474799 5.847207 6.646536 7.928315 33 H 6.968189 7.327956 6.685030 7.484220 8.800907 34 O 6.253758 6.366344 5.468905 6.134753 7.553893 11 12 13 14 15 11 N 0.000000 12 C 1.365735 0.000000 13 O 2.300276 1.227176 0.000000 14 N 2.291220 3.558381 4.590329 0.000000 15 H 3.186013 4.366740 5.464316 1.009370 0.000000 16 H 2.426616 3.789652 4.634933 1.011550 1.719402 17 H 3.404403 3.885643 5.109673 2.701128 2.496761 18 H 3.857018 3.392995 4.356931 4.562428 4.742592 19 C 4.420177 3.166308 3.033859 6.309600 6.979866 20 C 5.839742 4.572457 4.432553 7.637495 8.217643 21 O 6.517403 5.168908 4.773808 8.489530 9.105612 22 H 6.615675 5.259468 4.664232 8.701322 9.397784 23 H 6.552204 5.345300 5.205051 8.266138 8.845971 24 H 4.305714 3.260756 3.370233 5.960468 6.609813 25 H 4.455856 3.181436 2.646228 6.537595 7.315254 26 H 3.894100 2.603459 2.456151 5.885524 6.504551 27 H 6.724807 5.553183 5.673653 8.249808 8.625430 28 H 5.856357 5.015729 5.509647 6.909970 7.235562 29 H 7.393593 6.393179 6.687818 8.599199 8.918649 30 O 6.252451 5.887793 6.781969 6.457201 6.424424 31 H 6.738283 6.530877 7.485400 6.647606 6.512317 32 O 8.415783 7.801707 8.467357 8.890266 8.915533 33 H 9.310796 8.684339 9.341262 9.751755 9.730595 34 O 8.234307 7.763211 8.595790 8.436231 8.253615 16 17 18 19 20 16 H 0.000000 17 H 3.689246 0.000000 18 H 5.390228 2.516889 0.000000 19 C 6.756474 5.528180 3.612979 0.000000 20 C 8.155314 6.473657 4.196354 1.532027 0.000000 21 O 8.911601 7.486740 5.188199 2.459128 1.422892 22 H 9.037054 7.964114 5.805129 2.614492 1.953533 23 H 8.808417 7.057610 4.847596 2.200583 1.100952 24 H 6.473840 5.128704 3.445083 1.096512 2.175911 25 H 6.833261 6.183425 4.508663 1.091369 2.214370 26 H 6.231733 5.267423 3.468728 2.179764 2.877105 27 H 8.884052 6.562206 4.048563 3.280293 2.173023 28 H 7.688289 5.059350 2.982995 3.023117 2.788851 29 H 9.356499 6.673354 4.387657 3.836561 2.827445 30 O 7.412108 4.004932 2.825467 5.117646 5.173714 31 H 7.630577 4.192214 3.559162 5.958238 6.077919 32 O 9.815800 6.498437 4.909742 6.077272 5.521309 33 H 10.689967 7.284783 5.701971 6.905118 6.221419 34 O 9.393871 5.780373 4.409755 6.771994 6.353587 21 22 23 24 25 21 O 0.000000 22 H 0.970248 0.000000 23 H 2.086062 2.380948 0.000000 24 H 3.382425 3.523784 2.427626 0.000000 25 H 2.668826 2.427661 2.754579 1.771004 0.000000 26 H 2.978981 3.289165 3.931895 3.045764 2.405911 27 H 2.396709 3.359004 2.784507 3.860450 4.115822 28 H 4.128157 4.737833 2.755764 2.578447 4.063606 29 H 3.821149 4.536177 2.520633 3.744447 4.792287 30 O 6.417558 7.110460 5.293741 4.573800 6.155659 31 H 7.354039 8.021053 6.128891 5.318525 6.965081 32 O 6.646322 7.381333 5.269749 5.627014 7.120694 33 H 7.242989 8.013593 5.954149 6.521901 7.950514 34 O 7.271528 8.150155 6.539135 6.554981 7.860933 26 27 28 29 30 26 H 0.000000 27 H 3.449219 0.000000 28 H 4.342655 3.068392 0.000000 29 H 5.069289 2.490973 1.784323 0.000000 30 O 5.830491 4.803284 2.545279 3.681458 0.000000 31 H 6.714585 5.761840 3.376541 4.476393 0.971522 32 O 7.130163 4.880431 3.077106 2.932265 2.506373 33 H 7.874362 5.354182 3.955362 3.498650 3.311344 34 O 7.037765 5.049445 4.204578 4.310713 2.656574 31 32 33 34 31 H 0.000000 32 O 2.735702 0.000000 33 H 3.442966 0.971982 0.000000 34 O 2.905867 2.604934 2.619133 0.000000 Stoichiometry C9H14N3O7P Framework group C1[X(C9H14N3O7P)] Deg. of freedom 96 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 3.327882 -1.256219 -0.075299 2 8 0 2.659200 0.112306 -0.549899 3 6 0 2.068246 1.043199 0.380248 4 6 0 1.097292 1.925146 -0.393835 5 8 0 0.079425 1.120903 -1.006630 6 6 0 -1.196331 1.410300 -0.458387 7 7 0 -1.929957 0.148225 -0.256774 8 6 0 -1.337930 -1.068231 -0.365276 9 6 0 -2.066570 -2.207490 -0.201254 10 6 0 -3.464386 -2.042580 0.063937 11 7 0 -4.055558 -0.865297 0.167078 12 6 0 -3.329346 0.283619 0.033513 13 8 0 -3.783054 1.418646 0.142247 14 7 0 -4.248869 -3.146491 0.259114 15 1 0 -3.941032 -4.037991 -0.100459 16 1 0 -5.246244 -2.977742 0.258202 17 1 0 -1.601983 -3.182971 -0.278245 18 1 0 -0.278592 -1.064734 -0.588791 19 6 0 -0.932347 2.189953 0.837123 20 6 0 0.366326 2.933695 0.509400 21 8 0 0.146098 4.096829 -0.280057 22 1 0 -0.451684 4.682434 0.210966 23 1 0 0.948761 3.176942 1.411450 24 1 0 -0.778486 1.490375 1.667337 25 1 0 -1.767243 2.843715 1.095247 26 1 0 -1.785558 2.006822 -1.160342 27 1 0 1.634629 2.452527 -1.188220 28 1 0 1.549936 0.497917 1.175539 29 1 0 2.866009 1.650054 0.822922 30 8 0 2.080552 -1.944305 0.693417 31 1 0 2.334446 -2.785524 1.107836 32 8 0 4.299549 -0.883463 1.175671 33 1 0 5.226995 -0.931023 0.888740 34 8 0 3.991077 -2.013196 -1.151178 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4102011 0.2025083 0.1440094 Standard basis: 6-31G(d) (6D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 332 symmetry adapted basis functions of A symmetry. 332 basis functions, 640 primitive gaussians, 332 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1848.7313835011 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 332 RedAO= T EigKep= 1.17D-03 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-13362/484748/Gau-9705.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000332 -0.000166 -0.000303 Ang= 0.05 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) = -1383.63508808 A.U. after 10 cycles NFock= 10 Conv=0.55D-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 -0.000116517 -0.000210397 0.000087748 2 8 -0.000001305 -0.000072420 0.000015858 3 6 0.000171540 0.000146063 0.000135874 4 6 -0.000125639 0.000120587 -0.000010385 5 8 -0.000151399 0.000112675 -0.000102488 6 6 0.000068813 -0.000289766 -0.000132101 7 7 -0.000181481 0.000136095 0.000086262 8 6 0.000136932 0.000076966 -0.000166929 9 6 0.000026359 -0.000151353 0.000092296 10 6 0.000064687 0.000054405 -0.000069604 11 7 -0.000064402 -0.000032020 0.000003542 12 6 0.000083701 -0.000114498 0.000031344 13 8 -0.000017676 0.000067295 -0.000028153 14 7 -0.000152824 0.000003782 0.000072325 15 1 0.000065870 0.000026439 0.000027347 16 1 0.000029980 0.000096246 -0.000058006 17 1 -0.000011031 0.000022785 -0.000008009 18 1 -0.000042665 -0.000096279 0.000103835 19 6 0.000036070 0.000097460 0.000202160 20 6 0.000073699 -0.000170613 -0.000135947 21 8 0.000097681 0.000152012 -0.000158892 22 1 -0.000048386 -0.000164001 0.000036493 23 1 -0.000041016 0.000064119 0.000026111 24 1 -0.000016657 0.000019423 0.000024041 25 1 0.000073072 -0.000040245 0.000068142 26 1 0.000075584 0.000003717 -0.000031412 27 1 -0.000029292 -0.000010309 -0.000031931 28 1 -0.000152862 -0.000010438 -0.000092442 29 1 0.000022638 0.000006609 0.000034201 30 8 0.000002550 -0.000105893 -0.000033633 31 1 -0.000013363 -0.000048287 0.000112802 32 8 0.000072993 0.000158670 -0.000155347 33 1 -0.000063962 0.000055221 0.000093600 34 8 0.000128309 0.000095952 -0.000038702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289766 RMS 0.000097071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000293640 RMS 0.000065952 Search for a local minimum. Step number 53 out of a maximum of 192 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 23 24 25 26 27 28 29 30 31 33 34 35 36 37 38 39 32 40 41 42 43 44 45 46 47 48 49 50 51 52 53 DE= -6.18D-06 DEPred=-6.00D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 7.57D-02 DXNew= 1.6818D-01 2.2708D-01 Trust test= 1.03D+00 RLast= 7.57D-02 DXMaxT set to 1.68D-01 ITU= 1 1 -1 -1 1 1 1 1 0 -1 1 -1 0 -1 -1 0 0 -1 1 1 ITU= -1 1 -1 1 1 1 1 -1 1 -1 1 1 -1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00049 0.00128 0.00240 0.00333 0.00385 Eigenvalues --- 0.00526 0.00625 0.00777 0.01174 0.01466 Eigenvalues --- 0.01612 0.01811 0.02012 0.02172 0.02310 Eigenvalues --- 0.02490 0.02630 0.02963 0.03157 0.03639 Eigenvalues --- 0.04417 0.05250 0.05395 0.05646 0.05843 Eigenvalues --- 0.05954 0.06137 0.06507 0.06826 0.06960 Eigenvalues --- 0.07401 0.07730 0.08247 0.09251 0.11317 Eigenvalues --- 0.12418 0.12553 0.13555 0.14045 0.14577 Eigenvalues --- 0.14931 0.15606 0.15961 0.16016 0.16076 Eigenvalues --- 0.16128 0.16353 0.16783 0.17277 0.18250 Eigenvalues --- 0.19297 0.21322 0.22093 0.22144 0.22567 Eigenvalues --- 0.23429 0.24740 0.25079 0.25236 0.25463 Eigenvalues --- 0.27919 0.29440 0.30487 0.30868 0.31539 Eigenvalues --- 0.34069 0.34080 0.34119 0.34194 0.34298 Eigenvalues --- 0.34383 0.34648 0.35280 0.35789 0.36387 Eigenvalues --- 0.36678 0.39810 0.41070 0.42227 0.43004 Eigenvalues --- 0.43478 0.45225 0.45657 0.45817 0.46271 Eigenvalues --- 0.47411 0.48063 0.49087 0.50567 0.51703 Eigenvalues --- 0.52863 0.53060 0.56969 0.63135 0.75429 Eigenvalues --- 0.89985 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-1.27868147D-05. 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=T Rises=F RFO-DIIS coefs: -0.06806 1.27167 -0.27179 0.20077 -0.13259 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00941936 RMS(Int)= 0.00004463 Iteration 2 RMS(Cart)= 0.00006443 RMS(Int)= 0.00000481 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000481 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01483 -0.00006 0.00007 0.00001 0.00007 3.01491 R2 3.05892 0.00013 0.00034 0.00013 0.00047 3.05939 R3 3.07510 0.00016 -0.00040 0.00018 -0.00022 3.07487 R4 2.78397 -0.00009 0.00012 -0.00018 -0.00006 2.78391 R5 2.72603 -0.00005 0.00006 0.00009 0.00015 2.72618 R6 2.87821 -0.00014 0.00007 -0.00073 -0.00066 2.87755 R7 2.06877 -0.00006 0.00004 -0.00020 -0.00017 2.06860 R8 2.07066 0.00001 -0.00000 0.00003 0.00003 2.07069 R9 2.71120 0.00006 0.00025 0.00074 0.00099 2.71219 R10 2.90755 0.00004 0.00013 -0.00048 -0.00035 2.90719 R11 2.06829 0.00000 0.00002 0.00002 0.00003 2.06832 R12 2.68040 0.00023 0.00022 0.00078 0.00100 2.68140 R13 2.78482 -0.00011 -0.00042 -0.00026 -0.00068 2.78414 R14 2.90052 0.00007 -0.00032 0.00038 0.00006 2.90059 R15 2.06644 -0.00006 0.00001 -0.00020 -0.00019 2.06625 R16 2.56477 -0.00001 0.00024 -0.00021 0.00003 2.56480 R17 2.71285 0.00004 -0.00034 0.00045 0.00011 2.71296 R18 2.57428 -0.00001 -0.00019 -0.00001 -0.00020 2.57408 R19 2.04594 -0.00011 0.00005 -0.00081 -0.00076 2.04518 R20 2.70661 -0.00012 0.00034 -0.00077 -0.00042 2.70619 R21 2.04696 0.00001 -0.00000 -0.00006 -0.00007 2.04689 R22 2.49710 -0.00003 -0.00002 -0.00006 -0.00008 2.49702 R23 2.58563 -0.00013 -0.00028 0.00043 0.00015 2.58578 R24 2.58086 -0.00003 0.00009 -0.00010 -0.00001 2.58086 R25 2.31903 -0.00002 0.00008 0.00004 0.00012 2.31915 R26 1.90743 -0.00007 -0.00001 0.00009 0.00008 1.90751 R27 1.91155 -0.00010 0.00004 -0.00001 0.00003 1.91158 R28 2.89511 -0.00005 -0.00029 -0.00037 -0.00066 2.89446 R29 2.07211 -0.00003 0.00011 -0.00009 0.00002 2.07212 R30 2.06239 0.00010 -0.00002 0.00035 0.00033 2.06272 R31 2.68888 -0.00013 0.00031 -0.00021 0.00010 2.68897 R32 2.08050 -0.00001 -0.00003 0.00002 -0.00001 2.08048 R33 1.83350 0.00002 0.00002 0.00003 0.00005 1.83355 R34 1.83591 -0.00009 0.00020 -0.00024 -0.00005 1.83587 R35 1.83678 0.00003 0.00005 0.00007 0.00012 1.83690 A1 1.75477 -0.00013 0.00007 -0.00070 -0.00063 1.75414 A2 1.85716 -0.00007 0.00050 -0.00075 -0.00025 1.85691 A3 1.99566 0.00008 -0.00019 0.00085 0.00066 1.99632 A4 1.76442 0.00029 -0.00032 0.00247 0.00215 1.76657 A5 2.06608 0.00004 -0.00035 0.00035 -0.00000 2.06608 A6 1.99360 -0.00020 0.00032 -0.00202 -0.00170 1.99190 A7 2.13345 -0.00015 0.00007 -0.00062 -0.00056 2.13290 A8 1.88296 -0.00011 0.00014 -0.00181 -0.00168 1.88128 A9 1.91872 -0.00010 0.00076 -0.00100 -0.00024 1.91848 A10 1.89613 0.00010 -0.00044 0.00111 0.00067 1.89680 A11 1.93458 0.00008 -0.00057 -0.00033 -0.00090 1.93368 A12 1.92704 0.00002 0.00025 0.00147 0.00172 1.92876 A13 1.90400 0.00001 -0.00013 0.00057 0.00044 1.90444 A14 1.92278 0.00000 -0.00084 -0.00038 -0.00122 1.92156 A15 1.96500 -0.00003 0.00059 -0.00091 -0.00032 1.96468 A16 1.91232 -0.00001 0.00005 0.00092 0.00097 1.91329 A17 1.85577 -0.00001 0.00015 -0.00032 -0.00018 1.85559 A18 1.88432 0.00000 0.00043 0.00030 0.00074 1.88506 A19 1.92141 0.00004 -0.00038 0.00039 0.00001 1.92142 A20 1.93761 -0.00004 -0.00079 0.00049 -0.00034 1.93727 A21 1.90276 0.00007 -0.00008 0.00070 0.00063 1.90339 A22 1.84958 0.00000 -0.00058 -0.00049 -0.00108 1.84850 A23 1.92605 -0.00001 0.00056 -0.00015 0.00041 1.92646 A24 1.98796 0.00001 0.00038 -0.00013 0.00026 1.98822 A25 1.86164 -0.00002 -0.00016 0.00083 0.00066 1.86230 A26 1.93627 -0.00005 -0.00008 -0.00076 -0.00084 1.93543 A27 2.14065 0.00013 -0.00018 0.00061 0.00042 2.14107 A28 2.01769 -0.00012 0.00025 -0.00038 -0.00014 2.01755 A29 2.12458 -0.00001 -0.00001 -0.00019 -0.00021 2.12436 A30 2.10207 -0.00003 0.00001 0.00007 0.00008 2.10215 A31 2.02686 -0.00000 -0.00003 0.00007 0.00004 2.02690 A32 2.15425 0.00003 0.00002 -0.00016 -0.00014 2.15412 A33 2.03534 0.00001 0.00005 0.00009 0.00014 2.03547 A34 2.11200 -0.00003 0.00009 -0.00050 -0.00041 2.11159 A35 2.13581 0.00002 -0.00014 0.00041 0.00027 2.13609 A36 2.15754 0.00007 -0.00018 0.00013 -0.00005 2.15748 A37 2.08641 -0.00004 0.00004 -0.00020 -0.00016 2.08625 A38 2.03887 -0.00002 0.00014 0.00008 0.00022 2.03909 A39 2.09898 -0.00005 0.00007 -0.00001 0.00006 2.09904 A40 2.04740 0.00001 0.00007 -0.00009 -0.00003 2.04737 A41 2.05505 -0.00009 0.00027 -0.00023 0.00005 2.05509 A42 2.18073 0.00008 -0.00034 0.00032 -0.00001 2.18072 A43 2.07935 0.00002 -0.00036 -0.00104 -0.00142 2.07793 A44 2.01594 -0.00003 -0.00008 -0.00133 -0.00142 2.01452 A45 2.03502 0.00003 -0.00048 -0.00118 -0.00168 2.03334 A46 1.78425 0.00000 -0.00095 0.00047 -0.00049 1.78375 A47 1.91677 -0.00002 -0.00015 -0.00046 -0.00061 1.91616 A48 1.95232 0.00002 0.00045 0.00032 0.00077 1.95309 A49 1.93130 -0.00002 -0.00019 -0.00099 -0.00117 1.93013 A50 1.99135 0.00002 0.00061 0.00066 0.00127 1.99262 A51 1.88646 -0.00001 0.00016 -0.00004 0.00012 1.88659 A52 1.78245 0.00010 -0.00038 0.00103 0.00063 1.78309 A53 1.85840 -0.00005 0.00012 -0.00104 -0.00092 1.85748 A54 1.95464 -0.00000 0.00016 0.00007 0.00023 1.95486 A55 1.96527 -0.00005 -0.00011 -0.00035 -0.00046 1.96482 A56 1.96107 0.00001 0.00030 0.00054 0.00084 1.96191 A57 1.93463 0.00000 -0.00010 -0.00024 -0.00034 1.93429 A58 1.88383 -0.00003 0.00013 -0.00059 -0.00045 1.88338 A59 1.94902 0.00013 -0.00171 0.00412 0.00241 1.95143 A60 1.90880 -0.00011 -0.00032 -0.00076 -0.00108 1.90772 D1 1.00591 0.00010 0.00207 0.00319 0.00526 1.01117 D2 -0.82669 -0.00015 0.00226 0.00099 0.00324 -0.82345 D3 -3.04435 0.00011 0.00158 0.00362 0.00519 -3.03916 D4 -3.07528 0.00000 -0.00582 0.00079 -0.00503 -3.08031 D5 -1.16895 -0.00003 -0.00535 0.00046 -0.00490 -1.17385 D6 1.02199 -0.00003 -0.00541 0.00004 -0.00538 1.01661 D7 -1.86268 0.00007 -0.00302 0.01106 0.00804 -1.85464 D8 2.59489 0.00013 -0.00312 0.01115 0.00803 2.60292 D9 0.35622 -0.00002 -0.00264 0.01014 0.00750 0.36372 D10 -2.77430 0.00006 0.00985 0.00030 0.01016 -2.76415 D11 -0.66279 0.00003 0.00970 -0.00182 0.00788 -0.65490 D12 1.41955 0.00004 0.00972 -0.00104 0.00868 1.42823 D13 1.03978 -0.00006 0.00258 0.00264 0.00522 1.04501 D14 3.10799 -0.00008 0.00258 0.00139 0.00397 3.11196 D15 -1.03080 -0.00006 0.00253 0.00194 0.00446 -1.02634 D16 -1.06180 0.00008 0.00189 0.00521 0.00711 -1.05469 D17 1.00640 0.00006 0.00190 0.00397 0.00586 1.01226 D18 -3.13239 0.00009 0.00185 0.00451 0.00635 -3.12603 D19 3.10947 0.00000 0.00227 0.00373 0.00601 3.11547 D20 -1.10551 -0.00002 0.00227 0.00248 0.00475 -1.10076 D21 1.03889 0.00001 0.00222 0.00302 0.00524 1.04413 D22 2.00854 0.00000 0.00476 0.00012 0.00488 2.01342 D23 -0.12552 0.00004 0.00444 0.00165 0.00609 -0.11943 D24 -2.18699 -0.00001 0.00459 0.00120 0.00580 -2.18120 D25 -1.64828 -0.00004 -0.00005 -0.00078 -0.00083 -1.64911 D26 2.57085 0.00000 0.00020 -0.00043 -0.00023 2.57062 D27 0.45357 0.00003 0.00016 0.00050 0.00066 0.45422 D28 0.45880 -0.00005 -0.00064 -0.00200 -0.00264 0.45616 D29 -1.60525 -0.00002 -0.00040 -0.00165 -0.00205 -1.60730 D30 2.56065 0.00001 -0.00044 -0.00072 -0.00116 2.55949 D31 2.49561 -0.00003 -0.00025 -0.00162 -0.00186 2.49374 D32 0.43156 0.00000 0.00000 -0.00127 -0.00127 0.43029 D33 -1.68573 0.00003 -0.00004 -0.00034 -0.00038 -1.68611 D34 -2.41214 -0.00003 -0.00641 -0.00033 -0.00674 -2.41888 D35 -0.26561 0.00003 -0.00635 -0.00037 -0.00672 -0.27233 D36 1.83190 -0.00004 -0.00649 -0.00166 -0.00815 1.82375 D37 0.18835 0.00002 0.00477 -0.00292 0.00185 0.19020 D38 -2.92870 0.00000 0.00309 -0.00436 -0.00127 -2.92997 D39 -1.87304 -0.00004 0.00532 -0.00271 0.00261 -1.87043 D40 1.29309 -0.00006 0.00364 -0.00415 -0.00051 1.29258 D41 2.26807 0.00003 0.00530 -0.00226 0.00304 2.27110 D42 -0.84899 0.00001 0.00362 -0.00370 -0.00008 -0.84907 D43 0.54314 -0.00007 0.00566 -0.00101 0.00464 0.54779 D44 -1.50768 -0.00004 0.00643 0.00008 0.00650 -1.50118 D45 2.68089 -0.00004 0.00603 0.00023 0.00626 2.68715 D46 2.63482 0.00002 0.00539 -0.00054 0.00484 2.63966 D47 0.58399 0.00005 0.00616 0.00055 0.00670 0.59070 D48 -1.51062 0.00005 0.00576 0.00070 0.00646 -1.50416 D49 -1.54769 -0.00003 0.00538 -0.00012 0.00526 -1.54243 D50 2.68467 -0.00000 0.00615 0.00097 0.00712 2.69179 D51 0.59006 0.00000 0.00576 0.00112 0.00688 0.59693 D52 -3.11386 0.00000 -0.00074 -0.00079 -0.00153 -3.11539 D53 0.02354 -0.00005 -0.00057 -0.00408 -0.00465 0.01889 D54 0.00171 0.00002 0.00105 0.00074 0.00178 0.00350 D55 3.13912 -0.00003 0.00122 -0.00256 -0.00134 3.13778 D56 3.09138 -0.00000 0.00032 0.00097 0.00129 3.09267 D57 -0.04961 0.00001 0.00030 0.00217 0.00246 -0.04714 D58 -0.02592 -0.00003 -0.00135 -0.00046 -0.00181 -0.02772 D59 3.11628 -0.00001 -0.00136 0.00073 -0.00063 3.11564 D60 0.01705 -0.00001 -0.00013 -0.00092 -0.00105 0.01600 D61 -3.13325 -0.00002 -0.00011 -0.00077 -0.00089 -3.13413 D62 -3.12004 0.00005 -0.00032 0.00263 0.00231 -3.11773 D63 0.01286 0.00003 -0.00030 0.00277 0.00247 0.01533 D64 -0.01275 0.00001 -0.00050 0.00094 0.00043 -0.01232 D65 -3.12413 -0.00002 -0.00025 0.00033 0.00008 -3.12405 D66 3.13767 0.00002 -0.00052 0.00079 0.00027 3.13794 D67 0.02629 -0.00000 -0.00027 0.00019 -0.00008 0.02621 D68 -0.01187 -0.00001 0.00018 -0.00072 -0.00053 -0.01241 D69 3.10027 0.00001 -0.00007 -0.00013 -0.00019 3.10007 D70 -0.38111 0.00003 -0.00038 -0.00525 -0.00562 -0.38673 D71 -2.93803 -0.00002 0.00139 0.00125 0.00264 -2.93539 D72 2.78868 0.00001 -0.00013 -0.00582 -0.00595 2.78272 D73 0.23175 -0.00005 0.00164 0.00068 0.00231 0.23407 D74 0.03019 0.00002 0.00071 0.00045 0.00116 0.03135 D75 -3.11205 0.00000 0.00073 -0.00084 -0.00011 -3.11216 D76 -0.59509 0.00006 -0.00287 0.00144 -0.00142 -0.59652 D77 1.39128 0.00003 -0.00299 0.00066 -0.00233 1.38894 D78 -2.69245 0.00000 -0.00297 0.00049 -0.00249 -2.69494 D79 1.44531 0.00003 -0.00363 0.00073 -0.00290 1.44242 D80 -2.85150 0.00001 -0.00375 -0.00006 -0.00381 -2.85531 D81 -0.65205 -0.00003 -0.00373 -0.00023 -0.00396 -0.65601 D82 -2.70606 0.00002 -0.00311 0.00040 -0.00271 -2.70877 D83 -0.71969 -0.00000 -0.00324 -0.00038 -0.00362 -0.72331 D84 1.47976 -0.00004 -0.00322 -0.00055 -0.00377 1.47599 D85 2.96463 -0.00007 -0.00282 -0.01395 -0.01678 2.94785 D86 1.02509 -0.00013 -0.00238 -0.01442 -0.01680 1.00830 D87 -1.18855 -0.00010 -0.00262 -0.01467 -0.01729 -1.20584 Item Value Threshold Converged? Maximum Force 0.000294 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.053090 0.001800 NO RMS Displacement 0.009425 0.001200 NO Predicted change in Energy=-6.305711D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.135237 0.053078 -0.021866 2 8 0 0.147050 0.313123 1.552174 3 6 0 1.367912 0.323178 2.320667 4 6 0 1.004439 0.055346 3.774929 5 8 0 0.356548 -1.219724 3.894547 6 6 0 1.139343 -2.117444 4.665724 7 7 0 1.102881 -3.449462 4.037214 8 6 0 0.594331 -3.660649 2.796708 9 6 0 0.555535 -4.916796 2.271319 10 6 0 1.053564 -5.974171 3.098783 11 7 0 1.547244 -5.784725 4.309732 12 6 0 1.618156 -4.526051 4.835027 13 8 0 2.086216 -4.248762 5.935094 14 7 0 1.061787 -7.256790 2.622160 15 1 0 0.435331 -7.504464 1.870412 16 1 0 1.247055 -7.974638 3.310374 17 1 0 0.157909 -5.094397 1.279549 18 1 0 0.227398 -2.785363 2.276586 19 6 0 2.542889 -1.499894 4.734174 20 6 0 2.238749 0.000681 4.691567 21 8 0 1.825208 0.510306 5.954117 22 1 0 2.528543 0.323938 6.596002 23 1 0 3.078298 0.587796 4.288413 24 1 0 3.124096 -1.800658 3.854347 25 1 0 3.085919 -1.820709 5.625055 26 1 0 0.713848 -2.230480 5.666589 27 1 0 0.308273 0.822952 4.127182 28 1 0 2.052269 -0.443492 1.943648 29 1 0 1.839315 1.306980 2.217682 30 8 0 0.846833 -1.399676 -0.086372 31 1 0 0.974691 -1.698609 -1.001850 32 8 0 1.296264 1.002524 -0.652894 33 1 0 0.883140 1.751163 -1.115213 34 8 0 -1.185065 0.214750 -0.655052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.595420 0.000000 3 C 2.660808 1.442631 0.000000 4 C 3.895018 2.396289 1.522736 0.000000 5 O 4.123990 2.807173 2.424975 1.435226 0.000000 6 C 5.262404 4.072652 3.392370 2.352176 1.418937 7 N 5.447958 4.609347 4.153262 3.515986 2.355652 8 C 4.684751 4.188053 4.086064 3.864417 2.686988 9 C 5.489535 5.294911 5.302802 5.213880 4.042623 10 C 6.849051 6.537877 6.353021 6.067508 4.870712 11 N 7.405164 6.837282 6.426120 5.889574 4.735965 12 C 6.837900 6.029833 5.468057 4.742326 3.661687 13 O 7.602468 6.616733 5.872196 4.935777 4.041120 14 N 7.828381 7.699689 7.592136 7.402668 6.209871 15 H 7.796615 7.829371 7.895847 7.816763 6.603126 16 H 8.762659 8.543317 8.357504 8.047069 6.838357 17 H 5.309491 5.414399 5.647845 5.784754 4.678757 18 H 3.653508 3.183056 3.311456 3.304308 2.255150 19 C 5.552335 4.376323 3.244870 2.388671 2.358719 20 C 5.161779 3.785316 2.546278 1.538420 2.380612 21 O 6.227152 4.715103 3.666892 2.372659 3.064604 22 H 7.042546 5.577797 4.430074 3.217684 3.794511 23 H 5.246526 4.019286 2.620586 2.201831 3.290924 24 H 5.233989 4.316350 3.153893 2.818511 2.828148 25 H 6.641183 5.456972 4.297299 3.357843 3.287142 26 H 6.156943 4.870276 4.259597 2.981245 2.071092 27 H 4.223417 2.629940 2.153162 1.094509 2.056448 28 H 2.790132 2.087002 1.094656 2.168035 2.698891 29 H 3.080864 2.072296 1.095761 2.165323 3.375605 30 O 1.618958 2.471480 3.005592 4.129355 4.015032 31 H 2.175651 3.354862 3.909138 5.088699 4.958441 32 O 1.627153 2.580367 3.051018 4.537392 5.147881 33 H 2.153661 3.118451 3.752254 5.177257 5.848176 34 O 1.473180 2.579933 3.922288 4.944093 5.013296 6 7 8 9 10 6 C 0.000000 7 N 1.473304 0.000000 8 C 2.484298 1.357232 0.000000 9 C 3.729661 2.360305 1.362147 0.000000 10 C 4.163772 2.693927 2.377925 1.432052 0.000000 11 N 3.707029 2.392735 2.776506 2.427327 1.321366 12 C 2.461567 1.435639 2.439648 2.802578 2.330313 13 O 2.655256 2.282056 3.524353 4.026475 3.476790 14 N 5.531279 4.061997 3.630594 2.419701 1.368338 15 H 6.109777 4.645826 3.957047 2.621298 2.057402 16 H 6.012928 4.585445 4.393223 3.302762 2.020911 17 H 4.614287 3.347163 2.132574 1.083170 2.210387 18 H 2.643055 2.075406 1.082263 2.156550 3.395152 19 C 1.534925 2.521941 3.495642 4.657300 4.991166 20 C 2.386592 3.690781 4.438462 5.733445 6.296069 21 O 3.005901 4.458255 5.374119 6.680457 7.127188 22 H 3.408255 4.776867 5.835473 7.075375 7.353386 23 H 3.349662 4.501646 5.142427 6.382282 6.969517 24 H 2.167471 2.614824 3.313288 4.337487 4.719766 25 H 2.190326 3.017700 4.194393 5.218825 5.269133 26 H 1.093414 2.071745 3.208720 4.332345 4.552390 27 H 3.102682 4.346610 4.685581 6.037390 6.914763 28 H 3.323439 3.784205 3.633647 4.728427 5.737609 29 H 4.267265 5.145558 5.153891 6.355025 7.376239 30 O 4.814890 4.612065 3.672588 4.244254 5.577988 31 H 5.685414 5.336112 4.292239 4.609344 5.924681 32 O 6.168187 6.469520 5.842743 6.643647 7.925166 33 H 6.960674 7.324089 6.683879 7.485826 8.801567 34 O 6.257208 6.377969 5.486311 6.158416 7.576640 11 12 13 14 15 11 N 0.000000 12 C 1.365731 0.000000 13 O 2.300321 1.227240 0.000000 14 N 2.291407 3.558548 4.590558 0.000000 15 H 3.184986 4.365657 5.463210 1.009413 0.000000 16 H 2.425810 3.788804 4.634167 1.011567 1.718560 17 H 3.404235 3.885455 5.109557 2.701026 2.496899 18 H 3.856404 3.392613 4.356768 4.561720 4.741110 19 C 4.419415 3.165901 3.034309 6.308416 6.978380 20 C 5.839084 4.571326 4.430281 7.637970 8.218177 21 O 6.512195 5.163345 4.766258 8.486020 9.101920 22 H 6.595888 5.239488 4.641340 8.683907 9.380651 23 H 6.553900 5.346235 5.204621 8.269235 8.849670 24 H 4.308901 3.264561 3.376376 5.961609 6.610511 25 H 4.450957 3.177633 2.644045 6.531881 7.309448 26 H 3.894646 2.603635 2.455392 5.886714 6.504109 27 H 6.725308 5.552358 5.670265 8.253188 8.628732 28 H 5.863631 5.021535 5.514787 6.918270 7.244112 29 H 7.399612 6.397160 6.689273 8.608502 8.929350 30 O 6.248597 5.881269 6.775796 6.456635 6.423921 31 H 6.725851 6.517485 7.473953 6.635843 6.499904 32 O 8.411742 7.796540 8.461774 8.888039 8.914994 33 H 9.309171 8.680381 9.335594 9.754132 9.735559 34 O 8.252774 7.776516 8.605477 8.462409 8.281902 16 17 18 19 20 16 H 0.000000 17 H 3.688669 0.000000 18 H 5.388599 2.516058 0.000000 19 C 6.754902 5.526573 3.612986 0.000000 20 C 8.154562 6.475461 4.199966 1.531680 0.000000 21 O 8.906061 7.486266 5.190247 2.458502 1.422942 22 H 9.016870 7.952543 5.798308 2.606334 1.953291 23 H 8.810521 7.061816 4.853172 2.200867 1.100945 24 H 6.475895 5.126067 3.442359 1.096520 2.174765 25 H 6.827153 6.178487 4.507099 1.091546 2.215075 26 H 6.231486 5.268511 3.469388 2.179115 2.872990 27 H 8.885161 6.568611 4.056006 3.279872 2.172878 28 H 7.696393 5.065623 2.987534 3.023860 2.789826 29 H 9.364464 6.684672 4.398751 3.834878 2.825964 30 O 7.411355 3.998915 2.808451 5.111195 5.169829 31 H 7.619580 4.171725 3.533783 5.949849 6.074573 32 O 9.813224 6.496356 4.906365 6.069323 5.518626 33 H 10.691560 7.288520 5.702136 6.894887 6.214544 34 O 9.418380 5.808037 4.426084 6.773580 6.352532 21 22 23 24 25 21 O 0.000000 22 H 0.970273 0.000000 23 H 2.085859 2.386801 0.000000 24 H 3.381819 3.519271 2.428008 0.000000 25 H 2.670450 2.419280 2.754553 1.771233 0.000000 26 H 2.971482 3.268330 3.928444 3.046024 2.407562 27 H 2.395105 3.357631 2.784660 3.858320 4.116781 28 H 4.128577 4.739218 2.759386 2.577108 4.064224 29 H 3.820449 4.539944 2.517981 3.739886 4.790266 30 O 6.410363 7.103036 5.297945 4.569024 6.149078 31 H 7.347664 8.014519 6.135120 5.311592 6.956153 32 O 6.646401 7.384137 5.269171 5.613735 7.112394 33 H 7.238966 8.012937 5.947379 6.506446 7.939881 34 O 7.268439 8.147428 6.538598 6.554800 7.862832 26 27 28 29 30 26 H 0.000000 27 H 3.443503 0.000000 28 H 4.341081 3.068098 0.000000 29 H 5.067076 2.494907 1.784544 0.000000 30 O 5.814162 4.794180 2.547223 3.690484 0.000000 31 H 6.694700 5.754073 3.378232 4.488488 0.971498 32 O 7.122317 4.884414 3.066682 2.937313 2.508685 33 H 7.866065 5.354881 3.942081 3.495677 3.314757 34 O 7.039045 5.046754 4.203195 4.311895 2.656761 31 32 33 34 31 H 0.000000 32 O 2.742499 0.000000 33 H 3.452847 0.972044 0.000000 34 O 2.906158 2.603379 2.617209 0.000000 Stoichiometry C9H14N3O7P Framework group C1[X(C9H14N3O7P)] Deg. of freedom 96 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 3.330437 -1.256122 -0.076146 2 8 0 2.669659 0.117221 -0.548022 3 6 0 2.074162 1.043967 0.383488 4 6 0 1.101799 1.922663 -0.391835 5 8 0 0.084896 1.113967 -1.001583 6 6 0 -1.192255 1.407133 -0.457228 7 7 0 -1.930389 0.147893 -0.256987 8 6 0 -1.341994 -1.070766 -0.360622 9 6 0 -2.074745 -2.207212 -0.196273 10 6 0 -3.472439 -2.037398 0.065234 11 7 0 -4.060108 -0.858064 0.164350 12 6 0 -3.329914 0.288293 0.030546 13 8 0 -3.780414 1.425009 0.135644 14 7 0 -4.260760 -3.138638 0.260605 15 1 0 -3.955912 -4.030234 -0.101388 16 1 0 -5.257444 -2.965866 0.254397 17 1 0 -1.612814 -3.184144 -0.270295 18 1 0 -0.282942 -1.071361 -0.583563 19 6 0 -0.928577 2.186655 0.838463 20 6 0 0.369211 2.930935 0.510074 21 8 0 0.147570 4.092193 -0.281834 22 1 0 -0.463342 4.670737 0.201386 23 1 0 0.951452 3.177108 1.411447 24 1 0 -0.772258 1.486431 1.667683 25 1 0 -1.764290 2.838904 1.098514 26 1 0 -1.777480 2.006028 -1.160357 27 1 0 1.637185 2.449915 -1.187648 28 1 0 1.554987 0.494893 1.175477 29 1 0 2.868846 1.652059 0.830024 30 8 0 2.071819 -1.947827 0.671149 31 1 0 2.315458 -2.795219 1.079041 32 8 0 4.289061 -0.894073 1.187811 33 1 0 5.219015 -0.934526 0.907778 34 8 0 4.006195 -2.006096 -1.149062 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4110948 0.2021664 0.1439160 Standard basis: 6-31G(d) (6D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 332 symmetry adapted basis functions of A symmetry. 332 basis functions, 640 primitive gaussians, 332 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1848.7497047311 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 332 RedAO= T EigKep= 1.17D-03 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-13362/484748/Gau-9705.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000193 0.000295 0.000538 Ang= -0.07 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) = -1383.63509242 A.U. after 10 cycles NFock= 10 Conv=0.37D-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 -0.000263748 -0.000220446 0.000022818 2 8 0.000020217 0.000079435 -0.000195507 3 6 -0.000160998 -0.000050878 0.000076747 4 6 0.000148580 -0.000216312 0.000003431 5 8 -0.000117455 -0.000007614 0.000005171 6 6 0.000116509 0.000132098 -0.000217788 7 7 -0.000057680 0.000109267 0.000008532 8 6 -0.000040650 0.000030103 0.000132096 9 6 0.000052669 -0.000095943 -0.000015700 10 6 0.000051824 0.000089460 -0.000004937 11 7 0.000000466 -0.000037273 -0.000012323 12 6 -0.000014543 -0.000085170 0.000208850 13 8 0.000001084 0.000035982 -0.000155641 14 7 -0.000201818 -0.000114602 0.000110598 15 1 0.000083370 0.000031395 -0.000038013 16 1 0.000078699 0.000048118 -0.000034132 17 1 -0.000017958 -0.000024411 -0.000028746 18 1 -0.000021651 0.000183324 -0.000083994 19 6 0.000063950 0.000008910 0.000004173 20 6 -0.000037773 -0.000020417 0.000164174 21 8 0.000190825 0.000063238 0.000010960 22 1 -0.000046455 -0.000035710 0.000064528 23 1 -0.000001469 0.000012588 0.000012721 24 1 0.000036213 -0.000056145 0.000051762 25 1 -0.000008735 0.000025097 0.000015083 26 1 -0.000015719 -0.000062583 -0.000003873 27 1 -0.000015037 -0.000028155 -0.000077608 28 1 -0.000037734 0.000031778 -0.000088414 29 1 -0.000074369 0.000004750 0.000057940 30 8 0.000122909 0.000088560 -0.000044284 31 1 -0.000084943 0.000106765 0.000055345 32 8 0.000278276 0.000038457 -0.000077654 33 1 -0.000019311 -0.000027045 0.000032150 34 8 -0.000007546 -0.000036620 0.000041536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278276 RMS 0.000092904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000304484 RMS 0.000068919 Search for a local minimum. Step number 54 out of a maximum of 192 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 23 25 27 28 29 30 31 33 34 35 36 37 38 39 32 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 DE= -4.34D-06 DEPred=-6.31D-06 R= 6.88D-01 TightC=F SS= 1.41D+00 RLast= 5.11D-02 DXNew= 2.8284D-01 1.5317D-01 Trust test= 6.88D-01 RLast= 5.11D-02 DXMaxT set to 1.68D-01 ITU= 1 1 1 -1 -1 1 1 1 1 0 -1 1 -1 0 -1 -1 0 0 -1 1 ITU= 1 -1 1 -1 1 1 1 1 -1 1 -1 1 1 -1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00046 0.00136 0.00286 0.00372 0.00386 Eigenvalues --- 0.00573 0.00650 0.00724 0.01186 0.01502 Eigenvalues --- 0.01616 0.01818 0.02014 0.02226 0.02312 Eigenvalues --- 0.02520 0.02625 0.02977 0.03152 0.03641 Eigenvalues --- 0.04417 0.05302 0.05415 0.05651 0.05841 Eigenvalues --- 0.06097 0.06195 0.06491 0.06822 0.06996 Eigenvalues --- 0.07498 0.07782 0.08269 0.09297 0.11296 Eigenvalues --- 0.12413 0.13429 0.13688 0.14330 0.14681 Eigenvalues --- 0.14909 0.15617 0.15962 0.16017 0.16077 Eigenvalues --- 0.16124 0.16342 0.16846 0.17758 0.18348 Eigenvalues --- 0.19309 0.21288 0.22055 0.22327 0.22785 Eigenvalues --- 0.24644 0.24939 0.25097 0.25242 0.25462 Eigenvalues --- 0.28667 0.29448 0.30431 0.30806 0.31969 Eigenvalues --- 0.34077 0.34082 0.34120 0.34199 0.34334 Eigenvalues --- 0.34385 0.34649 0.35257 0.35813 0.36458 Eigenvalues --- 0.36986 0.39750 0.41381 0.42549 0.43317 Eigenvalues --- 0.43482 0.45226 0.45676 0.45798 0.46315 Eigenvalues --- 0.47592 0.48042 0.49604 0.50775 0.51905 Eigenvalues --- 0.52854 0.53104 0.57175 0.63165 0.75434 Eigenvalues --- 0.90175 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-4.30857419D-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: 0.92586 -0.24397 0.79038 -0.19391 -0.18020 RFO-DIIS coefs: -0.09816 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00226956 RMS(Int)= 0.00000426 Iteration 2 RMS(Cart)= 0.00000387 RMS(Int)= 0.00000361 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01491 -0.00002 -0.00011 -0.00000 -0.00012 3.01479 R2 3.05939 -0.00016 0.00006 -0.00016 -0.00011 3.05928 R3 3.07487 0.00021 0.00005 0.00028 0.00033 3.07521 R4 2.78391 -0.00002 -0.00002 0.00003 0.00001 2.78391 R5 2.72618 0.00005 -0.00006 0.00012 0.00007 2.72625 R6 2.87755 0.00006 -0.00001 0.00009 0.00008 2.87764 R7 2.06860 -0.00002 -0.00002 0.00000 -0.00001 2.06859 R8 2.07069 -0.00003 -0.00000 -0.00004 -0.00004 2.07065 R9 2.71219 -0.00012 -0.00007 -0.00018 -0.00026 2.71193 R10 2.90719 0.00026 0.00012 0.00040 0.00052 2.90771 R11 2.06832 -0.00003 0.00002 -0.00004 -0.00001 2.06831 R12 2.68140 -0.00010 -0.00005 -0.00027 -0.00033 2.68108 R13 2.78414 -0.00019 -0.00007 -0.00018 -0.00025 2.78389 R14 2.90059 0.00000 -0.00015 0.00003 -0.00011 2.90047 R15 2.06625 0.00001 0.00002 0.00009 0.00012 2.06637 R16 2.56480 -0.00003 -0.00001 0.00002 0.00001 2.56480 R17 2.71296 0.00004 0.00003 0.00002 0.00005 2.71301 R18 2.57408 0.00013 0.00002 0.00012 0.00015 2.57423 R19 2.04518 0.00020 0.00003 0.00034 0.00037 2.04555 R20 2.70619 0.00003 -0.00000 0.00009 0.00009 2.70628 R21 2.04689 0.00004 0.00001 0.00006 0.00006 2.04696 R22 2.49702 -0.00002 -0.00001 0.00006 0.00005 2.49707 R23 2.58578 0.00002 0.00002 -0.00007 -0.00005 2.58574 R24 2.58086 -0.00002 0.00001 -0.00006 -0.00005 2.58081 R25 2.31915 -0.00013 -0.00003 -0.00006 -0.00008 2.31907 R26 1.90751 -0.00003 -0.00001 -0.00004 -0.00005 1.90746 R27 1.91158 -0.00004 -0.00001 -0.00005 -0.00006 1.91153 R28 2.89446 -0.00003 0.00005 0.00002 0.00007 2.89452 R29 2.07212 -0.00001 0.00002 0.00001 0.00003 2.07215 R30 2.06272 0.00000 -0.00001 -0.00007 -0.00009 2.06263 R31 2.68897 0.00004 -0.00005 0.00013 0.00008 2.68905 R32 2.08048 0.00000 -0.00000 0.00001 0.00001 2.08049 R33 1.83355 0.00002 -0.00000 -0.00000 -0.00000 1.83355 R34 1.83587 -0.00010 -0.00001 -0.00002 -0.00003 1.83584 R35 1.83690 -0.00003 -0.00002 -0.00002 -0.00003 1.83686 A1 1.75414 0.00009 0.00010 0.00007 0.00017 1.75431 A2 1.85691 -0.00001 0.00005 0.00030 0.00035 1.85726 A3 1.99632 -0.00005 -0.00004 -0.00016 -0.00020 1.99612 A4 1.76657 -0.00022 -0.00035 -0.00062 -0.00097 1.76559 A5 2.06608 0.00004 0.00007 0.00016 0.00023 2.06631 A6 1.99190 0.00013 0.00014 0.00022 0.00036 1.99226 A7 2.13290 -0.00004 0.00014 0.00007 0.00020 2.13310 A8 1.88128 0.00030 0.00007 0.00073 0.00080 1.88208 A9 1.91848 -0.00018 0.00010 -0.00009 0.00000 1.91848 A10 1.89680 -0.00007 -0.00005 -0.00048 -0.00053 1.89627 A11 1.93368 0.00005 -0.00012 0.00045 0.00033 1.93401 A12 1.92876 -0.00015 0.00000 -0.00069 -0.00068 1.92807 A13 1.90444 0.00004 0.00000 0.00006 0.00006 1.90450 A14 1.92156 0.00000 -0.00022 0.00021 -0.00001 1.92155 A15 1.96468 0.00011 0.00008 0.00052 0.00061 1.96528 A16 1.91329 -0.00009 -0.00003 -0.00062 -0.00066 1.91263 A17 1.85559 0.00000 0.00010 0.00034 0.00043 1.85602 A18 1.88506 -0.00003 0.00015 -0.00029 -0.00013 1.88492 A19 1.92142 0.00001 -0.00008 -0.00016 -0.00024 1.92118 A20 1.93727 -0.00004 -0.00012 -0.00020 -0.00035 1.93693 A21 1.90339 -0.00013 -0.00012 -0.00033 -0.00045 1.90294 A22 1.84850 0.00013 -0.00015 0.00042 0.00026 1.84876 A23 1.92646 -0.00001 0.00020 -0.00021 -0.00001 1.92645 A24 1.98822 0.00007 0.00012 0.00032 0.00044 1.98866 A25 1.86230 -0.00004 0.00001 -0.00030 -0.00029 1.86201 A26 1.93543 -0.00003 -0.00005 0.00009 0.00004 1.93547 A27 2.14107 -0.00004 -0.00002 -0.00008 -0.00010 2.14097 A28 2.01755 -0.00004 0.00001 -0.00006 -0.00006 2.01749 A29 2.12436 0.00008 0.00004 0.00012 0.00015 2.12452 A30 2.10215 -0.00009 -0.00003 -0.00013 -0.00016 2.10199 A31 2.02690 0.00001 0.00006 -0.00009 -0.00003 2.02687 A32 2.15412 0.00008 -0.00003 0.00022 0.00019 2.15431 A33 2.03547 -0.00001 -0.00000 -0.00000 -0.00001 2.03546 A34 2.11159 0.00002 0.00002 0.00012 0.00014 2.11174 A35 2.13609 -0.00001 -0.00002 -0.00012 -0.00014 2.13595 A36 2.15748 0.00005 0.00002 0.00006 0.00008 2.15757 A37 2.08625 0.00001 -0.00000 0.00007 0.00007 2.08632 A38 2.03909 -0.00007 -0.00002 -0.00013 -0.00015 2.03894 A39 2.09904 -0.00003 -0.00000 -0.00006 -0.00007 2.09897 A40 2.04737 -0.00000 -0.00002 0.00002 -0.00001 2.04737 A41 2.05509 -0.00007 0.00000 -0.00018 -0.00018 2.05491 A42 2.18072 0.00007 0.00002 0.00016 0.00019 2.18091 A43 2.07793 0.00003 -0.00002 0.00084 0.00081 2.07874 A44 2.01452 0.00000 -0.00004 0.00075 0.00070 2.01522 A45 2.03334 0.00004 0.00004 0.00089 0.00092 2.03425 A46 1.78375 -0.00007 -0.00023 0.00006 -0.00018 1.78358 A47 1.91616 -0.00001 0.00001 0.00001 0.00002 1.91618 A48 1.95309 0.00005 0.00000 -0.00006 -0.00005 1.95304 A49 1.93013 0.00006 0.00003 0.00046 0.00050 1.93062 A50 1.99262 -0.00001 0.00003 -0.00030 -0.00027 1.99235 A51 1.88659 -0.00003 0.00014 -0.00014 -0.00001 1.88658 A52 1.78309 -0.00004 -0.00007 0.00003 -0.00005 1.78304 A53 1.85748 0.00007 0.00004 0.00034 0.00037 1.85785 A54 1.95486 0.00002 0.00000 -0.00008 -0.00007 1.95479 A55 1.96482 -0.00000 -0.00002 0.00012 0.00010 1.96492 A56 1.96191 0.00000 -0.00003 -0.00008 -0.00011 1.96180 A57 1.93429 -0.00004 0.00007 -0.00027 -0.00021 1.93408 A58 1.88338 0.00010 0.00002 0.00028 0.00031 1.88369 A59 1.95143 -0.00020 0.00001 -0.00108 -0.00107 1.95036 A60 1.90772 -0.00006 0.00022 -0.00038 -0.00016 1.90757 D1 1.01117 -0.00012 -0.00032 -0.00062 -0.00093 1.01023 D2 -0.82345 0.00009 0.00001 -0.00005 -0.00004 -0.82349 D3 -3.03916 -0.00004 -0.00018 -0.00046 -0.00065 -3.03981 D4 -3.08031 0.00001 0.00236 -0.00036 0.00200 -3.07831 D5 -1.17385 -0.00003 0.00235 -0.00019 0.00216 -1.17169 D6 1.01661 -0.00002 0.00230 -0.00031 0.00199 1.01860 D7 -1.85464 0.00001 0.00045 -0.00054 -0.00009 -1.85473 D8 2.60292 -0.00001 0.00045 -0.00048 -0.00003 2.60289 D9 0.36372 0.00003 0.00054 -0.00037 0.00017 0.36389 D10 -2.76415 -0.00005 0.00388 0.00056 0.00444 -2.75970 D11 -0.65490 0.00009 0.00384 0.00151 0.00535 -0.64955 D12 1.42823 -0.00000 0.00387 0.00124 0.00510 1.43334 D13 1.04501 -0.00007 -0.00054 -0.00078 -0.00132 1.04369 D14 3.11196 0.00000 -0.00051 0.00012 -0.00039 3.11157 D15 -1.02634 0.00002 -0.00058 -0.00017 -0.00075 -1.02709 D16 -1.05469 -0.00008 -0.00064 -0.00140 -0.00203 -1.05672 D17 1.01226 0.00000 -0.00061 -0.00049 -0.00110 1.01116 D18 -3.12603 0.00002 -0.00067 -0.00079 -0.00146 -3.12750 D19 3.11547 -0.00007 -0.00056 -0.00132 -0.00187 3.11360 D20 -1.10076 0.00001 -0.00053 -0.00041 -0.00095 -1.10171 D21 1.04413 0.00003 -0.00060 -0.00071 -0.00131 1.04282 D22 2.01342 0.00011 0.00185 0.00174 0.00359 2.01701 D23 -0.11943 -0.00003 0.00182 0.00078 0.00260 -0.11683 D24 -2.18120 -0.00002 0.00178 0.00093 0.00271 -2.17848 D25 -1.64911 -0.00003 -0.00060 -0.00184 -0.00243 -1.65155 D26 2.57062 -0.00003 -0.00056 -0.00211 -0.00268 2.56794 D27 0.45422 -0.00004 -0.00067 -0.00195 -0.00262 0.45160 D28 0.45616 0.00004 -0.00075 -0.00105 -0.00180 0.45436 D29 -1.60730 0.00004 -0.00072 -0.00133 -0.00204 -1.60934 D30 2.55949 0.00003 -0.00083 -0.00116 -0.00199 2.55750 D31 2.49374 0.00001 -0.00056 -0.00128 -0.00184 2.49190 D32 0.43029 0.00001 -0.00052 -0.00156 -0.00208 0.42821 D33 -1.68611 0.00000 -0.00063 -0.00139 -0.00202 -1.68813 D34 -2.41888 -0.00009 -0.00213 -0.00065 -0.00278 -2.42166 D35 -0.27233 0.00000 -0.00215 -0.00021 -0.00235 -0.27468 D36 1.82375 0.00004 -0.00219 0.00003 -0.00215 1.82160 D37 0.19020 0.00007 0.00093 -0.00042 0.00050 0.19070 D38 -2.92997 0.00007 0.00059 0.00049 0.00107 -2.92891 D39 -1.87043 -0.00005 0.00113 -0.00092 0.00021 -1.87022 D40 1.29258 -0.00005 0.00078 -0.00001 0.00077 1.29336 D41 2.27110 -0.00003 0.00111 -0.00102 0.00009 2.27119 D42 -0.84907 -0.00003 0.00076 -0.00011 0.00065 -0.84842 D43 0.54779 0.00004 0.00157 -0.00043 0.00114 0.54892 D44 -1.50118 0.00000 0.00164 -0.00099 0.00065 -1.50053 D45 2.68715 0.00001 0.00146 -0.00078 0.00068 2.68783 D46 2.63966 0.00001 0.00139 -0.00037 0.00101 2.64067 D47 0.59070 -0.00002 0.00146 -0.00094 0.00052 0.59122 D48 -1.50416 -0.00002 0.00128 -0.00073 0.00055 -1.50361 D49 -1.54243 -0.00001 0.00144 -0.00047 0.00097 -1.54146 D50 2.69179 -0.00004 0.00152 -0.00104 0.00048 2.69227 D51 0.59693 -0.00004 0.00134 -0.00083 0.00051 0.59744 D52 -3.11539 -0.00001 -0.00008 0.00053 0.00045 -3.11493 D53 0.01889 0.00002 0.00003 0.00164 0.00167 0.02057 D54 0.00350 -0.00002 0.00029 -0.00043 -0.00015 0.00335 D55 3.13778 0.00001 0.00040 0.00068 0.00107 3.13885 D56 3.09267 0.00001 -0.00010 -0.00055 -0.00065 3.09202 D57 -0.04714 -0.00005 -0.00015 -0.00105 -0.00120 -0.04834 D58 -0.02772 0.00001 -0.00044 0.00035 -0.00009 -0.02781 D59 3.11564 -0.00004 -0.00049 -0.00015 -0.00063 3.11501 D60 0.01600 0.00001 0.00001 0.00034 0.00034 0.01634 D61 -3.13413 0.00001 -0.00009 0.00028 0.00019 -3.13394 D62 -3.11773 -0.00002 -0.00011 -0.00086 -0.00097 -3.11869 D63 0.01533 -0.00002 -0.00021 -0.00091 -0.00112 0.01421 D64 -0.01232 -0.00001 -0.00015 -0.00019 -0.00035 -0.01267 D65 -3.12405 -0.00000 -0.00011 -0.00021 -0.00032 -3.12438 D66 3.13794 -0.00000 -0.00006 -0.00014 -0.00019 3.13775 D67 0.02621 0.00000 -0.00002 -0.00015 -0.00017 0.02604 D68 -0.01241 0.00000 -0.00001 0.00013 0.00012 -0.01229 D69 3.10007 -0.00000 -0.00005 0.00015 0.00010 3.10017 D70 -0.38673 0.00007 -0.00004 0.00266 0.00262 -0.38412 D71 -2.93539 -0.00007 0.00002 -0.00182 -0.00180 -2.93719 D72 2.78272 0.00007 -0.00000 0.00264 0.00264 2.78536 D73 0.23407 -0.00006 0.00006 -0.00184 -0.00178 0.23229 D74 0.03135 -0.00001 0.00029 -0.00019 0.00010 0.03145 D75 -3.11216 0.00005 0.00034 0.00034 0.00068 -3.11147 D76 -0.59652 0.00001 -0.00044 0.00105 0.00061 -0.59590 D77 1.38894 0.00007 -0.00045 0.00151 0.00106 1.39000 D78 -2.69494 0.00001 -0.00039 0.00116 0.00077 -2.69417 D79 1.44242 -0.00000 -0.00053 0.00129 0.00076 1.44317 D80 -2.85531 0.00006 -0.00054 0.00175 0.00121 -2.85410 D81 -0.65601 -0.00000 -0.00048 0.00140 0.00092 -0.65509 D82 -2.70877 0.00000 -0.00031 0.00124 0.00093 -2.70784 D83 -0.72331 0.00006 -0.00031 0.00170 0.00138 -0.72193 D84 1.47599 0.00000 -0.00026 0.00135 0.00109 1.47709 D85 2.94785 -0.00006 0.00230 -0.00275 -0.00045 2.94740 D86 1.00830 -0.00005 0.00237 -0.00303 -0.00065 1.00765 D87 -1.20584 -0.00001 0.00237 -0.00279 -0.00042 -1.20625 Item Value Threshold Converged? Maximum Force 0.000304 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.012203 0.001800 NO RMS Displacement 0.002270 0.001200 NO Predicted change in Energy=-2.076853D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.134392 0.053641 -0.021423 2 8 0 0.146138 0.316024 1.552167 3 6 0 1.366797 0.326791 2.321040 4 6 0 1.004633 0.055038 3.774947 5 8 0 0.357992 -1.220762 3.891871 6 6 0 1.140182 -2.117782 4.664158 7 7 0 1.103606 -3.449964 4.036315 8 6 0 0.596069 -3.661348 2.795423 9 6 0 0.556641 -4.917901 2.270848 10 6 0 1.052479 -5.975237 3.099759 11 7 0 1.545130 -5.785494 4.311110 12 6 0 1.616931 -4.526515 4.835482 13 8 0 2.084712 -4.248603 5.935463 14 7 0 1.059670 -7.258266 2.624299 15 1 0 0.435662 -7.506030 1.870583 16 1 0 1.244859 -7.976075 3.312530 17 1 0 0.160030 -5.095966 1.278718 18 1 0 0.231526 -2.785646 2.273911 19 6 0 2.543634 -1.500285 4.733655 20 6 0 2.239241 0.000292 4.691638 21 8 0 1.826255 0.509637 5.954529 22 1 0 2.529516 0.322839 6.596366 23 1 0 3.078667 0.587584 4.288471 24 1 0 3.125495 -1.800994 3.854225 25 1 0 3.085959 -1.821207 5.624870 26 1 0 0.713709 -2.230447 5.664715 27 1 0 0.307642 0.821149 4.128796 28 1 0 2.053154 -0.437035 1.941907 29 1 0 1.835467 1.312136 2.220599 30 8 0 0.846689 -1.398789 -0.084067 31 1 0 0.975772 -1.697205 -0.999527 32 8 0 1.295827 1.001630 -0.654341 33 1 0 0.882799 1.749521 -1.117916 34 8 0 -1.186067 0.214128 -0.654591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.595358 0.000000 3 C 2.660933 1.442668 0.000000 4 C 3.894836 2.397056 1.522780 0.000000 5 O 4.121647 2.807278 2.424896 1.435089 0.000000 6 C 5.261308 4.073822 3.393744 2.351641 1.418764 7 N 5.447923 4.611985 4.156359 3.516127 2.355026 8 C 4.684966 4.191374 4.089537 3.864960 2.686138 9 C 5.490813 5.298961 5.307133 5.214703 4.041783 10 C 6.850696 6.541900 6.357732 6.068145 4.869783 11 N 7.406519 6.840868 6.430569 5.889942 4.735170 12 C 6.838514 6.032709 5.471706 4.742391 3.661056 13 O 7.602470 6.618699 5.874835 4.935152 4.040501 14 N 7.830707 7.704147 7.597328 7.403475 6.208909 15 H 7.798659 7.833884 7.900824 7.817933 6.602744 16 H 8.764971 8.547805 8.362745 8.048000 6.837866 17 H 5.311260 5.418912 5.652346 5.785962 4.678137 18 H 3.652334 3.185681 3.313356 3.304586 2.254473 19 C 5.552469 4.378223 3.247132 2.388865 2.358763 20 C 5.161994 3.786429 2.547056 1.538693 2.381112 21 O 6.227546 4.716044 3.666985 2.373247 3.066697 22 H 7.043026 5.578932 4.430615 3.218290 3.796381 23 H 5.246812 4.020054 2.620934 2.202028 3.290817 24 H 5.235171 4.319468 3.157712 2.819432 2.827924 25 H 6.641342 5.458683 4.299385 3.357742 3.287190 26 H 6.155066 4.870288 4.259831 2.979816 2.070984 27 H 4.224145 2.630637 2.152715 1.094501 2.056227 28 H 2.788741 2.087033 1.094649 2.168310 2.700029 29 H 3.082877 2.071925 1.095739 2.164850 3.375152 30 O 1.618902 2.471561 3.005441 4.126808 4.009813 31 H 2.174872 3.354479 3.908404 5.085940 4.953223 32 O 1.627329 2.580798 3.051776 4.538659 5.146514 33 H 2.153699 3.118802 3.752976 5.179404 5.847732 34 O 1.473184 2.579716 3.922268 4.944217 5.011322 6 7 8 9 10 6 C 0.000000 7 N 1.473172 0.000000 8 C 2.484115 1.357236 0.000000 9 C 3.729493 2.360271 1.362226 0.000000 10 C 4.163531 2.693836 2.378027 1.432099 0.000000 11 N 3.706850 2.392729 2.776692 2.427447 1.321392 12 C 2.461430 1.435664 2.439777 2.802631 2.330264 13 O 2.654949 2.281919 3.524312 4.026458 3.476778 14 N 5.531012 4.061882 3.630707 2.419768 1.368313 15 H 6.110125 4.646312 3.957606 2.621691 2.057831 16 H 6.013107 4.585793 4.393768 3.303206 2.021295 17 H 4.614270 3.347238 2.132758 1.083204 2.210379 18 H 2.642911 2.075550 1.082460 2.156900 3.395508 19 C 1.534865 2.522144 3.495704 4.657645 4.991828 20 C 2.386404 3.690987 4.438835 5.734107 6.296779 21 O 3.006507 4.458723 5.374981 6.681287 7.127554 22 H 3.408857 4.777146 5.836020 7.075853 7.353479 23 H 3.349309 4.501804 5.142558 6.382929 6.970587 24 H 2.167444 2.615395 3.313604 4.338340 4.721325 25 H 2.190199 3.017628 4.194215 5.218853 5.269458 26 H 1.093475 2.071456 3.208450 4.331906 4.551616 27 H 3.101137 4.345633 4.685494 6.037439 6.914084 28 H 3.327023 3.790241 3.639750 4.735600 5.745751 29 H 4.268341 5.148790 5.157720 6.360132 7.381856 30 O 4.811313 4.609867 3.670619 4.244279 5.578797 31 H 5.681658 5.333686 4.289950 4.609111 5.925503 32 O 6.167770 6.469613 5.842422 6.644093 7.926485 33 H 6.960938 7.324582 6.683857 7.486295 8.802810 34 O 6.256064 6.377521 5.486157 6.158973 7.577234 11 12 13 14 15 11 N 0.000000 12 C 1.365705 0.000000 13 O 2.300370 1.227197 0.000000 14 N 2.291302 3.558418 4.590489 0.000000 15 H 3.185489 4.366180 5.463831 1.009386 0.000000 16 H 2.426102 3.789101 4.634563 1.011536 1.718998 17 H 3.404314 3.885538 5.109569 2.701015 2.496935 18 H 3.856789 3.392877 4.356777 4.562119 4.741980 19 C 4.420245 3.166577 3.034502 6.309190 6.979233 20 C 5.839684 4.571646 4.429909 7.638845 8.219253 21 O 6.512183 5.163227 4.765293 8.486366 9.102927 22 H 6.595691 5.239252 4.640337 8.683946 9.381281 23 H 6.555026 5.346953 5.204732 8.270622 8.850890 24 H 4.310746 3.266052 3.377214 5.963403 6.611919 25 H 4.451482 3.178029 2.644091 6.532296 7.309990 26 H 3.893824 2.602953 2.454772 5.885812 6.504193 27 H 6.724013 5.550780 5.667840 8.252637 8.628895 28 H 5.871731 5.028609 5.520647 6.926895 7.252038 29 H 7.404788 6.401188 6.692097 8.614908 8.935436 30 O 6.248887 5.880298 6.774133 6.458644 6.425574 31 H 6.726153 6.516395 7.472179 6.638114 6.501668 32 O 8.413258 7.797541 8.462435 8.889946 8.916020 33 H 9.310717 8.681620 9.336608 9.755803 9.736339 34 O 8.253066 7.776336 8.604812 8.463518 8.282956 16 17 18 19 20 16 H 0.000000 17 H 3.688939 0.000000 18 H 5.389445 2.516565 0.000000 19 C 6.755906 5.526942 3.612249 0.000000 20 C 8.155561 6.476341 4.199735 1.531716 0.000000 21 O 8.906486 7.487477 5.191243 2.458649 1.422984 22 H 9.016978 7.953320 5.798884 2.606467 1.953531 23 H 8.812013 7.062563 4.852149 2.200829 1.100951 24 H 6.477796 5.126798 3.441219 1.096534 2.175165 25 H 6.827808 6.178523 4.506313 1.091499 2.214885 26 H 6.231142 5.268276 3.469625 2.179136 2.872338 27 H 8.884583 6.569398 4.056521 3.279417 2.172941 28 H 7.705133 5.072414 2.990741 3.027364 2.790503 29 H 9.370805 6.690143 4.400828 3.837534 2.826659 30 O 7.413238 3.999726 2.803901 5.108852 5.167590 31 H 7.621709 4.172219 3.529023 5.946961 6.071837 32 O 9.815185 6.496725 4.904168 6.070182 5.520163 33 H 10.693323 7.288824 5.700561 6.896412 6.216965 34 O 9.419495 5.809197 4.425420 6.773706 6.353002 21 22 23 24 25 21 O 0.000000 22 H 0.970270 0.000000 23 H 2.085752 2.387056 0.000000 24 H 3.382059 3.519261 2.428182 0.000000 25 H 2.669900 2.418753 2.754685 1.771202 0.000000 26 H 2.971501 3.268700 3.927897 3.046148 2.407620 27 H 2.395104 3.357669 2.785432 3.858928 4.115742 28 H 4.129020 4.740076 2.758239 2.582104 4.067780 29 H 3.819204 4.539576 2.519249 3.744928 4.792768 30 O 6.408297 7.100992 5.295893 4.567807 6.146928 31 H 7.345227 8.012009 6.132320 5.309518 6.953481 32 O 6.648351 7.386169 5.270801 5.615118 7.113471 33 H 7.242023 8.016061 5.949870 6.508304 7.941610 34 O 7.269242 8.148236 6.539212 6.555891 7.862851 26 27 28 29 30 26 H 0.000000 27 H 3.440375 0.000000 28 H 4.343932 3.067951 0.000000 29 H 5.066574 2.493298 1.784560 0.000000 30 O 5.810149 4.792380 2.546585 3.693004 0.000000 31 H 6.690676 5.752234 3.376509 4.490481 0.971484 32 O 7.121493 4.887482 3.063300 2.941582 2.507777 33 H 7.865928 5.359166 3.938689 3.499223 3.313911 34 O 7.036955 5.047815 4.202186 4.313005 2.656896 31 32 33 34 31 H 0.000000 32 O 2.739581 0.000000 33 H 3.450012 0.972026 0.000000 34 O 2.906153 2.603836 2.617692 0.000000 Stoichiometry C9H14N3O7P Framework group C1[X(C9H14N3O7P)] Deg. of freedom 96 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 3.330452 -1.256619 -0.076626 2 8 0 2.672225 0.117729 -0.548932 3 6 0 2.077444 1.045603 0.381970 4 6 0 1.102090 1.922157 -0.392108 5 8 0 0.085636 1.111380 -0.999513 6 6 0 -1.191357 1.406195 -0.456130 7 7 0 -1.930334 0.147627 -0.255743 8 6 0 -1.342392 -1.071378 -0.357917 9 6 0 -2.076156 -2.207326 -0.193993 10 6 0 -3.474239 -2.036459 0.064999 11 7 0 -4.061391 -0.856715 0.162642 12 6 0 -3.330239 0.289081 0.029541 13 8 0 -3.779806 1.426176 0.134026 14 7 0 -4.263700 -3.137014 0.259448 15 1 0 -3.958467 -4.029744 -0.099337 16 1 0 -5.260300 -2.963940 0.253149 17 1 0 -1.614840 -3.184691 -0.266625 18 1 0 -0.282589 -1.072557 -0.578226 19 6 0 -0.928002 2.186824 0.838889 20 6 0 0.369697 2.931011 0.509774 21 8 0 0.147856 4.092325 -0.282070 22 1 0 -0.463181 4.670903 0.200948 23 1 0 0.952223 3.177371 1.410920 24 1 0 -0.772117 1.487340 1.668833 25 1 0 -1.763685 2.839411 1.097996 26 1 0 -1.775825 2.004740 -1.160281 27 1 0 1.635602 2.449155 -1.189335 28 1 0 1.561359 0.497458 1.176608 29 1 0 2.872579 1.655740 0.824843 30 8 0 2.070802 -1.945896 0.671051 31 1 0 2.314449 -2.792589 1.080354 32 8 0 4.289034 -0.896622 1.188175 33 1 0 5.219032 -0.938813 0.908607 34 8 0 4.004985 -2.007847 -1.149442 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4111701 0.2021027 0.1438838 Standard basis: 6-31G(d) (6D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 332 symmetry adapted basis functions of A symmetry. 332 basis functions, 640 primitive gaussians, 332 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1848.6859704257 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 332 RedAO= T EigKep= 1.17D-03 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-13362/484748/Gau-9705.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000073 -0.000002 0.000143 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) = -1383.63509533 A.U. after 8 cycles NFock= 8 Conv=0.52D-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 -0.000174104 -0.000165432 0.000047792 2 8 0.000008530 0.000072312 -0.000086985 3 6 -0.000035126 -0.000010341 0.000056790 4 6 0.000001242 -0.000073717 -0.000003358 5 8 -0.000045457 0.000061791 -0.000008101 6 6 0.000028698 -0.000021719 -0.000120129 7 7 -0.000074226 0.000071635 0.000005922 8 6 0.000023982 0.000044948 0.000015715 9 6 0.000027348 -0.000066395 0.000008468 10 6 0.000046733 0.000007549 -0.000027775 11 7 -0.000014230 -0.000022213 0.000004119 12 6 0.000023055 -0.000069640 0.000097528 13 8 0.000000992 0.000010386 -0.000068610 14 7 -0.000163942 -0.000022817 0.000089950 15 1 0.000075971 0.000030229 -0.000008383 16 1 0.000048791 0.000055876 -0.000033596 17 1 -0.000010441 -0.000006781 -0.000008824 18 1 -0.000026153 0.000040137 -0.000007742 19 6 0.000020509 0.000016323 -0.000000495 20 6 -0.000006416 -0.000026213 0.000067270 21 8 0.000107271 0.000048982 -0.000052411 22 1 -0.000027786 -0.000049321 0.000030720 23 1 -0.000011561 0.000011689 -0.000001300 24 1 0.000019687 -0.000015947 0.000040379 25 1 0.000006187 0.000001707 0.000037196 26 1 0.000029525 -0.000036841 -0.000003359 27 1 -0.000011325 0.000003042 -0.000034855 28 1 -0.000036949 0.000017350 -0.000061711 29 1 -0.000027005 0.000000626 0.000043045 30 8 0.000076338 0.000026783 -0.000067335 31 1 -0.000047747 0.000035505 0.000046828 32 8 0.000149480 0.000037085 -0.000047836 33 1 -0.000011492 0.000011170 0.000024458 34 8 0.000029623 -0.000017748 0.000026627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174104 RMS 0.000052962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000135960 RMS 0.000033123 Search for a local minimum. Step number 55 out of a maximum of 192 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 28 29 30 31 33 34 35 36 37 38 39 32 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 DE= -2.91D-06 DEPred=-2.08D-06 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 1.58D-02 DXNew= 2.8284D-01 4.7364D-02 Trust test= 1.40D+00 RLast= 1.58D-02 DXMaxT set to 1.68D-01 ITU= 1 1 1 1 -1 -1 1 1 1 1 0 -1 1 -1 0 -1 -1 0 0 -1 ITU= 1 1 -1 1 -1 1 1 1 1 -1 1 -1 1 1 -1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00051 0.00132 0.00289 0.00373 0.00388 Eigenvalues --- 0.00502 0.00574 0.00656 0.01124 0.01327 Eigenvalues --- 0.01603 0.01754 0.02014 0.02104 0.02298 Eigenvalues --- 0.02505 0.02641 0.02964 0.03142 0.03636 Eigenvalues --- 0.04417 0.05324 0.05398 0.05658 0.05840 Eigenvalues --- 0.06078 0.06210 0.06335 0.06818 0.06955 Eigenvalues --- 0.07525 0.07737 0.08280 0.09264 0.11294 Eigenvalues --- 0.12430 0.13386 0.13618 0.13752 0.14604 Eigenvalues --- 0.14981 0.15548 0.15962 0.15989 0.16079 Eigenvalues --- 0.16123 0.16345 0.16704 0.17630 0.18638 Eigenvalues --- 0.19238 0.21275 0.22077 0.22522 0.22813 Eigenvalues --- 0.23948 0.24736 0.25123 0.25238 0.25313 Eigenvalues --- 0.28190 0.29252 0.30137 0.30756 0.32167 Eigenvalues --- 0.34069 0.34083 0.34130 0.34226 0.34355 Eigenvalues --- 0.34392 0.34602 0.35017 0.35787 0.36425 Eigenvalues --- 0.36982 0.39534 0.41678 0.42030 0.43438 Eigenvalues --- 0.43633 0.45219 0.45496 0.45708 0.46290 Eigenvalues --- 0.47372 0.47944 0.48599 0.51260 0.51688 Eigenvalues --- 0.52547 0.52997 0.57146 0.63076 0.75434 Eigenvalues --- 0.89985 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-3.93840985D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.75597 -1.50513 0.16975 0.74211 -0.25218 RFO-DIIS coefs: -0.33469 -0.57583 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00281926 RMS(Int)= 0.00000783 Iteration 2 RMS(Cart)= 0.00000820 RMS(Int)= 0.00000553 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000553 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01479 -0.00002 -0.00006 -0.00013 -0.00018 3.01461 R2 3.05928 -0.00004 -0.00025 0.00005 -0.00020 3.05908 R3 3.07521 0.00014 0.00044 0.00006 0.00050 3.07571 R4 2.78391 -0.00004 0.00005 -0.00009 -0.00004 2.78388 R5 2.72625 0.00000 0.00022 -0.00011 0.00011 2.72636 R6 2.87764 0.00000 0.00004 -0.00019 -0.00015 2.87749 R7 2.06859 -0.00001 -0.00001 -0.00003 -0.00004 2.06855 R8 2.07065 -0.00001 -0.00007 -0.00001 -0.00008 2.07057 R9 2.71193 -0.00005 -0.00019 -0.00001 -0.00021 2.71172 R10 2.90771 0.00010 0.00072 -0.00025 0.00047 2.90817 R11 2.06831 -0.00000 -0.00005 0.00009 0.00003 2.06834 R12 2.68108 0.00003 -0.00037 0.00019 -0.00018 2.68090 R13 2.78389 -0.00009 -0.00044 0.00001 -0.00043 2.78346 R14 2.90047 0.00001 -0.00001 -0.00003 -0.00003 2.90045 R15 2.06637 -0.00001 0.00015 -0.00008 0.00007 2.06644 R16 2.56480 -0.00002 0.00005 -0.00007 -0.00002 2.56479 R17 2.71301 0.00006 0.00002 0.00026 0.00028 2.71329 R18 2.57423 0.00005 0.00018 -0.00002 0.00015 2.57439 R19 2.04555 0.00004 0.00050 -0.00024 0.00026 2.04581 R20 2.70628 -0.00001 0.00014 -0.00016 -0.00001 2.70627 R21 2.04696 0.00001 0.00009 -0.00004 0.00005 2.04701 R22 2.49707 -0.00002 0.00008 -0.00007 0.00002 2.49709 R23 2.58574 -0.00008 -0.00010 -0.00028 -0.00038 2.58535 R24 2.58081 -0.00003 -0.00007 -0.00007 -0.00014 2.58067 R25 2.31907 -0.00006 -0.00009 -0.00000 -0.00009 2.31897 R26 1.90746 -0.00005 -0.00007 -0.00014 -0.00021 1.90725 R27 1.91153 -0.00005 -0.00008 -0.00013 -0.00021 1.91132 R28 2.89452 -0.00001 -0.00007 0.00004 -0.00002 2.89450 R29 2.07215 -0.00002 0.00003 -0.00006 -0.00003 2.07212 R30 2.06263 0.00003 -0.00010 0.00016 0.00006 2.06270 R31 2.68905 -0.00004 0.00024 -0.00031 -0.00007 2.68898 R32 2.08049 -0.00000 0.00002 0.00000 0.00002 2.08051 R33 1.83355 0.00001 0.00000 -0.00000 0.00000 1.83355 R34 1.83584 -0.00006 -0.00003 -0.00009 -0.00012 1.83572 R35 1.83686 0.00000 -0.00002 0.00002 0.00000 1.83687 A1 1.75431 0.00008 -0.00003 0.00029 0.00027 1.75457 A2 1.85726 -0.00005 0.00044 -0.00060 -0.00016 1.85709 A3 1.99612 -0.00002 -0.00012 0.00026 0.00014 1.99625 A4 1.76559 -0.00008 -0.00079 0.00025 -0.00054 1.76506 A5 2.06631 0.00001 0.00018 -0.00018 0.00001 2.06631 A6 1.99226 0.00006 0.00027 -0.00005 0.00022 1.99247 A7 2.13310 -0.00005 0.00012 -0.00029 -0.00018 2.13293 A8 1.88208 0.00012 0.00107 -0.00055 0.00052 1.88261 A9 1.91848 -0.00010 -0.00009 -0.00035 -0.00043 1.91805 A10 1.89627 -0.00001 -0.00079 0.00071 -0.00008 1.89619 A11 1.93401 0.00005 0.00058 -0.00019 0.00039 1.93441 A12 1.92807 -0.00008 -0.00096 0.00036 -0.00060 1.92747 A13 1.90450 0.00002 0.00016 0.00003 0.00019 1.90469 A14 1.92155 0.00003 0.00007 -0.00020 -0.00012 1.92143 A15 1.96528 0.00002 0.00095 -0.00068 0.00028 1.96556 A16 1.91263 -0.00004 -0.00097 0.00046 -0.00051 1.91212 A17 1.85602 -0.00001 0.00065 -0.00027 0.00036 1.85639 A18 1.88492 -0.00001 -0.00031 0.00036 0.00005 1.88498 A19 1.92118 0.00002 -0.00039 0.00034 -0.00005 1.92113 A20 1.93693 -0.00000 -0.00048 0.00035 -0.00017 1.93676 A21 1.90294 -0.00001 -0.00054 0.00044 -0.00010 1.90284 A22 1.84876 0.00003 0.00053 -0.00036 0.00015 1.84891 A23 1.92645 0.00001 -0.00018 0.00044 0.00026 1.92672 A24 1.98866 0.00003 0.00062 -0.00020 0.00043 1.98909 A25 1.86201 -0.00003 -0.00047 0.00011 -0.00037 1.86164 A26 1.93547 -0.00002 0.00003 -0.00039 -0.00036 1.93511 A27 2.14097 0.00002 -0.00010 0.00012 0.00001 2.14098 A28 2.01749 -0.00004 -0.00011 -0.00007 -0.00019 2.01730 A29 2.12452 0.00003 0.00021 -0.00002 0.00018 2.12470 A30 2.10199 -0.00005 -0.00022 -0.00003 -0.00025 2.10174 A31 2.02687 0.00001 -0.00018 0.00018 0.00001 2.02688 A32 2.15431 0.00003 0.00041 -0.00016 0.00024 2.15455 A33 2.03546 0.00000 0.00001 0.00000 0.00001 2.03547 A34 2.11174 0.00000 0.00017 -0.00008 0.00009 2.11183 A35 2.13595 -0.00000 -0.00017 0.00007 -0.00010 2.13585 A36 2.15757 0.00005 0.00010 0.00013 0.00023 2.15780 A37 2.08632 -0.00001 0.00009 -0.00011 -0.00002 2.08630 A38 2.03894 -0.00004 -0.00019 -0.00002 -0.00021 2.03873 A39 2.09897 -0.00003 -0.00010 -0.00007 -0.00018 2.09879 A40 2.04737 0.00000 0.00003 -0.00005 -0.00002 2.04735 A41 2.05491 -0.00002 -0.00028 0.00013 -0.00014 2.05477 A42 2.18091 0.00002 0.00025 -0.00009 0.00016 2.18107 A43 2.07874 0.00002 0.00121 0.00024 0.00143 2.08017 A44 2.01522 -0.00001 0.00106 -0.00003 0.00101 2.01623 A45 2.03425 0.00003 0.00128 0.00041 0.00167 2.03592 A46 1.78358 -0.00002 -0.00009 0.00010 -0.00000 1.78358 A47 1.91618 0.00000 -0.00004 0.00027 0.00023 1.91641 A48 1.95304 0.00002 0.00001 -0.00023 -0.00022 1.95282 A49 1.93062 0.00002 0.00068 -0.00024 0.00045 1.93107 A50 1.99235 -0.00001 -0.00037 0.00009 -0.00027 1.99208 A51 1.88658 -0.00001 -0.00017 0.00002 -0.00015 1.88643 A52 1.78304 0.00001 0.00011 0.00008 0.00018 1.78321 A53 1.85785 0.00002 0.00051 -0.00021 0.00030 1.85815 A54 1.95479 0.00000 -0.00012 -0.00010 -0.00022 1.95458 A55 1.96492 -0.00002 0.00014 0.00000 0.00014 1.96506 A56 1.96180 0.00000 -0.00005 -0.00003 -0.00007 1.96173 A57 1.93408 -0.00001 -0.00050 0.00023 -0.00028 1.93380 A58 1.88369 0.00003 0.00046 -0.00027 0.00020 1.88388 A59 1.95036 -0.00006 -0.00168 0.00113 -0.00055 1.94980 A60 1.90757 -0.00002 -0.00075 0.00047 -0.00027 1.90729 D1 1.01023 -0.00006 -0.00023 -0.00019 -0.00041 1.00983 D2 -0.82349 0.00001 0.00052 -0.00040 0.00012 -0.82337 D3 -3.03981 -0.00001 -0.00009 -0.00004 -0.00013 -3.03993 D4 -3.07831 0.00001 -0.00419 -0.00166 -0.00584 -3.08415 D5 -1.17169 -0.00004 -0.00394 -0.00214 -0.00609 -1.17778 D6 1.01860 -0.00003 -0.00411 -0.00212 -0.00624 1.01237 D7 -1.85473 0.00004 0.00005 0.00279 0.00284 -1.85189 D8 2.60289 -0.00001 0.00023 0.00255 0.00279 2.60568 D9 0.36389 0.00001 0.00042 0.00262 0.00304 0.36693 D10 -2.75970 -0.00002 0.00353 0.00138 0.00491 -2.75480 D11 -0.64955 0.00005 0.00484 0.00060 0.00545 -0.64411 D12 1.43334 0.00001 0.00450 0.00086 0.00537 1.43870 D13 1.04369 -0.00003 -0.00016 -0.00253 -0.00268 1.04100 D14 3.11157 -0.00002 0.00131 -0.00343 -0.00212 3.10944 D15 -1.02709 -0.00001 0.00077 -0.00313 -0.00236 -1.02945 D16 -1.05672 -0.00001 -0.00107 -0.00165 -0.00271 -1.05944 D17 1.01116 0.00000 0.00040 -0.00255 -0.00215 1.00900 D18 -3.12750 0.00001 -0.00014 -0.00225 -0.00239 -3.12989 D19 3.11360 -0.00002 -0.00102 -0.00180 -0.00281 3.11079 D20 -1.10171 -0.00000 0.00045 -0.00270 -0.00225 -1.10396 D21 1.04282 0.00001 -0.00009 -0.00240 -0.00249 1.04033 D22 2.01701 0.00003 0.00477 -0.00144 0.00333 2.02034 D23 -0.11683 -0.00000 0.00318 -0.00034 0.00283 -0.11400 D24 -2.17848 -0.00002 0.00345 -0.00078 0.00267 -2.17581 D25 -1.65155 -0.00003 -0.00365 0.00110 -0.00255 -1.65410 D26 2.56794 -0.00002 -0.00405 0.00114 -0.00291 2.56503 D27 0.45160 -0.00002 -0.00370 0.00106 -0.00264 0.44896 D28 0.45436 0.00000 -0.00257 0.00028 -0.00229 0.45206 D29 -1.60934 0.00001 -0.00298 0.00033 -0.00265 -1.61199 D30 2.55750 0.00001 -0.00263 0.00025 -0.00238 2.55512 D31 2.49190 -0.00000 -0.00278 0.00073 -0.00205 2.48985 D32 0.42821 0.00000 -0.00319 0.00078 -0.00241 0.42580 D33 -1.68813 0.00001 -0.00283 0.00070 -0.00214 -1.69027 D34 -2.42166 -0.00004 -0.00321 0.00048 -0.00273 -2.42440 D35 -0.27468 0.00001 -0.00246 0.00027 -0.00218 -0.27687 D36 1.82160 -0.00000 -0.00221 -0.00017 -0.00238 1.81922 D37 0.19070 0.00002 -0.00034 0.00120 0.00086 0.19156 D38 -2.92891 0.00002 0.00093 -0.00025 0.00067 -2.92824 D39 -1.87022 -0.00003 -0.00102 0.00147 0.00046 -1.86976 D40 1.29336 -0.00003 0.00025 0.00002 0.00027 1.29363 D41 2.27119 0.00000 -0.00111 0.00202 0.00091 2.27210 D42 -0.84842 0.00000 0.00015 0.00057 0.00072 -0.84770 D43 0.54892 -0.00000 0.00077 -0.00012 0.00065 0.54957 D44 -1.50053 -0.00002 0.00005 -0.00001 0.00004 -1.50049 D45 2.68783 -0.00001 0.00028 -0.00006 0.00021 2.68804 D46 2.64067 0.00002 0.00082 0.00007 0.00088 2.64155 D47 0.59122 0.00001 0.00009 0.00018 0.00027 0.59149 D48 -1.50361 0.00001 0.00033 0.00012 0.00045 -1.50316 D49 -1.54146 -0.00001 0.00066 -0.00022 0.00044 -1.54103 D50 2.69227 -0.00003 -0.00007 -0.00011 -0.00018 2.69210 D51 0.59744 -0.00002 0.00017 -0.00017 0.00000 0.59745 D52 -3.11493 -0.00000 0.00075 -0.00042 0.00033 -3.11460 D53 0.02057 -0.00001 0.00238 -0.00192 0.00046 0.02103 D54 0.00335 -0.00000 -0.00059 0.00112 0.00053 0.00388 D55 3.13885 -0.00001 0.00105 -0.00039 0.00065 3.13950 D56 3.09202 -0.00000 -0.00076 -0.00015 -0.00092 3.09111 D57 -0.04834 -0.00002 -0.00153 0.00037 -0.00116 -0.04950 D58 -0.02781 -0.00000 0.00049 -0.00159 -0.00110 -0.02891 D59 3.11501 -0.00002 -0.00027 -0.00107 -0.00134 3.11366 D60 0.01634 0.00000 0.00047 -0.00022 0.00025 0.01659 D61 -3.13394 -0.00000 0.00040 -0.00084 -0.00044 -3.13437 D62 -3.11869 0.00001 -0.00129 0.00140 0.00011 -3.11858 D63 0.01421 0.00000 -0.00136 0.00079 -0.00057 0.01364 D64 -0.01267 -0.00000 -0.00029 -0.00019 -0.00048 -0.01315 D65 -3.12438 -0.00001 -0.00032 -0.00059 -0.00090 -3.12528 D66 3.13775 0.00001 -0.00023 0.00043 0.00021 3.13796 D67 0.02604 0.00000 -0.00025 0.00004 -0.00021 0.02583 D68 -0.01229 -0.00000 0.00022 -0.00033 -0.00011 -0.01240 D69 3.10017 0.00000 0.00024 0.00006 0.00030 3.10047 D70 -0.38412 0.00005 0.00380 0.00092 0.00473 -0.37939 D71 -2.93719 -0.00004 -0.00261 -0.00028 -0.00289 -2.94008 D72 2.78536 0.00005 0.00378 0.00055 0.00433 2.78969 D73 0.23229 -0.00005 -0.00264 -0.00065 -0.00329 0.22900 D74 0.03145 0.00000 -0.00030 0.00116 0.00086 0.03231 D75 -3.11147 0.00002 0.00052 0.00060 0.00113 -3.11035 D76 -0.59590 0.00001 0.00137 -0.00026 0.00112 -0.59479 D77 1.39000 0.00003 0.00208 -0.00046 0.00162 1.39163 D78 -2.69417 0.00000 0.00147 -0.00018 0.00130 -2.69286 D79 1.44317 0.00001 0.00158 -0.00001 0.00157 1.44475 D80 -2.85410 0.00003 0.00229 -0.00021 0.00208 -2.85202 D81 -0.65509 0.00000 0.00168 0.00008 0.00176 -0.65333 D82 -2.70784 0.00001 0.00161 -0.00009 0.00152 -2.70631 D83 -0.72193 0.00003 0.00232 -0.00029 0.00203 -0.71990 D84 1.47709 -0.00000 0.00172 -0.00001 0.00171 1.47880 D85 2.94740 -0.00003 -0.00638 -0.00115 -0.00754 2.93986 D86 1.00765 -0.00005 -0.00686 -0.00113 -0.00799 0.99966 D87 -1.20625 -0.00003 -0.00650 -0.00128 -0.00778 -1.21403 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.014839 0.001800 NO RMS Displacement 0.002819 0.001200 NO Predicted change in Energy=-1.832057D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.134431 0.052352 -0.020492 2 8 0 0.145271 0.318242 1.552417 3 6 0 1.365745 0.331441 2.321660 4 6 0 1.004871 0.055786 3.775073 5 8 0 0.359310 -1.220701 3.889090 6 6 0 1.140765 -2.117563 4.662130 7 7 0 1.103976 -3.449766 4.034883 8 6 0 0.597835 -3.661294 2.793455 9 6 0 0.557908 -4.918290 2.269769 10 6 0 1.051338 -5.975498 3.100270 11 7 0 1.542834 -5.785569 4.312071 12 6 0 1.615821 -4.526273 4.835323 13 8 0 2.083635 -4.247693 5.935067 14 7 0 1.056926 -7.258857 2.626260 15 1 0 0.436721 -7.506735 1.869601 16 1 0 1.242851 -7.976662 3.314132 17 1 0 0.162092 -5.096899 1.277388 18 1 0 0.234956 -2.785373 2.270871 19 6 0 2.544239 -1.500291 4.732842 20 6 0 2.240073 0.000334 4.691333 21 8 0 1.828344 0.509734 5.954572 22 1 0 2.528859 0.316398 6.597477 23 1 0 3.079399 0.587508 4.287759 24 1 0 3.127036 -1.801034 3.854063 25 1 0 3.085600 -1.821504 5.624579 26 1 0 0.713755 -2.230084 5.662514 27 1 0 0.307330 0.820569 4.130762 28 1 0 2.054532 -0.429182 1.940557 29 1 0 1.830946 1.318621 2.223579 30 8 0 0.848157 -1.399389 -0.080034 31 1 0 0.972835 -1.701357 -0.994875 32 8 0 1.295948 0.999754 -0.654818 33 1 0 0.882633 1.747749 -1.117973 34 8 0 -1.185766 0.210386 -0.654778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.595261 0.000000 3 C 2.660770 1.442728 0.000000 4 C 3.894096 2.397497 1.522703 0.000000 5 O 4.117774 2.806101 2.424643 1.434980 0.000000 6 C 5.258154 4.073631 3.395002 2.351336 1.418669 7 N 5.445265 4.612986 4.159469 3.516564 2.354679 8 C 4.682329 4.193053 4.093190 3.865997 2.685852 9 C 5.489254 5.301522 5.311776 5.216047 4.041511 10 C 6.849441 6.544308 6.362591 6.069095 4.869213 11 N 7.405134 6.842907 6.435130 5.890602 4.734729 12 C 6.836465 6.034013 5.475256 4.742642 3.660735 13 O 7.599899 6.619112 5.877121 4.934495 4.040049 14 N 7.830074 7.706924 7.602682 7.404491 6.208118 15 H 7.797668 7.836824 7.905975 7.819549 6.602920 16 H 8.764324 8.550658 8.368075 8.049181 6.837706 17 H 5.310371 5.422146 5.657398 5.787820 4.678118 18 H 3.648716 3.186949 3.315990 3.305689 2.254395 19 C 5.550861 4.379180 3.249291 2.389216 2.358814 20 C 5.161175 3.787091 2.547437 1.538939 2.381552 21 O 6.227353 4.716818 3.666584 2.373688 3.068987 22 H 7.042764 5.579797 4.431216 3.218140 3.795389 23 H 5.245975 4.020412 2.620635 2.202100 3.290508 24 H 5.234778 4.322017 3.161938 2.820923 2.828130 25 H 6.639847 5.459538 4.301436 3.357727 3.287179 26 H 6.151559 4.869295 4.260024 2.978654 2.071115 27 H 4.225276 2.631816 2.152287 1.094519 2.056184 28 H 2.786463 2.086761 1.094630 2.168509 2.701307 29 H 3.085037 2.071887 1.095699 2.164321 3.374581 30 O 1.618796 2.471679 3.005296 4.123583 4.003105 31 H 2.174359 3.354450 3.909737 5.083402 4.945761 32 O 1.627594 2.580775 3.051382 4.538692 5.143424 33 H 2.153751 3.117399 3.751053 5.178762 5.844335 34 O 1.473164 2.579728 3.922249 4.944326 5.008194 6 7 8 9 10 6 C 0.000000 7 N 1.472942 0.000000 8 C 2.483913 1.357227 0.000000 9 C 3.729234 2.360165 1.362307 0.000000 10 C 4.163061 2.693621 2.378096 1.432094 0.000000 11 N 3.706544 2.392781 2.777005 2.427601 1.321402 12 C 2.461211 1.435812 2.440022 2.802664 2.330087 13 O 2.654586 2.281911 3.524371 4.026407 3.476640 14 N 5.530344 4.061478 3.630589 2.419578 1.368110 15 H 6.110407 4.646791 3.958141 2.621997 2.058394 16 H 6.013033 4.586017 4.394263 3.303555 2.021650 17 H 4.614187 3.347233 2.132907 1.083232 2.210338 18 H 2.642836 2.075657 1.082596 2.157228 3.395774 19 C 1.534850 2.522293 3.495661 4.657785 4.992147 20 C 2.386382 3.691184 4.439190 5.734677 6.297233 21 O 3.007633 4.459547 5.376270 6.682456 7.128044 22 H 3.405369 4.772963 5.832792 7.072175 7.348571 23 H 3.349010 4.501759 5.142317 6.383104 6.971099 24 H 2.167588 2.616064 3.313957 4.339089 4.722593 25 H 2.190056 3.017484 4.193931 5.218626 5.269348 26 H 1.093510 2.071009 3.208317 4.331450 4.550515 27 H 3.099933 4.345067 4.686137 6.038261 6.913899 28 H 3.330549 3.796536 3.646360 4.743453 5.754385 29 H 4.269688 5.152361 5.161867 6.365675 7.387865 30 O 4.805155 4.604567 3.665490 4.241284 5.576414 31 H 5.674780 5.326593 4.281755 4.602035 5.919853 32 O 6.165361 6.467486 5.839805 6.642376 7.925570 33 H 6.958223 7.322232 6.681177 7.484539 8.801737 34 O 6.253127 6.374367 5.482832 6.156029 7.574311 11 12 13 14 15 11 N 0.000000 12 C 1.365630 0.000000 13 O 2.300357 1.227148 0.000000 14 N 2.290991 3.557996 4.590146 0.000000 15 H 3.186151 4.366800 5.464585 1.009272 0.000000 16 H 2.426265 3.789236 4.634806 1.011425 1.719694 17 H 3.404411 3.885595 5.109545 2.700787 2.496688 18 H 3.857229 3.393219 4.356872 4.562236 4.742677 19 C 4.420799 3.166864 3.034093 6.309586 6.979767 20 C 5.840090 4.571717 4.429118 7.639386 8.220118 21 O 6.512308 5.163259 4.764312 8.486681 9.104250 22 H 6.590093 5.233573 4.633351 8.678804 9.377167 23 H 6.555741 5.347209 5.204262 8.271422 8.851441 24 H 4.312306 3.267043 3.377189 5.964955 6.612935 25 H 4.451585 3.177884 2.643242 6.532246 7.310148 26 H 3.892627 2.602009 2.453896 5.884315 6.504305 27 H 6.723124 5.549530 5.665515 8.252427 8.629808 28 H 5.880203 5.035701 5.526118 6.936127 7.260447 29 H 7.410419 6.405487 6.694987 8.621739 8.941816 30 O 6.245938 5.876007 6.769098 6.457630 6.424176 31 H 6.720815 6.510360 7.466043 6.633664 6.495772 32 O 8.412582 7.796213 8.460658 8.889728 8.914669 33 H 9.309786 8.680015 9.334512 9.755440 9.734984 34 O 8.250231 7.773419 8.601715 8.460761 8.280031 16 17 18 19 20 16 H 0.000000 17 H 3.689092 0.000000 18 H 5.390151 2.517035 0.000000 19 C 6.756458 5.527240 3.611859 0.000000 20 C 8.156200 6.477253 4.199916 1.531703 0.000000 21 O 8.906943 7.489110 5.192906 2.458725 1.422948 22 H 9.011604 7.950391 5.796766 2.603355 1.953632 23 H 8.812824 7.062967 4.851291 2.200773 1.100961 24 H 6.479202 5.127658 3.440864 1.096518 2.175466 25 H 6.827873 6.178445 4.505838 1.091533 2.214714 26 H 6.230409 5.268044 3.469991 2.178889 2.871864 27 H 8.884445 6.571093 4.057986 3.279124 2.173136 28 H 7.714271 5.080226 2.995262 3.030502 2.790283 29 H 9.377496 6.696211 4.403656 3.840762 2.827557 30 O 7.411928 3.998107 2.797091 5.103984 5.163584 31 H 7.617080 4.165355 3.519183 5.942767 6.069152 32 O 9.814857 6.495246 4.900259 6.069212 5.520103 33 H 10.692870 7.287396 5.696748 6.895124 6.216442 34 O 9.416909 5.806656 4.421814 6.772430 6.353062 21 22 23 24 25 21 O 0.000000 22 H 0.970272 0.000000 23 H 2.085534 2.389852 0.000000 24 H 3.382068 3.516768 2.428064 0.000000 25 H 2.669131 2.413942 2.755081 1.771119 0.000000 26 H 2.972239 3.263943 3.927473 3.046063 2.407078 27 H 2.395076 3.357688 2.786276 3.860066 4.114709 28 H 4.128564 4.740019 2.755607 2.587227 4.071078 29 H 3.817671 4.541203 2.520714 3.751076 4.795972 30 O 6.404841 7.096326 5.291863 4.564179 6.142227 31 H 7.342726 8.008517 6.130476 5.306855 6.949488 32 O 6.648879 7.388019 5.270646 5.614918 7.112888 33 H 7.242096 8.017918 5.949276 6.507868 7.940696 34 O 7.270349 8.148919 6.539306 6.555586 7.861518 26 27 28 29 30 26 H 0.000000 27 H 3.437722 0.000000 28 H 4.346710 3.067831 0.000000 29 H 5.066329 2.491346 1.784631 0.000000 30 O 5.803876 4.790773 2.545472 3.695955 0.000000 31 H 6.683374 5.751100 3.377167 4.496116 0.971423 32 O 7.118952 4.889912 3.058313 2.945007 2.507345 33 H 7.862994 5.360957 3.932809 3.499917 3.314058 34 O 7.033651 5.050054 4.200517 4.314356 2.656793 31 32 33 34 31 H 0.000000 32 O 2.741540 0.000000 33 H 3.452480 0.972028 0.000000 34 O 2.903443 2.604228 2.618455 0.000000 Stoichiometry C9H14N3O7P Framework group C1[X(C9H14N3O7P)] Deg. of freedom 96 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 3.328379 -1.258110 -0.076776 2 8 0 2.674105 0.117596 -0.550288 3 6 0 2.081662 1.047704 0.379968 4 6 0 1.103505 1.922149 -0.392806 5 8 0 0.087506 1.109249 -0.997873 6 6 0 -1.189473 1.405317 -0.455388 7 7 0 -1.929313 0.147550 -0.254845 8 6 0 -1.341957 -1.071884 -0.355143 9 6 0 -2.076998 -2.207137 -0.191452 10 6 0 -3.475400 -2.034880 0.064854 11 7 0 -4.061937 -0.854687 0.160891 12 6 0 -3.329576 0.290359 0.028748 13 8 0 -3.777944 1.427901 0.132949 14 7 0 -4.266176 -3.134497 0.257838 15 1 0 -3.960404 -4.028830 -0.096141 16 1 0 -5.262604 -2.961055 0.252396 17 1 0 -1.616554 -3.185030 -0.262928 18 1 0 -0.281647 -1.073885 -0.573667 19 6 0 -0.926482 2.187119 0.838979 20 6 0 0.371241 2.931082 0.509511 21 8 0 0.149505 4.092845 -0.281640 22 1 0 -0.466770 4.668236 0.198524 23 1 0 0.954121 3.177097 1.410534 24 1 0 -0.771345 1.488602 1.669857 25 1 0 -1.762230 2.840159 1.096876 26 1 0 -1.773457 2.003675 -1.160156 27 1 0 1.635139 2.449138 -1.191316 28 1 0 1.568781 0.501030 1.177662 29 1 0 2.877825 1.659598 0.818451 30 8 0 2.067141 -1.943364 0.671693 31 1 0 2.307836 -2.792740 1.077018 32 8 0 4.287550 -0.899492 1.188311 33 1 0 5.217393 -0.941897 0.908252 34 8 0 4.001023 -2.012231 -1.148720 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4111929 0.2021826 0.1439149 Standard basis: 6-31G(d) (6D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 332 symmetry adapted basis functions of A symmetry. 332 basis functions, 640 primitive gaussians, 332 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1848.8068306664 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 332 RedAO= T EigKep= 1.17D-03 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-13362/484748/Gau-9705.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000109 0.000005 0.000271 Ang= 0.03 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) = -1383.63509752 A.U. after 8 cycles NFock= 8 Conv=0.90D-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 -0.000008277 0.000001592 -0.000006317 2 8 -0.000008992 0.000107639 0.000011515 3 6 0.000028194 -0.000050412 -0.000007191 4 6 -0.000066986 -0.000012016 0.000010060 5 8 -0.000002567 0.000047090 0.000013463 6 6 -0.000000655 -0.000054541 -0.000018081 7 7 -0.000035810 0.000018032 0.000007573 8 6 0.000016295 0.000007662 -0.000030162 9 6 -0.000004303 0.000025378 0.000015561 10 6 0.000005066 -0.000090452 -0.000075348 11 7 0.000004181 0.000029743 0.000033144 12 6 0.000014753 -0.000046793 -0.000022686 13 8 0.000001704 0.000008146 0.000020529 14 7 -0.000058330 0.000059460 0.000054855 15 1 0.000031755 0.000008111 -0.000002995 16 1 0.000007496 0.000009523 -0.000011925 17 1 0.000003975 0.000003667 0.000004564 18 1 -0.000002828 -0.000054749 0.000034289 19 6 -0.000002103 0.000016901 0.000002242 20 6 -0.000000224 0.000005443 -0.000016269 21 8 0.000020907 -0.000003166 -0.000033323 22 1 -0.000003118 -0.000011677 0.000001248 23 1 -0.000000862 0.000005293 -0.000007447 24 1 -0.000000324 0.000009193 0.000015224 25 1 0.000011039 -0.000005429 0.000019390 26 1 0.000017612 -0.000000371 -0.000000610 27 1 -0.000001093 0.000005510 0.000010959 28 1 0.000008488 0.000014931 -0.000003920 29 1 0.000002361 0.000007053 0.000001847 30 8 0.000024201 -0.000044714 -0.000033611 31 1 -0.000005982 -0.000002086 -0.000009051 32 8 -0.000010709 -0.000012528 0.000001238 33 1 0.000007181 0.000022861 0.000006747 34 8 0.000007960 -0.000024294 0.000014489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107639 RMS 0.000026942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085584 RMS 0.000019199 Search for a local minimum. Step number 56 out of a maximum of 192 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 28 29 30 31 33 34 35 36 37 38 39 32 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 DE= -2.20D-06 DEPred=-1.83D-06 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 2.58D-02 DXNew= 2.8284D-01 7.7251D-02 Trust test= 1.20D+00 RLast= 2.58D-02 DXMaxT set to 1.68D-01 ITU= 1 1 1 1 1 -1 -1 1 1 1 1 0 -1 1 -1 0 -1 -1 0 0 ITU= -1 1 1 -1 1 -1 1 1 1 1 -1 1 -1 1 1 -1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00048 0.00132 0.00287 0.00366 0.00378 Eigenvalues --- 0.00464 0.00568 0.00661 0.01088 0.01279 Eigenvalues --- 0.01592 0.01743 0.02013 0.02092 0.02295 Eigenvalues --- 0.02509 0.02606 0.02964 0.03147 0.03638 Eigenvalues --- 0.04425 0.05311 0.05402 0.05655 0.05842 Eigenvalues --- 0.06055 0.06177 0.06285 0.06817 0.06980 Eigenvalues --- 0.07463 0.07790 0.08275 0.09263 0.11296 Eigenvalues --- 0.12446 0.13374 0.13627 0.13658 0.14597 Eigenvalues --- 0.15064 0.15532 0.15956 0.16004 0.16121 Eigenvalues --- 0.16136 0.16353 0.16672 0.17755 0.18727 Eigenvalues --- 0.19261 0.21262 0.22134 0.22435 0.22757 Eigenvalues --- 0.23854 0.24761 0.25134 0.25242 0.25347 Eigenvalues --- 0.28540 0.29169 0.30160 0.30888 0.31968 Eigenvalues --- 0.34064 0.34085 0.34124 0.34220 0.34344 Eigenvalues --- 0.34391 0.34596 0.34999 0.35791 0.36442 Eigenvalues --- 0.37089 0.39514 0.41548 0.42307 0.43446 Eigenvalues --- 0.43526 0.45196 0.45380 0.45684 0.46311 Eigenvalues --- 0.47426 0.47880 0.48609 0.51188 0.52231 Eigenvalues --- 0.52868 0.53083 0.57277 0.63137 0.75398 Eigenvalues --- 0.90103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-7.38153325D-07. 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: 1.08461 0.33137 -0.29888 -0.08275 0.94734 RFO-DIIS coefs: -0.26461 -0.35686 -0.36023 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00156186 RMS(Int)= 0.00000539 Iteration 2 RMS(Cart)= 0.00000181 RMS(Int)= 0.00000531 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000531 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01461 0.00004 -0.00007 -0.00003 -0.00011 3.01450 R2 3.05908 0.00005 -0.00002 0.00007 0.00005 3.05913 R3 3.07571 0.00000 0.00019 -0.00006 0.00013 3.07583 R4 2.78388 -0.00002 -0.00002 -0.00001 -0.00003 2.78385 R5 2.72636 0.00000 0.00005 -0.00001 0.00004 2.72640 R6 2.87749 0.00004 -0.00007 0.00007 -0.00000 2.87749 R7 2.06855 -0.00000 -0.00003 0.00001 -0.00003 2.06852 R8 2.07057 0.00001 -0.00002 0.00002 0.00000 2.07057 R9 2.71172 0.00001 -0.00002 0.00000 -0.00002 2.71170 R10 2.90817 -0.00001 0.00022 -0.00010 0.00011 2.90829 R11 2.06834 0.00001 0.00000 0.00003 0.00004 2.06838 R12 2.68090 0.00006 -0.00005 0.00008 0.00003 2.68093 R13 2.78346 0.00001 -0.00021 0.00006 -0.00015 2.78331 R14 2.90045 0.00002 -0.00004 0.00003 -0.00001 2.90044 R15 2.06644 -0.00001 0.00003 -0.00002 0.00001 2.06645 R16 2.56479 -0.00001 -0.00001 0.00000 -0.00001 2.56478 R17 2.71329 0.00002 0.00008 0.00002 0.00010 2.71339 R18 2.57439 -0.00003 0.00006 -0.00007 -0.00001 2.57438 R19 2.04581 -0.00006 0.00008 -0.00014 -0.00006 2.04575 R20 2.70627 -0.00001 -0.00004 0.00002 -0.00002 2.70625 R21 2.04701 -0.00001 0.00002 -0.00003 -0.00000 2.04701 R22 2.49709 0.00003 0.00001 0.00004 0.00005 2.49714 R23 2.58535 -0.00009 -0.00001 -0.00023 -0.00025 2.58511 R24 2.58067 -0.00002 -0.00004 -0.00002 -0.00006 2.58060 R25 2.31897 0.00002 -0.00003 0.00004 0.00000 2.31898 R26 1.90725 -0.00002 -0.00003 -0.00006 -0.00009 1.90716 R27 1.91132 -0.00001 -0.00004 -0.00003 -0.00007 1.91124 R28 2.89450 -0.00001 -0.00003 0.00000 -0.00003 2.89447 R29 2.07212 -0.00002 0.00001 -0.00003 -0.00003 2.07209 R30 2.06270 0.00002 0.00001 0.00005 0.00006 2.06276 R31 2.68898 -0.00004 0.00001 -0.00009 -0.00008 2.68891 R32 2.08051 0.00000 0.00001 0.00002 0.00002 2.08054 R33 1.83355 0.00000 0.00000 0.00000 0.00001 1.83355 R34 1.83572 0.00001 -0.00004 0.00004 0.00000 1.83573 R35 1.83687 0.00001 -0.00000 0.00002 0.00002 1.83688 A1 1.75457 0.00008 0.00002 -0.00003 -0.00001 1.75456 A2 1.85709 -0.00004 0.00007 -0.00002 0.00005 1.85715 A3 1.99625 -0.00003 0.00002 -0.00005 -0.00003 1.99622 A4 1.76506 -0.00001 -0.00019 0.00005 -0.00015 1.76491 A5 2.06631 -0.00003 0.00013 -0.00001 0.00011 2.06642 A6 1.99247 0.00003 -0.00005 0.00007 0.00002 1.99249 A7 2.13293 0.00002 0.00001 0.00007 0.00009 2.13301 A8 1.88261 0.00002 0.00017 -0.00005 0.00011 1.88272 A9 1.91805 0.00000 -0.00010 0.00024 0.00014 1.91819 A10 1.89619 -0.00001 -0.00012 -0.00006 -0.00018 1.89601 A11 1.93441 0.00001 0.00008 0.00000 0.00008 1.93449 A12 1.92747 -0.00002 -0.00014 -0.00001 -0.00015 1.92733 A13 1.90469 -0.00000 0.00011 -0.00012 -0.00001 1.90468 A14 1.92143 0.00006 -0.00014 0.00012 -0.00001 1.92142 A15 1.96556 -0.00006 0.00020 -0.00040 -0.00020 1.96537 A16 1.91212 0.00001 -0.00020 0.00024 0.00004 1.91215 A17 1.85639 -0.00001 0.00021 -0.00005 0.00014 1.85653 A18 1.88498 -0.00001 0.00003 0.00015 0.00018 1.88516 A19 1.92113 0.00001 -0.00009 -0.00005 -0.00014 1.92100 A20 1.93676 0.00001 -0.00012 0.00009 -0.00008 1.93668 A21 1.90284 0.00003 -0.00013 0.00014 0.00001 1.90285 A22 1.84891 -0.00002 0.00002 -0.00012 -0.00012 1.84880 A23 1.92672 0.00000 0.00006 0.00011 0.00017 1.92689 A24 1.98909 0.00001 0.00024 -0.00005 0.00019 1.98928 A25 1.86164 -0.00001 -0.00006 0.00005 -0.00001 1.86163 A26 1.93511 -0.00001 -0.00012 -0.00012 -0.00024 1.93487 A27 2.14098 0.00002 0.00003 0.00002 0.00005 2.14103 A28 2.01730 -0.00001 -0.00007 0.00003 -0.00004 2.01725 A29 2.12470 -0.00002 0.00007 -0.00005 0.00000 2.12470 A30 2.10174 0.00002 -0.00008 0.00005 -0.00003 2.10171 A31 2.02688 -0.00000 0.00000 0.00002 0.00002 2.02690 A32 2.15455 -0.00001 0.00008 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1.88643 -0.00000 0.00001 0.00002 0.00003 1.88645 A52 1.78321 0.00002 0.00010 0.00002 0.00011 1.78333 A53 1.85815 -0.00000 0.00006 -0.00003 0.00003 1.85819 A54 1.95458 -0.00001 -0.00003 -0.00006 -0.00008 1.95449 A55 1.96506 -0.00002 -0.00000 -0.00003 -0.00003 1.96503 A56 1.96173 0.00001 0.00003 -0.00001 0.00002 1.96175 A57 1.93380 0.00001 -0.00014 0.00010 -0.00004 1.93376 A58 1.88388 -0.00000 0.00008 -0.00005 0.00003 1.88392 A59 1.94980 -0.00001 -0.00007 0.00013 0.00006 1.94986 A60 1.90729 0.00002 -0.00018 0.00026 0.00009 1.90738 D1 1.00983 -0.00002 0.00006 -0.00056 -0.00050 1.00933 D2 -0.82337 -0.00003 0.00025 -0.00059 -0.00034 -0.82371 D3 -3.03993 -0.00001 0.00025 -0.00063 -0.00039 -3.04032 D4 -3.08415 0.00001 0.00029 -0.00000 0.00029 -3.08386 D5 -1.17778 -0.00001 0.00032 -0.00001 0.00030 -1.17748 D6 1.01237 -0.00001 0.00018 0.00010 0.00028 1.01264 D7 -1.85189 0.00005 0.00147 0.00041 0.00188 -1.85002 D8 2.60568 -0.00003 0.00150 0.00043 0.00193 2.60761 D9 0.36693 0.00001 0.00152 0.00037 0.00189 0.36882 D10 -2.75480 -0.00002 0.00333 -0.00000 0.00332 -2.75147 D11 -0.64411 0.00001 0.00347 0.00011 0.00358 -0.64053 D12 1.43870 -0.00000 0.00346 0.00007 0.00354 1.44224 D13 1.04100 0.00003 -0.00035 0.00059 0.00024 1.04125 D14 3.10944 0.00002 -0.00006 0.00035 0.00029 3.10973 D15 -1.02945 0.00000 -0.00018 0.00018 0.00000 -1.02945 D16 -1.05944 0.00001 -0.00038 0.00032 -0.00005 -1.05948 D17 1.00900 -0.00000 -0.00008 0.00009 -0.00000 1.00900 D18 -3.12989 -0.00002 -0.00020 -0.00008 -0.00029 -3.13018 D19 3.11079 0.00001 -0.00047 0.00048 0.00001 3.11080 D20 -1.10396 0.00000 -0.00018 0.00024 0.00005 -1.10390 D21 1.04033 -0.00001 -0.00030 0.00007 -0.00023 1.04010 D22 2.02034 -0.00003 0.00230 -0.00052 0.00178 2.02212 D23 -0.11400 0.00001 0.00201 -0.00007 0.00194 -0.11206 D24 -2.17581 0.00000 0.00199 -0.00006 0.00193 -2.17388 D25 -1.65410 -0.00004 -0.00140 0.00016 -0.00124 -1.65534 D26 2.56503 -0.00002 -0.00147 0.00020 -0.00127 2.56376 D27 0.44896 -0.00002 -0.00133 0.00014 -0.00119 0.44777 D28 0.45206 -0.00001 -0.00133 0.00005 -0.00128 0.45078 D29 -1.61199 0.00001 -0.00140 0.00009 -0.00131 -1.61330 D30 2.55512 0.00001 -0.00125 0.00002 -0.00123 2.55390 D31 2.48985 -0.00002 -0.00122 0.00017 -0.00105 2.48880 D32 0.42580 0.00000 -0.00129 0.00021 -0.00108 0.42471 D33 -1.69027 0.00000 -0.00115 0.00015 -0.00100 -1.69128 D34 -2.42440 -0.00001 -0.00206 0.00013 -0.00193 -2.42633 D35 -0.27687 0.00000 -0.00184 0.00007 -0.00177 -0.27863 D36 1.81922 -0.00002 -0.00195 -0.00008 -0.00203 1.81719 D37 0.19156 -0.00001 0.00030 0.00011 0.00040 0.19196 D38 -2.92824 -0.00001 0.00020 -0.00014 0.00006 -2.92818 D39 -1.86976 -0.00000 0.00021 0.00020 0.00042 -1.86934 D40 1.29363 -0.00001 0.00012 -0.00005 0.00008 1.29371 D41 2.27210 0.00001 0.00026 0.00034 0.00061 2.27271 D42 -0.84770 0.00001 0.00017 0.00010 0.00027 -0.84743 D43 0.54957 -0.00001 0.00092 -0.00005 0.00087 0.55044 D44 -1.50049 -0.00001 0.00086 0.00006 0.00091 -1.49958 D45 2.68804 -0.00001 0.00086 0.00000 0.00086 2.68890 D46 2.64155 0.00002 0.00091 0.00001 0.00092 2.64247 D47 0.59149 0.00002 0.00084 0.00011 0.00096 0.59245 D48 -1.50316 0.00001 0.00085 0.00006 0.00091 -1.50225 D49 -1.54103 0.00000 0.00091 -0.00005 0.00086 -1.54016 D50 2.69210 -0.00000 0.00085 0.00005 0.00090 2.69300 D51 0.59745 -0.00000 0.00085 0.00000 0.00085 0.59830 D52 -3.11460 -0.00000 0.00007 -0.00030 -0.00024 -3.11484 D53 0.02103 -0.00001 0.00020 -0.00060 -0.00040 0.02062 D54 0.00388 -0.00000 0.00017 -0.00004 0.00012 0.00400 D55 3.13950 -0.00001 0.00030 -0.00034 -0.00005 3.13946 D56 3.09111 0.00000 -0.00022 0.00023 0.00001 3.09112 D57 -0.04950 0.00001 -0.00032 0.00033 0.00001 -0.04950 D58 -0.02891 -0.00000 -0.00031 -0.00001 -0.00032 -0.02923 D59 3.11366 0.00000 -0.00042 0.00009 -0.00033 3.11334 D60 0.01659 0.00000 0.00004 0.00006 0.00010 0.01669 D61 -3.13437 -0.00000 -0.00007 -0.00007 -0.00014 -3.13452 D62 -3.11858 0.00001 -0.00009 0.00038 0.00029 -3.11830 D63 0.01364 0.00001 -0.00021 0.00025 0.00004 0.01368 D64 -0.01315 -0.00000 -0.00011 -0.00003 -0.00014 -0.01329 D65 -3.12528 -0.00000 -0.00019 -0.00017 -0.00036 -3.12564 D66 3.13796 0.00000 0.00000 0.00011 0.00011 3.13806 D67 0.02583 -0.00000 -0.00008 -0.00003 -0.00011 0.02571 D68 -0.01240 -0.00000 -0.00004 -0.00002 -0.00006 -0.01246 D69 3.10047 0.00000 0.00004 0.00011 0.00015 3.10063 D70 -0.37939 0.00002 0.00080 0.00126 0.00206 -0.37733 D71 -2.94008 -0.00001 -0.00075 0.00001 -0.00074 -2.94082 D72 2.78969 0.00002 0.00072 0.00113 0.00185 2.79155 D73 0.22900 -0.00001 -0.00082 -0.00012 -0.00095 0.22805 D74 0.03231 0.00001 0.00024 0.00004 0.00028 0.03259 D75 -3.11035 -0.00000 0.00035 -0.00006 0.00029 -3.11005 D76 -0.59479 -0.00000 0.00031 -0.00005 0.00027 -0.59452 D77 1.39163 0.00000 0.00043 -0.00008 0.00035 1.39198 D78 -2.69286 -0.00001 0.00027 0.00001 0.00029 -2.69258 D79 1.44475 0.00001 0.00027 -0.00001 0.00026 1.44500 D80 -2.85202 0.00001 0.00039 -0.00005 0.00034 -2.85168 D81 -0.65333 0.00000 0.00023 0.00005 0.00028 -0.65305 D82 -2.70631 0.00000 0.00035 -0.00007 0.00028 -2.70603 D83 -0.71990 0.00000 0.00048 -0.00011 0.00037 -0.71953 D84 1.47880 -0.00000 0.00031 -0.00001 0.00030 1.47910 D85 2.93986 0.00000 -0.00246 0.00015 -0.00232 2.93754 D86 0.99966 -0.00001 -0.00261 0.00015 -0.00246 0.99720 D87 -1.21403 -0.00001 -0.00254 0.00011 -0.00243 -1.21646 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.006555 0.001800 NO RMS Displacement 0.001562 0.001200 NO Predicted change in Energy=-2.091263D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.134000 0.053465 -0.020060 2 8 0 0.145150 0.321454 1.552434 3 6 0 1.365552 0.333916 2.321838 4 6 0 1.004773 0.056048 3.774852 5 8 0 0.359934 -1.220950 3.887057 6 6 0 1.140840 -2.117653 4.660862 7 7 0 1.103925 -3.450102 4.034323 8 6 0 0.598636 -3.662116 2.792636 9 6 0 0.558831 -4.919365 2.269558 10 6 0 1.051306 -5.976294 3.100965 11 7 0 1.542014 -5.785882 4.313041 12 6 0 1.615114 -4.526350 4.835624 13 8 0 2.082495 -4.247236 5.935418 14 7 0 1.056572 -7.259835 2.627821 15 1 0 0.438170 -7.507944 1.869825 16 1 0 1.242410 -7.977502 3.315803 17 1 0 0.163574 -5.098395 1.277033 18 1 0 0.236180 -2.786433 2.269430 19 6 0 2.544340 -1.500491 4.731909 20 6 0 2.240190 0.000135 4.690896 21 8 0 1.828814 0.509138 5.954365 22 1 0 2.528495 0.313629 6.597525 23 1 0 3.079440 0.587443 4.287326 24 1 0 3.127191 -1.800909 3.853073 25 1 0 3.085625 -1.822044 5.623610 26 1 0 0.713601 -2.229593 5.661221 27 1 0 0.306966 0.820081 4.131687 28 1 0 2.054812 -0.425714 1.939649 29 1 0 1.830197 1.321510 2.225305 30 8 0 0.846305 -1.399082 -0.077647 31 1 0 0.970923 -1.702349 -0.992068 32 8 0 1.296617 0.998700 -0.655772 33 1 0 0.884253 1.747485 -1.118518 34 8 0 -1.186037 0.212098 -0.654495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.595205 0.000000 3 C 2.660801 1.442747 0.000000 4 C 3.893534 2.397610 1.522702 0.000000 5 O 4.115914 2.806351 2.424621 1.434968 0.000000 6 C 5.257235 4.074674 3.395839 2.351277 1.418685 7 N 5.445527 4.615588 4.161711 3.517135 2.354639 8 C 4.683236 4.196735 4.096106 3.867097 2.685894 9 C 5.491072 5.305806 5.315119 5.217231 4.041551 10 C 6.851295 6.548335 6.365888 6.070044 4.869212 11 N 7.406500 6.846293 6.438008 5.891215 4.734699 12 C 6.837110 6.036666 5.477553 4.743008 3.660727 13 O 7.600025 6.620935 5.878683 4.934347 4.039976 14 N 7.832418 7.711231 7.606191 7.405437 6.207987 15 H 7.799942 7.841305 7.909432 7.820750 6.603153 16 H 8.766584 8.554889 8.371547 8.050163 6.837842 17 H 5.312719 5.426872 5.660951 5.789214 4.678179 18 H 3.649278 3.190819 3.318855 3.307072 2.254499 19 C 5.550291 4.380030 3.250082 2.389360 2.358718 20 C 5.160619 3.787134 2.547320 1.538999 2.381716 21 O 6.226860 4.716667 3.666138 2.373733 3.069947 22 H 7.042282 5.579726 4.431067 3.218006 3.795291 23 H 5.245410 4.020006 2.620083 2.202102 3.290322 24 H 5.234411 4.323186 3.163152 2.821182 2.827582 25 H 6.639325 5.460353 4.302151 3.357838 3.287297 26 H 6.150223 4.869611 4.260058 2.977805 2.071255 27 H 4.225473 2.631989 2.152328 1.094537 2.056321 28 H 2.785605 2.086865 1.094616 2.168558 2.701372 29 H 3.086533 2.071775 1.095699 2.164213 3.374493 30 O 1.618824 2.471644 3.005067 4.121197 3.998395 31 H 2.174425 3.354425 3.909486 5.081007 4.940740 32 O 1.627660 2.580836 3.051697 4.539185 5.142132 33 H 2.153878 3.116700 3.750450 5.178856 5.843141 34 O 1.473149 2.579642 3.922245 4.943998 5.006930 6 7 8 9 10 6 C 0.000000 7 N 1.472865 0.000000 8 C 2.483872 1.357223 0.000000 9 C 3.729163 2.360139 1.362303 0.000000 10 C 4.162980 2.693617 2.378108 1.432085 0.000000 11 N 3.706456 2.392796 2.777044 2.427616 1.321431 12 C 2.461158 1.435865 2.440067 2.802657 2.330077 13 O 2.654492 2.281925 3.524383 4.026392 3.476653 14 N 5.530135 4.061349 3.630489 2.419483 1.367980 15 H 6.110554 4.646974 3.958247 2.622039 2.058542 16 H 6.013096 4.586153 4.394395 3.303651 2.021759 17 H 4.614127 3.347205 2.132892 1.083230 2.210318 18 H 2.642844 2.075641 1.082562 2.157198 3.395747 19 C 1.534845 2.522380 3.495592 4.657694 4.992188 20 C 2.386315 3.691385 4.439614 5.735096 6.297542 21 O 3.007738 4.459552 5.376730 6.682761 7.127920 22 H 3.404025 4.771276 5.831645 7.070722 7.346507 23 H 3.348917 4.502048 5.142688 6.383556 6.971616 24 H 2.167589 2.616543 3.313942 4.339212 4.723220 25 H 2.190081 3.017207 4.193494 5.218021 5.268775 26 H 1.093518 2.070939 3.208444 4.331535 4.550464 27 H 3.099299 4.345006 4.687027 6.039222 6.914271 28 H 3.332117 3.799838 3.649977 4.747599 5.758873 29 H 4.270246 5.154445 5.164798 6.369211 7.391306 30 O 4.801725 4.602320 3.663494 4.240802 5.576421 31 H 5.670712 5.323245 4.278232 4.599697 5.918275 32 O 6.164619 6.467300 5.839684 6.642694 7.926147 33 H 6.957468 7.322222 6.681503 7.485442 8.802767 34 O 6.252609 6.375002 5.484278 6.158455 7.576634 11 12 13 14 15 11 N 0.000000 12 C 1.365597 0.000000 13 O 2.300360 1.227150 0.000000 14 N 2.290886 3.557851 4.590040 0.000000 15 H 3.186420 4.367043 5.464894 1.009226 0.000000 16 H 2.426406 3.789355 4.634977 1.011386 1.719925 17 H 3.404421 3.885585 5.109529 2.700722 2.496544 18 H 3.857232 3.393247 4.356867 4.562106 4.742694 19 C 4.420936 3.167024 3.034195 6.309570 6.979754 20 C 5.840224 4.571732 4.428754 7.639660 8.220522 21 O 6.511795 5.162692 4.763172 8.486412 9.104447 22 H 6.587568 5.231058 4.630205 8.676547 9.375373 23 H 6.556188 5.347500 5.204250 8.271984 8.851887 24 H 4.313278 3.267998 3.378175 5.965617 6.613196 25 H 4.451105 3.177514 2.642925 6.531568 7.309541 26 H 3.892434 2.601813 2.453556 5.884087 6.504731 27 H 6.722869 5.548973 5.664242 8.252791 8.630714 28 H 5.884501 5.039367 5.529101 6.940841 7.264736 29 H 7.413279 6.407612 6.696232 8.625543 8.945578 30 O 6.245491 5.874615 6.767355 6.458497 6.424750 31 H 6.719044 6.507838 7.463384 6.632991 6.494550 32 O 8.413078 7.796349 8.460569 8.890613 8.915075 33 H 9.310537 8.680263 9.334370 9.756872 9.736126 34 O 8.251935 7.774365 8.602088 8.463608 8.283072 16 17 18 19 20 16 H 0.000000 17 H 3.689137 0.000000 18 H 5.390231 2.517001 0.000000 19 C 6.756630 5.527126 3.611793 0.000000 20 C 8.156540 6.477793 4.200538 1.531689 0.000000 21 O 8.906679 7.489652 5.193844 2.458656 1.422908 22 H 9.009249 7.949245 5.796335 2.602270 1.953620 23 H 8.813445 7.063490 4.851708 2.200785 1.100972 24 H 6.480074 5.127614 3.440513 1.096502 2.175426 25 H 6.827377 6.177831 4.505541 1.091566 2.214735 26 H 6.230496 5.268174 3.470194 2.178719 2.871183 27 H 8.884716 6.572516 4.059551 3.278896 2.173103 28 H 7.719022 5.084269 2.998195 3.031748 2.790174 29 H 9.381168 6.700151 4.406590 3.841452 2.827237 30 O 7.412693 3.998273 2.793880 5.101513 5.161369 31 H 7.616364 4.163382 3.514606 5.939722 6.066760 32 O 9.815730 6.495697 4.899854 6.068763 5.520356 33 H 10.694244 7.288629 5.696894 6.894398 6.216196 34 O 9.419669 5.809783 4.423034 6.772150 6.352729 21 22 23 24 25 21 O 0.000000 22 H 0.970275 0.000000 23 H 2.085477 2.390718 0.000000 24 H 3.381941 3.515925 2.427978 0.000000 25 H 2.668966 2.412469 2.755234 1.771150 0.000000 26 H 2.971579 3.261670 3.926891 3.046077 2.407075 27 H 2.394756 3.357386 2.786567 3.860166 4.114316 28 H 4.128312 4.739917 2.754621 2.588890 4.072330 29 H 3.816522 4.540898 2.520197 3.752509 4.796510 30 O 6.402484 7.093735 5.290195 4.562288 6.139852 31 H 7.340271 8.005756 6.128702 5.304206 6.946472 32 O 6.649573 7.388990 5.270846 5.614134 7.112509 33 H 7.242332 8.018528 5.948756 6.506811 7.940016 34 O 7.270116 8.148611 6.538867 6.555479 7.861261 26 27 28 29 30 26 H 0.000000 27 H 3.435889 0.000000 28 H 4.347749 3.067898 0.000000 29 H 5.065831 2.491176 1.784612 0.000000 30 O 5.800169 4.788953 2.545078 3.697736 0.000000 31 H 6.679106 5.749466 3.376326 4.498173 0.971425 32 O 7.118019 4.891941 3.056146 2.947799 2.507264 33 H 7.862005 5.362648 3.930062 3.501059 3.314474 34 O 7.032691 5.050371 4.199939 4.315288 2.656891 31 32 33 34 31 H 0.000000 32 O 2.741321 0.000000 33 H 3.453239 0.972037 0.000000 34 O 2.903711 2.604287 2.618937 0.000000 Stoichiometry C9H14N3O7P Framework group C1[X(C9H14N3O7P)] Deg. of freedom 96 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 3.328515 -1.258526 -0.077014 2 8 0 2.676636 0.118306 -0.550373 3 6 0 2.083826 1.048434 0.379659 4 6 0 1.104379 1.921570 -0.392958 5 8 0 0.088580 1.107439 -0.996675 6 6 0 -1.188516 1.404570 -0.455005 7 7 0 -1.929375 0.147467 -0.254626 8 6 0 -1.342827 -1.072439 -0.353845 9 6 0 -2.078832 -2.207051 -0.190068 10 6 0 -3.477310 -2.033659 0.065004 11 7 0 -4.063074 -0.852968 0.160023 12 6 0 -3.329760 0.291448 0.028037 13 8 0 -3.777255 1.429390 0.131632 14 7 0 -4.269057 -3.132489 0.257566 15 1 0 -3.963307 -4.027667 -0.094159 16 1 0 -5.265359 -2.958556 0.251967 17 1 0 -1.619078 -3.185319 -0.260814 18 1 0 -0.282428 -1.075349 -0.571757 19 6 0 -0.925544 2.186658 0.839187 20 6 0 0.372169 2.930510 0.509500 21 8 0 0.150349 4.092289 -0.281531 22 1 0 -0.467532 4.666697 0.197752 23 1 0 0.955243 3.176500 1.410418 24 1 0 -0.770373 1.488356 1.670219 25 1 0 -1.761311 2.839785 1.096935 26 1 0 -1.771756 2.003288 -1.160093 27 1 0 1.634996 2.448655 -1.192106 28 1 0 1.572090 0.501899 1.178164 29 1 0 2.879763 1.661396 0.817057 30 8 0 2.065488 -1.942556 0.669616 31 1 0 2.304591 -2.792394 1.074920 32 8 0 4.286625 -0.902094 1.189579 33 1 0 5.216739 -0.943841 0.910291 34 8 0 4.001456 -2.012760 -1.148671 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4113401 0.2021153 0.1438931 Standard basis: 6-31G(d) (6D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 332 symmetry adapted basis functions of A symmetry. 332 basis functions, 640 primitive gaussians, 332 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1848.7851376879 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 332 RedAO= T EigKep= 1.17D-03 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-13362/484748/Gau-9705.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000014 0.000026 0.000164 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) = -1383.63509777 A.U. after 8 cycles NFock= 8 Conv=0.41D-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 0.000032702 0.000018418 -0.000029489 2 8 -0.000009709 0.000107583 0.000045248 3 6 -0.000000737 -0.000029370 -0.000009488 4 6 -0.000027471 -0.000009368 -0.000000306 5 8 -0.000006772 0.000034370 0.000012454 6 6 0.000006350 -0.000036907 0.000003559 7 7 -0.000017674 0.000013983 0.000009955 8 6 0.000015051 -0.000006702 -0.000010820 9 6 -0.000011477 0.000031925 0.000007437 10 6 0.000001462 -0.000071753 -0.000051956 11 7 0.000006499 0.000030359 0.000028893 12 6 0.000009242 -0.000030904 -0.000031175 13 8 0.000000402 0.000000992 0.000023380 14 7 -0.000022072 0.000049752 0.000036307 15 1 0.000011896 -0.000000179 -0.000004530 16 1 0.000000078 -0.000004486 -0.000005163 17 1 0.000001323 0.000002401 0.000002001 18 1 0.000000153 -0.000032374 0.000017722 19 6 -0.000000936 0.000010374 -0.000007384 20 6 -0.000001500 0.000001219 -0.000014410 21 8 0.000004261 -0.000004190 0.000001743 22 1 0.000000691 0.000003392 -0.000003365 23 1 0.000001185 -0.000001417 -0.000002642 24 1 0.000002414 0.000001497 0.000004495 25 1 0.000003002 -0.000000291 0.000003840 26 1 0.000002742 0.000002076 -0.000002764 27 1 0.000000505 -0.000002151 0.000003593 28 1 0.000005019 0.000004272 0.000004323 29 1 0.000006358 0.000004232 -0.000000165 30 8 0.000021551 -0.000038618 -0.000053284 31 1 -0.000007853 0.000004042 -0.000010329 32 8 -0.000028743 -0.000030392 0.000019574 33 1 0.000006099 0.000007685 0.000002135 34 8 -0.000004039 -0.000029473 0.000010610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107583 RMS 0.000022080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000116758 RMS 0.000017743 Search for a local minimum. Step number 57 out of a maximum of 192 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 29 30 31 33 34 35 36 37 38 39 32 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 DE= -2.48D-07 DEPred=-2.09D-07 R= 1.19D+00 Trust test= 1.19D+00 RLast= 1.10D-02 DXMaxT set to 1.68D-01 ITU= 0 1 1 1 1 1 -1 -1 1 1 1 1 0 -1 1 -1 0 -1 -1 0 ITU= 0 -1 1 1 -1 1 -1 1 1 1 1 -1 1 -1 1 1 -1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00052 0.00129 0.00289 0.00347 0.00388 Eigenvalues --- 0.00467 0.00570 0.00664 0.00986 0.01238 Eigenvalues --- 0.01562 0.01741 0.02020 0.02078 0.02294 Eigenvalues --- 0.02510 0.02535 0.02965 0.03160 0.03644 Eigenvalues --- 0.04425 0.05331 0.05406 0.05665 0.05843 Eigenvalues --- 0.06082 0.06134 0.06292 0.06823 0.06993 Eigenvalues --- 0.07461 0.07787 0.08270 0.09248 0.11322 Eigenvalues --- 0.12439 0.13372 0.13634 0.13736 0.14651 Eigenvalues --- 0.15103 0.15596 0.15952 0.16002 0.16075 Eigenvalues --- 0.16140 0.16362 0.16629 0.17616 0.18581 Eigenvalues --- 0.19273 0.21428 0.22136 0.22487 0.22822 Eigenvalues --- 0.23878 0.24757 0.25130 0.25256 0.25444 Eigenvalues --- 0.28538 0.29177 0.30195 0.30745 0.31951 Eigenvalues --- 0.34064 0.34086 0.34139 0.34231 0.34339 Eigenvalues --- 0.34376 0.34592 0.35012 0.35790 0.36436 Eigenvalues --- 0.36913 0.39462 0.41437 0.42264 0.43384 Eigenvalues --- 0.43562 0.45190 0.45403 0.45689 0.46312 Eigenvalues --- 0.47426 0.48310 0.48987 0.50939 0.51924 Eigenvalues --- 0.52478 0.53011 0.57147 0.63165 0.75393 Eigenvalues --- 0.90099 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-5.04804625D-07. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.80412 -0.74780 -0.41156 0.24926 0.07563 RFO-DIIS coefs: 0.99249 -0.27391 -0.33211 -0.35612 0.00000 Iteration 1 RMS(Cart)= 0.00048082 RMS(Int)= 0.00000433 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01450 0.00007 -0.00008 0.00012 0.00004 3.01454 R2 3.05913 0.00004 0.00002 0.00001 0.00003 3.05916 R3 3.07583 -0.00004 0.00004 -0.00011 -0.00007 3.07577 R4 2.78385 -0.00000 -0.00002 0.00002 -0.00001 2.78384 R5 2.72640 -0.00000 -0.00001 0.00001 -0.00001 2.72639 R6 2.87749 0.00003 0.00002 0.00001 0.00003 2.87752 R7 2.06852 -0.00000 -0.00000 -0.00001 -0.00002 2.06851 R8 2.07057 0.00001 0.00001 0.00002 0.00002 2.07060 R9 2.71170 0.00001 -0.00004 -0.00001 -0.00006 2.71164 R10 2.90829 -0.00001 -0.00001 0.00002 0.00001 2.90830 R11 2.06838 -0.00000 0.00003 -0.00004 -0.00000 2.06837 R12 2.68093 0.00004 0.00002 0.00005 0.00006 2.68099 R13 2.78331 0.00001 0.00001 -0.00006 -0.00005 2.78326 R14 2.90044 0.00001 0.00000 0.00002 0.00003 2.90047 R15 2.06645 -0.00000 -0.00000 -0.00001 -0.00001 2.06644 R16 2.56478 -0.00001 -0.00002 0.00001 -0.00001 2.56477 R17 2.71339 0.00001 0.00007 -0.00003 0.00004 2.71344 R18 2.57438 -0.00002 -0.00003 -0.00001 -0.00004 2.57434 R19 2.04575 -0.00003 -0.00009 0.00003 -0.00006 2.04569 R20 2.70625 0.00000 -0.00001 0.00006 0.00005 2.70630 R21 2.04701 -0.00000 -0.00002 0.00001 -0.00000 2.04701 R22 2.49714 0.00002 0.00003 0.00004 0.00007 2.49721 R23 2.58511 -0.00005 -0.00021 -0.00003 -0.00024 2.58487 R24 2.58060 -0.00002 -0.00004 -0.00002 -0.00005 2.58055 R25 2.31898 0.00002 0.00001 0.00001 0.00002 2.31900 R26 1.90716 -0.00000 -0.00007 0.00002 -0.00005 1.90711 R27 1.91124 -0.00000 -0.00005 0.00002 -0.00004 1.91121 R28 2.89447 -0.00000 0.00002 -0.00002 -0.00000 2.89447 R29 2.07209 -0.00000 -0.00003 0.00002 -0.00001 2.07208 R30 2.06276 0.00000 0.00005 -0.00002 0.00003 2.06279 R31 2.68891 -0.00000 -0.00011 0.00008 -0.00003 2.68887 R32 2.08054 0.00000 0.00002 -0.00000 0.00002 2.08055 R33 1.83355 -0.00000 0.00000 -0.00000 -0.00000 1.83355 R34 1.83573 0.00001 0.00001 0.00001 0.00002 1.83574 R35 1.83688 0.00000 0.00001 -0.00001 0.00000 1.83689 A1 1.75456 0.00012 0.00000 0.00013 0.00013 1.75469 A2 1.85715 -0.00003 -0.00008 0.00009 0.00001 1.85716 A3 1.99622 -0.00003 -0.00000 -0.00009 -0.00009 1.99613 A4 1.76491 -0.00003 -0.00004 -0.00005 -0.00009 1.76481 A5 2.06642 -0.00005 0.00001 -0.00003 -0.00002 2.06640 A6 1.99249 0.00003 0.00009 -0.00002 0.00007 1.99256 A7 2.13301 0.00003 0.00006 0.00002 0.00008 2.13310 A8 1.88272 0.00002 0.00000 0.00008 0.00008 1.88280 A9 1.91819 0.00000 0.00012 -0.00003 0.00009 1.91827 A10 1.89601 -0.00001 -0.00002 0.00000 -0.00002 1.89599 A11 1.93449 0.00000 0.00004 -0.00004 0.00000 1.93449 A12 1.92733 -0.00001 -0.00008 -0.00002 -0.00010 1.92723 A13 1.90468 -0.00000 -0.00006 0.00001 -0.00005 1.90463 A14 1.92142 0.00004 0.00007 0.00008 0.00016 1.92157 A15 1.96537 -0.00003 -0.00032 0.00005 -0.00026 1.96511 A16 1.91215 -0.00000 0.00014 -0.00007 0.00007 1.91222 A17 1.85653 -0.00001 0.00003 0.00004 0.00006 1.85658 A18 1.88516 -0.00001 0.00014 -0.00014 0.00001 1.88517 A19 1.92100 0.00001 -0.00005 0.00003 -0.00002 1.92098 A20 1.93668 0.00001 0.00011 -0.00008 -0.00001 1.93667 A21 1.90285 0.00002 0.00008 -0.00004 0.00005 1.90291 A22 1.84880 -0.00002 -0.00007 0.00006 -0.00002 1.84877 A23 1.92689 -0.00000 0.00014 -0.00014 0.00001 1.92690 A24 1.98928 -0.00000 -0.00000 0.00003 0.00003 1.98931 A25 1.86163 -0.00001 0.00001 -0.00002 -0.00001 1.86162 A26 1.93487 0.00000 -0.00015 0.00009 -0.00005 1.93482 A27 2.14103 0.00001 0.00004 -0.00000 0.00003 2.14106 A28 2.01725 0.00001 -0.00000 0.00003 0.00002 2.01727 A29 2.12470 -0.00001 -0.00000 -0.00003 -0.00004 2.12466 A30 2.10171 0.00002 0.00001 0.00003 0.00004 2.10175 A31 2.02690 -0.00000 0.00003 -0.00002 0.00001 2.02691 A32 2.15456 -0.00001 -0.00004 -0.00001 -0.00005 2.15450 A33 2.03550 0.00000 0.00001 0.00001 0.00002 2.03553 A34 2.11181 -0.00000 -0.00002 0.00000 -0.00001 2.11180 A35 2.13583 -0.00000 0.00000 -0.00001 -0.00001 2.13582 A36 2.15780 -0.00002 -0.00001 -0.00007 -0.00008 2.15772 A37 2.08634 0.00001 0.00002 0.00004 0.00006 2.08640 A38 2.03870 0.00001 -0.00000 0.00003 0.00003 2.03873 A39 2.09878 0.00001 0.00001 0.00004 0.00004 2.09882 A40 2.04735 0.00000 0.00000 0.00001 0.00001 2.04736 A41 2.05472 0.00000 0.00001 -0.00006 -0.00004 2.05467 A42 2.18112 -0.00001 -0.00001 0.00004 0.00003 2.18115 A43 2.08068 0.00000 0.00035 0.00006 0.00040 2.08109 A44 2.01664 0.00001 0.00028 0.00013 0.00040 2.01704 A45 2.03650 -0.00000 0.00040 -0.00003 0.00037 2.03687 A46 1.78352 0.00000 0.00006 -0.00002 0.00002 1.78355 A47 1.91644 0.00000 0.00009 0.00000 0.00009 1.91653 A48 1.95283 -0.00000 -0.00007 0.00001 -0.00006 1.95277 A49 1.93105 0.00000 -0.00005 0.00009 0.00004 1.93109 A50 1.99210 -0.00000 -0.00004 -0.00002 -0.00006 1.99203 A51 1.88645 -0.00000 0.00002 -0.00004 -0.00002 1.88643 A52 1.78333 0.00002 0.00006 -0.00004 0.00001 1.78334 A53 1.85819 0.00000 0.00000 0.00005 0.00006 1.85824 A54 1.95449 -0.00001 -0.00009 0.00002 -0.00006 1.95443 A55 1.96503 -0.00001 -0.00001 0.00004 0.00003 1.96506 A56 1.96175 0.00000 -0.00004 -0.00002 -0.00006 1.96170 A57 1.93376 0.00000 0.00007 -0.00005 0.00002 1.93378 A58 1.88392 -0.00000 -0.00002 0.00003 0.00001 1.88392 A59 1.94986 -0.00002 0.00018 -0.00014 0.00003 1.94990 A60 1.90738 0.00001 0.00025 -0.00007 0.00018 1.90756 D1 1.00933 -0.00002 -0.00065 -0.00053 -0.00118 1.00815 D2 -0.82371 -0.00002 -0.00058 -0.00054 -0.00113 -0.82484 D3 -3.04032 -0.00002 -0.00063 -0.00053 -0.00116 -3.04148 D4 -3.08386 0.00001 -0.00040 -0.00005 -0.00045 -3.08432 D5 -1.17748 -0.00000 -0.00049 0.00006 -0.00043 -1.17790 D6 1.01264 -0.00001 -0.00040 -0.00002 -0.00043 1.01221 D7 -1.85002 0.00005 0.00101 0.00048 0.00148 -1.84853 D8 2.60761 -0.00005 0.00103 0.00034 0.00137 2.60898 D9 0.36882 0.00001 0.00101 0.00042 0.00142 0.37024 D10 -2.75147 -0.00002 0.00074 0.00005 0.00078 -2.75069 D11 -0.64053 -0.00000 0.00086 0.00002 0.00089 -0.63964 D12 1.44224 -0.00001 0.00084 0.00002 0.00086 1.44311 D13 1.04125 0.00002 -0.00002 0.00014 0.00013 1.04137 D14 3.10973 0.00002 -0.00014 0.00028 0.00013 3.10986 D15 -1.02945 0.00001 -0.00033 0.00030 -0.00002 -1.02947 D16 -1.05948 0.00000 -0.00020 0.00016 -0.00003 -1.05951 D17 1.00900 -0.00000 -0.00032 0.00030 -0.00002 1.00898 D18 -3.13018 -0.00001 -0.00050 0.00032 -0.00018 -3.13036 D19 3.11080 0.00001 -0.00010 0.00018 0.00009 3.11089 D20 -1.10390 0.00001 -0.00022 0.00032 0.00010 -1.10380 D21 1.04010 -0.00001 -0.00040 0.00034 -0.00006 1.04005 D22 2.02212 -0.00002 0.00011 -0.00010 0.00001 2.02213 D23 -0.11206 0.00000 0.00044 -0.00024 0.00020 -0.11186 D24 -2.17388 0.00000 0.00041 -0.00022 0.00019 -2.17370 D25 -1.65534 -0.00003 -0.00029 0.00004 -0.00025 -1.65559 D26 2.56376 -0.00002 -0.00031 -0.00000 -0.00032 2.56344 D27 0.44777 -0.00002 -0.00035 0.00001 -0.00034 0.44743 D28 0.45078 -0.00000 -0.00037 0.00020 -0.00018 0.45061 D29 -1.61330 0.00001 -0.00039 0.00015 -0.00024 -1.61354 D30 2.55390 0.00001 -0.00043 0.00017 -0.00027 2.55363 D31 2.48880 -0.00001 -0.00021 0.00008 -0.00014 2.48866 D32 0.42471 -0.00000 -0.00023 0.00003 -0.00020 0.42451 D33 -1.69128 0.00000 -0.00027 0.00004 -0.00023 -1.69151 D34 -2.42633 -0.00000 -0.00032 0.00013 -0.00018 -2.42652 D35 -0.27863 -0.00000 -0.00031 0.00018 -0.00013 -0.27877 D36 1.81719 -0.00001 -0.00046 0.00025 -0.00021 1.81698 D37 0.19196 -0.00000 0.00004 0.00057 0.00061 0.19256 D38 -2.92818 -0.00000 -0.00013 0.00042 0.00028 -2.92789 D39 -1.86934 0.00000 0.00008 0.00050 0.00058 -1.86876 D40 1.29371 0.00000 -0.00009 0.00035 0.00026 1.29397 D41 2.27271 0.00000 0.00026 0.00038 0.00064 2.27335 D42 -0.84743 0.00000 0.00009 0.00022 0.00032 -0.84711 D43 0.55044 -0.00000 0.00006 -0.00004 0.00001 0.55046 D44 -1.49958 -0.00001 0.00004 -0.00013 -0.00008 -1.49966 D45 2.68890 -0.00001 -0.00000 -0.00008 -0.00008 2.68882 D46 2.64247 0.00001 0.00011 -0.00003 0.00008 2.64255 D47 0.59245 0.00001 0.00010 -0.00011 -0.00002 0.59243 D48 -1.50225 0.00001 0.00005 -0.00006 -0.00001 -1.50227 D49 -1.54016 0.00001 0.00001 0.00004 0.00005 -1.54011 D50 2.69300 0.00000 -0.00000 -0.00005 -0.00005 2.69295 D51 0.59830 0.00000 -0.00005 0.00000 -0.00004 0.59825 D52 -3.11484 -0.00000 -0.00018 0.00000 -0.00017 -3.11501 D53 0.02062 -0.00001 -0.00041 -0.00005 -0.00046 0.02016 D54 0.00400 0.00000 0.00001 0.00017 0.00017 0.00417 D55 3.13946 -0.00000 -0.00023 0.00012 -0.00012 3.13934 D56 3.09112 -0.00000 0.00006 0.00005 0.00010 3.09122 D57 -0.04950 0.00001 0.00010 0.00007 0.00017 -0.04932 D58 -0.02923 -0.00000 -0.00011 -0.00011 -0.00022 -0.02945 D59 3.11334 0.00001 -0.00007 -0.00008 -0.00015 3.11319 D60 0.01669 -0.00000 0.00008 -0.00014 -0.00005 0.01664 D61 -3.13452 -0.00000 -0.00013 -0.00006 -0.00018 -3.13470 D62 -3.11830 0.00001 0.00034 -0.00008 0.00026 -3.11804 D63 0.01368 0.00000 0.00013 -0.00000 0.00013 0.01380 D64 -0.01329 0.00000 -0.00007 0.00006 -0.00001 -0.01330 D65 -3.12564 -0.00000 -0.00024 -0.00001 -0.00024 -3.12588 D66 3.13806 0.00000 0.00014 -0.00002 0.00012 3.13818 D67 0.02571 -0.00000 -0.00002 -0.00009 -0.00011 0.02560 D68 -0.01246 -0.00000 -0.00004 -0.00000 -0.00004 -0.01250 D69 3.10063 0.00000 0.00012 0.00006 0.00018 3.10081 D70 -0.37733 0.00001 0.00152 0.00027 0.00179 -0.37553 D71 -2.94082 -0.00000 -0.00037 -0.00002 -0.00038 -2.94121 D72 2.79155 0.00001 0.00137 0.00021 0.00158 2.79313 D73 0.22805 -0.00000 -0.00052 -0.00007 -0.00060 0.22745 D74 0.03259 0.00000 0.00013 0.00003 0.00015 0.03274 D75 -3.11005 -0.00001 0.00007 -0.00000 0.00007 -3.10998 D76 -0.59452 -0.00001 0.00016 -0.00007 0.00010 -0.59442 D77 1.39198 -0.00000 0.00020 -0.00001 0.00018 1.39216 D78 -2.69258 -0.00001 0.00025 -0.00006 0.00020 -2.69238 D79 1.44500 0.00000 0.00028 -0.00004 0.00024 1.44524 D80 -2.85168 0.00000 0.00031 0.00001 0.00032 -2.85136 D81 -0.65305 0.00000 0.00036 -0.00003 0.00033 -0.65272 D82 -2.70603 -0.00000 0.00024 -0.00005 0.00019 -2.70584 D83 -0.71953 0.00000 0.00028 0.00000 0.00028 -0.71925 D84 1.47910 -0.00000 0.00033 -0.00004 0.00029 1.47939 D85 2.93754 0.00001 -0.00013 0.00021 0.00007 2.93761 D86 0.99720 -0.00000 -0.00021 0.00021 0.00001 0.99721 D87 -1.21646 0.00000 -0.00020 0.00024 0.00004 -1.21642 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.002057 0.001800 NO RMS Displacement 0.000481 0.001200 YES Predicted change in Energy=-1.034186D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.134034 0.053403 -0.020045 2 8 0 0.145249 0.322057 1.552356 3 6 0 1.365551 0.334203 2.321918 4 6 0 1.004672 0.056049 3.774871 5 8 0 0.359842 -1.220925 3.887008 6 6 0 1.140769 -2.117680 4.660795 7 7 0 1.103703 -3.450164 4.034406 8 6 0 0.598913 -3.662197 2.792526 9 6 0 0.559113 -4.919441 2.269492 10 6 0 1.051123 -5.976455 3.101116 11 7 0 1.541424 -5.785987 4.313386 12 6 0 1.614570 -4.526457 4.835894 13 8 0 2.081660 -4.247303 5.935813 14 7 0 1.056125 -7.259954 2.628217 15 1 0 0.439083 -7.507996 1.869127 16 1 0 1.241934 -7.977811 3.315982 17 1 0 0.164086 -5.098452 1.276872 18 1 0 0.236569 -2.786569 2.269213 19 6 0 2.544321 -1.500576 4.731691 20 6 0 2.240269 0.000071 4.690676 21 8 0 1.829283 0.509214 5.954195 22 1 0 2.529122 0.313718 6.597187 23 1 0 3.079484 0.587245 4.286817 24 1 0 3.127180 -1.801067 3.852896 25 1 0 3.085597 -1.822102 5.623424 26 1 0 0.713655 -2.229508 5.661213 27 1 0 0.306946 0.820054 4.131915 28 1 0 2.054872 -0.425315 1.939644 29 1 0 1.830267 1.321811 2.225723 30 8 0 0.847212 -1.398746 -0.077343 31 1 0 0.971474 -1.702421 -0.991686 32 8 0 1.296001 0.999002 -0.656316 33 1 0 0.883342 1.748149 -1.118216 34 8 0 -1.186237 0.211009 -0.654239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.595226 0.000000 3 C 2.660879 1.442744 0.000000 4 C 3.893508 2.397695 1.522720 0.000000 5 O 4.115819 2.806679 2.424744 1.434937 0.000000 6 C 5.257127 4.075018 3.395969 2.351272 1.418718 7 N 5.445532 4.616152 4.162044 3.517200 2.354689 8 C 4.683199 4.197394 4.096391 3.867169 2.686048 9 C 5.491070 5.306493 5.315436 5.217297 4.041668 10 C 6.851415 6.549085 6.366350 6.070190 4.869349 11 N 7.406609 6.846956 6.438447 5.891306 4.734736 12 C 6.837196 6.037269 5.477965 4.743112 3.660774 13 O 7.600103 6.621437 5.879051 4.934411 4.039953 14 N 7.832543 7.711943 7.606627 7.405495 6.207997 15 H 7.799794 7.841965 7.909706 7.820904 6.603437 16 H 8.766808 8.555753 8.372157 8.050452 6.838103 17 H 5.312674 5.427538 5.661217 5.789254 4.678284 18 H 3.649200 3.191517 3.319126 3.307184 2.254706 19 C 5.550075 4.380149 3.250064 2.389373 2.358737 20 C 5.160423 3.787062 2.547114 1.539004 2.381747 21 O 6.226812 4.716693 3.665940 2.373773 3.070163 22 H 7.042156 5.579717 4.430828 3.218044 3.795520 23 H 5.244972 4.019620 2.619623 2.202068 3.290256 24 H 5.234277 4.323431 3.163322 2.821349 2.827700 25 H 6.639126 5.460464 4.302110 3.357804 3.287293 26 H 6.150150 4.869936 4.260103 2.977709 2.071286 27 H 4.225686 2.632161 2.152391 1.094535 2.056301 28 H 2.785529 2.086916 1.094606 2.168568 2.701546 29 H 3.086996 2.071767 1.095712 2.164168 3.374541 30 O 1.618839 2.471808 3.004703 4.120773 3.998153 31 H 2.174468 3.354596 3.909362 5.080688 4.940404 32 O 1.627625 2.580836 3.052322 4.539763 5.142593 33 H 2.153974 3.116163 3.750506 5.178824 5.843092 34 O 1.473145 2.579583 3.922284 4.943795 5.006368 6 7 8 9 10 6 C 0.000000 7 N 1.472839 0.000000 8 C 2.483863 1.357217 0.000000 9 C 3.729145 2.360142 1.362281 0.000000 10 C 4.163026 2.693685 2.378132 1.432114 0.000000 11 N 3.706440 2.392801 2.777018 2.427621 1.321466 12 C 2.461170 1.435888 2.440053 2.802649 2.330111 13 O 2.654475 2.281924 3.524364 4.026391 3.476705 14 N 5.530056 4.061296 3.630412 2.419443 1.367855 15 H 6.110752 4.647166 3.958331 2.622083 2.058643 16 H 6.013310 4.586374 4.394542 3.303788 2.021881 17 H 4.614093 3.347196 2.132864 1.083229 2.210337 18 H 2.642851 2.075617 1.082531 2.157122 3.395723 19 C 1.534862 2.522396 3.495366 4.657479 4.992185 20 C 2.386349 3.691422 4.439508 5.734981 6.297589 21 O 3.007907 4.459679 5.376861 6.682863 7.128078 22 H 3.404237 4.771423 5.831728 7.070773 7.346650 23 H 3.348895 4.502010 5.142363 6.383217 6.971534 24 H 2.167665 2.616663 3.313657 4.338938 4.723245 25 H 2.190063 3.017195 4.193272 5.217804 5.268753 26 H 1.093512 2.070904 3.208603 4.331674 4.550560 27 H 3.099235 4.345008 4.687194 6.039371 6.914396 28 H 3.332319 3.800324 3.650292 4.747975 5.759486 29 H 4.270256 5.154705 5.165060 6.369535 7.391756 30 O 4.801354 4.602237 3.663470 4.240982 5.576701 31 H 5.670243 5.322940 4.277825 4.599406 5.918170 32 O 6.165182 6.467992 5.840138 6.643140 7.926868 33 H 6.957577 7.322604 6.681815 7.485883 8.803432 34 O 6.251987 6.374277 5.483491 6.157594 7.575829 11 12 13 14 15 11 N 0.000000 12 C 1.365569 0.000000 13 O 2.300363 1.227160 0.000000 14 N 2.290827 3.557766 4.589987 0.000000 15 H 3.186672 4.367270 5.465173 1.009200 0.000000 16 H 2.426644 3.789568 4.635228 1.011368 1.720083 17 H 3.404436 3.885578 5.109527 2.700733 2.496456 18 H 3.857175 3.393221 4.356841 4.561987 4.742674 19 C 4.421033 3.167216 3.034547 6.309498 6.979642 20 C 5.840308 4.571875 4.428962 7.639626 8.220492 21 O 6.511887 5.162817 4.763243 8.486452 9.104729 22 H 6.587693 5.231239 4.630394 8.676575 9.375608 23 H 6.556250 5.347655 5.204584 8.271848 8.851547 24 H 4.313497 3.268336 3.378716 5.965614 6.612885 25 H 4.451185 3.177681 2.643307 6.531481 7.309458 26 H 3.892350 2.601688 2.453231 5.884024 6.505210 27 H 6.722845 5.548933 5.664077 8.252812 8.630996 28 H 5.885159 5.039990 5.529709 6.941464 7.264993 29 H 7.413674 6.407945 6.696491 8.626007 8.945840 30 O 6.245664 5.874633 6.767287 6.458905 6.424816 31 H 6.718940 6.507645 7.463188 6.633026 6.494028 32 O 8.413931 7.797214 8.461508 8.891346 8.915222 33 H 9.311207 8.680830 9.334920 9.757640 9.736417 34 O 8.251146 7.773652 8.601423 8.462742 8.282034 16 17 18 19 20 16 H 0.000000 17 H 3.689232 0.000000 18 H 5.390313 2.516902 0.000000 19 C 6.756850 5.526844 3.611551 0.000000 20 C 8.156779 6.477617 4.200436 1.531688 0.000000 21 O 8.907005 7.489736 5.194037 2.458668 1.422890 22 H 9.009584 7.949260 5.796459 2.602300 1.953610 23 H 8.813586 7.063035 4.851342 2.200752 1.100981 24 H 6.480323 5.127238 3.440189 1.096495 2.175451 25 H 6.827600 6.177556 4.505318 1.091580 2.214704 26 H 6.230745 5.268331 3.470389 2.178691 2.871152 27 H 8.884952 6.572700 4.059845 3.278856 2.173091 28 H 7.719804 5.084540 2.998394 3.031711 2.789893 29 H 9.381779 6.700467 4.406876 3.841304 2.826853 30 O 7.413134 3.998548 2.793790 5.100721 5.160553 31 H 7.616408 4.163083 3.514104 5.938993 6.066100 32 O 9.816579 6.495951 4.900169 6.069333 5.520854 33 H 10.695092 7.289014 5.697074 6.894525 6.216129 34 O 9.418888 5.808867 4.422264 6.771619 6.352445 21 22 23 24 25 21 O 0.000000 22 H 0.970274 0.000000 23 H 2.085484 2.390716 0.000000 24 H 3.381922 3.515839 2.427880 0.000000 25 H 2.668852 2.412386 2.755270 1.771142 0.000000 26 H 2.971710 3.261896 3.926858 3.046092 2.406972 27 H 2.394752 3.357381 2.786605 3.860291 4.114182 28 H 4.128058 4.739598 2.753967 2.589030 4.072303 29 H 3.815996 4.540302 2.519572 3.752605 4.796292 30 O 6.401892 7.093003 5.288960 4.561457 6.139083 31 H 7.339785 8.005128 6.127714 5.303468 6.945756 32 O 6.650048 7.389418 5.271140 5.614854 7.113116 33 H 7.242152 8.018330 5.948540 6.507203 7.940172 34 O 7.270055 8.148473 6.538499 6.555020 7.860735 26 27 28 29 30 26 H 0.000000 27 H 3.435694 0.000000 28 H 4.347880 3.067938 0.000000 29 H 5.065697 2.491152 1.784583 0.000000 30 O 5.799916 4.788821 2.544454 3.697559 0.000000 31 H 6.678725 5.749415 3.376011 4.498359 0.971434 32 O 7.118537 4.892587 3.056725 2.948863 2.507152 33 H 7.862010 5.362599 3.930258 3.501479 3.314765 34 O 7.032116 5.050525 4.199752 4.315942 2.656884 31 32 33 34 31 H 0.000000 32 O 2.741437 0.000000 33 H 3.454014 0.972040 0.000000 34 O 2.903585 2.604311 2.619395 0.000000 Stoichiometry C9H14N3O7P Framework group C1[X(C9H14N3O7P)] Deg. of freedom 96 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 3.328420 -1.258668 -0.077095 2 8 0 2.677152 0.118503 -0.550380 3 6 0 2.084105 1.048591 0.379535 4 6 0 1.104456 1.921509 -0.393107 5 8 0 0.088642 1.107366 -0.996711 6 6 0 -1.188442 1.404521 -0.454940 7 7 0 -1.929427 0.147506 -0.254669 8 6 0 -1.342913 -1.072452 -0.353362 9 6 0 -2.078972 -2.206993 -0.189518 10 6 0 -3.477549 -2.033545 0.065134 11 7 0 -4.063265 -0.852755 0.159713 12 6 0 -3.329883 0.291582 0.027718 13 8 0 -3.777320 1.429587 0.130996 14 7 0 -4.269390 -3.132195 0.257446 15 1 0 -3.963234 -4.027842 -0.092653 16 1 0 -5.265717 -2.958510 0.251951 17 1 0 -1.619227 -3.185281 -0.260023 18 1 0 -0.282531 -1.075493 -0.571201 19 6 0 -0.925329 2.186494 0.839313 20 6 0 0.372395 2.930324 0.509618 21 8 0 0.150599 4.092316 -0.281076 22 1 0 -0.467147 4.666678 0.198434 23 1 0 0.955591 3.176005 1.410552 24 1 0 -0.770216 1.488198 1.670350 25 1 0 -1.761051 2.839697 1.097080 26 1 0 -1.771664 2.003388 -1.159908 27 1 0 1.634892 2.448721 -1.192288 28 1 0 1.572530 0.502109 1.178167 29 1 0 2.879908 1.661824 0.816833 30 8 0 2.065456 -1.941946 0.670363 31 1 0 2.304225 -2.792051 1.075325 32 8 0 4.287327 -0.902642 1.188964 33 1 0 5.217294 -0.943647 0.909069 34 8 0 4.000322 -2.013416 -1.149037 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4113494 0.2021071 0.1438896 Standard basis: 6-31G(d) (6D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 332 symmetry adapted basis functions of A symmetry. 332 basis functions, 640 primitive gaussians, 332 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1848.7723650994 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 332 RedAO= T EigKep= 1.16D-03 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-13362/484748/Gau-9705.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000006 -0.000013 0.000029 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) = -1383.63509793 A.U. after 7 cycles NFock= 7 Conv=0.44D-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 0.000022820 0.000012678 -0.000023727 2 8 -0.000005069 0.000079402 0.000036326 3 6 -0.000014344 -0.000013089 -0.000004757 4 6 -0.000002104 0.000003872 -0.000001471 5 8 -0.000001899 0.000013981 0.000002453 6 6 0.000011106 -0.000021349 0.000002095 7 7 -0.000004641 0.000006681 0.000001419 8 6 0.000000308 -0.000005617 0.000009217 9 6 -0.000001863 0.000001836 0.000000274 10 6 -0.000007156 -0.000009224 -0.000014152 11 7 0.000006884 0.000010675 0.000011158 12 6 -0.000001189 -0.000013147 -0.000015144 13 8 0.000003497 -0.000005667 0.000012124 14 7 -0.000001099 0.000014700 0.000013106 15 1 0.000000628 -0.000000602 -0.000001315 16 1 -0.000001577 -0.000001887 -0.000002000 17 1 0.000000425 0.000002476 -0.000000085 18 1 0.000002511 -0.000010104 0.000004374 19 6 -0.000003108 0.000002575 0.000013997 20 6 0.000004174 -0.000002984 -0.000015305 21 8 0.000000753 -0.000002641 0.000006777 22 1 0.000001004 0.000003301 -0.000002616 23 1 -0.000000993 -0.000000433 0.000004363 24 1 -0.000002429 -0.000000179 -0.000002671 25 1 0.000001279 0.000000278 -0.000002574 26 1 -0.000001058 0.000001736 -0.000003208 27 1 -0.000001160 0.000001108 -0.000002155 28 1 0.000000454 -0.000003097 0.000000456 29 1 0.000000819 -0.000000210 -0.000001765 30 8 0.000017591 -0.000031519 -0.000051009 31 1 -0.000010774 0.000013364 -0.000001414 32 8 -0.000007736 -0.000018380 0.000017839 33 1 0.000001022 -0.000002431 0.000000359 34 8 -0.000007077 -0.000026107 0.000009030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079402 RMS 0.000013434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101504 RMS 0.000013582 Search for a local minimum. Step number 58 out of a maximum of 192 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 29 30 31 33 34 35 36 37 38 39 32 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 DE= -1.59D-07 DEPred=-1.03D-07 R= 1.53D+00 Trust test= 1.53D+00 RLast= 4.83D-03 DXMaxT set to 1.68D-01 ITU= 0 0 1 1 1 1 1 -1 -1 1 1 1 1 0 -1 1 -1 0 -1 -1 ITU= 0 0 -1 1 1 -1 1 -1 1 1 1 1 -1 1 -1 1 1 -1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00050 0.00132 0.00287 0.00335 0.00378 Eigenvalues --- 0.00538 0.00568 0.00653 0.00726 0.01222 Eigenvalues --- 0.01527 0.01746 0.02017 0.02049 0.02263 Eigenvalues --- 0.02331 0.02569 0.02969 0.03151 0.03627 Eigenvalues --- 0.04432 0.05335 0.05402 0.05666 0.05850 Eigenvalues --- 0.06087 0.06183 0.06313 0.06828 0.06966 Eigenvalues --- 0.07449 0.07802 0.08296 0.09241 0.11326 Eigenvalues --- 0.12413 0.13398 0.13626 0.13757 0.14591 Eigenvalues --- 0.15136 0.15554 0.15929 0.16000 0.16031 Eigenvalues --- 0.16172 0.16391 0.16914 0.17630 0.18556 Eigenvalues --- 0.19273 0.21413 0.22142 0.22447 0.22830 Eigenvalues --- 0.24001 0.24617 0.25087 0.25211 0.25317 Eigenvalues --- 0.27915 0.29265 0.30150 0.30780 0.31986 Eigenvalues --- 0.34072 0.34091 0.34140 0.34239 0.34334 Eigenvalues --- 0.34394 0.34603 0.35053 0.35790 0.36353 Eigenvalues --- 0.36947 0.39321 0.41324 0.41989 0.43433 Eigenvalues --- 0.43649 0.45163 0.45378 0.45614 0.46303 Eigenvalues --- 0.47323 0.47673 0.48730 0.50096 0.51344 Eigenvalues --- 0.52357 0.52996 0.57006 0.63091 0.75427 Eigenvalues --- 0.89848 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-3.46697478D-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: 1.79158 -1.01051 0.23361 0.03649 -0.05117 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00269802 RMS(Int)= 0.00000182 Iteration 2 RMS(Cart)= 0.00000282 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01454 0.00006 0.00005 0.00009 0.00014 3.01468 R2 3.05916 0.00002 0.00000 0.00002 0.00003 3.05919 R3 3.07577 -0.00002 -0.00006 -0.00004 -0.00010 3.07567 R4 2.78384 -0.00000 -0.00000 0.00000 0.00000 2.78384 R5 2.72639 -0.00000 -0.00001 -0.00002 -0.00003 2.72637 R6 2.87752 0.00002 0.00003 -0.00002 0.00001 2.87753 R7 2.06851 0.00000 -0.00001 0.00002 0.00001 2.06851 R8 2.07060 0.00000 0.00002 -0.00000 0.00001 2.07061 R9 2.71164 0.00001 -0.00006 0.00005 -0.00000 2.71163 R10 2.90830 0.00000 0.00002 0.00005 0.00006 2.90836 R11 2.06837 0.00000 -0.00001 0.00002 0.00001 2.06838 R12 2.68099 0.00003 0.00003 0.00011 0.00013 2.68112 R13 2.78326 0.00000 -0.00003 -0.00007 -0.00010 2.78316 R14 2.90047 -0.00000 0.00002 -0.00007 -0.00005 2.90042 R15 2.06644 -0.00000 -0.00000 -0.00000 -0.00001 2.06643 R16 2.56477 -0.00001 -0.00001 0.00000 -0.00001 2.56476 R17 2.71344 0.00001 0.00002 0.00004 0.00006 2.71350 R18 2.57434 -0.00001 -0.00002 -0.00001 -0.00003 2.57431 R19 2.04569 -0.00001 -0.00001 0.00000 -0.00001 2.04568 R20 2.70630 -0.00001 0.00005 -0.00004 0.00001 2.70632 R21 2.04701 -0.00000 0.00000 -0.00000 0.00000 2.04701 R22 2.49721 0.00001 0.00004 -0.00001 0.00003 2.49724 R23 2.58487 -0.00001 -0.00014 -0.00003 -0.00017 2.58470 R24 2.58055 -0.00001 -0.00003 -0.00003 -0.00006 2.58049 R25 2.31900 0.00001 0.00001 0.00000 0.00001 2.31901 R26 1.90711 0.00000 -0.00003 -0.00000 -0.00003 1.90708 R27 1.91121 -0.00000 -0.00002 -0.00001 -0.00002 1.91118 R28 2.89447 -0.00000 0.00001 -0.00002 -0.00001 2.89446 R29 2.07208 0.00000 -0.00000 0.00001 0.00000 2.07208 R30 2.06279 -0.00000 0.00000 0.00000 0.00001 2.06279 R31 2.68887 0.00000 -0.00001 0.00004 0.00003 2.68890 R32 2.08055 -0.00000 0.00001 -0.00002 -0.00001 2.08054 R33 1.83355 -0.00000 -0.00000 0.00000 -0.00000 1.83355 R34 1.83574 -0.00000 0.00001 -0.00003 -0.00001 1.83573 R35 1.83689 -0.00000 -0.00000 -0.00000 -0.00000 1.83689 A1 1.75469 0.00010 0.00012 0.00038 0.00050 1.75519 A2 1.85716 -0.00003 0.00001 -0.00019 -0.00018 1.85698 A3 1.99613 -0.00003 -0.00007 -0.00008 -0.00015 1.99598 A4 1.76481 -0.00004 -0.00010 0.00005 -0.00005 1.76476 A5 2.06640 -0.00004 -0.00003 -0.00025 -0.00027 2.06613 A6 1.99256 0.00003 0.00007 0.00011 0.00018 1.99274 A7 2.13310 0.00003 0.00006 -0.00004 0.00001 2.13311 A8 1.88280 0.00002 0.00009 -0.00000 0.00009 1.88289 A9 1.91827 -0.00000 0.00003 -0.00005 -0.00002 1.91825 A10 1.89599 -0.00001 -0.00001 0.00004 0.00003 1.89602 A11 1.93449 0.00000 0.00001 -0.00002 -0.00001 1.93448 A12 1.92723 -0.00001 -0.00009 -0.00001 -0.00009 1.92713 A13 1.90463 0.00000 -0.00003 0.00004 0.00001 1.90464 A14 1.92157 0.00002 0.00013 -0.00012 0.00001 1.92158 A15 1.96511 -0.00000 -0.00013 0.00010 -0.00003 1.96508 A16 1.91222 -0.00001 0.00000 -0.00004 -0.00004 1.91219 A17 1.85658 -0.00001 0.00004 -0.00001 0.00003 1.85661 A18 1.88517 0.00000 -0.00004 0.00012 0.00008 1.88525 A19 1.92098 0.00000 0.00000 -0.00005 -0.00005 1.92093 A20 1.93667 0.00001 -0.00001 -0.00002 -0.00003 1.93664 A21 1.90291 0.00001 0.00001 -0.00002 -0.00001 1.90290 A22 1.84877 -0.00001 0.00002 -0.00013 -0.00011 1.84866 A23 1.92690 -0.00000 -0.00003 0.00007 0.00004 1.92694 A24 1.98931 -0.00000 0.00001 0.00009 0.00010 1.98941 A25 1.86162 -0.00001 -0.00003 0.00004 0.00001 1.86163 A26 1.93482 0.00000 0.00001 -0.00005 -0.00004 1.93477 A27 2.14106 0.00000 0.00001 -0.00002 -0.00002 2.14104 A28 2.01727 0.00001 0.00002 0.00005 0.00007 2.01734 A29 2.12466 -0.00001 -0.00002 -0.00002 -0.00004 2.12461 A30 2.10175 0.00001 0.00003 0.00003 0.00005 2.10181 A31 2.02691 -0.00000 0.00000 -0.00004 -0.00004 2.02687 A32 2.15450 -0.00001 -0.00003 0.00002 -0.00001 2.15449 A33 2.03553 -0.00000 0.00001 -0.00003 -0.00001 2.03551 A34 2.11180 -0.00000 0.00000 0.00000 0.00000 2.11180 A35 2.13582 0.00000 -0.00001 0.00003 0.00001 2.13583 A36 2.15772 -0.00000 -0.00006 0.00003 -0.00003 2.15769 A37 2.08640 0.00000 0.00004 -0.00001 0.00003 2.08643 A38 2.03873 -0.00000 0.00002 -0.00002 -0.00000 2.03873 A39 2.09882 0.00000 0.00003 0.00000 0.00003 2.09885 A40 2.04736 0.00000 0.00001 -0.00001 -0.00000 2.04735 A41 2.05467 0.00001 -0.00004 0.00005 0.00001 2.05469 A42 2.18115 -0.00001 0.00003 -0.00004 -0.00001 2.18114 A43 2.08109 0.00000 0.00027 -0.00007 0.00019 2.08128 A44 2.01704 0.00000 0.00028 -0.00007 0.00021 2.01725 A45 2.03687 -0.00000 0.00024 -0.00008 0.00016 2.03702 A46 1.78355 0.00000 0.00002 -0.00007 -0.00005 1.78350 A47 1.91653 0.00000 0.00007 -0.00010 -0.00003 1.91650 A48 1.95277 -0.00000 -0.00006 0.00008 0.00002 1.95279 A49 1.93109 0.00000 0.00007 -0.00008 -0.00001 1.93108 A50 1.99203 -0.00000 -0.00007 0.00009 0.00002 1.99205 A51 1.88643 0.00000 -0.00003 0.00006 0.00004 1.88647 A52 1.78334 0.00001 -0.00002 0.00009 0.00007 1.78341 A53 1.85824 0.00000 0.00006 -0.00004 0.00002 1.85826 A54 1.95443 -0.00001 -0.00004 0.00005 0.00001 1.95444 A55 1.96506 -0.00001 0.00004 -0.00009 -0.00005 1.96501 A56 1.96170 0.00000 -0.00006 0.00005 -0.00001 1.96169 A57 1.93378 0.00000 0.00001 -0.00005 -0.00004 1.93374 A58 1.88392 -0.00000 0.00002 -0.00002 0.00000 1.88392 A59 1.94990 -0.00003 -0.00005 -0.00039 -0.00044 1.94946 A60 1.90756 0.00000 0.00011 -0.00008 0.00003 1.90759 D1 1.00815 -0.00002 -0.00088 -0.00074 -0.00162 1.00653 D2 -0.82484 -0.00001 -0.00082 -0.00088 -0.00170 -0.82653 D3 -3.04148 -0.00001 -0.00087 -0.00082 -0.00169 -3.04317 D4 -3.08432 0.00001 -0.00041 -0.00140 -0.00181 -3.08612 D5 -1.17790 -0.00000 -0.00039 -0.00148 -0.00187 -1.17977 D6 1.01221 -0.00001 -0.00039 -0.00145 -0.00184 1.01037 D7 -1.84853 0.00004 0.00080 -0.00015 0.00065 -1.84788 D8 2.60898 -0.00005 0.00070 -0.00053 0.00018 2.60916 D9 0.37024 0.00001 0.00077 -0.00032 0.00045 0.37069 D10 -2.75069 -0.00002 0.00019 -0.00169 -0.00149 -2.75218 D11 -0.63964 -0.00001 0.00027 -0.00174 -0.00147 -0.64111 D12 1.44311 -0.00001 0.00025 -0.00170 -0.00145 1.44166 D13 1.04137 0.00001 -0.00006 0.00048 0.00042 1.04179 D14 3.10986 0.00001 -0.00001 0.00045 0.00044 3.11030 D15 -1.02947 0.00001 -0.00009 0.00043 0.00034 -1.02914 D16 -1.05951 0.00000 -0.00016 0.00055 0.00039 -1.05913 D17 1.00898 -0.00000 -0.00011 0.00052 0.00041 1.00939 D18 -3.13036 -0.00000 -0.00019 0.00050 0.00031 -3.13005 D19 3.11089 0.00001 -0.00007 0.00052 0.00045 3.11134 D20 -1.10380 0.00000 -0.00001 0.00049 0.00047 -1.10333 D21 1.04005 -0.00000 -0.00010 0.00047 0.00037 1.04042 D22 2.02213 0.00000 -0.00015 0.00119 0.00104 2.02316 D23 -0.11186 0.00000 -0.00009 0.00114 0.00105 -0.11082 D24 -2.17370 0.00000 -0.00010 0.00114 0.00104 -2.17265 D25 -1.65559 -0.00002 -0.00009 -0.00054 -0.00063 -1.65622 D26 2.56344 -0.00001 -0.00015 -0.00046 -0.00061 2.56283 D27 0.44743 -0.00001 -0.00018 -0.00040 -0.00058 0.44685 D28 0.45061 -0.00000 0.00002 -0.00063 -0.00061 0.45000 D29 -1.61354 0.00000 -0.00005 -0.00055 -0.00060 -1.61414 D30 2.55363 0.00001 -0.00008 -0.00049 -0.00057 2.55306 D31 2.48866 -0.00001 -0.00000 -0.00052 -0.00053 2.48813 D32 0.42451 0.00000 -0.00007 -0.00045 -0.00051 0.42400 D33 -1.69151 0.00000 -0.00010 -0.00039 -0.00049 -1.69199 D34 -2.42652 -0.00000 0.00010 -0.00118 -0.00108 -2.42760 D35 -0.27877 0.00000 0.00013 -0.00116 -0.00103 -0.27980 D36 1.81698 -0.00000 0.00013 -0.00126 -0.00112 1.81586 D37 0.19256 -0.00000 0.00043 0.00020 0.00063 0.19319 D38 -2.92789 -0.00000 0.00027 -0.00003 0.00024 -2.92765 D39 -1.86876 -0.00000 0.00039 0.00032 0.00071 -1.86805 D40 1.29397 -0.00000 0.00023 0.00009 0.00032 1.29429 D41 2.27335 0.00000 0.00039 0.00029 0.00068 2.27403 D42 -0.84711 -0.00000 0.00023 0.00007 0.00030 -0.84681 D43 0.55046 -0.00000 -0.00011 0.00070 0.00059 0.55104 D44 -1.49966 -0.00001 -0.00023 0.00087 0.00063 -1.49903 D45 2.68882 -0.00001 -0.00021 0.00080 0.00059 2.68941 D46 2.64255 0.00001 -0.00007 0.00063 0.00056 2.64312 D47 0.59243 0.00001 -0.00019 0.00080 0.00061 0.59304 D48 -1.50227 0.00001 -0.00017 0.00074 0.00057 -1.50170 D49 -1.54011 0.00000 -0.00009 0.00072 0.00062 -1.53949 D50 2.69295 0.00000 -0.00022 0.00088 0.00067 2.69362 D51 0.59825 0.00000 -0.00019 0.00082 0.00063 0.59888 D52 -3.11501 -0.00000 -0.00006 -0.00024 -0.00030 -3.11530 D53 0.02016 -0.00000 -0.00018 -0.00016 -0.00034 0.01982 D54 0.00417 -0.00000 0.00011 0.00000 0.00011 0.00428 D55 3.13934 -0.00000 -0.00002 0.00008 0.00007 3.13941 D56 3.09122 0.00000 0.00003 0.00018 0.00021 3.09144 D57 -0.04932 0.00000 0.00006 0.00017 0.00023 -0.04909 D58 -0.02945 0.00000 -0.00012 -0.00004 -0.00017 -0.02962 D59 3.11319 0.00000 -0.00010 -0.00006 -0.00015 3.11304 D60 0.01664 0.00000 -0.00004 0.00004 -0.00000 0.01664 D61 -3.13470 0.00000 -0.00011 0.00010 -0.00001 -3.13471 D62 -3.11804 -0.00000 0.00009 -0.00004 0.00005 -3.11799 D63 0.01380 0.00000 0.00003 0.00002 0.00004 0.01385 D64 -0.01330 -0.00000 -0.00000 -0.00006 -0.00006 -0.01337 D65 -3.12588 0.00000 -0.00014 0.00006 -0.00008 -3.12597 D66 3.13818 -0.00000 0.00006 -0.00012 -0.00005 3.13813 D67 0.02560 -0.00000 -0.00008 0.00000 -0.00007 0.02553 D68 -0.01250 0.00000 -0.00002 0.00002 0.00000 -0.01250 D69 3.10081 -0.00000 0.00012 -0.00010 0.00002 3.10084 D70 -0.37553 0.00000 0.00117 -0.00031 0.00087 -0.37467 D71 -2.94121 -0.00000 -0.00028 0.00011 -0.00017 -2.94137 D72 2.79313 0.00000 0.00104 -0.00020 0.00085 2.79397 D73 0.22745 0.00000 -0.00040 0.00022 -0.00019 0.22727 D74 0.03274 -0.00000 0.00008 0.00003 0.00011 0.03285 D75 -3.10998 -0.00000 0.00005 0.00005 0.00009 -3.10989 D76 -0.59442 -0.00000 0.00007 -0.00006 0.00000 -0.59442 D77 1.39216 -0.00000 0.00015 -0.00010 0.00004 1.39221 D78 -2.69238 -0.00001 0.00015 -0.00020 -0.00005 -2.69243 D79 1.44524 -0.00000 0.00019 -0.00025 -0.00006 1.44518 D80 -2.85136 0.00000 0.00027 -0.00029 -0.00002 -2.85138 D81 -0.65272 -0.00000 0.00027 -0.00039 -0.00011 -0.65283 D82 -2.70584 -0.00000 0.00016 -0.00016 -0.00000 -2.70584 D83 -0.71925 0.00000 0.00024 -0.00020 0.00004 -0.71921 D84 1.47939 -0.00000 0.00024 -0.00030 -0.00005 1.47934 D85 2.93761 0.00001 0.00043 0.00024 0.00067 2.93828 D86 0.99721 -0.00000 0.00040 0.00021 0.00060 0.99781 D87 -1.21642 0.00000 0.00043 0.00025 0.00068 -1.21574 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.012909 0.001800 NO RMS Displacement 0.002698 0.001200 NO Predicted change in Energy=-1.729005D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.134236 0.056243 -0.021343 2 8 0 0.145310 0.322280 1.551577 3 6 0 1.365594 0.333870 2.321152 4 6 0 1.004772 0.055198 3.774026 5 8 0 0.360217 -1.221946 3.885788 6 6 0 1.140769 -2.118347 4.660489 7 7 0 1.103482 -3.451259 4.035148 8 6 0 0.599555 -3.663984 2.793039 9 6 0 0.559770 -4.921526 2.270764 10 6 0 1.050866 -5.978158 3.103424 11 7 0 1.540394 -5.787017 4.315921 12 6 0 1.613585 -4.527202 4.837649 13 8 0 2.080094 -4.247486 5.937678 14 7 0 1.055772 -7.261901 2.631449 15 1 0 0.439783 -7.510261 1.871626 16 1 0 1.241008 -7.979470 3.319650 17 1 0 0.165411 -5.101042 1.277968 18 1 0 0.237807 -2.788591 2.268927 19 6 0 2.544372 -1.501404 4.731186 20 6 0 2.240428 -0.000751 4.689808 21 8 0 1.829576 0.508692 5.953267 22 1 0 2.529699 0.313775 6.596124 23 1 0 3.079690 0.586258 4.285824 24 1 0 3.127126 -1.802160 3.852409 25 1 0 3.085659 -1.822770 5.622974 26 1 0 0.713461 -2.229278 5.660920 27 1 0 0.306941 0.819012 4.131292 28 1 0 2.054771 -0.425613 1.938540 29 1 0 1.830506 1.321439 2.225424 30 8 0 0.850520 -1.394252 -0.082104 31 1 0 0.973331 -1.696069 -0.997250 32 8 0 1.293889 1.005621 -0.656076 33 1 0 0.879477 1.754980 -1.116055 34 8 0 -1.186665 0.211980 -0.654689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.595298 0.000000 3 C 2.660940 1.442731 0.000000 4 C 3.893926 2.397767 1.522726 0.000000 5 O 4.117100 2.807019 2.424754 1.434935 0.000000 6 C 5.259420 4.075896 3.396530 2.351300 1.418788 7 N 5.449507 4.617988 4.163375 3.517552 2.354695 8 C 4.688002 4.199746 4.097845 3.867667 2.686062 9 C 5.496637 5.309096 5.317055 5.217816 4.041659 10 C 6.856995 6.551624 6.368101 6.070685 4.869358 11 N 7.411669 6.849187 6.440103 5.891691 4.734734 12 C 6.841509 6.039170 5.479442 4.743452 3.660831 13 O 7.603841 6.622993 5.880358 4.934653 4.040065 14 N 7.838480 7.714588 7.608418 7.405945 6.207916 15 H 7.805682 7.844606 7.911358 7.821413 6.603490 16 H 8.772677 8.558369 8.374016 8.050972 6.838160 17 H 5.318531 5.430256 5.662768 5.789788 4.678254 18 H 3.653649 3.193848 3.320300 3.307672 2.254684 19 C 5.551716 4.380780 3.250540 2.389463 2.358671 20 C 5.160837 3.787131 2.547124 1.539037 2.381798 21 O 6.226946 4.716607 3.665802 2.373826 3.070602 22 H 7.042403 5.579681 4.430681 3.218152 3.796185 23 H 5.244836 4.019500 2.619497 2.202101 3.290163 24 H 5.236125 4.324153 3.163917 2.821402 2.827287 25 H 6.640776 5.461059 4.302528 3.357895 3.287376 26 H 6.152010 4.870312 4.260171 2.977258 2.071375 27 H 4.225638 2.632070 2.152374 1.094540 2.056361 28 H 2.785998 2.086894 1.094610 2.168567 2.701377 29 H 3.086424 2.071780 1.095718 2.164109 3.374517 30 O 1.618855 2.472391 3.004554 4.122431 4.001781 31 H 2.174183 3.354977 3.909772 5.082618 4.944164 32 O 1.627575 2.580683 3.052913 4.540121 5.144155 33 H 2.153947 3.115750 3.751034 5.178596 5.843814 34 O 1.473147 2.579522 3.922309 4.943733 5.006488 6 7 8 9 10 6 C 0.000000 7 N 1.472785 0.000000 8 C 2.483802 1.357214 0.000000 9 C 3.729096 2.360161 1.362265 0.000000 10 C 4.163013 2.693715 2.378114 1.432122 0.000000 11 N 3.706422 2.392800 2.776980 2.427626 1.321485 12 C 2.461203 1.435920 2.440048 2.802663 2.330121 13 O 2.654577 2.281967 3.524376 4.026410 3.476713 14 N 5.529953 4.061237 3.630325 2.419395 1.367765 15 H 6.110799 4.647237 3.958330 2.622071 2.058661 16 H 6.013373 4.586452 4.394565 3.303827 2.021919 17 H 4.614026 3.347208 2.132852 1.083231 2.210352 18 H 2.642751 2.075586 1.082528 2.157098 3.395702 19 C 1.534834 2.522413 3.495064 4.657204 4.992143 20 C 2.386278 3.691508 4.439535 5.735017 6.297704 21 O 3.007834 4.459553 5.376915 6.682852 7.127919 22 H 3.404560 4.771601 5.831936 7.070908 7.346722 23 H 3.348833 4.502198 5.142377 6.383271 6.971783 24 H 2.167621 2.616879 3.313196 4.338590 4.723430 25 H 2.190055 3.016985 4.192769 5.217252 5.268374 26 H 1.093509 2.070867 3.208753 4.331856 4.550685 27 H 3.098935 4.344989 4.687621 6.039806 6.914583 28 H 3.333130 3.802006 3.651694 4.749593 5.761557 29 H 4.270527 5.155803 5.166417 6.371140 7.393432 30 O 4.806323 4.609450 3.671664 4.249962 5.585689 31 H 5.675946 5.331291 4.287037 4.610262 5.929404 32 O 6.168345 6.473609 5.846683 6.651044 7.935116 33 H 6.959842 7.327346 6.687641 7.493229 8.811062 34 O 6.252879 6.376415 5.486393 6.161265 7.579431 11 12 13 14 15 11 N 0.000000 12 C 1.365537 0.000000 13 O 2.300332 1.227166 0.000000 14 N 2.290762 3.557676 4.589890 0.000000 15 H 3.186768 4.367349 5.465263 1.009185 0.000000 16 H 2.426734 3.789629 4.635282 1.011355 1.720143 17 H 3.404453 3.885593 5.109547 2.700735 2.496407 18 H 3.857133 3.393208 4.356849 4.561907 4.742658 19 C 4.421187 3.167515 3.035152 6.309370 6.979450 20 C 5.840438 4.572040 4.429182 7.639670 8.220536 21 O 6.511566 5.162508 4.762797 8.486187 9.104665 22 H 6.587694 5.231306 4.630421 8.676519 9.375722 23 H 6.556598 5.348032 5.205084 8.272050 8.851614 24 H 4.314122 3.269152 3.379977 5.965738 6.612694 25 H 4.451010 3.177686 2.643757 6.530989 7.308955 26 H 3.892345 2.601625 2.453048 5.884061 6.505569 27 H 6.722731 5.548717 5.663613 8.252965 8.631368 28 H 5.887375 5.042074 5.531769 6.943556 7.266698 29 H 7.415153 6.409163 6.697466 8.627792 8.947525 30 O 6.254194 5.882314 6.774259 6.467983 6.433609 31 H 6.729577 6.517000 7.471806 6.644753 6.505378 32 O 8.421488 7.803547 8.467045 8.900362 8.924069 33 H 9.317988 8.686272 9.339499 9.766218 9.744961 34 O 8.254198 7.776055 8.603364 8.466766 8.286170 16 17 18 19 20 16 H 0.000000 17 H 3.689272 0.000000 18 H 5.390330 2.516877 0.000000 19 C 6.756961 5.526442 3.611067 0.000000 20 C 8.156968 6.477602 4.200382 1.531684 0.000000 21 O 8.906809 7.489792 5.194244 2.458639 1.422905 22 H 9.009657 7.949396 5.796730 2.602516 1.953623 23 H 8.813963 7.062974 4.851163 2.200738 1.100974 24 H 6.480774 5.126609 3.439276 1.096497 2.175442 25 H 6.827371 6.176892 4.504742 1.091583 2.214716 26 H 6.230935 5.268554 3.470546 2.178633 2.870718 27 H 8.885073 6.573319 4.060539 3.278765 2.173091 28 H 7.722075 5.085831 2.999030 3.032475 2.790063 29 H 9.383589 6.702124 4.408052 3.841469 2.826554 30 O 7.422231 4.007426 2.801240 5.103761 5.161864 31 H 7.628132 4.174109 3.521720 5.943151 6.068136 32 O 9.825531 6.504254 4.905813 6.072188 5.521521 33 H 10.703537 7.297005 5.702095 6.896821 6.216336 34 O 9.422783 5.813044 4.424939 6.772294 6.352470 21 22 23 24 25 21 O 0.000000 22 H 0.970273 0.000000 23 H 2.085466 2.390444 0.000000 24 H 3.381905 3.515974 2.427889 0.000000 25 H 2.668811 2.412661 2.755253 1.771171 0.000000 26 H 2.971138 3.261970 3.926471 3.046133 2.407076 27 H 2.394642 3.357279 2.786789 3.860280 4.114049 28 H 4.128156 4.739761 2.753921 2.589927 4.073061 29 H 3.815412 4.539523 2.519166 3.753022 4.796332 30 O 6.403550 7.094768 5.288707 4.563958 6.142262 31 H 7.341922 8.007565 6.128348 5.307474 6.950205 32 O 6.649610 7.389200 5.271369 5.618792 7.115947 33 H 7.240942 8.017357 5.948710 6.510822 7.942421 34 O 7.269858 8.148375 6.538390 6.555874 7.861426 26 27 28 29 30 26 H 0.000000 27 H 3.434690 0.000000 28 H 4.348383 3.067924 0.000000 29 H 5.065374 2.491187 1.784597 0.000000 30 O 5.805031 4.790273 2.543912 3.695948 0.000000 31 H 6.684540 5.750795 3.376750 4.497303 0.971426 32 O 7.120808 4.891603 3.059314 2.948007 2.507072 33 H 7.863159 5.360829 3.932792 3.501128 3.314748 34 O 7.032577 5.050243 4.199795 4.316164 2.656682 31 32 33 34 31 H 0.000000 32 O 2.741950 0.000000 33 H 3.454369 0.972038 0.000000 34 O 2.902341 2.604423 2.619667 0.000000 Stoichiometry C9H14N3O7P Framework group C1[X(C9H14N3O7P)] Deg. of freedom 96 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 3.331283 -1.257826 -0.077276 2 8 0 2.677372 0.118117 -0.550732 3 6 0 2.084015 1.047932 0.379237 4 6 0 1.103715 1.920354 -0.393154 5 8 0 0.087851 1.105754 -0.996053 6 6 0 -1.189288 1.403667 -0.454645 7 7 0 -1.931019 0.147121 -0.254586 8 6 0 -1.344994 -1.073140 -0.352391 9 6 0 -2.081586 -2.207304 -0.188464 10 6 0 -3.480244 -2.033169 0.065315 11 7 0 -4.065495 -0.852064 0.159094 12 6 0 -3.331580 0.291891 0.027081 13 8 0 -3.778604 1.430119 0.129754 14 7 0 -4.272644 -3.131315 0.257562 15 1 0 -3.966506 -4.027438 -0.091290 16 1 0 -5.268908 -2.957361 0.251606 17 1 0 -1.622190 -3.185808 -0.258281 18 1 0 -0.284501 -1.076709 -0.569669 19 6 0 -0.925954 2.185552 0.839584 20 6 0 0.371819 2.929209 0.509716 21 8 0 0.149995 4.091268 -0.280899 22 1 0 -0.467175 4.665926 0.198996 23 1 0 0.955141 3.174845 1.410572 24 1 0 -0.770793 1.487183 1.670554 25 1 0 -1.761566 2.838848 1.097480 26 1 0 -1.771973 2.002889 -1.159748 27 1 0 1.633650 2.447569 -1.192674 28 1 0 1.572914 0.501205 1.178008 29 1 0 2.879553 1.661665 0.816329 30 8 0 2.071379 -1.942052 0.674500 31 1 0 2.312496 -2.792048 1.078279 32 8 0 4.293052 -0.898866 1.185715 33 1 0 5.222320 -0.938676 0.903341 34 8 0 4.001076 -2.013198 -1.150100 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4115962 0.2018285 0.1437755 Standard basis: 6-31G(d) (6D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 332 symmetry adapted basis functions of A symmetry. 332 basis functions, 640 primitive gaussians, 332 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1848.4871052191 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 332 RedAO= T EigKep= 1.16D-03 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-13362/484748/Gau-9705.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000078 -0.000073 -0.000063 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) = -1383.63509806 A.U. after 7 cycles NFock= 7 Conv=0.85D-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 -0.000007556 0.000002319 0.000007980 2 8 0.000007081 0.000006606 0.000002542 3 6 0.000000816 -0.000002691 0.000003617 4 6 0.000003332 -0.000002006 -0.000006851 5 8 0.000002442 -0.000012626 0.000007037 6 6 -0.000006381 0.000007681 -0.000000004 7 7 0.000003345 0.000002241 -0.000008180 8 6 0.000004333 -0.000001335 0.000004620 9 6 -0.000004237 -0.000004943 -0.000004805 10 6 0.000002787 0.000027992 0.000012169 11 7 -0.000000310 -0.000003853 -0.000003408 12 6 -0.000001924 0.000003053 0.000007760 13 8 0.000000311 0.000001849 -0.000003072 14 7 0.000000232 -0.000021683 -0.000007928 15 1 -0.000005531 -0.000001412 -0.000002930 16 1 0.000001380 -0.000002488 0.000002369 17 1 -0.000000742 0.000001227 0.000001569 18 1 -0.000000087 0.000002976 -0.000002383 19 6 -0.000001349 -0.000004238 0.000004362 20 6 0.000009361 0.000001867 0.000001522 21 8 -0.000003961 0.000003104 -0.000000527 22 1 0.000000466 -0.000000435 -0.000002350 23 1 -0.000000572 0.000000555 0.000000307 24 1 -0.000001663 -0.000000406 -0.000004423 25 1 -0.000000035 0.000002853 -0.000001379 26 1 -0.000002770 0.000001443 -0.000001703 27 1 0.000000663 0.000000593 0.000001174 28 1 -0.000001408 -0.000002843 0.000000851 29 1 0.000001496 -0.000000603 -0.000004752 30 8 0.000000863 -0.000000983 0.000006261 31 1 -0.000001195 -0.000003797 -0.000003767 32 8 -0.000000531 0.000003410 -0.000003922 33 1 0.000003454 0.000002106 0.000000225 34 8 -0.000002109 -0.000005532 -0.000001983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027992 RMS 0.000005309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027575 RMS 0.000004218 Search for a local minimum. Step number 59 out of a maximum of 192 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 29 30 31 33 34 35 36 37 38 39 32 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 DE= -1.33D-07 DEPred=-1.73D-07 R= 7.70D-01 Trust test= 7.70D-01 RLast= 6.77D-03 DXMaxT set to 1.68D-01 ITU= 0 0 0 1 1 1 1 1 -1 -1 1 1 1 1 0 -1 1 -1 0 -1 ITU= -1 0 0 -1 1 1 -1 1 -1 1 1 1 1 -1 1 -1 1 1 -1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00051 0.00122 0.00292 0.00323 0.00375 Eigenvalues --- 0.00480 0.00583 0.00643 0.00724 0.01218 Eigenvalues --- 0.01522 0.01742 0.01995 0.02037 0.02213 Eigenvalues --- 0.02307 0.02553 0.02973 0.03122 0.03623 Eigenvalues --- 0.04426 0.05349 0.05398 0.05657 0.05871 Eigenvalues --- 0.06075 0.06223 0.06404 0.06823 0.06974 Eigenvalues --- 0.07503 0.07841 0.08298 0.09248 0.11334 Eigenvalues --- 0.12428 0.13427 0.13583 0.13867 0.14521 Eigenvalues --- 0.15258 0.15502 0.15933 0.16006 0.16043 Eigenvalues --- 0.16187 0.16399 0.16907 0.17730 0.18701 Eigenvalues --- 0.19303 0.21390 0.22238 0.22391 0.22721 Eigenvalues --- 0.24368 0.24638 0.25158 0.25308 0.25333 Eigenvalues --- 0.28007 0.29182 0.30161 0.30975 0.32125 Eigenvalues --- 0.34070 0.34097 0.34152 0.34243 0.34337 Eigenvalues --- 0.34395 0.34598 0.35000 0.35790 0.36522 Eigenvalues --- 0.36985 0.39534 0.41405 0.41893 0.43421 Eigenvalues --- 0.43559 0.45180 0.45431 0.45545 0.46366 Eigenvalues --- 0.47186 0.47627 0.48607 0.50719 0.51330 Eigenvalues --- 0.52648 0.52996 0.57016 0.63112 0.75405 Eigenvalues --- 0.89798 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-3.75425870D-08. 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: 0.83488 0.56372 -0.46417 0.09916 -0.14575 RFO-DIIS coefs: 0.11217 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00065803 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01468 -0.00000 0.00001 -0.00001 -0.00000 3.01467 R2 3.05919 0.00000 0.00001 -0.00000 0.00000 3.05920 R3 3.07567 0.00001 -0.00004 0.00004 -0.00000 3.07567 R4 2.78384 0.00000 -0.00000 0.00001 0.00000 2.78385 R5 2.72637 -0.00001 -0.00000 -0.00000 -0.00000 2.72636 R6 2.87753 -0.00001 -0.00000 0.00000 0.00000 2.87754 R7 2.06851 0.00000 -0.00001 0.00001 0.00000 2.06851 R8 2.07061 0.00000 0.00001 -0.00001 0.00000 2.07061 R9 2.71163 0.00000 0.00000 -0.00000 -0.00000 2.71163 R10 2.90836 -0.00000 -0.00006 0.00004 -0.00001 2.90834 R11 2.06838 0.00000 -0.00000 0.00000 -0.00000 2.06838 R12 2.68112 -0.00001 0.00003 -0.00007 -0.00004 2.68108 R13 2.78316 0.00000 0.00002 0.00003 0.00005 2.78321 R14 2.90042 -0.00000 0.00003 -0.00000 0.00003 2.90045 R15 2.06643 -0.00000 -0.00001 0.00001 -0.00000 2.06643 R16 2.56476 -0.00000 -0.00000 -0.00000 -0.00001 2.56475 R17 2.71350 -0.00000 0.00001 -0.00001 -0.00000 2.71349 R18 2.57431 0.00000 -0.00002 0.00003 0.00000 2.57431 R19 2.04568 0.00000 -0.00005 0.00005 -0.00000 2.04568 R20 2.70632 0.00000 0.00001 -0.00001 -0.00000 2.70631 R21 2.04701 -0.00000 -0.00001 0.00000 -0.00000 2.04701 R22 2.49724 0.00000 0.00001 -0.00001 0.00000 2.49725 R23 2.58470 0.00003 -0.00006 0.00009 0.00003 2.58474 R24 2.58049 0.00000 -0.00001 0.00001 0.00001 2.58050 R25 2.31901 -0.00000 0.00001 -0.00001 0.00000 2.31901 R26 1.90708 0.00001 -0.00001 0.00002 0.00001 1.90709 R27 1.91118 0.00000 -0.00001 0.00001 0.00000 1.91119 R28 2.89446 -0.00000 -0.00001 0.00001 0.00001 2.89447 R29 2.07208 0.00000 -0.00001 0.00001 -0.00000 2.07208 R30 2.06279 -0.00000 0.00002 -0.00002 -0.00000 2.06279 R31 2.68890 0.00000 -0.00002 0.00001 -0.00001 2.68889 R32 2.08054 -0.00000 0.00001 -0.00001 0.00000 2.08054 R33 1.83355 -0.00000 -0.00000 -0.00000 -0.00000 1.83355 R34 1.83573 0.00000 0.00001 -0.00000 0.00001 1.83574 R35 1.83689 0.00000 0.00001 -0.00001 -0.00000 1.83688 A1 1.75519 -0.00001 -0.00004 0.00003 -0.00001 1.75519 A2 1.85698 0.00000 -0.00001 0.00001 -0.00001 1.85697 A3 1.99598 0.00000 0.00002 0.00000 0.00002 1.99600 A4 1.76476 0.00000 0.00007 -0.00007 0.00001 1.76477 A5 2.06613 -0.00000 0.00000 -0.00004 -0.00004 2.06609 A6 1.99274 0.00000 -0.00004 0.00007 0.00003 1.99277 A7 2.13311 0.00001 -0.00000 0.00007 0.00006 2.13317 A8 1.88289 -0.00002 -0.00006 0.00000 -0.00006 1.88283 A9 1.91825 0.00001 0.00001 0.00003 0.00004 1.91830 A10 1.89602 0.00000 0.00006 -0.00008 -0.00003 1.89599 A11 1.93448 -0.00000 -0.00003 0.00002 -0.00000 1.93448 A12 1.92713 0.00001 0.00004 0.00001 0.00005 1.92719 A13 1.90464 -0.00000 -0.00002 0.00002 -0.00001 1.90463 A14 1.92158 -0.00001 0.00006 -0.00003 0.00003 1.92162 A15 1.96508 0.00001 -0.00015 0.00016 0.00002 1.96509 A16 1.91219 0.00000 0.00009 -0.00009 -0.00000 1.91218 A17 1.85661 0.00000 -0.00003 0.00002 -0.00000 1.85661 A18 1.88525 0.00000 -0.00000 -0.00002 -0.00002 1.88523 A19 1.92093 -0.00000 0.00003 -0.00006 -0.00002 1.92091 A20 1.93664 -0.00000 0.00004 -0.00000 0.00004 1.93668 A21 1.90290 -0.00000 0.00007 -0.00005 0.00002 1.90292 A22 1.84866 0.00000 -0.00001 0.00006 0.00005 1.84871 A23 1.92694 -0.00000 -0.00001 -0.00005 -0.00005 1.92689 A24 1.98941 -0.00001 -0.00005 -0.00002 -0.00007 1.98934 A25 1.86163 0.00000 0.00001 -0.00001 0.00001 1.86164 A26 1.93477 0.00000 -0.00002 0.00006 0.00005 1.93482 A27 2.14104 0.00000 0.00002 -0.00001 0.00002 2.14106 A28 2.01734 -0.00000 -0.00000 -0.00001 -0.00001 2.01733 A29 2.12461 0.00000 -0.00002 0.00002 -0.00000 2.12461 A30 2.10181 0.00000 0.00002 -0.00001 0.00001 2.10182 A31 2.02687 -0.00000 0.00001 -0.00001 0.00000 2.02687 A32 2.15449 -0.00000 -0.00003 0.00002 -0.00001 2.15448 A33 2.03551 -0.00000 0.00001 -0.00002 -0.00001 2.03551 A34 2.11180 0.00000 -0.00002 0.00001 -0.00001 2.11179 A35 2.13583 0.00000 0.00001 0.00001 0.00001 2.13585 A36 2.15769 0.00000 -0.00003 0.00003 -0.00000 2.15769 A37 2.08643 -0.00000 0.00001 -0.00001 -0.00000 2.08643 A38 2.03873 0.00000 0.00002 -0.00002 0.00000 2.03873 A39 2.09885 -0.00000 0.00001 -0.00001 0.00000 2.09885 A40 2.04735 -0.00000 0.00001 -0.00000 0.00000 2.04736 A41 2.05469 -0.00000 -0.00000 -0.00001 -0.00001 2.05468 A42 2.18114 0.00000 -0.00000 0.00002 0.00001 2.18115 A43 2.08128 -0.00000 0.00005 -0.00004 0.00001 2.08129 A44 2.01725 0.00000 0.00005 -0.00004 0.00002 2.01727 A45 2.03702 0.00000 0.00004 -0.00002 0.00002 2.03704 A46 1.78350 0.00000 0.00004 0.00003 0.00007 1.78356 A47 1.91650 -0.00000 0.00005 -0.00006 -0.00002 1.91648 A48 1.95279 0.00000 -0.00003 0.00003 0.00000 1.95279 A49 1.93108 -0.00000 -0.00002 0.00000 -0.00002 1.93107 A50 1.99205 -0.00000 -0.00001 -0.00002 -0.00003 1.99203 A51 1.88647 0.00000 -0.00002 0.00002 -0.00000 1.88647 A52 1.78341 -0.00000 -0.00000 -0.00001 -0.00001 1.78340 A53 1.85826 -0.00000 -0.00001 -0.00001 -0.00003 1.85823 A54 1.95444 0.00000 -0.00002 0.00002 -0.00000 1.95444 A55 1.96501 0.00001 0.00002 0.00001 0.00002 1.96504 A56 1.96169 0.00000 -0.00001 0.00001 -0.00000 1.96169 A57 1.93374 -0.00000 0.00003 -0.00002 0.00001 1.93375 A58 1.88392 -0.00000 -0.00003 0.00002 -0.00001 1.88392 A59 1.94946 0.00000 0.00018 -0.00015 0.00004 1.94950 A60 1.90759 0.00001 0.00007 -0.00001 0.00006 1.90765 D1 1.00653 -0.00000 -0.00008 0.00006 -0.00002 1.00651 D2 -0.82653 -0.00000 -0.00014 0.00012 -0.00002 -0.82655 D3 -3.04317 -0.00001 -0.00009 0.00003 -0.00006 -3.04323 D4 -3.08612 -0.00000 -0.00032 -0.00029 -0.00061 -3.08673 D5 -1.17977 -0.00000 -0.00033 -0.00029 -0.00062 -1.18039 D6 1.01037 0.00000 -0.00032 -0.00028 -0.00060 1.00977 D7 -1.84788 -0.00000 0.00047 -0.00017 0.00030 -1.84758 D8 2.60916 0.00000 0.00049 -0.00018 0.00031 2.60947 D9 0.37069 0.00000 0.00045 -0.00012 0.00034 0.37103 D10 -2.75218 0.00001 0.00001 0.00021 0.00021 -2.75197 D11 -0.64111 -0.00000 -0.00006 0.00025 0.00019 -0.64091 D12 1.44166 0.00000 -0.00004 0.00024 0.00020 1.44185 D13 1.04179 -0.00000 0.00002 0.00032 0.00035 1.04213 D14 3.11030 0.00000 -0.00007 0.00044 0.00038 3.11068 D15 -1.02914 0.00000 -0.00006 0.00042 0.00036 -1.02878 D16 -1.05913 0.00000 0.00006 0.00027 0.00034 -1.05879 D17 1.00939 0.00000 -0.00003 0.00039 0.00037 1.00975 D18 -3.13005 0.00000 -0.00002 0.00037 0.00035 -3.12970 D19 3.11134 -0.00000 0.00008 0.00023 0.00031 3.11165 D20 -1.10333 -0.00000 -0.00001 0.00035 0.00034 -1.10299 D21 1.04042 0.00000 -0.00001 0.00033 0.00032 1.04074 D22 2.02316 0.00000 -0.00058 0.00018 -0.00039 2.02277 D23 -0.11082 -0.00000 -0.00042 -0.00001 -0.00043 -0.11125 D24 -2.17265 0.00000 -0.00044 0.00005 -0.00039 -2.17304 D25 -1.65622 0.00001 0.00027 -0.00016 0.00011 -1.65610 D26 2.56283 0.00000 0.00026 -0.00016 0.00010 2.56294 D27 0.44685 0.00000 0.00024 -0.00014 0.00011 0.44695 D28 0.45000 -0.00000 0.00024 -0.00008 0.00016 0.45016 D29 -1.61414 -0.00000 0.00023 -0.00008 0.00015 -1.61399 D30 2.55306 -0.00000 0.00021 -0.00006 0.00015 2.55321 D31 2.48813 0.00000 0.00024 -0.00012 0.00012 2.48825 D32 0.42400 -0.00000 0.00023 -0.00012 0.00011 0.42411 D33 -1.69199 0.00000 0.00021 -0.00010 0.00011 -1.69188 D34 -2.42760 0.00001 0.00045 0.00011 0.00056 -2.42704 D35 -0.27980 0.00000 0.00042 0.00009 0.00051 -0.27928 D36 1.81586 0.00001 0.00040 0.00017 0.00057 1.81643 D37 0.19319 0.00000 0.00008 -0.00027 -0.00019 0.19300 D38 -2.92765 0.00000 -0.00003 -0.00007 -0.00009 -2.92775 D39 -1.86805 0.00000 0.00008 -0.00030 -0.00022 -1.86827 D40 1.29429 0.00000 -0.00003 -0.00009 -0.00012 1.29417 D41 2.27403 -0.00000 0.00012 -0.00036 -0.00024 2.27379 D42 -0.84681 -0.00000 0.00001 -0.00015 -0.00014 -0.84695 D43 0.55104 -0.00000 -0.00025 -0.00013 -0.00038 0.55066 D44 -1.49903 0.00000 -0.00027 -0.00012 -0.00039 -1.49942 D45 2.68941 -0.00000 -0.00025 -0.00012 -0.00037 2.68904 D46 2.64312 -0.00000 -0.00020 -0.00016 -0.00037 2.64275 D47 0.59304 -0.00000 -0.00022 -0.00015 -0.00037 0.59267 D48 -1.50170 -0.00000 -0.00020 -0.00015 -0.00036 -1.50205 D49 -1.53949 -0.00000 -0.00023 -0.00014 -0.00037 -1.53986 D50 2.69362 0.00000 -0.00025 -0.00013 -0.00038 2.69324 D51 0.59888 0.00000 -0.00023 -0.00013 -0.00036 0.59852 D52 -3.11530 0.00000 -0.00004 0.00010 0.00006 -3.11525 D53 0.01982 0.00000 -0.00027 0.00033 0.00006 0.01987 D54 0.00428 0.00000 0.00008 -0.00012 -0.00004 0.00424 D55 3.13941 0.00000 -0.00015 0.00011 -0.00005 3.13936 D56 3.09144 0.00000 0.00005 -0.00003 0.00002 3.09145 D57 -0.04909 -0.00000 0.00013 -0.00013 -0.00001 -0.04910 D58 -0.02962 0.00000 -0.00007 0.00018 0.00011 -0.02951 D59 3.11304 -0.00000 0.00001 0.00007 0.00009 3.11312 D60 0.01664 -0.00000 -0.00006 0.00002 -0.00003 0.01661 D61 -3.13471 -0.00000 -0.00010 0.00010 0.00000 -3.13470 D62 -3.11799 -0.00000 0.00019 -0.00022 -0.00003 -3.11802 D63 0.01385 -0.00000 0.00015 -0.00014 0.00001 0.01385 D64 -0.01337 0.00000 0.00004 0.00001 0.00005 -0.01332 D65 -3.12597 0.00000 -0.00005 0.00008 0.00003 -3.12594 D66 3.13813 -0.00000 0.00008 -0.00007 0.00001 3.13814 D67 0.02553 -0.00000 -0.00001 0.00000 -0.00001 0.02552 D68 -0.01250 0.00000 -0.00003 0.00005 0.00002 -0.01248 D69 3.10084 0.00000 0.00006 -0.00002 0.00004 3.10088 D70 -0.37467 -0.00000 0.00030 -0.00025 0.00005 -0.37462 D71 -2.94137 -0.00000 0.00003 -0.00007 -0.00004 -2.94141 D72 2.79397 -0.00000 0.00022 -0.00019 0.00003 2.79400 D73 0.22727 -0.00000 -0.00006 -0.00000 -0.00006 0.22721 D74 0.03285 -0.00000 0.00004 -0.00014 -0.00010 0.03276 D75 -3.10989 0.00000 -0.00004 -0.00003 -0.00007 -3.10996 D76 -0.59442 0.00000 -0.00001 0.00014 0.00013 -0.59429 D77 1.39221 -0.00000 -0.00002 0.00012 0.00010 1.39231 D78 -2.69243 0.00000 0.00002 0.00011 0.00014 -2.69230 D79 1.44518 0.00000 0.00005 0.00008 0.00013 1.44532 D80 -2.85138 -0.00000 0.00004 0.00007 0.00011 -2.85127 D81 -0.65283 -0.00000 0.00009 0.00005 0.00014 -0.65269 D82 -2.70584 0.00000 0.00001 0.00009 0.00010 -2.70574 D83 -0.71921 -0.00000 -0.00001 0.00008 0.00007 -0.71914 D84 1.47934 0.00000 0.00004 0.00006 0.00010 1.47944 D85 2.93828 -0.00000 -0.00013 0.00020 0.00006 2.93834 D86 0.99781 0.00000 -0.00013 0.00021 0.00008 0.99789 D87 -1.21574 -0.00000 -0.00015 0.00020 0.00005 -1.21569 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.003313 0.001800 NO RMS Displacement 0.000658 0.001200 YES Predicted change in Energy=-1.727792D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.134126 0.055853 -0.021152 2 8 0 0.145539 0.322429 1.551673 3 6 0 1.365863 0.333541 2.321185 4 6 0 1.004883 0.055298 3.774103 5 8 0 0.360085 -1.221694 3.886184 6 6 0 1.140618 -2.118212 4.660733 7 7 0 1.103468 -3.451018 4.035102 8 6 0 0.599465 -3.663573 2.793000 9 6 0 0.559757 -4.921023 2.270492 10 6 0 1.051063 -5.977752 3.102903 11 7 0 1.540657 -5.786783 4.315403 12 6 0 1.613692 -4.527061 4.837388 13 8 0 2.080176 -4.247494 5.937466 14 7 0 1.056085 -7.261421 2.630674 15 1 0 0.440090 -7.509712 1.870829 16 1 0 1.241510 -7.979112 3.318700 17 1 0 0.165338 -5.100383 1.277694 18 1 0 0.237587 -2.788129 2.269071 19 6 0 2.544236 -1.501290 4.731660 20 6 0 2.240438 -0.000609 4.690014 21 8 0 1.829477 0.509095 5.953324 22 1 0 2.529531 0.314280 6.596285 23 1 0 3.079795 0.586253 4.286011 24 1 0 3.127164 -1.802198 3.853051 25 1 0 3.085320 -1.822553 5.623605 26 1 0 0.713195 -2.229360 5.661089 27 1 0 0.307157 0.819321 4.131121 28 1 0 2.054665 -0.426355 1.938716 29 1 0 1.831254 1.320864 2.225234 30 8 0 0.849525 -1.395100 -0.081474 31 1 0 0.971577 -1.697591 -0.996504 32 8 0 1.294286 1.004312 -0.656332 33 1 0 0.880337 1.753930 -1.116305 34 8 0 -1.186753 0.212108 -0.654419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.595296 0.000000 3 C 2.660983 1.442728 0.000000 4 C 3.893864 2.397714 1.522727 0.000000 5 O 4.117093 2.807185 2.424782 1.434934 0.000000 6 C 5.259242 4.075926 3.396368 2.351314 1.418768 7 N 5.448941 4.617787 4.162842 3.517398 2.354715 8 C 4.687230 4.199424 4.097182 3.867419 2.686099 9 C 5.495642 5.308679 5.316279 5.217543 4.041703 10 C 6.856011 6.551227 6.367308 6.070447 4.869401 11 N 7.410832 6.848871 6.439396 5.891516 4.734767 12 C 6.840878 6.038953 5.478882 4.743335 3.660843 13 O 7.603356 6.622854 5.879933 4.934613 4.040042 14 N 7.837390 7.714150 7.607575 7.405702 6.207980 15 H 7.804549 7.844173 7.910531 7.821177 6.603577 16 H 8.771635 8.557986 8.373214 8.050784 6.838249 17 H 5.317400 5.429765 5.661949 5.789468 4.678288 18 H 3.652951 3.193541 3.319721 3.307407 2.254724 19 C 5.551805 4.380869 3.250470 2.389453 2.358711 20 C 5.160893 3.787102 2.547133 1.539030 2.381789 21 O 6.226878 4.716463 3.665814 2.373792 3.070474 22 H 7.042387 5.579569 4.430685 3.218125 3.796098 23 H 5.244992 4.019461 2.619535 2.202095 3.290191 24 H 5.236418 4.324404 3.163886 2.821453 2.827510 25 H 6.640876 5.461126 4.302470 3.357856 3.287335 26 H 6.151860 4.870438 4.260211 2.977492 2.071320 27 H 4.225422 2.631839 2.152373 1.094539 2.056341 28 H 2.786050 2.086921 1.094611 2.168565 2.701258 29 H 3.086542 2.071761 1.095719 2.164149 3.374566 30 O 1.618857 2.472381 3.004593 4.122289 4.001491 31 H 2.174213 3.355000 3.909990 5.082560 4.943788 32 O 1.627574 2.580672 3.052976 4.540169 5.144150 33 H 2.153986 3.115642 3.750944 5.178509 5.843791 34 O 1.473148 2.579537 3.922348 4.943649 5.006552 6 7 8 9 10 6 C 0.000000 7 N 1.472809 0.000000 8 C 2.483831 1.357209 0.000000 9 C 3.729129 2.360166 1.362267 0.000000 10 C 4.163040 2.693720 2.378109 1.432120 0.000000 11 N 3.706440 2.392802 2.776972 2.427626 1.321487 12 C 2.461211 1.435917 2.440039 2.802667 2.330128 13 O 2.654554 2.281955 3.524363 4.026415 3.476725 14 N 5.529998 4.061260 3.630338 2.419408 1.367783 15 H 6.110857 4.647273 3.958356 2.622091 2.058687 16 H 6.013434 4.586494 4.394594 3.303852 2.021950 17 H 4.614052 3.347207 2.132848 1.083229 2.210356 18 H 2.642783 2.075582 1.082525 2.157089 3.395691 19 C 1.534850 2.522388 3.495140 4.657261 4.992106 20 C 2.386358 3.691467 4.439455 5.734915 6.297600 21 O 3.007999 4.459726 5.376964 6.682935 7.128114 22 H 3.404770 4.771874 5.832105 7.071131 7.347058 23 H 3.348874 4.502042 5.142193 6.383025 6.971490 24 H 2.167621 2.616695 3.313259 4.338564 4.723152 25 H 2.190069 3.017114 4.192989 5.217504 5.268569 26 H 1.093507 2.070892 3.208713 4.331829 4.550704 27 H 3.099072 4.345012 4.687468 6.039644 6.914538 28 H 3.332752 3.801078 3.650615 4.748354 5.760257 29 H 4.270348 5.155206 5.165682 6.370236 7.392482 30 O 4.805846 4.608415 3.670300 4.248276 5.584047 31 H 5.675370 5.330006 4.285311 4.607968 5.927161 32 O 6.168059 6.472706 5.845495 6.649468 7.933487 33 H 6.959554 7.326545 6.686621 7.491873 8.809641 34 O 6.252830 6.376144 5.485998 6.160717 7.578895 11 12 13 14 15 11 N 0.000000 12 C 1.365541 0.000000 13 O 2.300343 1.227166 0.000000 14 N 2.290781 3.557701 4.589923 0.000000 15 H 3.186797 4.367381 5.465298 1.009189 0.000000 16 H 2.426770 3.789669 4.635329 1.011357 1.720157 17 H 3.404457 3.885595 5.109550 2.700753 2.496430 18 H 3.857123 3.393200 4.356834 4.561912 4.742674 19 C 4.421073 3.167393 3.034956 6.309345 6.979464 20 C 5.840362 4.572012 4.429204 7.639565 8.220443 21 O 6.511857 5.162823 4.763217 8.486404 9.104857 22 H 6.588115 5.231736 4.630955 8.676886 9.376062 23 H 6.556325 5.347846 5.204964 8.271731 8.851316 24 H 4.313663 3.268698 3.379414 5.965457 6.612509 25 H 4.451123 3.177764 2.643702 6.531210 7.309196 26 H 3.892405 2.601693 2.453138 5.884099 6.505595 27 H 6.722804 5.548842 5.663841 8.252916 8.631303 28 H 5.886173 5.041085 5.530981 6.942196 7.265357 29 H 7.414303 6.408502 6.696957 8.626753 8.946508 30 O 6.252765 5.881185 6.773352 6.466230 6.431766 31 H 6.727681 6.515558 7.470671 6.642271 6.502679 32 O 8.420084 7.802503 8.466242 8.898510 8.922152 33 H 9.316750 8.685339 9.338757 9.764593 9.743298 34 O 8.253762 7.775741 8.603128 8.466155 8.285529 16 17 18 19 20 16 H 0.000000 17 H 3.689300 0.000000 18 H 5.390352 2.516857 0.000000 19 C 6.756902 5.526527 3.611222 0.000000 20 C 8.156891 6.477473 4.200315 1.531689 0.000000 21 O 8.907110 7.489801 5.194181 2.458657 1.422899 22 H 9.010101 7.949553 5.796786 2.602564 1.953612 23 H 8.813652 7.062710 4.851046 2.200742 1.100975 24 H 6.480392 5.126685 3.439579 1.096496 2.175434 25 H 6.827550 6.177168 4.504977 1.091581 2.214700 26 H 6.231015 5.268498 3.470477 2.178678 2.871027 27 H 8.885127 6.573056 4.060267 3.278781 2.173068 28 H 7.720733 5.084589 2.998146 3.032441 2.790234 29 H 9.382591 6.701158 4.407439 3.841232 2.826457 30 O 7.420516 4.005568 2.800010 5.103878 5.162009 31 H 7.625704 4.171450 3.520226 5.943370 6.068462 32 O 9.823725 6.502483 4.904814 6.072138 5.521637 33 H 10.701954 7.295482 5.701245 6.896644 6.216238 34 O 9.422219 5.812381 4.424585 6.772433 6.352468 21 22 23 24 25 21 O 0.000000 22 H 0.970271 0.000000 23 H 2.085469 2.390423 0.000000 24 H 3.381896 3.515961 2.427839 0.000000 25 H 2.668790 2.412688 2.755274 1.771165 0.000000 26 H 2.971637 3.262480 3.926744 3.046099 2.407047 27 H 2.394603 3.357238 2.786725 3.860328 4.114025 28 H 4.128299 4.739935 2.754280 2.589957 4.073085 29 H 3.815446 4.539481 2.518990 3.752691 4.796110 30 O 6.403519 7.094847 5.289120 4.564412 6.142428 31 H 7.342041 8.007826 6.129069 5.308077 6.950494 32 O 6.649754 7.389345 5.271581 5.618761 7.115938 33 H 7.240866 8.017261 5.948622 6.510666 7.942264 34 O 7.269671 8.148246 6.538445 6.556264 7.861554 26 27 28 29 30 26 H 0.000000 27 H 3.435132 0.000000 28 H 4.348152 3.067920 0.000000 29 H 5.065496 2.491350 1.784594 0.000000 30 O 5.804447 4.789967 2.544012 3.696099 0.000000 31 H 6.683793 5.750551 3.377075 4.497745 0.971430 32 O 7.120682 4.891661 3.059291 2.948213 2.507080 33 H 7.863053 5.360737 3.932664 3.501096 3.314847 34 O 7.032511 5.049937 4.199854 4.316261 2.656654 31 32 33 34 31 H 0.000000 32 O 2.742287 0.000000 33 H 3.454805 0.972037 0.000000 34 O 2.902131 2.604447 2.619812 0.000000 Stoichiometry C9H14N3O7P Framework group C1[X(C9H14N3O7P)] Deg. of freedom 96 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 3.330916 -1.257838 -0.077287 2 8 0 2.677441 0.118433 -0.550384 3 6 0 2.083642 1.047879 0.379668 4 6 0 1.103712 1.920546 -0.392917 5 8 0 0.087889 1.106215 -0.996244 6 6 0 -1.189298 1.403878 -0.454862 7 7 0 -1.930779 0.147174 -0.254689 8 6 0 -1.344568 -1.072985 -0.352596 9 6 0 -2.080945 -2.207283 -0.188623 10 6 0 -3.479594 -2.033391 0.065363 11 7 0 -4.065035 -0.852385 0.159234 12 6 0 -3.331340 0.291701 0.027090 13 8 0 -3.778546 1.429858 0.129757 14 7 0 -4.271790 -3.131691 0.257701 15 1 0 -3.965539 -4.027770 -0.091176 16 1 0 -5.268090 -2.957920 0.251933 17 1 0 -1.621381 -3.185700 -0.258520 18 1 0 -0.284103 -1.076378 -0.569996 19 6 0 -0.926206 2.185881 0.839363 20 6 0 0.371716 2.929435 0.509821 21 8 0 0.150216 4.091529 -0.280822 22 1 0 -0.466960 4.666269 0.198964 23 1 0 0.954856 3.174973 1.410822 24 1 0 -0.771316 1.487568 1.670430 25 1 0 -1.761824 2.839269 1.096997 26 1 0 -1.772081 2.002903 -1.160050 27 1 0 1.633971 2.447767 -1.192216 28 1 0 1.572148 0.500874 1.177999 29 1 0 2.878991 1.661427 0.817365 30 8 0 2.070500 -1.942290 0.673428 31 1 0 2.311110 -2.792795 1.076446 32 8 0 4.292025 -0.899646 1.186424 33 1 0 5.221451 -0.939141 0.904530 34 8 0 4.001168 -2.012779 -1.150130 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4115390 0.2018762 0.1437935 Standard basis: 6-31G(d) (6D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 332 symmetry adapted basis functions of A symmetry. 332 basis functions, 640 primitive gaussians, 332 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1848.5266573900 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 332 RedAO= T EigKep= 1.16D-03 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-13362/484748/Gau-9705.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000030 0.000018 -0.000011 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) = -1383.63509809 A.U. after 6 cycles NFock= 6 Conv=0.93D-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 -0.000005019 -0.000000358 0.000003425 2 8 0.000002656 0.000004285 -0.000002576 3 6 -0.000003490 -0.000000818 0.000003980 4 6 0.000011245 0.000005018 -0.000002971 5 8 -0.000000131 -0.000005090 -0.000001178 6 6 -0.000000644 0.000005421 0.000001329 7 7 0.000000962 -0.000000291 -0.000002896 8 6 0.000001113 0.000001851 0.000005054 9 6 -0.000000495 -0.000004485 -0.000002577 10 6 0.000000266 0.000013383 0.000010866 11 7 -0.000001414 -0.000004096 -0.000003532 12 6 -0.000000051 0.000003640 0.000003845 13 8 0.000000329 -0.000002064 -0.000002193 14 7 0.000001818 -0.000009369 -0.000004956 15 1 -0.000003224 -0.000000056 0.000001057 16 1 -0.000000493 0.000000597 0.000001132 17 1 -0.000001095 0.000000283 0.000000483 18 1 -0.000001068 0.000002984 -0.000002541 19 6 -0.000001031 -0.000000029 0.000003894 20 6 0.000001260 -0.000005100 -0.000003535 21 8 -0.000001545 0.000002506 0.000002917 22 1 0.000001012 -0.000000594 -0.000000237 23 1 -0.000000438 -0.000000213 0.000001697 24 1 -0.000000008 -0.000000468 -0.000002885 25 1 0.000000464 0.000000065 -0.000002099 26 1 -0.000000553 -0.000001065 -0.000000989 27 1 -0.000000164 0.000000407 -0.000002205 28 1 -0.000002633 -0.000002065 -0.000001522 29 1 0.000000905 -0.000001254 -0.000001132 30 8 0.000002309 -0.000002715 0.000001848 31 1 -0.000001496 0.000001260 -0.000000408 32 8 0.000000600 0.000001706 -0.000000467 33 1 0.000000791 -0.000000101 -0.000000537 34 8 -0.000000737 -0.000003175 -0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013383 RMS 0.000003205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009881 RMS 0.000001996 Search for a local minimum. Step number 60 out of a maximum of 192 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 29 30 31 33 34 35 36 37 38 39 32 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 DE= -2.22D-08 DEPred=-1.73D-08 R= 1.28D+00 Trust test= 1.28D+00 RLast= 2.41D-03 DXMaxT set to 1.68D-01 ITU= 0 0 0 0 1 1 1 1 1 -1 -1 1 1 1 1 0 -1 1 -1 0 ITU= -1 -1 0 0 -1 1 1 -1 1 -1 1 1 1 1 -1 1 -1 1 1 -1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00053 0.00128 0.00315 0.00327 0.00372 Eigenvalues --- 0.00437 0.00615 0.00646 0.00729 0.01218 Eigenvalues --- 0.01520 0.01744 0.01933 0.02028 0.02218 Eigenvalues --- 0.02302 0.02549 0.02977 0.03061 0.03635 Eigenvalues --- 0.04452 0.05357 0.05412 0.05686 0.05875 Eigenvalues --- 0.06077 0.06252 0.06380 0.06823 0.06972 Eigenvalues --- 0.07506 0.07866 0.08309 0.09266 0.11333 Eigenvalues --- 0.12415 0.13361 0.13526 0.13943 0.14530 Eigenvalues --- 0.15214 0.15498 0.15939 0.16005 0.16057 Eigenvalues --- 0.16126 0.16302 0.16578 0.17698 0.18652 Eigenvalues --- 0.19320 0.21504 0.22239 0.22359 0.22753 Eigenvalues --- 0.24021 0.24643 0.25123 0.25234 0.25459 Eigenvalues --- 0.27979 0.29205 0.30147 0.30889 0.32117 Eigenvalues --- 0.34071 0.34091 0.34140 0.34245 0.34338 Eigenvalues --- 0.34401 0.34599 0.34999 0.35793 0.36444 Eigenvalues --- 0.37067 0.39327 0.41371 0.41909 0.43442 Eigenvalues --- 0.43532 0.45185 0.45457 0.45523 0.46267 Eigenvalues --- 0.46983 0.47545 0.48757 0.50148 0.51369 Eigenvalues --- 0.52352 0.53010 0.57064 0.63353 0.75383 Eigenvalues --- 0.89786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-3.24480815D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.19207 -0.18331 0.02532 -0.00017 -0.04929 RFO-DIIS coefs: -0.00810 0.02348 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00013867 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01467 -0.00000 0.00000 -0.00000 0.00000 3.01468 R2 3.05920 0.00000 0.00001 -0.00000 0.00000 3.05920 R3 3.07567 0.00000 -0.00001 0.00002 0.00000 3.07567 R4 2.78385 0.00000 -0.00000 0.00000 0.00000 2.78385 R5 2.72636 -0.00000 -0.00000 0.00000 -0.00000 2.72636 R6 2.87754 -0.00001 0.00000 -0.00001 -0.00001 2.87753 R7 2.06851 0.00000 -0.00000 -0.00000 -0.00000 2.06851 R8 2.07061 -0.00000 0.00000 -0.00000 -0.00000 2.07061 R9 2.71163 0.00000 0.00001 0.00000 0.00001 2.71164 R10 2.90834 -0.00000 -0.00002 0.00001 -0.00001 2.90834 R11 2.06838 -0.00000 0.00000 -0.00000 -0.00000 2.06838 R12 2.68108 -0.00000 0.00001 -0.00001 -0.00000 2.68108 R13 2.78321 -0.00000 0.00001 -0.00001 0.00001 2.78321 R14 2.90045 -0.00000 0.00001 -0.00001 0.00000 2.90045 R15 2.06643 -0.00000 -0.00000 0.00000 -0.00000 2.06643 R16 2.56475 -0.00000 -0.00000 -0.00000 -0.00000 2.56475 R17 2.71349 0.00000 -0.00000 0.00000 0.00000 2.71349 R18 2.57431 0.00000 -0.00001 0.00001 0.00000 2.57431 R19 2.04568 0.00000 -0.00002 0.00002 0.00000 2.04568 R20 2.70631 -0.00000 -0.00000 0.00000 0.00000 2.70631 R21 2.04701 0.00000 -0.00000 0.00000 -0.00000 2.04700 R22 2.49725 -0.00000 0.00000 -0.00001 -0.00001 2.49724 R23 2.58474 0.00001 -0.00000 0.00002 0.00002 2.58475 R24 2.58050 0.00000 0.00000 0.00000 0.00000 2.58050 R25 2.31901 -0.00000 0.00000 -0.00001 -0.00000 2.31901 R26 1.90709 0.00000 0.00000 0.00000 0.00000 1.90709 R27 1.91119 0.00000 0.00000 -0.00000 0.00000 1.91119 R28 2.89447 -0.00000 -0.00000 -0.00001 -0.00001 2.89446 R29 2.07208 0.00000 -0.00000 0.00001 0.00000 2.07208 R30 2.06279 -0.00000 0.00000 -0.00001 -0.00000 2.06278 R31 2.68889 0.00000 -0.00001 0.00002 0.00001 2.68890 R32 2.08054 -0.00000 0.00000 -0.00001 -0.00000 2.08054 R33 1.83355 0.00000 -0.00000 0.00000 -0.00000 1.83355 R34 1.83574 -0.00000 0.00000 -0.00000 0.00000 1.83574 R35 1.83688 -0.00000 0.00000 -0.00000 0.00000 1.83688 A1 1.75519 -0.00000 -0.00000 0.00001 0.00000 1.75519 A2 1.85697 -0.00000 -0.00001 0.00000 -0.00001 1.85697 A3 1.99600 0.00000 0.00000 0.00000 0.00000 1.99601 A4 1.76477 -0.00000 0.00002 -0.00003 -0.00001 1.76476 A5 2.06609 -0.00000 -0.00001 -0.00001 -0.00002 2.06607 A6 1.99277 0.00000 -0.00000 0.00002 0.00002 1.99279 A7 2.13317 -0.00000 0.00002 -0.00000 0.00001 2.13318 A8 1.88283 -0.00001 -0.00003 -0.00001 -0.00004 1.88279 A9 1.91830 -0.00000 0.00002 -0.00004 -0.00001 1.91828 A10 1.89599 0.00000 0.00000 0.00001 0.00001 1.89600 A11 1.93448 0.00000 -0.00001 0.00000 -0.00001 1.93447 A12 1.92719 0.00000 0.00003 0.00001 0.00004 1.92723 A13 1.90463 -0.00000 -0.00001 0.00001 0.00001 1.90464 A14 1.92162 -0.00001 0.00001 -0.00004 -0.00002 1.92159 A15 1.96509 0.00001 -0.00003 0.00009 0.00005 1.96515 A16 1.91218 -0.00000 0.00003 -0.00004 -0.00001 1.91217 A17 1.85661 -0.00000 -0.00001 -0.00000 -0.00001 1.85660 A18 1.88523 0.00000 0.00001 -0.00001 -0.00001 1.88522 A19 1.92091 -0.00000 -0.00000 0.00000 -0.00000 1.92091 A20 1.93668 -0.00000 0.00002 -0.00001 0.00000 1.93668 A21 1.90292 -0.00000 0.00002 -0.00001 0.00001 1.90292 A22 1.84871 0.00000 -0.00000 0.00001 0.00001 1.84872 A23 1.92689 -0.00000 -0.00001 0.00000 -0.00000 1.92689 A24 1.98934 -0.00000 -0.00002 -0.00000 -0.00002 1.98932 A25 1.86164 0.00000 0.00001 -0.00002 -0.00001 1.86163 A26 1.93482 0.00000 0.00000 0.00002 0.00002 1.93484 A27 2.14106 -0.00000 0.00001 -0.00001 0.00000 2.14106 A28 2.01733 0.00000 0.00000 -0.00000 -0.00000 2.01733 A29 2.12461 0.00000 -0.00001 0.00001 -0.00000 2.12461 A30 2.10182 -0.00000 0.00001 -0.00001 0.00000 2.10182 A31 2.02687 0.00000 0.00000 0.00001 0.00001 2.02688 A32 2.15448 -0.00000 -0.00001 0.00000 -0.00001 2.15447 A33 2.03551 -0.00000 0.00000 -0.00000 -0.00000 2.03550 A34 2.11179 0.00000 -0.00001 0.00001 -0.00000 2.11179 A35 2.13585 0.00000 0.00001 -0.00000 0.00001 2.13585 A36 2.15769 0.00000 -0.00001 0.00001 0.00001 2.15769 A37 2.08643 -0.00000 0.00000 -0.00001 -0.00001 2.08642 A38 2.03873 -0.00000 0.00001 -0.00001 0.00000 2.03873 A39 2.09885 -0.00000 0.00001 -0.00001 -0.00000 2.09885 A40 2.04736 -0.00000 0.00000 -0.00000 0.00000 2.04736 A41 2.05468 0.00000 0.00000 0.00000 0.00000 2.05468 A42 2.18115 -0.00000 -0.00000 -0.00000 -0.00001 2.18115 A43 2.08129 -0.00000 -0.00001 -0.00001 -0.00002 2.08127 A44 2.01727 -0.00000 0.00000 -0.00002 -0.00002 2.01726 A45 2.03704 0.00000 -0.00001 -0.00000 -0.00001 2.03703 A46 1.78356 0.00000 0.00002 -0.00001 0.00001 1.78357 A47 1.91648 -0.00000 -0.00000 -0.00001 -0.00001 1.91647 A48 1.95279 -0.00000 0.00000 0.00001 0.00001 1.95280 A49 1.93107 -0.00000 -0.00002 0.00001 -0.00001 1.93106 A50 1.99203 0.00000 0.00000 0.00000 0.00000 1.99203 A51 1.88647 0.00000 0.00000 -0.00000 -0.00000 1.88647 A52 1.78340 -0.00000 0.00000 -0.00001 -0.00000 1.78339 A53 1.85823 -0.00000 -0.00002 0.00000 -0.00001 1.85822 A54 1.95444 0.00000 -0.00000 0.00001 0.00001 1.95445 A55 1.96504 0.00000 -0.00000 0.00000 0.00000 1.96504 A56 1.96169 -0.00000 0.00000 0.00000 0.00000 1.96169 A57 1.93375 -0.00000 0.00001 -0.00001 -0.00000 1.93375 A58 1.88392 -0.00000 -0.00001 0.00001 -0.00000 1.88391 A59 1.94950 -0.00000 0.00004 -0.00006 -0.00002 1.94948 A60 1.90765 0.00000 0.00003 -0.00000 0.00003 1.90768 D1 1.00651 -0.00000 -0.00005 -0.00014 -0.00019 1.00632 D2 -0.82655 -0.00000 -0.00007 -0.00011 -0.00018 -0.82674 D3 -3.04323 -0.00001 -0.00006 -0.00015 -0.00021 -3.04344 D4 -3.08673 0.00000 -0.00010 0.00001 -0.00008 -3.08681 D5 -1.18039 -0.00000 -0.00010 0.00001 -0.00009 -1.18048 D6 1.00977 0.00000 -0.00009 0.00001 -0.00008 1.00969 D7 -1.84758 -0.00000 0.00014 0.00000 0.00014 -1.84744 D8 2.60947 0.00000 0.00013 0.00001 0.00014 2.60961 D9 0.37103 0.00000 0.00013 0.00003 0.00016 0.37118 D10 -2.75197 0.00000 -0.00001 0.00003 0.00002 -2.75195 D11 -0.64091 -0.00000 -0.00003 0.00001 -0.00002 -0.64094 D12 1.44185 0.00000 -0.00003 0.00001 -0.00002 1.44184 D13 1.04213 -0.00000 0.00015 -0.00006 0.00010 1.04223 D14 3.11068 -0.00000 0.00013 -0.00003 0.00010 3.11078 D15 -1.02878 0.00000 0.00012 0.00000 0.00013 -1.02865 D16 -1.05879 0.00000 0.00015 -0.00001 0.00014 -1.05865 D17 1.00975 0.00000 0.00013 0.00001 0.00014 1.00990 D18 -3.12970 0.00000 0.00012 0.00005 0.00017 -3.12953 D19 3.11165 -0.00000 0.00015 -0.00004 0.00011 3.11177 D20 -1.10299 -0.00000 0.00013 -0.00002 0.00012 -1.10287 D21 1.04074 0.00000 0.00012 0.00002 0.00014 1.04088 D22 2.02277 0.00001 -0.00014 0.00006 -0.00008 2.02269 D23 -0.11125 -0.00000 -0.00011 -0.00002 -0.00012 -0.11137 D24 -2.17304 0.00000 -0.00010 -0.00001 -0.00011 -2.17315 D25 -1.65610 0.00000 0.00006 0.00003 0.00009 -1.65601 D26 2.56294 0.00000 0.00007 0.00002 0.00009 2.56303 D27 0.44695 0.00000 0.00007 0.00003 0.00009 0.44705 D28 0.45016 0.00000 0.00005 0.00003 0.00008 0.45024 D29 -1.61399 -0.00000 0.00006 0.00003 0.00009 -1.61390 D30 2.55321 -0.00000 0.00006 0.00003 0.00009 2.55330 D31 2.48825 0.00000 0.00005 0.00001 0.00006 2.48832 D32 0.42411 0.00000 0.00006 0.00001 0.00007 0.42417 D33 -1.69188 0.00000 0.00006 0.00001 0.00007 -1.69181 D34 -2.42704 0.00000 0.00013 0.00000 0.00014 -2.42690 D35 -0.27928 0.00000 0.00011 0.00000 0.00012 -0.27917 D36 1.81643 0.00000 0.00011 0.00003 0.00014 1.81657 D37 0.19300 -0.00000 -0.00002 -0.00004 -0.00006 0.19295 D38 -2.92775 -0.00000 -0.00004 -0.00000 -0.00004 -2.92779 D39 -1.86827 -0.00000 -0.00001 -0.00004 -0.00005 -1.86832 D40 1.29417 -0.00000 -0.00003 -0.00001 -0.00004 1.29413 D41 2.27379 -0.00000 -0.00001 -0.00005 -0.00006 2.27373 D42 -0.84695 -0.00000 -0.00003 -0.00001 -0.00005 -0.84700 D43 0.55066 -0.00000 -0.00007 0.00002 -0.00006 0.55060 D44 -1.49942 0.00000 -0.00006 0.00001 -0.00004 -1.49946 D45 2.68904 0.00000 -0.00006 0.00002 -0.00004 2.68900 D46 2.64275 -0.00000 -0.00007 0.00001 -0.00006 2.64269 D47 0.59267 -0.00000 -0.00005 0.00001 -0.00005 0.59262 D48 -1.50205 -0.00000 -0.00005 0.00001 -0.00004 -1.50210 D49 -1.53986 -0.00000 -0.00006 -0.00000 -0.00007 -1.53993 D50 2.69324 -0.00000 -0.00005 -0.00001 -0.00005 2.69319 D51 0.59852 -0.00000 -0.00005 -0.00000 -0.00005 0.59846 D52 -3.11525 0.00000 -0.00002 0.00004 0.00002 -3.11522 D53 0.01987 0.00000 -0.00007 0.00008 0.00001 0.01988 D54 0.00424 0.00000 -0.00000 0.00001 0.00000 0.00425 D55 3.13936 0.00000 -0.00005 0.00004 -0.00001 3.13935 D56 3.09145 0.00000 0.00004 -0.00003 0.00000 3.09146 D57 -0.04910 -0.00000 0.00005 -0.00005 0.00000 -0.04910 D58 -0.02951 0.00000 0.00002 0.00000 0.00002 -0.02949 D59 3.11312 -0.00000 0.00003 -0.00002 0.00002 3.11314 D60 0.01661 -0.00000 -0.00002 -0.00000 -0.00002 0.01658 D61 -3.13470 -0.00000 -0.00001 0.00000 -0.00001 -3.13471 D62 -3.11802 -0.00000 0.00003 -0.00004 -0.00001 -3.11803 D63 0.01385 -0.00000 0.00004 -0.00004 0.00000 0.01386 D64 -0.01332 0.00000 0.00002 -0.00000 0.00002 -0.01330 D65 -3.12594 0.00000 0.00001 0.00002 0.00002 -3.12592 D66 3.13814 -0.00000 0.00001 -0.00001 0.00000 3.13814 D67 0.02552 0.00000 -0.00000 0.00001 0.00001 0.02552 D68 -0.01248 0.00000 -0.00000 0.00001 0.00001 -0.01247 D69 3.10088 0.00000 0.00001 -0.00001 0.00000 3.10088 D70 -0.37462 -0.00000 0.00001 -0.00010 -0.00009 -0.37470 D71 -2.94141 -0.00000 0.00004 -0.00004 0.00000 -2.94141 D72 2.79400 -0.00000 0.00000 -0.00008 -0.00008 2.79392 D73 0.22721 0.00000 0.00003 -0.00002 0.00001 0.22722 D74 0.03276 -0.00000 -0.00002 -0.00001 -0.00003 0.03273 D75 -3.10996 0.00000 -0.00003 0.00001 -0.00002 -3.10999 D76 -0.59429 0.00000 0.00001 -0.00002 -0.00002 -0.59431 D77 1.39231 -0.00000 -0.00001 -0.00002 -0.00003 1.39227 D78 -2.69230 -0.00000 0.00000 -0.00003 -0.00003 -2.69232 D79 1.44532 -0.00000 -0.00000 -0.00003 -0.00003 1.44528 D80 -2.85127 -0.00000 -0.00002 -0.00003 -0.00005 -2.85132 D81 -0.65269 -0.00000 -0.00000 -0.00004 -0.00004 -0.65273 D82 -2.70574 -0.00000 -0.00001 -0.00002 -0.00004 -2.70578 D83 -0.71914 -0.00000 -0.00003 -0.00002 -0.00005 -0.71919 D84 1.47944 -0.00000 -0.00001 -0.00003 -0.00005 1.47939 D85 2.93834 -0.00000 0.00007 -0.00005 0.00002 2.93836 D86 0.99789 -0.00000 0.00008 -0.00004 0.00003 0.99792 D87 -1.21569 -0.00000 0.00006 -0.00004 0.00002 -1.21567 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000577 0.001800 YES RMS Displacement 0.000139 0.001200 YES Predicted change in Energy=-3.580320D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5953 -DE/DX = 0.0 ! ! R2 R(1,30) 1.6189 -DE/DX = 0.0 ! ! R3 R(1,32) 1.6276 -DE/DX = 0.0 ! ! R4 R(1,34) 1.4731 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4427 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5227 -DE/DX = 0.0 ! ! R7 R(3,28) 1.0946 -DE/DX = 0.0 ! ! R8 R(3,29) 1.0957 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4349 -DE/DX = 0.0 ! ! R10 R(4,20) 1.539 -DE/DX = 0.0 ! ! R11 R(4,27) 1.0945 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4188 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4728 -DE/DX = 0.0 ! ! R14 R(6,19) 1.5349 -DE/DX = 0.0 ! ! R15 R(6,26) 1.0935 -DE/DX = 0.0 ! ! R16 R(7,8) 1.3572 -DE/DX = 0.0 ! ! R17 R(7,12) 1.4359 -DE/DX = 0.0 ! ! R18 R(8,9) 1.3623 -DE/DX = 0.0 ! ! R19 R(8,18) 1.0825 -DE/DX = 0.0 ! ! R20 R(9,10) 1.4321 -DE/DX = 0.0 ! ! R21 R(9,17) 1.0832 -DE/DX = 0.0 ! ! R22 R(10,11) 1.3215 -DE/DX = 0.0 ! ! R23 R(10,14) 1.3678 -DE/DX = 0.0 ! ! R24 R(11,12) 1.3655 -DE/DX = 0.0 ! ! R25 R(12,13) 1.2272 -DE/DX = 0.0 ! ! R26 R(14,15) 1.0092 -DE/DX = 0.0 ! ! R27 R(14,16) 1.0114 -DE/DX = 0.0 ! ! R28 R(19,20) 1.5317 -DE/DX = 0.0 ! ! R29 R(19,24) 1.0965 -DE/DX = 0.0 ! ! R30 R(19,25) 1.0916 -DE/DX = 0.0 ! ! R31 R(20,21) 1.4229 -DE/DX = 0.0 ! ! R32 R(20,23) 1.101 -DE/DX = 0.0 ! ! R33 R(21,22) 0.9703 -DE/DX = 0.0 ! ! R34 R(30,31) 0.9714 -DE/DX = 0.0 ! ! R35 R(32,33) 0.972 -DE/DX = 0.0 ! ! A1 A(2,1,30) 100.5647 -DE/DX = 0.0 ! ! A2 A(2,1,32) 106.3968 -DE/DX = 0.0 ! ! A3 A(2,1,34) 114.3625 -DE/DX = 0.0 ! ! A4 A(30,1,32) 101.1137 -DE/DX = 0.0 ! ! A5 A(30,1,34) 118.3781 -DE/DX = 0.0 ! ! A6 A(32,1,34) 114.1774 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2218 -DE/DX = 0.0 ! ! A8 A(2,3,4) 107.8783 -DE/DX = 0.0 ! ! A9 A(2,3,28) 109.9103 -DE/DX = 0.0 ! ! A10 A(2,3,29) 108.6323 -DE/DX = 0.0 ! ! A11 A(4,3,28) 110.8373 -DE/DX = 0.0 ! ! A12 A(4,3,29) 110.4197 -DE/DX = 0.0 ! ! A13 A(28,3,29) 109.1274 -DE/DX = 0.0 ! ! A14 A(3,4,5) 110.1005 -DE/DX = 0.0 ! ! A15 A(3,4,20) 112.5916 -DE/DX = 0.0 ! ! A16 A(3,4,27) 109.5601 -DE/DX = 0.0 ! ! A17 A(5,4,20) 106.376 -DE/DX = 0.0 ! ! A18 A(5,4,27) 108.0155 -DE/DX = 0.0 ! ! A19 A(20,4,27) 110.0599 -DE/DX = 0.0 ! ! A20 A(4,5,6) 110.9636 -DE/DX = 0.0 ! ! A21 A(5,6,7) 109.0292 -DE/DX = 0.0 ! ! A22 A(5,6,19) 105.9233 -DE/DX = 0.0 ! ! A23 A(5,6,26) 110.4027 -DE/DX = 0.0 ! ! A24 A(7,6,19) 113.9809 -DE/DX = 0.0 ! ! A25 A(7,6,26) 106.6641 -DE/DX = 0.0 ! ! A26 A(19,6,26) 110.8569 -DE/DX = 0.0 ! ! A27 A(6,7,8) 122.6736 -DE/DX = 0.0 ! ! A28 A(6,7,12) 115.5843 -DE/DX = 0.0 ! ! A29 A(8,7,12) 121.731 -DE/DX = 0.0 ! ! A30 A(7,8,9) 120.4253 -DE/DX = 0.0 ! ! A31 A(7,8,18) 116.1311 -DE/DX = 0.0 ! ! A32 A(9,8,18) 123.4425 -DE/DX = 0.0 ! ! A33 A(8,9,10) 116.6259 -DE/DX = 0.0 ! ! A34 A(8,9,17) 120.9968 -DE/DX = 0.0 ! ! A35 A(10,9,17) 122.3749 -DE/DX = 0.0 ! ! A36 A(9,10,11) 123.6265 -DE/DX = 0.0 ! ! A37 A(9,10,14) 119.5435 -DE/DX = 0.0 ! ! A38 A(11,10,14) 116.8105 -DE/DX = 0.0 ! ! A39 A(10,11,12) 120.2555 -DE/DX = 0.0 ! ! A40 A(7,12,11) 117.3049 -DE/DX = 0.0 ! ! A41 A(7,12,13) 117.7242 -DE/DX = 0.0 ! ! A42 A(11,12,13) 124.9709 -DE/DX = 0.0 ! ! A43 A(10,14,15) 119.2491 -DE/DX = 0.0 ! ! A44 A(10,14,16) 115.5812 -DE/DX = 0.0 ! ! A45 A(15,14,16) 116.7138 -DE/DX = 0.0 ! ! A46 A(6,19,20) 102.1907 -DE/DX = 0.0 ! ! A47 A(6,19,24) 109.8063 -DE/DX = 0.0 ! ! A48 A(6,19,25) 111.8865 -DE/DX = 0.0 ! ! A49 A(20,19,24) 110.6421 -DE/DX = 0.0 ! ! A50 A(20,19,25) 114.1348 -DE/DX = 0.0 ! ! A51 A(24,19,25) 108.0866 -DE/DX = 0.0 ! ! A52 A(4,20,19) 102.1811 -DE/DX = 0.0 ! ! A53 A(4,20,21) 106.4688 -DE/DX = 0.0 ! ! A54 A(4,20,23) 111.9813 -DE/DX = 0.0 ! ! A55 A(19,20,21) 112.5884 -DE/DX = 0.0 ! ! A56 A(19,20,23) 112.3965 -DE/DX = 0.0 ! ! A57 A(21,20,23) 110.7959 -DE/DX = 0.0 ! ! A58 A(20,21,22) 107.9405 -DE/DX = 0.0 ! ! A59 A(1,30,31) 111.6979 -DE/DX = 0.0 ! ! A60 A(1,32,33) 109.3003 -DE/DX = 0.0 ! ! D1 D(30,1,2,3) 57.669 -DE/DX = 0.0 ! ! D2 D(32,1,2,3) -47.358 -DE/DX = 0.0 ! ! D3 D(34,1,2,3) -174.3645 -DE/DX = 0.0 ! ! D4 D(2,1,30,31) -176.8565 -DE/DX = 0.0 ! ! D5 D(32,1,30,31) -67.6314 -DE/DX = 0.0 ! ! D6 D(34,1,30,31) 57.8555 -DE/DX = 0.0 ! ! D7 D(2,1,32,33) -105.8587 -DE/DX = 0.0 ! ! D8 D(30,1,32,33) 149.5114 -DE/DX = 0.0 ! ! D9 D(34,1,32,33) 21.2583 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -157.6763 -DE/DX = 0.0 ! ! D11 D(1,2,3,28) -36.7216 -DE/DX = 0.0 ! ! D12 D(1,2,3,29) 82.6122 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 59.7099 -DE/DX = 0.0 ! ! D14 D(2,3,4,20) 178.2287 -DE/DX = 0.0 ! ! D15 D(2,3,4,27) -58.9447 -DE/DX = 0.0 ! ! D16 D(28,3,4,5) -60.6642 -DE/DX = 0.0 ! ! D17 D(28,3,4,20) 57.8547 -DE/DX = 0.0 ! ! D18 D(28,3,4,27) -179.3188 -DE/DX = 0.0 ! ! D19 D(29,3,4,5) 178.2845 -DE/DX = 0.0 ! ! D20 D(29,3,4,20) -63.1966 -DE/DX = 0.0 ! ! D21 D(29,3,4,27) 59.63 -DE/DX = 0.0 ! ! D22 D(3,4,5,6) 115.8963 -DE/DX = 0.0 ! ! D23 D(20,4,5,6) -6.374 -DE/DX = 0.0 ! ! D24 D(27,4,5,6) -124.5061 -DE/DX = 0.0 ! ! D25 D(3,4,20,19) -94.8877 -DE/DX = 0.0 ! ! D26 D(3,4,20,21) 146.8454 -DE/DX = 0.0 ! ! D27 D(3,4,20,23) 25.6084 -DE/DX = 0.0 ! ! D28 D(5,4,20,19) 25.7922 -DE/DX = 0.0 ! ! D29 D(5,4,20,21) -92.4747 -DE/DX = 0.0 ! ! D30 D(5,4,20,23) 146.2883 -DE/DX = 0.0 ! ! D31 D(27,4,20,19) 142.5664 -DE/DX = 0.0 ! ! D32 D(27,4,20,21) 24.2994 -DE/DX = 0.0 ! ! D33 D(27,4,20,23) -96.9375 -DE/DX = 0.0 ! ! D34 D(4,5,6,7) -139.0591 -DE/DX = 0.0 ! ! D35 D(4,5,6,19) -16.0017 -DE/DX = 0.0 ! ! D36 D(4,5,6,26) 104.0736 -DE/DX = 0.0 ! ! D37 D(5,6,7,8) 11.0582 -DE/DX = 0.0 ! ! D38 D(5,6,7,12) -167.7475 -DE/DX = 0.0 ! ! D39 D(19,6,7,8) -107.044 -DE/DX = 0.0 ! ! D40 D(19,6,7,12) 74.1502 -DE/DX = 0.0 ! ! D41 D(26,6,7,8) 130.2788 -DE/DX = 0.0 ! ! D42 D(26,6,7,12) -48.5269 -DE/DX = 0.0 ! ! D43 D(5,6,19,20) 31.5506 -DE/DX = 0.0 ! ! D44 D(5,6,19,24) -85.9103 -DE/DX = 0.0 ! ! D45 D(5,6,19,25) 154.0709 -DE/DX = 0.0 ! ! D46 D(7,6,19,20) 151.4184 -DE/DX = 0.0 ! ! D47 D(7,6,19,24) 33.9574 -DE/DX = 0.0 ! ! D48 D(7,6,19,25) -86.0613 -DE/DX = 0.0 ! ! D49 D(26,6,19,20) -88.2277 -DE/DX = 0.0 ! ! D50 D(26,6,19,24) 154.3114 -DE/DX = 0.0 ! ! D51 D(26,6,19,25) 34.2926 -DE/DX = 0.0 ! ! D52 D(6,7,8,9) -178.4904 -DE/DX = 0.0 ! ! D53 D(6,7,8,18) 1.1386 -DE/DX = 0.0 ! ! D54 D(12,7,8,9) 0.2431 -DE/DX = 0.0 ! ! D55 D(12,7,8,18) 179.8721 -DE/DX = 0.0 ! ! D56 D(6,7,12,11) 177.1271 -DE/DX = 0.0 ! ! D57 D(6,7,12,13) -2.8131 -DE/DX = 0.0 ! ! D58 D(8,7,12,11) -1.6909 -DE/DX = 0.0 ! ! D59 D(8,7,12,13) 178.3688 -DE/DX = 0.0 ! ! D60 D(7,8,9,10) 0.9514 -DE/DX = 0.0 ! ! D61 D(7,8,9,17) -179.6053 -DE/DX = 0.0 ! ! D62 D(18,8,9,10) -178.6495 -DE/DX = 0.0 ! ! D63 D(18,8,9,17) 0.7938 -DE/DX = 0.0 ! ! D64 D(8,9,10,11) -0.763 -DE/DX = 0.0 ! ! D65 D(8,9,10,14) -179.1031 -DE/DX = 0.0 ! ! D66 D(17,9,10,11) 179.802 -DE/DX = 0.0 ! ! D67 D(17,9,10,14) 1.4619 -DE/DX = 0.0 ! ! D68 D(9,10,11,12) -0.7148 -DE/DX = 0.0 ! ! D69 D(14,10,11,12) 177.6672 -DE/DX = 0.0 ! ! D70 D(9,10,14,15) -21.464 -DE/DX = 0.0 ! ! D71 D(9,10,14,16) -168.5305 -DE/DX = 0.0 ! ! D72 D(11,10,14,15) 160.0846 -DE/DX = 0.0 ! ! D73 D(11,10,14,16) 13.018 -DE/DX = 0.0 ! ! D74 D(10,11,12,7) 1.8768 -DE/DX = 0.0 ! ! D75 D(10,11,12,13) -178.1878 -DE/DX = 0.0 ! ! D76 D(6,19,20,4) -34.0503 -DE/DX = 0.0 ! ! D77 D(6,19,20,21) 79.7733 -DE/DX = 0.0 ! ! D78 D(6,19,20,23) -154.2572 -DE/DX = 0.0 ! ! D79 D(24,19,20,4) 82.8105 -DE/DX = 0.0 ! ! D80 D(24,19,20,21) -163.3659 -DE/DX = 0.0 ! ! D81 D(24,19,20,23) -37.3964 -DE/DX = 0.0 ! ! D82 D(25,19,20,4) -155.0275 -DE/DX = 0.0 ! ! D83 D(25,19,20,21) -41.2038 -DE/DX = 0.0 ! ! D84 D(25,19,20,23) 84.7657 -DE/DX = 0.0 ! ! D85 D(4,20,21,22) 168.3547 -DE/DX = 0.0 ! ! D86 D(19,20,21,22) 57.1749 -DE/DX = 0.0 ! ! D87 D(23,20,21,22) -69.6541 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.134126 0.055853 -0.021152 2 8 0 0.145539 0.322429 1.551673 3 6 0 1.365863 0.333541 2.321185 4 6 0 1.004883 0.055298 3.774103 5 8 0 0.360085 -1.221694 3.886184 6 6 0 1.140618 -2.118212 4.660733 7 7 0 1.103468 -3.451018 4.035102 8 6 0 0.599465 -3.663573 2.793000 9 6 0 0.559757 -4.921023 2.270492 10 6 0 1.051063 -5.977752 3.102903 11 7 0 1.540657 -5.786783 4.315403 12 6 0 1.613692 -4.527061 4.837388 13 8 0 2.080176 -4.247494 5.937466 14 7 0 1.056085 -7.261421 2.630674 15 1 0 0.440090 -7.509712 1.870829 16 1 0 1.241510 -7.979112 3.318700 17 1 0 0.165338 -5.100383 1.277694 18 1 0 0.237587 -2.788129 2.269071 19 6 0 2.544236 -1.501290 4.731660 20 6 0 2.240438 -0.000609 4.690014 21 8 0 1.829477 0.509095 5.953324 22 1 0 2.529531 0.314280 6.596285 23 1 0 3.079795 0.586253 4.286011 24 1 0 3.127164 -1.802198 3.853051 25 1 0 3.085320 -1.822553 5.623605 26 1 0 0.713195 -2.229360 5.661089 27 1 0 0.307157 0.819321 4.131121 28 1 0 2.054665 -0.426355 1.938716 29 1 0 1.831254 1.320864 2.225234 30 8 0 0.849525 -1.395100 -0.081474 31 1 0 0.971577 -1.697591 -0.996504 32 8 0 1.294286 1.004312 -0.656332 33 1 0 0.880337 1.753930 -1.116305 34 8 0 -1.186753 0.212108 -0.654419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.595296 0.000000 3 C 2.660983 1.442728 0.000000 4 C 3.893864 2.397714 1.522727 0.000000 5 O 4.117093 2.807185 2.424782 1.434934 0.000000 6 C 5.259242 4.075926 3.396368 2.351314 1.418768 7 N 5.448941 4.617787 4.162842 3.517398 2.354715 8 C 4.687230 4.199424 4.097182 3.867419 2.686099 9 C 5.495642 5.308679 5.316279 5.217543 4.041703 10 C 6.856011 6.551227 6.367308 6.070447 4.869401 11 N 7.410832 6.848871 6.439396 5.891516 4.734767 12 C 6.840878 6.038953 5.478882 4.743335 3.660843 13 O 7.603356 6.622854 5.879933 4.934613 4.040042 14 N 7.837390 7.714150 7.607575 7.405702 6.207980 15 H 7.804549 7.844173 7.910531 7.821177 6.603577 16 H 8.771635 8.557986 8.373214 8.050784 6.838249 17 H 5.317400 5.429765 5.661949 5.789468 4.678288 18 H 3.652951 3.193541 3.319721 3.307407 2.254724 19 C 5.551805 4.380869 3.250470 2.389453 2.358711 20 C 5.160893 3.787102 2.547133 1.539030 2.381789 21 O 6.226878 4.716463 3.665814 2.373792 3.070474 22 H 7.042387 5.579569 4.430685 3.218125 3.796098 23 H 5.244992 4.019461 2.619535 2.202095 3.290191 24 H 5.236418 4.324404 3.163886 2.821453 2.827510 25 H 6.640876 5.461126 4.302470 3.357856 3.287335 26 H 6.151860 4.870438 4.260211 2.977492 2.071320 27 H 4.225422 2.631839 2.152373 1.094539 2.056341 28 H 2.786050 2.086921 1.094611 2.168565 2.701258 29 H 3.086542 2.071761 1.095719 2.164149 3.374566 30 O 1.618857 2.472381 3.004593 4.122289 4.001491 31 H 2.174213 3.355000 3.909990 5.082560 4.943788 32 O 1.627574 2.580672 3.052976 4.540169 5.144150 33 H 2.153986 3.115642 3.750944 5.178509 5.843791 34 O 1.473148 2.579537 3.922348 4.943649 5.006552 6 7 8 9 10 6 C 0.000000 7 N 1.472809 0.000000 8 C 2.483831 1.357209 0.000000 9 C 3.729129 2.360166 1.362267 0.000000 10 C 4.163040 2.693720 2.378109 1.432120 0.000000 11 N 3.706440 2.392802 2.776972 2.427626 1.321487 12 C 2.461211 1.435917 2.440039 2.802667 2.330128 13 O 2.654554 2.281955 3.524363 4.026415 3.476725 14 N 5.529998 4.061260 3.630338 2.419408 1.367783 15 H 6.110857 4.647273 3.958356 2.622091 2.058687 16 H 6.013434 4.586494 4.394594 3.303852 2.021950 17 H 4.614052 3.347207 2.132848 1.083229 2.210356 18 H 2.642783 2.075582 1.082525 2.157089 3.395691 19 C 1.534850 2.522388 3.495140 4.657261 4.992106 20 C 2.386358 3.691467 4.439455 5.734915 6.297600 21 O 3.007999 4.459726 5.376964 6.682935 7.128114 22 H 3.404770 4.771874 5.832105 7.071131 7.347058 23 H 3.348874 4.502042 5.142193 6.383025 6.971490 24 H 2.167621 2.616695 3.313259 4.338564 4.723152 25 H 2.190069 3.017114 4.192989 5.217504 5.268569 26 H 1.093507 2.070892 3.208713 4.331829 4.550704 27 H 3.099072 4.345012 4.687468 6.039644 6.914538 28 H 3.332752 3.801078 3.650615 4.748354 5.760257 29 H 4.270348 5.155206 5.165682 6.370236 7.392482 30 O 4.805846 4.608415 3.670300 4.248276 5.584047 31 H 5.675370 5.330006 4.285311 4.607968 5.927161 32 O 6.168059 6.472706 5.845495 6.649468 7.933487 33 H 6.959554 7.326545 6.686621 7.491873 8.809641 34 O 6.252830 6.376144 5.485998 6.160717 7.578895 11 12 13 14 15 11 N 0.000000 12 C 1.365541 0.000000 13 O 2.300343 1.227166 0.000000 14 N 2.290781 3.557701 4.589923 0.000000 15 H 3.186797 4.367381 5.465298 1.009189 0.000000 16 H 2.426770 3.789669 4.635329 1.011357 1.720157 17 H 3.404457 3.885595 5.109550 2.700753 2.496430 18 H 3.857123 3.393200 4.356834 4.561912 4.742674 19 C 4.421073 3.167393 3.034956 6.309345 6.979464 20 C 5.840362 4.572012 4.429204 7.639565 8.220443 21 O 6.511857 5.162823 4.763217 8.486404 9.104857 22 H 6.588115 5.231736 4.630955 8.676886 9.376062 23 H 6.556325 5.347846 5.204964 8.271731 8.851316 24 H 4.313663 3.268698 3.379414 5.965457 6.612509 25 H 4.451123 3.177764 2.643702 6.531210 7.309196 26 H 3.892405 2.601693 2.453138 5.884099 6.505595 27 H 6.722804 5.548842 5.663841 8.252916 8.631303 28 H 5.886173 5.041085 5.530981 6.942196 7.265357 29 H 7.414303 6.408502 6.696957 8.626753 8.946508 30 O 6.252765 5.881185 6.773352 6.466230 6.431766 31 H 6.727681 6.515558 7.470671 6.642271 6.502679 32 O 8.420084 7.802503 8.466242 8.898510 8.922152 33 H 9.316750 8.685339 9.338757 9.764593 9.743298 34 O 8.253762 7.775741 8.603128 8.466155 8.285529 16 17 18 19 20 16 H 0.000000 17 H 3.689300 0.000000 18 H 5.390352 2.516857 0.000000 19 C 6.756902 5.526527 3.611222 0.000000 20 C 8.156891 6.477473 4.200315 1.531689 0.000000 21 O 8.907110 7.489801 5.194181 2.458657 1.422899 22 H 9.010101 7.949553 5.796786 2.602564 1.953612 23 H 8.813652 7.062710 4.851046 2.200742 1.100975 24 H 6.480392 5.126685 3.439579 1.096496 2.175434 25 H 6.827550 6.177168 4.504977 1.091581 2.214700 26 H 6.231015 5.268498 3.470477 2.178678 2.871027 27 H 8.885127 6.573056 4.060267 3.278781 2.173068 28 H 7.720733 5.084589 2.998146 3.032441 2.790234 29 H 9.382591 6.701158 4.407439 3.841232 2.826457 30 O 7.420516 4.005568 2.800010 5.103878 5.162009 31 H 7.625704 4.171450 3.520226 5.943370 6.068462 32 O 9.823725 6.502483 4.904814 6.072138 5.521637 33 H 10.701954 7.295482 5.701245 6.896644 6.216238 34 O 9.422219 5.812381 4.424585 6.772433 6.352468 21 22 23 24 25 21 O 0.000000 22 H 0.970271 0.000000 23 H 2.085469 2.390423 0.000000 24 H 3.381896 3.515961 2.427839 0.000000 25 H 2.668790 2.412688 2.755274 1.771165 0.000000 26 H 2.971637 3.262480 3.926744 3.046099 2.407047 27 H 2.394603 3.357238 2.786725 3.860328 4.114025 28 H 4.128299 4.739935 2.754280 2.589957 4.073085 29 H 3.815446 4.539481 2.518990 3.752691 4.796110 30 O 6.403519 7.094847 5.289120 4.564412 6.142428 31 H 7.342041 8.007826 6.129069 5.308077 6.950494 32 O 6.649754 7.389345 5.271581 5.618761 7.115938 33 H 7.240866 8.017261 5.948622 6.510666 7.942264 34 O 7.269671 8.148246 6.538445 6.556264 7.861554 26 27 28 29 30 26 H 0.000000 27 H 3.435132 0.000000 28 H 4.348152 3.067920 0.000000 29 H 5.065496 2.491350 1.784594 0.000000 30 O 5.804447 4.789967 2.544012 3.696099 0.000000 31 H 6.683793 5.750551 3.377075 4.497745 0.971430 32 O 7.120682 4.891661 3.059291 2.948213 2.507080 33 H 7.863053 5.360737 3.932664 3.501096 3.314847 34 O 7.032511 5.049937 4.199854 4.316261 2.656654 31 32 33 34 31 H 0.000000 32 O 2.742287 0.000000 33 H 3.454805 0.972037 0.000000 34 O 2.902131 2.604447 2.619812 0.000000 Stoichiometry C9H14N3O7P Framework group C1[X(C9H14N3O7P)] Deg. of freedom 96 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 3.330916 -1.257838 -0.077287 2 8 0 2.677441 0.118433 -0.550384 3 6 0 2.083642 1.047879 0.379668 4 6 0 1.103712 1.920546 -0.392917 5 8 0 0.087889 1.106215 -0.996244 6 6 0 -1.189298 1.403878 -0.454862 7 7 0 -1.930779 0.147174 -0.254689 8 6 0 -1.344568 -1.072985 -0.352596 9 6 0 -2.080945 -2.207283 -0.188623 10 6 0 -3.479594 -2.033391 0.065363 11 7 0 -4.065035 -0.852385 0.159234 12 6 0 -3.331340 0.291701 0.027090 13 8 0 -3.778546 1.429858 0.129757 14 7 0 -4.271790 -3.131691 0.257701 15 1 0 -3.965539 -4.027770 -0.091176 16 1 0 -5.268090 -2.957920 0.251933 17 1 0 -1.621381 -3.185700 -0.258520 18 1 0 -0.284103 -1.076378 -0.569996 19 6 0 -0.926206 2.185881 0.839363 20 6 0 0.371716 2.929435 0.509821 21 8 0 0.150216 4.091529 -0.280822 22 1 0 -0.466960 4.666269 0.198964 23 1 0 0.954856 3.174973 1.410822 24 1 0 -0.771316 1.487568 1.670430 25 1 0 -1.761824 2.839269 1.096997 26 1 0 -1.772081 2.002903 -1.160050 27 1 0 1.633971 2.447767 -1.192216 28 1 0 1.572148 0.500874 1.177999 29 1 0 2.878991 1.661427 0.817365 30 8 0 2.070500 -1.942290 0.673428 31 1 0 2.311110 -2.792795 1.076446 32 8 0 4.292025 -0.899646 1.186424 33 1 0 5.221451 -0.939141 0.904530 34 8 0 4.001168 -2.012779 -1.150130 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4115390 0.2018762 0.1437935 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.25728 -19.20605 -19.20227 -19.19577 -19.16902 Alpha occ. eigenvalues -- -19.16250 -19.12306 -19.09288 -14.38712 -14.35807 Alpha occ. eigenvalues -- -14.30492 -10.29501 -10.28333 -10.27505 -10.26709 Alpha occ. eigenvalues -- -10.26084 -10.25684 -10.24566 -10.20039 -10.19146 Alpha occ. eigenvalues -- -6.70258 -4.86669 -4.86649 -4.86425 -1.11423 Alpha occ. eigenvalues -- -1.07333 -1.05107 -1.05037 -1.03628 -1.02825 Alpha occ. eigenvalues -- -0.97433 -0.96315 -0.94173 -0.86962 -0.80261 Alpha occ. eigenvalues -- -0.79455 -0.76448 -0.70558 -0.66215 -0.64927 Alpha occ. eigenvalues -- -0.64130 -0.61937 -0.59788 -0.57472 -0.55958 Alpha occ. eigenvalues -- -0.55186 -0.54257 -0.52210 -0.51459 -0.51010 Alpha occ. eigenvalues -- -0.50039 -0.48237 -0.47549 -0.46679 -0.45144 Alpha occ. eigenvalues -- -0.44818 -0.44295 -0.43626 -0.42637 -0.41368 Alpha occ. eigenvalues -- -0.40296 -0.39981 -0.39631 -0.39156 -0.38069 Alpha occ. eigenvalues -- -0.37202 -0.36567 -0.35910 -0.35275 -0.33535 Alpha occ. eigenvalues -- -0.33128 -0.32963 -0.30931 -0.30383 -0.28875 Alpha occ. eigenvalues -- -0.28051 -0.26102 -0.24784 -0.24165 -0.22058 Alpha virt. eigenvalues -- -0.02358 0.01737 0.02504 0.05840 0.05917 Alpha virt. eigenvalues -- 0.07195 0.07707 0.08955 0.10030 0.11009 Alpha virt. eigenvalues -- 0.11370 0.12327 0.12917 0.13776 0.14115 Alpha virt. eigenvalues -- 0.14606 0.15123 0.15559 0.15997 0.16920 Alpha virt. eigenvalues -- 0.17402 0.17915 0.19569 0.20665 0.21310 Alpha virt. eigenvalues -- 0.23021 0.23443 0.24201 0.25350 0.26041 Alpha virt. eigenvalues -- 0.28246 0.30196 0.31505 0.33358 0.34116 Alpha virt. eigenvalues -- 0.35242 0.36186 0.37492 0.38052 0.40569 Alpha virt. eigenvalues -- 0.42456 0.48762 0.49728 0.50500 0.51532 Alpha virt. eigenvalues -- 0.52023 0.53267 0.54329 0.55414 0.56388 Alpha virt. eigenvalues -- 0.57021 0.57844 0.59492 0.59721 0.60520 Alpha virt. eigenvalues -- 0.61006 0.61840 0.62663 0.63875 0.64611 Alpha virt. eigenvalues -- 0.65517 0.65789 0.67725 0.68177 0.69460 Alpha virt. eigenvalues -- 0.69920 0.71205 0.74811 0.75719 0.76561 Alpha virt. eigenvalues -- 0.76947 0.79013 0.79945 0.80483 0.81054 Alpha virt. eigenvalues -- 0.83173 0.83593 0.84173 0.84742 0.85332 Alpha virt. eigenvalues -- 0.85855 0.86043 0.87014 0.87556 0.88691 Alpha virt. eigenvalues -- 0.89655 0.90151 0.91094 0.91726 0.92710 Alpha virt. eigenvalues -- 0.93350 0.94229 0.95070 0.96270 0.96773 Alpha virt. eigenvalues -- 0.96849 0.97725 0.99025 0.99404 1.00724 Alpha virt. eigenvalues -- 1.01469 1.01879 1.04732 1.05623 1.06823 Alpha virt. eigenvalues -- 1.08251 1.09202 1.10003 1.12369 1.12810 Alpha virt. eigenvalues -- 1.14892 1.16111 1.17234 1.19361 1.20899 Alpha virt. eigenvalues -- 1.21473 1.24194 1.24812 1.25746 1.27146 Alpha virt. eigenvalues -- 1.28631 1.32535 1.33896 1.35000 1.35931 Alpha virt. eigenvalues -- 1.37309 1.37833 1.38078 1.42224 1.42660 Alpha virt. eigenvalues -- 1.44858 1.45305 1.46254 1.48585 1.51216 Alpha virt. eigenvalues -- 1.51893 1.54304 1.57017 1.57438 1.61238 Alpha virt. eigenvalues -- 1.62127 1.63063 1.64423 1.65991 1.68866 Alpha virt. eigenvalues -- 1.69567 1.71816 1.72950 1.73337 1.74581 Alpha virt. eigenvalues -- 1.76333 1.76750 1.78098 1.79712 1.80535 Alpha virt. eigenvalues -- 1.80691 1.81259 1.82968 1.84333 1.84967 Alpha virt. eigenvalues -- 1.86412 1.88145 1.88664 1.89679 1.92252 Alpha virt. eigenvalues -- 1.93324 1.93805 1.95008 1.95246 1.96288 Alpha virt. eigenvalues -- 1.97864 1.98512 2.00044 2.01219 2.01510 Alpha virt. eigenvalues -- 2.03240 2.03986 2.06642 2.09528 2.10728 Alpha virt. eigenvalues -- 2.11603 2.13679 2.14992 2.16009 2.17451 Alpha virt. eigenvalues -- 2.19664 2.20521 2.21679 2.22051 2.24041 Alpha virt. eigenvalues -- 2.28703 2.30745 2.31817 2.33241 2.33718 Alpha virt. eigenvalues -- 2.35982 2.37498 2.39426 2.40942 2.42349 Alpha virt. eigenvalues -- 2.42856 2.44483 2.45515 2.47903 2.48595 Alpha virt. eigenvalues -- 2.51549 2.52554 2.53159 2.58258 2.60516 Alpha virt. eigenvalues -- 2.63542 2.64936 2.66076 2.67638 2.69193 Alpha virt. eigenvalues -- 2.71158 2.71782 2.73539 2.74495 2.75414 Alpha virt. eigenvalues -- 2.81730 2.82188 2.84992 2.88462 2.90329 Alpha virt. eigenvalues -- 2.91482 2.95211 3.00671 3.04861 3.06068 Alpha virt. eigenvalues -- 3.28644 3.44137 3.48629 3.64502 3.76121 Alpha virt. eigenvalues -- 3.79173 3.82623 3.91057 4.00958 4.01505 Alpha virt. eigenvalues -- 4.05431 4.11512 4.15871 4.26202 4.30016 Alpha virt. eigenvalues -- 4.35674 4.36925 4.44967 4.56105 4.61752 Alpha virt. eigenvalues -- 4.65558 4.67133 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 12.394334 0.287111 -0.002683 -0.001110 0.000876 -0.000051 2 O 0.287111 8.207798 0.201988 -0.034750 0.001088 0.000073 3 C -0.002683 0.201988 4.972783 0.312484 -0.050089 0.003521 4 C -0.001110 -0.034750 0.312484 4.912237 0.242361 -0.059109 5 O 0.000876 0.001088 -0.050089 0.242361 8.271709 0.241073 6 C -0.000051 0.000073 0.003521 -0.059109 0.241073 4.670225 7 N -0.000018 -0.000001 0.000385 0.004438 -0.053404 0.236416 8 C 0.000863 -0.000812 0.000074 0.000070 0.004682 -0.040090 9 C 0.000039 0.000005 -0.000007 -0.000015 0.001251 0.005087 10 C -0.000001 0.000000 0.000000 -0.000000 -0.000044 0.000614 11 N -0.000000 0.000000 -0.000000 0.000003 -0.000032 0.004171 12 C -0.000002 -0.000000 -0.000005 0.000062 0.001415 -0.014403 13 O -0.000000 -0.000000 0.000000 -0.000002 0.000253 0.012091 14 N 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000008 15 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 16 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000001 17 H 0.000020 -0.000001 0.000000 0.000001 0.000004 -0.000078 18 H -0.001005 0.003430 -0.000556 -0.002186 0.015494 -0.006079 19 C -0.000028 -0.000111 -0.007566 -0.051654 -0.053695 0.319308 20 C 0.000268 0.002436 -0.021171 0.309952 -0.033486 -0.053786 21 O -0.000004 -0.000009 0.002235 -0.038011 -0.000608 0.006511 22 H 0.000000 0.000001 -0.000264 0.006385 -0.000145 -0.001010 23 H 0.000032 0.000052 0.003521 -0.056062 0.003011 0.007511 24 H -0.000021 -0.000018 0.000071 0.001517 -0.000083 -0.031306 25 H 0.000000 0.000000 -0.000064 0.004419 0.003075 -0.017753 26 H -0.000000 -0.000003 -0.000266 0.001835 -0.038755 0.386374 27 H -0.000094 0.000083 -0.054625 0.374632 -0.037588 0.001942 28 H -0.004792 -0.033598 0.349187 -0.028335 -0.001478 0.001100 29 H -0.003103 -0.034306 0.349919 -0.032119 0.003464 -0.000090 30 O 0.286623 -0.034124 -0.005127 -0.000210 -0.000050 0.000015 31 H -0.007171 0.001412 0.000171 0.000003 0.000001 -0.000000 32 O 0.281547 -0.031246 0.001356 0.000171 -0.000000 0.000000 33 H -0.005799 0.000175 0.000037 -0.000005 0.000000 0.000000 34 O 0.605369 -0.028867 0.000359 -0.000017 -0.000000 -0.000000 7 8 9 10 11 12 1 P -0.000018 0.000863 0.000039 -0.000001 -0.000000 -0.000002 2 O -0.000001 -0.000812 0.000005 0.000000 0.000000 -0.000000 3 C 0.000385 0.000074 -0.000007 0.000000 -0.000000 -0.000005 4 C 0.004438 0.000070 -0.000015 -0.000000 0.000003 0.000062 5 O -0.053404 0.004682 0.001251 -0.000044 -0.000032 0.001415 6 C 0.236416 -0.040090 0.005087 0.000614 0.004171 -0.014403 7 N 7.189120 0.353924 -0.039709 -0.010752 -0.110156 0.210285 8 C 0.353924 4.767485 0.559655 -0.021772 -0.025204 -0.028968 9 C -0.039709 0.559655 5.142910 0.413119 -0.051180 -0.022029 10 C -0.010752 -0.021772 0.413119 4.405497 0.464506 -0.033977 11 N -0.110156 -0.025204 -0.051180 0.464506 7.042407 0.399613 12 C 0.210285 -0.028968 -0.022029 -0.033977 0.399613 4.206506 13 O -0.113926 0.001717 0.000792 0.000549 -0.075447 0.564280 14 N 0.000199 0.003269 -0.089904 0.323531 -0.094428 0.002696 15 H 0.000031 0.000092 -0.001913 -0.020780 0.004180 -0.000139 16 H 0.000042 -0.000110 0.007516 -0.011537 0.009000 -0.000009 17 H 0.003271 -0.037124 0.351284 -0.029796 0.004367 0.000734 18 H -0.046209 0.352168 -0.037674 0.003855 -0.000436 0.001349 19 C -0.046660 0.000533 -0.000134 0.000023 -0.000243 -0.004667 20 C 0.002798 -0.000012 0.000004 -0.000001 0.000002 0.000295 21 O 0.000115 0.000001 -0.000000 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0.000009 0.247299 32 O -0.000000 -0.000000 -0.000001 -0.000420 0.002857 -0.037370 33 H -0.000000 0.000000 -0.000000 -0.000056 0.000178 0.001292 34 O 0.000000 -0.000000 -0.000003 -0.000057 -0.000018 -0.027649 31 32 33 34 1 P -0.007171 0.281547 -0.005799 0.605369 2 O 0.001412 -0.031246 0.000175 -0.028867 3 C 0.000171 0.001356 0.000037 0.000359 4 C 0.000003 0.000171 -0.000005 -0.000017 5 O 0.000001 -0.000000 0.000000 -0.000000 6 C -0.000000 0.000000 0.000000 -0.000000 7 N -0.000001 0.000000 -0.000000 -0.000000 8 C 0.000030 -0.000000 -0.000000 0.000009 9 C 0.000020 -0.000000 0.000000 -0.000000 10 C 0.000000 0.000000 0.000000 -0.000000 11 N -0.000000 0.000000 -0.000000 0.000000 12 C 0.000000 -0.000000 -0.000000 -0.000000 13 O -0.000000 0.000000 -0.000000 0.000000 14 N -0.000000 0.000000 -0.000000 0.000000 15 H 0.000000 -0.000000 0.000000 -0.000000 16 H 0.000000 -0.000000 0.000000 0.000000 17 H 0.000002 0.000000 -0.000000 0.000000 18 H -0.000065 0.000002 0.000000 -0.000101 19 C 0.000000 -0.000000 0.000000 0.000000 20 C -0.000000 0.000001 -0.000000 0.000000 21 O 0.000000 0.000000 -0.000000 -0.000000 22 H -0.000000 0.000000 0.000000 0.000000 23 H 0.000000 -0.000000 0.000000 0.000000 24 H 0.000000 0.000000 -0.000000 -0.000000 25 H -0.000000 -0.000000 -0.000000 0.000000 26 H -0.000000 -0.000000 0.000000 -0.000000 27 H 0.000000 -0.000001 -0.000000 -0.000003 28 H -0.000388 -0.000420 -0.000056 -0.000057 29 H 0.000009 0.002857 0.000178 -0.000018 30 O 0.247299 -0.037370 0.001292 -0.027649 31 H 0.316580 0.000743 -0.000077 -0.000919 32 O 0.000743 8.235889 0.246111 -0.032958 33 H -0.000077 0.246111 0.313655 0.001665 34 O -0.000919 -0.032958 0.001665 8.004194 Mulliken charges: 1 1 P 1.168798 2 O -0.507806 3 C -0.055668 4 C 0.133017 5 O -0.520299 6 C 0.327714 7 N -0.512639 8 C 0.103395 9 C -0.238817 10 C 0.517007 11 N -0.571143 12 C 0.716598 13 O -0.543016 14 N -0.763838 15 H 0.333050 16 H 0.346538 17 H 0.134297 18 H 0.216913 19 C -0.333934 20 C 0.079089 21 O -0.627228 22 H 0.398941 23 H 0.131681 24 H 0.151322 25 H 0.189923 26 H 0.180890 27 H 0.179026 28 H 0.167042 29 H 0.162678 30 O -0.661017 31 H 0.442349 32 O -0.666682 33 H 0.442825 34 O -0.521007 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 1.168798 2 O -0.507806 3 C 0.274052 4 C 0.312043 5 O -0.520299 6 C 0.508604 7 N -0.512639 8 C 0.320307 9 C -0.104520 10 C 0.517007 11 N -0.571143 12 C 0.716598 13 O -0.543016 14 N -0.084251 19 C 0.007311 20 C 0.210770 21 O -0.228287 30 O -0.218667 32 O -0.223856 34 O -0.521007 Electronic spatial extent (au): = 7089.5874 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0516 Y= -2.2150 Z= 4.0034 Tot= 5.4996 Quadrupole moment (field-independent basis, Debye-Ang): XX= -129.6425 YY= -98.2355 ZZ= -126.1725 XY= 19.2890 XZ= 16.0754 YZ= 1.5421 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.6257 YY= 19.7814 ZZ= -8.1557 XY= 19.2890 XZ= 16.0754 YZ= 1.5421 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 152.2092 YYY= -42.5653 ZZZ= 2.5485 XYY= -51.4673 XXY= -71.7182 XXZ= 30.1403 XZZ= -0.6329 YZZ= 10.3465 YYZ= 35.4340 XYZ= -32.8266 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5276.4641 YYYY= -2274.8638 ZZZZ= -381.4076 XXXY= 450.5296 XXXZ= 290.2351 YYYX= 74.2832 YYYZ= 65.5055 ZZZX= 14.9286 ZZZY= -17.6042 XXYY= -1206.5461 XXZZ= -1080.3113 YYZZ= -535.9976 XXYZ= -80.9888 YYXZ= 102.6155 ZZXY= -17.2281 N-N= 1.848526657390D+03 E-N=-6.946959196255D+03 KE= 1.373045508478D+03 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\C9H14N3O7P1\JZHOU\08-May-202 0\0\\#N B3LYP/6-31G(d) OPT Geom=Connectivity\\C9H14O7N3P\\0,1\P,0.1341 263735,0.0558528078,-0.0211517609\O,0.1455391194,0.3224291633,1.551672 5928\C,1.3658633065,0.3335414029,2.3211854235\C,1.0048834045,0.0552975 093,3.7741032932\O,0.360084611,-1.221693944,3.886183781\C,1.1406180378 ,-2.1182118661,4.6607333163\N,1.1034679736,-3.4510181035,4.0351020948\ C,0.5994650626,-3.6635733511,2.7930000779\C,0.5597565523,-4.9210229767 ,2.2704921532\C,1.0510625996,-5.9777521629,3.1029032443\N,1.5406573441 ,-5.7867828754,4.3154031488\C,1.6136921266,-4.5270605681,4.837387905\O ,2.0801760656,-4.2474936993,5.9374660938\N,1.0560853946,-7.2614206038, 2.6306740965\H,0.4400903237,-7.5097120041,1.870829465\H,1.2415101614,- 7.979112163,3.3187004397\H,0.1653377481,-5.1003831557,1.277693972\H,0. 2375870179,-2.788128665,2.2690706559\C,2.5442355528,-1.5012899857,4.73 16595218\C,2.2404382612,-0.000609213,4.6900135271\O,1.8294765222,0.509 0947445,5.9533244086\H,2.5295307349,0.3142802552,6.5962847833\H,3.0797 94984,0.5862532839,4.2860112131\H,3.127163964,-1.8021984473,3.85305091 92\H,3.08532003,-1.8225531033,5.6236048274\H,0.7131945461,-2.229360430 8,5.6610891527\H,0.3071567901,0.8193213863,4.1311209717\H,2.0546647571 ,-0.4263549565,1.9387164671\H,1.8312542867,1.3208636331,2.2252339891\O ,0.849525459,-1.3950995932,-0.0814739294\H,0.9715774043,-1.6975908892, -0.9965037043\O,1.2942856987,1.0043118322,-0.6563316879\H,0.88033673,1 .7539301284,-1.1163045705\O,-1.1867532834,0.2121075776,-0.654418722\\V ersion=ES64L-G16RevC.01\State=1-A\HF=-1383.6350981\RMSD=9.316e-09\RMSF =3.205e-06\Dipole=1.0938337,0.4317609,-1.8162407\Quadrupole=-8.4694512 ,11.6737247,-3.2042735,15.4370932,-4.6598265,12.022763\PG=C01 [X(C9H14 N3O7P1)]\\@ The archive entry for this job was punched. THOSE WHO ARE UNABLE TO LEARN FROM PAST MEETINGS ARE CONDEMNED TO REPEAT THEM. Job cpu time: 0 days 8 hours 55 minutes 31.4 seconds. Elapsed time: 0 days 4 hours 27 minutes 60.0 seconds. File lengths (MBytes): RWF= 74 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Fri May 8 17:18:57 2020.