Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-31259.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 31260. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 3-Oct-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- -------- AMP_3322 -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.3462 -4.7565 0.0617 C -2.0891 -0.3893 -0.2783 C 1.8955 2.6449 0.2086 C -2.7796 -2.4087 -0.1165 C -3.4517 -3.6413 -0.022 C -1.3849 -2.4082 -0.0961 C 1.8398 1.102 0.141 C 2.1456 0.5461 -1.2752 C 1.0199 -0.4742 -1.5395 C 0.3963 -0.6804 -0.1459 N -4.7585 -3.7336 -0.0009 N -2.7069 -4.7762 0.0564 N -0.6873 -3.57 -0.0087 N -3.2042 -1.1421 -0.235 N -0.9656 -1.1329 -0.1737 O 3.4604 -0.0049 -1.329 O 1.4762 -1.6871 -2.1346 O 1.3496 4.7092 3.2128 O 0.6069 5.2224 1.0451 O 2.895 5.1887 1.5383 O 0.5364 0.6067 0.4705 O 1.6782 3.1419 1.4352 P 1.6316 4.5516 1.8089 H -0.8196 -5.6279 0.1211 H -2.1119 0.6283 -0.3748 H 2.8853 2.9523 -0.1458 H 1.1453 3.027 -0.4921 H 2.5439 0.6946 0.8767 H 2.1063 1.3192 -2.0491 H 0.2787 -0.0313 -2.213 H 1.0012 -1.3965 0.4258 H -5.1659 -4.5751 -0.0241 H -5.2868 -2.9641 0.0443 H 4.0547 0.7478 -1.1212 H 0.6769 -2.2441 -2.2384 H 0.5725 4.4617 3.5421 H 0.562 6.1001 1.0251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,12) 1.3609 estimate D2E/DX2 ! ! R2 R(1,13) 1.359 estimate D2E/DX2 ! ! R3 R(1,24) 1.0199 estimate D2E/DX2 ! ! R4 R(2,14) 1.3461 estimate D2E/DX2 ! ! R5 R(2,15) 1.3513 estimate D2E/DX2 ! ! R6 R(2,25) 1.0224 estimate D2E/DX2 ! ! R7 R(3,7) 1.5454 estimate D2E/DX2 ! ! R8 R(3,22) 1.3412 estimate D2E/DX2 ! ! R9 R(3,26) 1.0954 estimate D2E/DX2 ! ! R10 R(3,27) 1.0953 estimate D2E/DX2 ! ! R11 R(4,5) 1.4071 estimate D2E/DX2 ! ! R12 R(4,6) 1.3948 estimate D2E/DX2 ! ! R13 R(4,14) 1.3411 estimate D2E/DX2 ! ! R14 R(5,11) 1.3102 estimate D2E/DX2 ! ! R15 R(5,12) 1.3597 estimate D2E/DX2 ! ! R16 R(6,13) 1.358 estimate D2E/DX2 ! ! R17 R(6,15) 1.3447 estimate D2E/DX2 ! ! R18 R(7,8) 1.5518 estimate D2E/DX2 ! ! R19 R(7,21) 1.4327 estimate D2E/DX2 ! ! R20 R(7,28) 1.0968 estimate D2E/DX2 ! ! R21 R(8,9) 1.5421 estimate D2E/DX2 ! ! R22 R(8,16) 1.4266 estimate D2E/DX2 ! ! R23 R(8,29) 1.0946 estimate D2E/DX2 ! ! R24 R(9,10) 1.5406 estimate D2E/DX2 ! ! R25 R(9,17) 1.426 estimate D2E/DX2 ! ! R26 R(9,30) 1.0951 estimate D2E/DX2 ! ! R27 R(10,15) 1.4354 estimate D2E/DX2 ! ! R28 R(10,21) 1.4339 estimate D2E/DX2 ! ! R29 R(10,31) 1.098 estimate D2E/DX2 ! ! R30 R(11,32) 0.9352 estimate D2E/DX2 ! ! R31 R(11,33) 0.9345 estimate D2E/DX2 ! ! R32 R(16,34) 0.9813 estimate D2E/DX2 ! ! R33 R(17,35) 0.9797 estimate D2E/DX2 ! ! R34 R(18,23) 1.4406 estimate D2E/DX2 ! ! R35 R(18,36) 0.8795 estimate D2E/DX2 ! ! R36 R(19,23) 1.4434 estimate D2E/DX2 ! ! R37 R(19,37) 0.8791 estimate D2E/DX2 ! ! R38 R(20,23) 1.4406 estimate D2E/DX2 ! ! R39 R(22,23) 1.4591 estimate D2E/DX2 ! ! A1 A(12,1,13) 119.8165 estimate D2E/DX2 ! ! A2 A(12,1,24) 120.2737 estimate D2E/DX2 ! ! A3 A(13,1,24) 119.9096 estimate D2E/DX2 ! ! A4 A(14,2,15) 112.2403 estimate D2E/DX2 ! ! A5 A(14,2,25) 122.763 estimate D2E/DX2 ! ! A6 A(15,2,25) 124.9959 estimate D2E/DX2 ! ! A7 A(7,3,22) 113.8372 estimate D2E/DX2 ! ! A8 A(7,3,26) 107.3739 estimate D2E/DX2 ! ! A9 A(7,3,27) 107.1942 estimate D2E/DX2 ! ! A10 A(22,3,26) 109.7744 estimate D2E/DX2 ! ! A11 A(22,3,27) 110.1706 estimate D2E/DX2 ! ! A12 A(26,3,27) 108.3019 estimate D2E/DX2 ! ! A13 A(5,4,6) 118.4849 estimate D2E/DX2 ! ! A14 A(5,4,14) 133.0015 estimate D2E/DX2 ! ! A15 A(6,4,14) 108.5131 estimate D2E/DX2 ! ! A16 A(4,5,11) 122.6284 estimate D2E/DX2 ! ! A17 A(4,5,12) 118.2537 estimate D2E/DX2 ! ! A18 A(11,5,12) 119.1171 estimate D2E/DX2 ! ! A19 A(4,6,13) 120.95 estimate D2E/DX2 ! ! A20 A(4,6,15) 108.1363 estimate D2E/DX2 ! ! A21 A(13,6,15) 130.9136 estimate D2E/DX2 ! ! A22 A(3,7,8) 112.9834 estimate D2E/DX2 ! ! A23 A(3,7,21) 111.5846 estimate D2E/DX2 ! ! A24 A(3,7,28) 108.5641 estimate D2E/DX2 ! ! A25 A(8,7,21) 105.3854 estimate D2E/DX2 ! ! A26 A(8,7,28) 110.6452 estimate D2E/DX2 ! ! A27 A(21,7,28) 107.5376 estimate D2E/DX2 ! ! A28 A(7,8,9) 104.4523 estimate D2E/DX2 ! ! A29 A(7,8,16) 110.756 estimate D2E/DX2 ! ! A30 A(7,8,29) 112.6526 estimate D2E/DX2 ! ! A31 A(9,8,16) 114.2529 estimate D2E/DX2 ! ! A32 A(9,8,29) 108.6578 estimate D2E/DX2 ! ! A33 A(16,8,29) 106.2135 estimate D2E/DX2 ! ! A34 A(8,9,10) 103.2379 estimate D2E/DX2 ! ! A35 A(8,9,17) 113.6219 estimate D2E/DX2 ! ! A36 A(8,9,30) 109.3846 estimate D2E/DX2 ! ! A37 A(10,9,17) 113.1523 estimate D2E/DX2 ! ! A38 A(10,9,30) 109.664 estimate D2E/DX2 ! ! A39 A(17,9,30) 107.6939 estimate D2E/DX2 ! ! A40 A(9,10,15) 114.1248 estimate D2E/DX2 ! ! A41 A(9,10,21) 103.2475 estimate D2E/DX2 ! ! A42 A(9,10,31) 109.5902 estimate D2E/DX2 ! ! A43 A(15,10,21) 112.5811 estimate D2E/DX2 ! ! A44 A(15,10,31) 109.099 estimate D2E/DX2 ! ! A45 A(21,10,31) 107.9244 estimate D2E/DX2 ! ! A46 A(5,11,32) 119.8326 estimate D2E/DX2 ! ! A47 A(5,11,33) 120.4394 estimate D2E/DX2 ! ! A48 A(32,11,33) 119.7261 estimate D2E/DX2 ! ! A49 A(1,12,5) 122.4006 estimate D2E/DX2 ! ! A50 A(1,13,6) 120.0804 estimate D2E/DX2 ! ! A51 A(2,14,4) 105.5893 estimate D2E/DX2 ! ! A52 A(2,15,6) 105.4912 estimate D2E/DX2 ! ! A53 A(2,15,10) 128.0875 estimate D2E/DX2 ! ! A54 A(6,15,10) 126.4211 estimate D2E/DX2 ! ! A55 A(8,16,34) 104.7097 estimate D2E/DX2 ! ! A56 A(9,17,35) 105.469 estimate D2E/DX2 ! ! A57 A(23,18,36) 120.4667 estimate D2E/DX2 ! ! A58 A(23,19,37) 120.818 estimate D2E/DX2 ! ! A59 A(7,21,10) 107.4769 estimate D2E/DX2 ! ! A60 A(3,22,23) 126.6851 estimate D2E/DX2 ! ! A61 A(18,23,19) 109.019 estimate D2E/DX2 ! ! A62 A(18,23,20) 107.8394 estimate D2E/DX2 ! ! A63 A(18,23,22) 111.1944 estimate D2E/DX2 ! ! A64 A(19,23,20) 108.5225 estimate D2E/DX2 ! ! A65 A(19,23,22) 109.6419 estimate D2E/DX2 ! ! A66 A(20,23,22) 110.5576 estimate D2E/DX2 ! ! D1 D(13,1,12,5) 0.2227 estimate D2E/DX2 ! ! D2 D(24,1,12,5) -179.9625 estimate D2E/DX2 ! ! D3 D(12,1,13,6) -0.5855 estimate D2E/DX2 ! ! D4 D(24,1,13,6) 179.5991 estimate D2E/DX2 ! ! D5 D(15,2,14,4) -0.807 estimate D2E/DX2 ! ! D6 D(25,2,14,4) 179.4948 estimate D2E/DX2 ! ! D7 D(14,2,15,6) 1.6099 estimate D2E/DX2 ! ! D8 D(14,2,15,10) -178.2537 estimate D2E/DX2 ! ! D9 D(25,2,15,6) -178.6999 estimate D2E/DX2 ! ! D10 D(25,2,15,10) 1.4365 estimate D2E/DX2 ! ! D11 D(22,3,7,8) -177.8716 estimate D2E/DX2 ! ! D12 D(22,3,7,21) 63.5921 estimate D2E/DX2 ! ! D13 D(22,3,7,28) -54.7482 estimate D2E/DX2 ! ! D14 D(26,3,7,8) -56.1503 estimate D2E/DX2 ! ! D15 D(26,3,7,21) -174.6865 estimate D2E/DX2 ! ! D16 D(26,3,7,28) 66.9732 estimate D2E/DX2 ! ! D17 D(27,3,7,8) 60.0331 estimate D2E/DX2 ! ! D18 D(27,3,7,21) -58.5031 estimate D2E/DX2 ! ! D19 D(27,3,7,28) -176.8434 estimate D2E/DX2 ! ! D20 D(7,3,22,23) -178.2432 estimate D2E/DX2 ! ! D21 D(26,3,22,23) 61.3754 estimate D2E/DX2 ! ! D22 D(27,3,22,23) -57.8057 estimate D2E/DX2 ! ! D23 D(6,4,5,11) 178.3215 estimate D2E/DX2 ! ! D24 D(6,4,5,12) -1.3631 estimate D2E/DX2 ! ! D25 D(14,4,5,11) -1.9722 estimate D2E/DX2 ! ! D26 D(14,4,5,12) 178.3432 estimate D2E/DX2 ! ! D27 D(5,4,6,13) 1.0383 estimate D2E/DX2 ! ! D28 D(5,4,6,15) -178.918 estimate D2E/DX2 ! ! D29 D(14,4,6,13) -178.7351 estimate D2E/DX2 ! ! D30 D(14,4,6,15) 1.3086 estimate D2E/DX2 ! ! D31 D(5,4,14,2) 179.9605 estimate D2E/DX2 ! ! D32 D(6,4,14,2) -0.3118 estimate D2E/DX2 ! ! D33 D(4,5,11,32) 173.8496 estimate D2E/DX2 ! ! D34 D(4,5,11,33) -6.6555 estimate D2E/DX2 ! ! D35 D(12,5,11,32) -6.4684 estimate D2E/DX2 ! ! D36 D(12,5,11,33) 173.0265 estimate D2E/DX2 ! ! D37 D(4,5,12,1) 0.7626 estimate D2E/DX2 ! ! D38 D(11,5,12,1) -178.9334 estimate D2E/DX2 ! ! D39 D(4,6,13,1) -0.0599 estimate D2E/DX2 ! ! D40 D(15,6,13,1) 179.8851 estimate D2E/DX2 ! ! D41 D(4,6,15,2) -1.726 estimate D2E/DX2 ! ! D42 D(4,6,15,10) 178.1406 estimate D2E/DX2 ! ! D43 D(13,6,15,2) 178.3236 estimate D2E/DX2 ! ! D44 D(13,6,15,10) -1.8098 estimate D2E/DX2 ! ! D45 D(3,7,8,9) -132.035 estimate D2E/DX2 ! ! D46 D(3,7,8,16) 104.5084 estimate D2E/DX2 ! ! D47 D(3,7,8,29) -14.2894 estimate D2E/DX2 ! ! D48 D(21,7,8,9) -9.9513 estimate D2E/DX2 ! ! D49 D(21,7,8,16) -133.4079 estimate D2E/DX2 ! ! D50 D(21,7,8,29) 107.7943 estimate D2E/DX2 ! ! D51 D(28,7,8,9) 106.0032 estimate D2E/DX2 ! ! D52 D(28,7,8,16) -17.4533 estimate D2E/DX2 ! ! D53 D(28,7,8,29) -136.2512 estimate D2E/DX2 ! ! D54 D(3,7,21,10) 155.6411 estimate D2E/DX2 ! ! D55 D(8,7,21,10) 32.6587 estimate D2E/DX2 ! ! D56 D(28,7,21,10) -85.4062 estimate D2E/DX2 ! ! D57 D(7,8,9,10) -14.0356 estimate D2E/DX2 ! ! D58 D(7,8,9,17) -136.9736 estimate D2E/DX2 ! ! D59 D(7,8,9,30) 102.6591 estimate D2E/DX2 ! ! D60 D(16,8,9,10) 107.1298 estimate D2E/DX2 ! ! D61 D(16,8,9,17) -15.8082 estimate D2E/DX2 ! ! D62 D(16,8,9,30) -136.1756 estimate D2E/DX2 ! ! D63 D(29,8,9,10) -134.4875 estimate D2E/DX2 ! ! D64 D(29,8,9,17) 102.5745 estimate D2E/DX2 ! ! D65 D(29,8,9,30) -17.7929 estimate D2E/DX2 ! ! D66 D(7,8,16,34) -60.9865 estimate D2E/DX2 ! ! D67 D(9,8,16,34) -178.5981 estimate D2E/DX2 ! ! D68 D(29,8,16,34) 61.6383 estimate D2E/DX2 ! ! D69 D(8,9,10,15) 155.8917 estimate D2E/DX2 ! ! D70 D(8,9,10,21) 33.3662 estimate D2E/DX2 ! ! D71 D(8,9,10,31) -81.4296 estimate D2E/DX2 ! ! D72 D(17,9,10,15) -80.8587 estimate D2E/DX2 ! ! D73 D(17,9,10,21) 156.6158 estimate D2E/DX2 ! ! D74 D(17,9,10,31) 41.8199 estimate D2E/DX2 ! ! D75 D(30,9,10,15) 39.395 estimate D2E/DX2 ! ! D76 D(30,9,10,21) -83.1305 estimate D2E/DX2 ! ! D77 D(30,9,10,31) 162.0736 estimate D2E/DX2 ! ! D78 D(8,9,17,35) 179.3623 estimate D2E/DX2 ! ! D79 D(10,9,17,35) 62.0498 estimate D2E/DX2 ! ! D80 D(30,9,17,35) -59.3207 estimate D2E/DX2 ! ! D81 D(9,10,15,2) -85.267 estimate D2E/DX2 ! ! D82 D(9,10,15,6) 94.8963 estimate D2E/DX2 ! ! D83 D(21,10,15,2) 32.0028 estimate D2E/DX2 ! ! D84 D(21,10,15,6) -147.8338 estimate D2E/DX2 ! ! D85 D(31,10,15,2) 151.7868 estimate D2E/DX2 ! ! D86 D(31,10,15,6) -28.0498 estimate D2E/DX2 ! ! D87 D(9,10,21,7) -41.8729 estimate D2E/DX2 ! ! D88 D(15,10,21,7) -165.4232 estimate D2E/DX2 ! ! D89 D(31,10,21,7) 74.1148 estimate D2E/DX2 ! ! D90 D(36,18,23,19) 55.3266 estimate D2E/DX2 ! ! D91 D(36,18,23,20) 172.9671 estimate D2E/DX2 ! ! D92 D(36,18,23,22) -65.6712 estimate D2E/DX2 ! ! D93 D(37,19,23,18) 71.0244 estimate D2E/DX2 ! ! D94 D(37,19,23,20) -46.1839 estimate D2E/DX2 ! ! D95 D(37,19,23,22) -167.0337 estimate D2E/DX2 ! ! D96 D(3,22,23,18) 178.8721 estimate D2E/DX2 ! ! D97 D(3,22,23,19) 58.2407 estimate D2E/DX2 ! ! D98 D(3,22,23,20) -61.3695 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 213 maximum allowed number of steps= 222. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.442965 0.000000 3 C 8.081517 5.031946 0.000000 4 C 2.756548 2.140314 6.892106 0.000000 5 C 2.384074 3.535233 8.256030 1.407107 0.000000 6 C 2.353914 2.145938 6.032221 1.394849 2.407839 7 C 6.669251 4.223274 1.545384 5.807769 7.108125 8 C 6.488261 4.449884 2.582474 5.859268 7.101732 9 C 5.147850 3.356146 3.681211 4.494821 5.685819 10 C 4.437792 2.505889 3.664818 3.615830 4.856890 11 N 3.562869 4.288005 9.219808 2.384275 1.310225 12 N 1.360853 4.442814 8.733726 2.374918 1.359732 13 N 1.359002 3.486342 6.733725 2.395403 2.765351 14 N 4.074811 1.346117 6.367503 1.341120 2.520442 15 N 3.651129 1.351345 4.754347 2.218453 3.534937 16 O 6.900373 5.661156 3.440140 6.796029 7.918888 17 O 4.712843 4.223920 4.942937 4.765004 5.706678 18 O 10.334227 7.071573 3.685724 8.876882 10.161066 19 O 10.215680 6.364824 3.000621 8.429198 9.806942 20 O 10.912155 7.697751 3.039411 9.626003 10.985629 21 O 5.698703 2.906195 2.463738 4.520294 5.847478 22 O 8.568443 5.440405 1.341184 7.286214 8.628506 23 P 9.927775 6.527825 2.503220 8.462365 9.814058 24 H 1.019889 5.405005 8.707390 3.776414 3.300759 25 H 5.456455 1.022420 4.523968 3.120242 4.488766 26 H 8.796263 5.994039 1.095353 7.799505 9.145953 27 H 8.191284 4.709369 1.095345 6.715114 8.112930 28 H 6.746228 4.896280 2.161122 6.241520 7.453517 29 H 7.299956 4.863752 2.626619 6.442375 7.720561 30 H 5.490180 3.078588 3.954774 4.404605 5.634578 31 H 4.114907 3.325682 4.144860 3.951340 5.006792 32 H 3.824967 5.201177 10.101778 3.224322 1.952042 33 H 4.329126 4.118125 9.114456 2.573009 1.957189 34 H 7.801685 6.304741 3.166939 7.594773 8.764615 35 H 3.961761 3.864328 5.601349 4.059180 4.889779 36 H 10.038416 6.723970 4.020362 8.474923 9.723971 37 H 11.065041 7.130182 3.792532 9.212449 10.587780 6 7 8 9 10 6 C 0.000000 7 C 4.772464 0.000000 8 C 4.752115 1.551825 0.000000 9 C 3.406879 2.445552 1.542098 0.000000 10 C 2.482025 2.311483 2.416541 1.540622 0.000000 11 N 3.625869 8.181731 8.222303 6.810351 5.992914 12 N 2.716314 7.431882 7.324397 5.911272 5.142602 13 N 1.357963 5.313777 5.154767 3.852513 3.089142 14 N 2.220846 5.533471 5.705471 4.471111 3.631075 15 N 1.344702 3.600567 3.702959 2.498301 1.435375 16 O 5.547326 2.452034 1.426602 2.494112 3.353317 17 O 3.586274 3.617961 2.484723 1.426001 2.476804 18 O 8.311660 4.763207 6.173100 7.039936 6.421638 19 O 7.968416 4.394899 5.442350 6.269129 6.025436 20 O 8.871398 4.446011 5.480065 6.712473 6.597451 21 O 3.619676 1.432740 2.375009 2.332856 1.433947 22 O 6.521585 2.421210 3.781919 4.728465 4.330488 23 P 7.820941 3.837314 5.081328 6.069977 5.720230 24 H 3.276158 7.236322 6.990017 5.718564 5.101711 25 H 3.134730 4.013275 4.352446 3.518551 2.838337 26 H 6.853615 2.144513 2.759076 4.142827 4.403593 27 H 6.008338 2.142142 2.787241 3.656662 3.798114 28 H 5.099919 1.096807 2.193483 3.086534 2.747457 29 H 5.467742 2.216920 1.094600 2.157832 3.247256 30 H 3.591446 3.043471 2.167527 1.095053 2.169807 31 H 2.643745 2.650823 2.824314 2.171035 1.097973 32 H 4.358509 9.018678 9.013877 7.574823 6.791288 33 H 3.943800 8.205544 8.324852 6.962937 6.127731 34 H 6.371845 2.573789 1.925892 3.298222 4.046586 35 H 2.977818 4.267349 3.296976 1.933561 2.627251 36 H 8.016448 4.945818 6.404135 7.098305 6.330370 37 H 8.799925 5.234062 6.216598 7.071652 6.882868 11 12 13 14 15 11 N 0.000000 12 N 2.302034 0.000000 13 N 4.074493 2.353283 0.000000 14 N 3.030928 3.679525 3.504382 0.000000 15 N 4.602129 4.044590 2.458482 2.239458 0.000000 16 O 9.122356 7.919610 5.626415 6.848865 4.711324 17 O 6.900168 5.642814 3.570083 5.080517 3.180354 18 O 10.904936 10.788460 9.114394 8.176927 7.138534 19 O 10.492453 10.579735 8.949399 7.527948 6.659434 20 O 11.855490 11.527209 9.588582 8.967935 7.602487 21 O 6.862681 6.298102 4.378573 4.189048 2.386882 22 O 9.527119 9.155681 7.261545 6.706717 5.277514 23 P 10.618535 10.435597 8.639523 7.744721 6.556652 24 H 4.372435 2.071589 2.066229 5.092693 4.507022 25 H 5.115708 5.454226 4.448510 2.084941 2.110988 26 H 10.156276 9.541661 7.437921 7.338534 5.614185 27 H 8.988985 8.719531 6.863855 6.030393 4.675687 28 H 8.585114 7.627152 5.423228 6.135959 4.093860 29 H 8.766492 8.046982 5.989300 6.127835 4.355053 30 H 6.631274 6.047980 4.279543 4.156555 2.630694 31 H 6.230430 5.030789 2.786382 4.264594 2.072966 32 H 0.935219 2.468522 4.590024 3.959575 5.432646 33 H 0.934491 3.152735 4.639539 2.781172 4.698254 34 H 9.950403 8.810253 6.509041 7.553059 5.444098 35 H 6.063711 4.809131 2.930975 4.504548 2.862788 36 H 10.398815 10.404007 8.871498 7.741610 6.890027 37 H 11.227736 11.398157 9.805117 8.259635 7.489124 16 17 18 19 20 16 O 0.000000 17 O 2.723204 0.000000 18 O 6.877948 8.338067 0.000000 19 O 6.411199 7.655545 2.348170 0.000000 20 O 5.959410 7.923371 2.328547 2.340894 0.000000 21 O 3.487410 3.596010 5.001201 4.651862 5.262881 22 O 4.551856 6.008620 2.392544 2.372413 2.383406 23 P 5.826888 7.382189 1.440589 1.443389 1.440590 24 H 7.213828 5.088102 11.005438 10.982608 11.524129 25 H 5.688758 4.618705 6.442562 5.523925 7.037489 26 H 3.236624 5.240698 4.089654 3.429680 2.799602 27 H 3.905446 5.003003 4.074042 2.733613 3.443388 28 H 2.488852 3.985023 4.795908 4.927606 4.556086 29 H 2.026172 3.072812 6.304941 5.201658 5.335215 30 H 3.302328 2.044951 7.284125 6.190662 6.940150 31 H 3.326190 2.620252 6.720738 6.659493 6.941829 32 H 9.848987 7.544021 11.795232 11.421883 12.757390 33 H 9.335755 7.219176 10.628299 10.136867 11.646546 34 H 0.981290 3.688412 6.464813 6.049977 5.304662 35 H 3.686312 0.979747 8.860953 8.156892 8.627279 36 H 7.212357 8.417205 0.879533 2.610528 3.152420 37 H 7.156363 8.453399 2.709418 0.879075 2.556739 21 22 23 24 25 21 O 0.000000 22 O 2.943058 0.000000 23 P 4.307321 1.459136 0.000000 24 H 6.389918 9.212777 10.605624 0.000000 25 H 2.780016 4.894808 5.845906 6.407495 0.000000 26 H 3.376240 1.998149 2.819641 9.349725 5.515925 27 H 2.674922 2.002915 2.802765 8.896299 4.046835 28 H 2.050069 2.655303 4.071577 7.201255 4.821527 29 H 3.052970 3.955484 5.055484 7.844288 4.590625 30 H 2.770311 5.033603 6.245718 6.162485 3.086911 31 H 2.056902 4.698329 6.139240 4.616590 3.798969 32 H 7.720875 10.417454 11.526602 4.474349 6.043615 33 H 6.844116 9.366379 10.366476 5.201692 4.812585 34 H 3.864176 4.232570 5.378271 8.121063 6.212757 35 H 3.935091 6.595979 7.967034 4.388263 4.416004 36 H 4.929204 2.720932 2.033164 10.744357 6.102710 37 H 5.521384 3.188265 2.038686 11.843649 6.249004 26 27 28 29 30 26 H 0.000000 27 H 1.775698 0.000000 28 H 2.501853 3.044632 0.000000 29 H 2.626101 2.502869 3.023562 0.000000 30 H 4.468730 3.614650 3.899270 2.278340 0.000000 31 H 4.773743 4.520028 2.637410 3.836848 3.057620 32 H 11.022630 9.891521 9.382014 9.577489 7.421662 33 H 10.090746 8.806413 8.683250 8.796983 6.683675 34 H 2.679314 3.749017 2.505384 2.232433 4.007144 35 H 6.021510 5.572563 4.671776 3.843973 2.248487 36 H 4.607379 4.319865 5.018149 6.594647 7.307157 37 H 4.083794 3.476504 5.759286 5.890040 6.939713 31 32 33 34 35 31 H 0.000000 32 H 6.952628 0.000000 33 H 6.491676 1.616978 0.000000 34 H 4.039195 10.703100 10.119299 0.000000 35 H 2.814526 6.668958 6.426106 4.648563 0.000000 36 H 6.649332 11.283207 10.085064 6.903994 8.853973 37 H 7.533331 12.160163 10.831904 6.741860 8.960430 36 37 36 H 0.000000 37 H 3.003290 0.000000 Framework group C1[X(C10H14N5O7P)] Deg. of freedom 105 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.997388 0.651070 1.321735 2 6 0 1.693509 -1.243843 -0.965978 3 6 0 -2.926870 0.621773 -0.264518 4 6 0 3.723853 -1.186069 -0.291209 5 6 0 5.085954 -1.346435 0.023298 6 6 0 3.040570 -0.095922 0.247593 7 6 0 -1.570064 1.136185 0.267148 8 6 0 -0.982929 2.290941 -0.587236 9 6 0 0.485027 1.884106 -0.827355 10 6 0 0.707425 0.748810 0.190072 11 7 0 5.797148 -2.357280 -0.411542 12 7 0 5.677720 -0.413452 0.815907 13 7 0 3.676621 0.804335 1.040714 14 7 0 2.871147 -1.890526 -1.049653 15 7 0 1.761985 -0.158219 -0.164189 16 8 0 -1.142783 3.543219 0.077174 17 8 0 1.408192 2.960511 -0.677026 18 8 0 -4.978015 -2.047150 1.236885 19 8 0 -4.654335 -1.698297 -1.062557 20 8 0 -5.830708 -0.133369 0.220770 21 8 0 -0.573410 0.107020 0.251484 22 8 0 -3.471809 -0.346118 0.487148 23 15 0 -4.721600 -1.052687 0.226642 24 1 0 5.473949 1.332110 1.912707 25 1 0 0.853680 -1.557910 -1.457292 26 1 0 -3.605819 1.479961 -0.312898 27 1 0 -2.758441 0.258528 -1.284060 28 1 0 -1.700908 1.453725 1.308798 29 1 0 -1.480934 2.393489 -1.556578 30 1 0 0.592146 1.493405 -1.844713 31 1 0 0.918701 1.176776 1.178886 32 1 0 6.718203 -2.381275 -0.251178 33 1 0 5.389099 -3.058595 -0.875146 34 1 0 -2.113110 3.650406 0.176705 35 1 0 2.292063 2.571875 -0.843275 36 1 0 -4.449136 -2.744957 1.320141 37 1 0 -5.378091 -2.021460 -1.442710 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4766096 0.1024163 0.0893748 377 basis functions, 724 primitive gaussians, 377 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2193.4979658390 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1531.06425412 A.U. after 15 cycles Convg = 0.7368D-08 -V/T = 2.0060 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.20711 -19.20120 -19.19789 -19.19201 -19.18281 Alpha occ. eigenvalues -- -19.16198 -19.15910 -19.04534 -14.41843 -14.35341 Alpha occ. eigenvalues -- -14.33034 -14.32133 -14.31716 -10.29975 -10.27527 Alpha occ. eigenvalues -- -10.27476 -10.26588 -10.26385 -10.26209 -10.25818 Alpha occ. eigenvalues -- -10.25806 -10.24870 -10.21033 -6.66876 -4.83250 Alpha occ. eigenvalues -- -4.83175 -4.82824 -1.18909 -1.12077 -1.11015 Alpha occ. eigenvalues -- -1.08612 -1.05111 -1.03713 -1.02348 -0.98758 Alpha occ. eigenvalues -- -0.93761 -0.93201 -0.91195 -0.84816 -0.80913 Alpha occ. eigenvalues -- -0.78232 -0.76912 -0.74153 -0.69169 -0.68133 Alpha occ. eigenvalues -- -0.66243 -0.65486 -0.65206 -0.61199 -0.60828 Alpha occ. eigenvalues -- -0.58997 -0.58301 -0.57409 -0.55027 -0.53901 Alpha occ. eigenvalues -- -0.53101 -0.51547 -0.50787 -0.49808 -0.48453 Alpha occ. eigenvalues -- -0.47816 -0.47388 -0.46943 -0.46740 -0.45658 Alpha occ. eigenvalues -- -0.45077 -0.44769 -0.43824 -0.42606 -0.41231 Alpha occ. eigenvalues -- -0.39961 -0.39046 -0.38929 -0.37797 -0.36093 Alpha occ. eigenvalues -- -0.36025 -0.35336 -0.33726 -0.32352 -0.31000 Alpha occ. eigenvalues -- -0.30312 -0.29640 -0.28132 -0.27661 -0.27369 Alpha occ. eigenvalues -- -0.26263 -0.25518 -0.24804 -0.22826 -0.21602 Alpha virt. eigenvalues -- -0.02759 0.00203 0.02369 0.03814 0.04595 Alpha virt. eigenvalues -- 0.06655 0.08028 0.08429 0.09555 0.10237 Alpha virt. eigenvalues -- 0.11304 0.11962 0.13498 0.13776 0.13966 Alpha virt. eigenvalues -- 0.14825 0.15157 0.16042 0.16428 0.16974 Alpha virt. eigenvalues -- 0.17828 0.18545 0.19958 0.20583 0.20946 Alpha virt. eigenvalues -- 0.21911 0.22324 0.23079 0.24062 0.24866 Alpha virt. eigenvalues -- 0.25707 0.27099 0.27528 0.29044 0.30702 Alpha virt. eigenvalues -- 0.32576 0.33113 0.34093 0.34162 0.36348 Alpha virt. eigenvalues -- 0.37440 0.37862 0.39383 0.39848 0.43271 Alpha virt. eigenvalues -- 0.43969 0.45871 0.48993 0.50390 0.52067 Alpha virt. eigenvalues -- 0.52653 0.53552 0.55557 0.55937 0.56228 Alpha virt. eigenvalues -- 0.56850 0.57508 0.58603 0.59054 0.59438 Alpha virt. eigenvalues -- 0.60446 0.60477 0.61477 0.61974 0.62645 Alpha virt. eigenvalues -- 0.63194 0.65659 0.66245 0.68008 0.68543 Alpha virt. eigenvalues -- 0.69721 0.69905 0.70766 0.71103 0.73468 Alpha virt. eigenvalues -- 0.74260 0.74407 0.76120 0.76948 0.77668 Alpha virt. eigenvalues -- 0.78495 0.79593 0.80043 0.81058 0.82198 Alpha virt. eigenvalues -- 0.82714 0.83450 0.83869 0.84325 0.85573 Alpha virt. eigenvalues -- 0.86030 0.87555 0.88133 0.88576 0.89478 Alpha virt. eigenvalues -- 0.90440 0.90797 0.91252 0.91816 0.92762 Alpha virt. eigenvalues -- 0.93458 0.93844 0.95002 0.95963 0.96624 Alpha virt. eigenvalues -- 0.97612 0.98389 0.99136 0.99588 0.99869 Alpha virt. eigenvalues -- 1.00341 1.03025 1.03655 1.04684 1.06112 Alpha virt. eigenvalues -- 1.07161 1.07766 1.08627 1.08923 1.09596 Alpha virt. eigenvalues -- 1.12644 1.13227 1.14862 1.16486 1.17393 Alpha virt. eigenvalues -- 1.18126 1.20257 1.22428 1.24163 1.25420 Alpha virt. eigenvalues -- 1.26670 1.27660 1.27844 1.28955 1.29383 Alpha virt. eigenvalues -- 1.31823 1.32619 1.33194 1.34346 1.34711 Alpha virt. eigenvalues -- 1.35239 1.36687 1.37490 1.38224 1.39334 Alpha virt. eigenvalues -- 1.40280 1.42267 1.44691 1.46457 1.47223 Alpha virt. eigenvalues -- 1.47507 1.49456 1.53542 1.53664 1.54983 Alpha virt. eigenvalues -- 1.57666 1.58742 1.59684 1.60204 1.61963 Alpha virt. eigenvalues -- 1.62102 1.64658 1.66215 1.67405 1.68043 Alpha virt. eigenvalues -- 1.69336 1.70789 1.71907 1.72286 1.73388 Alpha virt. eigenvalues -- 1.74889 1.75248 1.77128 1.78710 1.79704 Alpha virt. eigenvalues -- 1.80508 1.82028 1.82408 1.83898 1.85207 Alpha virt. eigenvalues -- 1.85830 1.87633 1.89329 1.89776 1.90151 Alpha virt. eigenvalues -- 1.91427 1.93329 1.93716 1.94364 1.96105 Alpha virt. eigenvalues -- 1.97551 1.99887 2.01073 2.02457 2.04265 Alpha virt. eigenvalues -- 2.05217 2.06735 2.07581 2.08648 2.11271 Alpha virt. eigenvalues -- 2.12607 2.15100 2.15510 2.17032 2.18028 Alpha virt. eigenvalues -- 2.19943 2.20278 2.21606 2.22369 2.23554 Alpha virt. eigenvalues -- 2.23896 2.24941 2.25780 2.28108 2.29652 Alpha virt. eigenvalues -- 2.30828 2.32647 2.34124 2.35611 2.36708 Alpha virt. eigenvalues -- 2.37956 2.38867 2.40189 2.43399 2.44317 Alpha virt. eigenvalues -- 2.45469 2.46936 2.48694 2.49862 2.50541 Alpha virt. eigenvalues -- 2.51298 2.53280 2.54593 2.55251 2.58667 Alpha virt. eigenvalues -- 2.59709 2.61920 2.64711 2.66088 2.66553 Alpha virt. eigenvalues -- 2.68797 2.70204 2.71554 2.73044 2.74983 Alpha virt. eigenvalues -- 2.76845 2.78010 2.79200 2.80838 2.82073 Alpha virt. eigenvalues -- 2.83773 2.85451 2.90346 2.91576 2.92038 Alpha virt. eigenvalues -- 2.96581 2.99325 3.00172 3.00939 3.04235 Alpha virt. eigenvalues -- 3.08648 3.23916 3.34025 3.43085 3.48486 Alpha virt. eigenvalues -- 3.68262 3.69899 3.82821 3.89225 3.94425 Alpha virt. eigenvalues -- 3.99017 4.00943 4.04356 4.07805 4.08230 Alpha virt. eigenvalues -- 4.14229 4.19288 4.24091 4.25915 4.30021 Alpha virt. eigenvalues -- 4.34720 4.41471 4.46898 4.47240 4.58481 Alpha virt. eigenvalues -- 4.71691 4.76647 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.179838 2 C 0.202081 3 C -0.050215 4 C 0.222278 5 C 0.476647 6 C 0.495765 7 C 0.109328 8 C 0.071239 9 C 0.114503 10 C 0.262708 11 N -0.728453 12 N -0.537041 13 N -0.549241 14 N -0.548302 15 N -0.491588 16 O -0.606253 17 O -0.605625 18 O -0.476000 19 O -0.527507 20 O -0.587348 21 O -0.531041 22 O -0.368473 23 P 0.804977 24 H 0.165716 25 H 0.172443 26 H 0.167856 27 H 0.156154 28 H 0.161965 29 H 0.139991 30 H 0.136453 31 H 0.192393 32 H 0.342279 33 H 0.351118 34 H 0.396752 35 H 0.406232 36 H 0.429675 37 H 0.448694 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.345554 2 C 0.374524 3 C 0.273795 4 C 0.222278 5 C 0.476647 6 C 0.495765 7 C 0.271293 8 C 0.211231 9 C 0.250955 10 C 0.455101 11 N -0.035056 12 N -0.537041 13 N -0.549241 14 N -0.548302 15 N -0.491588 16 O -0.209500 17 O -0.199393 18 O -0.046325 19 O -0.078813 20 O -0.587348 21 O -0.531041 22 O -0.368473 23 P 0.804977 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 H 0.000000 35 H 0.000000 36 H 0.000000 37 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 11159.4133 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0381 Y= -5.0029 Z= -3.0391 Tot= 5.9450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.191459989 RMS 0.029306300 Step number 1 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00300 0.00967 0.01224 0.01340 Eigenvalues --- 0.01348 0.01824 0.02106 0.02170 0.02222 Eigenvalues --- 0.02226 0.02267 0.02308 0.02359 0.02384 Eigenvalues --- 0.02396 0.02470 0.02879 0.02880 0.03025 Eigenvalues --- 0.03590 0.04225 0.04854 0.04862 0.04988 Eigenvalues --- 0.05188 0.05276 0.05282 0.05485 0.05522 Eigenvalues --- 0.05820 0.06047 0.06099 0.06350 0.07736 Eigenvalues --- 0.08524 0.10566 0.11863 0.13015 0.13471 Eigenvalues --- 0.14138 0.15041 0.15322 0.15732 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16725 0.19061 0.20235 Eigenvalues --- 0.22136 0.22547 0.22682 0.23226 0.23653 Eigenvalues --- 0.24996 0.24997 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25846 0.27230 0.28010 0.28047 Eigenvalues --- 0.33907 0.34038 0.34201 0.34202 0.34235 Eigenvalues --- 0.34286 0.38062 0.38392 0.39878 0.40227 Eigenvalues --- 0.41481 0.41569 0.43248 0.43954 0.44356 Eigenvalues --- 0.49430 0.50185 0.50947 0.51135 0.51434 Eigenvalues --- 0.51932 0.52980 0.53224 0.55700 0.56457 Eigenvalues --- 0.56940 0.61164 0.61343 0.64432 0.77118 Eigenvalues --- 0.77272 0.91973 0.98953 1.00267 1.00267 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Quadratic step=1.114D+00 exceeds max=3.000D-01 adjusted using Lamda=-6.717D-01. Angle between NR and scaled steps= 45.90 degrees. Angle between quadratic step and forces= 12.65 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04464435 RMS(Int)= 0.00045513 Iteration 2 RMS(Cart)= 0.00132506 RMS(Int)= 0.00009690 Iteration 3 RMS(Cart)= 0.00000167 RMS(Int)= 0.00009690 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009690 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57164 -0.01218 0.00000 -0.01074 -0.01069 2.56095 R2 2.56814 -0.02743 0.00000 -0.02347 -0.02340 2.54474 R3 1.92731 0.05342 0.00000 0.04790 0.04790 1.97522 R4 2.54379 -0.02543 0.00000 -0.02126 -0.02128 2.52251 R5 2.55367 0.03358 0.00000 0.02729 0.02729 2.58096 R6 1.93209 0.04849 0.00000 0.04364 0.04364 1.97573 R7 2.92035 -0.01386 0.00000 -0.01455 -0.01455 2.90580 R8 2.53447 0.06311 0.00000 0.05085 0.05085 2.58532 R9 2.06992 0.00307 0.00000 0.00303 0.00303 2.07295 R10 2.06990 0.00305 0.00000 0.00301 0.00301 2.07291 R11 2.65905 0.00462 0.00000 0.00486 0.00479 2.66384 R12 2.63588 0.00508 0.00000 0.00564 0.00560 2.64148 R13 2.53435 0.03783 0.00000 0.03035 0.03034 2.56469 R14 2.47597 0.04751 0.00000 0.03610 0.03610 2.51207 R15 2.56952 -0.02153 0.00000 -0.01786 -0.01787 2.55165 R16 2.56618 -0.02783 0.00000 -0.02318 -0.02316 2.54302 R17 2.54112 0.02518 0.00000 0.02086 0.02087 2.56199 R18 2.93252 0.00047 0.00000 0.00069 0.00068 2.93321 R19 2.70749 0.00179 0.00000 0.00148 0.00148 2.70896 R20 2.07267 0.00190 0.00000 0.00188 0.00188 2.07454 R21 2.91414 -0.00478 0.00000 -0.00463 -0.00463 2.90952 R22 2.69589 -0.00055 0.00000 -0.00051 -0.00051 2.69538 R23 2.06849 0.00362 0.00000 0.00356 0.00356 2.07206 R24 2.91135 0.00039 0.00000 0.00049 0.00049 2.91184 R25 2.69475 -0.00795 0.00000 -0.00731 -0.00731 2.68744 R26 2.06935 0.00300 0.00000 0.00296 0.00296 2.07231 R27 2.71247 0.00394 0.00000 0.00367 0.00367 2.71614 R28 2.70977 -0.00761 0.00000 -0.00751 -0.00750 2.70227 R29 2.07487 -0.00064 0.00000 -0.00063 -0.00063 2.07424 R30 1.76731 0.08478 0.00000 0.06607 0.06607 1.83337 R31 1.76593 0.08555 0.00000 0.06657 0.06657 1.83250 R32 1.85437 -0.01020 0.00000 -0.00862 -0.00862 1.84575 R33 1.85145 -0.00763 0.00000 -0.00643 -0.00643 1.84502 R34 2.72232 0.19020 0.00000 0.11359 0.11359 2.83591 R35 1.66208 0.12186 0.00000 0.08446 0.08446 1.74654 R36 2.72761 0.19146 0.00000 0.11525 0.11525 2.84286 R37 1.66121 0.11605 0.00000 0.08035 0.08035 1.74156 R38 2.72232 0.07245 0.00000 0.04327 0.04327 2.76559 R39 2.75737 0.14797 0.00000 0.09298 0.09298 2.85035 A1 2.09119 0.04540 0.00000 0.04926 0.04937 2.14056 A2 2.09917 -0.02286 0.00000 -0.02482 -0.02488 2.07430 A3 2.09282 -0.02254 0.00000 -0.02444 -0.02450 2.06832 A4 1.95896 0.00527 0.00000 0.00520 0.00517 1.96413 A5 2.14262 0.00256 0.00000 0.00364 0.00366 2.14628 A6 2.18159 -0.00782 0.00000 -0.00884 -0.00883 2.17277 A7 1.98683 -0.01194 0.00000 -0.01340 -0.01339 1.97344 A8 1.87403 0.00322 0.00000 0.00351 0.00350 1.87753 A9 1.87089 0.00404 0.00000 0.00468 0.00468 1.87557 A10 1.91593 0.00265 0.00000 0.00270 0.00269 1.91862 A11 1.92284 0.00437 0.00000 0.00505 0.00506 1.92790 A12 1.89022 -0.00206 0.00000 -0.00221 -0.00223 1.88800 A13 2.06795 -0.01372 0.00000 -0.01354 -0.01367 2.05428 A14 2.32131 -0.00300 0.00000 -0.00445 -0.00438 2.31694 A15 1.89391 0.01672 0.00000 0.01799 0.01805 1.91196 A16 2.14027 0.00079 0.00000 0.00035 0.00039 2.14066 A17 2.06392 -0.00170 0.00000 -0.00083 -0.00092 2.06299 A18 2.07899 0.00092 0.00000 0.00049 0.00053 2.07952 A19 2.11098 0.02852 0.00000 0.03092 0.03087 2.14185 A20 1.88733 -0.02105 0.00000 -0.02178 -0.02174 1.86559 A21 2.28487 -0.00747 0.00000 -0.00915 -0.00913 2.27574 A22 1.97193 -0.00108 0.00000 -0.00106 -0.00105 1.97088 A23 1.94752 -0.00686 0.00000 -0.00833 -0.00832 1.93920 A24 1.89480 0.00447 0.00000 0.00528 0.00528 1.90008 A25 1.83932 0.00798 0.00000 0.00937 0.00936 1.84869 A26 1.93112 -0.00488 0.00000 -0.00612 -0.00612 1.92500 A27 1.87689 0.00024 0.00000 0.00072 0.00073 1.87762 A28 1.82304 -0.00564 0.00000 -0.00653 -0.00653 1.81651 A29 1.93306 0.00766 0.00000 0.00922 0.00918 1.94224 A30 1.96616 -0.00226 0.00000 -0.00319 -0.00320 1.96296 A31 1.99409 -0.00597 0.00000 -0.00792 -0.00788 1.98620 A32 1.89644 0.00254 0.00000 0.00287 0.00286 1.89930 A33 1.85377 0.00333 0.00000 0.00506 0.00506 1.85884 A34 1.80184 -0.00020 0.00000 -0.00036 -0.00037 1.80147 A35 1.98308 -0.00412 0.00000 -0.00496 -0.00496 1.97811 A36 1.90912 -0.00088 0.00000 -0.00151 -0.00150 1.90762 A37 1.97488 0.00393 0.00000 0.00454 0.00455 1.97943 A38 1.91400 -0.00390 0.00000 -0.00476 -0.00478 1.90922 A39 1.87961 0.00467 0.00000 0.00638 0.00638 1.88600 A40 1.99185 0.00484 0.00000 0.00567 0.00570 1.99756 A41 1.80201 0.00625 0.00000 0.00703 0.00704 1.80905 A42 1.91271 -0.00342 0.00000 -0.00378 -0.00380 1.90891 A43 1.96491 -0.01300 0.00000 -0.01561 -0.01562 1.94929 A44 1.90414 -0.00007 0.00000 -0.00040 -0.00039 1.90374 A45 1.88364 0.00579 0.00000 0.00761 0.00761 1.89124 A46 2.09147 -0.00139 0.00000 -0.00167 -0.00167 2.08980 A47 2.10206 0.00028 0.00000 0.00033 0.00033 2.10240 A48 2.08961 0.00111 0.00000 0.00134 0.00134 2.09095 A49 2.13629 -0.01705 0.00000 -0.01942 -0.01937 2.11692 A50 2.09580 -0.04145 0.00000 -0.04639 -0.04628 2.04952 A51 1.84288 -0.00729 0.00000 -0.00881 -0.00887 1.83401 A52 1.84117 0.00640 0.00000 0.00747 0.00747 1.84864 A53 2.23555 -0.00324 0.00000 -0.00378 -0.00378 2.23177 A54 2.20646 -0.00316 0.00000 -0.00369 -0.00369 2.20277 A55 1.82753 0.00695 0.00000 0.00836 0.00836 1.83589 A56 1.84078 0.00608 0.00000 0.00730 0.00730 1.84809 A57 2.10254 0.01138 0.00000 0.01369 0.01369 2.11623 A58 2.10867 -0.00396 0.00000 -0.00476 -0.00476 2.10391 A59 1.87583 -0.01028 0.00000 -0.01187 -0.01187 1.86396 A60 2.21107 0.00331 0.00000 0.00359 0.00359 2.21466 A61 1.90274 0.00347 0.00000 0.00218 0.00136 1.90410 A62 1.88215 0.01411 0.00000 0.01807 0.01802 1.90017 A63 1.94071 -0.02500 0.00000 -0.03019 -0.03057 1.91014 A64 1.89407 0.01893 0.00000 0.02374 0.02371 1.91778 A65 1.91361 -0.02549 0.00000 -0.03055 -0.03094 1.88267 A66 1.92959 0.01558 0.00000 0.01868 0.01895 1.94855 D1 0.00389 0.00039 0.00000 0.00051 0.00051 0.00440 D2 -3.14094 0.00041 0.00000 0.00059 0.00058 -3.14035 D3 -0.01022 0.00016 0.00000 0.00028 0.00027 -0.00995 D4 3.13460 0.00013 0.00000 0.00020 0.00019 3.13479 D5 -0.01408 0.00069 0.00000 0.00099 0.00099 -0.01310 D6 3.13277 0.00066 0.00000 0.00088 0.00086 3.13364 D7 0.02810 -0.00113 0.00000 -0.00171 -0.00173 0.02637 D8 -3.11111 -0.00091 0.00000 -0.00140 -0.00141 -3.11252 D9 -3.11890 -0.00105 0.00000 -0.00155 -0.00156 -3.12046 D10 0.02507 -0.00083 0.00000 -0.00123 -0.00124 0.02383 D11 -3.10445 0.00409 0.00000 0.00520 0.00519 -3.09925 D12 1.10989 -0.00062 0.00000 -0.00028 -0.00028 1.10961 D13 -0.95554 0.00035 0.00000 0.00047 0.00047 -0.95507 D14 -0.98001 0.00209 0.00000 0.00253 0.00253 -0.97748 D15 -3.04886 -0.00262 0.00000 -0.00294 -0.00295 -3.05180 D16 1.16890 -0.00164 0.00000 -0.00220 -0.00220 1.16670 D17 1.04778 0.00333 0.00000 0.00406 0.00406 1.05184 D18 -1.02107 -0.00138 0.00000 -0.00142 -0.00141 -1.02249 D19 -3.08650 -0.00041 0.00000 -0.00067 -0.00066 -3.08716 D20 -3.11093 -0.00090 0.00000 -0.00127 -0.00126 -3.11219 D21 1.07120 0.00111 0.00000 0.00132 0.00133 1.07253 D22 -1.00890 -0.00069 0.00000 -0.00075 -0.00075 -1.00965 D23 3.11230 0.00060 0.00000 0.00082 0.00083 3.11313 D24 -0.02379 0.00020 0.00000 0.00024 0.00025 -0.02354 D25 -0.03442 0.00079 0.00000 0.00113 0.00113 -0.03329 D26 3.11268 0.00038 0.00000 0.00055 0.00055 3.11323 D27 0.01812 0.00041 0.00000 0.00058 0.00061 0.01873 D28 -3.12271 -0.00104 0.00000 -0.00145 -0.00145 -3.12416 D29 -3.11952 0.00031 0.00000 0.00039 0.00041 -3.11910 D30 0.02284 -0.00115 0.00000 -0.00165 -0.00164 0.02120 D31 3.14090 0.00003 0.00000 0.00004 0.00005 3.14096 D32 -0.00544 0.00014 0.00000 0.00026 0.00027 -0.00517 D33 3.03425 0.00164 0.00000 0.00233 0.00233 3.03658 D34 -0.11616 0.00161 0.00000 0.00229 0.00229 -0.11387 D35 -0.11289 0.00203 0.00000 0.00291 0.00291 -0.10999 D36 3.01988 0.00201 0.00000 0.00287 0.00287 3.02275 D37 0.01331 -0.00026 0.00000 -0.00043 -0.00043 0.01288 D38 -3.12298 -0.00065 0.00000 -0.00099 -0.00099 -3.12396 D39 -0.00105 -0.00076 0.00000 -0.00103 -0.00104 -0.00209 D40 3.13959 0.00106 0.00000 0.00153 0.00154 3.14113 D41 -0.03012 0.00169 0.00000 0.00233 0.00231 -0.02781 D42 3.10914 0.00147 0.00000 0.00202 0.00200 3.11114 D43 3.11233 0.00002 0.00000 -0.00000 0.00002 3.11235 D44 -0.03159 -0.00019 0.00000 -0.00031 -0.00029 -0.03188 D45 -2.30445 0.00170 0.00000 0.00210 0.00209 -2.30236 D46 1.82402 0.00815 0.00000 0.01057 0.01058 1.83460 D47 -0.24940 0.00017 0.00000 -0.00006 -0.00005 -0.24945 D48 -0.17368 -0.00204 0.00000 -0.00253 -0.00253 -0.17621 D49 -2.32841 0.00440 0.00000 0.00595 0.00597 -2.32244 D50 1.88136 -0.00358 0.00000 -0.00468 -0.00466 1.87670 D51 1.85011 0.00026 0.00000 0.00050 0.00048 1.85059 D52 -0.30462 0.00670 0.00000 0.00897 0.00898 -0.29564 D53 -2.37803 -0.00128 0.00000 -0.00166 -0.00165 -2.37969 D54 2.71645 0.00111 0.00000 0.00156 0.00155 2.71800 D55 0.57000 0.00126 0.00000 0.00164 0.00166 0.57166 D56 -1.49062 0.00274 0.00000 0.00363 0.00363 -1.48699 D57 -0.24497 0.00086 0.00000 0.00089 0.00090 -0.24407 D58 -2.39064 -0.00150 0.00000 -0.00164 -0.00165 -2.39229 D59 1.79174 -0.00410 0.00000 -0.00543 -0.00543 1.78631 D60 1.86977 0.00307 0.00000 0.00331 0.00334 1.87310 D61 -0.27591 0.00071 0.00000 0.00078 0.00079 -0.27511 D62 -2.37671 -0.00190 0.00000 -0.00300 -0.00299 -2.37970 D63 -2.34725 0.00530 0.00000 0.00673 0.00675 -2.34050 D64 1.79026 0.00294 0.00000 0.00420 0.00421 1.79447 D65 -0.31054 0.00033 0.00000 0.00042 0.00042 -0.31012 D66 -1.06441 -0.00390 0.00000 -0.00495 -0.00500 -1.06941 D67 -3.11712 0.00187 0.00000 0.00215 0.00216 -3.11497 D68 1.07579 -0.00004 0.00000 -0.00021 -0.00018 1.07562 D69 2.72082 -0.00455 0.00000 -0.00606 -0.00604 2.71478 D70 0.58235 0.00449 0.00000 0.00519 0.00520 0.58755 D71 -1.42122 -0.00381 0.00000 -0.00543 -0.00541 -1.42663 D72 -1.41125 -0.00752 0.00000 -0.00982 -0.00981 -1.42106 D73 2.73346 0.00151 0.00000 0.00143 0.00143 2.73489 D74 0.72990 -0.00679 0.00000 -0.00919 -0.00918 0.72072 D75 0.68757 -0.00171 0.00000 -0.00203 -0.00203 0.68554 D76 -1.45090 0.00732 0.00000 0.00922 0.00921 -1.44169 D77 2.82872 -0.00098 0.00000 -0.00140 -0.00140 2.82732 D78 3.13046 -0.00113 0.00000 -0.00174 -0.00175 3.12872 D79 1.08297 -0.00075 0.00000 -0.00100 -0.00098 1.08199 D80 -1.03534 -0.00158 0.00000 -0.00232 -0.00234 -1.03768 D81 -1.48819 -0.00182 0.00000 -0.00210 -0.00209 -1.49028 D82 1.65625 -0.00157 0.00000 -0.00174 -0.00172 1.65453 D83 0.55855 0.00035 0.00000 -0.00021 -0.00024 0.55831 D84 -2.58019 0.00060 0.00000 0.00015 0.00012 -2.58006 D85 2.64918 -0.00070 0.00000 -0.00086 -0.00085 2.64833 D86 -0.48956 -0.00046 0.00000 -0.00050 -0.00048 -0.49005 D87 -0.73082 -0.00055 0.00000 -0.00089 -0.00091 -0.73173 D88 -2.88718 -0.00329 0.00000 -0.00369 -0.00368 -2.89086 D89 1.29355 0.00097 0.00000 0.00136 0.00141 1.29496 D90 0.96563 -0.02535 0.00000 -0.03105 -0.03102 0.93461 D91 3.01885 0.00692 0.00000 0.00845 0.00860 3.02745 D92 -1.14618 0.02001 0.00000 0.02477 0.02459 -1.12159 D93 1.23961 0.02668 0.00000 0.03314 0.03313 1.27274 D94 -0.80606 -0.00269 0.00000 -0.00294 -0.00313 -0.80920 D95 -2.91529 -0.01799 0.00000 -0.02194 -0.02174 -2.93702 D96 3.12191 -0.01201 0.00000 -0.01546 -0.01491 3.10700 D97 1.01649 0.01662 0.00000 0.02149 0.02095 1.03744 D98 -1.07110 -0.00034 0.00000 -0.00015 -0.00015 -1.07125 Item Value Threshold Converged? Maximum Force 0.191460 0.002500 NO RMS Force 0.029306 0.001667 NO Maximum Displacement 0.245633 0.010000 NO RMS Displacement 0.045172 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.412530 0.000000 3 C 8.033189 5.000159 0.000000 4 C 2.721628 2.136936 6.854671 0.000000 5 C 2.358094 3.533250 8.222770 1.409642 0.000000 6 C 2.300830 2.172363 6.016712 1.397812 2.402695 7 C 6.635845 4.210222 1.537682 5.786124 7.090986 8 C 6.470338 4.455997 2.575469 5.855254 7.101783 9 C 5.127900 3.372754 3.666148 4.497255 5.690726 10 C 4.410917 2.518224 3.643467 3.612728 4.856682 11 N 3.560380 4.295026 9.197409 2.403369 1.329329 12 N 1.355196 4.436976 8.702055 2.368395 1.350275 13 N 1.346617 3.498437 6.703331 2.407960 2.782991 14 N 4.056188 1.334857 6.323928 1.357178 2.535020 15 N 3.613118 1.365785 4.727993 2.212044 3.530737 16 O 6.887977 5.667027 3.446210 6.791205 7.918453 17 O 4.716426 4.250618 4.923988 4.784084 5.729620 18 O 10.273340 7.044685 3.781359 8.827724 10.105004 19 O 10.161892 6.309650 3.073280 8.369658 9.746227 20 O 10.940648 7.728600 3.139262 9.653142 11.014876 21 O 5.659605 2.891582 2.450938 4.496577 5.827873 22 O 8.511200 5.402948 1.368095 7.240077 8.584468 23 P 9.909575 6.523071 2.573756 8.450102 9.802084 24 H 1.045239 5.400961 8.681989 3.766797 3.292445 25 H 5.447646 1.045511 4.471534 3.143127 4.512830 26 H 8.760748 5.969707 1.096955 7.770686 9.122044 27 H 8.140403 4.676230 1.096937 6.677546 8.078832 28 H 6.717741 4.885735 2.159017 6.221469 7.438122 29 H 7.281703 4.866882 2.618593 6.437869 7.720248 30 H 5.462194 3.089635 3.936284 4.402363 5.634306 31 H 4.097111 3.339053 4.128952 3.951226 5.009830 32 H 3.844095 5.242282 10.112778 3.273761 1.996942 33 H 4.351918 4.122861 9.087991 2.607636 2.003588 34 H 7.784864 6.312218 3.190765 7.589322 8.762573 35 H 3.963918 3.905663 5.584984 4.091351 4.922616 36 H 9.934232 6.666658 4.124668 8.385379 9.622517 37 H 11.045508 7.103193 3.909594 9.180182 10.552312 6 7 8 9 10 6 C 0.000000 7 C 4.767793 0.000000 8 C 4.761068 1.552187 0.000000 9 C 3.419394 2.437714 1.539649 0.000000 10 C 2.491226 2.298826 2.414468 1.540879 0.000000 11 N 3.641890 8.178404 8.237602 6.831822 6.009496 12 N 2.698106 7.415776 7.324367 5.913048 5.139273 13 N 1.345706 5.293834 5.146472 3.845882 3.079983 14 N 2.250614 5.511014 5.703445 4.480585 3.635964 15 N 1.355747 3.586182 3.703815 2.504725 1.437317 16 O 5.550478 2.459848 1.426333 2.485445 3.347806 17 O 3.606310 3.606093 2.475435 1.422132 2.477547 18 O 8.297514 4.823274 6.247186 7.090038 6.437256 19 O 7.954477 4.446449 5.503466 6.304186 6.035710 20 O 8.931131 4.534315 5.578356 6.799310 6.663971 21 O 3.616228 1.433522 2.384341 2.336487 1.429978 22 O 6.500151 2.425866 3.794369 4.728117 4.312600 23 P 7.840894 3.891051 5.143665 6.120187 5.750388 24 H 3.246916 7.223021 6.988600 5.713958 5.093308 25 H 3.180602 3.987721 4.348584 3.534056 2.853350 26 H 6.845755 2.141590 2.753853 4.132154 4.388136 27 H 5.995998 2.140107 2.786175 3.646529 3.781625 28 H 5.092877 1.097802 2.190092 3.076386 2.733966 29 H 5.478896 2.216414 1.096486 2.159192 3.246134 30 H 3.602438 3.033338 2.165428 1.096617 2.167688 31 H 2.648482 2.643092 2.822566 2.168219 1.097640 32 H 4.398774 9.046937 9.059211 7.624707 6.837069 33 H 3.981053 8.204088 8.345048 6.993039 6.153191 34 H 6.374848 2.590878 1.928322 3.291537 4.042576 35 H 3.005041 4.257392 3.289693 1.932849 2.632862 36 H 7.966375 5.003062 6.474718 7.135500 6.326187 37 H 8.820281 5.330967 6.323310 7.149329 6.934269 11 12 13 14 15 11 N 0.000000 12 N 2.310600 0.000000 13 N 4.111296 2.370402 0.000000 14 N 3.050773 3.687162 3.530659 0.000000 15 N 4.614777 4.034638 2.452228 2.246044 0.000000 16 O 9.138564 7.920754 5.613921 6.848392 4.709128 17 O 6.941013 5.664429 3.575928 5.107858 3.193826 18 O 10.847330 10.734610 9.086234 8.120930 7.127951 19 O 10.424473 10.529827 8.930523 7.444649 6.638790 20 O 11.885881 11.564311 9.638279 8.978927 7.653331 21 O 6.856260 6.278465 4.360995 4.164683 2.372700 22 O 9.491516 9.113288 7.225841 6.653976 5.248516 23 P 10.608345 10.428329 8.647416 7.719106 6.570001 24 H 4.382331 2.072678 2.061407 5.099742 4.492219 25 H 5.146833 5.472690 4.477225 2.096193 2.139078 26 H 10.143229 9.520948 7.415880 7.302873 5.595264 27 H 8.963851 8.686342 6.836285 5.983927 4.652009 28 H 8.584685 7.613652 5.401933 6.117346 4.079388 29 H 8.779751 8.046784 5.983586 6.121979 4.356428 30 H 6.645911 6.043316 4.271998 4.159260 2.633646 31 H 6.251446 5.032586 2.776190 4.274538 2.074112 32 H 0.970180 2.493515 4.647518 4.014226 5.475257 33 H 0.969718 3.192226 4.698929 2.796481 4.720557 34 H 9.965216 8.808134 6.493269 7.552372 5.443111 35 H 6.115607 4.835000 2.939442 4.549643 2.886126 36 H 10.292531 10.303776 8.807249 7.648214 6.850469 37 H 11.178277 11.377436 9.823577 8.198568 7.504054 16 17 18 19 20 16 O 0.000000 17 O 2.702457 0.000000 18 O 6.962673 8.381213 0.000000 19 O 6.494037 7.690714 2.447954 0.000000 20 O 6.072834 8.008559 2.411358 2.429474 0.000000 21 O 3.497993 3.596610 5.024709 4.664612 5.329860 22 O 4.574059 6.003219 2.456444 2.435318 2.458703 23 P 5.899687 7.428526 1.500700 1.504379 1.463488 24 H 7.213567 5.099603 10.968598 10.961008 11.578534 25 H 5.686645 4.645936 6.403015 5.436571 7.039198 26 H 3.247673 5.226033 4.197002 3.517156 2.906450 27 H 3.914821 4.989352 4.174904 2.794800 3.536809 28 H 2.492812 3.969172 4.844664 4.985189 4.640807 29 H 2.031074 3.069066 6.394038 5.265693 5.434167 30 H 3.296631 2.047427 7.336722 6.213724 7.022549 31 H 3.320036 2.616478 6.729817 6.678503 7.010766 32 H 9.893069 7.609987 11.767966 11.389053 12.822505 33 H 9.360471 7.273351 10.557458 10.045641 11.661617 34 H 0.976729 3.665093 6.573594 6.159783 5.434170 35 H 3.663515 0.976344 8.899411 8.187067 8.712150 36 H 7.293579 8.444858 0.924227 2.724527 3.276583 37 H 7.288401 8.532498 2.837231 0.921593 2.668236 21 22 23 24 25 21 O 0.000000 22 O 2.929642 0.000000 23 P 4.340041 1.508338 0.000000 24 H 6.373528 9.179072 10.613191 0.000000 25 H 2.758672 4.838477 5.816378 6.424076 0.000000 26 H 3.369987 2.024365 2.887661 9.336121 5.469329 27 H 2.665282 2.030796 2.872545 8.870016 3.989509 28 H 2.052018 2.655554 4.120011 7.190093 4.801080 29 H 3.059279 3.973148 5.120689 7.844236 4.579432 30 H 2.767551 5.032692 6.293149 6.152609 3.097464 31 H 2.058755 4.681296 6.170070 4.612383 3.816139 32 H 7.746512 10.415033 11.550341 4.493738 6.109550 33 H 6.839189 9.324300 10.342115 5.242129 4.834402 34 H 3.881005 4.272761 5.467770 8.115853 6.210764 35 H 3.938609 6.591493 8.014074 4.393281 4.463005 36 H 4.938560 2.798723 2.131994 10.664599 6.040922 37 H 5.575679 3.294570 2.126431 11.858632 6.187682 26 27 28 29 30 26 H 0.000000 27 H 1.776855 0.000000 28 H 2.502834 3.046545 0.000000 29 H 2.617617 2.499344 3.021345 0.000000 30 H 4.454874 3.598567 3.888941 2.278423 0.000000 31 H 4.763381 4.508988 2.626593 3.836624 3.054209 32 H 11.042926 9.900548 9.411697 9.621925 7.465854 33 H 10.073709 8.774095 8.687420 8.811610 6.703650 34 H 2.708333 3.776107 2.515435 2.242069 4.005161 35 H 6.008537 5.562309 4.656353 3.842467 2.256543 36 H 4.727900 4.430302 5.063716 6.685327 7.347579 37 H 4.218378 3.578612 5.863858 5.998203 7.001827 31 32 33 34 35 31 H 0.000000 32 H 7.000238 0.000000 33 H 6.525606 1.678328 0.000000 34 H 4.031938 10.746082 10.141800 0.000000 35 H 2.810903 6.743167 6.495242 4.624189 0.000000 36 H 6.636203 11.205274 9.965179 7.014830 8.872927 37 H 7.595248 12.145655 10.753255 6.902229 9.032383 36 37 36 H 0.000000 37 H 3.145384 0.000000 Framework group C1[X(C10H14N5O7P)] Deg. of freedom 105 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.973170 0.597077 1.311808 2 6 0 1.673577 -1.232814 -0.976118 3 6 0 -2.899828 0.665893 -0.282964 4 6 0 3.697667 -1.194079 -0.291971 5 6 0 5.059496 -1.375991 0.023337 6 6 0 3.044364 -0.089421 0.261928 7 6 0 -1.553052 1.173750 0.258094 8 6 0 -0.963625 2.337431 -0.583159 9 6 0 0.501357 1.925689 -0.817286 10 6 0 0.710811 0.779935 0.191518 11 7 0 5.767255 -2.408905 -0.423071 12 7 0 5.658602 -0.461649 0.815986 13 7 0 3.667249 0.801790 1.054822 14 7 0 2.829455 -1.894556 -1.064935 15 7 0 1.757442 -0.139724 -0.161570 16 8 0 -1.109990 3.587389 0.088114 17 8 0 1.421007 2.998008 -0.653476 18 8 0 -4.939303 -2.101807 1.291537 19 8 0 -4.613620 -1.747846 -1.108696 20 8 0 -5.886380 -0.160706 0.219240 21 8 0 -0.564796 0.135480 0.239900 22 8 0 -3.447679 -0.323966 0.486271 23 15 0 -4.735547 -1.064771 0.226107 24 1 0 5.475164 1.282443 1.920743 25 1 0 0.806209 -1.532863 -1.476855 26 1 0 -3.582260 1.523411 -0.330516 27 1 0 -2.729554 0.307023 -1.305456 28 1 0 -1.685308 1.487368 1.301799 29 1 0 -1.460274 2.445602 -1.554715 30 1 0 0.610122 1.537331 -1.837049 31 1 0 0.922964 1.201581 1.182487 32 1 0 6.721691 -2.447591 -0.253355 33 1 0 5.334914 -3.127095 -0.910551 34 1 0 -2.073317 3.710985 0.191670 35 1 0 2.306016 2.617856 -0.813136 36 1 0 -4.357025 -2.813343 1.385682 37 1 0 -5.353713 -2.117075 -1.515225 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4618124 0.1028922 0.0893428 377 basis functions, 724 primitive gaussians, 377 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2180.0129468967 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1531.15675377 A.U. after 12 cycles Convg = 0.8539D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.100388598 RMS 0.015467558 Step number 2 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00300 0.00966 0.01224 0.01340 Eigenvalues --- 0.01348 0.01826 0.02105 0.02172 0.02222 Eigenvalues --- 0.02225 0.02267 0.02308 0.02359 0.02385 Eigenvalues --- 0.02395 0.02470 0.02879 0.02880 0.03019 Eigenvalues --- 0.03618 0.04237 0.04849 0.04932 0.05004 Eigenvalues --- 0.05209 0.05277 0.05295 0.05485 0.05522 Eigenvalues --- 0.05848 0.06024 0.06090 0.06294 0.07732 Eigenvalues --- 0.08538 0.10527 0.11789 0.13476 0.13556 Eigenvalues --- 0.14091 0.15009 0.15392 0.15415 0.15929 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16058 0.16795 0.19054 0.20192 Eigenvalues --- 0.22086 0.22378 0.22528 0.23422 0.23632 Eigenvalues --- 0.24865 0.24997 0.24999 0.25000 0.25000 Eigenvalues --- 0.25346 0.25818 0.27247 0.28010 0.28034 Eigenvalues --- 0.33907 0.34038 0.34202 0.34206 0.34235 Eigenvalues --- 0.34287 0.38052 0.38383 0.39865 0.40224 Eigenvalues --- 0.41472 0.41550 0.43267 0.44068 0.44589 Eigenvalues --- 0.49383 0.50217 0.50913 0.51128 0.51428 Eigenvalues --- 0.51849 0.53022 0.53302 0.55541 0.56183 Eigenvalues --- 0.56742 0.61248 0.62914 0.64540 0.77190 Eigenvalues --- 0.79441 0.82875 0.94493 0.99729 1.00820 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 2.14120 -1.14120 Cosine: 0.994 > 0.970 Length: 1.006 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.478 Iteration 1 RMS(Cart)= 0.08674940 RMS(Int)= 0.00330483 Iteration 2 RMS(Cart)= 0.00547121 RMS(Int)= 0.00053132 Iteration 3 RMS(Cart)= 0.00003159 RMS(Int)= 0.00053106 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00053106 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56095 -0.00889 -0.00583 -0.00535 -0.01109 2.54986 R2 2.54474 -0.01445 -0.01276 -0.00045 -0.01307 2.53167 R3 1.97522 0.03053 0.02611 0.00550 0.03161 2.00682 R4 2.52251 -0.01781 -0.01160 -0.00882 -0.02044 2.50208 R5 2.58096 0.01876 0.01487 0.00179 0.01665 2.59761 R6 1.97573 0.02708 0.02379 0.00357 0.02735 2.00308 R7 2.90580 -0.01091 -0.00793 -0.01307 -0.02101 2.88479 R8 2.58532 0.03781 0.02772 0.00830 0.03602 2.62134 R9 2.07295 0.00157 0.00165 -0.00015 0.00150 2.07444 R10 2.07291 0.00129 0.00164 -0.00096 0.00068 2.07359 R11 2.66384 0.00211 0.00261 -0.00026 0.00221 2.66605 R12 2.64148 0.00193 0.00305 -0.00038 0.00262 2.64410 R13 2.56469 0.02200 0.01654 0.00359 0.02013 2.58482 R14 2.51207 0.02461 0.01968 -0.00055 0.01912 2.53119 R15 2.55165 -0.01098 -0.00974 0.00054 -0.00925 2.54240 R16 2.54302 -0.01407 -0.01263 0.00123 -0.01135 2.53167 R17 2.56199 0.01726 0.01138 0.00788 0.01927 2.58126 R18 2.93321 0.00056 0.00037 0.00133 0.00170 2.93491 R19 2.70896 0.00134 0.00081 -0.00168 -0.00094 2.70803 R20 2.07454 0.00128 0.00102 0.00082 0.00185 2.07639 R21 2.90952 -0.00221 -0.00252 0.00531 0.00283 2.91235 R22 2.69538 -0.00184 -0.00028 -0.00381 -0.00408 2.69130 R23 2.07206 0.00243 0.00194 0.00156 0.00350 2.07556 R24 2.91184 0.00034 0.00026 0.00248 0.00276 2.91460 R25 2.68744 -0.00650 -0.00399 -0.00569 -0.00967 2.67777 R26 2.07231 0.00222 0.00161 0.00190 0.00352 2.07582 R27 2.71614 0.00293 0.00200 0.00218 0.00418 2.72031 R28 2.70227 -0.00521 -0.00409 -0.00515 -0.00923 2.69304 R29 2.07424 -0.00009 -0.00034 0.00073 0.00039 2.07463 R30 1.83337 0.03935 0.03601 -0.00872 0.02729 1.86066 R31 1.83250 0.03959 0.03628 -0.00895 0.02733 1.85983 R32 1.84575 -0.00616 -0.00470 -0.00158 -0.00628 1.83947 R33 1.84502 -0.00469 -0.00350 -0.00135 -0.00486 1.84017 R34 2.83591 0.09672 0.06192 -0.00295 0.05897 2.89488 R35 1.74654 0.05231 0.04604 -0.01543 0.03061 1.77714 R36 2.84286 0.10039 0.06282 0.00011 0.06293 2.90580 R37 1.74156 0.05068 0.04380 -0.01351 0.03028 1.77184 R38 2.76559 0.02881 0.02359 -0.00932 0.01427 2.77986 R39 2.85035 0.07941 0.05068 0.00208 0.05276 2.90310 A1 2.14056 0.03051 0.02691 0.02792 0.05502 2.19559 A2 2.07430 -0.01595 -0.01356 -0.01786 -0.03152 2.04278 A3 2.06832 -0.01456 -0.01335 -0.01005 -0.02350 2.04482 A4 1.96413 0.00459 0.00282 0.00687 0.00959 1.97372 A5 2.14628 0.00306 0.00199 0.01321 0.01526 2.16153 A6 2.17277 -0.00765 -0.00481 -0.02009 -0.02485 2.14792 A7 1.97344 -0.01078 -0.00730 -0.02294 -0.03021 1.94323 A8 1.87753 0.00362 0.00191 0.01094 0.01260 1.89013 A9 1.87557 0.00460 0.00255 0.01786 0.02031 1.89589 A10 1.91862 0.00175 0.00147 -0.00774 -0.00626 1.91236 A11 1.92790 0.00282 0.00276 -0.00199 0.00095 1.92885 A12 1.88800 -0.00168 -0.00121 0.00574 0.00425 1.89224 A13 2.05428 -0.00955 -0.00745 -0.00796 -0.01562 2.03867 A14 2.31694 -0.00082 -0.00239 0.00159 -0.00066 2.31628 A15 1.91196 0.01037 0.00984 0.00638 0.01628 1.92824 A16 2.14066 -0.00066 0.00021 -0.00466 -0.00435 2.13631 A17 2.06299 0.00031 -0.00050 0.00550 0.00478 2.06778 A18 2.07952 0.00035 0.00029 -0.00081 -0.00043 2.07909 A19 2.14185 0.01961 0.01683 0.01843 0.03513 2.17697 A20 1.86559 -0.01306 -0.01185 -0.00577 -0.01773 1.84786 A21 2.27574 -0.00656 -0.00498 -0.01268 -0.01771 2.25804 A22 1.97088 -0.00048 -0.00057 -0.00130 -0.00189 1.96900 A23 1.93920 -0.00503 -0.00454 -0.01324 -0.01770 1.92149 A24 1.90008 0.00348 0.00288 0.00807 0.01092 1.91100 A25 1.84869 0.00550 0.00510 0.00862 0.01371 1.86239 A26 1.92500 -0.00407 -0.00334 -0.01802 -0.02134 1.90366 A27 1.87762 0.00052 0.00040 0.01635 0.01686 1.89448 A28 1.81651 -0.00410 -0.00356 -0.00521 -0.00885 1.80766 A29 1.94224 0.00586 0.00501 0.00348 0.00800 1.95024 A30 1.96296 -0.00226 -0.00174 -0.01068 -0.01256 1.95040 A31 1.98620 -0.00521 -0.00430 -0.02861 -0.03282 1.95338 A32 1.89930 0.00193 0.00156 0.00528 0.00690 1.90620 A33 1.85884 0.00342 0.00276 0.03354 0.03644 1.89528 A34 1.80147 -0.00021 -0.00020 0.00156 0.00139 1.80286 A35 1.97811 -0.00320 -0.00270 -0.01666 -0.01938 1.95873 A36 1.90762 -0.00102 -0.00082 -0.00540 -0.00620 1.90141 A37 1.97943 0.00297 0.00248 0.00067 0.00307 1.98250 A38 1.90922 -0.00327 -0.00261 -0.01298 -0.01572 1.89350 A39 1.88600 0.00427 0.00348 0.03042 0.03397 1.91996 A40 1.99756 0.00395 0.00311 0.00021 0.00331 2.00087 A41 1.80905 0.00430 0.00384 0.00674 0.01042 1.81947 A42 1.90891 -0.00258 -0.00207 -0.00146 -0.00383 1.90508 A43 1.94929 -0.00985 -0.00851 -0.03003 -0.03851 1.91079 A44 1.90374 -0.00047 -0.00022 -0.00873 -0.00873 1.89501 A45 1.89124 0.00500 0.00415 0.03666 0.04069 1.93194 A46 2.08980 -0.00121 -0.00091 -0.00303 -0.00394 2.08586 A47 2.10240 0.00015 0.00018 0.00004 0.00022 2.10262 A48 2.09095 0.00106 0.00073 0.00299 0.00372 2.09467 A49 2.11692 -0.01215 -0.01056 -0.01496 -0.02550 2.09142 A50 2.04952 -0.02873 -0.02523 -0.02887 -0.05382 1.99570 A51 1.83401 -0.00453 -0.00484 -0.00495 -0.00992 1.82409 A52 1.84864 0.00266 0.00407 -0.00178 0.00222 1.85086 A53 2.23177 -0.00176 -0.00206 -0.00078 -0.00281 2.22896 A54 2.20277 -0.00090 -0.00201 0.00255 0.00057 2.20334 A55 1.83589 0.00575 0.00456 0.01319 0.01775 1.85364 A56 1.84809 0.00501 0.00398 0.01145 0.01543 1.86352 A57 2.11623 0.00053 0.00746 -0.03520 -0.02774 2.08849 A58 2.10391 -0.01055 -0.00259 -0.05406 -0.05665 2.04726 A59 1.86396 -0.00691 -0.00647 -0.00045 -0.00693 1.85703 A60 2.21466 -0.00522 0.00195 -0.02852 -0.02657 2.18809 A61 1.90410 -0.00052 0.00074 -0.02156 -0.02483 1.87926 A62 1.90017 0.01035 0.00982 0.02657 0.03666 1.93683 A63 1.91014 -0.01984 -0.01666 -0.04436 -0.06360 1.84654 A64 1.91778 0.01547 0.01292 0.04132 0.05449 1.97227 A65 1.88267 -0.02061 -0.01686 -0.04481 -0.06431 1.81836 A66 1.94855 0.01454 0.01033 0.04064 0.05206 2.00061 D1 0.00440 0.00030 0.00028 0.00323 0.00345 0.00785 D2 -3.14035 0.00036 0.00032 0.00637 0.00661 -3.13375 D3 -0.00995 0.00020 0.00015 0.00633 0.00639 -0.00356 D4 3.13479 0.00014 0.00010 0.00322 0.00325 3.13803 D5 -0.01310 0.00056 0.00054 0.00928 0.00978 -0.00332 D6 3.13364 0.00057 0.00047 0.00984 0.01023 -3.13932 D7 0.02637 -0.00107 -0.00094 -0.02113 -0.02218 0.00419 D8 -3.11252 -0.00087 -0.00077 -0.01644 -0.01727 -3.12979 D9 -3.12046 -0.00105 -0.00085 -0.02158 -0.02249 3.14024 D10 0.02383 -0.00084 -0.00068 -0.01689 -0.01759 0.00625 D11 -3.09925 0.00309 0.00283 0.08058 0.08341 -3.01584 D12 1.10961 -0.00012 -0.00015 0.07965 0.07945 1.18906 D13 -0.95507 0.00007 0.00026 0.06247 0.06267 -0.89240 D14 -0.97748 0.00098 0.00138 0.06392 0.06522 -0.91226 D15 -3.05180 -0.00223 -0.00161 0.06299 0.06126 -2.99055 D16 1.16670 -0.00204 -0.00120 0.04580 0.04448 1.21118 D17 1.05184 0.00320 0.00221 0.08524 0.08762 1.13946 D18 -1.02249 -0.00001 -0.00077 0.08431 0.08366 -0.93883 D19 -3.08716 0.00018 -0.00036 0.06712 0.06688 -3.02028 D20 -3.11219 -0.00077 -0.00069 -0.00632 -0.00694 -3.11914 D21 1.07253 0.00058 0.00072 0.00049 0.00107 1.07360 D22 -1.00965 -0.00022 -0.00041 -0.00048 -0.00082 -1.01047 D23 3.11313 0.00057 0.00045 0.01075 0.01126 3.12438 D24 -0.02354 0.00019 0.00014 0.00379 0.00400 -0.01954 D25 -0.03329 0.00072 0.00061 0.01455 0.01517 -0.01812 D26 3.11323 0.00035 0.00030 0.00759 0.00792 3.12114 D27 0.01873 0.00037 0.00033 0.00583 0.00651 0.02524 D28 -3.12416 -0.00092 -0.00079 -0.01606 -0.01688 -3.14103 D29 -3.11910 0.00027 0.00023 0.00287 0.00346 -3.11564 D30 0.02120 -0.00102 -0.00089 -0.01901 -0.01992 0.00128 D31 3.14096 0.00009 0.00003 0.00248 0.00270 -3.13953 D32 -0.00517 0.00019 0.00015 0.00602 0.00636 0.00119 D33 3.03658 0.00156 0.00127 0.02403 0.02532 3.06190 D34 -0.11387 0.00154 0.00125 0.02369 0.02496 -0.08890 D35 -0.10999 0.00194 0.00159 0.03107 0.03264 -0.07735 D36 3.02275 0.00192 0.00156 0.03074 0.03228 3.05503 D37 0.01288 -0.00027 -0.00023 -0.00801 -0.00823 0.00464 D38 -3.12396 -0.00064 -0.00054 -0.01471 -0.01523 -3.13920 D39 -0.00209 -0.00069 -0.00057 -0.01091 -0.01158 -0.01367 D40 3.14113 0.00094 0.00084 0.01657 0.01750 -3.12456 D41 -0.02781 0.00143 0.00126 0.02365 0.02469 -0.00313 D42 3.11114 0.00123 0.00109 0.01906 0.01987 3.13101 D43 3.11235 0.00003 0.00001 -0.00049 -0.00012 3.11223 D44 -0.03188 -0.00017 -0.00016 -0.00508 -0.00494 -0.03682 D45 -2.30236 0.00134 0.00114 0.01462 0.01572 -2.28664 D46 1.83460 0.00696 0.00577 0.05049 0.05630 1.89090 D47 -0.24945 0.00006 -0.00003 0.01246 0.01257 -0.23688 D48 -0.17621 -0.00147 -0.00138 0.00325 0.00185 -0.17436 D49 -2.32244 0.00415 0.00325 0.03912 0.04243 -2.28001 D50 1.87670 -0.00275 -0.00254 0.00109 -0.00130 1.87540 D51 1.85059 0.00014 0.00026 0.01826 0.01838 1.86896 D52 -0.29564 0.00577 0.00489 0.05413 0.05896 -0.23668 D53 -2.37969 -0.00113 -0.00090 0.01610 0.01522 -2.36446 D54 2.71800 0.00107 0.00085 -0.01446 -0.01357 2.70443 D55 0.57166 0.00108 0.00091 -0.01062 -0.00953 0.56214 D56 -1.48699 0.00273 0.00198 -0.00217 -0.00027 -1.48726 D57 -0.24407 0.00061 0.00049 0.00494 0.00532 -0.23875 D58 -2.39229 -0.00109 -0.00090 0.01242 0.01137 -2.38091 D59 1.78631 -0.00369 -0.00296 -0.01149 -0.01460 1.77170 D60 1.87310 0.00214 0.00182 -0.01034 -0.00834 1.86476 D61 -0.27511 0.00045 0.00043 -0.00285 -0.00229 -0.27740 D62 -2.37970 -0.00216 -0.00163 -0.02677 -0.02826 -2.40797 D63 -2.34050 0.00450 0.00368 0.01760 0.02134 -2.31916 D64 1.79447 0.00281 0.00229 0.02509 0.02740 1.82187 D65 -0.31012 0.00020 0.00023 0.00117 0.00142 -0.30870 D66 -1.06941 -0.00321 -0.00272 -0.03409 -0.03702 -1.10643 D67 -3.11497 0.00142 0.00117 -0.01084 -0.00984 -3.12480 D68 1.07562 -0.00020 -0.00010 -0.02315 -0.02286 1.05275 D69 2.71478 -0.00383 -0.00329 -0.04188 -0.04515 2.66963 D70 0.58755 0.00316 0.00284 -0.00949 -0.00656 0.58099 D71 -1.42663 -0.00362 -0.00295 -0.05427 -0.05714 -1.48376 D72 -1.42106 -0.00623 -0.00535 -0.06088 -0.06623 -1.48729 D73 2.73489 0.00076 0.00078 -0.02849 -0.02764 2.70725 D74 0.72072 -0.00602 -0.00500 -0.07327 -0.07822 0.64250 D75 0.68554 -0.00113 -0.00111 -0.03083 -0.03202 0.65352 D76 -1.44169 0.00586 0.00502 0.00156 0.00656 -1.43513 D77 2.82732 -0.00091 -0.00076 -0.04322 -0.04401 2.78331 D78 3.12872 -0.00109 -0.00095 -0.03776 -0.03859 3.09013 D79 1.08199 -0.00064 -0.00054 -0.02845 -0.02892 1.05308 D80 -1.03768 -0.00144 -0.00127 -0.03394 -0.03540 -1.07308 D81 -1.49028 -0.00140 -0.00114 -0.02262 -0.02387 -1.51415 D82 1.65453 -0.00116 -0.00094 -0.01703 -0.01803 1.63650 D83 0.55831 -0.00021 -0.00013 -0.03531 -0.03550 0.52282 D84 -2.58006 0.00002 0.00007 -0.02971 -0.02965 -2.60971 D85 2.64833 -0.00046 -0.00046 -0.01418 -0.01456 2.63377 D86 -0.49005 -0.00023 -0.00026 -0.00859 -0.00871 -0.49876 D87 -0.73173 -0.00063 -0.00050 0.01429 0.01358 -0.71815 D88 -2.89086 -0.00268 -0.00201 0.02645 0.02420 -2.86666 D89 1.29496 0.00070 0.00077 0.03180 0.03316 1.32811 D90 0.93461 -0.01978 -0.01691 -0.04163 -0.05738 0.87723 D91 3.02745 0.00485 0.00469 0.01155 0.01661 3.04406 D92 -1.12159 0.01688 0.01340 0.05063 0.06250 -1.05909 D93 1.27274 0.02076 0.01806 0.05531 0.07228 1.34502 D94 -0.80920 -0.00084 -0.00171 0.01121 0.00898 -0.80022 D95 -2.93702 -0.01506 -0.01185 -0.03543 -0.04566 -2.98268 D96 3.10700 -0.00987 -0.00813 -0.03027 -0.03560 3.07140 D97 1.03744 0.01375 0.01142 0.04626 0.05497 1.09241 D98 -1.07125 -0.00081 -0.00008 -0.00045 -0.00062 -1.07187 Item Value Threshold Converged? Maximum Force 0.100389 0.002500 NO RMS Force 0.015468 0.001667 NO Maximum Displacement 0.468857 0.010000 NO RMS Displacement 0.088643 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.377658 0.000000 3 C 7.982118 4.886514 0.000000 4 C 2.690109 2.128782 6.764884 0.000000 5 C 2.331676 3.525989 8.143447 1.410814 0.000000 6 C 2.251520 2.189365 5.972330 1.399198 2.393459 7 C 6.625331 4.155386 1.526567 5.751939 7.067232 8 C 6.462016 4.444074 2.565376 5.841542 7.089922 9 C 5.088695 3.394319 3.643428 4.489038 5.674748 10 C 4.386561 2.526351 3.611717 3.611466 4.855595 11 N 3.549556 4.289650 9.107980 2.410336 1.339448 12 N 1.349326 4.431336 8.651373 2.368618 1.345378 13 N 1.339703 3.505821 6.669749 2.426619 2.803346 14 N 4.035401 1.324041 6.200532 1.367828 2.545458 15 N 3.576500 1.374595 4.659632 2.206613 3.524809 16 O 6.879045 5.645192 3.470440 6.770803 7.901894 17 O 4.721069 4.318419 4.889538 4.833898 5.770767 18 O 10.212526 6.962153 3.791539 8.760387 10.048489 19 O 9.968150 6.072544 3.053847 8.135307 9.511526 20 O 10.986371 7.677444 3.214887 9.637888 11.014759 21 O 5.625399 2.837080 2.426332 4.456491 5.796038 22 O 8.479616 5.332508 1.387156 7.190239 8.545826 23 P 9.892470 6.455808 2.598325 8.404928 9.767831 24 H 1.061966 5.385207 8.666210 3.751845 3.274369 25 H 5.423874 1.059986 4.298099 3.155135 4.527441 26 H 8.734159 5.852706 1.097748 7.685374 9.049877 27 H 8.038765 4.513402 1.097295 6.529997 7.936003 28 H 6.760062 4.856962 2.158035 6.228977 7.462771 29 H 7.252191 4.839898 2.596674 6.401559 7.682335 30 H 5.375908 3.095086 3.897747 4.354727 5.573123 31 H 4.080162 3.340724 4.149113 3.949604 5.010070 32 H 3.843942 5.251997 10.041193 3.293435 2.015663 33 H 4.349644 4.113240 8.981608 2.618605 2.024779 34 H 7.786566 6.303706 3.264507 7.581590 8.758348 35 H 3.921408 4.018378 5.560166 4.161913 4.969546 36 H 9.780943 6.523666 4.076872 8.246673 9.492293 37 H 10.850429 6.860032 3.906798 8.934475 10.302103 6 7 8 9 10 6 C 0.000000 7 C 4.764811 0.000000 8 C 4.773818 1.553085 0.000000 9 C 3.425582 2.431158 1.541148 0.000000 10 C 2.502600 2.288591 2.418121 1.542338 0.000000 11 N 3.643899 8.152720 8.223907 6.820075 6.016095 12 N 2.684196 7.413344 7.326650 5.896704 5.140751 13 N 1.339701 5.293054 5.147452 3.820968 3.069734 14 N 2.273313 5.454735 5.682200 4.486756 3.640210 15 N 1.365945 3.557780 3.700302 2.510468 1.439528 16 O 5.548049 2.465542 1.424172 2.458084 3.322764 17 O 3.653455 3.581944 2.456677 1.417013 2.477076 18 O 8.254186 4.789335 6.225741 7.075055 6.401153 19 O 7.786138 4.391598 5.492279 6.262081 5.932927 20 O 8.970175 4.595675 5.626888 6.849333 6.715216 21 O 3.602914 1.433027 2.396932 2.343423 1.425096 22 O 6.481435 2.407430 3.784781 4.724196 4.296385 23 P 7.835779 3.895176 5.154061 6.138674 5.756850 24 H 3.215269 7.240704 7.000796 5.685539 5.084010 25 H 3.205588 3.883759 4.307157 3.550627 2.844511 26 H 6.812514 2.141875 2.725305 4.094705 4.362534 27 H 5.910594 2.145809 2.834197 3.655916 3.742972 28 H 5.124684 1.098780 2.175912 3.067047 2.736814 29 H 5.476804 2.209661 1.098337 2.166976 3.246991 30 H 3.574654 3.016997 2.163543 1.098478 2.158712 31 H 2.650742 2.680274 2.854573 2.166832 1.097846 32 H 4.408596 9.037651 9.060823 7.624629 6.854809 33 H 3.992781 8.168554 8.322808 6.981079 6.162249 34 H 6.386288 2.627723 1.936379 3.278491 4.037919 35 H 3.048684 4.238353 3.280879 1.937135 2.631145 36 H 7.840901 4.898577 6.391192 7.053175 6.211900 37 H 8.652072 5.296127 6.334494 7.125701 6.845317 11 12 13 14 15 11 N 0.000000 12 N 2.314791 0.000000 13 N 4.142018 2.393790 0.000000 14 N 3.059044 3.696789 3.556669 0.000000 15 N 4.616599 4.029109 2.445911 2.251643 0.000000 16 O 9.123181 7.919314 5.600187 6.822562 4.688806 17 O 6.990572 5.697867 3.580117 5.175670 3.233695 18 O 10.794505 10.690547 9.041249 8.031202 7.073009 19 O 10.165788 10.326064 8.777662 7.170671 6.467526 20 O 11.867313 11.603568 9.698423 8.912172 7.665663 21 O 6.826893 6.260298 4.345318 4.110256 2.339097 22 O 9.451658 9.093424 7.208482 6.577703 5.210877 23 P 10.566247 10.417938 8.649009 7.638971 6.547131 24 H 4.375646 2.061897 2.054612 5.096142 4.473058 25 H 5.165909 5.484347 4.487600 2.107139 2.145473 26 H 10.055372 9.486472 7.401772 7.175214 5.532001 27 H 8.800996 8.576618 6.766522 5.797973 4.550371 28 H 8.610638 7.663086 5.441317 6.097027 4.077968 29 H 8.734537 8.024506 5.970607 6.077224 4.341615 30 H 6.586278 5.979213 4.213276 4.135306 2.614838 31 H 6.262128 5.036864 2.760641 4.278175 2.069880 32 H 0.984620 2.500812 4.684797 4.038523 5.488779 33 H 0.984181 3.209963 4.738162 2.797076 4.725346 34 H 9.962158 8.818118 6.491411 7.537919 5.438831 35 H 6.180413 4.846982 2.898049 4.663131 2.943120 36 H 10.175020 10.175289 8.672559 7.500364 6.720633 37 H 10.893925 11.163901 9.675375 7.907280 7.336884 16 17 18 19 20 16 O 0.000000 17 O 2.634139 0.000000 18 O 6.927119 8.332893 0.000000 19 O 6.515231 7.642481 2.478206 0.000000 20 O 6.154219 8.040100 2.474634 2.509238 0.000000 21 O 3.494514 3.591772 5.000261 4.559025 5.388000 22 O 4.561472 5.972144 2.447097 2.425339 2.531291 23 P 5.915664 7.423634 1.531906 1.537682 1.471039 24 H 7.223879 5.099839 10.934409 10.806520 11.666838 25 H 5.636717 4.706773 6.275223 5.149990 6.915771 26 H 3.288016 5.179832 4.215484 3.525482 2.976939 27 H 3.999693 5.000241 4.177107 2.752429 3.589893 28 H 2.471696 3.932768 4.775307 4.921268 4.703512 29 H 2.057185 3.069113 6.387877 5.280509 5.459822 30 H 3.281206 2.068725 7.338992 6.172226 7.055657 31 H 3.317861 2.589273 6.707114 6.605108 7.116208 32 H 9.892775 7.670356 11.727129 11.144823 12.823424 33 H 9.338491 7.324945 10.501741 9.763529 11.616590 34 H 0.973404 3.597078 6.574504 6.245145 5.550910 35 H 3.591176 0.973773 8.867159 8.146715 8.757852 36 H 7.187338 8.326941 0.940423 2.712104 3.340428 37 H 7.340746 8.506802 2.863326 0.937618 2.724080 21 22 23 24 25 21 O 0.000000 22 O 2.924696 0.000000 23 P 4.353614 1.536255 0.000000 24 H 6.364125 9.176704 10.629109 0.000000 25 H 2.665228 4.712972 5.690629 6.417842 0.000000 26 H 3.355150 2.036998 2.897299 9.350264 5.286517 27 H 2.617808 2.048198 2.887503 8.807059 3.767750 28 H 2.064584 2.610141 4.104053 7.260989 4.715553 29 H 3.064478 3.968355 5.129296 7.837159 4.526992 30 H 2.761879 5.034619 6.313851 6.078853 3.121015 31 H 2.083697 4.694117 6.208131 4.608322 3.801446 32 H 7.731127 10.390261 11.523971 4.489179 6.144349 33 H 6.806022 9.275541 10.285195 5.248451 4.847870 34 H 3.907617 4.296260 5.518648 8.136423 6.170515 35 H 3.939540 6.575421 8.028111 4.325204 4.584198 36 H 4.837251 2.739496 2.158010 10.532742 5.867637 37 H 5.484012 3.295197 2.136840 11.706009 5.896477 26 27 28 29 30 26 H 0.000000 27 H 1.780517 0.000000 28 H 2.531246 3.053927 0.000000 29 H 2.548179 2.559565 3.001317 0.000000 30 H 4.387531 3.589224 3.873803 2.281693 0.000000 31 H 4.806316 4.515164 2.683434 3.864601 3.041535 32 H 10.975131 9.756225 9.454718 9.592743 7.418209 33 H 9.962561 8.587393 8.704270 8.753513 6.642822 34 H 2.804169 3.916203 2.512532 2.275933 4.004450 35 H 5.970094 5.579582 4.619427 3.859703 2.305750 36 H 4.697696 4.374870 4.919731 6.629503 7.291932 37 H 4.243590 3.551226 5.821383 6.034749 6.975036 31 32 33 34 35 31 H 0.000000 32 H 7.019693 0.000000 33 H 6.542557 1.705167 0.000000 34 H 4.051293 10.757384 10.132530 0.000000 35 H 2.745977 6.811859 6.574183 4.555798 0.000000 36 H 6.521511 11.096888 9.854944 6.952222 8.770117 37 H 7.537627 11.874969 10.438454 7.020640 9.013149 36 37 36 H 0.000000 37 H 3.146752 0.000000 Framework group C1[X(C10H14N5O7P)] Deg. of freedom 105 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.964648 0.574913 1.248513 2 6 0 1.617572 -1.248351 -0.904781 3 6 0 -2.854514 0.642650 -0.354708 4 6 0 3.651497 -1.209250 -0.277619 5 6 0 5.021992 -1.394395 0.001417 6 6 0 3.037814 -0.087425 0.290410 7 6 0 -1.552800 1.187615 0.227493 8 6 0 -0.963112 2.357349 -0.606812 9 6 0 0.514091 1.959662 -0.793503 10 6 0 0.705833 0.818529 0.226231 11 7 0 5.715235 -2.439851 -0.468219 12 7 0 5.649926 -0.482375 0.765589 13 7 0 3.663662 0.823576 1.047503 14 7 0 2.750957 -1.923167 -1.019444 15 7 0 1.734956 -0.127343 -0.117969 16 8 0 -1.096770 3.605251 0.066347 17 8 0 1.392992 3.052940 -0.592993 18 8 0 -4.910509 -2.024649 1.387180 19 8 0 -4.419608 -1.889029 -1.038130 20 8 0 -5.928408 -0.206506 0.052244 21 8 0 -0.556562 0.157892 0.254809 22 8 0 -3.437346 -0.286452 0.494573 23 15 0 -4.737626 -1.054949 0.213924 24 1 0 5.505476 1.271276 1.840422 25 1 0 0.708089 -1.539304 -1.364951 26 1 0 -3.542808 1.484132 -0.507062 27 1 0 -2.639361 0.189669 -1.330706 28 1 0 -1.727245 1.532484 1.256060 29 1 0 -1.443154 2.437442 -1.591438 30 1 0 0.648163 1.550105 -1.803919 31 1 0 0.940742 1.248929 1.208493 32 1 0 6.684628 -2.492272 -0.303884 33 1 0 5.261096 -3.156109 -0.967564 34 1 0 -2.052867 3.766235 0.152818 35 1 0 2.298349 2.705687 -0.682314 36 1 0 -4.254495 -2.678164 1.551370 37 1 0 -5.133811 -2.335124 -1.450491 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4556946 0.1043927 0.0900486 377 basis functions, 724 primitive gaussians, 377 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2179.0815558668 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1531.19648307 A.U. after 12 cycles Convg = 0.8775D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.066869185 RMS 0.009471095 Step number 3 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.03D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00233 0.00300 0.00953 0.01215 0.01336 Eigenvalues --- 0.01344 0.01828 0.02103 0.02173 0.02222 Eigenvalues --- 0.02225 0.02265 0.02317 0.02358 0.02383 Eigenvalues --- 0.02399 0.02470 0.02870 0.02880 0.03040 Eigenvalues --- 0.03702 0.04299 0.04915 0.05080 0.05094 Eigenvalues --- 0.05274 0.05362 0.05373 0.05472 0.05518 Eigenvalues --- 0.05959 0.06001 0.06027 0.06170 0.07688 Eigenvalues --- 0.08469 0.10354 0.11682 0.13419 0.13984 Eigenvalues --- 0.14463 0.14712 0.14872 0.15491 0.15840 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16007 0.16204 0.16867 0.19149 0.19996 Eigenvalues --- 0.21834 0.22062 0.22282 0.23604 0.23755 Eigenvalues --- 0.24559 0.24993 0.24999 0.25000 0.25007 Eigenvalues --- 0.25731 0.25902 0.27414 0.28013 0.28087 Eigenvalues --- 0.33907 0.34040 0.34201 0.34207 0.34232 Eigenvalues --- 0.34290 0.38039 0.38397 0.39877 0.40162 Eigenvalues --- 0.41214 0.41530 0.43275 0.44087 0.44400 Eigenvalues --- 0.49232 0.50252 0.50963 0.51108 0.51402 Eigenvalues --- 0.51545 0.52946 0.53407 0.54622 0.55852 Eigenvalues --- 0.56674 0.61246 0.62642 0.64379 0.71527 Eigenvalues --- 0.77272 0.82329 0.94327 0.99760 1.01786 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.672 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.32141 -1.32141 Cosine: 0.672 > 0.500 Length: 1.485 GDIIS step was calculated using 2 of the last 3 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.800 Iteration 1 RMS(Cart)= 0.15110005 RMS(Int)= 0.00525072 Iteration 2 RMS(Cart)= 0.01147470 RMS(Int)= 0.00090777 Iteration 3 RMS(Cart)= 0.00006033 RMS(Int)= 0.00090702 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00090702 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.54986 -0.00498 -0.01173 -0.00128 -0.01291 2.53695 R2 2.53167 -0.00500 -0.01381 0.00937 -0.00426 2.52741 R3 2.00682 0.01779 0.03341 0.00729 0.04070 2.04752 R4 2.50208 -0.00940 -0.02160 -0.00103 -0.02259 2.47949 R5 2.59761 0.01004 0.01760 0.00133 0.01897 2.61657 R6 2.00308 0.01506 0.02891 0.00331 0.03222 2.03530 R7 2.88479 -0.00559 -0.02220 0.00055 -0.02165 2.86314 R8 2.62134 0.02648 0.03807 0.02303 0.06110 2.68244 R9 2.07444 0.00082 0.00158 -0.00019 0.00139 2.07584 R10 2.07359 0.00038 0.00072 -0.00185 -0.00113 2.07245 R11 2.66605 0.00126 0.00234 -0.00001 0.00214 2.66820 R12 2.64410 -0.00022 0.00277 -0.00593 -0.00330 2.64080 R13 2.58482 0.01252 0.02127 0.00372 0.02496 2.60978 R14 2.53119 0.01347 0.02021 0.00222 0.02243 2.55362 R15 2.54240 -0.00273 -0.00978 0.01062 0.00075 2.54315 R16 2.53167 -0.00380 -0.01199 0.01253 0.00062 2.53229 R17 2.58126 0.01048 0.02037 0.00565 0.02602 2.60728 R18 2.93491 0.00161 0.00179 0.00894 0.01070 2.94560 R19 2.70803 0.00079 -0.00099 0.00132 0.00015 2.70818 R20 2.07639 0.00040 0.00195 -0.00146 0.00049 2.07688 R21 2.91235 0.00111 0.00299 0.01418 0.01732 2.92967 R22 2.69130 -0.00387 -0.00432 -0.01343 -0.01774 2.67355 R23 2.07556 0.00108 0.00370 -0.00102 0.00267 2.07823 R24 2.91460 0.00050 0.00292 0.00181 0.00480 2.91940 R25 2.67777 -0.00603 -0.01022 -0.01217 -0.02239 2.65538 R26 2.07582 0.00139 0.00372 0.00127 0.00499 2.08081 R27 2.72031 0.00374 0.00442 0.01031 0.01473 2.73504 R28 2.69304 -0.00363 -0.00975 -0.00396 -0.01373 2.67931 R29 2.07463 0.00008 0.00041 0.00081 0.00123 2.07586 R30 1.86066 0.02330 0.02884 0.00806 0.03690 1.89756 R31 1.85983 0.02339 0.02889 0.00788 0.03677 1.89660 R32 1.83947 -0.00292 -0.00664 0.00095 -0.00569 1.83378 R33 1.84017 -0.00197 -0.00513 0.00164 -0.00350 1.83667 R34 2.89488 0.06100 0.06233 0.02379 0.08612 2.98100 R35 1.77714 0.03140 0.03235 0.01039 0.04274 1.81988 R36 2.90580 0.06687 0.06651 0.03180 0.09831 3.00411 R37 1.77184 0.03276 0.03201 0.01578 0.04779 1.81963 R38 2.77986 0.01033 0.01508 -0.00796 0.00712 2.78699 R39 2.90310 0.05296 0.05576 0.02684 0.08260 2.98570 A1 2.19559 0.01449 0.05816 -0.01383 0.04453 2.24012 A2 2.04278 -0.00773 -0.03331 0.00514 -0.02828 2.01449 A3 2.04482 -0.00676 -0.02484 0.00869 -0.01625 2.02857 A4 1.97372 0.00203 0.01014 -0.00214 0.00752 1.98125 A5 2.16153 0.00258 0.01612 0.01065 0.02633 2.18786 A6 2.14792 -0.00461 -0.02626 -0.00877 -0.03537 2.11255 A7 1.94323 -0.00562 -0.03193 -0.00064 -0.03252 1.91071 A8 1.89013 0.00216 0.01332 0.01064 0.02359 1.91372 A9 1.89589 0.00213 0.02147 -0.00771 0.01323 1.90912 A10 1.91236 0.00121 -0.00662 0.01174 0.00540 1.91775 A11 1.92885 0.00120 0.00101 -0.01392 -0.01275 1.91610 A12 1.89224 -0.00096 0.00449 0.00024 0.00411 1.89635 A13 2.03867 -0.00522 -0.01651 -0.00237 -0.01916 2.01951 A14 2.31628 0.00036 -0.00069 0.00802 0.00757 2.32385 A15 1.92824 0.00486 0.01721 -0.00566 0.01151 1.93975 A16 2.13631 -0.00044 -0.00460 -0.00074 -0.00519 2.13112 A17 2.06778 0.00058 0.00506 0.00284 0.00754 2.07532 A18 2.07909 -0.00014 -0.00045 -0.00209 -0.00239 2.07671 A19 2.17697 0.01031 0.03713 -0.00074 0.03628 2.21325 A20 1.84786 -0.00620 -0.01874 0.00568 -0.01328 1.83458 A21 2.25804 -0.00413 -0.01872 -0.00445 -0.02315 2.23489 A22 1.96900 0.00115 -0.00199 0.01858 0.01670 1.98570 A23 1.92149 -0.00219 -0.01871 0.00629 -0.01237 1.90912 A24 1.91100 0.00105 0.01154 -0.00859 0.00295 1.91395 A25 1.86239 0.00171 0.01449 -0.00812 0.00618 1.86857 A26 1.90366 -0.00204 -0.02256 0.00246 -0.02006 1.88360 A27 1.89448 0.00028 0.01782 -0.01161 0.00642 1.90090 A28 1.80766 -0.00192 -0.00935 0.00590 -0.00372 1.80394 A29 1.95024 0.00270 0.00845 -0.00292 0.00484 1.95508 A30 1.95040 -0.00111 -0.01327 0.00192 -0.01150 1.93890 A31 1.95338 -0.00229 -0.03469 0.00650 -0.02809 1.92529 A32 1.90620 0.00085 0.00729 0.00261 0.01013 1.91632 A33 1.89528 0.00154 0.03851 -0.01274 0.02600 1.92128 A34 1.80286 -0.00044 0.00147 -0.00310 -0.00170 1.80116 A35 1.95873 -0.00105 -0.02048 0.00952 -0.01102 1.94772 A36 1.90141 -0.00040 -0.00656 0.00741 0.00087 1.90228 A37 1.98250 0.00139 0.00325 -0.00269 0.00047 1.98297 A38 1.89350 -0.00170 -0.01662 -0.00278 -0.01953 1.87397 A39 1.91996 0.00195 0.03590 -0.00777 0.02824 1.94820 A40 2.00087 0.00155 0.00350 -0.00266 0.00097 2.00184 A41 1.81947 0.00216 0.01102 0.00172 0.01236 1.83183 A42 1.90508 -0.00133 -0.00405 -0.00544 -0.01010 1.89498 A43 1.91079 -0.00417 -0.04070 0.01721 -0.02340 1.88739 A44 1.89501 -0.00020 -0.00923 -0.00202 -0.01099 1.88402 A45 1.93194 0.00215 0.04301 -0.00913 0.03379 1.96573 A46 2.08586 -0.00064 -0.00417 -0.00005 -0.00422 2.08164 A47 2.10262 -0.00004 0.00024 -0.00144 -0.00120 2.10142 A48 2.09467 0.00068 0.00393 0.00145 0.00538 2.10005 A49 2.09142 -0.00577 -0.02695 0.00605 -0.02098 2.07044 A50 1.99570 -0.01439 -0.05688 0.00801 -0.04852 1.94718 A51 1.82409 -0.00173 -0.01049 0.00530 -0.00533 1.81876 A52 1.85086 0.00103 0.00235 -0.00343 -0.00132 1.84954 A53 2.22896 -0.00005 -0.00297 0.00678 0.00371 2.23267 A54 2.20334 -0.00098 0.00060 -0.00310 -0.00262 2.20072 A55 1.85364 0.00332 0.01876 0.00331 0.02206 1.87570 A56 1.86352 0.00270 0.01631 0.00061 0.01692 1.88043 A57 2.08849 -0.00299 -0.02932 -0.04473 -0.07404 2.01444 A58 2.04726 -0.00675 -0.05988 -0.01919 -0.07907 1.96819 A59 1.85703 -0.00177 -0.00733 0.01924 0.01161 1.86863 A60 2.18809 -0.00531 -0.02808 -0.02264 -0.05072 2.13737 A61 1.87926 -0.00029 -0.02625 0.01000 -0.02266 1.85661 A62 1.93683 0.00523 0.03875 -0.00534 0.03397 1.97080 A63 1.84654 -0.01105 -0.06722 0.00559 -0.06570 1.78084 A64 1.97227 0.00655 0.05759 -0.01878 0.03925 2.01151 A65 1.81836 -0.01082 -0.06797 0.00893 -0.06329 1.75508 A66 2.00061 0.00820 0.05502 0.00227 0.05886 2.05947 D1 0.00785 0.00014 0.00365 -0.00008 0.00330 0.01115 D2 -3.13375 0.00011 0.00698 -0.00547 0.00126 -3.13249 D3 -0.00356 0.00016 0.00676 0.00609 0.01261 0.00905 D4 3.13803 0.00019 0.00343 0.01149 0.01467 -3.13048 D5 -0.00332 -0.00017 0.01033 -0.03760 -0.02739 -0.03072 D6 -3.13932 0.00047 0.01081 0.01408 0.02622 -3.11310 D7 0.00419 0.00012 -0.02344 0.06180 0.03845 0.04264 D8 -3.12979 -0.00011 -0.01825 0.02565 0.00737 -3.12242 D9 3.14024 -0.00049 -0.02377 0.01065 -0.01236 3.12787 D10 0.00625 -0.00072 -0.01859 -0.02551 -0.04344 -0.03719 D11 -3.01584 0.00077 0.08816 -0.18277 -0.09469 -3.11052 D12 1.18906 -0.00065 0.08397 -0.18892 -0.10484 1.08422 D13 -0.89240 -0.00031 0.06624 -0.17321 -0.10696 -0.99936 D14 -0.91226 0.00022 0.06893 -0.16174 -0.09318 -1.00544 D15 -2.99055 -0.00120 0.06474 -0.16789 -0.10333 -3.09388 D16 1.21118 -0.00086 0.04701 -0.15217 -0.10545 1.10573 D17 1.13946 0.00144 0.09261 -0.15980 -0.06701 1.07246 D18 -0.93883 0.00002 0.08842 -0.16595 -0.07716 -1.01599 D19 -3.02028 0.00036 0.07069 -0.15023 -0.07928 -3.09956 D20 -3.11914 -0.00004 -0.00734 0.01151 0.00407 -3.11506 D21 1.07360 0.00003 0.00113 -0.00902 -0.00811 1.06549 D22 -1.01047 -0.00029 -0.00087 -0.00810 -0.00864 -1.01912 D23 3.12438 0.00033 0.01190 0.00094 0.01296 3.13734 D24 -0.01954 0.00015 0.00423 0.00241 0.00689 -0.01265 D25 -0.01812 0.00019 0.01603 -0.01734 -0.00117 -0.01930 D26 3.12114 0.00002 0.00837 -0.01587 -0.00725 3.11389 D27 0.02524 0.00034 0.00688 0.00403 0.01163 0.03686 D28 -3.14103 -0.00022 -0.01784 0.02333 0.00547 -3.13557 D29 -3.11564 0.00045 0.00366 0.01836 0.02268 -3.09296 D30 0.00128 -0.00011 -0.02106 0.03766 0.01652 0.01780 D31 -3.13953 0.00031 0.00285 0.01651 0.01969 -3.11984 D32 0.00119 0.00017 0.00672 -0.00091 0.00602 0.00721 D33 3.06190 0.00120 0.02676 0.02322 0.05007 3.11197 D34 -0.08890 0.00113 0.02638 0.01960 0.04607 -0.04283 D35 -0.07735 0.00137 0.03449 0.02173 0.05614 -0.02121 D36 3.05503 0.00130 0.03411 0.01811 0.05214 3.10717 D37 0.00464 -0.00020 -0.00870 -0.00435 -0.01305 -0.00841 D38 -3.13920 -0.00037 -0.01610 -0.00293 -0.01894 3.12505 D39 -0.01367 -0.00050 -0.01224 -0.00802 -0.02040 -0.03407 D40 -3.12456 0.00016 0.01850 -0.03220 -0.01331 -3.13786 D41 -0.00313 0.00002 0.02609 -0.05729 -0.03114 -0.03427 D42 3.13101 0.00024 0.02100 -0.02177 -0.00077 3.13024 D43 3.11223 -0.00031 -0.00013 -0.03669 -0.03626 3.07598 D44 -0.03682 -0.00008 -0.00522 -0.00117 -0.00588 -0.04270 D45 -2.28664 0.00076 0.01662 0.01129 0.02773 -2.25891 D46 1.89090 0.00326 0.05950 0.00146 0.06094 1.95184 D47 -0.23688 0.00013 0.01328 0.01867 0.03205 -0.20482 D48 -0.17436 -0.00011 0.00196 0.02485 0.02673 -0.14763 D49 -2.28001 0.00239 0.04485 0.01502 0.05994 -2.22007 D50 1.87540 -0.00074 -0.00138 0.03224 0.03105 1.90645 D51 1.86896 0.00010 0.01942 0.00805 0.02726 1.89622 D52 -0.23668 0.00260 0.06231 -0.00177 0.06047 -0.17621 D53 -2.36446 -0.00053 0.01609 0.01544 0.03158 -2.33288 D54 2.70443 0.00130 -0.01435 -0.00509 -0.01943 2.68500 D55 0.56214 0.00012 -0.01007 -0.02635 -0.03627 0.52587 D56 -1.48726 0.00145 -0.00028 -0.01895 -0.01931 -1.50657 D57 -0.23875 0.00034 0.00562 -0.00998 -0.00455 -0.24330 D58 -2.38091 -0.00049 0.01202 -0.00993 0.00186 -2.37905 D59 1.77170 -0.00198 -0.01543 -0.01154 -0.02720 1.74450 D60 1.86476 0.00122 -0.00882 -0.00652 -0.01510 1.84966 D61 -0.27740 0.00039 -0.00242 -0.00646 -0.00869 -0.28608 D62 -2.40797 -0.00111 -0.02987 -0.00808 -0.03775 -2.44572 D63 -2.31916 0.00225 0.02256 -0.01659 0.00603 -2.31312 D64 1.82187 0.00142 0.02896 -0.01654 0.01245 1.83431 D65 -0.30870 -0.00008 0.00150 -0.01815 -0.01662 -0.32532 D66 -1.10643 -0.00182 -0.03913 -0.03022 -0.06967 -1.17610 D67 -3.12480 0.00031 -0.01040 -0.03986 -0.05049 3.10789 D68 1.05275 -0.00034 -0.02416 -0.03871 -0.06232 0.99043 D69 2.66963 -0.00181 -0.04772 0.01295 -0.03467 2.63496 D70 0.58099 0.00101 -0.00694 -0.00793 -0.01468 0.56631 D71 -1.48376 -0.00200 -0.06039 0.00434 -0.05578 -1.53954 D72 -1.48729 -0.00262 -0.07000 0.02106 -0.04896 -1.53625 D73 2.70725 0.00020 -0.02922 0.00018 -0.02897 2.67828 D74 0.64250 -0.00281 -0.08267 0.01245 -0.07007 0.57243 D75 0.65352 -0.00043 -0.03385 0.00721 -0.02679 0.62673 D76 -1.43513 0.00240 0.00693 -0.01367 -0.00680 -1.44192 D77 2.78331 -0.00061 -0.04652 -0.00139 -0.04789 2.73542 D78 3.09013 -0.00116 -0.04078 -0.06128 -0.10196 2.98817 D79 1.05308 -0.00080 -0.03056 -0.06208 -0.09252 0.96056 D80 -1.07308 -0.00101 -0.03742 -0.05084 -0.08849 -1.16157 D81 -1.51415 -0.00127 -0.02523 -0.06995 -0.09525 -1.60940 D82 1.63650 -0.00154 -0.01905 -0.11305 -0.13224 1.50426 D83 0.52282 -0.00044 -0.03752 -0.05754 -0.09512 0.42770 D84 -2.60971 -0.00072 -0.03134 -0.10064 -0.13211 -2.74182 D85 2.63377 -0.00046 -0.01539 -0.05953 -0.07469 2.55908 D86 -0.49876 -0.00073 -0.00921 -0.10263 -0.11168 -0.61044 D87 -0.71815 -0.00026 0.01435 0.01604 0.03018 -0.68797 D88 -2.86666 -0.00115 0.02558 0.00900 0.03436 -2.83230 D89 1.32811 0.00041 0.03504 0.00623 0.04236 1.37047 D90 0.87723 -0.00889 -0.06064 0.02390 -0.03440 0.84283 D91 3.04406 0.00247 0.01756 0.00377 0.02181 3.06587 D92 -1.05909 0.00845 0.06606 0.00702 0.07025 -0.98884 D93 1.34502 0.01090 0.07639 0.01367 0.08782 1.43284 D94 -0.80022 0.00019 0.00949 0.02561 0.03446 -0.76576 D95 -2.98268 -0.00646 -0.04826 0.02797 -0.01741 -3.00009 D96 3.07140 -0.00355 -0.03762 0.01386 -0.01874 3.05267 D97 1.09241 0.00569 0.05810 -0.00324 0.05001 1.14242 D98 -1.07187 0.00023 -0.00065 0.01257 0.01174 -1.06013 Item Value Threshold Converged? Maximum Force 0.066869 0.002500 NO RMS Force 0.009471 0.001667 NO Maximum Displacement 0.738834 0.010000 NO RMS Displacement 0.156539 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.358078 0.000000 3 C 7.949007 4.794830 0.000000 4 C 2.672147 2.125626 6.697025 0.000000 5 C 2.311845 3.524319 8.083566 1.411948 0.000000 6 C 2.214033 2.207280 5.947654 1.397453 2.378734 7 C 6.637721 4.125574 1.515111 5.742712 7.065077 8 C 6.392989 4.474130 2.574728 5.832254 7.064548 9 C 4.959540 3.456488 3.639138 4.472480 5.629118 10 C 4.368911 2.544655 3.590180 3.617477 4.857458 11 N 3.544165 4.292802 9.042985 2.418207 1.351320 12 N 1.342496 4.434858 8.617353 2.375239 1.345775 13 N 1.337450 3.518458 6.650379 2.447972 2.820236 14 N 4.029476 1.312087 6.097136 1.381037 2.562790 15 N 3.552958 1.384631 4.605918 2.204979 3.520954 16 O 6.799923 5.650675 3.504977 6.744379 7.860729 17 O 4.576887 4.405666 4.874745 4.847435 5.747673 18 O 10.116631 6.573771 3.824752 8.461355 9.781211 19 O 9.746254 5.701614 3.042251 7.806422 9.193200 20 O 11.013645 7.502204 3.288182 9.525189 10.921958 21 O 5.632629 2.799347 2.406385 4.444460 5.793280 22 O 8.421175 5.093923 1.419487 7.018871 8.398164 23 P 9.852269 6.207884 2.630361 8.227221 9.613550 24 H 1.083500 5.389484 8.669490 3.755185 3.267890 25 H 5.415180 1.077036 4.139017 3.176048 4.553099 26 H 8.742924 5.813262 1.098486 7.664162 9.033991 27 H 7.966247 4.456705 1.096695 6.464643 7.867060 28 H 6.858960 4.840264 2.150340 6.264666 7.517964 29 H 7.140286 4.879698 2.601891 6.378219 7.633420 30 H 5.166637 3.156256 3.876846 4.291952 5.469915 31 H 4.102139 3.338296 4.179562 3.954113 5.016732 32 H 3.847941 5.274971 9.997412 3.318747 2.039904 33 H 4.357833 4.111623 8.901686 2.630823 2.050867 34 H 7.738635 6.332451 3.362958 7.580934 8.743511 35 H 3.686486 4.136114 5.541491 4.179000 4.935252 36 H 9.551084 5.978643 4.015195 7.800916 9.084539 37 H 10.642441 6.514348 3.906064 8.619553 9.992577 6 7 8 9 10 6 C 0.000000 7 C 4.787078 0.000000 8 C 4.764082 1.558745 0.000000 9 C 3.383385 2.439220 1.550313 0.000000 10 C 2.520122 2.292720 2.425667 1.544879 0.000000 11 N 3.642222 8.152242 8.214813 6.801060 6.029477 12 N 2.669979 7.430656 7.286381 5.815481 5.143850 13 N 1.340030 5.312413 5.082280 3.691337 3.060727 14 N 2.291759 5.420043 5.695102 4.523998 3.650314 15 N 1.379715 3.549343 3.707557 2.519889 1.447322 16 O 5.518137 2.466741 1.414784 2.434704 3.294434 17 O 3.619416 3.572938 2.445723 1.405165 2.469898 18 O 8.084501 4.789270 6.252324 7.017483 6.278101 19 O 7.555116 4.340812 5.438638 6.133691 5.777270 20 O 8.956809 4.665678 5.751053 6.926819 6.733573 21 O 3.622710 1.433105 2.407126 2.351061 1.417830 22 O 6.388324 2.396792 3.806473 4.691542 4.212084 23 P 7.755484 3.913094 5.196839 6.129702 5.705919 24 H 3.201702 7.283074 6.937736 5.552538 5.084920 25 H 3.231037 3.793341 4.331527 3.637886 2.838226 26 H 6.832019 2.149760 2.799663 4.160139 4.384976 27 H 5.876835 2.145063 2.825183 3.644071 3.737014 28 H 5.200358 1.099040 2.166087 3.076183 2.757002 29 H 5.447127 2.207458 1.099752 2.183539 3.258097 30 H 3.474931 3.012858 2.174181 1.101117 2.148217 31 H 2.679224 2.732103 2.884644 2.162053 1.098496 32 H 4.418533 9.056823 9.064835 7.614539 6.882689 33 H 4.002354 8.159550 8.322220 6.982133 6.179938 34 H 6.387759 2.676293 1.941022 3.270678 4.044352 35 H 2.974830 4.216448 3.276262 1.936858 2.596553 36 H 7.528509 4.790452 6.288519 6.850355 5.952144 37 H 8.440480 5.265200 6.301876 7.023253 6.718234 11 12 13 14 15 11 N 0.000000 12 N 2.323738 0.000000 13 N 4.170752 2.412291 0.000000 14 N 3.077700 3.717266 3.585007 0.000000 15 N 4.622945 4.028637 2.445069 2.255798 0.000000 16 O 9.099160 7.864646 5.515839 6.816557 4.670814 17 O 7.001989 5.619777 3.420133 5.252989 3.259977 18 O 10.466715 10.526177 8.974041 7.602076 6.837022 19 O 9.808137 10.067797 8.595571 6.758247 6.209002 20 O 11.730218 11.586044 9.747166 8.703507 7.602992 21 O 6.827211 6.275932 4.366234 4.072094 2.320071 22 O 9.279577 9.005707 7.167928 6.326976 5.061340 23 P 10.371996 10.336774 8.632731 7.363314 6.413564 24 H 4.378228 2.055513 2.060009 5.112129 4.472202 25 H 5.202267 5.508229 4.500705 2.125327 2.148290 26 H 10.034016 9.494709 7.420678 7.121462 5.527335 27 H 8.732881 8.515948 6.715426 5.719895 4.511604 28 H 8.662638 7.754385 5.538346 6.085861 4.097736 29 H 8.704755 7.948459 5.870118 6.092061 4.347117 30 H 6.516379 5.825826 4.016062 4.157129 2.595600 31 H 6.274636 5.059375 2.791997 4.272924 2.069105 32 H 1.004145 2.512649 4.721741 4.078117 5.511271 33 H 1.003639 3.237138 4.778899 2.807193 4.734739 34 H 9.962442 8.791710 6.442048 7.553102 5.449536 35 H 6.197948 4.721275 2.627314 4.776288 2.964276 36 H 9.708263 9.875085 8.472706 6.916800 6.337356 37 H 10.537495 10.915900 9.511594 7.508615 7.104857 16 17 18 19 20 16 O 0.000000 17 O 2.586064 0.000000 18 O 7.027976 8.279856 0.000000 19 O 6.526306 7.513415 2.535673 0.000000 20 O 6.362237 8.131133 2.544696 2.588921 0.000000 21 O 3.473944 3.578901 4.879926 4.434915 5.386326 22 O 4.630452 5.937502 2.454392 2.438016 2.618997 23 P 6.021303 7.417621 1.577479 1.589706 1.474809 24 H 7.147755 4.926994 10.926416 10.644373 11.763939 25 H 5.630547 4.817097 5.749957 4.684738 6.629638 26 H 3.396205 5.239404 4.253433 3.536380 3.045689 27 H 4.005630 4.973988 4.185421 2.695795 3.623387 28 H 2.450553 3.922197 4.832342 4.923289 4.793034 29 H 2.068699 3.071728 6.419426 5.223006 5.581596 30 H 3.274728 2.080216 7.231351 5.988003 7.095460 31 H 3.307129 2.555058 6.662750 6.524001 7.207989 32 H 9.881250 7.687632 11.428793 10.810541 12.714644 33 H 9.323842 7.363082 10.110136 9.364607 11.427708 34 H 0.970393 3.543503 6.795601 6.362427 5.850124 35 H 3.526019 0.971923 8.758527 7.998833 8.822324 36 H 7.156977 8.124607 0.963038 2.695627 3.396794 37 H 7.374153 8.403214 2.916085 0.962906 2.752454 21 22 23 24 25 21 O 0.000000 22 O 2.828077 0.000000 23 P 4.300730 1.579964 0.000000 24 H 6.400984 9.178289 10.656896 0.000000 25 H 2.563876 4.362727 5.323776 6.430617 0.000000 26 H 3.355871 2.069310 2.913103 9.393016 5.185160 27 H 2.639933 2.066769 2.891874 8.760106 3.678044 28 H 2.069478 2.631507 4.158689 7.398861 4.614169 29 H 3.081611 3.997528 5.166754 7.723908 4.585029 30 H 2.761565 4.972673 6.262935 5.863186 3.255680 31 H 2.101285 4.676634 6.230914 4.654308 3.765305 32 H 7.749727 10.244547 11.357382 4.490860 6.201094 33 H 6.800539 9.069824 10.043505 5.269316 4.879702 34 H 3.936210 4.463169 5.720460 8.092037 6.181561 35 H 3.911012 6.507994 7.994663 4.038712 4.741309 36 H 4.595650 2.655267 2.172568 10.394222 5.182563 37 H 5.389978 3.316966 2.153878 11.557974 5.468201 26 27 28 29 30 26 H 0.000000 27 H 1.783265 0.000000 28 H 2.502530 3.055880 0.000000 29 H 2.632812 2.535970 2.980678 0.000000 30 H 4.448636 3.557746 3.873288 2.305796 0.000000 31 H 4.871695 4.550098 2.763338 3.893918 3.023773 32 H 10.975664 9.705576 9.529369 9.574012 7.355650 33 H 9.924694 8.512711 8.740606 8.736649 6.600850 34 H 2.964006 3.972168 2.532995 2.284071 4.008673 35 H 6.026234 5.572231 4.580409 3.892597 2.364422 36 H 4.653342 4.287669 4.891246 6.531823 7.031476 37 H 4.255136 3.508944 5.837617 5.994900 6.816151 31 32 33 34 35 31 H 0.000000 32 H 7.045736 0.000000 33 H 6.556777 1.741624 0.000000 34 H 4.081600 10.769367 10.141334 0.000000 35 H 2.630899 6.828976 6.633901 4.490923 0.000000 36 H 6.346641 10.661123 9.325158 7.052868 8.505816 37 H 7.482735 11.540152 10.035984 7.155421 8.895131 36 37 36 H 0.000000 37 H 3.165240 0.000000 Framework group C1[X(C10H14N5O7P)] Deg. of freedom 105 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.989686 0.619777 0.965444 2 6 0 1.460641 -1.333546 -0.684772 3 6 0 -2.849597 0.739376 -0.345297 4 6 0 3.532792 -1.284945 -0.213482 5 6 0 4.920698 -1.466520 -0.028153 6 6 0 3.008296 -0.084194 0.272290 7 6 0 -1.574283 1.299864 0.250511 8 6 0 -0.935761 2.443612 -0.594365 9 6 0 0.541845 1.998105 -0.741587 10 6 0 0.677789 0.874120 0.309522 11 7 0 5.560886 -2.581722 -0.443543 12 7 0 5.629564 -0.493250 0.572983 13 7 0 3.689791 0.913357 0.852064 14 7 0 2.549942 -2.055326 -0.803213 15 7 0 1.659431 -0.139490 -0.012525 16 8 0 -1.008513 3.693613 0.064284 17 8 0 1.427831 3.069546 -0.537792 18 8 0 -4.741021 -2.121203 1.348318 19 8 0 -4.198659 -1.876068 -1.116512 20 8 0 -5.941300 -0.324113 0.004714 21 8 0 -0.597537 0.256028 0.351329 22 8 0 -3.372983 -0.262192 0.513698 23 15 0 -4.682878 -1.075478 0.168692 24 1 0 5.611406 1.372544 1.435316 25 1 0 0.478424 -1.629066 -1.013292 26 1 0 -3.584726 1.546057 -0.469888 27 1 0 -2.632370 0.307639 -1.329754 28 1 0 -1.778230 1.695181 1.255508 29 1 0 -1.404877 2.511812 -1.586703 30 1 0 0.680814 1.539608 -1.733014 31 1 0 0.960262 1.325753 1.270214 32 1 0 6.553774 -2.655296 -0.312903 33 1 0 5.048520 -3.333327 -0.867644 34 1 0 -1.944407 3.946533 0.106655 35 1 0 2.328660 2.706357 -0.502651 36 1 0 -3.961202 -2.677756 1.446165 37 1 0 -4.915349 -2.347644 -1.553731 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4411375 0.1085628 0.0915165 377 basis functions, 724 primitive gaussians, 377 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2180.0811782887 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1531.22046042 A.U. after 13 cycles Convg = 0.8830D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.025189955 RMS 0.002973021 Step number 4 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.06D+00 RLast= 6.00D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00238 0.00299 0.00915 0.01118 0.01325 Eigenvalues --- 0.01342 0.01830 0.02103 0.02176 0.02222 Eigenvalues --- 0.02225 0.02260 0.02321 0.02367 0.02382 Eigenvalues --- 0.02425 0.02470 0.02864 0.02880 0.03042 Eigenvalues --- 0.03726 0.04268 0.04983 0.05126 0.05254 Eigenvalues --- 0.05287 0.05351 0.05441 0.05475 0.05515 Eigenvalues --- 0.05866 0.05907 0.06085 0.06141 0.07730 Eigenvalues --- 0.08373 0.10209 0.11584 0.13440 0.13864 Eigenvalues --- 0.14247 0.14438 0.14786 0.15661 0.15980 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16002 Eigenvalues --- 0.16012 0.16862 0.16990 0.19138 0.19872 Eigenvalues --- 0.21388 0.21974 0.22115 0.23586 0.23733 Eigenvalues --- 0.24350 0.24985 0.24997 0.24999 0.25046 Eigenvalues --- 0.25738 0.26221 0.27449 0.28012 0.28176 Eigenvalues --- 0.33906 0.34040 0.34204 0.34205 0.34232 Eigenvalues --- 0.34290 0.38016 0.38463 0.39886 0.40162 Eigenvalues --- 0.41242 0.41527 0.43282 0.44104 0.44623 Eigenvalues --- 0.49361 0.50362 0.50975 0.51036 0.51312 Eigenvalues --- 0.51531 0.52487 0.53166 0.54482 0.55839 Eigenvalues --- 0.56749 0.61247 0.62916 0.64667 0.67998 Eigenvalues --- 0.77253 0.82470 0.94215 0.99766 1.02247 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.850 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.41281 -0.41281 Cosine: 0.850 > 0.500 Length: 1.176 GDIIS step was calculated using 2 of the last 4 vectors. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.986 Iteration 1 RMS(Cart)= 0.21103390 RMS(Int)= 0.01256357 Iteration 2 RMS(Cart)= 0.03596049 RMS(Int)= 0.00035805 Iteration 3 RMS(Cart)= 0.00071855 RMS(Int)= 0.00024576 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00024576 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53695 -0.00055 -0.00525 0.00062 -0.00466 2.53229 R2 2.52741 0.00056 -0.00173 0.00420 0.00250 2.52991 R3 2.04752 0.00286 0.01656 -0.00033 0.01623 2.06375 R4 2.47949 0.00030 -0.00919 0.00442 -0.00483 2.47465 R5 2.61657 0.00135 0.00772 -0.00055 0.00710 2.62368 R6 2.03530 0.00214 0.01311 -0.00139 0.01173 2.04703 R7 2.86314 -0.00041 -0.00881 0.00243 -0.00638 2.85676 R8 2.68244 0.00806 0.02487 0.01023 0.03510 2.71754 R9 2.07584 -0.00057 0.00057 -0.00298 -0.00242 2.07342 R10 2.07245 0.00022 -0.00046 0.00041 -0.00005 2.07241 R11 2.66820 0.00014 0.00087 -0.00063 0.00020 2.66840 R12 2.64080 -0.00013 -0.00134 -0.00115 -0.00238 2.63842 R13 2.60978 0.00198 0.01016 0.00037 0.01056 2.62034 R14 2.55362 0.00062 0.00913 -0.00319 0.00594 2.55956 R15 2.54315 0.00040 0.00031 0.00258 0.00282 2.54597 R16 2.53229 0.00030 0.00025 0.00289 0.00321 2.53550 R17 2.60728 -0.00044 0.01059 -0.00510 0.00551 2.61279 R18 2.94560 0.00081 0.00435 0.00418 0.00841 2.95402 R19 2.70818 -0.00028 0.00006 -0.00022 -0.00033 2.70784 R20 2.07688 0.00017 0.00020 0.00039 0.00059 2.07748 R21 2.92967 -0.00000 0.00705 -0.00095 0.00621 2.93588 R22 2.67355 -0.00043 -0.00722 0.00012 -0.00710 2.66645 R23 2.07823 0.00028 0.00109 0.00037 0.00146 2.07969 R24 2.91940 -0.00018 0.00195 -0.00200 0.00009 2.91949 R25 2.65538 -0.00138 -0.00911 -0.00184 -0.01096 2.64442 R26 2.08081 0.00041 0.00203 0.00079 0.00282 2.08363 R27 2.73504 0.00078 0.00600 0.00090 0.00690 2.74194 R28 2.67931 -0.00295 -0.00559 -0.00914 -0.01470 2.66461 R29 2.07586 0.00027 0.00050 0.00117 0.00167 2.07752 R30 1.89756 0.00385 0.01502 -0.00009 0.01492 1.91248 R31 1.89660 0.00385 0.01497 -0.00013 0.01484 1.91144 R32 1.83378 -0.00039 -0.00232 0.00021 -0.00210 1.83168 R33 1.83667 0.00127 -0.00142 0.00431 0.00288 1.83955 R34 2.98100 0.02094 0.03505 0.01818 0.05323 3.03423 R35 1.81988 0.00755 0.01739 0.00470 0.02210 1.84198 R36 3.00411 0.02519 0.04001 0.02340 0.06342 3.06753 R37 1.81963 0.00782 0.01945 0.00500 0.02445 1.84408 R38 2.78699 -0.00080 0.00290 -0.00330 -0.00040 2.78658 R39 2.98570 0.01841 0.03362 0.01740 0.05102 3.03672 A1 2.24012 0.00159 0.01812 -0.00642 0.01166 2.25178 A2 2.01449 -0.00046 -0.01151 0.00657 -0.00505 2.00944 A3 2.02857 -0.00113 -0.00661 -0.00010 -0.00683 2.02174 A4 1.98125 0.00033 0.00306 0.00198 0.00440 1.98564 A5 2.18786 0.00049 0.01072 0.00156 0.01191 2.19977 A6 2.11255 -0.00076 -0.01440 -0.00010 -0.01486 2.09768 A7 1.91071 -0.00151 -0.01324 -0.00544 -0.01870 1.89201 A8 1.91372 0.00019 0.00960 -0.00585 0.00345 1.91717 A9 1.90912 0.00129 0.00538 0.01564 0.02081 1.92993 A10 1.91775 -0.00027 0.00220 -0.01637 -0.01416 1.90359 A11 1.91610 0.00050 -0.00519 0.00791 0.00284 1.91894 A12 1.89635 -0.00017 0.00167 0.00432 0.00570 1.90205 A13 2.01951 -0.00053 -0.00780 0.00104 -0.00677 2.01274 A14 2.32385 -0.00018 0.00308 -0.00019 0.00281 2.32666 A15 1.93975 0.00071 0.00468 -0.00099 0.00364 1.94339 A16 2.13112 0.00057 -0.00211 0.00351 0.00143 2.13255 A17 2.07532 0.00004 0.00307 -0.00032 0.00268 2.07800 A18 2.07671 -0.00062 -0.00097 -0.00317 -0.00411 2.07260 A19 2.21325 0.00148 0.01477 -0.00220 0.01219 2.22544 A20 1.83458 -0.00012 -0.00541 0.00456 -0.00134 1.83325 A21 2.23489 -0.00138 -0.00942 -0.00383 -0.01369 2.22120 A22 1.98570 -0.00018 0.00680 -0.00632 0.00073 1.98643 A23 1.90912 -0.00120 -0.00504 -0.01155 -0.01640 1.89272 A24 1.91395 0.00098 0.00120 0.00885 0.01000 1.92395 A25 1.86857 0.00112 0.00251 0.00929 0.01136 1.87992 A26 1.88360 -0.00084 -0.00816 -0.00513 -0.01326 1.87035 A27 1.90090 0.00014 0.00261 0.00540 0.00817 1.90907 A28 1.80394 -0.00112 -0.00151 -0.00249 -0.00440 1.79955 A29 1.95508 0.00058 0.00197 0.00389 0.00581 1.96090 A30 1.93890 0.00025 -0.00468 -0.00067 -0.00531 1.93360 A31 1.92529 0.00009 -0.01143 0.00226 -0.00903 1.91627 A32 1.91632 -0.00012 0.00412 -0.00765 -0.00341 1.91292 A33 1.92128 0.00025 0.01058 0.00399 0.01454 1.93582 A34 1.80116 -0.00050 -0.00069 -0.00255 -0.00345 1.79771 A35 1.94772 0.00017 -0.00448 0.00426 -0.00022 1.94750 A36 1.90228 -0.00020 0.00035 -0.00543 -0.00506 1.89722 A37 1.98297 0.00021 0.00019 -0.00399 -0.00372 1.97925 A38 1.87397 -0.00021 -0.00795 0.00299 -0.00497 1.86899 A39 1.94820 0.00043 0.01149 0.00401 0.01550 1.96370 A40 2.00184 -0.00084 0.00040 -0.01009 -0.00953 1.99232 A41 1.83183 0.00174 0.00503 0.01285 0.01762 1.84945 A42 1.89498 -0.00047 -0.00411 -0.00318 -0.00759 1.88739 A43 1.88739 -0.00129 -0.00952 -0.00186 -0.01125 1.87614 A44 1.88402 0.00061 -0.00447 0.00265 -0.00190 1.88212 A45 1.96573 0.00026 0.01375 -0.00042 0.01338 1.97911 A46 2.08164 -0.00004 -0.00172 0.00053 -0.00119 2.08045 A47 2.10142 -0.00007 -0.00049 -0.00061 -0.00110 2.10032 A48 2.10005 0.00011 0.00219 0.00005 0.00224 2.10229 A49 2.07044 -0.00057 -0.00854 0.00328 -0.00534 2.06510 A50 1.94718 -0.00202 -0.01975 0.00411 -0.01543 1.93175 A51 1.81876 -0.00110 -0.00217 -0.00182 -0.00415 1.81460 A52 1.84954 0.00023 -0.00054 -0.00095 -0.00168 1.84786 A53 2.23267 0.00219 0.00151 0.01292 0.01442 2.24710 A54 2.20072 -0.00241 -0.00107 -0.01188 -0.01296 2.18775 A55 1.87570 0.00078 0.00898 0.00187 0.01085 1.88655 A56 1.88043 0.00058 0.00689 0.00103 0.00792 1.88835 A57 2.01444 -0.00267 -0.03014 -0.02430 -0.05444 1.96001 A58 1.96819 -0.00150 -0.03218 -0.00698 -0.03916 1.92903 A59 1.86863 -0.00119 0.00472 0.00025 0.00428 1.87292 A60 2.13737 -0.00401 -0.02064 -0.02023 -0.04088 2.09650 A61 1.85661 0.00055 -0.00922 0.00463 -0.00598 1.85063 A62 1.97080 0.00080 0.01383 -0.00203 0.01198 1.98278 A63 1.78084 -0.00190 -0.02674 0.00229 -0.02525 1.75559 A64 2.01151 0.00017 0.01597 -0.00775 0.00833 2.01984 A65 1.75508 -0.00097 -0.02576 0.00757 -0.01906 1.73601 A66 2.05947 0.00099 0.02396 -0.00237 0.02191 2.08138 D1 0.01115 0.00004 0.00134 0.00111 0.00239 0.01354 D2 -3.13249 0.00047 0.00051 0.02822 0.02862 -3.10386 D3 0.00905 0.00017 0.00513 0.00941 0.01435 0.02341 D4 -3.13048 -0.00026 0.00597 -0.01790 -0.01203 3.14067 D5 -0.03072 0.00085 -0.01115 0.05034 0.03910 0.00838 D6 -3.11310 -0.00018 0.01067 -0.01632 -0.00563 -3.11872 D7 0.04264 -0.00112 0.01565 -0.06610 -0.05040 -0.00776 D8 -3.12242 -0.00113 0.00300 -0.06208 -0.05906 3.10171 D9 3.12787 -0.00009 -0.00503 -0.00259 -0.00759 3.12028 D10 -0.03719 -0.00010 -0.01768 0.00143 -0.01625 -0.05344 D11 -3.11052 0.00121 -0.03854 0.22228 0.18356 -2.92696 D12 1.08422 0.00075 -0.04267 0.22275 0.18021 1.26443 D13 -0.99936 0.00072 -0.04354 0.21782 0.17426 -0.82510 D14 -1.00544 0.00005 -0.03793 0.19510 0.15692 -0.84852 D15 -3.09388 -0.00041 -0.04206 0.19557 0.15356 -2.94032 D16 1.10573 -0.00044 -0.04292 0.19064 0.14761 1.25334 D17 1.07246 0.00073 -0.02727 0.20630 0.17900 1.25146 D18 -1.01599 0.00027 -0.03141 0.20677 0.17565 -0.84034 D19 -3.09956 0.00024 -0.03227 0.20184 0.16970 -2.92987 D20 -3.11506 -0.00059 0.00166 -0.01126 -0.00956 -3.12462 D21 1.06549 0.00030 -0.00330 0.00956 0.00609 1.07158 D22 -1.01912 0.00037 -0.00352 0.00946 0.00607 -1.01305 D23 3.13734 -0.00003 0.00528 -0.00577 -0.00046 3.13688 D24 -0.01265 -0.00002 0.00280 -0.00340 -0.00056 -0.01321 D25 -0.01930 -0.00023 -0.00048 -0.01853 -0.01905 -0.03834 D26 3.11389 -0.00022 -0.00295 -0.01616 -0.01915 3.09475 D27 0.03686 0.00034 0.00473 0.01592 0.02110 0.05796 D28 -3.13557 -0.00059 0.00222 -0.03296 -0.03084 3.11678 D29 -3.09296 0.00050 0.00923 0.02590 0.03561 -3.05735 D30 0.01780 -0.00043 0.00672 -0.02298 -0.01633 0.00147 D31 -3.11984 -0.00003 0.00801 -0.00338 0.00495 -3.11490 D32 0.00721 -0.00023 0.00245 -0.01570 -0.01316 -0.00595 D33 3.11197 0.00049 0.02038 0.01439 0.03478 -3.13644 D34 -0.04283 0.00043 0.01875 0.01203 0.03078 -0.01205 D35 -0.02121 0.00048 0.02285 0.01201 0.03485 0.01363 D36 3.10717 0.00042 0.02122 0.00964 0.03085 3.13802 D37 -0.00841 -0.00011 -0.00531 -0.00420 -0.00952 -0.01793 D38 3.12505 -0.00010 -0.00771 -0.00187 -0.00959 3.11545 D39 -0.03407 -0.00038 -0.00831 -0.01817 -0.02663 -0.06071 D40 -3.13786 0.00072 -0.00542 0.04160 0.03606 -3.10180 D41 -0.03427 0.00089 -0.01267 0.05036 0.03768 0.00341 D42 3.13024 0.00082 -0.00031 0.04601 0.04548 -3.10746 D43 3.07598 0.00001 -0.01476 0.00070 -0.01348 3.06250 D44 -0.04270 -0.00005 -0.00239 -0.00365 -0.00567 -0.04837 D45 -2.25891 0.00090 0.01129 0.04475 0.05597 -2.20294 D46 1.95184 0.00118 0.02480 0.04163 0.06643 2.01827 D47 -0.20482 0.00025 0.01305 0.03409 0.04711 -0.15772 D48 -0.14763 0.00006 0.01088 0.03278 0.04370 -0.10393 D49 -2.22007 0.00034 0.02440 0.02966 0.05416 -2.16591 D50 1.90645 -0.00059 0.01264 0.02212 0.03484 1.94129 D51 1.89622 0.00037 0.01110 0.04131 0.05230 1.94852 D52 -0.17621 0.00065 0.02461 0.03819 0.06276 -0.11346 D53 -2.33288 -0.00028 0.01286 0.03064 0.04344 -2.28944 D54 2.68500 -0.00049 -0.00791 -0.04690 -0.05486 2.63014 D55 0.52587 -0.00025 -0.01476 -0.03805 -0.05288 0.47299 D56 -1.50657 0.00007 -0.00786 -0.03977 -0.04766 -1.55423 D57 -0.24330 0.00028 -0.00185 -0.01627 -0.01812 -0.26142 D58 -2.37905 0.00025 0.00076 -0.01217 -0.01143 -2.39048 D59 1.74450 -0.00027 -0.01107 -0.01633 -0.02743 1.71708 D60 1.84966 0.00037 -0.00615 -0.01202 -0.01812 1.83154 D61 -0.28608 0.00034 -0.00354 -0.00792 -0.01143 -0.29751 D62 -2.44572 -0.00019 -0.01537 -0.01208 -0.02743 -2.47314 D63 -2.31312 0.00065 0.00246 -0.01059 -0.00807 -2.32119 D64 1.83431 0.00062 0.00507 -0.00648 -0.00138 1.83294 D65 -0.32532 0.00010 -0.00676 -0.01064 -0.01737 -0.34269 D66 -1.17610 -0.00115 -0.02836 -0.04446 -0.07306 -1.24916 D67 3.10789 -0.00017 -0.02055 -0.04509 -0.06553 3.04236 D68 0.99043 -0.00023 -0.02537 -0.03960 -0.06483 0.92561 D69 2.63496 -0.00041 -0.01411 -0.00012 -0.01424 2.62073 D70 0.56631 0.00049 -0.00598 -0.00084 -0.00676 0.55955 D71 -1.53954 -0.00053 -0.02270 -0.00577 -0.02833 -1.56787 D72 -1.53625 -0.00042 -0.01993 0.00126 -0.01871 -1.55496 D73 2.67828 0.00048 -0.01179 0.00055 -0.01124 2.66704 D74 0.57243 -0.00054 -0.02852 -0.00439 -0.03281 0.53962 D75 0.62673 0.00012 -0.01090 0.00593 -0.00503 0.62171 D76 -1.44192 0.00102 -0.00277 0.00522 0.00245 -1.43947 D77 2.73542 0.00000 -0.01949 0.00028 -0.01912 2.71629 D78 2.98817 -0.00139 -0.04150 -0.10856 -0.15015 2.83802 D79 0.96056 -0.00101 -0.03766 -0.10560 -0.14318 0.81738 D80 -1.16157 -0.00122 -0.03602 -0.10964 -0.14564 -1.30721 D81 -1.60940 -0.00217 -0.03877 -0.18089 -0.21968 -1.82908 D82 1.50426 -0.00213 -0.05382 -0.17588 -0.22965 1.27462 D83 0.42770 -0.00137 -0.03872 -0.17209 -0.21091 0.21678 D84 -2.74182 -0.00133 -0.05377 -0.16708 -0.22088 -2.96270 D85 2.55908 -0.00146 -0.03040 -0.17213 -0.20252 2.35656 D86 -0.61044 -0.00142 -0.04546 -0.16712 -0.21248 -0.82292 D87 -0.68797 0.00003 0.01229 0.02466 0.03697 -0.65099 D88 -2.83230 0.00073 0.01399 0.03030 0.04437 -2.78793 D89 1.37047 0.00066 0.01724 0.02850 0.04612 1.41659 D90 0.84283 -0.00021 -0.01400 0.02168 0.00819 0.85101 D91 3.06587 0.00098 0.00888 0.01379 0.02277 3.08864 D92 -0.98884 0.00136 0.02859 0.01125 0.03924 -0.94960 D93 1.43284 0.00264 0.03575 0.02431 0.05958 1.49242 D94 -0.76576 0.00103 0.01403 0.02875 0.04269 -0.72307 D95 -3.00009 0.00040 -0.00709 0.03079 0.02428 -2.97582 D96 3.05267 0.00061 -0.00763 0.01884 0.01240 3.06506 D97 1.14242 0.00082 0.02035 0.01110 0.03032 1.17273 D98 -1.06013 0.00077 0.00478 0.01655 0.02128 -1.03886 Item Value Threshold Converged? Maximum Force 0.025190 0.002500 NO RMS Force 0.002973 0.001667 NO Maximum Displacement 1.173424 0.010000 NO RMS Displacement 0.238004 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.353271 0.000000 3 C 7.850961 4.730150 0.000000 4 C 2.669542 2.124683 6.615020 0.000000 5 C 2.307343 3.523806 7.991564 1.412056 0.000000 6 C 2.204839 2.211212 5.877273 1.396191 2.372688 7 C 6.606860 4.114685 1.511734 5.726520 7.044519 8 C 6.198650 4.546711 2.576287 5.776687 6.958702 9 C 4.697823 3.557287 3.613232 4.395512 5.488276 10 C 4.346517 2.560227 3.559257 3.617628 4.851238 11 N 3.541593 4.297576 8.954618 2.421988 1.354462 12 N 1.340032 4.436256 8.522070 2.378483 1.347267 13 N 1.338773 3.520849 6.560909 2.455769 2.825839 14 N 4.031549 1.309529 6.018795 1.386626 2.569569 15 N 3.544776 1.388389 4.543134 2.205153 3.519080 16 O 6.620980 5.692484 3.538753 6.687356 7.759852 17 O 4.246086 4.502520 4.857593 4.764218 5.584502 18 O 10.506324 6.773432 3.851846 8.814067 10.201355 19 O 9.701842 5.633680 3.050234 7.755937 9.146244 20 O 11.066394 7.505593 3.298002 9.566695 10.975696 21 O 5.651227 2.768695 2.389425 4.451803 5.809833 22 O 8.555511 5.155118 1.438060 7.143209 8.545128 23 P 9.991332 6.268006 2.640012 8.353224 9.764950 24 H 1.092091 5.392476 8.572486 3.760900 3.270477 25 H 5.413298 1.083243 4.075445 3.184365 4.563398 26 H 8.579086 5.720983 1.097207 7.528625 8.875959 27 H 7.735083 4.311169 1.096671 6.257026 7.632493 28 H 6.967744 4.824822 2.154881 6.318422 7.594267 29 H 6.852761 4.987014 2.595313 6.291963 7.470210 30 H 4.791338 3.306184 3.816216 4.165925 5.250666 31 H 4.193487 3.305919 4.194784 3.980946 5.062619 32 H 3.846932 5.287104 9.910893 3.328965 2.048496 33 H 4.361926 4.117028 8.820810 2.637322 2.059548 34 H 7.584411 6.392977 3.453141 7.545981 8.664469 35 H 3.285282 4.230375 5.498605 4.091373 4.765993 36 H 9.958760 6.176405 3.986205 8.178186 9.541317 37 H 10.581386 6.447722 3.904026 8.558813 9.930475 6 7 8 9 10 6 C 0.000000 7 C 4.774823 0.000000 8 C 4.684283 1.563198 0.000000 9 C 3.262322 2.441039 1.553600 0.000000 10 C 2.517605 2.289959 2.424957 1.544929 0.000000 11 N 3.640989 8.138283 8.131336 6.691676 6.031608 12 N 2.665002 7.407065 7.124863 5.601785 5.131516 13 N 1.341727 5.281767 4.905550 3.439659 3.037217 14 N 2.298173 5.406005 5.715711 4.552839 3.661162 15 N 1.382631 3.535997 3.702954 2.515245 1.450972 16 O 5.441913 2.472277 1.411025 2.426802 3.273947 17 O 3.485559 3.574555 2.443641 1.399368 2.462196 18 O 8.397370 4.811772 6.269463 7.119934 6.425765 19 O 7.518225 4.337989 5.505257 6.180862 5.764044 20 O 9.005425 4.677527 5.705416 6.899564 6.768620 21 O 3.635886 1.432929 2.420699 2.360816 1.410051 22 O 6.504717 2.392922 3.803204 4.728723 4.269209 23 P 7.874049 3.922312 5.199549 6.167778 5.770480 24 H 3.201105 7.253463 6.704002 5.247496 5.064192 25 H 3.236864 3.771951 4.469626 3.819214 2.848509 26 H 6.714766 2.148350 2.736067 4.069758 4.335391 27 H 5.696412 2.157173 2.927449 3.656958 3.666075 28 H 5.272192 1.099353 2.160185 3.095549 2.785303 29 H 5.328113 2.208126 1.100526 2.184501 3.259436 30 H 3.291766 2.997864 2.174398 1.102609 2.145576 31 H 2.730884 2.762570 2.894242 2.157085 1.099378 32 H 4.421168 9.046238 8.964751 7.484784 6.887190 33 H 4.006733 8.152263 8.277789 6.921611 6.190451 34 H 6.336871 2.723369 1.944200 3.267331 4.052121 35 H 2.801099 4.179243 3.266021 1.938173 2.537647 36 H 7.846491 4.753504 6.276621 6.934005 6.062376 37 H 8.395079 5.261058 6.358165 7.060811 6.705570 11 12 13 14 15 11 N 0.000000 12 N 2.324907 0.000000 13 N 4.179267 2.418023 0.000000 14 N 3.087985 3.726224 3.595445 0.000000 15 N 4.626927 4.026969 2.440999 2.260109 0.000000 16 O 9.016938 7.714189 5.353008 6.821199 4.653662 17 O 6.873962 5.358412 3.103205 5.284940 3.257016 18 O 10.922424 10.963445 9.299810 7.896118 7.058430 19 O 9.763571 10.027346 8.554192 6.689656 6.164839 20 O 11.789868 11.648658 9.790358 8.719761 7.629389 21 O 6.848635 6.300156 4.379355 4.062272 2.307309 22 O 9.439813 9.159898 7.280366 6.423538 5.139499 23 P 10.537988 10.496882 8.748923 7.458328 6.493169 24 H 4.380558 2.057042 2.063821 5.122188 4.470807 25 H 5.221496 5.517122 4.501444 2.134800 2.147920 26 H 9.875231 9.328494 7.275678 6.999143 5.433642 27 H 8.495318 8.275434 6.512925 5.529863 4.365991 28 H 8.736361 7.857171 5.633873 6.097794 4.124223 29 H 8.570319 7.702137 5.618910 6.120824 4.339777 30 H 6.340368 5.505940 3.671668 4.192636 2.580541 31 H 6.314597 5.133181 2.886585 4.266192 2.071525 32 H 1.012042 2.513991 4.732419 4.096432 5.520304 33 H 1.011492 3.246044 4.793359 2.815797 4.742854 34 H 9.900723 8.663567 6.307698 7.577336 5.455281 35 H 6.078939 4.431524 2.199613 4.818011 2.937913 36 H 10.212490 10.344203 8.803113 7.234753 6.547324 37 H 10.476205 10.857894 9.457694 7.433913 7.058633 16 17 18 19 20 16 O 0.000000 17 O 2.575963 0.000000 18 O 6.963067 8.347734 0.000000 19 O 6.584166 7.554701 2.579306 0.000000 20 O 6.332714 8.099266 2.578507 2.624429 0.000000 21 O 3.463155 3.574556 5.033489 4.422757 5.450725 22 O 4.586160 5.953132 2.471561 2.464822 2.659469 23 P 5.997667 7.439980 1.605647 1.623264 1.474595 24 H 6.928912 4.521992 11.335790 10.608514 11.825320 25 H 5.714203 4.983326 5.838743 4.593795 6.595771 26 H 3.425931 5.172105 4.254628 3.549212 3.033350 27 H 4.140652 5.005196 4.207557 2.682162 3.604498 28 H 2.441140 3.945279 4.756548 4.865966 4.810508 29 H 2.076246 3.067423 6.441392 5.341229 5.482498 30 H 3.273824 2.086983 7.364524 6.045516 7.023588 31 H 3.291523 2.531202 6.801298 6.512897 7.301741 32 H 9.783722 7.531419 11.916557 10.774338 12.785549 33 H 9.275706 7.292069 10.556204 9.318051 11.484571 34 H 0.969281 3.523201 6.726715 6.469046 5.846818 35 H 3.480458 0.973449 8.820193 8.019971 8.783944 36 H 7.044163 8.167447 0.974733 2.695798 3.414246 37 H 7.429986 8.437953 2.966230 0.975844 2.751045 21 22 23 24 25 21 O 0.000000 22 O 2.905676 0.000000 23 P 4.381690 1.606964 0.000000 24 H 6.429521 9.321397 10.806263 0.000000 25 H 2.492742 4.363864 5.327031 6.435120 0.000000 26 H 3.335608 2.074316 2.898690 9.224891 5.110074 27 H 2.562138 2.084884 2.887036 8.528524 3.572864 28 H 2.075432 2.553346 4.117442 7.529439 4.535205 29 H 3.106377 4.000309 5.163026 7.375006 4.805857 30 H 2.768977 5.016967 6.297124 5.431684 3.546795 31 H 2.104262 4.742406 6.315660 4.767900 3.694356 32 H 7.779436 10.418527 11.539238 4.491165 6.227900 33 H 6.821330 9.227635 10.206075 5.279521 4.900672 34 H 3.966688 4.441641 5.717443 7.896724 6.283232 35 H 3.861653 6.502931 8.006697 3.555084 4.899206 36 H 4.699301 2.608968 2.171628 10.820701 5.252652 37 H 5.382312 3.343164 2.167500 11.503018 5.389677 26 27 28 29 30 26 H 0.000000 27 H 1.785845 0.000000 28 H 2.567534 3.061941 0.000000 29 H 2.492439 2.695073 2.962278 0.000000 30 H 4.287817 3.537248 3.875151 2.303878 0.000000 31 H 4.899946 4.517625 2.837085 3.902790 3.016203 32 H 10.813432 9.465019 9.617916 9.411086 7.149177 33 H 9.776936 8.285812 8.801422 8.659525 6.495262 34 H 3.064699 4.172838 2.561032 2.279700 4.002903 35 H 5.941324 5.573665 4.544884 3.914612 2.433016 36 H 4.606983 4.260481 4.730573 6.549369 7.171827 37 H 4.246912 3.483887 5.787432 6.093604 6.856619 31 32 33 34 35 31 H 0.000000 32 H 7.096785 0.000000 33 H 6.586344 1.756410 0.000000 34 H 4.103213 10.691353 10.113951 0.000000 35 H 2.498608 6.681872 6.578477 4.443253 0.000000 36 H 6.420916 11.200054 9.823475 6.938102 8.541876 37 H 7.478296 11.485371 9.973756 7.258101 8.916732 36 37 36 H 0.000000 37 H 3.202070 0.000000 Framework group C1[X(C10H14N5O7P)] Deg. of freedom 105 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.030772 0.784524 0.559427 2 6 0 1.438784 -1.540236 -0.243120 3 6 0 -2.753627 0.640363 -0.450491 4 6 0 3.548373 -1.338090 -0.091313 5 6 0 4.957614 -1.427178 -0.093917 6 6 0 3.028969 -0.100785 0.294234 7 6 0 -1.552476 1.243286 0.241651 8 6 0 -0.851456 2.373022 -0.580452 9 6 0 0.627465 1.900673 -0.638335 10 6 0 0.685672 0.806319 0.450613 11 7 0 5.608041 -2.563939 -0.439292 12 7 0 5.682421 -0.344425 0.248762 13 7 0 3.712252 1.013318 0.597765 14 7 0 2.538584 -2.226333 -0.429072 15 7 0 1.657251 -0.239367 0.190052 16 8 0 -0.927445 3.628301 0.059464 17 8 0 1.514968 2.958499 -0.411245 18 8 0 -5.127714 -1.760109 1.403739 19 8 0 -4.127416 -2.035334 -0.957717 20 8 0 -5.942455 -0.200622 -0.481173 21 8 0 -0.589939 0.205616 0.465370 22 8 0 -3.472115 -0.161259 0.503026 23 15 0 -4.794832 -0.955944 0.054440 24 1 0 5.669140 1.639210 0.793225 25 1 0 0.428595 -1.904896 -0.384388 26 1 0 -3.412001 1.438156 -0.816462 27 1 0 -2.438854 0.020513 -1.298660 28 1 0 -1.848866 1.680066 1.205992 29 1 0 -1.262187 2.426344 -1.600067 30 1 0 0.802193 1.403533 -1.606874 31 1 0 0.953684 1.285257 1.403199 32 1 0 6.619807 -2.578901 -0.420995 33 1 0 5.087688 -3.391923 -0.697731 34 1 0 -1.843287 3.940463 0.002057 35 1 0 2.383452 2.582872 -0.182675 36 1 0 -4.370876 -2.289658 1.714993 37 1 0 -4.819468 -2.518795 -1.447208 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4672699 0.1065006 0.0901246 377 basis functions, 724 primitive gaussians, 377 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2177.8608369535 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1531.22657091 A.U. after 15 cycles Convg = 0.2710D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004970819 RMS 0.001295163 Step number 5 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.22D+00 RLast= 8.49D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00265 0.00294 0.00615 0.00925 0.01336 Eigenvalues --- 0.01351 0.01831 0.02103 0.02182 0.02223 Eigenvalues --- 0.02230 0.02271 0.02345 0.02364 0.02382 Eigenvalues --- 0.02470 0.02655 0.02880 0.02885 0.03038 Eigenvalues --- 0.03756 0.04279 0.05053 0.05172 0.05206 Eigenvalues --- 0.05349 0.05381 0.05501 0.05515 0.05544 Eigenvalues --- 0.05784 0.05864 0.06044 0.06235 0.07748 Eigenvalues --- 0.08275 0.10148 0.11566 0.13402 0.13810 Eigenvalues --- 0.14085 0.14328 0.15385 0.15817 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16022 Eigenvalues --- 0.16063 0.17091 0.17147 0.19402 0.19738 Eigenvalues --- 0.21300 0.22016 0.22130 0.23604 0.23672 Eigenvalues --- 0.24109 0.24900 0.24995 0.25004 0.25191 Eigenvalues --- 0.25704 0.26391 0.27497 0.28002 0.28334 Eigenvalues --- 0.33901 0.34043 0.34195 0.34214 0.34235 Eigenvalues --- 0.34297 0.38034 0.38548 0.39848 0.40111 Eigenvalues --- 0.41319 0.41526 0.43285 0.44102 0.45051 Eigenvalues --- 0.49514 0.50118 0.50746 0.50978 0.51175 Eigenvalues --- 0.52065 0.52626 0.53160 0.55019 0.55855 Eigenvalues --- 0.57007 0.61250 0.63371 0.65627 0.70061 Eigenvalues --- 0.77243 0.82839 0.94122 0.99769 1.02495 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.716 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.19723 -0.19723 Cosine: 0.992 > 0.970 Length: 1.008 GDIIS step was calculated using 2 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.20124287 RMS(Int)= 0.02407963 Iteration 2 RMS(Cart)= 0.10851415 RMS(Int)= 0.00288140 Iteration 3 RMS(Cart)= 0.00630807 RMS(Int)= 0.00019998 Iteration 4 RMS(Cart)= 0.00001305 RMS(Int)= 0.00019993 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019993 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53229 -0.00016 -0.00092 -0.00316 -0.00404 2.52825 R2 2.52991 0.00115 0.00049 0.00140 0.00193 2.53185 R3 2.06375 -0.00278 0.00320 0.00296 0.00617 2.06992 R4 2.47465 0.00292 -0.00095 0.00265 0.00168 2.47633 R5 2.62368 -0.00243 0.00140 -0.00018 0.00117 2.62485 R6 2.04703 -0.00245 0.00231 0.00172 0.00404 2.05107 R7 2.85676 0.00169 -0.00126 0.00214 0.00088 2.85765 R8 2.71754 0.00161 0.00692 0.02030 0.02723 2.74476 R9 2.07342 -0.00009 -0.00048 -0.00089 -0.00137 2.07206 R10 2.07241 -0.00089 -0.00001 -0.00287 -0.00287 2.06953 R11 2.66840 -0.00012 0.00004 -0.00009 -0.00008 2.66831 R12 2.63842 -0.00047 -0.00047 -0.00223 -0.00270 2.63572 R13 2.62034 -0.00223 0.00208 0.00215 0.00428 2.62462 R14 2.55956 -0.00336 0.00117 -0.00131 -0.00014 2.55942 R15 2.54597 0.00128 0.00056 0.00212 0.00268 2.54865 R16 2.53550 0.00196 0.00063 0.00334 0.00397 2.53946 R17 2.61279 -0.00438 0.00109 -0.00566 -0.00460 2.60819 R18 2.95402 0.00035 0.00166 0.00595 0.00733 2.96135 R19 2.70784 0.00130 -0.00007 0.00617 0.00604 2.71389 R20 2.07748 -0.00055 0.00012 -0.00143 -0.00131 2.07616 R21 2.93588 0.00138 0.00122 0.00481 0.00594 2.94181 R22 2.66645 -0.00021 -0.00140 -0.00317 -0.00457 2.66188 R23 2.07969 -0.00043 0.00029 -0.00044 -0.00015 2.07954 R24 2.91949 -0.00050 0.00002 -0.00414 -0.00395 2.91554 R25 2.64442 -0.00034 -0.00216 -0.00574 -0.00790 2.63652 R26 2.08363 0.00005 0.00056 0.00162 0.00218 2.08581 R27 2.74194 0.00151 0.00136 0.00723 0.00859 2.75053 R28 2.66461 -0.00098 -0.00290 -0.00894 -0.01156 2.65305 R29 2.07752 0.00064 0.00033 0.00283 0.00316 2.08069 R30 1.91248 -0.00332 0.00294 0.00326 0.00620 1.91868 R31 1.91144 -0.00328 0.00293 0.00335 0.00627 1.91772 R32 1.83168 0.00066 -0.00041 -0.00013 -0.00055 1.83113 R33 1.83955 0.00497 0.00057 0.01188 0.01245 1.85200 R34 3.03423 0.00167 0.01050 0.02839 0.03889 3.07312 R35 1.84198 -0.00269 0.00436 0.00859 0.01294 1.85492 R36 3.06753 0.00300 0.01251 0.03387 0.04638 3.11390 R37 1.84408 -0.00338 0.00482 0.00806 0.01288 1.85696 R38 2.78658 -0.00237 -0.00008 -0.00044 -0.00052 2.78606 R39 3.03672 0.00070 0.01006 0.02550 0.03556 3.07228 A1 2.25178 -0.00247 0.00230 0.00068 0.00277 2.25455 A2 2.00944 0.00155 -0.00100 0.00238 0.00114 2.01057 A3 2.02174 0.00094 -0.00135 -0.00219 -0.00378 2.01796 A4 1.98564 -0.00099 0.00087 -0.00124 -0.00105 1.98460 A5 2.19977 -0.00017 0.00235 0.00228 0.00443 2.20420 A6 2.09768 0.00115 -0.00293 -0.00172 -0.00487 2.09282 A7 1.89201 0.00153 -0.00369 -0.00241 -0.00610 1.88591 A8 1.91717 0.00035 0.00068 0.01009 0.01069 1.92786 A9 1.92993 -0.00118 0.00411 -0.00231 0.00173 1.93166 A10 1.90359 -0.00043 -0.00279 -0.00245 -0.00524 1.89835 A11 1.91894 -0.00065 0.00056 -0.00796 -0.00738 1.91155 A12 1.90205 0.00039 0.00112 0.00499 0.00602 1.90807 A13 2.01274 0.00095 -0.00134 -0.00088 -0.00224 2.01049 A14 2.32666 0.00019 0.00055 0.00218 0.00288 2.32954 A15 1.94339 -0.00114 0.00072 -0.00137 -0.00081 1.94258 A16 2.13255 0.00038 0.00028 0.00230 0.00261 2.13516 A17 2.07800 -0.00020 0.00053 -0.00034 0.00012 2.07812 A18 2.07260 -0.00018 -0.00081 -0.00198 -0.00276 2.06983 A19 2.22544 -0.00184 0.00240 0.00193 0.00432 2.22976 A20 1.83325 0.00169 -0.00026 0.00267 0.00210 1.83534 A21 2.22120 0.00020 -0.00270 -0.00392 -0.00654 2.21466 A22 1.98643 0.00078 0.00014 0.00743 0.00792 1.99435 A23 1.89272 0.00147 -0.00324 0.00720 0.00427 1.89698 A24 1.92395 -0.00146 0.00197 -0.01094 -0.00910 1.91485 A25 1.87992 -0.00163 0.00224 0.00224 0.00365 1.88358 A26 1.87035 0.00090 -0.00261 -0.00050 -0.00303 1.86732 A27 1.90907 -0.00011 0.00161 -0.00576 -0.00401 1.90506 A28 1.79955 0.00111 -0.00087 -0.00036 -0.00222 1.79733 A29 1.96090 -0.00141 0.00115 -0.00464 -0.00329 1.95760 A30 1.93360 0.00018 -0.00105 -0.00304 -0.00376 1.92984 A31 1.91627 0.00061 -0.00178 0.00462 0.00323 1.91949 A32 1.91292 -0.00036 -0.00067 -0.00122 -0.00169 1.91123 A33 1.93582 -0.00004 0.00287 0.00439 0.00705 1.94287 A34 1.79771 -0.00082 -0.00068 -0.01164 -0.01299 1.78472 A35 1.94750 0.00165 -0.00004 0.01974 0.01989 1.96739 A36 1.89722 -0.00018 -0.00100 -0.01013 -0.01106 1.88616 A37 1.97925 -0.00064 -0.00073 -0.00150 -0.00182 1.97742 A38 1.86899 0.00076 -0.00098 0.00037 -0.00070 1.86830 A39 1.96370 -0.00078 0.00306 0.00111 0.00408 1.96778 A40 1.99232 -0.00206 -0.00188 -0.01323 -0.01496 1.97736 A41 1.84945 0.00059 0.00347 0.00746 0.01068 1.86013 A42 1.88739 0.00016 -0.00150 -0.00517 -0.00674 1.88066 A43 1.87614 0.00143 -0.00222 0.01058 0.00852 1.88466 A44 1.88212 0.00069 -0.00037 0.00463 0.00409 1.88621 A45 1.97911 -0.00092 0.00264 -0.00483 -0.00210 1.97701 A46 2.08045 0.00010 -0.00023 -0.00020 -0.00043 2.08002 A47 2.10032 0.00004 -0.00022 0.00000 -0.00022 2.10010 A48 2.10229 -0.00014 0.00044 0.00020 0.00064 2.10293 A49 2.06510 0.00125 -0.00105 0.00069 -0.00035 2.06475 A50 1.93175 0.00232 -0.00304 -0.00209 -0.00515 1.92660 A51 1.81460 -0.00005 -0.00082 -0.00056 -0.00175 1.81286 A52 1.84786 0.00050 -0.00033 0.00105 0.00021 1.84807 A53 2.24710 0.00368 0.00284 0.02250 0.02529 2.27238 A54 2.18775 -0.00420 -0.00256 -0.02450 -0.02701 2.16075 A55 1.88655 -0.00073 0.00214 0.00073 0.00287 1.88942 A56 1.88835 -0.00153 0.00156 -0.00653 -0.00497 1.88338 A57 1.96001 -0.00010 -0.01074 -0.02010 -0.03084 1.92917 A58 1.92903 0.00061 -0.00772 -0.01444 -0.02217 1.90686 A59 1.87292 0.00115 0.00084 0.00122 0.00124 1.87415 A60 2.09650 -0.00165 -0.00806 -0.02405 -0.03211 2.06439 A61 1.85063 0.00028 -0.00118 -0.00224 -0.00354 1.84708 A62 1.98278 -0.00013 0.00236 0.00709 0.00947 1.99225 A63 1.75559 0.00123 -0.00498 -0.00886 -0.01390 1.74169 A64 2.01984 -0.00118 0.00164 0.00147 0.00311 2.02296 A65 1.73601 0.00179 -0.00376 -0.00450 -0.00834 1.72767 A66 2.08138 -0.00144 0.00432 0.00430 0.00865 2.09004 D1 0.01354 0.00045 0.00047 0.02518 0.02567 0.03921 D2 -3.10386 -0.00058 0.00565 -0.02033 -0.01476 -3.11862 D3 0.02341 -0.00056 0.00283 -0.02517 -0.02240 0.00100 D4 3.14067 0.00047 -0.00237 0.02066 0.01822 -3.12429 D5 0.00838 -0.00145 0.00771 -0.05781 -0.05010 -0.04172 D6 -3.11872 -0.00004 -0.00111 -0.00258 -0.00384 -3.12256 D7 -0.00776 0.00177 -0.00994 0.06997 0.06001 0.05226 D8 3.10171 0.00121 -0.01165 0.03744 0.02514 3.12685 D9 3.12028 0.00045 -0.00150 0.01833 0.01708 3.13736 D10 -0.05344 -0.00012 -0.00320 -0.01419 -0.01779 -0.07123 D11 -2.92696 -0.00115 0.03620 -0.12284 -0.08685 -3.01382 D12 1.26443 -0.00062 0.03554 -0.13545 -0.09968 1.16475 D13 -0.82510 -0.00052 0.03437 -0.12634 -0.09200 -0.91710 D14 -0.84852 -0.00055 0.03095 -0.12138 -0.09068 -0.93920 D15 -2.94032 -0.00002 0.03029 -0.13399 -0.10350 -3.04382 D16 1.25334 0.00008 0.02911 -0.12488 -0.09582 1.15752 D17 1.25146 -0.00060 0.03531 -0.11013 -0.07501 1.17645 D18 -0.84034 -0.00007 0.03464 -0.12274 -0.08783 -0.92817 D19 -2.92987 0.00003 0.03347 -0.11363 -0.08015 -3.01002 D20 -3.12462 0.00062 -0.00189 0.00488 0.00300 -3.12163 D21 1.07158 -0.00044 0.00120 -0.00447 -0.00330 1.06828 D22 -1.01305 -0.00026 0.00120 -0.00428 -0.00306 -1.01610 D23 3.13688 -0.00009 -0.00009 -0.00305 -0.00313 3.13375 D24 -0.01321 -0.00016 -0.00011 -0.00686 -0.00696 -0.02017 D25 -0.03834 -0.00003 -0.00376 -0.00631 -0.00999 -0.04834 D26 3.09475 -0.00010 -0.00378 -0.01013 -0.01382 3.08092 D27 0.05796 -0.00014 0.00416 0.00583 0.00998 0.06794 D28 3.11678 0.00052 -0.00608 0.01419 0.00809 3.12487 D29 -3.05735 -0.00020 0.00702 0.00831 0.01524 -3.04211 D30 0.00147 0.00045 -0.00322 0.01667 0.01335 0.01482 D31 -3.11490 0.00050 0.00098 0.02730 0.02835 -3.08654 D32 -0.00595 0.00058 -0.00260 0.02414 0.02166 0.01571 D33 -3.13644 -0.00015 0.00686 0.00898 0.01584 -3.12059 D34 -0.01205 -0.00011 0.00607 0.00910 0.01518 0.00314 D35 0.01363 -0.00009 0.00687 0.01278 0.01964 0.03327 D36 3.13802 -0.00005 0.00609 0.01290 0.01898 -3.12618 D37 -0.01793 -0.00005 -0.00188 -0.00642 -0.00826 -0.02619 D38 3.11545 -0.00011 -0.00189 -0.01009 -0.01192 3.10354 D39 -0.06071 0.00041 -0.00525 0.00848 0.00325 -0.05746 D40 -3.10180 -0.00042 0.00711 -0.00205 0.00498 -3.09682 D41 0.00341 -0.00124 0.00743 -0.04854 -0.04110 -0.03769 D42 -3.10746 -0.00088 0.00897 -0.01853 -0.01024 -3.11770 D43 3.06250 -0.00072 -0.00266 -0.03984 -0.04229 3.02021 D44 -0.04837 -0.00036 -0.00112 -0.00982 -0.01143 -0.05980 D45 -2.20294 -0.00065 0.01104 0.05181 0.06287 -2.14007 D46 2.01827 -0.00135 0.01310 0.04879 0.06194 2.08021 D47 -0.15772 -0.00038 0.00929 0.04880 0.05800 -0.09971 D48 -0.10393 0.00056 0.00862 0.06710 0.07591 -0.02801 D49 -2.16591 -0.00014 0.01068 0.06408 0.07499 -2.09092 D50 1.94129 0.00082 0.00687 0.06410 0.07105 2.01234 D51 1.94852 0.00006 0.01032 0.06126 0.07152 2.02004 D52 -0.11346 -0.00064 0.01238 0.05824 0.07059 -0.04287 D53 -2.28944 0.00033 0.00857 0.05825 0.06665 -2.22279 D54 2.63014 0.00015 -0.01082 -0.03467 -0.04552 2.58462 D55 0.47299 -0.00069 -0.01043 -0.04943 -0.06009 0.41290 D56 -1.55423 -0.00081 -0.00940 -0.04702 -0.05637 -1.61060 D57 -0.26142 0.00011 -0.00357 -0.05734 -0.06077 -0.32219 D58 -2.39048 0.00051 -0.00225 -0.05870 -0.06084 -2.45132 D59 1.71708 0.00051 -0.00541 -0.06640 -0.07173 1.64534 D60 1.83154 -0.00063 -0.00357 -0.06075 -0.06429 1.76725 D61 -0.29751 -0.00023 -0.00225 -0.06210 -0.06437 -0.36188 D62 -2.47314 -0.00023 -0.00541 -0.06981 -0.07526 -2.54840 D63 -2.32119 -0.00052 -0.00159 -0.05309 -0.05451 -2.37570 D64 1.83294 -0.00011 -0.00027 -0.05445 -0.05459 1.77835 D65 -0.34269 -0.00012 -0.00343 -0.06215 -0.06548 -0.40817 D66 -1.24916 0.00024 -0.01441 -0.05685 -0.07170 -1.32086 D67 3.04236 -0.00069 -0.01293 -0.05655 -0.06904 2.97331 D68 0.92561 -0.00061 -0.01279 -0.06097 -0.07375 0.85186 D69 2.62073 0.00050 -0.00281 0.04654 0.04366 2.66438 D70 0.55955 -0.00049 -0.00133 0.03602 0.03466 0.59421 D71 -1.56787 0.00018 -0.00559 0.04033 0.03481 -1.53306 D72 -1.55496 0.00164 -0.00369 0.06218 0.05842 -1.49654 D73 2.66704 0.00065 -0.00222 0.05166 0.04942 2.71647 D74 0.53962 0.00132 -0.00647 0.05597 0.04957 0.58919 D75 0.62171 0.00077 -0.00099 0.06288 0.06190 0.68361 D76 -1.43947 -0.00023 0.00048 0.05236 0.05290 -1.38657 D77 2.71629 0.00045 -0.00377 0.05666 0.05305 2.76934 D78 2.83802 -0.00067 -0.02961 -0.09347 -0.12337 2.71465 D79 0.81738 -0.00032 -0.02824 -0.09100 -0.11904 0.69833 D80 -1.30721 -0.00024 -0.02873 -0.09122 -0.11986 -1.42707 D81 -1.82908 -0.00207 -0.04333 -0.25910 -0.30233 -2.13141 D82 1.27462 -0.00262 -0.04529 -0.29680 -0.34201 0.93260 D83 0.21678 -0.00158 -0.04160 -0.25052 -0.29225 -0.07547 D84 -2.96270 -0.00213 -0.04357 -0.28822 -0.33193 2.98855 D85 2.35656 -0.00145 -0.03994 -0.24746 -0.28734 2.06922 D86 -0.82292 -0.00200 -0.04191 -0.28515 -0.32702 -1.14995 D87 -0.65099 0.00011 0.00729 0.00597 0.01348 -0.63751 D88 -2.78793 0.00143 0.00875 0.01172 0.02053 -2.76740 D89 1.41659 0.00017 0.00910 0.00176 0.01096 1.42755 D90 0.85101 0.00187 0.00161 0.01724 0.01890 0.86991 D91 3.08864 0.00045 0.00449 0.02243 0.02694 3.11558 D92 -0.94960 -0.00054 0.00774 0.02565 0.03333 -0.91627 D93 1.49242 0.00022 0.01175 0.04808 0.05979 1.55222 D94 -0.72307 0.00102 0.00842 0.03947 0.04788 -0.67519 D95 -2.97582 0.00221 0.00479 0.03654 0.04137 -2.93445 D96 3.06506 0.00088 0.00244 0.01683 0.01938 3.08444 D97 1.17273 -0.00015 0.00598 0.02241 0.02829 1.20102 D98 -1.03886 0.00082 0.00420 0.02151 0.02571 -1.01315 Item Value Threshold Converged? Maximum Force 0.004971 0.002500 NO RMS Force 0.001295 0.001667 YES Maximum Displacement 1.784395 0.010000 NO RMS Displacement 0.298756 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.350109 0.000000 3 C 7.616893 4.824437 0.000000 4 C 2.669793 2.125734 6.569975 0.000000 5 C 2.306488 3.524869 7.892901 1.412011 0.000000 6 C 2.203467 2.209942 5.773400 1.394762 2.369760 7 C 6.475131 4.182136 1.512201 5.712007 6.998725 8 C 5.861173 4.678376 2.586583 5.713044 6.818771 9 C 4.321085 3.675164 3.591484 4.301784 5.316901 10 C 4.312680 2.580241 3.547028 3.613433 4.838412 11 N 3.539014 4.303321 8.896490 2.423627 1.354387 12 N 1.337892 4.436138 8.340816 2.379742 1.348687 13 N 1.339796 3.518591 6.343659 2.458964 2.827938 14 N 4.032922 1.310418 6.082727 1.388891 2.573198 15 N 3.539799 1.389010 4.532304 2.203859 3.516389 16 O 6.324043 5.741225 3.571347 6.595348 7.608522 17 O 3.780582 4.547813 4.861868 4.605340 5.338070 18 O 10.488658 6.607295 3.873994 8.723202 10.128721 19 O 9.381763 5.607193 3.064697 7.599018 8.931446 20 O 10.829934 7.500706 3.288912 9.469286 10.831748 21 O 5.620867 2.800387 2.396037 4.465245 5.815212 22 O 8.432691 5.084077 1.452467 7.058819 8.449202 23 P 9.815642 6.215745 2.643944 8.254764 9.639784 24 H 1.095354 5.391618 8.285613 3.764690 3.273701 25 H 5.410575 1.085379 4.291153 3.188584 4.568506 26 H 8.327079 5.860046 1.096484 7.508008 8.789503 27 H 7.384266 4.497510 1.095150 6.202414 7.491247 28 H 7.003997 4.842991 2.148160 6.354218 7.632897 29 H 6.380743 5.213080 2.601425 6.232735 7.295046 30 H 4.276447 3.506135 3.727257 4.059103 5.030900 31 H 4.373166 3.246296 4.197136 4.018996 5.133634 32 H 3.843750 5.295281 9.825779 3.332878 2.050854 33 H 4.363050 4.125889 8.824547 2.641164 2.062089 34 H 7.277088 6.479478 3.531908 7.474361 8.523537 35 H 2.877200 4.209247 5.470440 3.916682 4.532326 36 H 9.949294 5.927920 3.976562 8.050852 9.449003 37 H 10.217815 6.450737 3.897468 8.402116 9.701493 6 7 8 9 10 6 C 0.000000 7 C 4.721535 0.000000 8 C 4.534494 1.567077 0.000000 9 C 3.068478 2.444382 1.556740 0.000000 10 C 2.501728 2.288687 2.413209 1.542839 0.000000 11 N 3.639318 8.118106 8.042403 6.572751 6.026705 12 N 2.662379 7.310920 6.867539 5.313491 5.106212 13 N 1.343827 5.153441 4.583220 3.055065 3.000417 14 N 2.298222 5.454469 5.798996 4.612548 3.673704 15 N 1.380196 3.540644 3.702927 2.504986 1.455516 16 O 5.292310 2.470889 1.408605 2.430241 3.225006 17 O 3.247870 3.606852 2.459252 1.395186 2.455527 18 O 8.346019 4.842855 6.313027 7.096783 6.393408 19 O 7.328034 4.344342 5.491362 6.080835 5.700742 20 O 8.880224 4.680405 5.733483 6.871709 6.737742 21 O 3.631013 1.436127 2.429648 2.363766 1.403932 22 O 6.415661 2.399552 3.828167 4.697439 4.223146 23 P 7.764957 3.934047 5.221395 6.126190 5.733387 24 H 3.202422 7.089649 6.289143 4.809493 5.025669 25 H 3.236068 3.899882 4.722929 4.045568 2.875661 26 H 6.625523 2.155953 2.795064 4.103911 4.351001 27 H 5.546244 2.157676 2.903885 3.595098 3.656539 28 H 5.309415 1.098658 2.160769 3.130029 2.809521 29 H 5.143989 2.208754 1.100445 2.185960 3.267057 30 H 3.039625 2.956157 2.169708 1.103763 2.144064 31 H 2.829997 2.765771 2.858923 2.151431 1.101052 32 H 4.420515 9.011077 8.836460 7.328874 6.879414 33 H 4.008557 8.168860 8.266352 6.877291 6.196702 34 H 6.202542 2.756378 1.943777 3.267677 4.029893 35 H 2.553583 4.168407 3.263360 1.935968 2.484874 36 H 7.771044 4.747423 6.271719 6.858671 5.984115 37 H 8.193436 5.254978 6.324180 6.944945 6.642146 11 12 13 14 15 11 N 0.000000 12 N 2.324158 0.000000 13 N 4.181125 2.418612 0.000000 14 N 3.095463 3.730275 3.598521 0.000000 15 N 4.627408 4.022935 2.436716 2.260599 0.000000 16 O 8.901031 7.473688 5.074276 6.835136 4.612835 17 O 6.672200 4.988413 2.639900 5.269523 3.210184 18 O 10.831028 10.927040 9.277551 7.737594 6.971306 19 O 9.579598 9.740952 8.269033 6.630886 6.062690 20 O 11.670480 11.443449 9.581314 8.694027 7.571672 21 O 6.867040 6.287328 4.343140 4.093471 2.313288 22 O 9.353468 9.048065 7.162676 6.351146 5.064708 23 P 10.426852 10.338906 8.589293 7.394072 6.421476 24 H 4.381405 2.058535 2.064948 5.127073 4.467646 25 H 5.233435 5.519591 4.497767 2.139844 2.147297 26 H 9.835586 9.139929 7.048929 7.106188 5.455419 27 H 8.417906 8.004078 6.192083 5.661419 4.368050 28 H 8.777738 7.896138 5.664698 6.123481 4.150653 29 H 8.471705 7.347464 5.184781 6.282860 4.368685 30 H 6.201194 5.115167 3.164448 4.317193 2.583900 31 H 6.359863 5.260847 3.080469 4.230317 2.079696 32 H 1.015323 2.512742 4.734168 4.106999 5.521937 33 H 1.014812 3.248905 4.798934 2.824474 4.747309 34 H 9.799859 8.418710 6.028969 7.626157 5.440133 35 H 5.883202 4.109679 1.741011 4.752088 2.850031 36 H 10.094758 10.308034 8.780552 7.005812 6.409858 37 H 10.285861 10.537021 9.138154 7.401604 6.963206 16 17 18 19 20 16 O 0.000000 17 O 2.619677 0.000000 18 O 7.065752 8.377540 0.000000 19 O 6.617785 7.468439 2.611863 0.000000 20 O 6.430493 8.118721 2.603816 2.647968 0.000000 21 O 3.434271 3.580539 4.996740 4.404110 5.424332 22 O 4.652701 5.966439 2.487372 2.489082 2.682461 23 P 6.076187 7.439782 1.626224 1.647806 1.474321 24 H 6.566747 3.979538 11.338107 10.243154 11.545374 25 H 5.843939 5.119844 5.604835 4.696436 6.668119 26 H 3.511318 5.237548 4.256068 3.564788 3.006289 27 H 4.134401 4.945717 4.219426 2.675748 3.572147 28 H 2.433266 4.031721 4.829834 4.906899 4.823887 29 H 2.078990 3.057628 6.474103 5.321776 5.495420 30 H 3.289898 2.087020 7.233499 5.832523 6.899663 31 H 3.199185 2.532614 6.831137 6.500948 7.308772 32 H 9.635952 7.288543 11.842189 10.563300 12.643719 33 H 9.218267 7.162099 10.438360 9.194768 11.412934 34 H 0.968992 3.547413 6.915866 6.577279 6.016664 35 H 3.477299 0.980038 8.777344 7.892479 8.757596 36 H 7.089249 8.138383 0.981583 2.708336 3.427958 37 H 7.446328 8.330337 3.014798 0.982661 2.746298 21 22 23 24 25 21 O 0.000000 22 O 2.853480 0.000000 23 P 4.353366 1.625783 0.000000 24 H 6.388390 9.187829 10.607461 0.000000 25 H 2.536724 4.307384 5.317956 6.433831 0.000000 26 H 3.352149 2.082476 2.886026 8.902912 5.375196 27 H 2.606715 2.090983 2.874051 8.098645 3.980744 28 H 2.074797 2.584991 4.155772 7.563266 4.534675 29 H 3.141819 4.023617 5.173643 6.780224 5.216776 30 H 2.746456 4.899758 6.153353 4.833758 3.905262 31 H 2.098794 4.736878 6.326592 4.976134 3.577138 32 H 7.795347 10.329458 11.417850 4.490134 6.242548 33 H 6.854383 9.156511 10.122432 5.284151 4.916545 34 H 3.976729 4.583506 5.872408 7.509353 6.464819 35 H 3.817310 6.455716 7.953499 3.116105 4.939384 36 H 4.620875 2.582172 2.174373 10.843387 4.892824 37 H 5.368230 3.362954 2.179187 11.079834 5.542542 26 27 28 29 30 26 H 0.000000 27 H 1.787839 0.000000 28 H 2.531121 3.061231 0.000000 29 H 2.554633 2.665782 2.941723 0.000000 30 H 4.270849 3.399276 3.863730 2.305672 0.000000 31 H 4.912796 4.521353 2.874143 3.880403 3.020621 32 H 10.739106 9.342798 9.662250 9.250773 6.956656 33 H 9.810691 8.307341 8.844581 8.679188 6.466965 34 H 3.186732 4.202836 2.580914 2.261990 4.003260 35 H 5.977451 5.504792 4.574648 3.920994 2.478382 36 H 4.581270 4.247742 4.777559 6.537966 6.989434 37 H 4.230785 3.453597 5.815397 6.045017 6.624334 31 32 33 34 35 31 H 0.000000 32 H 7.158724 0.000000 33 H 6.601053 1.762462 0.000000 34 H 4.043370 10.552251 10.081638 0.000000 35 H 2.433559 6.460992 6.433035 4.433335 0.000000 36 H 6.411810 11.108887 9.663894 7.071393 8.436540 37 H 7.466696 11.259084 9.860025 7.344572 8.776335 36 37 36 H 0.000000 37 H 3.252653 0.000000 Framework group C1[X(C10H14N5O7P)] Deg. of freedom 105 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.892559 0.870817 0.143953 2 6 0 -1.395509 -1.666779 -0.360718 3 6 0 2.717826 0.728743 0.424865 4 6 0 -3.482650 -1.386094 -0.071238 5 6 0 -4.869102 -1.435058 0.191691 6 6 0 -2.955741 -0.106134 -0.242792 7 6 0 1.549630 1.302425 -0.345172 8 6 0 0.755087 2.413398 0.423055 9 6 0 -0.694818 1.847539 0.455020 10 6 0 -0.657206 0.786818 -0.664716 11 7 0 -5.531261 -2.602534 0.373096 12 7 0 -5.560448 -0.280422 0.280070 13 7 0 -3.593481 1.069956 -0.116418 14 7 0 -2.492142 -2.355605 -0.160448 15 7 0 -1.606650 -0.297677 -0.462348 16 8 0 0.775343 3.647180 -0.256311 17 8 0 -1.662134 2.831897 0.250370 18 8 0 5.159464 -1.816965 -1.176885 19 8 0 3.994578 -1.959571 1.156468 20 8 0 5.874803 -0.153293 0.694036 21 8 0 0.635353 0.238909 -0.654189 22 8 0 3.455903 -0.149985 -0.465494 23 15 0 4.757035 -0.926887 0.123275 24 1 0 -5.499291 1.776939 0.246998 25 1 0 -0.398505 -2.072454 -0.500213 26 1 0 3.385281 1.530571 0.762288 27 1 0 2.367113 0.159973 1.292537 28 1 0 1.907993 1.752965 -1.280928 29 1 0 1.131873 2.516924 1.451789 30 1 0 -0.830576 1.307380 1.407957 31 1 0 -0.909131 1.289097 -1.611587 32 1 0 -6.532361 -2.582816 0.541298 33 1 0 -5.034436 -3.486138 0.325651 34 1 0 1.648233 4.048664 -0.130534 35 1 0 -2.465481 2.396066 -0.103408 36 1 0 4.384671 -2.326723 -1.498361 37 1 0 4.660718 -2.382588 1.742075 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4641632 0.1096682 0.0920682 377 basis functions, 724 primitive gaussians, 377 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2187.2381780809 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1531.22371478 A.U. after 16 cycles Convg = 0.5964D-08 -V/T = 2.0079 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.032004456 RMS 0.005300803 Step number 6 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-9.86D-01 RLast= 9.37D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00254 0.00296 0.00863 0.00981 0.01335 Eigenvalues --- 0.01427 0.01926 0.02106 0.02186 0.02225 Eigenvalues --- 0.02231 0.02302 0.02366 0.02380 0.02431 Eigenvalues --- 0.02471 0.02752 0.02879 0.02881 0.03014 Eigenvalues --- 0.03745 0.04277 0.05136 0.05137 0.05282 Eigenvalues --- 0.05341 0.05405 0.05492 0.05516 0.05674 Eigenvalues --- 0.05726 0.05909 0.06133 0.06344 0.07724 Eigenvalues --- 0.08190 0.10650 0.11588 0.13773 0.13995 Eigenvalues --- 0.14267 0.14340 0.15466 0.15978 0.15998 Eigenvalues --- 0.16000 0.16000 0.16002 0.16015 0.16031 Eigenvalues --- 0.16448 0.17241 0.17603 0.19329 0.20118 Eigenvalues --- 0.21222 0.22006 0.22089 0.23597 0.23915 Eigenvalues --- 0.24442 0.24843 0.24992 0.25002 0.25609 Eigenvalues --- 0.26007 0.27412 0.27793 0.28154 0.33892 Eigenvalues --- 0.34038 0.34187 0.34208 0.34233 0.34291 Eigenvalues --- 0.37373 0.38083 0.38577 0.39846 0.41319 Eigenvalues --- 0.41455 0.43247 0.44025 0.44173 0.45054 Eigenvalues --- 0.49623 0.50647 0.50939 0.51154 0.51498 Eigenvalues --- 0.52349 0.52979 0.54264 0.55187 0.56432 Eigenvalues --- 0.57187 0.61249 0.63262 0.65108 0.71802 Eigenvalues --- 0.77244 0.82137 0.94092 0.99771 1.02225 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.931 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.11971326 RMS(Int)= 0.00247671 Iteration 2 RMS(Cart)= 0.00549326 RMS(Int)= 0.00018830 Iteration 3 RMS(Cart)= 0.00000647 RMS(Int)= 0.00018827 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018827 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52825 -0.00271 0.00000 -0.00086 -0.00089 2.52736 R2 2.53185 0.00063 0.00000 0.00009 0.00009 2.53194 R3 2.06992 -0.00499 0.00000 -0.00814 -0.00814 2.06178 R4 2.47633 -0.00106 0.00000 0.00168 0.00161 2.47794 R5 2.62485 -0.00250 0.00000 -0.00392 -0.00392 2.62093 R6 2.05107 -0.00372 0.00000 -0.00606 -0.00606 2.04501 R7 2.85765 0.00044 0.00000 0.00328 0.00328 2.86092 R8 2.74476 -0.00431 0.00000 -0.00891 -0.00891 2.73586 R9 2.07206 -0.00026 0.00000 0.00011 0.00011 2.07216 R10 2.06953 -0.00004 0.00000 -0.00044 -0.00044 2.06909 R11 2.66831 0.00041 0.00000 0.00033 0.00032 2.66864 R12 2.63572 0.00352 0.00000 0.00342 0.00348 2.63920 R13 2.62462 -0.00779 0.00000 -0.00789 -0.00793 2.61670 R14 2.55942 -0.00431 0.00000 -0.00473 -0.00473 2.55469 R15 2.54865 -0.00047 0.00000 -0.00075 -0.00078 2.54787 R16 2.53946 0.00101 0.00000 0.00051 0.00054 2.54000 R17 2.60819 0.00884 0.00000 0.00221 0.00227 2.61046 R18 2.96135 -0.00413 0.00000 -0.00836 -0.00826 2.95309 R19 2.71389 -0.00100 0.00000 -0.00148 -0.00141 2.71247 R20 2.07616 -0.00017 0.00000 -0.00059 -0.00059 2.07557 R21 2.94181 -0.00018 0.00000 -0.00013 -0.00015 2.94167 R22 2.66188 0.00077 0.00000 0.00242 0.00242 2.66430 R23 2.07954 -0.00045 0.00000 -0.00095 -0.00095 2.07859 R24 2.91554 0.01515 0.00000 0.01771 0.01760 2.93314 R25 2.63652 -0.00399 0.00000 -0.00096 -0.00096 2.63556 R26 2.08581 0.00007 0.00000 -0.00044 -0.00044 2.08537 R27 2.75053 0.01388 0.00000 0.01100 0.01100 2.76153 R28 2.65305 0.00100 0.00000 0.00474 0.00471 2.65775 R29 2.08069 0.00059 0.00000 0.00069 0.00069 2.08138 R30 1.91868 -0.00612 0.00000 -0.00708 -0.00708 1.91160 R31 1.91772 -0.00611 0.00000 -0.00701 -0.00701 1.91070 R32 1.83113 0.00058 0.00000 0.00106 0.00106 1.83219 R33 1.85200 0.00310 0.00000 0.00394 0.00394 1.85594 R34 3.07312 -0.01088 0.00000 -0.01411 -0.01411 3.05901 R35 1.85492 -0.00829 0.00000 -0.00822 -0.00822 1.84670 R36 3.11390 -0.01112 0.00000 -0.01602 -0.01602 3.09788 R37 1.85696 -0.00888 0.00000 -0.00938 -0.00938 1.84758 R38 2.78606 -0.00284 0.00000 -0.00120 -0.00120 2.78487 R39 3.07228 -0.01049 0.00000 -0.01417 -0.01417 3.05811 A1 2.25455 -0.00403 0.00000 -0.00937 -0.00941 2.24514 A2 2.01057 0.00226 0.00000 0.00582 0.00583 2.01640 A3 2.01796 0.00179 0.00000 0.00364 0.00365 2.02160 A4 1.98460 0.00481 0.00000 0.00493 0.00489 1.98949 A5 2.20420 -0.00342 0.00000 -0.00804 -0.00807 2.19612 A6 2.09282 -0.00125 0.00000 0.00399 0.00395 2.09676 A7 1.88591 0.00107 0.00000 0.00666 0.00666 1.89257 A8 1.92786 -0.00079 0.00000 -0.00176 -0.00178 1.92608 A9 1.93166 -0.00045 0.00000 -0.00630 -0.00631 1.92535 A10 1.89835 0.00011 0.00000 0.00281 0.00281 1.90116 A11 1.91155 -0.00036 0.00000 -0.00163 -0.00161 1.90994 A12 1.90807 0.00043 0.00000 0.00041 0.00040 1.90847 A13 2.01049 0.00525 0.00000 0.00975 0.00972 2.02021 A14 2.32954 -0.00512 0.00000 -0.00795 -0.00799 2.32155 A15 1.94258 -0.00010 0.00000 -0.00152 -0.00149 1.94108 A16 2.13516 -0.00061 0.00000 -0.00036 -0.00034 2.13482 A17 2.07812 0.00126 0.00000 0.00076 0.00070 2.07882 A18 2.06983 -0.00065 0.00000 -0.00033 -0.00030 2.06953 A19 2.22976 -0.01316 0.00000 -0.02014 -0.02044 2.20932 A20 1.83534 0.00028 0.00000 0.00297 0.00285 1.83820 A21 2.21466 0.01313 0.00000 0.02030 0.02000 2.23466 A22 1.99435 -0.00110 0.00000 -0.00095 -0.00091 1.99344 A23 1.89698 0.00065 0.00000 0.00515 0.00513 1.90211 A24 1.91485 -0.00014 0.00000 -0.00392 -0.00391 1.91094 A25 1.88358 0.00004 0.00000 -0.00669 -0.00666 1.87692 A26 1.86732 0.00108 0.00000 0.00804 0.00799 1.87531 A27 1.90506 -0.00053 0.00000 -0.00179 -0.00179 1.90327 A28 1.79733 0.00291 0.00000 0.00821 0.00820 1.80553 A29 1.95760 0.00057 0.00000 -0.00480 -0.00488 1.95272 A30 1.92984 -0.00234 0.00000 0.00046 0.00049 1.93033 A31 1.91949 -0.00037 0.00000 0.00297 0.00299 1.92249 A32 1.91123 -0.00091 0.00000 -0.00002 -0.00003 1.91120 A33 1.94287 0.00026 0.00000 -0.00565 -0.00566 1.93721 A34 1.78472 -0.00104 0.00000 -0.00054 -0.00059 1.78413 A35 1.96739 -0.00608 0.00000 -0.01881 -0.01889 1.94850 A36 1.88616 -0.00188 0.00000 -0.00881 -0.00889 1.87728 A37 1.97742 0.01017 0.00000 0.03204 0.03218 2.00960 A38 1.86830 -0.00031 0.00000 0.00419 0.00412 1.87242 A39 1.96778 -0.00098 0.00000 -0.00771 -0.00820 1.95958 A40 1.97736 0.02220 0.00000 0.04485 0.04453 2.02188 A41 1.86013 -0.00566 0.00000 -0.01291 -0.01266 1.84747 A42 1.88066 0.00008 0.00000 0.01411 0.01348 1.89414 A43 1.88466 -0.01113 0.00000 -0.02984 -0.02957 1.85509 A44 1.88621 -0.00363 0.00000 0.00444 0.00323 1.88944 A45 1.97701 -0.00109 0.00000 -0.01990 -0.01989 1.95712 A46 2.08002 0.00016 0.00000 0.00070 0.00070 2.08072 A47 2.10010 0.00011 0.00000 0.00052 0.00052 2.10062 A48 2.10293 -0.00027 0.00000 -0.00120 -0.00120 2.10172 A49 2.06475 -0.00036 0.00000 0.00116 0.00106 2.06581 A50 1.92660 0.01124 0.00000 0.01986 0.01989 1.94649 A51 1.81286 0.00113 0.00000 0.00015 0.00007 1.81293 A52 1.84807 -0.00592 0.00000 -0.00536 -0.00542 1.84265 A53 2.27238 -0.02590 0.00000 -0.03340 -0.03366 2.23872 A54 2.16075 0.03200 0.00000 0.04082 0.04061 2.20136 A55 1.88942 -0.00088 0.00000 -0.00471 -0.00471 1.88471 A56 1.88338 -0.00028 0.00000 -0.00404 -0.00404 1.87933 A57 1.92917 0.00112 0.00000 0.01490 0.01490 1.94407 A58 1.90686 0.00140 0.00000 0.01310 0.01310 1.91996 A59 1.87415 0.00466 0.00000 0.01278 0.01265 1.88681 A60 2.06439 0.00057 0.00000 0.00812 0.00812 2.07251 A61 1.84708 0.00009 0.00000 0.00329 0.00322 1.85031 A62 1.99225 -0.00080 0.00000 -0.00426 -0.00425 1.98800 A63 1.74169 0.00261 0.00000 0.01136 0.01133 1.75301 A64 2.02296 -0.00178 0.00000 -0.00679 -0.00679 2.01617 A65 1.72767 0.00283 0.00000 0.01097 0.01093 1.73861 A66 2.09004 -0.00197 0.00000 -0.01007 -0.01006 2.07998 D1 0.03921 -0.00196 0.00000 -0.01600 -0.01596 0.02325 D2 -3.11862 -0.00019 0.00000 -0.00941 -0.00951 -3.12813 D3 0.00100 0.00053 0.00000 -0.00284 -0.00311 -0.00210 D4 -3.12429 -0.00125 0.00000 -0.00948 -0.00958 -3.13388 D5 -0.04172 0.00348 0.00000 0.02081 0.02069 -0.02102 D6 -3.12256 0.00058 0.00000 0.00357 0.00336 -3.11920 D7 0.05226 -0.00393 0.00000 -0.02288 -0.02277 0.02949 D8 3.12685 0.00076 0.00000 0.01386 0.01308 3.13993 D9 3.13736 -0.00134 0.00000 -0.00731 -0.00698 3.13038 D10 -0.07123 0.00334 0.00000 0.02943 0.02887 -0.04236 D11 -3.01382 -0.00042 0.00000 -0.01642 -0.01639 -3.03021 D12 1.16475 -0.00021 0.00000 -0.01095 -0.01098 1.15378 D13 -0.91710 0.00012 0.00000 -0.00956 -0.00957 -0.92667 D14 -0.93920 -0.00010 0.00000 -0.00999 -0.00997 -0.94917 D15 -3.04382 0.00011 0.00000 -0.00452 -0.00455 -3.04836 D16 1.15752 0.00044 0.00000 -0.00313 -0.00314 1.15438 D17 1.17645 -0.00038 0.00000 -0.01484 -0.01480 1.16165 D18 -0.92817 -0.00018 0.00000 -0.00937 -0.00939 -0.93755 D19 -3.01002 0.00016 0.00000 -0.00798 -0.00798 -3.01800 D20 -3.12163 -0.00016 0.00000 0.00151 0.00151 -3.12011 D21 1.06828 0.00011 0.00000 -0.00185 -0.00186 1.06642 D22 -1.01610 -0.00026 0.00000 -0.00307 -0.00307 -1.01917 D23 3.13375 0.00032 0.00000 0.00369 0.00377 3.13752 D24 -0.02017 0.00110 0.00000 0.01058 0.01066 -0.00951 D25 -0.04834 0.00102 0.00000 0.01326 0.01329 -0.03505 D26 3.08092 0.00180 0.00000 0.02015 0.02018 3.10110 D27 0.06794 -0.00363 0.00000 -0.03459 -0.03426 0.03368 D28 3.12487 0.00020 0.00000 0.00534 0.00520 3.13006 D29 -3.04211 -0.00402 0.00000 -0.04183 -0.04151 -3.08362 D30 0.01482 -0.00020 0.00000 -0.00189 -0.00205 0.01277 D31 -3.08654 -0.00288 0.00000 -0.02092 -0.02059 -3.10713 D32 0.01571 -0.00210 0.00000 -0.01142 -0.01118 0.00453 D33 -3.12059 -0.00003 0.00000 -0.00537 -0.00538 -3.12597 D34 0.00314 0.00000 0.00000 -0.00436 -0.00437 -0.00123 D35 0.03327 -0.00083 0.00000 -0.01224 -0.01224 0.02104 D36 -3.12618 -0.00079 0.00000 -0.01123 -0.01123 -3.13741 D37 -0.02619 0.00086 0.00000 0.01055 0.01068 -0.01551 D38 3.10354 0.00161 0.00000 0.01718 0.01730 3.12084 D39 -0.05746 0.00271 0.00000 0.02997 0.02980 -0.02766 D40 -3.09682 -0.00091 0.00000 -0.01682 -0.01706 -3.11389 D41 -0.03769 0.00238 0.00000 0.01382 0.01383 -0.02386 D42 -3.11770 0.00074 0.00000 -0.01652 -0.01747 -3.13517 D43 3.02021 0.00448 0.00000 0.05070 0.05144 3.07164 D44 -0.05980 0.00284 0.00000 0.02037 0.02013 -0.03967 D45 -2.14007 0.00082 0.00000 -0.00151 -0.00153 -2.14160 D46 2.08021 -0.00072 0.00000 -0.00752 -0.00751 2.07270 D47 -0.09971 0.00029 0.00000 0.00309 0.00310 -0.09662 D48 -0.02801 0.00097 0.00000 -0.00038 -0.00038 -0.02839 D49 -2.09092 -0.00058 0.00000 -0.00640 -0.00636 -2.09728 D50 2.01234 0.00043 0.00000 0.00422 0.00425 2.01660 D51 2.02004 0.00093 0.00000 -0.00170 -0.00173 2.01830 D52 -0.04287 -0.00061 0.00000 -0.00771 -0.00772 -0.05058 D53 -2.22279 0.00040 0.00000 0.00290 0.00290 -2.21990 D54 2.58462 -0.00015 0.00000 0.00144 0.00137 2.58598 D55 0.41290 0.00077 0.00000 0.00362 0.00350 0.41641 D56 -1.61060 -0.00025 0.00000 -0.00131 -0.00138 -1.61199 D57 -0.32219 0.00020 0.00000 0.00059 0.00069 -0.32150 D58 -2.45132 -0.00821 0.00000 -0.02783 -0.02768 -2.47901 D59 1.64534 -0.00131 0.00000 0.00174 0.00173 1.64707 D60 1.76725 0.00229 0.00000 0.00092 0.00097 1.76823 D61 -0.36188 -0.00613 0.00000 -0.02750 -0.02740 -0.38928 D62 -2.54840 0.00077 0.00000 0.00208 0.00201 -2.54639 D63 -2.37570 0.00178 0.00000 -0.00421 -0.00416 -2.37986 D64 1.77835 -0.00664 0.00000 -0.03262 -0.03253 1.74581 D65 -0.40817 0.00026 0.00000 -0.00305 -0.00312 -0.41129 D66 -1.32086 0.00189 0.00000 0.00643 0.00639 -1.31447 D67 2.97331 -0.00178 0.00000 -0.00266 -0.00264 2.97067 D68 0.85186 -0.00056 0.00000 -0.00089 -0.00087 0.85099 D69 2.66438 -0.00750 0.00000 -0.02548 -0.02577 2.63862 D70 0.59421 -0.00285 0.00000 -0.00606 -0.00610 0.58812 D71 -1.53306 0.00158 0.00000 0.01703 0.01724 -1.51582 D72 -1.49654 -0.01022 0.00000 -0.03185 -0.03214 -1.52868 D73 2.71647 -0.00557 0.00000 -0.01243 -0.01246 2.70400 D74 0.58919 -0.00113 0.00000 0.01065 0.01087 0.60006 D75 0.68361 -0.00486 0.00000 -0.01702 -0.01717 0.66644 D76 -1.38657 -0.00020 0.00000 0.00240 0.00250 -1.38407 D77 2.76934 0.00423 0.00000 0.02548 0.02584 2.79518 D78 2.71465 0.00752 0.00000 0.07988 0.07962 2.79427 D79 0.69833 0.00616 0.00000 0.07184 0.07198 0.77032 D80 -1.42707 -0.00040 0.00000 0.04784 0.04796 -1.37911 D81 -2.13141 0.00692 0.00000 0.06035 0.06066 -2.07076 D82 0.93260 0.01055 0.00000 0.10067 0.10108 1.03368 D83 -0.07547 0.00576 0.00000 0.05134 0.05098 -0.02449 D84 2.98855 0.00939 0.00000 0.09166 0.09140 3.07995 D85 2.06922 -0.00439 0.00000 0.01207 0.01197 2.08119 D86 -1.14995 -0.00076 0.00000 0.05238 0.05239 -1.09756 D87 -0.63751 0.00196 0.00000 0.00095 0.00100 -0.63651 D88 -2.76740 -0.01503 0.00000 -0.02846 -0.02839 -2.79580 D89 1.42755 -0.00224 0.00000 -0.00144 -0.00161 1.42594 D90 0.86991 0.00274 0.00000 0.00967 0.00969 0.87960 D91 3.11558 -0.00010 0.00000 0.00032 0.00032 3.11590 D92 -0.91627 -0.00115 0.00000 -0.00655 -0.00657 -0.92284 D93 1.55222 -0.00110 0.00000 -0.00529 -0.00531 1.54691 D94 -0.67519 0.00120 0.00000 0.00262 0.00261 -0.67258 D95 -2.93445 0.00262 0.00000 0.01114 0.01116 -2.92328 D96 3.08444 0.00086 0.00000 0.00487 0.00493 3.08937 D97 1.20102 -0.00047 0.00000 -0.00363 -0.00369 1.19734 D98 -1.01315 0.00074 0.00000 0.00245 0.00244 -1.01071 Item Value Threshold Converged? Maximum Force 0.032004 0.002500 NO RMS Force 0.005301 0.001667 NO Maximum Displacement 0.512798 0.010000 NO RMS Displacement 0.120885 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.358308 0.000000 3 C 7.771537 4.738919 0.000000 4 C 2.671245 2.123095 6.568262 0.000000 5 C 2.306461 3.521776 7.923371 1.412183 0.000000 6 C 2.218872 2.204710 5.822366 1.396604 2.378745 7 C 6.618873 4.114445 1.513935 5.723484 7.040366 8 C 6.109914 4.643158 2.583576 5.795327 6.952968 9 C 4.572934 3.684754 3.596971 4.422558 5.482745 10 C 4.384922 2.563145 3.561050 3.634523 4.873498 11 N 3.536447 4.294203 8.886614 2.421372 1.351883 12 N 1.337424 4.437463 8.439771 2.380025 1.348272 13 N 1.339846 3.520534 6.497124 2.448428 2.818092 14 N 4.032950 1.311272 6.006119 1.384697 2.565076 15 N 3.559189 1.386935 4.530876 2.208682 3.524641 16 O 6.591560 5.718859 3.563097 6.692899 7.763697 17 O 4.141762 4.618499 4.857275 4.812282 5.607033 18 O 10.484870 6.469447 3.870726 8.589889 9.987479 19 O 9.462427 5.509205 3.070207 7.536111 8.878209 20 O 10.943569 7.377141 3.275676 9.408025 10.793979 21 O 5.676404 2.727503 2.401261 4.436391 5.800488 22 O 8.504806 4.966090 1.447752 6.990690 8.395823 23 P 9.882234 6.086430 2.639758 8.168182 9.565163 24 H 1.091045 5.395547 8.479823 3.761974 3.272037 25 H 5.418494 1.082172 4.135730 3.181026 4.558982 26 H 8.527618 5.781848 1.096540 7.529406 8.853366 27 H 7.548624 4.419625 1.094916 6.211463 7.534739 28 H 7.119842 4.771482 2.146596 6.347812 7.651465 29 H 6.679908 5.178680 2.597103 6.335437 7.461991 30 H 4.571079 3.529433 3.726789 4.212020 5.235735 31 H 4.420110 3.239896 4.196968 4.039760 5.164584 32 H 3.839436 5.283363 9.832774 3.327756 2.045943 33 H 4.358152 4.113902 8.766907 2.637425 2.057066 34 H 7.550599 6.439512 3.513541 7.560010 8.670561 35 H 3.191308 4.324983 5.493036 4.140518 4.798006 36 H 9.923313 5.803918 3.991821 7.911684 9.292487 37 H 10.301820 6.352171 3.897924 8.337158 9.646628 6 7 8 9 10 6 C 0.000000 7 C 4.773360 0.000000 8 C 4.648621 1.562706 0.000000 9 C 3.212216 2.448843 1.556663 0.000000 10 C 2.534602 2.300674 2.419805 1.552152 0.000000 11 N 3.643968 8.128427 8.150174 6.718548 6.049233 12 N 2.676014 7.409338 7.071428 5.531483 5.162191 13 N 1.344111 5.297817 4.816772 3.301395 3.073929 14 N 2.295118 5.403741 5.802669 4.665972 3.671778 15 N 1.381397 3.542314 3.727551 2.553885 1.461338 16 O 5.415604 2.464171 1.409887 2.433737 3.234534 17 O 3.465122 3.608864 2.443279 1.394677 2.488722 18 O 8.292788 4.846475 6.310849 7.099008 6.400748 19 O 7.331981 4.355043 5.490330 6.089668 5.722269 20 O 8.886902 4.669619 5.720784 6.864056 6.736860 21 O 3.633789 1.435380 2.419571 2.362163 1.406423 22 O 6.410273 2.402978 3.825537 4.700172 4.232777 23 P 7.749272 3.932753 5.215173 6.124103 5.737254 24 H 3.211265 7.264046 6.579885 5.080258 5.100109 25 H 3.229945 3.776548 4.620816 3.999931 2.843544 26 H 6.696937 2.156233 2.795471 4.110498 4.365309 27 H 5.601430 2.154485 2.889222 3.590972 3.666105 28 H 5.343786 1.098345 2.162787 3.137482 2.820681 29 H 5.278643 2.204870 1.099943 2.185498 3.275112 30 H 3.211115 2.955823 2.162761 1.103530 2.155138 31 H 2.853781 2.764403 2.865488 2.169948 1.101417 32 H 4.424638 9.036157 8.968568 7.492656 6.906343 33 H 4.008501 8.140656 8.328559 6.987750 6.204289 34 H 6.319452 2.743542 1.942163 3.268701 4.037278 35 H 2.782037 4.204121 3.264157 1.934315 2.548778 36 H 7.714440 4.770232 6.287517 6.879945 6.009244 37 H 8.195701 5.259683 6.316491 6.946693 6.657819 11 12 13 14 15 11 N 0.000000 12 N 2.321438 0.000000 13 N 4.168969 2.412803 0.000000 14 N 3.082490 3.724561 3.591162 0.000000 15 N 4.629863 4.036877 2.450108 2.263145 0.000000 16 O 9.033755 7.701099 5.317161 6.854982 4.644194 17 O 6.926807 5.316565 2.984958 5.401031 3.304851 18 O 10.623468 10.847791 9.303635 7.549561 6.926818 19 O 9.469643 9.754143 8.362037 6.500973 6.052074 20 O 11.575318 11.485769 9.698889 8.553540 7.542630 21 O 6.828231 6.308437 4.406452 4.028266 2.294871 22 O 9.251226 9.058058 7.248019 6.218257 5.037852 23 P 10.294106 10.334846 8.670121 7.237669 6.387235 24 H 4.378767 2.058376 2.063828 5.122907 4.481882 25 H 5.214817 5.516900 4.502997 2.133499 2.145168 26 H 9.858502 9.282523 7.239354 7.043074 5.461792 27 H 8.422987 8.115179 6.350584 5.594219 4.369485 28 H 8.764707 7.968200 5.783835 6.062035 4.145641 29 H 8.610372 7.597439 5.455551 6.292736 4.399166 30 H 6.383896 5.376457 3.440487 4.391168 2.645163 31 H 6.383271 5.303438 3.124419 4.237830 2.087368 32 H 1.011577 2.508770 4.721276 4.090524 5.523269 33 H 1.011101 3.243169 4.784059 2.810708 4.745006 34 H 9.920449 8.646971 6.273872 7.626404 5.463573 35 H 6.138428 4.405575 2.070240 4.920927 2.972787 36 H 9.870662 10.206952 8.791399 6.820286 6.376891 37 H 10.171871 10.551472 9.232446 7.268930 6.949119 16 17 18 19 20 16 O 0.000000 17 O 2.606552 0.000000 18 O 7.066278 8.385823 0.000000 19 O 6.614857 7.473344 2.602304 0.000000 20 O 6.412076 8.098523 2.593335 2.634507 0.000000 21 O 3.426157 3.593611 5.001716 4.425166 5.417017 22 O 4.651000 5.970094 2.487694 2.488460 2.667518 23 P 6.069039 7.434130 1.618756 1.639327 1.473688 24 H 6.884206 4.363886 11.366771 10.359587 11.708880 25 H 5.758689 5.132171 5.441401 4.549250 6.484897 26 H 3.500855 5.224676 4.254128 3.567038 2.995351 27 H 4.116923 4.929418 4.217658 2.686423 3.565099 28 H 2.432202 4.041750 4.837248 4.916974 4.810857 29 H 2.075777 3.027981 6.467146 5.314178 5.482328 30 H 3.287399 2.080797 7.225482 5.832985 6.885120 31 H 3.211295 2.594534 6.824601 6.510557 7.291644 32 H 9.797007 7.567303 11.634187 10.460831 12.563302 33 H 9.304628 7.378623 10.182952 9.034093 11.259409 34 H 0.969556 3.530085 6.909373 6.562146 5.989547 35 H 3.489450 0.982122 8.827433 7.922763 8.766771 36 H 7.108454 8.171246 0.977232 2.715708 3.422102 37 H 7.435922 8.325021 3.009153 0.977697 2.739788 21 22 23 24 25 21 O 0.000000 22 O 2.857579 0.000000 23 P 4.353194 1.618285 0.000000 24 H 6.458271 9.294809 10.714269 0.000000 25 H 2.435102 4.135829 5.137207 6.438610 0.000000 26 H 3.355335 2.080460 2.886501 9.153450 5.221930 27 H 2.611769 2.085551 2.872850 8.301048 3.828588 28 H 2.072628 2.591869 4.155337 7.709194 4.419345 29 H 3.134287 4.016920 5.165233 7.133751 5.102311 30 H 2.745510 4.893203 6.142667 5.146370 3.861510 31 H 2.087693 4.732890 6.315877 5.020102 3.562861 32 H 7.762547 10.236778 11.294015 4.487941 6.220890 33 H 6.791923 9.008804 9.937384 5.278212 4.893504 34 H 3.964263 4.574175 5.857652 7.842216 6.355507 35 H 3.867167 6.496130 7.980067 3.410786 5.013057 36 H 4.645829 2.599665 2.174646 10.843608 4.756395 37 H 5.383609 3.359745 2.177141 11.202627 5.397971 26 27 28 29 30 26 H 0.000000 27 H 1.787946 0.000000 28 H 2.526584 3.057189 0.000000 29 H 2.555951 2.647431 2.942141 0.000000 30 H 4.272057 3.389464 3.865859 2.296849 0.000000 31 H 4.912773 4.519873 2.870599 3.888317 3.040345 32 H 10.784576 9.365131 9.662240 9.420237 7.158857 33 H 9.779268 8.264815 8.795189 8.763639 6.609576 34 H 3.164728 4.175127 2.575228 2.253977 3.995532 35 H 5.988852 5.506121 4.628957 3.894685 2.451852 36 H 4.595496 4.264598 4.803169 6.548389 7.000918 37 H 4.228677 3.458883 5.819919 6.030645 6.617638 31 32 33 34 35 31 H 0.000000 32 H 7.185182 0.000000 33 H 6.614330 1.755384 0.000000 34 H 4.051957 10.704483 10.149826 0.000000 35 H 2.551204 6.727905 6.664845 4.440849 0.000000 36 H 6.423204 10.880166 9.395882 7.082675 8.512875 37 H 7.470897 11.152758 9.692808 7.321819 8.793665 36 37 36 H 0.000000 37 H 3.258320 0.000000 Framework group C1[X(C10H14N5O7P)] Deg. of freedom 105 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.016523 0.782331 0.000028 2 6 0 -1.350422 -1.562179 -0.240431 3 6 0 2.744588 0.735319 0.399678 4 6 0 -3.456411 -1.385661 -0.037488 5 6 0 -4.849325 -1.512684 0.157238 6 6 0 -2.986034 -0.083922 -0.223829 7 6 0 1.570292 1.333874 -0.345142 8 6 0 0.837757 2.478343 0.426632 9 6 0 -0.631274 1.971428 0.517102 10 6 0 -0.672758 0.884846 -0.590506 11 7 0 -5.446442 -2.710839 0.345558 12 7 0 -5.614737 -0.402750 0.162588 13 7 0 -3.717542 1.043430 -0.199124 14 7 0 -2.417577 -2.301047 -0.054187 15 7 0 -1.618629 -0.208152 -0.375583 16 8 0 0.887504 3.700508 -0.274524 17 8 0 -1.545376 3.012982 0.359920 18 8 0 5.036583 -1.944651 -1.196266 19 8 0 3.958477 -1.976909 1.171989 20 8 0 5.862205 -0.252334 0.586934 21 8 0 0.607068 0.301867 -0.604900 22 8 0 3.418121 -0.196342 -0.480292 23 15 0 4.702124 -1.006543 0.079847 24 1 0 -5.677422 1.650068 0.025026 25 1 0 -0.335385 -1.926567 -0.329971 26 1 0 3.450692 1.521200 0.693293 27 1 0 2.398107 0.206510 1.293632 28 1 0 1.916238 1.750139 -1.300865 29 1 0 1.251388 2.588218 1.439901 30 1 0 -0.746640 1.456292 1.486176 31 1 0 -0.918378 1.370441 -1.548100 32 1 0 -6.449992 -2.748732 0.466969 33 1 0 -4.897763 -3.560105 0.350205 34 1 0 1.781156 4.064255 -0.179072 35 1 0 -2.407646 2.617261 0.106036 36 1 0 4.248887 -2.444428 -1.487364 37 1 0 4.623400 -2.402035 1.749084 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4437397 0.1106036 0.0917148 377 basis functions, 724 primitive gaussians, 377 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2180.5111711932 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1531.22888337 A.U. after 13 cycles Convg = 0.6608D-08 -V/T = 2.0079 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008751304 RMS 0.001808609 Step number 7 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.13D-01 RLast= 2.74D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00254 0.00294 0.00858 0.00987 0.01329 Eigenvalues --- 0.01377 0.01897 0.02105 0.02181 0.02224 Eigenvalues --- 0.02229 0.02297 0.02358 0.02378 0.02401 Eigenvalues --- 0.02470 0.02661 0.02879 0.02880 0.03030 Eigenvalues --- 0.03693 0.04266 0.05012 0.05115 0.05199 Eigenvalues --- 0.05338 0.05376 0.05497 0.05516 0.05635 Eigenvalues --- 0.05743 0.05935 0.06116 0.06306 0.07732 Eigenvalues --- 0.08527 0.10776 0.11593 0.13804 0.14088 Eigenvalues --- 0.14306 0.14369 0.15291 0.15965 0.15993 Eigenvalues --- 0.16000 0.16000 0.16001 0.16008 0.16027 Eigenvalues --- 0.16459 0.17087 0.18087 0.19434 0.20159 Eigenvalues --- 0.21287 0.22025 0.22103 0.23596 0.23869 Eigenvalues --- 0.24436 0.24905 0.24998 0.25004 0.25632 Eigenvalues --- 0.26055 0.27405 0.27771 0.28174 0.33892 Eigenvalues --- 0.34040 0.34188 0.34212 0.34234 0.34291 Eigenvalues --- 0.37526 0.38362 0.38778 0.39855 0.41306 Eigenvalues --- 0.41507 0.43276 0.44096 0.44766 0.47234 Eigenvalues --- 0.49851 0.50524 0.50962 0.51166 0.51595 Eigenvalues --- 0.52467 0.53110 0.54785 0.55393 0.56408 Eigenvalues --- 0.61248 0.63091 0.65002 0.67103 0.70054 Eigenvalues --- 0.77241 0.81739 0.94091 0.99766 1.02035 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.93673 0.06327 Cosine: 0.998 > 0.970 Length: 1.002 GDIIS step was calculated using 2 of the last 7 vectors. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.623 Iteration 1 RMS(Cart)= 0.09178671 RMS(Int)= 0.00280011 Iteration 2 RMS(Cart)= 0.00494731 RMS(Int)= 0.00022993 Iteration 3 RMS(Cart)= 0.00001802 RMS(Int)= 0.00022964 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022964 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52736 0.00163 0.00003 0.00216 0.00221 2.52958 R2 2.53194 -0.00073 -0.00000 -0.00139 -0.00137 2.53057 R3 2.06178 -0.00228 0.00032 -0.00508 -0.00476 2.05702 R4 2.47794 0.00121 -0.00006 0.00183 0.00178 2.47972 R5 2.62093 -0.00097 0.00015 -0.00184 -0.00167 2.61926 R6 2.04501 -0.00194 0.00024 -0.00386 -0.00362 2.04139 R7 2.86092 -0.00036 -0.00013 -0.00027 -0.00039 2.86053 R8 2.73586 -0.00291 0.00035 -0.00812 -0.00777 2.72809 R9 2.07216 -0.00026 -0.00000 -0.00022 -0.00023 2.07193 R10 2.06909 0.00034 0.00002 0.00094 0.00096 2.07005 R11 2.66864 -0.00094 -0.00001 -0.00106 -0.00110 2.66754 R12 2.63920 -0.00111 -0.00014 -0.00040 -0.00057 2.63863 R13 2.61670 0.00004 0.00031 -0.00200 -0.00170 2.61500 R14 2.55469 -0.00107 0.00019 -0.00189 -0.00170 2.55299 R15 2.54787 0.00064 0.00003 -0.00008 -0.00005 2.54781 R16 2.54000 -0.00013 -0.00002 -0.00108 -0.00110 2.53890 R17 2.61046 -0.00523 -0.00009 -0.00478 -0.00486 2.60560 R18 2.95309 -0.00067 0.00033 -0.00045 -0.00009 2.95300 R19 2.71247 -0.00131 0.00006 0.00088 0.00125 2.71372 R20 2.07557 0.00005 0.00002 0.00016 0.00019 2.07576 R21 2.94167 -0.00003 0.00001 -0.00468 -0.00496 2.93671 R22 2.66430 0.00096 -0.00010 0.00278 0.00269 2.66699 R23 2.07859 -0.00012 0.00004 -0.00033 -0.00030 2.07830 R24 2.93314 -0.00442 -0.00069 -0.00827 -0.00915 2.92399 R25 2.63556 -0.00047 0.00004 0.00015 0.00019 2.63574 R26 2.08537 -0.00002 0.00002 -0.00036 -0.00034 2.08503 R27 2.76153 -0.00431 -0.00043 -0.00459 -0.00502 2.75651 R28 2.65775 0.00142 -0.00019 0.00326 0.00325 2.66100 R29 2.08138 0.00001 -0.00003 -0.00021 -0.00023 2.08114 R30 1.91160 -0.00291 0.00028 -0.00452 -0.00424 1.90736 R31 1.91070 -0.00286 0.00028 -0.00445 -0.00417 1.90653 R32 1.83219 -0.00002 -0.00004 0.00020 0.00016 1.83235 R33 1.85594 0.00035 -0.00016 -0.00006 -0.00021 1.85573 R34 3.05901 -0.00694 0.00056 -0.01191 -0.01135 3.04766 R35 1.84670 -0.00455 0.00032 -0.00626 -0.00594 1.84076 R36 3.09788 -0.00711 0.00063 -0.01348 -0.01285 3.08503 R37 1.84758 -0.00489 0.00037 -0.00696 -0.00659 1.84099 R38 2.78487 -0.00146 0.00005 -0.00075 -0.00070 2.78416 R39 3.05811 -0.00658 0.00056 -0.01176 -0.01120 3.04691 A1 2.24514 -0.00099 0.00037 -0.00300 -0.00275 2.24240 A2 2.01640 0.00066 -0.00023 0.00236 0.00200 2.01840 A3 2.02160 0.00034 -0.00014 0.00088 0.00061 2.02222 A4 1.98949 -0.00271 -0.00019 -0.00467 -0.00510 1.98439 A5 2.19612 0.00089 0.00032 -0.00084 -0.00070 2.19542 A6 2.09676 0.00187 -0.00016 0.00693 0.00660 2.10336 A7 1.89257 -0.00020 -0.00026 0.00151 0.00124 1.89381 A8 1.92608 -0.00058 0.00007 -0.00528 -0.00521 1.92087 A9 1.92535 0.00028 0.00025 0.00014 0.00039 1.92574 A10 1.90116 0.00029 -0.00011 0.00127 0.00116 1.90232 A11 1.90994 0.00010 0.00006 0.00264 0.00270 1.91264 A12 1.90847 0.00010 -0.00002 -0.00019 -0.00021 1.90826 A13 2.02021 -0.00057 -0.00038 0.00065 0.00024 2.02046 A14 2.32155 0.00109 0.00032 0.00004 0.00043 2.32198 A15 1.94108 -0.00052 0.00006 -0.00059 -0.00059 1.94050 A16 2.13482 -0.00004 0.00001 -0.00033 -0.00030 2.13452 A17 2.07882 -0.00084 -0.00003 -0.00192 -0.00199 2.07683 A18 2.06953 0.00088 0.00001 0.00228 0.00231 2.07184 A19 2.20932 0.00233 0.00081 0.00082 0.00159 2.21092 A20 1.83820 0.00011 -0.00011 -0.00100 -0.00119 1.83700 A21 2.23466 -0.00243 -0.00079 0.00089 0.00013 2.23480 A22 1.99344 -0.00051 0.00004 -0.00311 -0.00274 1.99070 A23 1.90211 0.00012 -0.00020 -0.00091 -0.00097 1.90114 A24 1.91094 0.00019 0.00015 0.00397 0.00400 1.91494 A25 1.87692 -0.00057 0.00026 -0.00251 -0.00281 1.87411 A26 1.87531 0.00063 -0.00031 0.00379 0.00348 1.87878 A27 1.90327 0.00016 0.00007 -0.00128 -0.00103 1.90224 A28 1.80553 0.00028 -0.00032 -0.00605 -0.00754 1.79799 A29 1.95272 -0.00012 0.00019 0.00303 0.00352 1.95624 A30 1.93033 0.00043 -0.00002 0.00390 0.00423 1.93456 A31 1.92249 -0.00046 -0.00012 0.00068 0.00090 1.92339 A32 1.91120 0.00003 0.00000 -0.00076 -0.00036 1.91084 A33 1.93721 -0.00013 0.00022 -0.00113 -0.00116 1.93604 A34 1.78413 -0.00028 0.00002 -0.01331 -0.01480 1.76933 A35 1.94850 0.00181 0.00075 0.01271 0.01403 1.96253 A36 1.87728 0.00061 0.00035 -0.00150 -0.00085 1.87643 A37 2.00960 -0.00170 -0.00127 0.00456 0.00393 2.01354 A38 1.87242 0.00045 -0.00016 0.00151 0.00156 1.87398 A39 1.95958 -0.00074 0.00032 -0.00508 -0.00505 1.95453 A40 2.02188 -0.00756 -0.00176 -0.01108 -0.01227 2.00961 A41 1.84747 0.00050 0.00050 -0.01423 -0.01455 1.83292 A42 1.89414 0.00187 -0.00053 0.00844 0.00792 1.90206 A43 1.85509 0.00508 0.00117 0.02049 0.02193 1.87702 A44 1.88944 0.00084 -0.00013 -0.00050 -0.00075 1.88869 A45 1.95712 -0.00077 0.00078 -0.00351 -0.00255 1.95456 A46 2.08072 -0.00000 -0.00003 0.00018 0.00015 2.08086 A47 2.10062 0.00009 -0.00002 0.00054 0.00052 2.10114 A48 2.10172 -0.00009 0.00005 -0.00070 -0.00065 2.10107 A49 2.06581 0.00115 -0.00004 0.00296 0.00291 2.06873 A50 1.94649 -0.00108 -0.00078 0.00120 0.00040 1.94690 A51 1.81293 0.00036 -0.00000 0.00240 0.00229 1.81522 A52 1.84265 0.00279 0.00021 0.00493 0.00497 1.84762 A53 2.23872 0.00597 0.00133 0.00296 0.00419 2.24291 A54 2.20136 -0.00875 -0.00160 -0.00700 -0.00870 2.19266 A55 1.88471 -0.00012 0.00019 -0.00164 -0.00145 1.88325 A56 1.87933 -0.00206 0.00016 -0.00765 -0.00749 1.87185 A57 1.94407 0.00065 -0.00059 0.01184 0.01126 1.95533 A58 1.91996 0.00010 -0.00052 0.00727 0.00675 1.92672 A59 1.88681 -0.00068 -0.00050 -0.00854 -0.00980 1.87700 A60 2.07251 -0.00039 -0.00032 0.00565 0.00533 2.07783 A61 1.85031 -0.00006 -0.00013 0.00175 0.00160 1.85191 A62 1.98800 -0.00025 0.00017 -0.00254 -0.00237 1.98563 A63 1.75301 0.00107 -0.00045 0.00698 0.00653 1.75954 A64 2.01617 -0.00070 0.00027 -0.00388 -0.00361 2.01256 A65 1.73861 0.00098 -0.00043 0.00578 0.00533 1.74394 A66 2.07998 -0.00071 0.00040 -0.00563 -0.00523 2.07475 D1 0.02325 -0.00059 0.00063 -0.02311 -0.02247 0.00079 D2 -3.12813 0.00030 0.00038 0.00793 0.00832 -3.11981 D3 -0.00210 0.00041 0.00012 0.01354 0.01367 0.01157 D4 -3.13388 -0.00048 0.00038 -0.01758 -0.01718 3.13213 D5 -0.02102 0.00071 -0.00082 0.03172 0.03087 0.00984 D6 -3.11920 -0.00039 -0.00013 -0.00658 -0.00657 -3.12577 D7 0.02949 -0.00078 0.00090 -0.03733 -0.03644 -0.00695 D8 3.13993 -0.00046 -0.00052 -0.00678 -0.00708 3.13285 D9 3.13038 0.00023 0.00028 -0.00161 -0.00138 3.12901 D10 -0.04236 0.00055 -0.00114 0.02894 0.02799 -0.01437 D11 -3.03021 -0.00042 0.00065 0.01399 0.01446 -3.01575 D12 1.15378 0.00056 0.00043 0.01991 0.02055 1.17432 D13 -0.92667 0.00018 0.00038 0.01966 0.02001 -0.90665 D14 -0.94917 -0.00053 0.00039 0.01335 0.01357 -0.93560 D15 -3.04836 0.00045 0.00018 0.01927 0.01965 -3.02871 D16 1.15438 0.00007 0.00012 0.01902 0.01912 1.17350 D17 1.16165 -0.00060 0.00058 0.00975 0.01016 1.17181 D18 -0.93755 0.00038 0.00037 0.01567 0.01624 -0.92131 D19 -3.01800 0.00001 0.00031 0.01542 0.01571 -3.00229 D20 -3.12011 -0.00036 -0.00006 -0.00383 -0.00390 -3.12401 D21 1.06642 0.00029 0.00007 0.00092 0.00099 1.06741 D22 -1.01917 -0.00008 0.00012 -0.00119 -0.00106 -1.02023 D23 3.13752 0.00009 -0.00015 0.00442 0.00428 -3.14138 D24 -0.00951 0.00019 -0.00042 0.00920 0.00877 -0.00074 D25 -0.03505 0.00012 -0.00052 0.00924 0.00869 -0.02635 D26 3.10110 0.00022 -0.00080 0.01402 0.01318 3.11429 D27 0.03368 -0.00032 0.00135 -0.01976 -0.01840 0.01528 D28 3.13006 -0.00009 -0.00020 -0.00388 -0.00410 3.12597 D29 -3.08362 -0.00038 0.00164 -0.02354 -0.02187 -3.10549 D30 0.01277 -0.00014 0.00008 -0.00767 -0.00757 0.00519 D31 -3.10713 -0.00033 0.00081 -0.01875 -0.01795 -3.12508 D32 0.00453 -0.00030 0.00044 -0.01408 -0.01368 -0.00915 D33 -3.12597 -0.00018 0.00021 -0.00613 -0.00592 -3.13189 D34 -0.00123 -0.00015 0.00017 -0.00516 -0.00499 -0.00622 D35 0.02104 -0.00027 0.00048 -0.01087 -0.01039 0.01065 D36 -3.13741 -0.00024 0.00044 -0.00990 -0.00946 3.13632 D37 -0.01551 0.00023 -0.00042 0.00951 0.00909 -0.00643 D38 3.12084 0.00032 -0.00068 0.01410 0.01341 3.13425 D39 -0.02766 0.00006 -0.00118 0.00913 0.00791 -0.01975 D40 -3.11389 -0.00034 0.00067 -0.01027 -0.00959 -3.12347 D41 -0.02386 0.00047 -0.00055 0.02508 0.02462 0.00076 D42 -3.13517 -0.00017 0.00069 -0.00484 -0.00394 -3.13911 D43 3.07164 0.00088 -0.00203 0.04126 0.03923 3.11088 D44 -0.03967 0.00023 -0.00079 0.01134 0.01067 -0.02900 D45 -2.14160 0.00007 0.00006 0.06759 0.06756 -2.07404 D46 2.07270 0.00051 0.00030 0.06884 0.06921 2.14190 D47 -0.09662 0.00045 -0.00012 0.06521 0.06496 -0.03165 D48 -0.02839 -0.00051 0.00001 0.06264 0.06259 0.03420 D49 -2.09728 -0.00007 0.00025 0.06390 0.06424 -2.03304 D50 2.01660 -0.00013 -0.00017 0.06026 0.06000 2.07659 D51 2.01830 -0.00029 0.00007 0.06181 0.06173 2.08003 D52 -0.05058 0.00015 0.00030 0.06307 0.06337 0.01279 D53 -2.21990 0.00009 -0.00011 0.05943 0.05913 -2.16077 D54 2.58598 -0.00041 -0.00005 -0.01979 -0.01997 2.56602 D55 0.41641 0.00050 -0.00014 -0.01383 -0.01426 0.40215 D56 -1.61199 -0.00002 0.00005 -0.01628 -0.01631 -1.62829 D57 -0.32150 -0.00045 -0.00003 -0.08427 -0.08411 -0.40561 D58 -2.47901 0.00081 0.00109 -0.08812 -0.08687 -2.56588 D59 1.64707 0.00015 -0.00007 -0.08891 -0.08904 1.55803 D60 1.76823 -0.00066 -0.00004 -0.08377 -0.08376 1.68446 D61 -0.38928 0.00060 0.00108 -0.08763 -0.08653 -0.47581 D62 -2.54639 -0.00005 -0.00008 -0.08842 -0.08869 -2.63508 D63 -2.37986 -0.00111 0.00016 -0.08523 -0.08487 -2.46473 D64 1.74581 0.00015 0.00128 -0.08909 -0.08763 1.65819 D65 -0.41129 -0.00050 0.00012 -0.08988 -0.08979 -0.50109 D66 -1.31447 -0.00032 -0.00025 -0.00472 -0.00550 -1.31997 D67 2.97067 -0.00032 0.00010 0.00051 0.00115 2.97182 D68 0.85099 0.00005 0.00003 0.00175 0.00177 0.85276 D69 2.63862 0.00321 0.00102 0.09103 0.09202 2.73064 D70 0.58812 0.00084 0.00024 0.08163 0.08164 0.66976 D71 -1.51582 0.00050 -0.00068 0.08923 0.08861 -1.42721 D72 -1.52868 0.00433 0.00127 0.10004 0.10128 -1.42740 D73 2.70400 0.00196 0.00049 0.09064 0.09089 2.79490 D74 0.60006 0.00161 -0.00043 0.09825 0.09787 0.69793 D75 0.66644 0.00248 0.00068 0.09785 0.09871 0.76515 D76 -1.38407 0.00012 -0.00010 0.08845 0.08833 -1.29574 D77 2.79518 -0.00023 -0.00102 0.09606 0.09530 2.89048 D78 2.79427 0.00138 -0.00314 0.11412 0.11044 2.90471 D79 0.77032 0.00158 -0.00284 0.11917 0.11686 0.88718 D80 -1.37911 0.00294 -0.00189 0.11768 0.11580 -1.26330 D81 -2.07076 -0.00134 -0.00239 0.02042 0.01835 -2.05241 D82 1.03368 -0.00070 -0.00399 0.05710 0.05339 1.08707 D83 -0.02449 -0.00156 -0.00201 0.01044 0.00809 -0.01640 D84 3.07995 -0.00092 -0.00360 0.04712 0.04313 3.12308 D85 2.08119 0.00080 -0.00047 0.01743 0.01705 2.09824 D86 -1.09756 0.00144 -0.00207 0.05412 0.05209 -1.04546 D87 -0.63651 -0.00135 -0.00004 -0.04328 -0.04289 -0.67940 D88 -2.79580 0.00452 0.00112 -0.03360 -0.03219 -2.82799 D89 1.42594 0.00079 0.00006 -0.04372 -0.04356 1.38238 D90 0.87960 0.00129 -0.00038 0.00699 0.00661 0.88621 D91 3.11590 0.00016 -0.00001 0.00149 0.00148 3.11738 D92 -0.92284 -0.00010 0.00026 -0.00201 -0.00176 -0.92461 D93 1.54691 0.00013 0.00021 0.00040 0.00061 1.54751 D94 -0.67258 0.00101 -0.00010 0.00513 0.00503 -0.66756 D95 -2.92328 0.00159 -0.00044 0.01024 0.00980 -2.91348 D96 3.08937 0.00057 -0.00019 0.00516 0.00498 3.09435 D97 1.19734 0.00013 0.00015 0.00021 0.00034 1.19768 D98 -1.01071 0.00068 -0.00010 0.00404 0.00394 -1.00677 Item Value Threshold Converged? Maximum Force 0.008751 0.002500 NO RMS Force 0.001809 0.001667 NO Maximum Displacement 0.530046 0.010000 NO RMS Displacement 0.092848 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.360689 0.000000 3 C 7.783913 4.799162 0.000000 4 C 2.672439 2.125006 6.613544 0.000000 5 C 2.309442 3.523257 7.967794 1.411603 0.000000 6 C 2.218095 2.206106 5.842340 1.396304 2.378180 7 C 6.607097 4.151351 1.513726 5.741633 7.053886 8 C 6.086622 4.666085 2.581068 5.796619 6.949513 9 C 4.587652 3.663434 3.552685 4.405401 5.470176 10 C 4.370296 2.562540 3.550787 3.626768 4.863703 11 N 3.539102 4.294443 8.943682 2.419875 1.350982 12 N 1.338594 4.437541 8.466831 2.378103 1.348245 13 N 1.339120 3.521736 6.499024 2.448620 2.819072 14 N 4.033288 1.312212 6.071040 1.383799 2.563961 15 N 3.555947 1.386052 4.552717 2.205400 3.520914 16 O 6.450794 5.678525 3.594605 6.603696 7.658240 17 O 4.047902 4.544834 4.837821 4.699509 5.483196 18 O 10.534587 6.572102 3.865129 8.691238 10.092598 19 O 9.547663 5.617627 3.071032 7.653545 9.007065 20 O 10.964986 7.458330 3.265867 9.479227 10.868232 21 O 5.679266 2.758357 2.400786 4.457721 5.819116 22 O 8.529227 5.046309 1.443641 7.057632 8.461545 23 P 9.922039 6.176492 2.635218 8.252721 9.653538 24 H 1.088527 5.395332 8.478090 3.760549 3.272709 25 H 5.419397 1.080255 4.213723 3.180635 4.557895 26 H 8.520769 5.835167 1.096419 7.562248 8.883695 27 H 7.583942 4.483428 1.095422 6.269164 7.596649 28 H 7.080544 4.793197 2.149405 6.346111 7.641192 29 H 6.719853 5.263594 2.595645 6.405473 7.531163 30 H 4.721563 3.512330 3.609308 4.263859 5.314392 31 H 4.361574 3.243454 4.171936 4.020563 5.136024 32 H 3.841534 5.281564 9.885089 3.324367 2.043384 33 H 4.358938 4.114043 8.835524 2.635445 2.054728 34 H 7.418009 6.425613 3.567732 7.493763 8.586216 35 H 3.070652 4.214937 5.470803 3.972406 4.612744 36 H 9.997152 5.922543 3.998636 8.033662 9.418954 37 H 10.390063 6.458171 3.893742 8.457320 9.781954 6 7 8 9 10 6 C 0.000000 7 C 4.775093 0.000000 8 C 4.635677 1.562658 0.000000 9 C 3.206276 2.439450 1.554038 0.000000 10 C 2.524326 2.294384 2.399525 1.547310 0.000000 11 N 3.642411 8.149316 8.152513 6.698903 6.039583 12 N 2.673173 7.407830 7.054941 5.529680 5.147926 13 N 1.343529 5.281895 4.789655 3.319056 3.059386 14 N 2.293670 5.438516 5.819091 4.638105 3.667605 15 N 1.378823 3.554440 3.724485 2.537674 1.458681 16 O 5.310279 2.468201 1.411308 2.433433 3.165046 17 O 3.371501 3.635779 2.452657 1.394775 2.487719 18 O 8.354525 4.841147 6.302798 7.070971 6.418674 19 O 7.408392 4.358238 5.497529 6.039978 5.730185 20 O 8.918276 4.658015 5.702051 6.805767 6.726084 21 O 3.644763 1.436040 2.417569 2.346540 1.408142 22 O 6.447748 2.400585 3.820096 4.670129 4.240322 23 P 7.796127 3.927006 5.207250 6.078186 5.738584 24 H 3.208296 7.240835 6.545446 5.100376 5.082829 25 H 3.230514 3.831575 4.658736 3.976661 2.850624 26 H 6.702181 2.152189 2.781659 4.059371 4.346093 27 H 5.632019 2.154961 2.891485 3.522556 3.647331 28 H 5.328446 1.098443 2.165446 3.158574 2.821539 29 H 5.325089 2.207796 1.099787 2.182804 3.283788 30 H 3.292371 2.897065 2.159695 1.103349 2.151965 31 H 2.822479 2.733407 2.800802 2.171508 1.101293 32 H 4.421545 9.051730 8.965505 7.473861 6.894206 33 H 4.006175 8.170281 8.338529 6.961849 6.196095 34 H 6.230668 2.749642 1.942502 3.267371 3.976618 35 H 2.657409 4.250277 3.279715 1.929254 2.587487 36 H 7.798303 4.777836 6.295809 6.872488 6.046484 37 H 8.270814 5.257769 6.317258 6.885337 6.658589 11 12 13 14 15 11 N 0.000000 12 N 2.322229 0.000000 13 N 4.169103 2.411608 0.000000 14 N 3.080830 3.722309 3.590043 0.000000 15 N 4.625041 4.031341 2.447344 2.259420 0.000000 16 O 8.936092 7.571768 5.180697 6.797510 4.572379 17 O 6.793829 5.199243 2.906738 5.295694 3.240274 18 O 10.754032 10.926420 9.337514 7.678424 6.985961 19 O 9.622868 9.864160 8.422826 6.637805 6.110261 20 O 11.674777 11.533676 9.703943 8.653513 7.572617 21 O 6.850446 6.317552 4.405797 4.058377 2.312795 22 O 9.333018 9.102338 7.261757 6.309030 5.078882 23 P 10.405347 10.399594 8.693271 7.347977 6.430044 24 H 4.379860 2.058641 2.061536 5.120588 4.476617 25 H 5.212077 5.514901 4.503477 2.132316 2.146760 26 H 9.903605 9.292144 7.222915 7.099881 5.472681 27 H 8.497822 8.163687 6.370094 5.666663 4.390683 28 H 8.761316 7.940111 5.745863 6.080133 4.149665 29 H 8.690015 7.650245 5.484799 6.378023 4.446198 30 H 6.443418 5.493526 3.585324 4.388670 2.660638 31 H 6.360216 5.258038 3.065485 4.236012 2.084425 32 H 1.009334 2.509611 4.720482 4.086652 5.516687 33 H 1.008894 3.241724 4.782736 2.809723 4.740001 34 H 9.847960 8.531630 6.146059 7.597957 5.409551 35 H 5.937301 4.239093 1.985430 4.760515 2.898503 36 H 10.020863 10.308876 8.849117 6.967219 6.455966 37 H 10.336027 10.667305 9.292617 7.408322 7.002370 16 17 18 19 20 16 O 0.000000 17 O 2.646812 0.000000 18 O 7.077553 8.395233 0.000000 19 O 6.646106 7.426313 2.593636 0.000000 20 O 6.444672 8.066129 2.585907 2.625345 0.000000 21 O 3.398306 3.600145 5.015483 4.434253 5.414971 22 O 4.668774 5.975489 2.485242 2.484310 2.657928 23 P 6.094295 7.414332 1.612750 1.632526 1.473316 24 H 6.727682 4.283972 11.398725 10.430314 11.710424 25 H 5.752854 5.077837 5.561606 4.661790 6.585654 26 H 3.546950 5.199623 4.248849 3.568420 2.987694 27 H 4.147544 4.862887 4.217657 2.694676 3.560141 28 H 2.440296 4.126029 4.822569 4.912639 4.800291 29 H 2.076080 2.998181 6.456887 5.341769 5.447549 30 H 3.306324 2.077280 7.110211 5.696694 6.739839 31 H 3.071222 2.631899 6.848337 6.519245 7.272573 32 H 9.688670 7.430552 11.761431 10.613409 12.658612 33 H 9.222099 7.245012 10.333519 9.202682 11.379289 34 H 0.969640 3.559900 6.930082 6.623438 6.047892 35 H 3.548959 0.982009 8.854744 7.850256 8.730810 36 H 7.122451 8.199271 0.974089 2.719240 3.417985 37 H 7.466876 8.260469 3.003716 0.974213 2.732636 21 22 23 24 25 21 O 0.000000 22 O 2.868079 0.000000 23 P 4.357666 1.612357 0.000000 24 H 6.453938 9.303574 10.736859 0.000000 25 H 2.476349 4.238298 5.244851 6.437127 0.000000 26 H 3.351852 2.077645 2.885463 9.129766 5.296575 27 H 2.604472 2.084294 2.873587 8.323933 3.900804 28 H 2.072530 2.585726 4.145300 7.657973 4.464619 29 H 3.158755 4.009288 5.156445 7.156281 5.194987 30 H 2.684304 4.782372 6.009197 5.311048 3.801709 31 H 2.087338 4.736118 6.314842 4.954628 3.584857 32 H 7.781170 10.313562 11.401726 4.489668 6.216026 33 H 6.818527 9.105068 10.066572 5.277071 4.890820 34 H 3.945474 4.604213 5.904495 7.686400 6.379102 35 H 3.893863 6.514302 7.959578 3.328736 4.927037 36 H 4.674301 2.608214 2.174493 10.901505 4.889540 37 H 5.387191 3.353111 2.173157 11.275883 5.504490 26 27 28 29 30 26 H 0.000000 27 H 1.788127 0.000000 28 H 2.532799 3.059123 0.000000 29 H 2.516538 2.676269 2.929046 0.000000 30 H 4.152595 3.241336 3.836162 2.311662 0.000000 31 H 4.872483 4.490790 2.846112 3.842982 3.051673 32 H 10.823783 9.437039 9.652140 9.494968 7.229192 33 H 9.838751 8.349036 8.802099 8.852420 6.643254 34 H 3.240977 4.239756 2.564081 2.253586 4.012309 35 H 5.960995 5.411312 4.756546 3.856182 2.398219 36 H 4.600956 4.278345 4.795978 6.563168 6.910547 37 H 4.225317 3.460728 5.812304 6.050163 6.468521 31 32 33 34 35 31 H 0.000000 32 H 7.156683 0.000000 33 H 6.599328 1.751195 0.000000 34 H 3.912253 10.619308 10.096876 0.000000 35 H 2.699550 6.524735 6.460068 4.490117 0.000000 36 H 6.469821 11.027566 9.564096 7.103264 8.561436 37 H 7.472814 11.317800 9.874211 7.386812 8.696170 36 37 36 H 0.000000 37 H 3.262132 0.000000 Framework group C1[X(C10H14N5O7P)] Deg. of freedom 105 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.010035 0.830385 -0.078641 2 6 0 -1.390652 -1.598101 -0.213282 3 6 0 2.759826 0.737301 0.379499 4 6 0 -3.495408 -1.370833 -0.028889 5 6 0 -4.893622 -1.465708 0.140284 6 6 0 -2.993435 -0.082211 -0.221608 7 6 0 1.573583 1.304001 -0.370864 8 6 0 0.836677 2.458757 0.381072 9 6 0 -0.595098 1.888589 0.580974 10 6 0 -0.665373 0.836310 -0.551254 11 7 0 -5.518556 -2.647362 0.335994 12 7 0 -5.633850 -0.339335 0.106948 13 7 0 -3.701140 1.059585 -0.244490 14 7 0 -2.477148 -2.307822 -0.019062 15 7 0 -1.628579 -0.238471 -0.339528 16 8 0 0.787020 3.643478 -0.384277 17 8 0 -1.574417 2.880726 0.536288 18 8 0 5.101613 -1.909294 -1.185998 19 8 0 4.040772 -1.936393 1.180609 20 8 0 5.889590 -0.177089 0.564851 21 8 0 0.616901 0.255666 -0.589868 22 8 0 3.447990 -0.191424 -0.485371 23 15 0 4.746765 -0.966445 0.073398 24 1 0 -5.649805 1.711055 -0.076488 25 1 0 -0.385426 -1.987701 -0.281725 26 1 0 3.448852 1.543521 0.657684 27 1 0 2.425290 0.217858 1.284051 28 1 0 1.902756 1.696248 -1.342649 29 1 0 1.298048 2.643895 1.362088 30 1 0 -0.604038 1.342214 1.539501 31 1 0 -0.917183 1.343037 -1.496063 32 1 0 -6.522073 -2.662299 0.443164 33 1 0 -4.989888 -3.506291 0.360878 34 1 0 1.665994 4.052061 -0.358474 35 1 0 -2.442214 2.429547 0.448507 36 1 0 4.334787 -2.435190 -1.476273 37 1 0 4.713801 -2.333759 1.762178 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4590813 0.1088479 0.0912037 377 basis functions, 724 primitive gaussians, 377 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2181.8338185849 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1531.22960783 A.U. after 12 cycles Convg = 0.8677D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003436839 RMS 0.000928568 Step number 8 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.28D-01 RLast= 5.00D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00251 0.00294 0.00978 0.01051 0.01337 Eigenvalues --- 0.01701 0.01932 0.02107 0.02180 0.02225 Eigenvalues --- 0.02236 0.02313 0.02349 0.02379 0.02436 Eigenvalues --- 0.02470 0.02866 0.02880 0.03002 0.03542 Eigenvalues --- 0.04224 0.04264 0.05062 0.05170 0.05245 Eigenvalues --- 0.05338 0.05432 0.05499 0.05515 0.05674 Eigenvalues --- 0.05773 0.05924 0.06073 0.06653 0.07766 Eigenvalues --- 0.08944 0.10696 0.11580 0.13803 0.14138 Eigenvalues --- 0.14238 0.14346 0.15094 0.15991 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.16023 0.16231 Eigenvalues --- 0.16483 0.17007 0.17713 0.19344 0.20227 Eigenvalues --- 0.21320 0.22034 0.22107 0.23574 0.23862 Eigenvalues --- 0.24435 0.24932 0.24998 0.25004 0.25943 Eigenvalues --- 0.26124 0.27641 0.27660 0.28167 0.33892 Eigenvalues --- 0.34040 0.34188 0.34211 0.34236 0.34291 Eigenvalues --- 0.37467 0.38288 0.38832 0.39849 0.41285 Eigenvalues --- 0.41504 0.43279 0.44096 0.44723 0.47309 Eigenvalues --- 0.49673 0.50411 0.50976 0.51163 0.51596 Eigenvalues --- 0.52251 0.53074 0.54684 0.55405 0.56423 Eigenvalues --- 0.61248 0.63075 0.64968 0.67359 0.68937 Eigenvalues --- 0.77241 0.81654 0.94091 0.99761 1.01958 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.820 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.63731 0.36269 Cosine: 0.820 > 0.500 Length: 1.221 GDIIS step was calculated using 2 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.11136007 RMS(Int)= 0.00248633 Iteration 2 RMS(Cart)= 0.00505685 RMS(Int)= 0.00006711 Iteration 3 RMS(Cart)= 0.00000835 RMS(Int)= 0.00006702 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006702 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52958 -0.00006 -0.00080 0.00067 -0.00014 2.52943 R2 2.53057 0.00047 0.00050 -0.00047 0.00002 2.53059 R3 2.05702 -0.00065 0.00173 -0.00389 -0.00216 2.05486 R4 2.47972 0.00006 -0.00064 0.00116 0.00051 2.48023 R5 2.61926 -0.00038 0.00061 -0.00153 -0.00092 2.61833 R6 2.04139 -0.00048 0.00131 -0.00293 -0.00162 2.03977 R7 2.86053 0.00019 0.00014 -0.00038 -0.00024 2.86029 R8 2.72809 -0.00100 0.00282 -0.00317 -0.00035 2.72774 R9 2.07193 -0.00010 0.00008 -0.00071 -0.00063 2.07130 R10 2.07005 -0.00001 -0.00035 0.00060 0.00025 2.07030 R11 2.66754 0.00000 0.00040 -0.00085 -0.00044 2.66710 R12 2.63863 0.00033 0.00021 0.00034 0.00056 2.63920 R13 2.61500 -0.00095 0.00062 -0.00240 -0.00179 2.61321 R14 2.55299 -0.00052 0.00062 -0.00199 -0.00137 2.55162 R15 2.54781 -0.00009 0.00002 0.00002 0.00004 2.54785 R16 2.53890 0.00034 0.00040 0.00003 0.00043 2.53933 R17 2.60560 -0.00069 0.00176 -0.00388 -0.00211 2.60349 R18 2.95300 0.00048 0.00003 -0.00323 -0.00329 2.94970 R19 2.71372 0.00096 -0.00045 0.00070 0.00006 2.71378 R20 2.07576 -0.00011 -0.00007 -0.00016 -0.00022 2.07553 R21 2.93671 -0.00221 0.00180 -0.00737 -0.00544 2.93127 R22 2.66699 0.00025 -0.00097 0.00205 0.00108 2.66806 R23 2.07830 -0.00004 0.00011 -0.00032 -0.00021 2.07809 R24 2.92399 -0.00306 0.00332 -0.00822 -0.00472 2.91927 R25 2.63574 0.00009 -0.00007 -0.00214 -0.00221 2.63353 R26 2.08503 0.00045 0.00012 0.00100 0.00113 2.08616 R27 2.75651 -0.00004 0.00182 -0.00044 0.00138 2.75789 R28 2.66100 0.00042 -0.00118 0.00384 0.00262 2.66362 R29 2.08114 -0.00038 0.00009 -0.00035 -0.00026 2.08088 R30 1.90736 -0.00084 0.00154 -0.00331 -0.00177 1.90559 R31 1.90653 -0.00085 0.00151 -0.00324 -0.00173 1.90480 R32 1.83235 -0.00020 -0.00006 -0.00028 -0.00034 1.83201 R33 1.85573 0.00029 0.00008 0.00217 0.00224 1.85797 R34 3.04766 -0.00344 0.00412 -0.00544 -0.00132 3.04634 R35 1.84076 -0.00184 0.00215 -0.00442 -0.00226 1.83850 R36 3.08503 -0.00337 0.00466 -0.00534 -0.00068 3.08435 R37 1.84099 -0.00193 0.00239 -0.00503 -0.00264 1.83836 R38 2.78416 -0.00057 0.00026 -0.00116 -0.00091 2.78326 R39 3.04691 -0.00313 0.00406 -0.00585 -0.00179 3.04513 A1 2.24240 0.00011 0.00100 -0.00138 -0.00035 2.24205 A2 2.01840 -0.00007 -0.00072 0.00169 0.00100 2.01940 A3 2.02222 -0.00002 -0.00022 -0.00035 -0.00053 2.02168 A4 1.98439 0.00038 0.00185 -0.00204 -0.00010 1.98429 A5 2.19542 -0.00015 0.00025 -0.00117 -0.00085 2.19457 A6 2.10336 -0.00024 -0.00239 0.00328 0.00095 2.10431 A7 1.89381 -0.00026 -0.00045 -0.00143 -0.00188 1.89194 A8 1.92087 0.00013 0.00189 -0.00313 -0.00124 1.91963 A9 1.92574 0.00009 -0.00014 0.00176 0.00163 1.92736 A10 1.90232 0.00008 -0.00042 0.00033 -0.00009 1.90223 A11 1.91264 -0.00000 -0.00098 0.00138 0.00040 1.91304 A12 1.90826 -0.00004 0.00008 0.00106 0.00114 1.90940 A13 2.02046 0.00026 -0.00009 0.00179 0.00172 2.02217 A14 2.32198 -0.00035 -0.00016 -0.00185 -0.00204 2.31994 A15 1.94050 0.00009 0.00021 0.00020 0.00043 1.94093 A16 2.13452 -0.00011 0.00011 -0.00028 -0.00018 2.13434 A17 2.07683 0.00009 0.00072 -0.00121 -0.00046 2.07636 A18 2.07184 0.00002 -0.00084 0.00148 0.00064 2.07248 A19 2.21092 -0.00042 -0.00058 -0.00188 -0.00245 2.20846 A20 1.83700 0.00009 0.00043 -0.00085 -0.00038 1.83662 A21 2.23480 0.00033 -0.00005 0.00317 0.00309 2.23788 A22 1.99070 -0.00000 0.00099 -0.00231 -0.00133 1.98937 A23 1.90114 0.00008 0.00035 -0.00363 -0.00325 1.89789 A24 1.91494 -0.00014 -0.00145 0.00321 0.00174 1.91669 A25 1.87411 -0.00020 0.00102 -0.00225 -0.00129 1.87283 A26 1.87878 0.00033 -0.00126 0.00576 0.00453 1.88332 A27 1.90224 -0.00007 0.00038 -0.00081 -0.00042 1.90181 A28 1.79799 -0.00026 0.00274 -0.00195 0.00088 1.79887 A29 1.95624 0.00013 -0.00128 -0.00421 -0.00552 1.95072 A30 1.93456 0.00043 -0.00154 0.01250 0.01085 1.94541 A31 1.92339 -0.00095 -0.00033 -0.01125 -0.01167 1.91172 A32 1.91084 0.00061 0.00013 0.00598 0.00602 1.91685 A33 1.93604 0.00002 0.00042 -0.00105 -0.00055 1.93549 A34 1.76933 0.00123 0.00537 -0.00491 0.00091 1.77023 A35 1.96253 -0.00156 -0.00509 -0.00695 -0.01218 1.95035 A36 1.87643 -0.00008 0.00031 0.00139 0.00162 1.87805 A37 2.01354 -0.00027 -0.00143 0.00708 0.00541 2.01895 A38 1.87398 -0.00134 -0.00057 -0.00979 -0.01040 1.86357 A39 1.95453 0.00191 0.00183 0.01122 0.01316 1.96770 A40 2.00961 -0.00070 0.00445 -0.01069 -0.00643 2.00318 A41 1.83292 0.00057 0.00528 -0.00537 0.00004 1.83296 A42 1.90206 -0.00121 -0.00287 0.00437 0.00147 1.90353 A43 1.87702 -0.00112 -0.00795 -0.00713 -0.01520 1.86182 A44 1.88869 0.00199 0.00027 0.01367 0.01403 1.90272 A45 1.95456 0.00043 0.00093 0.00455 0.00547 1.96003 A46 2.08086 0.00003 -0.00005 0.00018 0.00012 2.08099 A47 2.10114 -0.00003 -0.00019 0.00033 0.00015 2.10129 A48 2.10107 -0.00000 0.00024 -0.00049 -0.00025 2.10082 A49 2.06873 -0.00009 -0.00106 0.00111 0.00006 2.06878 A50 1.94690 0.00004 -0.00015 0.00164 0.00151 1.94840 A51 1.81522 -0.00028 -0.00083 0.00033 -0.00048 1.81474 A52 1.84762 -0.00027 -0.00180 0.00231 0.00054 1.84815 A53 2.24291 -0.00169 -0.00152 -0.00552 -0.00706 2.23585 A54 2.19266 0.00195 0.00316 0.00326 0.00638 2.19904 A55 1.88325 0.00028 0.00053 0.00065 0.00117 1.88443 A56 1.87185 0.00311 0.00272 0.00551 0.00822 1.88007 A57 1.95533 0.00013 -0.00408 0.00558 0.00150 1.95683 A58 1.92672 -0.00035 -0.00245 0.00087 -0.00158 1.92513 A59 1.87700 -0.00093 0.00356 0.00618 0.00967 1.88667 A60 2.07783 -0.00051 -0.00193 -0.00207 -0.00400 2.07383 A61 1.85191 -0.00009 -0.00058 0.00037 -0.00021 1.85170 A62 1.98563 -0.00003 0.00086 -0.00038 0.00048 1.98611 A63 1.75954 0.00018 -0.00237 0.00375 0.00138 1.76092 A64 2.01256 -0.00027 0.00131 -0.00360 -0.00230 2.01027 A65 1.74394 0.00037 -0.00193 0.00420 0.00227 1.74621 A66 2.07475 -0.00009 0.00190 -0.00296 -0.00107 2.07368 D1 0.00079 0.00075 0.00815 -0.00400 0.00414 0.00493 D2 -3.11981 -0.00028 -0.00302 -0.00187 -0.00489 -3.12471 D3 0.01157 -0.00037 -0.00496 0.00089 -0.00407 0.00750 D4 3.13213 0.00067 0.00623 -0.00123 0.00500 3.13712 D5 0.00984 -0.00129 -0.01119 0.00440 -0.00679 0.00305 D6 -3.12577 -0.00011 0.00238 -0.00820 -0.00590 -3.13167 D7 -0.00695 0.00158 0.01322 -0.00345 0.00977 0.00281 D8 3.13285 0.00129 0.00257 0.02689 0.02930 -3.12103 D9 3.12901 0.00047 0.00050 0.00839 0.00892 3.13793 D10 -0.01437 0.00018 -0.01015 0.03873 0.02845 0.01408 D11 -3.01575 -0.00032 -0.00525 -0.02210 -0.02737 -3.04312 D12 1.17432 -0.00011 -0.00745 -0.01514 -0.02257 1.15175 D13 -0.90665 0.00001 -0.00726 -0.01388 -0.02114 -0.92779 D14 -0.93560 -0.00030 -0.00492 -0.02440 -0.02934 -0.96494 D15 -3.02871 -0.00009 -0.00713 -0.01744 -0.02454 -3.05326 D16 1.17350 0.00002 -0.00693 -0.01618 -0.02311 1.15039 D17 1.17181 -0.00021 -0.00369 -0.02397 -0.02767 1.14413 D18 -0.92131 0.00000 -0.00589 -0.01701 -0.02288 -0.94419 D19 -3.00229 0.00012 -0.00570 -0.01574 -0.02144 -3.02373 D20 -3.12401 0.00001 0.00141 -0.00471 -0.00329 -3.12730 D21 1.06741 -0.00005 -0.00036 -0.00028 -0.00064 1.06677 D22 -1.02023 -0.00005 0.00039 -0.00260 -0.00222 -1.02245 D23 -3.14138 -0.00010 -0.00155 0.00237 0.00081 -3.14057 D24 -0.00074 -0.00032 -0.00318 0.00329 0.00010 -0.00064 D25 -0.02635 -0.00002 -0.00315 0.01020 0.00706 -0.01930 D26 3.11429 -0.00024 -0.00478 0.01112 0.00635 3.12064 D27 0.01528 0.00074 0.00667 -0.00701 -0.00034 0.01494 D28 3.12597 0.00045 0.00149 0.00786 0.00935 3.13532 D29 -3.10549 0.00069 0.00793 -0.01311 -0.00521 -3.11069 D30 0.00519 0.00040 0.00275 0.00176 0.00449 0.00968 D31 -3.12508 0.00045 0.00651 -0.01133 -0.00480 -3.12988 D32 -0.00915 0.00052 0.00496 -0.00374 0.00125 -0.00790 D33 -3.13189 -0.00017 0.00215 -0.00528 -0.00313 -3.13503 D34 -0.00622 -0.00012 0.00181 -0.00361 -0.00180 -0.00802 D35 0.01065 0.00005 0.00377 -0.00620 -0.00243 0.00822 D36 3.13632 0.00009 0.00343 -0.00452 -0.00109 3.13523 D37 -0.00643 -0.00034 -0.00330 0.00152 -0.00177 -0.00820 D38 3.13425 -0.00055 -0.00486 0.00241 -0.00245 3.13180 D39 -0.01975 -0.00041 -0.00287 0.00491 0.00206 -0.01769 D40 -3.12347 -0.00005 0.00348 -0.01321 -0.00975 -3.13323 D41 0.00076 -0.00111 -0.00893 0.00087 -0.00808 -0.00732 D42 -3.13911 -0.00083 0.00143 -0.02833 -0.02706 3.11702 D43 3.11088 -0.00142 -0.01423 0.01590 0.00170 3.11258 D44 -0.02900 -0.00114 -0.00387 -0.01330 -0.01728 -0.04627 D45 -2.07404 -0.00049 -0.02450 0.07305 0.04855 -2.02549 D46 2.14190 0.00073 -0.02510 0.08953 0.06441 2.20632 D47 -0.03165 0.00028 -0.02356 0.08460 0.06106 0.02941 D48 0.03420 -0.00054 -0.02270 0.06542 0.04272 0.07692 D49 -2.03304 0.00068 -0.02330 0.08191 0.05858 -1.97445 D50 2.07659 0.00023 -0.02176 0.07697 0.05523 2.13183 D51 2.08003 -0.00055 -0.02239 0.06628 0.04389 2.12393 D52 0.01279 0.00066 -0.02299 0.08277 0.05976 0.07255 D53 -2.16077 0.00022 -0.02145 0.07783 0.05641 -2.10435 D54 2.56602 -0.00040 0.00724 -0.05667 -0.04939 2.51663 D55 0.40215 -0.00031 0.00517 -0.05024 -0.04501 0.35714 D56 -1.62829 -0.00056 0.00591 -0.05540 -0.04944 -1.67773 D57 -0.40561 0.00038 0.03051 -0.05621 -0.02581 -0.43142 D58 -2.56588 0.00073 0.03151 -0.05800 -0.02659 -2.59246 D59 1.55803 -0.00060 0.03229 -0.06863 -0.03636 1.52167 D60 1.68446 -0.00007 0.03038 -0.06758 -0.03723 1.64724 D61 -0.47581 0.00028 0.03138 -0.06937 -0.03800 -0.51381 D62 -2.63508 -0.00105 0.03217 -0.08000 -0.04778 -2.68286 D63 -2.46473 -0.00025 0.03078 -0.07227 -0.04157 -2.50630 D64 1.65819 0.00010 0.03178 -0.07406 -0.04234 1.61584 D65 -0.50109 -0.00124 0.03257 -0.08469 -0.05212 -0.55321 D66 -1.31997 -0.00064 0.00199 -0.02951 -0.02740 -1.34736 D67 2.97182 0.00018 -0.00042 -0.01779 -0.01832 2.95350 D68 0.85276 0.00003 -0.00064 -0.01706 -0.01771 0.83505 D69 2.73064 -0.00152 -0.03338 0.00953 -0.02383 2.70682 D70 0.66976 -0.00013 -0.02961 0.02790 -0.00166 0.66809 D71 -1.42721 -0.00033 -0.03214 0.02329 -0.00886 -1.43607 D72 -1.42740 -0.00273 -0.03673 0.00142 -0.03530 -1.46270 D73 2.79490 -0.00134 -0.03297 0.01978 -0.01313 2.78176 D74 0.69793 -0.00154 -0.03550 0.01517 -0.02034 0.67760 D75 0.76515 -0.00149 -0.03580 0.01348 -0.02239 0.74276 D76 -1.29574 -0.00010 -0.03204 0.03184 -0.00022 -1.29596 D77 2.89048 -0.00030 -0.03456 0.02724 -0.00742 2.88306 D78 2.90471 -0.00163 -0.04006 0.03402 -0.00586 2.89885 D79 0.88718 -0.00192 -0.04239 0.04059 -0.00191 0.88527 D80 -1.26330 -0.00146 -0.04200 0.03898 -0.00308 -1.26639 D81 -2.05241 -0.00166 -0.00666 -0.08437 -0.09119 -2.14359 D82 1.08707 -0.00200 -0.01936 -0.04847 -0.06798 1.01909 D83 -0.01640 -0.00213 -0.00293 -0.10227 -0.10502 -0.12142 D84 3.12308 -0.00247 -0.01564 -0.06636 -0.08181 3.04127 D85 2.09824 -0.00112 -0.00618 -0.09315 -0.09938 1.99886 D86 -1.04546 -0.00147 -0.01889 -0.05725 -0.07617 -1.12164 D87 -0.67940 0.00055 0.01555 0.01341 0.02894 -0.65045 D88 -2.82799 0.00166 0.01168 0.03267 0.04427 -2.78372 D89 1.38238 -0.00033 0.01580 0.01778 0.03359 1.41597 D90 0.88621 0.00072 -0.00240 0.01566 0.01326 0.89947 D91 3.11738 0.00028 -0.00054 0.01099 0.01045 3.12783 D92 -0.92461 0.00028 0.00064 0.00975 0.01040 -0.91421 D93 1.54751 0.00071 -0.00022 0.02261 0.02239 1.56990 D94 -0.66756 0.00101 -0.00182 0.02539 0.02356 -0.64399 D95 -2.91348 0.00100 -0.00356 0.02816 0.02460 -2.88888 D96 3.09435 0.00045 -0.00181 0.01385 0.01204 3.10639 D97 1.19768 0.00040 -0.00012 0.01143 0.01132 1.20899 D98 -1.00677 0.00050 -0.00143 0.01455 0.01312 -0.99365 Item Value Threshold Converged? Maximum Force 0.003437 0.002500 NO RMS Force 0.000929 0.001667 YES Maximum Displacement 0.510532 0.010000 NO RMS Displacement 0.112202 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.360520 0.000000 3 C 7.701275 4.749929 0.000000 4 C 2.671818 2.124062 6.535387 0.000000 5 C 2.309435 3.521886 7.879597 1.411369 0.000000 6 C 2.219431 2.205272 5.771142 1.396602 2.379514 7 C 6.603363 4.130221 1.513601 5.723158 7.036675 8 C 6.053634 4.669740 2.578381 5.783504 6.933315 9 C 4.536385 3.685904 3.523642 4.398386 5.456538 10 C 4.380014 2.558388 3.540498 3.628153 4.867434 11 N 3.538669 4.291533 8.850238 2.418921 1.350258 12 N 1.338519 4.436660 8.377022 2.377593 1.348265 13 N 1.339130 3.521791 6.427610 2.447582 2.818704 14 N 4.032158 1.312482 6.005191 1.382853 2.561741 15 N 3.556823 1.385563 4.504386 2.204431 3.520396 16 O 6.450238 5.645050 3.615660 6.583415 7.646749 17 O 4.034509 4.582436 4.809952 4.728919 5.511985 18 O 10.472177 6.450394 3.863781 8.571652 9.965761 19 O 9.354592 5.513454 3.076113 7.475320 8.797317 20 O 10.843654 7.358616 3.253730 9.345202 10.715959 21 O 5.675810 2.735250 2.397925 4.440262 5.803267 22 O 8.466673 4.951141 1.443457 6.960668 8.360304 23 P 9.809116 6.068688 2.631137 8.117853 9.503376 24 H 1.087383 5.394057 8.394835 3.758863 3.272104 25 H 5.418684 1.079398 4.187180 3.178701 4.555278 26 H 8.449665 5.796391 1.096086 7.496462 8.807858 27 H 7.424414 4.444690 1.095555 6.156225 7.460291 28 H 7.159509 4.773239 2.150475 6.367837 7.675966 29 H 6.645126 5.305202 2.603694 6.398063 7.508757 30 H 4.598549 3.542914 3.546522 4.226541 5.259932 31 H 4.437716 3.218879 4.192345 4.039681 5.168221 32 H 3.841107 5.277931 9.786338 3.322685 2.042036 33 H 4.357649 4.110491 8.745319 2.634162 2.053402 34 H 7.412242 6.403624 3.618438 7.477833 8.575657 35 H 3.057779 4.273530 5.450333 4.023984 4.660803 36 H 9.941265 5.795657 3.998905 7.915767 9.295862 37 H 10.164058 6.356227 3.885524 8.263332 9.547785 6 7 8 9 10 6 C 0.000000 7 C 4.763950 0.000000 8 C 4.611262 1.560916 0.000000 9 C 3.174371 2.436690 1.551159 0.000000 10 C 2.528116 2.303626 2.396251 1.544810 0.000000 11 N 3.642684 8.126403 8.140604 6.695139 6.040666 12 N 2.674658 7.397169 7.030094 5.497527 5.154958 13 N 1.343758 5.281141 4.754666 3.258825 3.069803 14 N 2.293476 5.415522 5.820606 4.656919 3.665938 15 N 1.377707 3.544802 3.713725 2.530962 1.459413 16 O 5.289331 2.462605 1.411877 2.421573 3.129955 17 O 3.375915 3.633665 2.439281 1.393605 2.488826 18 O 8.281040 4.840950 6.301205 7.040365 6.406508 19 O 7.255287 4.362064 5.491427 5.985771 5.697664 20 O 8.811939 4.647287 5.693492 6.761600 6.703024 21 O 3.634364 1.436071 2.415020 2.345609 1.409529 22 O 6.378433 2.398712 3.817959 4.640158 4.225738 23 P 7.692610 3.923049 5.201664 6.036387 5.716344 24 H 3.208090 7.240625 6.506770 5.038178 5.092800 25 H 3.229030 3.808354 4.673588 4.014496 2.843586 26 H 6.643057 2.150933 2.790307 4.044039 4.344598 27 H 5.512111 2.156124 2.877383 3.469814 3.622204 28 H 5.373256 1.098324 2.167253 3.177121 2.854458 29 H 5.290822 2.214027 1.099675 2.184616 3.295205 30 H 3.211763 2.875848 2.158840 1.103946 2.142319 31 H 2.867863 2.764264 2.803886 2.170303 1.101153 32 H 4.421532 9.029388 8.950538 7.464709 6.895892 33 H 4.005519 8.143040 8.331934 6.968659 6.194319 34 H 6.212901 2.757297 1.943658 3.256888 3.954685 35 H 2.678957 4.258178 3.273283 1.934654 2.597049 36 H 7.728467 4.777561 6.291869 6.841789 6.032399 37 H 8.099506 5.251203 6.297496 6.816712 6.618086 11 12 13 14 15 11 N 0.000000 12 N 2.322062 0.000000 13 N 4.168036 2.411345 0.000000 14 N 3.077165 3.720459 3.589302 0.000000 15 N 4.623127 4.031475 2.448378 2.259156 0.000000 16 O 8.923077 7.568577 5.173527 6.771049 4.541739 17 O 6.832853 5.210413 2.879311 5.340635 3.254694 18 O 10.594010 10.828066 9.294487 7.528323 6.920827 19 O 9.395995 9.649700 8.262672 6.485231 6.010368 20 O 11.501610 11.388815 9.605917 8.522327 7.494996 21 O 6.829597 6.307737 4.405166 4.035694 2.301555 22 O 9.213719 9.017434 7.212892 6.197892 5.018476 23 P 10.233097 10.261075 8.602661 7.209301 6.351630 24 H 4.379306 2.058288 2.060277 5.118419 4.476377 25 H 5.207527 5.513053 4.503334 2.131360 2.146174 26 H 9.822017 9.214424 7.162860 7.045544 5.435667 27 H 8.365631 8.006802 6.227259 5.598136 4.320507 28 H 8.781089 8.000258 5.825038 6.068509 4.171079 29 H 8.681212 7.598405 5.411586 6.410619 4.449014 30 H 6.409243 5.402560 3.453803 4.406230 2.633476 31 H 6.379275 5.313539 3.149358 4.223508 2.095180 32 H 1.008396 2.509352 4.719304 4.082114 5.514382 33 H 1.007979 3.240697 4.780841 2.805756 4.737153 34 H 9.836714 8.525349 6.135956 7.580210 5.388273 35 H 5.996838 4.261544 1.952237 4.828843 2.930493 36 H 9.863830 10.216544 8.811592 6.812994 6.391272 37 H 10.084830 10.420839 9.105122 7.252179 6.894438 16 17 18 19 20 16 O 0.000000 17 O 2.625938 0.000000 18 O 7.102606 8.374973 0.000000 19 O 6.664666 7.369373 2.592591 0.000000 20 O 6.485052 8.026280 2.585322 2.622738 0.000000 21 O 3.364501 3.598831 4.999587 4.429164 5.395181 22 O 4.690547 5.953603 2.485394 2.485683 2.655859 23 P 6.122632 7.377852 1.612051 1.632168 1.472836 24 H 6.734493 4.254121 11.351611 10.233112 11.592776 25 H 5.713581 5.118679 5.425829 4.613046 6.504636 26 H 3.595276 5.184213 4.241643 3.574996 2.972750 27 H 4.152790 4.804518 4.219621 2.701806 3.545308 28 H 2.438248 4.152343 4.832825 4.923887 4.794818 29 H 2.076103 2.970242 6.462832 5.358226 5.438511 30 H 3.308247 2.085726 7.030847 5.594188 6.647448 31 H 3.032322 2.629754 6.882481 6.521231 7.294340 32 H 9.679465 7.466414 11.601355 10.371525 12.476984 33 H 9.203568 7.291265 10.151500 8.983374 11.202152 34 H 0.969459 3.528710 6.991872 6.685127 6.129801 35 H 3.521896 0.983196 8.839889 7.794421 8.694396 36 H 7.133416 8.178306 0.972891 2.724369 3.416983 37 H 7.476534 8.185819 3.011461 0.972816 2.721202 21 22 23 24 25 21 O 0.000000 22 O 2.849128 0.000000 23 P 4.340923 1.611412 0.000000 24 H 6.452906 9.250545 10.629965 0.000000 25 H 2.450569 4.139315 5.150994 6.435417 0.000000 26 H 3.349928 2.077167 2.880054 9.057543 5.276149 27 H 2.612163 2.084524 2.869981 8.153296 3.924316 28 H 2.072163 2.594135 4.149499 7.751453 4.411696 29 H 3.183502 4.016579 5.160104 7.060716 5.267579 30 H 2.675210 4.710623 5.919395 5.170496 3.869340 31 H 2.092199 4.762705 6.335492 5.040432 3.537501 32 H 7.761012 10.193763 11.223402 4.489681 6.210670 33 H 6.793755 8.975337 9.887321 5.275468 4.885499 34 H 3.929279 4.660138 5.973164 7.684344 6.354661 35 H 3.904273 6.498045 7.927001 3.288288 4.986677 36 H 4.658248 2.605124 2.173990 10.861499 4.741318 37 H 5.377766 3.349631 2.170754 11.040480 5.469005 26 27 28 29 30 26 H 0.000000 27 H 1.788685 0.000000 28 H 2.523944 3.061719 0.000000 29 H 2.523711 2.685384 2.919280 0.000000 30 H 4.106847 3.151142 3.831883 2.328899 0.000000 31 H 4.901247 4.489818 2.913448 3.850779 3.044581 32 H 10.736672 9.291611 9.679807 9.475720 7.183480 33 H 9.759826 8.235906 8.803264 8.862493 6.633050 34 H 3.320249 4.277328 2.560621 2.248902 4.015513 35 H 5.951631 5.360122 4.794023 3.841751 2.415534 36 H 4.595123 4.285895 4.805686 6.572594 6.834804 37 H 4.215443 3.451891 5.813896 6.048966 6.349915 31 32 33 34 35 31 H 0.000000 32 H 7.182683 0.000000 33 H 6.602484 1.749462 0.000000 34 H 3.887462 10.610122 10.082471 0.000000 35 H 2.695733 6.578785 6.528775 4.456713 0.000000 36 H 6.497504 10.872116 9.382690 7.149205 8.546554 37 H 7.467523 11.046223 9.636489 7.440411 8.623024 36 37 36 H 0.000000 37 H 3.280458 0.000000 Framework group C1[X(C10H14N5O7P)] Deg. of freedom 105 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.970993 0.789153 0.159451 2 6 0 -1.343714 -1.560342 -0.420946 3 6 0 2.727116 0.753298 0.377326 4 6 0 -3.432599 -1.382200 -0.079675 5 6 0 -4.815970 -1.515062 0.166483 6 6 0 -2.956241 -0.073943 -0.189427 7 6 0 1.583369 1.353560 -0.411671 8 6 0 0.832723 2.501829 0.332955 9 6 0 -0.593614 1.922691 0.523365 10 6 0 -0.664044 0.897248 -0.629868 11 7 0 -5.413066 -2.719114 0.296609 12 7 0 -5.569209 -0.402383 0.277824 13 7 0 -3.678020 1.053020 -0.068287 14 7 0 -2.408692 -2.300877 -0.220851 15 7 0 -1.603199 -0.199300 -0.416667 16 8 0 0.765093 3.675953 -0.448234 17 8 0 -1.563997 2.922716 0.502307 18 8 0 5.057862 -1.943251 -1.114334 19 8 0 3.907863 -1.962646 1.209167 20 8 0 5.811418 -0.238580 0.677352 21 8 0 0.621931 0.322999 -0.687138 22 8 0 3.415025 -0.194286 -0.466731 23 15 0 4.673423 -1.000656 0.135638 24 1 0 -5.618470 1.655310 0.273242 25 1 0 -0.342020 -1.927682 -0.584564 26 1 0 3.429356 1.539910 0.676502 27 1 0 2.349508 0.243599 1.270557 28 1 0 1.957736 1.755907 -1.362609 29 1 0 1.285273 2.708724 1.313607 30 1 0 -0.596552 1.344954 1.464061 31 1 0 -0.929589 1.421151 -1.561291 32 1 0 -6.406213 -2.760504 0.466341 33 1 0 -4.874693 -3.567109 0.212464 34 1 0 1.630921 4.110447 -0.410708 35 1 0 -2.439833 2.487724 0.400483 36 1 0 4.291951 -2.444012 -1.444689 37 1 0 4.548819 -2.358638 1.824582 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4445819 0.1118040 0.0928873 377 basis functions, 724 primitive gaussians, 377 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2187.6741421947 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1531.23111567 A.U. after 12 cycles Convg = 0.7717D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003187385 RMS 0.000531751 Step number 9 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.49D+00 RLast= 3.41D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00172 0.00269 0.00815 0.00977 0.01337 Eigenvalues --- 0.01654 0.01944 0.02107 0.02178 0.02225 Eigenvalues --- 0.02237 0.02318 0.02344 0.02379 0.02427 Eigenvalues --- 0.02470 0.02868 0.02880 0.03023 0.03355 Eigenvalues --- 0.04203 0.04280 0.05024 0.05155 0.05260 Eigenvalues --- 0.05328 0.05435 0.05512 0.05530 0.05728 Eigenvalues --- 0.05771 0.06018 0.06170 0.06847 0.07754 Eigenvalues --- 0.09188 0.10599 0.11578 0.13797 0.14157 Eigenvalues --- 0.14232 0.14342 0.14967 0.15992 0.15999 Eigenvalues --- 0.16000 0.16000 0.16006 0.16017 0.16292 Eigenvalues --- 0.16984 0.17136 0.17633 0.19945 0.20128 Eigenvalues --- 0.21338 0.22032 0.22112 0.23570 0.23857 Eigenvalues --- 0.24397 0.24947 0.25004 0.25013 0.26033 Eigenvalues --- 0.26158 0.27637 0.27772 0.28568 0.33882 Eigenvalues --- 0.34047 0.34188 0.34215 0.34228 0.34297 Eigenvalues --- 0.37508 0.38407 0.38900 0.39843 0.41257 Eigenvalues --- 0.41817 0.43280 0.44096 0.44744 0.47466 Eigenvalues --- 0.49564 0.50309 0.50976 0.51160 0.51533 Eigenvalues --- 0.52173 0.53061 0.54571 0.55488 0.56455 Eigenvalues --- 0.61248 0.63081 0.64972 0.66455 0.69604 Eigenvalues --- 0.77243 0.81823 0.94110 0.99754 1.02009 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.946 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.90762 -0.90762 Cosine: 0.946 > 0.500 Length: 1.057 GDIIS step was calculated using 2 of the last 9 vectors. Maximum step size ( 0.707) exceeded in Quadratic search. -- Step size scaled by 0.625 Iteration 1 RMS(Cart)= 0.19174419 RMS(Int)= 0.00780683 Iteration 2 RMS(Cart)= 0.01511106 RMS(Int)= 0.00043568 Iteration 3 RMS(Cart)= 0.00009292 RMS(Int)= 0.00043415 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00043415 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52943 -0.00018 -0.00008 -0.00142 -0.00152 2.52792 R2 2.53059 0.00030 0.00001 0.00039 0.00040 2.53099 R3 2.05486 0.00008 -0.00123 -0.00041 -0.00163 2.05323 R4 2.48023 0.00014 0.00029 0.00032 0.00059 2.48082 R5 2.61833 0.00007 -0.00052 -0.00018 -0.00065 2.61769 R6 2.03977 -0.00003 -0.00092 -0.00048 -0.00140 2.03837 R7 2.86029 0.00075 -0.00013 0.00285 0.00272 2.86301 R8 2.72774 -0.00059 -0.00020 0.00126 0.00106 2.72880 R9 2.07130 0.00007 -0.00036 -0.00016 -0.00051 2.07079 R10 2.07030 -0.00012 0.00014 -0.00046 -0.00031 2.06998 R11 2.66710 0.00011 -0.00025 0.00022 -0.00003 2.66707 R12 2.63920 0.00002 0.00032 0.00092 0.00123 2.64043 R13 2.61321 -0.00019 -0.00101 -0.00160 -0.00269 2.61053 R14 2.55162 0.00014 -0.00078 -0.00064 -0.00142 2.55020 R15 2.54785 0.00008 0.00002 0.00007 0.00009 2.54794 R16 2.53933 0.00072 0.00025 0.00192 0.00217 2.54151 R17 2.60349 -0.00016 -0.00120 0.00020 -0.00094 2.60255 R18 2.94970 0.00013 -0.00187 -0.00230 -0.00493 2.94478 R19 2.71378 0.00102 0.00003 0.00463 0.00443 2.71821 R20 2.07553 -0.00031 -0.00013 -0.00121 -0.00133 2.07420 R21 2.93127 -0.00032 -0.00309 -0.00429 -0.00758 2.92369 R22 2.66806 0.00091 0.00061 0.00293 0.00354 2.67160 R23 2.07809 -0.00018 -0.00012 -0.00076 -0.00088 2.07721 R24 2.91927 -0.00084 -0.00268 0.00067 -0.00131 2.91796 R25 2.63353 -0.00124 -0.00125 -0.00638 -0.00763 2.62590 R26 2.08616 0.00031 0.00064 0.00149 0.00213 2.08828 R27 2.75789 0.00018 0.00079 0.00531 0.00610 2.76399 R28 2.66362 0.00053 0.00149 0.00270 0.00472 2.66834 R29 2.08088 -0.00043 -0.00015 -0.00083 -0.00098 2.07989 R30 1.90559 0.00002 -0.00101 -0.00025 -0.00126 1.90433 R31 1.90480 -0.00001 -0.00098 -0.00026 -0.00124 1.90356 R32 1.83201 -0.00011 -0.00019 -0.00033 -0.00052 1.83149 R33 1.85797 0.00089 0.00127 0.00475 0.00602 1.86399 R34 3.04634 -0.00305 -0.00075 -0.00028 -0.00103 3.04531 R35 1.83850 -0.00076 -0.00128 -0.00082 -0.00210 1.83640 R36 3.08435 -0.00319 -0.00038 0.00048 0.00010 3.08445 R37 1.83836 -0.00063 -0.00150 -0.00095 -0.00244 1.83591 R38 2.78326 0.00021 -0.00051 -0.00012 -0.00063 2.78262 R39 3.04513 -0.00246 -0.00101 -0.00052 -0.00153 3.04359 A1 2.24205 -0.00003 -0.00020 -0.00068 -0.00093 2.24112 A2 2.01940 -0.00010 0.00057 0.00047 0.00099 2.02039 A3 2.02168 0.00013 -0.00030 0.00033 -0.00002 2.02166 A4 1.98429 0.00006 -0.00006 0.00171 0.00174 1.98603 A5 2.19457 0.00010 -0.00048 -0.00054 -0.00109 2.19348 A6 2.10431 -0.00017 0.00054 -0.00111 -0.00064 2.10367 A7 1.89194 0.00000 -0.00107 -0.00104 -0.00211 1.88983 A8 1.91963 0.00027 -0.00070 0.00245 0.00174 1.92137 A9 1.92736 -0.00001 0.00092 0.00064 0.00156 1.92892 A10 1.90223 -0.00007 -0.00005 -0.00073 -0.00078 1.90145 A11 1.91304 -0.00012 0.00023 -0.00221 -0.00197 1.91107 A12 1.90940 -0.00008 0.00065 0.00083 0.00148 1.91087 A13 2.02217 -0.00003 0.00097 0.00228 0.00326 2.02543 A14 2.31994 0.00015 -0.00116 -0.00197 -0.00318 2.31676 A15 1.94093 -0.00012 0.00024 -0.00016 0.00005 1.94098 A16 2.13434 -0.00010 -0.00010 -0.00023 -0.00033 2.13401 A17 2.07636 0.00020 -0.00026 0.00086 0.00061 2.07698 A18 2.07248 -0.00010 0.00036 -0.00064 -0.00028 2.07220 A19 2.20846 -0.00019 -0.00139 -0.00546 -0.00690 2.20156 A20 1.83662 0.00025 -0.00022 0.00104 0.00090 1.83753 A21 2.23788 -0.00007 0.00175 0.00450 0.00614 2.24403 A22 1.98937 0.00014 -0.00075 0.00209 0.00226 1.99163 A23 1.89789 0.00044 -0.00184 0.00234 0.00118 1.89907 A24 1.91669 -0.00037 0.00099 -0.00354 -0.00303 1.91366 A25 1.87283 -0.00042 -0.00073 -0.00084 -0.00360 1.86923 A26 1.88332 0.00028 0.00257 0.00238 0.00523 1.88855 A27 1.90181 -0.00009 -0.00024 -0.00261 -0.00226 1.89956 A28 1.79887 0.00017 0.00050 -0.00511 -0.00736 1.79151 A29 1.95072 -0.00022 -0.00313 -0.00392 -0.00632 1.94440 A30 1.94541 0.00003 0.00616 0.00445 0.01125 1.95665 A31 1.91172 -0.00024 -0.00662 -0.00431 -0.01036 1.90136 A32 1.91685 0.00017 0.00341 0.00644 0.01078 1.92763 A33 1.93549 0.00009 -0.00031 0.00202 0.00124 1.93673 A34 1.77023 0.00049 0.00051 -0.00828 -0.00934 1.76089 A35 1.95035 0.00030 -0.00691 0.00217 -0.00398 1.94638 A36 1.87805 -0.00002 0.00092 -0.00272 -0.00165 1.87640 A37 2.01895 -0.00072 0.00307 0.01019 0.01373 2.03268 A38 1.86357 -0.00019 -0.00590 -0.00377 -0.00940 1.85418 A39 1.96770 0.00019 0.00747 0.00075 0.00792 1.97561 A40 2.00318 -0.00104 -0.00365 0.00457 0.00132 2.00450 A41 1.83296 -0.00003 0.00002 -0.00517 -0.00581 1.82715 A42 1.90353 0.00005 0.00084 0.00530 0.00591 1.90944 A43 1.86182 0.00096 -0.00862 -0.00178 -0.01014 1.85168 A44 1.90272 0.00016 0.00796 0.00156 0.00942 1.91214 A45 1.96003 -0.00010 0.00310 -0.00515 -0.00194 1.95809 A46 2.08099 0.00007 0.00007 0.00050 0.00057 2.08156 A47 2.10129 -0.00009 0.00008 -0.00050 -0.00041 2.10087 A48 2.10082 0.00003 -0.00014 0.00000 -0.00014 2.10068 A49 2.06878 0.00001 0.00003 -0.00086 -0.00083 2.06795 A50 1.94840 0.00003 0.00086 0.00395 0.00484 1.95324 A51 1.81474 0.00001 -0.00027 -0.00058 -0.00086 1.81388 A52 1.84815 -0.00021 0.00030 -0.00192 -0.00179 1.84636 A53 2.23585 0.00037 -0.00401 -0.00765 -0.01208 2.22376 A54 2.19904 -0.00016 0.00362 0.00900 0.01212 2.21116 A55 1.88443 0.00018 0.00067 0.00140 0.00207 1.88649 A56 1.88007 -0.00111 0.00467 -0.01070 -0.00604 1.87403 A57 1.95683 0.00011 0.00085 0.00026 0.00111 1.95793 A58 1.92513 -0.00027 -0.00090 -0.00290 -0.00380 1.92133 A59 1.88667 0.00008 0.00549 0.00994 0.01288 1.89955 A60 2.07383 0.00013 -0.00227 -0.00325 -0.00552 2.06831 A61 1.85170 -0.00003 -0.00012 -0.00028 -0.00040 1.85130 A62 1.98611 -0.00005 0.00027 0.00063 0.00090 1.98701 A63 1.76092 -0.00012 0.00078 -0.00113 -0.00034 1.76058 A64 2.01027 -0.00013 -0.00130 -0.00144 -0.00274 2.00752 A65 1.74621 0.00025 0.00129 0.00205 0.00334 1.74956 A66 2.07368 0.00009 -0.00061 0.00028 -0.00033 2.07335 D1 0.00493 0.00037 0.00235 0.00501 0.00735 0.01228 D2 -3.12471 -0.00015 -0.00278 -0.00808 -0.01089 -3.13560 D3 0.00750 -0.00020 -0.00231 -0.00835 -0.01070 -0.00320 D4 3.13712 0.00031 0.00283 0.00476 0.00756 -3.13851 D5 0.00305 -0.00047 -0.00385 0.00255 -0.00135 0.00170 D6 -3.13167 -0.00015 -0.00335 -0.00783 -0.01135 3.14017 D7 0.00281 0.00046 0.00554 -0.00834 -0.00277 0.00005 D8 -3.12103 0.00055 0.01663 0.02646 0.04263 -3.07840 D9 3.13793 0.00016 0.00506 0.00144 0.00666 -3.13860 D10 0.01408 0.00025 0.01615 0.03625 0.05206 0.06614 D11 -3.04312 -0.00024 -0.01553 -0.02876 -0.04500 -3.08812 D12 1.15175 -0.00011 -0.01281 -0.03069 -0.04272 1.10903 D13 -0.92779 -0.00005 -0.01200 -0.02684 -0.03891 -0.96670 D14 -0.96494 -0.00016 -0.01665 -0.02884 -0.04620 -1.01114 D15 -3.05326 -0.00003 -0.01393 -0.03077 -0.04392 -3.09718 D16 1.15039 0.00003 -0.01311 -0.02692 -0.04011 1.11028 D17 1.14413 -0.00009 -0.01570 -0.02579 -0.04221 1.10193 D18 -0.94419 0.00004 -0.01298 -0.02773 -0.03992 -0.98411 D19 -3.02373 0.00010 -0.01217 -0.02387 -0.03611 -3.05984 D20 -3.12730 0.00001 -0.00187 -0.00545 -0.00732 -3.13462 D21 1.06677 -0.00028 -0.00037 -0.00737 -0.00773 1.05904 D22 -1.02245 -0.00007 -0.00126 -0.00662 -0.00788 -1.03033 D23 -3.14057 -0.00009 0.00046 -0.00137 -0.00092 -3.14149 D24 -0.00064 -0.00017 0.00006 -0.00001 0.00005 -0.00059 D25 -0.01930 0.00001 0.00401 0.00934 0.01338 -0.00592 D26 3.12064 -0.00006 0.00361 0.01071 0.01435 3.13499 D27 0.01494 0.00035 -0.00019 -0.00432 -0.00452 0.01042 D28 3.13532 0.00004 0.00531 -0.00087 0.00445 3.13977 D29 -3.11069 0.00026 -0.00295 -0.01271 -0.01573 -3.12643 D30 0.00968 -0.00004 0.00255 -0.00926 -0.00676 0.00292 D31 -3.12988 0.00021 -0.00272 -0.00608 -0.00875 -3.13864 D32 -0.00790 0.00031 0.00071 0.00429 0.00505 -0.00285 D33 -3.13503 -0.00005 -0.00178 0.00018 -0.00159 -3.13662 D34 -0.00802 -0.00004 -0.00102 0.00076 -0.00025 -0.00827 D35 0.00822 0.00002 -0.00138 -0.00118 -0.00256 0.00565 D36 3.13523 0.00003 -0.00062 -0.00060 -0.00122 3.13401 D37 -0.00820 -0.00014 -0.00100 -0.00027 -0.00126 -0.00946 D38 3.13180 -0.00022 -0.00139 0.00105 -0.00033 3.13147 D39 -0.01769 -0.00017 0.00117 0.00790 0.00909 -0.00860 D40 -3.13323 0.00020 -0.00554 0.00374 -0.00186 -3.13509 D41 -0.00732 -0.00023 -0.00458 0.01013 0.00555 -0.00176 D42 3.11702 -0.00031 -0.01535 -0.02393 -0.03973 3.07728 D43 3.11258 -0.00054 0.00097 0.01350 0.01461 3.12719 D44 -0.04627 -0.00063 -0.00980 -0.02057 -0.03068 -0.07695 D45 -2.02549 -0.00020 0.02755 0.09616 0.12353 -1.90196 D46 2.20632 0.00009 0.03655 0.10598 0.14266 2.34897 D47 0.02941 0.00011 0.03465 0.10290 0.13729 0.16670 D48 0.07692 0.00015 0.02424 0.09982 0.12390 0.20082 D49 -1.97445 0.00045 0.03325 0.10964 0.14303 -1.83143 D50 2.13183 0.00047 0.03134 0.10656 0.13766 2.26949 D51 2.12393 -0.00002 0.02491 0.09755 0.12207 2.24599 D52 0.07255 0.00027 0.03391 0.10737 0.14119 0.21374 D53 -2.10435 0.00029 0.03201 0.10429 0.13583 -1.96853 D54 2.51663 -0.00029 -0.02803 -0.07840 -0.10651 2.41012 D55 0.35714 -0.00047 -0.02554 -0.08184 -0.10774 0.24940 D56 -1.67773 -0.00053 -0.02806 -0.08283 -0.11079 -1.78853 D57 -0.43142 -0.00008 -0.01465 -0.07919 -0.09385 -0.52527 D58 -2.59246 0.00033 -0.01509 -0.08734 -0.10245 -2.69491 D59 1.52167 -0.00008 -0.02063 -0.08779 -0.10866 1.41301 D60 1.64724 -0.00035 -0.02113 -0.08845 -0.10964 1.53760 D61 -0.51381 0.00005 -0.02157 -0.09660 -0.11823 -0.63204 D62 -2.68286 -0.00036 -0.02711 -0.09706 -0.12445 -2.80731 D63 -2.50630 -0.00028 -0.02359 -0.08458 -0.10794 -2.61423 D64 1.61584 0.00013 -0.02403 -0.09273 -0.11653 1.49931 D65 -0.55321 -0.00029 -0.02958 -0.09319 -0.12275 -0.67595 D66 -1.34736 -0.00005 -0.01555 -0.02525 -0.04188 -1.38924 D67 2.95350 0.00001 -0.01039 -0.01430 -0.02354 2.92996 D68 0.83505 -0.00011 -0.01005 -0.02081 -0.03093 0.80412 D69 2.70682 0.00035 -0.01352 0.03016 0.01654 2.72336 D70 0.66809 -0.00025 -0.00094 0.03328 0.03199 0.70008 D71 -1.43607 -0.00014 -0.00503 0.03950 0.03450 -1.40158 D72 -1.46270 0.00067 -0.02003 0.03252 0.01241 -1.45029 D73 2.78176 0.00007 -0.00745 0.03564 0.02785 2.80961 D74 0.67760 0.00018 -0.01154 0.04187 0.03036 0.70796 D75 0.74276 0.00024 -0.01270 0.03785 0.02524 0.76800 D76 -1.29596 -0.00036 -0.00013 0.04097 0.04069 -1.25528 D77 2.88306 -0.00025 -0.00421 0.04719 0.04320 2.92625 D78 2.89885 -0.00028 -0.00333 0.02854 0.02464 2.92349 D79 0.88527 -0.00064 -0.00108 0.03089 0.03048 0.91576 D80 -1.26639 0.00005 -0.00175 0.02712 0.02528 -1.24111 D81 -2.14359 -0.00128 -0.05175 -0.11156 -0.16323 -2.30682 D82 1.01909 -0.00117 -0.03858 -0.07004 -0.10853 0.91057 D83 -0.12142 -0.00127 -0.05960 -0.11657 -0.17627 -0.29769 D84 3.04127 -0.00116 -0.04643 -0.07505 -0.12156 2.91970 D85 1.99886 -0.00073 -0.05640 -0.12292 -0.17931 1.81955 D86 -1.12164 -0.00062 -0.04323 -0.08139 -0.12461 -1.24624 D87 -0.65045 0.00049 0.01642 0.03052 0.04776 -0.60269 D88 -2.78372 0.00123 0.02512 0.02882 0.05425 -2.72947 D89 1.41597 0.00048 0.01906 0.03101 0.05030 1.46628 D90 0.89947 0.00051 0.00752 0.01578 0.02330 0.92277 D91 3.12783 0.00029 0.00593 0.01413 0.02006 -3.13530 D92 -0.91421 0.00028 0.00590 0.01404 0.01994 -0.89427 D93 1.56990 0.00078 0.01271 0.03142 0.04412 1.61402 D94 -0.64399 0.00095 0.01337 0.03185 0.04521 -0.59878 D95 -2.88888 0.00073 0.01396 0.03084 0.04480 -2.84408 D96 3.10639 0.00037 0.00683 0.01453 0.02137 3.12776 D97 1.20899 0.00037 0.00642 0.01458 0.02100 1.22999 D98 -0.99365 0.00027 0.00744 0.01461 0.02205 -0.97159 Item Value Threshold Converged? Maximum Force 0.003187 0.002500 NO RMS Force 0.000532 0.001667 YES Maximum Displacement 0.816878 0.010000 NO RMS Displacement 0.195208 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.361540 0.000000 3 C 7.534809 4.737723 0.000000 4 C 2.671251 2.122451 6.432280 0.000000 5 C 2.308216 3.519942 7.748552 1.411353 0.000000 6 C 2.224202 2.203109 5.652214 1.397255 2.382478 7 C 6.585839 4.135383 1.515039 5.709811 7.019135 8 C 6.004572 4.707081 2.579268 5.784030 6.925386 9 C 4.477756 3.736930 3.446558 4.405883 5.453125 10 C 4.402590 2.553432 3.517520 3.634376 4.877752 11 N 3.536741 4.287441 8.727027 2.418035 1.349509 12 N 1.337717 4.436596 8.218509 2.378045 1.348311 13 N 1.339342 3.522383 6.279153 2.444921 2.816111 14 N 4.031069 1.312792 5.959899 1.381432 2.558652 15 N 3.561985 1.385220 4.439769 2.205320 3.522264 16 O 6.426373 5.564515 3.667907 6.521366 7.597849 17 O 3.996771 4.617228 4.743899 4.741574 5.519501 18 O 10.303440 6.313119 3.861396 8.379613 9.745096 19 O 8.980821 5.444202 3.087977 7.214833 8.466748 20 O 10.584470 7.277959 3.237675 9.148056 10.470706 21 O 5.673012 2.731953 2.402004 4.431433 5.793995 22 O 8.318622 4.858533 1.444018 6.814570 8.194053 23 P 9.566156 5.972167 2.626615 7.915653 9.259137 24 H 1.086520 5.394256 8.212426 3.757517 3.270827 25 H 5.419459 1.078657 4.246908 3.176171 4.552049 26 H 8.303212 5.798209 1.095815 7.414393 8.697621 27 H 7.129368 4.467467 1.095389 6.007468 7.260324 28 H 7.274499 4.766225 2.149004 6.410518 7.734108 29 H 6.554866 5.440349 2.623885 6.447325 7.531322 30 H 4.481628 3.637706 3.368142 4.238978 5.249637 31 H 4.562644 3.160891 4.212200 4.061606 5.214045 32 H 3.839442 5.273549 9.647739 3.321534 2.041148 33 H 4.354985 4.104726 8.645566 2.632404 2.051945 34 H 7.378705 6.353212 3.731549 7.431094 8.535422 35 H 3.020765 4.302425 5.372260 4.034284 4.665710 36 H 9.786117 5.641562 3.996265 7.722376 9.079291 37 H 9.728498 6.296921 3.873392 7.981216 9.179571 6 7 8 9 10 6 C 0.000000 7 C 4.748471 0.000000 8 C 4.584707 1.558309 0.000000 9 C 3.145717 2.424387 1.547150 0.000000 10 C 2.538333 2.318272 2.383438 1.544115 0.000000 11 N 3.644199 8.107345 8.144768 6.706499 6.046718 12 N 2.679730 7.378465 7.000998 5.466965 5.172501 13 N 1.344909 5.267669 4.701695 3.188848 3.093252 14 N 2.292885 5.412998 5.853952 4.702547 3.665696 15 N 1.377209 3.541369 3.709839 2.534128 1.462640 16 O 5.228249 2.456649 1.413748 2.410857 3.038501 17 O 3.362635 3.644031 2.429355 1.389566 2.495504 18 O 8.134110 4.841027 6.300725 6.961602 6.382319 19 O 6.993515 4.373757 5.490744 5.856642 5.637594 20 O 8.624239 4.634724 5.688502 6.657736 6.661764 21 O 3.626183 1.438416 2.411528 2.341746 1.412025 22 O 6.250386 2.398519 3.818605 4.565720 4.198693 23 P 7.507070 3.920387 5.199046 5.935538 5.675728 24 H 3.211153 7.221277 6.442487 4.961861 5.116400 25 H 3.226228 3.825848 4.733715 4.085759 2.832216 26 H 6.546617 2.153255 2.814014 3.994697 4.339208 27 H 5.316238 2.158386 2.861123 3.338971 3.567954 28 H 5.444477 1.097618 2.168384 3.217333 2.919175 29 H 5.279725 2.219440 1.099211 2.188617 3.316674 30 H 3.157625 2.801950 2.154914 1.105073 2.135341 31 H 2.933974 2.802913 2.775588 2.173676 1.100631 32 H 4.423594 9.008202 8.948656 7.468777 6.903942 33 H 4.005108 8.125219 8.349063 6.995138 6.194946 34 H 6.160895 2.772160 1.946491 3.246664 3.886200 35 H 2.668585 4.273979 3.266998 1.929357 2.615142 36 H 7.585340 4.774089 6.283635 6.762158 6.002933 37 H 7.807169 5.243975 6.272654 6.658858 6.542802 11 12 13 14 15 11 N 0.000000 12 N 2.321266 0.000000 13 N 4.164732 2.410274 0.000000 14 N 3.072031 3.718662 3.587850 0.000000 15 N 4.623080 4.035684 2.452602 2.260407 0.000000 16 O 8.870788 7.536232 5.140375 6.699198 4.463384 17 O 6.851519 5.197738 2.830115 5.376660 3.260266 18 O 10.339533 10.621673 9.162490 7.338040 6.815755 19 O 9.066835 9.269899 7.945795 6.334270 5.862270 20 O 11.246762 11.117343 9.390097 8.385917 7.381053 21 O 6.817254 6.301706 4.404305 4.029487 2.297422 22 O 9.034936 8.851812 7.088811 6.071099 4.927126 23 P 9.975973 10.000624 8.399924 7.056393 6.233607 24 H 4.377732 2.057513 2.059751 5.116577 4.480379 25 H 5.201544 5.512066 4.504291 2.130413 2.144865 26 H 9.718275 9.076232 7.035827 7.017550 5.391261 27 H 8.194118 7.741883 5.957409 5.568566 4.223221 28 H 8.819615 8.091277 5.941046 6.070069 4.215759 29 H 8.735793 7.560117 5.319970 6.536702 4.493764 30 H 6.429190 5.337957 3.321272 4.492113 2.636518 31 H 6.402321 5.402536 3.283723 4.187799 2.104401 32 H 1.007729 2.508602 4.716418 4.076432 5.514630 33 H 1.007321 3.239254 4.776517 2.799434 4.735051 34 H 9.796938 8.490936 6.096151 7.534745 5.330858 35 H 6.010251 4.248534 1.900590 4.857854 2.939056 36 H 9.610897 10.021234 8.690221 6.608346 6.282782 37 H 9.722810 9.984692 8.736914 7.105677 6.733959 16 17 18 19 20 16 O 0.000000 17 O 2.645512 0.000000 18 O 7.153382 8.325057 0.000000 19 O 6.708536 7.222822 2.591808 0.000000 20 O 6.582787 7.935091 2.585338 2.620228 0.000000 21 O 3.285017 3.603205 4.978171 4.436080 5.374453 22 O 4.738796 5.906434 2.483996 2.488584 2.654611 23 P 6.187845 7.290760 1.611508 1.632219 1.472501 24 H 6.725529 4.198632 11.189250 9.830201 11.315924 25 H 5.626425 5.163077 5.318444 4.697577 6.504244 26 H 3.711568 5.147037 4.228058 3.585232 2.948815 27 H 4.174389 4.655932 4.222171 2.716920 3.525871 28 H 2.445458 4.244513 4.846207 4.943583 4.784169 29 H 2.078234 2.915370 6.477086 5.409584 5.432299 30 H 3.321116 2.088455 6.819755 5.336913 6.409990 31 H 2.896797 2.656851 6.938949 6.517945 7.322803 32 H 9.634015 7.480849 11.335623 10.005477 12.196366 33 H 9.141663 7.319142 9.888288 8.701750 10.971159 34 H 0.969184 3.523629 7.113339 6.818054 6.315012 35 H 3.531068 0.986384 8.772181 7.605669 8.577858 36 H 7.150273 8.125647 0.971779 2.733500 3.416348 37 H 7.507377 7.999627 3.028233 0.971523 2.702367 21 22 23 24 25 21 O 0.000000 22 O 2.825540 0.000000 23 P 4.324270 1.610601 0.000000 24 H 6.450243 9.103083 10.376435 0.000000 25 H 2.451570 4.087245 5.132630 6.435565 0.000000 26 H 3.355549 2.076886 2.870109 8.893072 5.337649 27 H 2.634848 2.083473 2.865801 7.822126 4.084919 28 H 2.072035 2.607641 4.155364 7.884276 4.362345 29 H 3.234832 4.033530 5.176544 6.924498 5.454657 30 H 2.642160 4.517664 5.686327 5.022745 4.001895 31 H 2.092638 4.802592 6.365046 5.184070 3.439291 32 H 7.748570 10.006062 10.945272 4.488839 6.204246 33 H 6.779427 8.800203 9.647550 5.272995 4.877534 34 H 3.879685 4.773631 6.119592 7.656169 6.304823 35 H 3.914914 6.436897 7.814857 3.235079 5.022072 36 H 4.632369 2.595726 2.173427 10.716297 4.604158 37 H 5.377049 3.344000 2.167274 10.563113 5.579425 26 27 28 29 30 26 H 0.000000 27 H 1.789261 0.000000 28 H 2.508293 3.062479 0.000000 29 H 2.536214 2.724494 2.881975 0.000000 30 H 3.960690 2.912374 3.798405 2.366814 0.000000 31 H 4.935995 4.467753 3.027077 3.834504 3.046017 32 H 10.617102 9.090723 9.728391 9.512319 7.188515 33 H 9.678311 8.118045 8.817602 8.954395 6.685058 34 H 3.504923 4.369283 2.550223 2.243622 4.029970 35 H 5.902543 5.187460 4.905405 3.799771 2.406328 36 H 4.581521 4.294291 4.816173 6.591119 6.632792 37 H 4.195689 3.438801 5.815410 6.069810 6.061599 31 32 33 34 35 31 H 0.000000 32 H 7.218908 0.000000 33 H 6.597168 1.748242 0.000000 34 H 3.771100 10.573421 10.039206 0.000000 35 H 2.753139 6.588298 6.549308 4.449032 0.000000 36 H 6.544036 10.611836 9.115043 7.231424 8.477972 37 H 7.449339 10.636794 9.337053 7.564207 8.391560 36 37 36 H 0.000000 37 H 3.315411 0.000000 Framework group C1[X(C10H14N5O7P)] Deg. of freedom 105 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.848144 0.705340 0.568846 2 6 0 -1.321186 -1.469515 -0.792622 3 6 0 2.683528 0.781618 0.365258 4 6 0 -3.351321 -1.376379 -0.180518 5 6 0 -4.698408 -1.567421 0.194683 6 6 0 -2.882954 -0.060679 -0.137071 7 6 0 1.611954 1.429618 -0.487483 8 6 0 0.844374 2.584410 0.223574 9 6 0 -0.552236 1.964221 0.465480 10 6 0 -0.651885 0.993881 -0.731518 11 7 0 -5.279479 -2.785418 0.198574 12 7 0 -5.432329 -0.498066 0.563170 13 7 0 -3.589736 1.020938 0.236216 14 7 0 -2.359947 -2.246502 -0.590905 15 7 0 -1.566877 -0.130479 -0.536787 16 8 0 0.706740 3.709483 -0.621383 17 8 0 -1.535761 2.941869 0.553646 18 8 0 4.964352 -2.027506 -0.982716 19 8 0 3.688564 -1.993511 1.273093 20 8 0 5.680382 -0.345642 0.845562 21 8 0 0.638835 0.432860 -0.846031 22 8 0 3.358486 -0.213457 -0.434393 23 15 0 4.546989 -1.065304 0.240776 24 1 0 -5.478185 1.534633 0.878439 25 1 0 -0.347139 -1.794560 -1.122893 26 1 0 3.412855 1.532953 0.688349 27 1 0 2.237777 0.303451 1.244200 28 1 0 2.062559 1.830931 -1.404363 29 1 0 1.310764 2.864550 1.178701 30 1 0 -0.483616 1.333074 1.369986 31 1 0 -0.943141 1.554058 -1.633050 32 1 0 -6.246165 -2.869182 0.470641 33 1 0 -4.756084 -3.600289 -0.078442 34 1 0 1.543607 4.198207 -0.610429 35 1 0 -2.409210 2.486415 0.502630 36 1 0 4.198312 -2.485629 -1.366982 37 1 0 4.276291 -2.375677 1.945687 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4206118 0.1165655 0.0961329 377 basis functions, 724 primitive gaussians, 377 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2195.9789745923 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1531.23243897 A.U. after 13 cycles Convg = 0.8236D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003316429 RMS 0.000538123 Step number 10 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.11D+00 RLast= 7.07D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00107 0.00265 0.00828 0.00996 0.01334 Eigenvalues --- 0.01711 0.01947 0.02107 0.02179 0.02225 Eigenvalues --- 0.02267 0.02319 0.02347 0.02380 0.02435 Eigenvalues --- 0.02473 0.02868 0.02880 0.03029 0.03426 Eigenvalues --- 0.04231 0.04498 0.04991 0.05138 0.05321 Eigenvalues --- 0.05363 0.05454 0.05507 0.05519 0.05751 Eigenvalues --- 0.05876 0.06097 0.06200 0.07076 0.07750 Eigenvalues --- 0.09813 0.10568 0.11579 0.13797 0.14124 Eigenvalues --- 0.14178 0.14343 0.14935 0.15991 0.15999 Eigenvalues --- 0.16000 0.16001 0.16006 0.16017 0.16367 Eigenvalues --- 0.16967 0.17095 0.17529 0.20008 0.20095 Eigenvalues --- 0.21352 0.22030 0.22110 0.23590 0.23866 Eigenvalues --- 0.24372 0.24955 0.25004 0.25015 0.26022 Eigenvalues --- 0.26530 0.27546 0.27963 0.28920 0.33878 Eigenvalues --- 0.34045 0.34194 0.34215 0.34226 0.34300 Eigenvalues --- 0.37568 0.38379 0.38970 0.39840 0.41246 Eigenvalues --- 0.41831 0.43280 0.44097 0.44789 0.47451 Eigenvalues --- 0.49533 0.50294 0.50974 0.51159 0.51612 Eigenvalues --- 0.52137 0.53080 0.54535 0.55498 0.56678 Eigenvalues --- 0.61248 0.63113 0.65112 0.66008 0.69485 Eigenvalues --- 0.77243 0.82074 0.94131 0.99753 1.02124 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.357 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.15007344 RMS(Int)= 0.00467661 Iteration 2 RMS(Cart)= 0.00866960 RMS(Int)= 0.00039255 Iteration 3 RMS(Cart)= 0.00003062 RMS(Int)= 0.00039235 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00039235 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52792 0.00014 0.00000 -0.00026 -0.00027 2.52765 R2 2.53099 -0.00032 0.00000 -0.00058 -0.00058 2.53041 R3 2.05323 0.00064 0.00000 -0.00060 -0.00060 2.05263 R4 2.48082 -0.00057 0.00000 -0.00086 -0.00087 2.47995 R5 2.61769 0.00061 0.00000 0.00038 0.00043 2.61811 R6 2.03837 0.00053 0.00000 -0.00027 -0.00027 2.03810 R7 2.86301 0.00072 0.00000 0.00439 0.00439 2.86740 R8 2.72880 -0.00060 0.00000 -0.00246 -0.00246 2.72634 R9 2.07079 0.00014 0.00000 0.00001 0.00001 2.07080 R10 2.06998 0.00006 0.00000 0.00027 0.00027 2.07026 R11 2.66707 -0.00005 0.00000 -0.00030 -0.00030 2.66677 R12 2.64043 -0.00014 0.00000 0.00092 0.00090 2.64133 R13 2.61053 0.00077 0.00000 -0.00112 -0.00117 2.60935 R14 2.55020 0.00080 0.00000 -0.00009 -0.00009 2.55011 R15 2.54794 -0.00007 0.00000 -0.00034 -0.00035 2.54759 R16 2.54151 -0.00000 0.00000 0.00088 0.00089 2.54240 R17 2.60255 0.00081 0.00000 0.00071 0.00076 2.60330 R18 2.94478 -0.00062 0.00000 -0.00682 -0.00749 2.93729 R19 2.71821 0.00031 0.00000 0.00464 0.00437 2.72258 R20 2.07420 -0.00016 0.00000 -0.00118 -0.00118 2.07302 R21 2.92369 -0.00045 0.00000 -0.01212 -0.01221 2.91148 R22 2.67160 0.00073 0.00000 0.00419 0.00419 2.67579 R23 2.07721 -0.00026 0.00000 -0.00144 -0.00144 2.07577 R24 2.91796 0.00076 0.00000 -0.00038 0.00022 2.91817 R25 2.62590 -0.00009 0.00000 -0.00328 -0.00328 2.62262 R26 2.08828 0.00017 0.00000 0.00205 0.00205 2.09033 R27 2.76399 -0.00040 0.00000 0.00213 0.00213 2.76611 R28 2.66834 0.00079 0.00000 0.00702 0.00749 2.67583 R29 2.07989 -0.00056 0.00000 -0.00273 -0.00273 2.07716 R30 1.90433 0.00062 0.00000 -0.00076 -0.00076 1.90358 R31 1.90356 0.00063 0.00000 -0.00070 -0.00070 1.90286 R32 1.83149 -0.00007 0.00000 -0.00048 -0.00048 1.83101 R33 1.86399 -0.00033 0.00000 0.00239 0.00239 1.86638 R34 3.04531 -0.00275 0.00000 -0.00680 -0.00680 3.03851 R35 1.83640 0.00026 0.00000 -0.00247 -0.00247 1.83393 R36 3.08445 -0.00332 0.00000 -0.00716 -0.00716 3.07729 R37 1.83591 0.00059 0.00000 -0.00235 -0.00235 1.83356 R38 2.78262 0.00087 0.00000 0.00023 0.00023 2.78286 R39 3.04359 -0.00183 0.00000 -0.00615 -0.00615 3.03744 A1 2.24112 0.00018 0.00000 0.00034 0.00033 2.24144 A2 2.02039 -0.00016 0.00000 0.00003 0.00001 2.02041 A3 2.02166 -0.00003 0.00000 -0.00032 -0.00033 2.02133 A4 1.98603 -0.00007 0.00000 0.00094 0.00101 1.98704 A5 2.19348 0.00025 0.00000 0.00022 0.00017 2.19365 A6 2.10367 -0.00018 0.00000 -0.00118 -0.00123 2.10243 A7 1.88983 -0.00019 0.00000 -0.00233 -0.00233 1.88750 A8 1.92137 0.00012 0.00000 0.00085 0.00085 1.92222 A9 1.92892 0.00024 0.00000 0.00328 0.00328 1.93220 A10 1.90145 0.00002 0.00000 -0.00030 -0.00030 1.90114 A11 1.91107 -0.00004 0.00000 -0.00108 -0.00108 1.90999 A12 1.91087 -0.00016 0.00000 -0.00049 -0.00049 1.91038 A13 2.02543 -0.00019 0.00000 0.00204 0.00205 2.02748 A14 2.31676 0.00015 0.00000 -0.00261 -0.00262 2.31415 A15 1.94098 0.00004 0.00000 0.00060 0.00058 1.94156 A16 2.13401 -0.00014 0.00000 -0.00101 -0.00101 2.13301 A17 2.07698 0.00005 0.00000 0.00031 0.00031 2.07729 A18 2.07220 0.00009 0.00000 0.00069 0.00069 2.07289 A19 2.20156 0.00033 0.00000 -0.00385 -0.00387 2.19769 A20 1.83753 -0.00021 0.00000 -0.00050 -0.00043 1.83709 A21 2.24403 -0.00012 0.00000 0.00441 0.00435 2.24837 A22 1.99163 -0.00022 0.00000 -0.00028 0.00043 1.99206 A23 1.89907 0.00077 0.00000 0.00373 0.00445 1.90352 A24 1.91366 -0.00034 0.00000 -0.00343 -0.00388 1.90978 A25 1.86923 -0.00061 0.00000 -0.00685 -0.00869 1.86054 A26 1.88855 0.00060 0.00000 0.01140 0.01175 1.90030 A27 1.89956 -0.00021 0.00000 -0.00495 -0.00444 1.89512 A28 1.79151 0.00104 0.00000 -0.00328 -0.00563 1.78588 A29 1.94440 -0.00023 0.00000 -0.00337 -0.00280 1.94160 A30 1.95665 -0.00045 0.00000 0.00651 0.00714 1.96380 A31 1.90136 -0.00049 0.00000 -0.01222 -0.01162 1.88974 A32 1.92763 -0.00027 0.00000 0.00738 0.00817 1.93580 A33 1.93673 0.00041 0.00000 0.00398 0.00353 1.94026 A34 1.76089 -0.00040 0.00000 -0.01004 -0.01132 1.74957 A35 1.94638 0.00090 0.00000 0.00209 0.00275 1.94912 A36 1.87640 -0.00010 0.00000 -0.00367 -0.00359 1.87281 A37 2.03268 -0.00013 0.00000 0.01185 0.01230 2.04498 A38 1.85418 0.00049 0.00000 -0.00363 -0.00348 1.85070 A39 1.97561 -0.00074 0.00000 0.00121 0.00096 1.97657 A40 2.00450 -0.00058 0.00000 -0.00089 -0.00046 2.00404 A41 1.82715 -0.00026 0.00000 -0.00065 -0.00119 1.82596 A42 1.90944 0.00077 0.00000 0.00572 0.00557 1.91502 A43 1.85168 0.00150 0.00000 0.00326 0.00358 1.85526 A44 1.91214 -0.00092 0.00000 -0.00195 -0.00203 1.91011 A45 1.95809 -0.00048 0.00000 -0.00589 -0.00587 1.95221 A46 2.08156 -0.00000 0.00000 0.00029 0.00029 2.08185 A47 2.10087 -0.00004 0.00000 -0.00030 -0.00030 2.10057 A48 2.10068 0.00004 0.00000 0.00001 0.00001 2.10069 A49 2.06795 -0.00009 0.00000 -0.00100 -0.00101 2.06694 A50 1.95324 -0.00028 0.00000 0.00223 0.00224 1.95549 A51 1.81388 0.00020 0.00000 -0.00031 -0.00032 1.81356 A52 1.84636 0.00004 0.00000 -0.00072 -0.00085 1.84551 A53 2.22376 -0.00023 0.00000 -0.01426 -0.01455 2.20922 A54 2.21116 0.00017 0.00000 0.01247 0.01206 2.22323 A55 1.88649 0.00010 0.00000 0.00198 0.00198 1.88847 A56 1.87403 -0.00138 0.00000 -0.00414 -0.00414 1.86989 A57 1.95793 0.00008 0.00000 0.00393 0.00393 1.96187 A58 1.92133 -0.00003 0.00000 -0.00083 -0.00083 1.92050 A59 1.89955 0.00039 0.00000 0.01214 0.00951 1.90906 A60 2.06831 0.00091 0.00000 0.00185 0.00185 2.07017 A61 1.85130 0.00004 0.00000 0.00027 0.00027 1.85157 A62 1.98701 -0.00005 0.00000 -0.00052 -0.00052 1.98648 A63 1.76058 -0.00029 0.00000 -0.00040 -0.00041 1.76017 A64 2.00752 -0.00010 0.00000 -0.00307 -0.00307 2.00445 A65 1.74956 0.00021 0.00000 0.00483 0.00483 1.75439 A66 2.07335 0.00019 0.00000 -0.00031 -0.00031 2.07305 D1 0.01228 -0.00030 0.00000 -0.00824 -0.00825 0.00403 D2 -3.13560 0.00018 0.00000 0.00193 0.00191 -3.13368 D3 -0.00320 0.00025 0.00000 0.00616 0.00613 0.00293 D4 -3.13851 -0.00023 0.00000 -0.00402 -0.00404 3.14064 D5 0.00170 0.00024 0.00000 0.00134 0.00131 0.00301 D6 3.14017 -0.00002 0.00000 -0.00671 -0.00686 3.13330 D7 0.00005 -0.00033 0.00000 -0.00454 -0.00453 -0.00448 D8 -3.07840 -0.00004 0.00000 0.03640 0.03599 -3.04241 D9 -3.13860 -0.00009 0.00000 0.00304 0.00317 -3.13543 D10 0.06614 0.00020 0.00000 0.04399 0.04369 0.10983 D11 -3.08812 -0.00021 0.00000 -0.01233 -0.01299 -3.10112 D12 1.10903 0.00016 0.00000 -0.00608 -0.00536 1.10367 D13 -0.96670 0.00016 0.00000 -0.00029 -0.00034 -0.96704 D14 -1.01114 -0.00023 0.00000 -0.01360 -0.01427 -1.02541 D15 -3.09718 0.00014 0.00000 -0.00735 -0.00664 -3.10381 D16 1.11028 0.00014 0.00000 -0.00156 -0.00162 1.10867 D17 1.10193 -0.00019 0.00000 -0.01151 -0.01218 1.08975 D18 -0.98411 0.00018 0.00000 -0.00526 -0.00454 -0.98865 D19 -3.05984 0.00018 0.00000 0.00053 0.00047 -3.05936 D20 -3.13462 -0.00023 0.00000 -0.01437 -0.01437 3.13420 D21 1.05904 -0.00028 0.00000 -0.01386 -0.01386 1.04518 D22 -1.03033 -0.00008 0.00000 -0.01244 -0.01244 -1.04277 D23 -3.14149 0.00004 0.00000 0.00182 0.00182 -3.13967 D24 -0.00059 0.00006 0.00000 0.00158 0.00158 0.00100 D25 -0.00592 0.00002 0.00000 0.00944 0.00948 0.00356 D26 3.13499 0.00004 0.00000 0.00920 0.00924 -3.13896 D27 0.01042 -0.00010 0.00000 -0.00364 -0.00368 0.00674 D28 3.13977 -0.00016 0.00000 0.00086 0.00088 3.14065 D29 -3.12643 -0.00008 0.00000 -0.00964 -0.00972 -3.13615 D30 0.00292 -0.00015 0.00000 -0.00513 -0.00516 -0.00224 D31 -3.13864 -0.00004 0.00000 -0.00494 -0.00493 3.13962 D32 -0.00285 -0.00005 0.00000 0.00241 0.00245 -0.00039 D33 -3.13662 0.00004 0.00000 -0.00163 -0.00162 -3.13825 D34 -0.00827 0.00001 0.00000 -0.00158 -0.00157 -0.00985 D35 0.00565 0.00002 0.00000 -0.00138 -0.00139 0.00427 D36 3.13401 -0.00001 0.00000 -0.00133 -0.00134 3.13267 D37 -0.00946 0.00012 0.00000 0.00362 0.00364 -0.00582 D38 3.13147 0.00014 0.00000 0.00339 0.00341 3.13488 D39 -0.00860 -0.00004 0.00000 0.00014 0.00018 -0.00842 D40 -3.13509 0.00003 0.00000 -0.00536 -0.00540 -3.14049 D41 -0.00176 0.00027 0.00000 0.00556 0.00557 0.00381 D42 3.07728 -0.00004 0.00000 -0.03625 -0.03665 3.04063 D43 3.12719 0.00021 0.00000 0.01014 0.01022 3.13741 D44 -0.07695 -0.00010 0.00000 -0.03168 -0.03199 -0.10895 D45 -1.90196 -0.00002 0.00000 0.12015 0.12008 -1.78189 D46 2.34897 0.00008 0.00000 0.13767 0.13781 2.48679 D47 0.16670 0.00006 0.00000 0.13004 0.12982 0.29652 D48 0.20082 0.00039 0.00000 0.11988 0.11986 0.32069 D49 -1.83143 0.00049 0.00000 0.13740 0.13760 -1.69382 D50 2.26949 0.00047 0.00000 0.12977 0.12961 2.39910 D51 2.24599 0.00013 0.00000 0.11633 0.11605 2.36204 D52 0.21374 0.00022 0.00000 0.13385 0.13379 0.34753 D53 -1.96853 0.00021 0.00000 0.12622 0.12580 -1.84273 D54 2.41012 -0.00053 0.00000 -0.11664 -0.11654 2.29358 D55 0.24940 -0.00034 0.00000 -0.11432 -0.11436 0.13504 D56 -1.78853 -0.00061 0.00000 -0.12149 -0.12123 -1.90975 D57 -0.52527 -0.00021 0.00000 -0.08199 -0.08191 -0.60718 D58 -2.69491 -0.00027 0.00000 -0.09098 -0.09097 -2.78588 D59 1.41301 0.00014 0.00000 -0.09132 -0.09146 1.32155 D60 1.53760 -0.00015 0.00000 -0.09288 -0.09288 1.44471 D61 -0.63204 -0.00021 0.00000 -0.10188 -0.10194 -0.73398 D62 -2.80731 0.00020 0.00000 -0.10221 -0.10243 -2.90974 D63 -2.61423 -0.00013 0.00000 -0.09123 -0.09095 -2.70518 D64 1.49931 -0.00020 0.00000 -0.10022 -0.10001 1.39931 D65 -0.67595 0.00021 0.00000 -0.10056 -0.10050 -0.77645 D66 -1.38924 0.00053 0.00000 -0.01916 -0.02014 -1.40938 D67 2.92996 -0.00033 0.00000 -0.00649 -0.00547 2.92449 D68 0.80412 0.00007 0.00000 -0.01015 -0.01019 0.79393 D69 2.72336 0.00090 0.00000 0.01813 0.01798 2.74134 D70 0.70008 -0.00045 0.00000 0.01504 0.01463 0.71471 D71 -1.40158 -0.00013 0.00000 0.01942 0.01937 -1.38221 D72 -1.45029 0.00168 0.00000 0.01990 0.01983 -1.43046 D73 2.80961 0.00032 0.00000 0.01682 0.01648 2.82609 D74 0.70796 0.00064 0.00000 0.02119 0.02122 0.72918 D75 0.76800 0.00101 0.00000 0.02725 0.02736 0.79536 D76 -1.25528 -0.00035 0.00000 0.02416 0.02401 -1.23127 D77 2.92625 -0.00003 0.00000 0.02854 0.02875 2.95500 D78 2.92349 0.00089 0.00000 0.06322 0.06280 2.98629 D79 0.91576 0.00082 0.00000 0.06685 0.06729 0.98305 D80 -1.24111 0.00089 0.00000 0.06085 0.06083 -1.18027 D81 -2.30682 -0.00033 0.00000 -0.12282 -0.12271 -2.42954 D82 0.91057 0.00003 0.00000 -0.07292 -0.07284 0.83773 D83 -0.29769 0.00001 0.00000 -0.12199 -0.12210 -0.41979 D84 2.91970 0.00037 0.00000 -0.07209 -0.07223 2.84748 D85 1.81955 -0.00020 0.00000 -0.12819 -0.12815 1.69140 D86 -1.24624 0.00017 0.00000 -0.07830 -0.07828 -1.32452 D87 -0.60269 0.00036 0.00000 0.06218 0.06284 -0.53986 D88 -2.72947 0.00043 0.00000 0.06194 0.06222 -2.66725 D89 1.46628 0.00088 0.00000 0.06558 0.06574 1.53202 D90 0.92277 0.00035 0.00000 0.02230 0.02230 0.94507 D91 -3.13530 0.00022 0.00000 0.01816 0.01816 -3.11714 D92 -0.89427 0.00021 0.00000 0.01717 0.01717 -0.87710 D93 1.61402 0.00068 0.00000 0.04161 0.04161 1.65563 D94 -0.59878 0.00079 0.00000 0.04425 0.04425 -0.55453 D95 -2.84408 0.00046 0.00000 0.04291 0.04292 -2.80117 D96 3.12776 0.00025 0.00000 0.01910 0.01910 -3.13632 D97 1.22999 0.00022 0.00000 0.01764 0.01765 1.24764 D98 -0.97159 0.00006 0.00000 0.01791 0.01790 -0.95369 Item Value Threshold Converged? Maximum Force 0.003316 0.002500 NO RMS Force 0.000538 0.001667 YES Maximum Displacement 0.602092 0.010000 NO RMS Displacement 0.150851 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.361881 0.000000 3 C 7.365871 4.734084 0.000000 4 C 2.670088 2.121332 6.337034 0.000000 5 C 2.307240 3.518296 7.625480 1.411195 0.000000 6 C 2.226022 2.202901 5.534294 1.397733 2.384271 7 C 6.563402 4.149640 1.517362 5.701269 7.005032 8 C 5.975064 4.723850 2.578226 5.781247 6.919207 9 C 4.448415 3.767366 3.365215 4.413484 5.455702 10 C 4.421345 2.545409 3.487867 3.637401 4.884762 11 N 3.536289 4.283390 8.616046 2.417182 1.349460 12 N 1.337575 4.436400 8.062630 2.377971 1.348127 13 N 1.339034 3.523644 6.123130 2.443355 2.814855 14 N 4.029844 1.312331 5.926293 1.380810 2.556473 15 N 3.564973 1.385446 4.374114 2.205656 3.523337 16 O 6.411703 5.469286 3.712537 6.452920 7.544241 17 O 3.981173 4.630885 4.669120 4.745396 5.522260 18 O 10.141786 6.285965 3.855211 8.263991 9.594389 19 O 8.658174 5.428589 3.101017 7.019627 8.207281 20 O 10.323036 7.252735 3.228167 8.990461 10.261341 21 O 5.675709 2.746284 2.409591 4.436751 5.797959 22 O 8.173321 4.835012 1.442717 6.713422 8.067329 23 P 9.334907 5.946306 2.624110 7.767449 9.066093 24 H 1.086203 5.394397 8.022596 3.756043 3.269787 25 H 5.419853 1.078516 4.314507 3.174961 4.550074 26 H 8.133132 5.798473 1.095820 7.323960 8.576572 27 H 6.850194 4.463475 1.095533 5.857396 7.066898 28 H 7.354348 4.781187 2.147739 6.450258 7.781547 29 H 6.503111 5.530067 2.645010 6.486468 7.555417 30 H 4.420258 3.707407 3.194968 4.262572 5.260311 31 H 4.641145 3.104830 4.226537 4.062364 5.232255 32 H 3.839846 5.269499 9.521223 3.320621 2.040944 33 H 4.353623 4.098664 8.560839 2.630740 2.051424 34 H 7.358533 6.278675 3.829011 7.374245 8.489304 35 H 3.003299 4.322902 5.276977 4.040390 4.666330 36 H 9.654479 5.615314 3.990930 7.622349 8.950389 37 H 9.344339 6.282724 3.864542 7.761381 8.881382 6 7 8 9 10 6 C 0.000000 7 C 4.734090 0.000000 8 C 4.564773 1.554347 0.000000 9 C 3.130916 2.410799 1.540688 0.000000 10 C 2.547336 2.331245 2.367387 1.544230 0.000000 11 N 3.645193 8.094291 8.145791 6.717731 6.049472 12 N 2.682622 7.358783 6.983364 5.454291 5.186696 13 N 1.345378 5.247577 4.667088 3.149773 3.114162 14 N 2.293223 5.419063 5.869598 4.731199 3.661310 15 N 1.377610 3.539873 3.700243 2.534791 1.463765 16 O 5.170585 2.452759 1.415968 2.397248 2.950859 17 O 3.354214 3.650942 2.424740 1.387830 2.503571 18 O 8.024078 4.832987 6.290179 6.893440 6.372743 19 O 6.780061 4.390742 5.506253 5.762061 5.594614 20 O 8.452886 4.624760 5.678354 6.553950 6.625481 21 O 3.629009 1.440727 2.402350 2.343821 1.415987 22 O 6.144991 2.397365 3.814381 4.498723 4.183356 23 P 7.350099 3.917712 5.194835 5.845966 5.645808 24 H 3.212174 7.193953 6.403469 4.920412 5.137555 25 H 3.225665 3.854901 4.762516 4.126332 2.817582 26 H 6.434785 2.155913 2.821036 3.919272 4.318979 27 H 5.121481 2.162897 2.858363 3.215340 3.499530 28 H 5.502027 1.096993 2.173210 3.251865 2.982876 29 H 5.276247 2.220428 1.098448 2.188263 3.325790 30 H 3.134340 2.734314 2.147352 1.106158 2.133550 31 H 2.971012 2.843480 2.751982 2.176802 1.099185 32 H 4.425166 8.992387 8.947225 7.476678 6.909083 33 H 4.004484 8.115615 8.356335 7.013902 6.191889 34 H 6.109971 2.779258 1.949588 3.234987 3.813458 35 H 2.669078 4.288948 3.265551 1.925953 2.650200 36 H 7.493887 4.764663 6.271713 6.704896 5.996676 37 H 7.560577 5.243029 6.265671 6.534400 6.481629 11 12 13 14 15 11 N 0.000000 12 N 2.321540 0.000000 13 N 4.163479 2.410059 0.000000 14 N 3.067566 3.717243 3.587391 0.000000 15 N 4.622490 4.038517 2.455948 2.260963 0.000000 16 O 8.809229 7.506271 5.119175 6.611301 4.383050 17 O 6.859305 5.192791 2.807219 5.390655 3.260112 18 O 10.181830 10.451578 9.029638 7.269142 6.757784 19 O 8.819637 8.952807 7.667170 6.253410 5.751237 20 O 11.043687 10.860982 9.165324 8.312222 7.288546 21 O 6.820100 6.305260 4.407614 4.040107 2.304554 22 O 8.909374 8.705907 6.962149 6.014865 4.866506 23 P 9.786783 9.770538 8.200843 6.982628 6.147741 24 H 4.377574 2.057139 2.059011 5.115040 4.483015 25 H 5.196711 5.511644 4.505801 2.129963 2.144211 26 H 9.608413 8.919613 6.881830 6.988411 5.333809 27 H 8.027576 7.490180 5.694692 5.522253 4.111600 28 H 8.854317 8.157607 6.023301 6.087004 4.260620 29 H 8.781963 7.544217 5.261735 6.623986 4.522059 30 H 6.459916 5.312516 3.242556 4.560372 2.644003 31 H 6.402639 5.454347 3.372768 4.145284 2.102822 32 H 1.007329 2.509316 4.715883 4.071682 5.514582 33 H 1.006948 3.238937 4.774136 2.793560 4.732325 34 H 9.745532 8.461251 6.070125 7.465451 5.265015 35 H 6.013737 4.240119 1.881915 4.874097 2.953589 36 H 9.473322 9.879768 8.583313 6.544452 6.234490 37 H 9.442199 9.611211 8.405956 7.022947 6.605817 16 17 18 19 20 16 O 0.000000 17 O 2.670677 0.000000 18 O 7.175136 8.270627 0.000000 19 O 6.748678 7.104819 2.586167 0.000000 20 O 6.657789 7.829504 2.581928 2.614518 0.000000 21 O 3.200145 3.611943 4.980699 4.463118 5.374237 22 O 4.770020 5.855251 2.478296 2.488182 2.651632 23 P 6.233819 7.202666 1.607908 1.628431 1.472626 24 H 6.731743 4.174663 11.013057 9.470999 11.020935 25 H 5.518602 5.180907 5.358136 4.822574 6.573581 26 H 3.809998 5.077508 4.213359 3.592197 2.931710 27 H 4.198894 4.514708 4.224756 2.739339 3.520404 28 H 2.472085 4.325644 4.825851 4.949206 4.765915 29 H 2.082039 2.871320 6.482089 5.482405 5.426203 30 H 3.322699 2.088444 6.648179 5.145417 6.190702 31 H 2.778310 2.680748 6.994450 6.517851 7.350295 32 H 9.581259 7.487809 11.159579 9.723121 11.963770 33 H 9.065719 7.329584 9.748354 8.506982 10.806861 34 H 0.968931 3.531293 7.181289 6.929597 6.463065 35 H 3.559020 0.987648 8.703117 7.434003 8.436384 36 H 7.144878 8.082611 0.970473 2.740280 3.413865 37 H 7.536251 7.841108 3.040935 0.970278 2.683295 21 22 23 24 25 21 O 0.000000 22 O 2.827114 0.000000 23 P 4.329951 1.607347 0.000000 24 H 6.451221 8.945151 10.120057 0.000000 25 H 2.470096 4.127435 5.201551 6.435855 0.000000 26 H 3.362545 2.075546 2.862138 8.697999 5.402361 27 H 2.648012 2.081680 2.868813 7.508554 4.193646 28 H 2.070356 2.602892 4.143489 7.974005 4.352330 29 H 3.270526 4.045134 5.194799 6.838908 5.574655 30 H 2.628519 4.351396 5.488332 4.935443 4.091473 31 H 2.090920 4.845937 6.394744 5.280966 3.354344 32 H 7.750982 9.867215 10.731552 4.489887 6.199236 33 H 6.781534 8.691974 9.490873 5.271936 4.870471 34 H 3.811745 4.851201 6.228112 7.650258 6.221244 35 H 3.940658 6.371698 7.696026 3.207559 5.046650 36 H 4.633999 2.585742 2.171817 10.574785 4.636069 37 H 5.394356 3.335574 2.162387 10.129792 5.717630 26 27 28 29 30 26 H 0.000000 27 H 1.789073 0.000000 28 H 2.506873 3.063386 0.000000 29 H 2.532547 2.786501 2.846326 0.000000 30 H 3.788847 2.693342 3.762785 2.395361 0.000000 31 H 4.963810 4.431573 3.145418 3.815290 3.048669 32 H 10.489951 8.899433 9.768779 9.548143 7.210457 33 H 9.595445 7.998681 8.837172 9.023778 6.735352 34 H 3.669211 4.459939 2.549881 2.246991 4.037070 35 H 5.810264 5.002801 5.012169 3.756838 2.380896 36 H 4.567894 4.301886 4.791360 6.604978 6.484846 37 H 4.175515 3.435947 5.805275 6.116291 5.837743 31 32 33 34 35 31 H 0.000000 32 H 7.229545 0.000000 33 H 6.575146 1.747577 0.000000 34 H 3.662194 10.528534 9.977180 0.000000 35 H 2.830174 6.589355 6.555882 4.462487 0.000000 36 H 6.595178 10.459879 8.989756 7.264509 8.426466 37 H 7.431732 10.311612 9.123146 7.670490 8.171905 36 37 36 H 0.000000 37 H 3.346500 0.000000 Framework group C1[X(C10H14N5O7P)] Deg. of freedom 105 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.713196 0.613946 0.866566 2 6 0 -1.337525 -1.360186 -1.065701 3 6 0 2.634055 0.779219 0.369937 4 6 0 -3.300702 -1.350875 -0.262021 5 6 0 -4.611018 -1.593298 0.202494 6 6 0 -2.818065 -0.049900 -0.094143 7 6 0 1.639670 1.481478 -0.535833 8 6 0 0.862323 2.639345 0.150513 9 6 0 -0.504683 1.990805 0.441043 10 6 0 -0.641005 1.072864 -0.793237 11 7 0 -5.196529 -2.805106 0.103797 12 7 0 -5.302953 -0.582300 0.765125 13 7 0 -3.485185 0.972583 0.471118 14 7 0 -2.360975 -2.158353 -0.871554 15 7 0 -1.542955 -0.066190 -0.615331 16 8 0 0.660209 3.720819 -0.740851 17 8 0 -1.494078 2.944777 0.633675 18 8 0 4.907405 -2.059821 -0.908494 19 8 0 3.513452 -2.055061 1.269838 20 8 0 5.554641 -0.443972 0.998459 21 8 0 0.653305 0.529578 -0.979300 22 8 0 3.316414 -0.227093 -0.406694 23 15 0 4.442141 -1.121671 0.311659 24 1 0 -5.306656 1.394790 1.333388 25 1 0 -0.399231 -1.639009 -1.518535 26 1 0 3.371074 1.496278 0.748684 27 1 0 2.121180 0.303398 1.212994 28 1 0 2.163263 1.877470 -1.414716 29 1 0 1.342230 2.975484 1.079646 30 1 0 -0.371870 1.318076 1.309018 31 1 0 -0.965214 1.664159 -1.661260 32 1 0 -6.135410 -2.928095 0.447435 33 1 0 -4.704414 -3.575087 -0.319166 34 1 0 1.473992 4.245979 -0.768989 35 1 0 -2.357155 2.465916 0.668884 36 1 0 4.157365 -2.478867 -1.359781 37 1 0 4.049000 -2.434077 1.984664 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4027681 0.1203023 0.0991339 377 basis functions, 724 primitive gaussians, 377 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2202.8064523267 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1531.23331019 A.U. after 13 cycles Convg = 0.6680D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002023274 RMS 0.000449659 Step number 11 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.12D+00 RLast= 6.16D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00114 0.00264 0.00755 0.01009 0.01325 Eigenvalues --- 0.01717 0.01953 0.02110 0.02181 0.02225 Eigenvalues --- 0.02316 0.02335 0.02363 0.02380 0.02442 Eigenvalues --- 0.02478 0.02869 0.02880 0.03021 0.03388 Eigenvalues --- 0.04197 0.04467 0.04832 0.05143 0.05315 Eigenvalues --- 0.05386 0.05440 0.05514 0.05572 0.05736 Eigenvalues --- 0.05875 0.06086 0.06112 0.07184 0.07747 Eigenvalues --- 0.09469 0.10431 0.11570 0.13775 0.14080 Eigenvalues --- 0.14225 0.14380 0.15007 0.15969 0.15996 Eigenvalues --- 0.16000 0.16001 0.16003 0.16017 0.16268 Eigenvalues --- 0.16925 0.17252 0.17383 0.18713 0.20129 Eigenvalues --- 0.21381 0.22026 0.22103 0.23572 0.23830 Eigenvalues --- 0.24319 0.24935 0.25003 0.25012 0.25941 Eigenvalues --- 0.26050 0.27502 0.27991 0.28764 0.33841 Eigenvalues --- 0.34043 0.34192 0.34215 0.34254 0.34293 Eigenvalues --- 0.37746 0.38334 0.39105 0.39842 0.41250 Eigenvalues --- 0.41808 0.43278 0.44091 0.44724 0.47281 Eigenvalues --- 0.49374 0.50307 0.50972 0.51168 0.51654 Eigenvalues --- 0.52367 0.53101 0.54548 0.55488 0.56450 Eigenvalues --- 0.61248 0.63088 0.64829 0.66394 0.69518 Eigenvalues --- 0.77222 0.81484 0.93989 0.99772 1.01994 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.231 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.12873964 RMS(Int)= 0.00297183 Iteration 2 RMS(Cart)= 0.00635152 RMS(Int)= 0.00035130 Iteration 3 RMS(Cart)= 0.00001028 RMS(Int)= 0.00035127 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035127 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52765 0.00009 0.00000 0.00008 0.00009 2.52774 R2 2.53041 -0.00023 0.00000 -0.00062 -0.00061 2.52980 R3 2.05263 0.00086 0.00000 0.00164 0.00164 2.05427 R4 2.47995 -0.00055 0.00000 -0.00182 -0.00182 2.47813 R5 2.61811 0.00072 0.00000 0.00177 0.00180 2.61991 R6 2.03810 0.00079 0.00000 0.00180 0.00180 2.03990 R7 2.86740 0.00039 0.00000 0.00480 0.00480 2.87220 R8 2.72634 0.00005 0.00000 -0.00189 -0.00189 2.72445 R9 2.07080 0.00019 0.00000 0.00067 0.00067 2.07147 R10 2.07026 -0.00012 0.00000 -0.00044 -0.00044 2.06981 R11 2.66677 -0.00001 0.00000 -0.00027 -0.00027 2.66650 R12 2.64133 -0.00009 0.00000 0.00050 0.00048 2.64181 R13 2.60935 0.00098 0.00000 0.00100 0.00098 2.61033 R14 2.55011 0.00084 0.00000 0.00131 0.00131 2.55142 R15 2.54759 -0.00004 0.00000 -0.00025 -0.00025 2.54734 R16 2.54240 -0.00007 0.00000 0.00070 0.00070 2.54310 R17 2.60330 0.00128 0.00000 0.00317 0.00319 2.60649 R18 2.93729 -0.00100 0.00000 -0.01087 -0.01133 2.92596 R19 2.72258 0.00049 0.00000 0.00512 0.00473 2.72731 R20 2.07302 -0.00007 0.00000 -0.00111 -0.00111 2.07190 R21 2.91148 0.00036 0.00000 -0.00846 -0.00835 2.90312 R22 2.67579 0.00027 0.00000 0.00362 0.00362 2.67941 R23 2.07577 -0.00003 0.00000 -0.00101 -0.00101 2.07476 R24 2.91817 0.00084 0.00000 0.00205 0.00258 2.92075 R25 2.62262 -0.00015 0.00000 -0.00265 -0.00265 2.61997 R26 2.09033 -0.00019 0.00000 0.00074 0.00074 2.09108 R27 2.76611 -0.00011 0.00000 0.00083 0.00083 2.76695 R28 2.67583 -0.00032 0.00000 0.00454 0.00475 2.68058 R29 2.07716 -0.00026 0.00000 -0.00294 -0.00294 2.07421 R30 1.90358 0.00098 0.00000 0.00106 0.00106 1.90464 R31 1.90286 0.00098 0.00000 0.00109 0.00109 1.90394 R32 1.83101 0.00011 0.00000 -0.00002 -0.00002 1.83100 R33 1.86638 -0.00098 0.00000 -0.00090 -0.00090 1.86548 R34 3.03851 -0.00043 0.00000 -0.00585 -0.00585 3.03266 R35 1.83393 0.00143 0.00000 0.00014 0.00014 1.83406 R36 3.07729 -0.00120 0.00000 -0.00714 -0.00714 3.07015 R37 1.83356 0.00168 0.00000 0.00060 0.00060 1.83416 R38 2.78286 0.00106 0.00000 0.00130 0.00130 2.78416 R39 3.03744 0.00029 0.00000 -0.00438 -0.00438 3.03307 A1 2.24144 0.00020 0.00000 0.00112 0.00109 2.24253 A2 2.02041 -0.00016 0.00000 -0.00101 -0.00107 2.01934 A3 2.02133 -0.00003 0.00000 -0.00006 -0.00011 2.02121 A4 1.98704 0.00014 0.00000 0.00156 0.00155 1.98859 A5 2.19365 0.00010 0.00000 0.00101 0.00096 2.19461 A6 2.10243 -0.00024 0.00000 -0.00273 -0.00278 2.09966 A7 1.88750 -0.00009 0.00000 -0.00213 -0.00213 1.88537 A8 1.92222 0.00014 0.00000 0.00270 0.00270 1.92492 A9 1.93220 0.00013 0.00000 0.00302 0.00301 1.93521 A10 1.90114 0.00001 0.00000 0.00038 0.00038 1.90153 A11 1.90999 -0.00006 0.00000 -0.00241 -0.00240 1.90758 A12 1.91038 -0.00013 0.00000 -0.00163 -0.00163 1.90875 A13 2.02748 -0.00014 0.00000 0.00094 0.00095 2.02843 A14 2.31415 -0.00006 0.00000 -0.00233 -0.00231 2.31183 A15 1.94156 0.00020 0.00000 0.00139 0.00136 1.94292 A16 2.13301 -0.00011 0.00000 -0.00136 -0.00135 2.13165 A17 2.07729 0.00009 0.00000 0.00076 0.00075 2.07804 A18 2.07289 0.00003 0.00000 0.00060 0.00060 2.07349 A19 2.19769 0.00020 0.00000 -0.00200 -0.00201 2.19567 A20 1.83709 -0.00030 0.00000 -0.00119 -0.00118 1.83592 A21 2.24837 0.00010 0.00000 0.00316 0.00315 2.25153 A22 1.99206 -0.00027 0.00000 -0.00138 -0.00067 1.99140 A23 1.90352 0.00068 0.00000 0.00774 0.00838 1.91190 A24 1.90978 -0.00030 0.00000 -0.00767 -0.00808 1.90170 A25 1.86054 -0.00035 0.00000 -0.00717 -0.00884 1.85170 A26 1.90030 0.00049 0.00000 0.01490 0.01517 1.91547 A27 1.89512 -0.00025 0.00000 -0.00673 -0.00624 1.88888 A28 1.78588 0.00053 0.00000 -0.00294 -0.00465 1.78123 A29 1.94160 -0.00038 0.00000 -0.00347 -0.00310 1.93850 A30 1.96380 -0.00018 0.00000 0.00191 0.00246 1.96625 A31 1.88974 0.00010 0.00000 -0.00604 -0.00562 1.88411 A32 1.93580 -0.00024 0.00000 0.00652 0.00712 1.94292 A33 1.94026 0.00020 0.00000 0.00330 0.00296 1.94322 A34 1.74957 -0.00033 0.00000 -0.00416 -0.00507 1.74450 A35 1.94912 0.00100 0.00000 0.00952 0.00997 1.95910 A36 1.87281 -0.00003 0.00000 0.00118 0.00126 1.87407 A37 2.04498 -0.00049 0.00000 -0.00108 -0.00069 2.04429 A38 1.85070 0.00066 0.00000 0.00400 0.00408 1.85478 A39 1.97657 -0.00073 0.00000 -0.00875 -0.00893 1.96763 A40 2.00404 0.00014 0.00000 -0.00008 0.00027 2.00431 A41 1.82596 -0.00023 0.00000 0.00659 0.00583 1.83179 A42 1.91502 0.00051 0.00000 0.00369 0.00369 1.91871 A43 1.85526 0.00070 0.00000 0.00831 0.00868 1.86393 A44 1.91011 -0.00069 0.00000 -0.00643 -0.00654 1.90357 A45 1.95221 -0.00042 0.00000 -0.01211 -0.01201 1.94020 A46 2.08185 0.00002 0.00000 0.00039 0.00039 2.08224 A47 2.10057 -0.00007 0.00000 -0.00087 -0.00087 2.09970 A48 2.10069 0.00005 0.00000 0.00044 0.00044 2.10113 A49 2.06694 -0.00017 0.00000 -0.00152 -0.00151 2.06543 A50 1.95549 -0.00018 0.00000 0.00074 0.00075 1.95624 A51 1.81356 0.00006 0.00000 -0.00078 -0.00080 1.81276 A52 1.84551 -0.00010 0.00000 -0.00105 -0.00115 1.84436 A53 2.20922 -0.00048 0.00000 -0.01321 -0.01333 2.19588 A54 2.22323 0.00056 0.00000 0.01120 0.01097 2.23420 A55 1.88847 0.00013 0.00000 0.00276 0.00276 1.89123 A56 1.86989 -0.00202 0.00000 -0.01609 -0.01609 1.85380 A57 1.96187 0.00002 0.00000 0.00266 0.00266 1.96453 A58 1.92050 0.00008 0.00000 -0.00047 -0.00047 1.92002 A59 1.90906 0.00052 0.00000 0.01174 0.00878 1.91784 A60 2.07017 0.00071 0.00000 0.00411 0.00411 2.07428 A61 1.85157 0.00016 0.00000 0.00108 0.00108 1.85265 A62 1.98648 0.00010 0.00000 0.00054 0.00054 1.98702 A63 1.76017 -0.00032 0.00000 -0.00195 -0.00195 1.75822 A64 2.00445 -0.00007 0.00000 -0.00286 -0.00286 2.00159 A65 1.75439 -0.00015 0.00000 0.00234 0.00234 1.75673 A66 2.07305 0.00024 0.00000 0.00116 0.00116 2.07421 D1 0.00403 -0.00004 0.00000 0.00410 0.00409 0.00812 D2 -3.13368 -0.00018 0.00000 -0.01590 -0.01592 3.13359 D3 0.00293 -0.00007 0.00000 -0.00758 -0.00760 -0.00467 D4 3.14064 0.00007 0.00000 0.01243 0.01242 -3.13012 D5 0.00301 0.00045 0.00000 0.01243 0.01242 0.01543 D6 3.13330 0.00001 0.00000 -0.00377 -0.00390 3.12940 D7 -0.00448 -0.00055 0.00000 -0.01710 -0.01709 -0.02157 D8 -3.04241 -0.00043 0.00000 0.01224 0.01195 -3.03046 D9 -3.13543 -0.00015 0.00000 -0.00186 -0.00178 -3.13720 D10 0.10983 -0.00002 0.00000 0.02748 0.02727 0.13709 D11 -3.10112 -0.00014 0.00000 -0.01512 -0.01570 -3.11682 D12 1.10367 0.00000 0.00000 -0.01057 -0.00993 1.09374 D13 -0.96704 0.00008 0.00000 -0.00248 -0.00254 -0.96958 D14 -1.02541 -0.00010 0.00000 -0.01438 -0.01496 -1.04037 D15 -3.10381 0.00004 0.00000 -0.00983 -0.00919 -3.11300 D16 1.10867 0.00012 0.00000 -0.00174 -0.00180 1.10687 D17 1.08975 -0.00009 0.00000 -0.01264 -0.01322 1.07653 D18 -0.98865 0.00006 0.00000 -0.00809 -0.00745 -0.99610 D19 -3.05936 0.00013 0.00000 -0.00000 -0.00006 -3.05942 D20 3.13420 -0.00014 0.00000 -0.01619 -0.01620 3.11800 D21 1.04518 -0.00026 0.00000 -0.01842 -0.01842 1.02676 D22 -1.04277 -0.00007 0.00000 -0.01524 -0.01524 -1.05801 D23 -3.13967 -0.00001 0.00000 -0.00143 -0.00143 -3.14110 D24 0.00100 0.00003 0.00000 -0.00157 -0.00156 -0.00056 D25 0.00356 -0.00008 0.00000 -0.00111 -0.00107 0.00249 D26 -3.13896 -0.00004 0.00000 -0.00125 -0.00120 -3.14016 D27 0.00674 -0.00016 0.00000 -0.00259 -0.00263 0.00411 D28 3.14065 -0.00021 0.00000 -0.00670 -0.00669 3.13396 D29 -3.13615 -0.00010 0.00000 -0.00285 -0.00292 -3.13907 D30 -0.00224 -0.00015 0.00000 -0.00696 -0.00697 -0.00921 D31 3.13962 -0.00010 0.00000 -0.00338 -0.00338 3.13624 D32 -0.00039 -0.00017 0.00000 -0.00306 -0.00304 -0.00343 D33 -3.13825 0.00011 0.00000 0.00288 0.00289 -3.13536 D34 -0.00985 0.00003 0.00000 -0.00048 -0.00047 -0.01032 D35 0.00427 0.00007 0.00000 0.00302 0.00301 0.00728 D36 3.13267 -0.00001 0.00000 -0.00034 -0.00035 3.13232 D37 -0.00582 0.00006 0.00000 0.00097 0.00099 -0.00483 D38 3.13488 0.00010 0.00000 0.00084 0.00087 3.13575 D39 -0.00842 0.00017 0.00000 0.00663 0.00667 -0.00175 D40 -3.14049 0.00023 0.00000 0.01175 0.01173 -3.12876 D41 0.00381 0.00039 0.00000 0.01358 0.01356 0.01737 D42 3.04063 0.00019 0.00000 -0.01800 -0.01828 3.02236 D43 3.13741 0.00034 0.00000 0.00927 0.00930 -3.13648 D44 -0.10895 0.00014 0.00000 -0.02231 -0.02254 -0.13149 D45 -1.78189 0.00005 0.00000 0.09957 0.09946 -1.68242 D46 2.48679 -0.00019 0.00000 0.10960 0.10970 2.59649 D47 0.29652 -0.00001 0.00000 0.10646 0.10630 0.40283 D48 0.32069 0.00049 0.00000 0.10344 0.10342 0.42411 D49 -1.69382 0.00025 0.00000 0.11347 0.11366 -1.58016 D50 2.39910 0.00043 0.00000 0.11033 0.11026 2.50936 D51 2.36204 0.00026 0.00000 0.09929 0.09898 2.46103 D52 0.34753 0.00002 0.00000 0.10932 0.10922 0.45675 D53 -1.84273 0.00020 0.00000 0.10618 0.10582 -1.73691 D54 2.29358 -0.00060 0.00000 -0.12150 -0.12147 2.17211 D55 0.13504 -0.00046 0.00000 -0.11998 -0.12013 0.01491 D56 -1.90975 -0.00072 0.00000 -0.13020 -0.13004 -2.03979 D57 -0.60718 -0.00018 0.00000 -0.05163 -0.05141 -0.65859 D58 -2.78588 0.00010 0.00000 -0.05254 -0.05244 -2.83831 D59 1.32155 0.00040 0.00000 -0.04856 -0.04860 1.27296 D60 1.44471 -0.00032 0.00000 -0.05952 -0.05946 1.38525 D61 -0.73398 -0.00003 0.00000 -0.06043 -0.06049 -0.79447 D62 -2.90974 0.00026 0.00000 -0.05646 -0.05665 -2.96639 D63 -2.70518 -0.00016 0.00000 -0.05530 -0.05501 -2.76019 D64 1.39931 0.00013 0.00000 -0.05620 -0.05604 1.34327 D65 -0.77645 0.00042 0.00000 -0.05223 -0.05220 -0.82865 D66 -1.40938 0.00049 0.00000 0.00645 0.00570 -1.40369 D67 2.92449 0.00000 0.00000 0.01504 0.01582 2.94031 D68 0.79393 0.00010 0.00000 0.00885 0.00883 0.80276 D69 2.74134 0.00034 0.00000 -0.00616 -0.00632 2.73502 D70 0.71471 -0.00043 0.00000 -0.02047 -0.02084 0.69386 D71 -1.38221 -0.00007 0.00000 -0.01182 -0.01187 -1.39408 D72 -1.43046 0.00109 0.00000 0.00212 0.00208 -1.42838 D73 2.82609 0.00032 0.00000 -0.01219 -0.01244 2.81366 D74 0.72918 0.00068 0.00000 -0.00353 -0.00347 0.72571 D75 0.79536 0.00030 0.00000 -0.00709 -0.00700 0.78836 D76 -1.23127 -0.00048 0.00000 -0.02140 -0.02152 -1.25279 D77 2.95500 -0.00011 0.00000 -0.01274 -0.01255 2.94245 D78 2.98629 0.00075 0.00000 0.08132 0.08104 3.06733 D79 0.98305 0.00076 0.00000 0.08038 0.08068 1.06373 D80 -1.18027 0.00092 0.00000 0.08359 0.08357 -1.09670 D81 -2.42954 0.00015 0.00000 -0.09119 -0.09098 -2.52051 D82 0.83773 0.00036 0.00000 -0.05444 -0.05424 0.78348 D83 -0.41979 0.00040 0.00000 -0.07775 -0.07797 -0.49776 D84 2.84748 0.00060 0.00000 -0.04101 -0.04124 2.80624 D85 1.69140 -0.00007 0.00000 -0.09091 -0.09088 1.60053 D86 -1.32452 0.00013 0.00000 -0.05416 -0.05414 -1.37866 D87 -0.53986 0.00043 0.00000 0.08858 0.08903 -0.45082 D88 -2.66725 0.00005 0.00000 0.08127 0.08139 -2.58586 D89 1.53202 0.00068 0.00000 0.09068 0.09069 1.62271 D90 0.94507 0.00007 0.00000 0.02002 0.02002 0.96509 D91 -3.11714 0.00017 0.00000 0.01752 0.01752 -3.09963 D92 -0.87710 0.00029 0.00000 0.01789 0.01789 -0.85921 D93 1.65563 0.00068 0.00000 0.04374 0.04374 1.69937 D94 -0.55453 0.00047 0.00000 0.04420 0.04420 -0.51033 D95 -2.80117 0.00033 0.00000 0.04275 0.04275 -2.75842 D96 -3.13632 0.00003 0.00000 0.01439 0.01439 -3.12194 D97 1.24764 -0.00002 0.00000 0.01314 0.01314 1.26077 D98 -0.95369 0.00005 0.00000 0.01423 0.01423 -0.93946 Item Value Threshold Converged? Maximum Force 0.002023 0.002500 YES RMS Force 0.000450 0.001667 YES Maximum Displacement 0.519494 0.010000 NO RMS Displacement 0.129858 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.362466 0.000000 3 C 7.186776 4.705277 0.000000 4 C 2.669019 2.120335 6.219745 0.000000 5 C 2.306126 3.516785 7.479811 1.411049 0.000000 6 C 2.226628 2.204040 5.406464 1.397984 2.385063 7 C 6.534134 4.156807 1.519903 5.684069 6.981188 8 C 5.961800 4.729537 2.574737 5.776742 6.913437 9 C 4.432317 3.788154 3.293298 4.419279 5.458168 10 C 4.438620 2.538059 3.452216 3.640036 4.891133 11 N 3.536476 4.279653 8.477876 2.416754 1.350154 12 N 1.337622 4.436713 7.890321 2.378258 1.347993 13 N 1.338712 3.525854 5.964487 2.442654 2.814094 14 N 4.029768 1.311370 5.860957 1.381329 2.555515 15 N 3.567865 1.386396 4.293752 2.206199 3.524484 16 O 6.439830 5.400429 3.740324 6.420155 7.528543 17 O 3.989514 4.636118 4.603053 4.752694 5.533009 18 O 9.933418 6.230495 3.849714 8.105330 9.393615 19 O 8.317383 5.370288 3.111067 6.786163 7.907477 20 O 10.041525 7.199857 3.225643 8.801954 10.016509 21 O 5.681994 2.763395 2.420877 4.445667 5.805502 22 O 7.999956 4.790094 1.441714 6.583544 7.908331 23 P 9.077092 5.891039 2.624416 7.585045 8.834624 24 H 1.087072 5.396136 7.833683 3.755814 3.269347 25 H 5.421265 1.079468 4.349690 3.175231 4.549717 26 H 7.951712 5.774286 1.096177 7.210190 8.430439 27 H 6.572289 4.419903 1.095298 5.682175 6.850937 28 H 7.410291 4.803600 2.143606 6.482145 7.816250 29 H 6.468923 5.578051 2.661388 6.502369 7.561436 30 H 4.348117 3.759894 3.066974 4.264989 5.246635 31 H 4.700296 3.057392 4.237613 4.060472 5.245182 32 H 3.841560 5.266735 9.369995 3.321061 2.042256 33 H 4.353294 4.092149 8.444422 2.629278 2.052026 34 H 7.384676 6.213178 3.892624 7.342808 8.474109 35 H 3.011612 4.336075 5.169354 4.052299 4.678818 36 H 9.471528 5.559305 3.982890 7.476774 8.769365 37 H 8.942223 6.222471 3.854387 7.500547 8.539193 6 7 8 9 10 6 C 0.000000 7 C 4.715643 0.000000 8 C 4.554737 1.548351 0.000000 9 C 3.125203 2.398176 1.536267 0.000000 10 C 2.556104 2.342574 2.360031 1.545593 0.000000 11 N 3.645964 8.070643 8.142603 6.725433 6.052399 12 N 2.684603 7.330741 6.974643 5.448524 5.200203 13 N 1.345750 5.224235 4.653472 3.130422 3.133101 14 N 2.294928 5.414489 5.872816 4.749243 3.657491 15 N 1.379296 3.532638 3.692551 2.536537 1.464206 16 O 5.152599 2.446665 1.417884 2.390242 2.898058 17 O 3.356555 3.651650 2.427993 1.386428 2.503060 18 O 7.879335 4.823766 6.276829 6.828699 6.344384 19 O 6.549237 4.406126 5.516099 5.682541 5.540936 20 O 8.266859 4.620285 5.673697 6.468531 6.585043 21 O 3.637249 1.443231 2.391502 2.352120 1.418500 22 O 6.018333 2.396801 3.808165 4.437220 4.156183 23 P 7.172633 3.917235 5.190837 5.769099 5.606114 24 H 3.213441 7.164419 6.390126 4.900577 5.158038 25 H 3.227151 3.875795 4.772179 4.152145 2.803224 26 H 6.313059 2.160368 2.827829 3.852730 4.295564 27 H 4.921118 2.167124 2.852514 3.109140 3.425562 28 H 5.547535 1.096404 2.178693 3.278447 3.044035 29 H 5.272113 2.216429 1.097915 2.189081 3.332450 30 H 3.105740 2.695608 2.144744 1.106550 2.138150 31 H 2.994493 2.889641 2.753374 2.179548 1.097626 32 H 4.427244 8.967048 8.944695 7.483781 6.915171 33 H 4.003738 8.094367 8.353926 7.025002 6.188860 34 H 6.092569 2.772751 1.953113 3.231132 3.765232 35 H 2.678360 4.284292 3.262349 1.913390 2.669530 36 H 7.363010 4.750745 6.252623 6.645559 5.966726 37 H 7.296931 5.241658 6.254414 6.427249 6.410615 11 12 13 14 15 11 N 0.000000 12 N 2.322435 0.000000 13 N 4.163471 2.410443 0.000000 14 N 3.064203 3.717316 3.588678 0.000000 15 N 4.622510 4.041699 2.459659 2.262109 0.000000 16 O 8.784297 7.517768 5.140561 6.552919 4.336385 17 O 6.872388 5.204681 2.810584 5.399087 3.259254 18 O 9.970942 10.230379 8.860702 7.158841 6.670090 19 O 8.522139 8.605927 7.382974 6.116282 5.617871 20 O 10.797035 10.575241 8.932733 8.197653 7.179919 21 O 6.826778 6.312861 4.415480 4.052787 2.314380 22 O 8.749560 8.528641 6.815112 5.928303 4.785419 23 P 9.553126 9.506476 7.986180 6.867113 6.040959 24 H 4.378517 2.057206 2.059359 5.115841 4.486967 25 H 5.193872 5.512922 4.508639 2.130429 2.144186 26 H 9.467796 8.744271 6.725403 6.926484 5.262863 27 H 7.830132 7.228956 5.442119 5.430140 3.983641 28 H 8.879853 8.204487 6.083394 6.106152 4.300218 29 H 8.799343 7.529098 5.228617 6.666180 4.534820 30 H 6.461684 5.268426 3.166533 4.600986 2.647274 31 H 6.402597 5.494001 3.435081 4.111818 2.097304 32 H 1.007890 2.511170 4.717274 4.069010 5.516065 33 H 1.007523 3.239884 4.773154 2.787819 4.729817 34 H 9.721263 8.472214 6.088952 7.409171 5.221222 35 H 6.027871 4.251755 1.889237 4.888302 2.963610 36 H 9.282147 9.683984 8.434446 6.438800 6.152361 37 H 9.105054 9.205897 8.071514 6.878482 6.455221 16 17 18 19 20 16 O 0.000000 17 O 2.698440 0.000000 18 O 7.183962 8.210773 0.000000 19 O 6.770514 7.004956 2.581722 0.000000 20 O 6.712942 7.742639 2.580304 2.609454 0.000000 21 O 3.122544 3.615732 4.980204 4.495590 5.381639 22 O 4.788786 5.802426 2.472136 2.485904 2.651100 23 P 6.263615 7.124393 1.604814 1.624652 1.473314 24 H 6.781591 4.183613 10.796036 9.110252 10.718737 25 H 5.428340 5.184472 5.376349 4.890175 6.610113 26 H 3.883346 5.018623 4.201991 3.593290 2.921219 27 H 4.207045 4.397398 4.226557 2.758262 3.524271 28 H 2.502474 4.383552 4.801916 4.950568 4.746308 29 H 2.085356 2.855544 6.482967 5.538147 5.430623 30 H 3.323734 2.081477 6.524378 5.012032 6.030922 31 H 2.723620 2.682399 7.024533 6.501016 7.371494 32 H 9.567228 7.503601 10.928995 9.393964 11.688633 33 H 9.023298 7.340664 9.555945 8.253229 10.593775 34 H 0.968921 3.556382 7.216916 6.999552 6.570286 35 H 3.597798 0.987171 8.604078 7.257681 8.286830 36 H 7.128333 8.027087 0.970545 2.747027 3.413500 37 H 7.545730 7.705748 3.056712 0.970598 2.666159 21 22 23 24 25 21 O 0.000000 22 O 2.830826 0.000000 23 P 4.340400 1.605031 0.000000 24 H 6.458152 8.766131 9.848073 0.000000 25 H 2.488329 4.147884 5.237566 6.438447 0.000000 26 H 3.373483 2.075223 2.856228 8.503313 5.436768 27 H 2.666595 2.078910 2.874965 7.213895 4.244948 28 H 2.067550 2.595993 4.129374 8.037409 4.359515 29 H 3.292361 4.052817 5.211428 6.791196 5.639122 30 H 2.651778 4.231433 5.346260 4.849487 4.164839 31 H 2.083571 4.875441 6.410582 5.351935 3.283344 32 H 7.758408 9.694568 10.474370 4.492230 6.197169 33 H 6.786539 8.548912 9.286012 5.272612 4.864630 34 H 3.734887 4.898001 6.299211 7.697714 6.133713 35 H 3.954683 6.283032 7.562369 3.213189 5.059103 36 H 4.628198 2.573954 2.170819 10.386409 4.647676 37 H 5.418063 3.326635 2.158863 9.697282 5.793730 26 27 28 29 30 26 H 0.000000 27 H 1.788140 0.000000 28 H 2.503765 3.061803 0.000000 29 H 2.536278 2.834140 2.814426 0.000000 30 H 3.655522 2.529439 3.744748 2.415721 0.000000 31 H 4.994312 4.390429 3.269540 3.815529 3.051906 32 H 10.334062 8.682419 9.798277 9.561007 7.205048 33 H 9.477174 7.838774 8.852136 9.052773 6.753925 34 H 3.791462 4.516160 2.546594 2.256132 4.044925 35 H 5.705446 4.819830 5.082341 3.724422 2.328934 36 H 4.554795 4.303734 4.762080 6.606615 6.378293 37 H 4.150856 3.431740 5.791607 6.147972 5.672995 31 32 33 34 35 31 H 0.000000 32 H 7.238395 0.000000 33 H 6.556897 1.748782 0.000000 34 H 3.609439 10.515032 9.935521 0.000000 35 H 2.876800 6.604773 6.569109 4.496567 0.000000 36 H 6.614957 10.252933 8.812772 7.267115 8.340068 37 H 7.398013 9.933388 8.842245 7.733965 7.950914 36 37 36 H 0.000000 37 H 3.378954 0.000000 Framework group C1[X(C10H14N5O7P)] Deg. of freedom 105 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.571039 0.499186 -1.090759 2 6 0 1.342874 -1.226725 1.282274 3 6 0 -2.576338 0.769394 -0.389525 4 6 0 3.236643 -1.321524 0.333343 5 6 0 4.506633 -1.627123 -0.200319 6 6 0 2.749615 -0.037414 0.072146 7 6 0 -1.666865 1.545120 0.549204 8 6 0 -0.887830 2.696171 -0.133128 9 6 0 0.464499 2.033105 -0.435886 10 6 0 0.627379 1.166710 0.833637 11 7 0 5.089960 -2.831533 -0.021322 12 7 0 5.160426 -0.688416 -0.913390 13 7 0 3.381151 0.914479 -0.639265 14 7 0 2.342291 -2.053649 1.089779 15 7 0 1.512282 0.010352 0.679750 16 8 0 -0.658481 3.763152 0.772048 17 8 0 1.458332 2.963549 -0.698094 18 8 0 -4.813243 -2.096570 0.876494 19 8 0 -3.317475 -2.133593 -1.227453 20 8 0 -5.412171 -0.580918 -1.124019 21 8 0 -0.669927 0.657725 1.098349 22 8 0 -3.257304 -0.240175 0.382225 23 15 0 -4.316076 -1.195208 -0.354684 24 1 0 5.139235 1.226316 -1.665354 25 1 0 0.438192 -1.447268 1.828317 26 1 0 -3.320918 1.438353 -0.836400 27 1 0 -1.997177 0.287769 -1.184690 28 1 0 -2.265430 1.942770 1.377272 29 1 0 -1.373890 3.049339 -1.052060 30 1 0 0.306629 1.328221 -1.274139 31 1 0 0.987596 1.785683 1.665443 32 1 0 6.001087 -3.002054 -0.417066 33 1 0 4.625051 -3.546968 0.514509 34 1 0 -1.465491 4.296695 0.825663 35 1 0 2.294035 2.450140 -0.809974 36 1 0 -4.076460 -2.461473 1.392202 37 1 0 -3.797809 -2.524798 -1.974647 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3834254 0.1251172 0.1025883 377 basis functions, 724 primitive gaussians, 377 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2210.1151026691 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1531.23388388 A.U. after 16 cycles Convg = 0.5598D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001876264 RMS 0.000386080 Step number 12 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.07D+00 RLast= 5.14D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00150 0.00260 0.00601 0.00973 0.01316 Eigenvalues --- 0.01710 0.02000 0.02109 0.02177 0.02230 Eigenvalues --- 0.02314 0.02348 0.02380 0.02385 0.02444 Eigenvalues --- 0.02681 0.02868 0.02880 0.03007 0.03369 Eigenvalues --- 0.04151 0.04344 0.04712 0.05164 0.05277 Eigenvalues --- 0.05346 0.05436 0.05515 0.05571 0.05712 Eigenvalues --- 0.05875 0.06074 0.06187 0.07236 0.07717 Eigenvalues --- 0.09368 0.10374 0.11579 0.13717 0.13910 Eigenvalues --- 0.14206 0.14376 0.15037 0.15971 0.15997 Eigenvalues --- 0.16000 0.16002 0.16017 0.16024 0.16214 Eigenvalues --- 0.16896 0.17288 0.17615 0.18744 0.20362 Eigenvalues --- 0.21367 0.22036 0.22104 0.23611 0.23846 Eigenvalues --- 0.24329 0.24920 0.25005 0.25010 0.25738 Eigenvalues --- 0.26035 0.27422 0.27971 0.28587 0.33867 Eigenvalues --- 0.34043 0.34191 0.34220 0.34252 0.34308 Eigenvalues --- 0.37944 0.38317 0.39137 0.39865 0.41249 Eigenvalues --- 0.42385 0.43280 0.44087 0.44630 0.47162 Eigenvalues --- 0.49625 0.50408 0.50969 0.51166 0.51592 Eigenvalues --- 0.52329 0.53089 0.54703 0.55487 0.56215 Eigenvalues --- 0.61248 0.63015 0.64838 0.67039 0.70837 Eigenvalues --- 0.77232 0.80878 0.93863 0.99775 1.01734 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.491 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.07115509 RMS(Int)= 0.00113370 Iteration 2 RMS(Cart)= 0.00256542 RMS(Int)= 0.00017876 Iteration 3 RMS(Cart)= 0.00000183 RMS(Int)= 0.00017876 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017876 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52774 0.00016 0.00000 0.00032 0.00034 2.52808 R2 2.52980 -0.00007 0.00000 -0.00027 -0.00025 2.52955 R3 2.05427 0.00030 0.00000 0.00177 0.00177 2.05604 R4 2.47813 0.00015 0.00000 -0.00079 -0.00079 2.47734 R5 2.61991 0.00015 0.00000 0.00134 0.00134 2.62125 R6 2.03990 0.00029 0.00000 0.00175 0.00175 2.04165 R7 2.87220 0.00001 0.00000 0.00314 0.00314 2.87534 R8 2.72445 0.00037 0.00000 -0.00066 -0.00066 2.72378 R9 2.07147 0.00001 0.00000 0.00048 0.00048 2.07195 R10 2.06981 0.00004 0.00000 -0.00017 -0.00017 2.06964 R11 2.66650 0.00004 0.00000 0.00006 0.00004 2.66653 R12 2.64181 -0.00031 0.00000 -0.00060 -0.00062 2.64119 R13 2.61033 0.00066 0.00000 0.00192 0.00192 2.61225 R14 2.55142 0.00018 0.00000 0.00117 0.00117 2.55260 R15 2.54734 0.00002 0.00000 -0.00005 -0.00005 2.54729 R16 2.54310 -0.00028 0.00000 -0.00005 -0.00005 2.54305 R17 2.60649 -0.00000 0.00000 0.00222 0.00223 2.60872 R18 2.92596 -0.00029 0.00000 -0.00772 -0.00774 2.91822 R19 2.72731 -0.00004 0.00000 0.00186 0.00172 2.72903 R20 2.07190 0.00005 0.00000 -0.00054 -0.00054 2.07136 R21 2.90312 0.00044 0.00000 -0.00229 -0.00218 2.90094 R22 2.67941 -0.00041 0.00000 0.00091 0.00091 2.68032 R23 2.07476 0.00024 0.00000 0.00018 0.00018 2.07494 R24 2.92075 -0.00020 0.00000 0.00276 0.00285 2.92360 R25 2.61997 0.00169 0.00000 0.00346 0.00346 2.62343 R26 2.09108 -0.00054 0.00000 -0.00142 -0.00142 2.08966 R27 2.76695 -0.00016 0.00000 0.00034 0.00034 2.76729 R28 2.68058 -0.00082 0.00000 0.00029 0.00023 2.68080 R29 2.07421 0.00017 0.00000 -0.00124 -0.00124 2.07297 R30 1.90464 0.00045 0.00000 0.00139 0.00139 1.90603 R31 1.90394 0.00046 0.00000 0.00141 0.00141 1.90535 R32 1.83100 0.00010 0.00000 0.00021 0.00021 1.83121 R33 1.86548 -0.00039 0.00000 -0.00142 -0.00142 1.86407 R34 3.03266 0.00155 0.00000 -0.00205 -0.00205 3.03061 R35 1.83406 0.00128 0.00000 0.00178 0.00178 1.83584 R36 3.07015 0.00104 0.00000 -0.00347 -0.00347 3.06667 R37 1.83416 0.00127 0.00000 0.00214 0.00214 1.83630 R38 2.78416 0.00049 0.00000 0.00134 0.00134 2.78550 R39 3.03307 0.00188 0.00000 -0.00050 -0.00050 3.03257 A1 2.24253 0.00003 0.00000 0.00059 0.00042 2.24295 A2 2.01934 0.00001 0.00000 -0.00047 -0.00071 2.01863 A3 2.02121 -0.00002 0.00000 0.00040 0.00016 2.02138 A4 1.98859 -0.00013 0.00000 0.00071 0.00070 1.98929 A5 2.19461 0.00008 0.00000 0.00110 0.00110 2.19571 A6 2.09966 0.00006 0.00000 -0.00169 -0.00169 2.09796 A7 1.88537 -0.00009 0.00000 -0.00139 -0.00139 1.88398 A8 1.92492 -0.00019 0.00000 -0.00045 -0.00045 1.92447 A9 1.93521 0.00015 0.00000 0.00316 0.00316 1.93837 A10 1.90153 0.00006 0.00000 -0.00003 -0.00003 1.90150 A11 1.90758 0.00007 0.00000 0.00004 0.00004 1.90762 A12 1.90875 -0.00001 0.00000 -0.00137 -0.00137 1.90738 A13 2.02843 -0.00020 0.00000 -0.00050 -0.00053 2.02790 A14 2.31183 0.00024 0.00000 0.00017 0.00019 2.31202 A15 1.94292 -0.00005 0.00000 0.00033 0.00034 1.94326 A16 2.13165 0.00006 0.00000 -0.00061 -0.00061 2.13104 A17 2.07804 -0.00007 0.00000 0.00046 0.00045 2.07849 A18 2.07349 0.00000 0.00000 0.00015 0.00016 2.07365 A19 2.19567 0.00052 0.00000 0.00079 0.00078 2.19645 A20 1.83592 0.00011 0.00000 -0.00003 -0.00003 1.83589 A21 2.25153 -0.00063 0.00000 -0.00075 -0.00074 2.25079 A22 1.99140 -0.00034 0.00000 -0.00215 -0.00183 1.98957 A23 1.91190 0.00025 0.00000 0.00719 0.00747 1.91937 A24 1.90170 0.00010 0.00000 -0.00518 -0.00534 1.89636 A25 1.85170 0.00012 0.00000 -0.00222 -0.00292 1.84877 A26 1.91547 0.00011 0.00000 0.00929 0.00938 1.92485 A27 1.88888 -0.00025 0.00000 -0.00714 -0.00694 1.88193 A28 1.78123 -0.00017 0.00000 -0.00054 -0.00113 1.78010 A29 1.93850 -0.00010 0.00000 0.00036 0.00045 1.93895 A30 1.96625 0.00022 0.00000 -0.00125 -0.00102 1.96524 A31 1.88411 0.00020 0.00000 -0.00095 -0.00079 1.88333 A32 1.94292 -0.00005 0.00000 0.00217 0.00237 1.94529 A33 1.94322 -0.00010 0.00000 0.00020 0.00007 1.94329 A34 1.74450 -0.00025 0.00000 0.00306 0.00256 1.74706 A35 1.95910 0.00063 0.00000 0.00883 0.00910 1.96820 A36 1.87407 -0.00002 0.00000 0.00042 0.00044 1.87451 A37 2.04429 -0.00056 0.00000 -0.01009 -0.00985 2.03443 A38 1.85478 0.00040 0.00000 0.00824 0.00823 1.86301 A39 1.96763 -0.00017 0.00000 -0.00851 -0.00861 1.95903 A40 2.00431 -0.00110 0.00000 -0.00733 -0.00713 1.99718 A41 1.83179 0.00039 0.00000 0.01192 0.01128 1.84307 A42 1.91871 0.00014 0.00000 -0.00015 -0.00006 1.91865 A43 1.86393 0.00033 0.00000 0.00746 0.00780 1.87173 A44 1.90357 0.00043 0.00000 -0.00232 -0.00245 1.90112 A45 1.94020 -0.00020 0.00000 -0.00942 -0.00930 1.93090 A46 2.08224 0.00000 0.00000 0.00025 0.00025 2.08248 A47 2.09970 -0.00003 0.00000 -0.00080 -0.00080 2.09890 A48 2.10113 0.00003 0.00000 0.00047 0.00046 2.10159 A49 2.06543 0.00002 0.00000 -0.00060 -0.00056 2.06486 A50 1.95624 -0.00029 0.00000 -0.00063 -0.00058 1.95566 A51 1.81276 -0.00006 0.00000 -0.00025 -0.00026 1.81250 A52 1.84436 0.00013 0.00000 -0.00072 -0.00072 1.84364 A53 2.19588 0.00119 0.00000 -0.00167 -0.00167 2.19422 A54 2.23420 -0.00129 0.00000 0.00196 0.00196 2.23616 A55 1.89123 -0.00033 0.00000 -0.00104 -0.00104 1.89019 A56 1.85380 0.00034 0.00000 -0.00581 -0.00581 1.84799 A57 1.96453 0.00003 0.00000 0.00122 0.00122 1.96575 A58 1.92002 0.00013 0.00000 0.00025 0.00025 1.92028 A59 1.91784 -0.00010 0.00000 0.00579 0.00407 1.92191 A60 2.07428 0.00019 0.00000 0.00369 0.00369 2.07797 A61 1.85265 0.00017 0.00000 0.00142 0.00142 1.85408 A62 1.98702 0.00012 0.00000 0.00078 0.00078 1.98780 A63 1.75822 -0.00018 0.00000 -0.00211 -0.00210 1.75612 A64 2.00159 -0.00009 0.00000 -0.00193 -0.00193 1.99966 A65 1.75673 -0.00004 0.00000 0.00113 0.00113 1.75786 A66 2.07421 0.00002 0.00000 0.00083 0.00083 2.07504 D1 0.00812 -0.00042 0.00000 -0.01947 -0.01947 -0.01135 D2 3.13359 0.00054 0.00000 0.02100 0.02099 -3.12861 D3 -0.00467 0.00038 0.00000 0.01610 0.01610 0.01143 D4 -3.13012 -0.00058 0.00000 -0.02440 -0.02441 3.12866 D5 0.01543 -0.00009 0.00000 -0.00426 -0.00426 0.01116 D6 3.12940 0.00010 0.00000 0.00064 0.00064 3.13005 D7 -0.02157 0.00009 0.00000 0.00252 0.00253 -0.01905 D8 -3.03046 0.00004 0.00000 0.00553 0.00553 -3.02493 D9 -3.13720 -0.00009 0.00000 -0.00213 -0.00212 -3.13933 D10 0.13709 -0.00014 0.00000 0.00088 0.00088 0.13797 D11 -3.11682 0.00018 0.00000 0.01923 0.01899 -3.09783 D12 1.09374 0.00006 0.00000 0.01838 0.01864 1.11238 D13 -0.96958 0.00016 0.00000 0.02588 0.02586 -0.94372 D14 -1.04037 0.00009 0.00000 0.01810 0.01787 -1.02250 D15 -3.11300 -0.00002 0.00000 0.01726 0.01752 -3.09548 D16 1.10687 0.00007 0.00000 0.02476 0.02473 1.13160 D17 1.07653 0.00005 0.00000 0.01817 0.01794 1.09447 D18 -0.99610 -0.00006 0.00000 0.01733 0.01759 -0.97852 D19 -3.05942 0.00003 0.00000 0.02483 0.02481 -3.03461 D20 3.11800 -0.00030 0.00000 -0.01844 -0.01844 3.09956 D21 1.02676 -0.00006 0.00000 -0.01708 -0.01708 1.00967 D22 -1.05801 -0.00012 0.00000 -0.01543 -0.01543 -1.07343 D23 -3.14110 0.00006 0.00000 0.00260 0.00259 -3.13851 D24 -0.00056 0.00012 0.00000 0.00465 0.00464 0.00408 D25 0.00249 -0.00005 0.00000 -0.00235 -0.00235 0.00014 D26 -3.14016 -0.00000 0.00000 -0.00030 -0.00029 -3.14045 D27 0.00411 -0.00014 0.00000 -0.00774 -0.00774 -0.00363 D28 3.13396 -0.00010 0.00000 -0.00697 -0.00696 3.12700 D29 -3.13907 -0.00005 0.00000 -0.00383 -0.00383 3.14029 D30 -0.00921 -0.00001 0.00000 -0.00305 -0.00305 -0.01226 D31 3.13624 0.00017 0.00000 0.00922 0.00922 -3.13773 D32 -0.00343 0.00006 0.00000 0.00446 0.00446 0.00103 D33 -3.13536 0.00008 0.00000 0.00474 0.00474 -3.13062 D34 -0.01032 -0.00000 0.00000 -0.00061 -0.00061 -0.01093 D35 0.00728 0.00003 0.00000 0.00269 0.00269 0.00997 D36 3.13232 -0.00005 0.00000 -0.00266 -0.00266 3.12966 D37 -0.00483 0.00013 0.00000 0.00727 0.00727 0.00244 D38 3.13575 0.00018 0.00000 0.00925 0.00925 -3.13819 D39 -0.00175 -0.00008 0.00000 -0.00165 -0.00164 -0.00339 D40 -3.12876 -0.00015 0.00000 -0.00262 -0.00262 -3.13137 D41 0.01737 -0.00004 0.00000 0.00041 0.00041 0.01778 D42 3.02236 0.00026 0.00000 -0.00307 -0.00307 3.01929 D43 -3.13648 0.00002 0.00000 0.00123 0.00123 -3.13525 D44 -0.13149 0.00032 0.00000 -0.00224 -0.00225 -0.13374 D45 -1.68242 0.00003 0.00000 0.04817 0.04812 -1.63430 D46 2.59649 -0.00007 0.00000 0.04939 0.04943 2.64592 D47 0.40283 -0.00003 0.00000 0.04981 0.04977 0.45259 D48 0.42411 0.00023 0.00000 0.05433 0.05433 0.47845 D49 -1.58016 0.00013 0.00000 0.05555 0.05564 -1.52452 D50 2.50936 0.00017 0.00000 0.05597 0.05598 2.56534 D51 2.46103 0.00005 0.00000 0.04940 0.04927 2.51030 D52 0.45675 -0.00005 0.00000 0.05062 0.05058 0.50733 D53 -1.73691 -0.00000 0.00000 0.05105 0.05091 -1.68599 D54 2.17211 -0.00052 0.00000 -0.08469 -0.08470 2.08741 D55 0.01491 -0.00033 0.00000 -0.08490 -0.08502 -0.07011 D56 -2.03979 -0.00040 0.00000 -0.09100 -0.09096 -2.13075 D57 -0.65859 0.00004 0.00000 -0.00708 -0.00687 -0.66546 D58 -2.83831 0.00055 0.00000 -0.00138 -0.00129 -2.83960 D59 1.27296 0.00037 0.00000 0.00326 0.00328 1.27624 D60 1.38525 -0.00007 0.00000 -0.00732 -0.00722 1.37803 D61 -0.79447 0.00044 0.00000 -0.00162 -0.00164 -0.79611 D62 -2.96639 0.00026 0.00000 0.00303 0.00294 -2.96345 D63 -2.76019 -0.00009 0.00000 -0.00634 -0.00616 -2.76635 D64 1.34327 0.00041 0.00000 -0.00064 -0.00058 1.34269 D65 -0.82865 0.00023 0.00000 0.00401 0.00400 -0.82465 D66 -1.40369 0.00013 0.00000 0.02693 0.02665 -1.37704 D67 2.94031 0.00027 0.00000 0.02790 0.02818 2.96849 D68 0.80276 0.00026 0.00000 0.02571 0.02571 0.82847 D69 2.73502 0.00004 0.00000 -0.03037 -0.03048 2.70454 D70 0.69386 -0.00003 0.00000 -0.04340 -0.04359 0.65028 D71 -1.39408 -0.00009 0.00000 -0.03898 -0.03899 -1.43307 D72 -1.42838 0.00035 0.00000 -0.02251 -0.02255 -1.45093 D73 2.81366 0.00028 0.00000 -0.03553 -0.03566 2.77799 D74 0.72571 0.00022 0.00000 -0.03112 -0.03107 0.69465 D75 0.78836 0.00004 0.00000 -0.03450 -0.03449 0.75387 D76 -1.25279 -0.00004 0.00000 -0.04752 -0.04760 -1.30039 D77 2.94245 -0.00010 0.00000 -0.04311 -0.04300 2.89945 D78 3.06733 0.00024 0.00000 0.07318 0.07302 3.14035 D79 1.06373 0.00048 0.00000 0.06943 0.06963 1.13337 D80 -1.09670 0.00055 0.00000 0.07401 0.07397 -1.02274 D81 -2.52051 0.00014 0.00000 -0.02837 -0.02814 -2.54865 D82 0.78348 -0.00009 0.00000 -0.02439 -0.02416 0.75932 D83 -0.49776 0.00022 0.00000 -0.01281 -0.01305 -0.51081 D84 2.80624 -0.00001 0.00000 -0.00883 -0.00907 2.79717 D85 1.60053 0.00042 0.00000 -0.02102 -0.02102 1.57951 D86 -1.37866 0.00019 0.00000 -0.01705 -0.01704 -1.39570 D87 -0.45082 0.00014 0.00000 0.08089 0.08107 -0.36975 D88 -2.58586 0.00104 0.00000 0.07934 0.07932 -2.50655 D89 1.62271 0.00043 0.00000 0.08286 0.08276 1.70547 D90 0.96509 0.00007 0.00000 0.01285 0.01285 0.97795 D91 -3.09963 0.00017 0.00000 0.01200 0.01200 -3.08763 D92 -0.85921 0.00014 0.00000 0.01199 0.01199 -0.84723 D93 1.69937 0.00047 0.00000 0.03068 0.03068 1.73006 D94 -0.51033 0.00023 0.00000 0.02990 0.02990 -0.48043 D95 -2.75842 0.00030 0.00000 0.02920 0.02920 -2.72922 D96 -3.12194 -0.00006 0.00000 0.00536 0.00536 -3.11658 D97 1.26077 -0.00017 0.00000 0.00412 0.00412 1.26489 D98 -0.93946 -0.00003 0.00000 0.00519 0.00519 -0.93427 Item Value Threshold Converged? Maximum Force 0.001876 0.002500 YES RMS Force 0.000386 0.001667 YES Maximum Displacement 0.258256 0.010000 NO RMS Displacement 0.071922 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.362891 0.000000 3 C 7.057837 4.643289 0.000000 4 C 2.668956 2.120612 6.110494 0.000000 5 C 2.305871 3.517067 7.351278 1.411069 0.000000 6 C 2.226061 2.204942 5.301338 1.397655 2.384409 7 C 6.500834 4.147215 1.521562 5.658342 6.948860 8 C 5.943251 4.726123 2.571153 5.764189 6.896589 9 C 4.410819 3.791453 3.257636 4.410507 5.444367 10 C 4.440990 2.537763 3.422355 3.641043 4.892683 11 N 3.537034 4.279666 8.348451 2.416905 1.350775 12 N 1.337803 4.437417 7.752299 2.378567 1.347968 13 N 1.338581 3.526623 5.848922 2.442825 2.814001 14 N 4.030701 1.310953 5.776600 1.382345 2.556568 15 N 3.568350 1.387105 4.218154 2.206841 3.525060 16 O 6.464275 5.393814 3.750613 6.427752 7.542170 17 O 3.989725 4.636647 4.576880 4.753484 5.533901 18 O 9.837440 6.205756 3.847677 8.031275 9.295460 19 O 8.143494 5.291330 3.116801 6.630077 7.714266 20 O 9.865474 7.137875 3.228356 8.664100 9.840334 21 O 5.685617 2.775471 2.429353 4.454332 5.812705 22 O 7.900170 4.749793 1.441364 6.499988 7.805998 23 P 8.934607 5.836749 2.626735 7.467406 8.686648 24 H 1.088011 5.397586 7.694990 3.756652 3.269744 25 H 5.422355 1.080396 4.323901 3.176729 4.551319 26 H 7.798680 5.711591 1.096429 7.088861 8.282910 27 H 6.385390 4.314706 1.095207 5.514859 6.660308 28 H 7.422710 4.818003 2.140913 6.492916 7.824402 29 H 6.430411 5.577590 2.665958 6.481936 7.531053 30 H 4.274638 3.769836 3.019605 4.234035 5.198984 31 H 4.712454 3.046686 4.244857 4.060188 5.249973 32 H 3.842974 5.267597 9.233592 3.322046 2.043563 33 H 4.353823 4.090892 8.325313 2.628798 2.052746 34 H 7.408562 6.194056 3.909520 7.342020 8.481073 35 H 3.014884 4.356607 5.114352 4.068236 4.690272 36 H 9.404206 5.545771 3.977242 7.425729 8.700433 37 H 8.726619 6.134287 3.847481 7.318111 8.309245 6 7 8 9 10 6 C 0.000000 7 C 4.690714 0.000000 8 C 4.541935 1.544256 0.000000 9 C 3.112100 2.392999 1.535113 0.000000 10 C 2.558538 2.346764 2.362844 1.547103 0.000000 11 N 3.645748 8.038435 8.126397 6.714218 6.053863 12 N 2.684346 7.295040 6.955208 5.429431 5.202856 13 N 1.345726 5.194642 4.636404 3.107791 3.135894 14 N 2.295757 5.397354 5.865740 4.748988 3.657404 15 N 1.380474 3.516824 3.684931 2.532178 1.464386 16 O 5.164673 2.443982 1.418364 2.388986 2.895289 17 O 3.356506 3.652443 2.435867 1.388258 2.498356 18 O 7.813726 4.818089 6.266908 6.816267 6.342517 19 O 6.416854 4.419939 5.534105 5.675660 5.521945 20 O 8.141547 4.617888 5.662729 6.431095 6.562904 21 O 3.643739 1.444142 2.386255 2.363570 1.418620 22 O 5.941787 2.396674 3.803011 4.419146 4.146583 23 P 7.067804 3.918492 5.188009 5.747671 5.591364 24 H 3.213938 7.127145 6.367803 4.873634 5.162147 25 H 3.228600 3.877282 4.773377 4.161242 2.801002 26 H 6.196296 2.161694 2.816520 3.802469 4.266268 27 H 4.760051 2.170782 2.860062 3.064780 3.366881 28 H 5.562896 1.096116 2.181719 3.291904 3.079294 29 H 5.249430 2.212143 1.098012 2.189834 3.337091 30 H 3.061251 2.692829 2.143527 1.105800 2.145221 31 H 3.000895 2.926634 2.777905 2.180342 1.096969 32 H 4.427890 8.933263 8.927894 7.471550 6.917796 33 H 4.002996 8.065044 8.339397 7.016928 6.188821 34 H 6.098512 2.757344 1.952924 3.231767 3.755778 35 H 2.694924 4.284363 3.265373 1.910444 2.688038 36 H 7.317744 4.741697 6.242567 6.640942 5.967741 37 H 7.138009 5.244270 6.257253 6.400849 6.377953 11 12 13 14 15 11 N 0.000000 12 N 2.323058 0.000000 13 N 4.164017 2.410730 0.000000 14 N 3.064751 3.718609 3.589755 0.000000 15 N 4.623247 4.042643 2.460270 2.262881 0.000000 16 O 8.796004 7.539291 5.162704 6.550973 4.336426 17 O 6.874279 5.205648 2.809513 5.400555 3.258261 18 O 9.866360 10.122182 8.782557 7.108616 6.634414 19 O 8.314934 8.404665 7.240202 5.991821 5.535682 20 O 10.611960 10.381089 8.786334 8.097372 7.103290 21 O 6.835161 6.318154 4.418247 4.064178 2.321306 22 O 8.643941 8.418661 6.729529 5.865618 4.735706 23 P 9.397124 9.346923 7.867401 6.779085 5.976362 24 H 4.379598 2.057674 2.060109 5.117700 4.488316 25 H 5.195377 5.514652 4.509726 2.131445 2.144572 26 H 9.318453 8.581912 6.590901 6.836203 5.184164 27 H 7.639369 7.028316 5.271957 5.295601 3.862398 28 H 8.885625 8.213812 6.098741 6.116280 4.317650 29 H 8.770704 7.490429 5.194144 6.658465 4.525574 30 H 6.421625 5.202322 3.092716 4.597915 2.635835 31 H 6.405110 5.505257 3.449241 4.102834 2.095195 32 H 1.008628 2.512467 4.718699 4.070325 5.517724 33 H 1.008270 3.240832 4.773372 2.786978 4.729602 34 H 9.724829 8.490552 6.109394 7.395346 5.212364 35 H 6.040255 4.258211 1.897693 4.907685 2.983495 36 H 9.208762 9.607633 8.379717 6.406191 6.129082 37 H 8.859758 8.960668 7.894171 6.738857 6.356906 16 17 18 19 20 16 O 0.000000 17 O 2.708467 0.000000 18 O 7.176181 8.201124 0.000000 19 O 6.787928 6.998846 2.580762 0.000000 20 O 6.722482 7.710449 2.580617 2.606850 0.000000 21 O 3.084978 3.616602 5.001804 4.533476 5.400773 22 O 4.790963 5.789455 2.468942 2.485446 2.652117 23 P 6.269796 7.106955 1.603729 1.622814 1.474022 24 H 6.813426 4.183337 10.687023 8.922026 10.521500 25 H 5.411447 5.184429 5.388068 4.864725 6.598018 26 H 3.906012 4.979952 4.196816 3.588399 2.916450 27 H 4.217418 4.360747 4.230955 2.772636 3.537639 28 H 2.521474 4.408270 4.770099 4.942973 4.726851 29 H 2.085901 2.865703 6.471797 5.573918 5.416340 30 H 3.322205 2.076611 6.513857 5.007317 5.976653 31 H 2.746369 2.664365 7.053441 6.499616 7.390081 32 H 9.583068 7.506510 10.814596 9.173312 11.486630 33 H 9.029164 7.342026 9.460907 8.057550 10.425214 34 H 0.969033 3.576407 7.193311 7.019759 6.585635 35 H 3.624945 0.986421 8.581054 7.209847 8.215411 36 H 7.111630 8.023771 0.971485 2.753337 3.414975 37 H 7.552355 7.678740 3.070619 0.971728 2.656513 21 22 23 24 25 21 O 0.000000 22 O 2.849820 0.000000 23 P 4.365283 1.604768 0.000000 24 H 6.459699 8.656922 9.690523 0.000000 25 H 2.500884 4.141765 5.228571 6.440427 0.000000 26 H 3.379840 2.075090 2.852194 8.335226 5.413964 27 H 2.671763 2.078568 2.885014 7.017666 4.188387 28 H 2.063063 2.579248 4.109711 8.049248 4.372825 29 H 3.301255 4.048556 5.211736 6.741849 5.649589 30 H 2.695363 4.210095 5.318909 4.759683 4.195556 31 H 2.076666 4.900967 6.428659 5.373361 3.265486 32 H 7.767174 9.582193 10.306247 4.493936 6.199453 33 H 6.795240 8.451590 9.142042 5.273942 4.864908 34 H 3.682784 4.892148 6.302695 7.731698 6.101514 35 H 3.973962 6.253096 7.515270 3.209474 5.079752 36 H 4.647027 2.566450 2.171325 10.309013 4.664073 37 H 5.448793 3.322350 2.158171 9.460860 5.767073 26 27 28 29 30 26 H 0.000000 27 H 1.787402 0.000000 28 H 2.509807 3.060612 0.000000 29 H 2.517537 2.872708 2.798043 0.000000 30 H 3.577632 2.474385 3.748872 2.415621 0.000000 31 H 5.011606 4.358143 3.356629 3.837060 3.053018 32 H 10.174059 8.483766 9.804442 9.529140 7.159147 33 H 9.341417 7.661600 8.856300 9.029738 6.726262 34 H 3.832421 4.543211 2.533498 2.263665 4.045951 35 H 5.630442 4.735303 5.117539 3.712838 2.291056 36 H 4.547088 4.304334 4.724481 6.598995 6.384108 37 H 4.128894 3.432628 5.775429 6.166705 5.643627 31 32 33 34 35 31 H 0.000000 32 H 7.243668 0.000000 33 H 6.554101 1.750303 0.000000 34 H 3.627856 10.524003 9.931138 0.000000 35 H 2.893322 6.615801 6.583172 4.527277 0.000000 36 H 6.638475 10.172773 8.746502 7.229402 8.332218 37 H 7.384115 9.668847 8.614408 7.747626 7.874324 36 37 36 H 0.000000 37 H 3.403508 0.000000 Framework group C1[X(C10H14N5O7P)] Deg. of freedom 105 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.498509 0.435584 -1.164683 2 6 0 1.327057 -1.157795 1.372611 3 6 0 -2.512945 0.742335 -0.417368 4 6 0 3.187682 -1.313264 0.367176 5 6 0 4.431858 -1.658620 -0.201921 6 6 0 2.708339 -0.033912 0.072336 7 6 0 -1.671309 1.581497 0.532688 8 6 0 -0.893900 2.722859 -0.158440 9 6 0 0.464894 2.063109 -0.432263 10 6 0 0.625347 1.226351 0.859099 11 7 0 5.004207 -2.865075 0.001734 12 7 0 5.072570 -0.757480 -0.972928 13 7 0 3.327741 0.882486 -0.694171 14 7 0 2.310831 -2.003312 1.183168 15 7 0 1.490948 0.053723 0.717305 16 8 0 -0.680957 3.807019 0.730946 17 8 0 1.465839 2.986440 -0.702130 18 8 0 -4.791001 -2.073684 0.880754 19 8 0 -3.204228 -2.207169 -1.150174 20 8 0 -5.305176 -0.665468 -1.219754 21 8 0 -0.675220 0.753661 1.171467 22 8 0 -3.222697 -0.237676 0.365807 23 15 0 -4.242758 -1.233851 -0.370667 24 1 0 5.046433 1.124770 -1.803876 25 1 0 0.437706 -1.343568 1.957246 26 1 0 -3.240138 1.374894 -0.940069 27 1 0 -1.883585 0.230741 -1.153341 28 1 0 -2.323802 1.985624 1.315251 29 1 0 -1.372851 3.056935 -1.088295 30 1 0 0.322915 1.345313 -1.261362 31 1 0 1.011759 1.858061 1.668400 32 1 0 5.899565 -3.064093 -0.417857 33 1 0 4.548988 -3.551756 0.582986 34 1 0 -1.500088 4.321968 0.784586 35 1 0 2.284372 2.458956 -0.859582 36 1 0 -4.077380 -2.399173 1.453977 37 1 0 -3.642276 -2.617150 -1.914559 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3724755 0.1284115 0.1046368 377 basis functions, 724 primitive gaussians, 377 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2214.4942658466 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1531.23417161 A.U. after 12 cycles Convg = 0.6361D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002182584 RMS 0.000379817 Step number 13 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.06D+00 RLast= 3.32D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00172 0.00249 0.00425 0.00943 0.01310 Eigenvalues --- 0.01695 0.01966 0.02111 0.02176 0.02230 Eigenvalues --- 0.02313 0.02345 0.02380 0.02418 0.02449 Eigenvalues --- 0.02860 0.02879 0.03001 0.03367 0.03703 Eigenvalues --- 0.04125 0.04291 0.04687 0.05200 0.05257 Eigenvalues --- 0.05419 0.05425 0.05516 0.05586 0.05713 Eigenvalues --- 0.05879 0.06079 0.06212 0.07278 0.07689 Eigenvalues --- 0.09451 0.10449 0.11579 0.13650 0.13893 Eigenvalues --- 0.14190 0.14385 0.14975 0.15985 0.15997 Eigenvalues --- 0.15999 0.16001 0.16004 0.16018 0.16206 Eigenvalues --- 0.16894 0.17335 0.17758 0.18762 0.20389 Eigenvalues --- 0.21359 0.22022 0.22097 0.23550 0.23867 Eigenvalues --- 0.24370 0.24983 0.25003 0.25019 0.25935 Eigenvalues --- 0.26217 0.27419 0.27995 0.28717 0.33864 Eigenvalues --- 0.34043 0.34181 0.34205 0.34222 0.34299 Eigenvalues --- 0.37446 0.38330 0.39239 0.39844 0.41305 Eigenvalues --- 0.42018 0.43282 0.44097 0.44723 0.47103 Eigenvalues --- 0.49512 0.50284 0.50969 0.51158 0.51464 Eigenvalues --- 0.52192 0.53090 0.54507 0.55452 0.56393 Eigenvalues --- 0.61248 0.63015 0.64950 0.65965 0.69540 Eigenvalues --- 0.77241 0.81527 0.93848 0.99737 1.01842 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.074 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.15079 -0.10635 -0.04445 Cosine: 0.649 > 0.500 Length: 1.522 GDIIS step was calculated using 3 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.04576112 RMS(Int)= 0.00062360 Iteration 2 RMS(Cart)= 0.00124699 RMS(Int)= 0.00016160 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00016160 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52808 -0.00000 0.00006 0.00015 0.00022 2.52830 R2 2.52955 0.00007 -0.00006 0.00005 0.00001 2.52956 R3 2.05604 -0.00031 0.00034 0.00031 0.00065 2.05670 R4 2.47734 0.00033 -0.00020 0.00017 -0.00003 2.47731 R5 2.62125 -0.00049 0.00028 -0.00037 -0.00008 2.62117 R6 2.04165 -0.00029 0.00034 0.00020 0.00055 2.04220 R7 2.87534 -0.00018 0.00069 0.00065 0.00133 2.87667 R8 2.72378 0.00033 -0.00018 0.00039 0.00021 2.72399 R9 2.07195 -0.00011 0.00010 -0.00007 0.00003 2.07198 R10 2.06964 -0.00002 -0.00005 -0.00010 -0.00015 2.06950 R11 2.66653 -0.00001 -0.00001 0.00006 0.00004 2.66657 R12 2.64119 -0.00001 -0.00007 -0.00044 -0.00053 2.64065 R13 2.61225 -0.00013 0.00033 0.00104 0.00137 2.61362 R14 2.55260 -0.00039 0.00024 0.00012 0.00036 2.55295 R15 2.54729 -0.00006 -0.00002 -0.00015 -0.00016 2.54713 R16 2.54305 0.00009 0.00002 0.00011 0.00013 2.54318 R17 2.60872 -0.00039 0.00048 0.00055 0.00103 2.60975 R18 2.91822 0.00058 -0.00167 -0.00023 -0.00188 2.91635 R19 2.72903 -0.00036 0.00047 -0.00134 -0.00096 2.72808 R20 2.07136 0.00007 -0.00013 0.00005 -0.00008 2.07128 R21 2.90094 0.00005 -0.00070 0.00074 0.00013 2.90107 R22 2.68032 -0.00061 0.00030 -0.00153 -0.00123 2.67909 R23 2.07494 0.00026 -0.00002 0.00096 0.00094 2.07588 R24 2.92360 -0.00091 0.00054 -0.00035 0.00024 2.92384 R25 2.62343 0.00064 0.00040 0.00386 0.00427 2.62770 R26 2.08966 -0.00052 -0.00018 -0.00250 -0.00268 2.08698 R27 2.76729 0.00046 0.00009 0.00123 0.00132 2.76860 R28 2.68080 -0.00083 0.00025 -0.00281 -0.00264 2.67816 R29 2.07297 0.00029 -0.00032 0.00044 0.00012 2.07309 R30 1.90603 -0.00024 0.00026 0.00042 0.00068 1.90671 R31 1.90535 -0.00022 0.00026 0.00045 0.00071 1.90607 R32 1.83121 0.00011 0.00003 0.00034 0.00037 1.83158 R33 1.86407 -0.00014 -0.00025 -0.00132 -0.00157 1.86249 R34 3.03061 0.00218 -0.00057 0.00189 0.00132 3.03192 R35 1.83584 0.00036 0.00027 0.00159 0.00187 1.83771 R36 3.06667 0.00208 -0.00084 0.00111 0.00027 3.06694 R37 1.83630 0.00014 0.00035 0.00154 0.00189 1.83819 R38 2.78550 -0.00026 0.00026 0.00043 0.00069 2.78619 R39 3.03257 0.00216 -0.00027 0.00285 0.00258 3.03515 A1 2.24295 0.00004 0.00011 0.00041 0.00034 2.24329 A2 2.01863 0.00003 -0.00015 0.00014 -0.00027 2.01836 A3 2.02138 -0.00005 0.00002 0.00030 0.00007 2.02145 A4 1.98929 -0.00003 0.00017 -0.00010 0.00007 1.98937 A5 2.19571 -0.00012 0.00021 -0.00003 0.00018 2.19589 A6 2.09796 0.00015 -0.00038 0.00013 -0.00025 2.09771 A7 1.88398 -0.00007 -0.00030 -0.00092 -0.00122 1.88276 A8 1.92447 -0.00015 0.00005 -0.00152 -0.00147 1.92300 A9 1.93837 0.00012 0.00061 0.00239 0.00300 1.94137 A10 1.90150 0.00009 0.00001 0.00038 0.00039 1.90189 A11 1.90762 -0.00004 -0.00010 -0.00034 -0.00044 1.90719 A12 1.90738 0.00005 -0.00028 -0.00002 -0.00030 1.90708 A13 2.02790 0.00006 -0.00004 -0.00043 -0.00049 2.02741 A14 2.31202 -0.00000 -0.00007 0.00060 0.00054 2.31256 A15 1.94326 -0.00005 0.00011 -0.00018 -0.00007 1.94318 A16 2.13104 0.00014 -0.00015 0.00037 0.00022 2.13127 A17 2.07849 -0.00008 0.00010 -0.00008 0.00002 2.07851 A18 2.07365 -0.00006 0.00005 -0.00029 -0.00024 2.07341 A19 2.19645 0.00004 0.00003 0.00111 0.00113 2.19759 A20 1.83589 0.00004 -0.00006 0.00007 0.00002 1.83590 A21 2.25079 -0.00008 0.00003 -0.00115 -0.00112 2.24967 A22 1.98957 0.00007 -0.00031 0.00024 0.00020 1.98977 A23 1.91937 -0.00005 0.00150 0.00389 0.00563 1.92500 A24 1.89636 0.00010 -0.00116 -0.00179 -0.00309 1.89327 A25 1.84877 0.00014 -0.00083 0.00195 0.00052 1.84929 A26 1.92485 -0.00017 0.00209 0.00091 0.00307 1.92792 A27 1.88193 -0.00011 -0.00132 -0.00544 -0.00660 1.87533 A28 1.78010 -0.00068 -0.00038 -0.00162 -0.00252 1.77759 A29 1.93895 0.00017 -0.00007 0.00317 0.00318 1.94213 A30 1.96524 0.00035 -0.00004 -0.00128 -0.00113 1.96411 A31 1.88333 0.00018 -0.00037 0.00080 0.00058 1.88391 A32 1.94529 0.00012 0.00067 -0.00140 -0.00056 1.94473 A33 1.94329 -0.00017 0.00014 0.00027 0.00031 1.94360 A34 1.74706 0.00024 0.00016 0.00586 0.00551 1.75258 A35 1.96820 -0.00007 0.00182 0.00268 0.00477 1.97298 A36 1.87451 0.00004 0.00012 0.00141 0.00153 1.87604 A37 2.03443 -0.00056 -0.00152 -0.01347 -0.01476 2.01968 A38 1.86301 0.00001 0.00142 0.00664 0.00805 1.87106 A39 1.95903 0.00035 -0.00169 -0.00142 -0.00321 1.95581 A40 1.99718 -0.00082 -0.00106 -0.00993 -0.01082 1.98635 A41 1.84307 0.00028 0.00196 0.00918 0.01054 1.85362 A42 1.91865 -0.00014 0.00015 -0.00257 -0.00233 1.91631 A43 1.87173 0.00000 0.00156 0.00444 0.00636 1.87809 A44 1.90112 0.00060 -0.00066 0.00131 0.00049 1.90162 A45 1.93090 0.00008 -0.00194 -0.00207 -0.00390 1.92700 A46 2.08248 -0.00003 0.00005 -0.00017 -0.00012 2.08236 A47 2.09890 0.00005 -0.00016 0.00003 -0.00014 2.09877 A48 2.10159 -0.00002 0.00009 0.00006 0.00014 2.10173 A49 2.06486 0.00007 -0.00015 0.00013 0.00003 2.06489 A50 1.95566 -0.00012 -0.00005 -0.00098 -0.00099 1.95467 A51 1.81250 -0.00011 -0.00007 0.00003 -0.00006 1.81244 A52 1.84364 0.00015 -0.00016 0.00024 0.00006 1.84370 A53 2.19422 0.00097 -0.00084 0.00590 0.00503 2.19924 A54 2.23616 -0.00109 0.00078 -0.00430 -0.00356 2.23260 A55 1.89019 -0.00026 -0.00003 -0.00271 -0.00274 1.88745 A56 1.84799 -0.00019 -0.00159 -0.00417 -0.00576 1.84224 A57 1.96575 0.00001 0.00030 -0.00024 0.00006 1.96581 A58 1.92028 0.00004 0.00002 0.00021 0.00023 1.92051 A59 1.92191 -0.00008 0.00100 0.00138 0.00086 1.92277 A60 2.07797 -0.00038 0.00074 0.00052 0.00126 2.07922 A61 1.85408 0.00006 0.00026 0.00101 0.00127 1.85535 A62 1.98780 0.00008 0.00014 0.00048 0.00062 1.98842 A63 1.75612 0.00001 -0.00040 -0.00101 -0.00142 1.75470 A64 1.99966 0.00000 -0.00042 -0.00039 -0.00081 1.99884 A65 1.75786 0.00007 0.00027 0.00072 0.00100 1.75886 A66 2.07504 -0.00020 0.00018 -0.00069 -0.00051 2.07452 D1 -0.01135 0.00059 -0.00275 0.01754 0.01478 0.00344 D2 -3.12861 -0.00078 0.00246 -0.02673 -0.02427 3.13031 D3 0.01143 -0.00056 0.00209 -0.01818 -0.01609 -0.00466 D4 3.12866 0.00081 -0.00313 0.02615 0.02302 -3.13150 D5 0.01116 0.00013 -0.00009 0.00421 0.00411 0.01528 D6 3.13005 0.00011 -0.00008 0.00437 0.00427 3.13432 D7 -0.01905 -0.00003 -0.00038 0.00024 -0.00013 -0.01918 D8 -3.02493 -0.00013 0.00136 -0.01285 -0.01154 -3.03647 D9 -3.13933 0.00000 -0.00040 0.00010 -0.00029 -3.13961 D10 0.13797 -0.00010 0.00134 -0.01299 -0.01169 0.12628 D11 -3.09783 0.00011 0.00217 0.02191 0.02388 -3.07395 D12 1.11238 -0.00008 0.00237 0.01650 0.01908 1.13146 D13 -0.94372 0.00002 0.00379 0.02190 0.02566 -0.91806 D14 -1.02250 0.00009 0.00203 0.02095 0.02278 -0.99972 D15 -3.09548 -0.00010 0.00223 0.01554 0.01798 -3.07750 D16 1.13160 -0.00000 0.00365 0.02094 0.02457 1.15617 D17 1.09447 0.00013 0.00212 0.02148 0.02340 1.11787 D18 -0.97852 -0.00006 0.00232 0.01607 0.01861 -0.95991 D19 -3.03461 0.00004 0.00374 0.02147 0.02519 -3.00942 D20 3.09956 -0.00024 -0.00350 -0.01615 -0.01965 3.07992 D21 1.00967 -0.00008 -0.00339 -0.01401 -0.01740 0.99227 D22 -1.07343 -0.00016 -0.00300 -0.01401 -0.01701 -1.09044 D23 -3.13851 0.00000 0.00033 0.00142 0.00175 -3.13677 D24 0.00408 -0.00010 0.00063 -0.00173 -0.00110 0.00298 D25 0.00014 -0.00005 -0.00040 -0.00380 -0.00419 -0.00406 D26 -3.14045 -0.00015 -0.00010 -0.00695 -0.00704 3.13569 D27 -0.00363 0.00010 -0.00128 0.00010 -0.00120 -0.00483 D28 3.12700 0.00014 -0.00135 0.00333 0.00199 3.12899 D29 3.14029 0.00014 -0.00071 0.00423 0.00350 -3.13939 D30 -0.01226 0.00018 -0.00077 0.00746 0.00669 -0.00558 D31 -3.13773 -0.00014 0.00124 -0.00216 -0.00092 -3.13865 D32 0.00103 -0.00019 0.00054 -0.00719 -0.00665 -0.00562 D33 -3.13062 0.00002 0.00084 0.00262 0.00346 -3.12716 D34 -0.01093 -0.00003 -0.00011 -0.00179 -0.00191 -0.01283 D35 0.00997 0.00011 0.00054 0.00576 0.00630 0.01627 D36 3.12966 0.00006 -0.00042 0.00135 0.00094 3.13060 D37 0.00244 -0.00021 0.00114 -0.00591 -0.00477 -0.00233 D38 -3.13819 -0.00030 0.00143 -0.00896 -0.00752 3.13748 D39 -0.00339 0.00019 0.00005 0.00867 0.00872 0.00533 D40 -3.13137 0.00014 0.00013 0.00463 0.00476 -3.12662 D41 0.01778 -0.00009 0.00066 -0.00455 -0.00389 0.01389 D42 3.01929 0.00023 -0.00128 0.01004 0.00871 3.02800 D43 -3.13525 -0.00005 0.00060 -0.00116 -0.00056 -3.13580 D44 -0.13374 0.00027 -0.00134 0.01343 0.01205 -0.12169 D45 -1.63430 0.00001 0.01168 0.01037 0.02201 -1.61229 D46 2.64592 0.00009 0.01233 0.00899 0.02135 2.66727 D47 0.45259 -0.00009 0.01223 0.00712 0.01930 0.47190 D48 0.47845 0.00009 0.01279 0.01672 0.02952 0.50797 D49 -1.52452 0.00017 0.01344 0.01534 0.02887 -1.49565 D50 2.56534 -0.00001 0.01334 0.01347 0.02682 2.59216 D51 2.51030 -0.00004 0.01183 0.01185 0.02357 2.53387 D52 0.50733 0.00003 0.01248 0.01047 0.02292 0.53025 D53 -1.68599 -0.00015 0.01238 0.00860 0.02087 -1.66513 D54 2.08741 -0.00013 -0.01817 -0.03712 -0.05529 2.03213 D55 -0.07011 -0.00027 -0.01816 -0.04091 -0.05916 -0.12927 D56 -2.13075 -0.00010 -0.01950 -0.04028 -0.05974 -2.19049 D57 -0.66546 -0.00002 -0.00332 0.01095 0.00780 -0.65766 D58 -2.83960 0.00053 -0.00253 0.02201 0.01957 -2.82004 D59 1.27624 0.00010 -0.00166 0.02103 0.01937 1.29561 D60 1.37803 -0.00008 -0.00373 0.01408 0.01043 1.38846 D61 -0.79611 0.00047 -0.00294 0.02514 0.02219 -0.77392 D62 -2.96345 0.00004 -0.00207 0.02416 0.02200 -2.94145 D63 -2.76635 -0.00009 -0.00337 0.01407 0.01085 -2.75550 D64 1.34269 0.00046 -0.00258 0.02513 0.02261 1.36531 D65 -0.82465 0.00003 -0.00172 0.02415 0.02242 -0.80223 D66 -1.37704 -0.00014 0.00427 0.03339 0.03742 -1.33962 D67 2.96849 0.00048 0.00495 0.03331 0.03851 3.00700 D68 0.82847 0.00032 0.00427 0.03435 0.03862 0.86708 D69 2.70454 -0.00003 -0.00488 -0.02753 -0.03253 2.67201 D70 0.65028 0.00023 -0.00750 -0.03354 -0.04123 0.60905 D71 -1.43307 0.00005 -0.00641 -0.03501 -0.04142 -1.47448 D72 -1.45093 -0.00024 -0.00331 -0.02715 -0.03051 -1.48145 D73 2.77799 0.00003 -0.00593 -0.03316 -0.03922 2.73878 D74 0.69465 -0.00015 -0.00484 -0.03462 -0.03940 0.65524 D75 0.75387 -0.00017 -0.00551 -0.03345 -0.03897 0.71489 D76 -1.30039 0.00010 -0.00813 -0.03946 -0.04768 -1.34807 D77 2.89945 -0.00009 -0.00704 -0.04093 -0.04786 2.85158 D78 3.14035 -0.00020 0.01461 0.02957 0.04403 -3.09881 D79 1.13337 -0.00008 0.01409 0.02923 0.04352 1.17688 D80 -1.02274 0.00006 0.01487 0.03233 0.04715 -0.97558 D81 -2.54865 0.00019 -0.00829 0.02668 0.01862 -2.53003 D82 0.75932 -0.00008 -0.00605 0.01000 0.00417 0.76349 D83 -0.51081 0.00006 -0.00543 0.03529 0.02962 -0.48118 D84 2.79717 -0.00021 -0.00320 0.01861 0.01518 2.81234 D85 1.57951 0.00049 -0.00721 0.03609 0.02889 1.60840 D86 -1.39570 0.00022 -0.00498 0.01941 0.01444 -1.38126 D87 -0.36975 0.00008 0.01618 0.04727 0.06357 -0.30618 D88 -2.50655 0.00089 0.01558 0.05156 0.06709 -2.43946 D89 1.70547 0.00012 0.01651 0.04848 0.06488 1.77035 D90 0.97795 0.00010 0.00283 0.00532 0.00815 0.98609 D91 -3.08763 0.00020 0.00259 0.00592 0.00851 -3.07912 D92 -0.84723 0.00000 0.00260 0.00462 0.00723 -0.84000 D93 1.73006 0.00025 0.00657 0.01336 0.01993 1.74998 D94 -0.48043 0.00010 0.00647 0.01222 0.01869 -0.46174 D95 -2.72922 0.00030 0.00630 0.01279 0.01909 -2.71012 D96 -3.11658 -0.00012 0.00145 -0.00305 -0.00160 -3.11818 D97 1.26489 -0.00020 0.00120 -0.00402 -0.00282 1.26207 D98 -0.93427 -0.00014 0.00142 -0.00367 -0.00225 -0.93652 Item Value Threshold Converged? Maximum Force 0.002183 0.002500 YES RMS Force 0.000380 0.001667 YES Maximum Displacement 0.170731 0.010000 NO RMS Displacement 0.046007 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.362991 0.000000 3 C 6.980140 4.561526 0.000000 4 C 2.668990 2.121127 6.017797 0.000000 5 C 2.305918 3.517658 7.253592 1.411089 0.000000 6 C 2.225381 2.205395 5.226544 1.397374 2.383823 7 C 6.475082 4.123526 1.522268 5.630129 6.918577 8 C 5.925910 4.715521 2.571072 5.747833 6.877455 9 C 4.392270 3.781995 3.240961 4.394438 5.426041 10 C 4.436950 2.541610 3.398821 3.641549 4.892056 11 N 3.537163 4.280795 8.241948 2.417237 1.350965 12 N 1.337921 4.437752 7.662267 2.378523 1.347882 13 N 1.338586 3.526880 5.785849 2.443340 2.814457 14 N 4.031330 1.310936 5.678334 1.383068 2.557550 15 N 3.568023 1.387063 4.154367 2.207064 3.525203 16 O 6.473996 5.410570 3.756844 6.443719 7.557215 17 O 3.983796 4.631831 4.570234 4.747909 5.527988 18 O 9.805504 6.167450 3.848534 7.987290 9.246524 19 O 8.079100 5.200559 3.118678 6.528655 7.604471 20 O 9.779496 7.059894 3.231614 8.565045 9.728396 21 O 5.689286 2.781434 2.434303 4.461445 5.819940 22 O 7.851432 4.693128 1.441474 6.437777 7.739757 23 P 8.873108 5.767758 2.628993 7.387035 8.598386 24 H 1.088356 5.398093 7.633648 3.757039 3.269978 25 H 5.422620 1.080685 4.251936 3.177620 4.552366 26 H 7.696420 5.626834 1.096447 6.980611 8.163621 27 H 6.279074 4.186791 1.095130 5.375928 6.518115 28 H 7.419632 4.819205 2.139215 6.490853 7.820343 29 H 6.397307 5.552725 2.669180 6.447215 7.491261 30 H 4.221425 3.749659 3.008835 4.191097 5.148716 31 H 4.697481 3.062037 4.249508 4.061838 5.247400 32 H 3.843079 5.268974 9.127179 3.322590 2.043957 33 H 4.354287 4.092184 8.216204 2.629275 2.053151 34 H 7.419346 6.190226 3.908783 7.345374 8.486914 35 H 3.011203 4.363087 5.088332 4.071278 4.690565 36 H 9.390675 5.520155 3.974478 7.400842 8.673821 37 H 8.640770 6.034976 3.841481 7.198495 8.176257 6 7 8 9 10 6 C 0.000000 7 C 4.667878 0.000000 8 C 4.529512 1.543264 0.000000 9 C 3.097841 2.389836 1.535179 0.000000 10 C 2.557437 2.345909 2.368441 1.547230 0.000000 11 N 3.645505 8.005973 8.105707 6.695534 6.054576 12 N 2.683608 7.266259 6.936124 5.410559 5.200287 13 N 1.345794 5.174313 4.624052 3.092782 3.131151 14 N 2.296061 5.367822 5.849699 4.734634 3.660298 15 N 1.381019 3.498076 3.677506 2.524009 1.465083 16 O 5.178637 2.445275 1.417714 2.389031 2.908633 17 O 3.351339 3.650765 2.441608 1.390517 2.488921 18 O 7.786363 4.816510 6.263749 6.821290 6.346501 19 O 6.354377 4.431817 5.552277 5.692794 5.521514 20 O 8.068717 4.613491 5.652171 6.417430 6.549563 21 O 3.649390 1.443636 2.385520 2.371981 1.417223 22 O 5.896298 2.396276 3.801329 4.416401 4.140552 23 P 7.012508 3.919698 5.187924 5.747691 5.586443 24 H 3.213825 7.107772 6.355276 4.860243 5.157100 25 H 3.229294 3.857844 4.766197 4.155936 2.806222 26 H 6.106708 2.161265 2.805464 3.769818 4.239868 27 H 4.648992 2.173493 2.873270 3.050511 3.325201 28 H 5.563926 1.096072 2.183044 3.296998 3.096863 29 H 5.223400 2.210843 1.098510 2.189870 3.340046 30 H 3.021533 2.701066 2.143705 1.104384 2.150436 31 H 2.994496 2.953692 2.805214 2.178792 1.097032 32 H 4.427702 8.900789 8.906688 7.452519 6.918010 33 H 4.003094 8.032581 8.319404 6.999426 6.190938 34 H 6.104036 2.739630 1.950658 3.233288 3.756490 35 H 2.698920 4.280475 3.265819 1.907833 2.690706 36 H 7.305295 4.738969 6.241234 6.651235 5.974847 37 H 7.059715 5.248193 6.264545 6.405980 6.368747 11 12 13 14 15 11 N 0.000000 12 N 2.322981 0.000000 13 N 4.164650 2.411041 0.000000 14 N 3.066166 3.719407 3.590540 0.000000 15 N 4.623817 4.042550 2.460166 2.262885 0.000000 16 O 8.812791 7.551544 5.171606 6.568659 4.350292 17 O 6.868508 5.199795 2.803576 5.395220 3.253545 18 O 9.806263 10.080434 8.762953 7.054082 6.614989 19 O 8.180538 8.314924 7.199609 5.867485 5.488285 20 O 10.482553 10.277418 8.723433 7.991144 7.049262 21 O 6.843546 6.324070 4.421579 4.070752 2.326180 22 O 8.568670 8.359607 6.693322 5.794546 4.698554 23 P 9.293113 9.269315 7.824465 6.686441 5.934287 24 H 4.379759 2.057888 2.060439 5.118705 4.488527 25 H 5.197125 5.515329 4.510010 2.131776 2.144623 26 H 9.189018 8.466650 6.507939 6.728422 5.113900 27 H 7.484406 6.901752 5.184586 5.145646 3.763788 28 H 8.880379 8.209650 6.099025 6.113494 4.321608 29 H 8.726493 7.452206 5.170930 6.623339 4.508359 30 H 6.370933 5.148932 3.049531 4.562984 2.617585 31 H 6.407260 5.495115 3.430002 4.116116 2.096206 32 H 1.008987 2.512398 4.719295 4.072066 5.518430 33 H 1.008649 3.241087 4.774310 2.788373 4.730419 34 H 9.729925 8.499647 6.118570 7.393960 5.211941 35 H 6.040733 4.255880 1.896935 4.912657 2.990339 36 H 9.173940 9.587530 8.374261 6.369803 6.120113 37 H 8.698941 8.846921 7.836508 6.600221 6.298822 16 17 18 19 20 16 O 0.000000 17 O 2.705347 0.000000 18 O 7.170852 8.208369 0.000000 19 O 6.804042 7.024480 2.582660 0.000000 20 O 6.715657 7.706226 2.582030 2.606596 0.000000 21 O 3.069433 3.611275 5.023827 4.570557 5.416801 22 O 4.791080 5.790408 2.469073 2.487631 2.653219 23 P 6.270507 7.113534 1.604425 1.622956 1.474387 24 H 6.819818 4.179243 10.668228 8.883235 10.453946 25 H 5.427640 5.180095 5.351305 4.777422 6.530908 26 H 3.912646 4.960901 4.196070 3.577087 2.911502 27 H 4.229857 4.360136 4.234730 2.780248 3.554458 28 H 2.533159 4.414376 4.747206 4.937169 4.706040 29 H 2.085934 2.881498 6.463728 5.593979 5.400071 30 H 3.319752 2.075263 6.539102 5.042931 5.970679 31 H 2.789294 2.635479 7.077047 6.509494 7.403447 32 H 9.599329 7.500769 10.754783 9.040584 11.354232 33 H 9.047668 7.336653 9.394990 7.909040 10.290825 34 H 0.969230 3.588869 7.157529 7.019583 6.564873 35 H 3.633121 0.985590 8.583424 7.215436 8.190136 36 H 7.105565 8.033917 0.972473 2.759391 3.416954 37 H 7.559150 7.694145 3.082205 0.972726 2.652438 21 22 23 24 25 21 O 0.000000 22 O 2.865923 0.000000 23 P 4.388648 1.606133 0.000000 24 H 6.464473 8.621576 9.647063 0.000000 25 H 2.505610 4.088555 5.164787 6.441091 0.000000 26 H 3.382249 2.075482 2.847435 8.248073 5.345018 27 H 2.672854 2.078290 2.894468 6.937343 4.073717 28 H 2.057763 2.564374 4.092765 8.048651 4.375504 29 H 3.306528 4.044627 5.208577 6.718260 5.630168 30 H 2.735114 4.222647 5.333695 4.717738 4.188461 31 H 2.072760 4.919064 6.445115 5.349158 3.287154 32 H 7.775827 9.507418 10.201959 4.493807 6.201487 33 H 6.804223 8.372326 9.030930 5.274469 4.866872 34 H 3.644953 4.870266 6.283152 7.745144 6.092667 35 H 3.980595 6.244636 7.506821 3.204061 5.086951 36 H 4.668281 2.563331 2.172723 10.306687 4.635702 37 H 5.480850 3.322039 2.159165 9.402206 5.676606 26 27 28 29 30 26 H 0.000000 27 H 1.787163 0.000000 28 H 2.516108 3.059805 0.000000 29 H 2.500827 2.902660 2.791192 0.000000 30 H 3.536574 2.468608 3.758692 2.408970 0.000000 31 H 5.021188 4.335971 3.414557 3.861191 3.050779 32 H 10.041780 8.331105 9.798941 9.483901 7.106769 33 H 9.211868 7.500730 8.851352 8.985657 6.679485 34 H 3.842766 4.556787 2.512189 2.273407 4.045510 35 H 5.585849 4.703940 5.127835 3.709838 2.267691 36 H 4.543913 4.301787 4.699887 6.594326 6.419009 37 H 4.105562 3.434008 5.763127 6.174244 5.663467 31 32 33 34 35 31 H 0.000000 32 H 7.243060 0.000000 33 H 6.561355 1.751014 0.000000 34 H 3.661539 10.530706 9.934411 0.000000 35 H 2.878638 6.615090 6.585197 4.544692 0.000000 36 H 6.659849 10.139457 8.705942 7.189516 8.342945 37 H 7.385833 9.507492 8.440209 7.741096 7.865659 36 37 36 H 0.000000 37 H 3.421337 0.000000 Framework group C1[X(C10H14N5O7P)] Deg. of freedom 105 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.477225 0.406720 -1.161174 2 6 0 1.288005 -1.139929 1.382925 3 6 0 -2.458511 0.717722 -0.439235 4 6 0 3.144017 -1.323463 0.372622 5 6 0 4.380467 -1.687784 -0.201515 6 6 0 2.686973 -0.034694 0.084808 7 6 0 -1.663121 1.604202 0.508819 8 6 0 -0.885109 2.736359 -0.194446 9 6 0 0.482350 2.079736 -0.430404 10 6 0 0.628612 1.261432 0.874551 11 7 0 4.931546 -2.905789 -0.006878 12 7 0 5.034132 -0.794833 -0.971026 13 7 0 3.320260 0.875450 -0.677916 14 7 0 2.253615 -2.003813 1.183291 15 7 0 1.473702 0.072732 0.735691 16 8 0 -0.694478 3.843640 0.670136 17 8 0 1.492774 3.001556 -0.681059 18 8 0 -4.794434 -2.035279 0.893307 19 8 0 -3.151064 -2.253274 -1.087083 20 8 0 -5.238422 -0.703279 -1.273610 21 8 0 -0.675447 0.822957 1.214681 22 8 0 -3.199873 -0.228122 0.356761 23 15 0 -4.204862 -1.246333 -0.373243 24 1 0 5.046834 1.097223 -1.780263 25 1 0 0.397215 -1.311684 1.970185 26 1 0 -3.163159 1.323192 -1.021536 27 1 0 -1.797455 0.174940 -1.123122 28 1 0 -2.350081 2.018067 1.255931 29 1 0 -1.351552 3.043093 -1.140527 30 1 0 0.365365 1.357379 -1.257554 31 1 0 1.037322 1.898419 1.668707 32 1 0 5.823957 -3.117116 -0.427590 33 1 0 4.465898 -3.587465 0.572658 34 1 0 -1.529886 4.332150 0.723583 35 1 0 2.301944 2.466150 -0.854182 36 1 0 -4.099428 -2.337132 1.502861 37 1 0 -3.564736 -2.675849 -1.859418 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3672593 0.1306216 0.1056972 377 basis functions, 724 primitive gaussians, 377 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2217.5191123242 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1531.23435381 A.U. after 12 cycles Convg = 0.4401D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001815660 RMS 0.000341366 Step number 14 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.07D+00 RLast= 2.63D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00141 0.00272 0.00339 0.00924 0.01306 Eigenvalues --- 0.01743 0.01951 0.02111 0.02185 0.02229 Eigenvalues --- 0.02317 0.02342 0.02381 0.02416 0.02550 Eigenvalues --- 0.02859 0.02880 0.03006 0.03385 0.04099 Eigenvalues --- 0.04246 0.04547 0.04717 0.05216 0.05265 Eigenvalues --- 0.05406 0.05498 0.05516 0.05581 0.05715 Eigenvalues --- 0.05879 0.06076 0.06189 0.07298 0.07684 Eigenvalues --- 0.09532 0.10398 0.11577 0.13726 0.13906 Eigenvalues --- 0.14174 0.14396 0.14921 0.15978 0.15997 Eigenvalues --- 0.16000 0.16002 0.16017 0.16035 0.16225 Eigenvalues --- 0.16883 0.17350 0.17891 0.18739 0.20526 Eigenvalues --- 0.21364 0.22009 0.22097 0.23479 0.23855 Eigenvalues --- 0.24353 0.25002 0.25007 0.25042 0.25983 Eigenvalues --- 0.26270 0.27430 0.28020 0.28994 0.33832 Eigenvalues --- 0.34042 0.34145 0.34197 0.34221 0.34293 Eigenvalues --- 0.36707 0.38359 0.39275 0.39831 0.41274 Eigenvalues --- 0.42018 0.43283 0.44102 0.44846 0.47600 Eigenvalues --- 0.49171 0.50280 0.50968 0.51152 0.51567 Eigenvalues --- 0.52145 0.53090 0.54393 0.55484 0.56839 Eigenvalues --- 0.61248 0.63145 0.64649 0.65113 0.72011 Eigenvalues --- 0.77242 0.82655 0.93908 0.99716 1.02224 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.238 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.05732 -0.05732 Cosine: 0.987 > 0.500 Length: 1.013 GDIIS step was calculated using 2 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.05913600 RMS(Int)= 0.00044454 Iteration 2 RMS(Cart)= 0.00138678 RMS(Int)= 0.00008772 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00008772 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52830 -0.00019 0.00001 -0.00023 -0.00021 2.52809 R2 2.52956 0.00012 0.00000 0.00006 0.00007 2.52964 R3 2.05670 -0.00054 0.00004 -0.00038 -0.00034 2.05636 R4 2.47731 0.00034 -0.00000 0.00054 0.00054 2.47785 R5 2.62117 -0.00071 -0.00000 -0.00113 -0.00113 2.62004 R6 2.04220 -0.00050 0.00003 -0.00047 -0.00044 2.04176 R7 2.87667 -0.00025 0.00008 0.00013 0.00021 2.87688 R8 2.72399 0.00021 0.00001 0.00114 0.00116 2.72515 R9 2.07198 -0.00008 0.00000 -0.00015 -0.00015 2.07184 R10 2.06950 -0.00001 -0.00001 -0.00020 -0.00021 2.06929 R11 2.66657 -0.00000 0.00000 -0.00004 -0.00005 2.66652 R12 2.64065 0.00030 -0.00003 0.00015 0.00010 2.64076 R13 2.61362 -0.00082 0.00008 -0.00006 0.00001 2.61363 R14 2.55295 -0.00056 0.00002 -0.00038 -0.00036 2.55259 R15 2.54713 -0.00004 -0.00001 -0.00009 -0.00010 2.54703 R16 2.54318 0.00026 0.00001 0.00065 0.00066 2.54384 R17 2.60975 -0.00028 0.00006 0.00001 0.00007 2.60982 R18 2.91635 0.00074 -0.00011 0.00052 0.00042 2.91677 R19 2.72808 -0.00029 -0.00005 -0.00154 -0.00165 2.72643 R20 2.07128 0.00006 -0.00000 0.00006 0.00005 2.07133 R21 2.90107 -0.00011 0.00001 0.00081 0.00087 2.90194 R22 2.67909 -0.00057 -0.00007 -0.00197 -0.00204 2.67705 R23 2.07588 0.00009 0.00005 0.00076 0.00081 2.07670 R24 2.92384 -0.00040 0.00001 -0.00020 -0.00016 2.92369 R25 2.62770 -0.00016 0.00024 0.00170 0.00194 2.62964 R26 2.08698 -0.00007 -0.00015 -0.00181 -0.00196 2.08502 R27 2.76860 0.00127 0.00008 0.00371 0.00378 2.77239 R28 2.67816 -0.00053 -0.00015 -0.00283 -0.00303 2.67513 R29 2.07309 0.00006 0.00001 0.00018 0.00019 2.07328 R30 1.90671 -0.00056 0.00004 -0.00010 -0.00007 1.90664 R31 1.90607 -0.00056 0.00004 -0.00008 -0.00004 1.90603 R32 1.83158 0.00010 0.00002 0.00043 0.00046 1.83203 R33 1.86249 0.00038 -0.00009 -0.00002 -0.00011 1.86239 R34 3.03192 0.00156 0.00008 0.00325 0.00333 3.03525 R35 1.83771 -0.00056 0.00011 0.00096 0.00107 1.83877 R36 3.06694 0.00182 0.00002 0.00298 0.00300 3.06994 R37 1.83819 -0.00083 0.00011 0.00068 0.00079 1.83897 R38 2.78619 -0.00072 0.00004 -0.00010 -0.00006 2.78613 R39 3.03515 0.00139 0.00015 0.00394 0.00409 3.03924 A1 2.24329 0.00001 0.00002 0.00025 0.00019 2.24348 A2 2.01836 0.00005 -0.00002 0.00022 0.00008 2.01844 A3 2.02145 -0.00004 0.00000 -0.00013 -0.00025 2.02120 A4 1.98937 0.00019 0.00000 0.00017 0.00018 1.98955 A5 2.19589 -0.00025 0.00001 -0.00075 -0.00075 2.19514 A6 2.09771 0.00006 -0.00001 0.00054 0.00052 2.09823 A7 1.88276 -0.00006 -0.00007 -0.00136 -0.00143 1.88133 A8 1.92300 0.00009 -0.00008 0.00076 0.00067 1.92368 A9 1.94137 -0.00006 0.00017 0.00098 0.00115 1.94251 A10 1.90189 0.00005 0.00002 0.00117 0.00120 1.90309 A11 1.90719 -0.00007 -0.00003 -0.00220 -0.00223 1.90496 A12 1.90708 0.00004 -0.00002 0.00062 0.00060 1.90767 A13 2.02741 0.00027 -0.00003 0.00040 0.00036 2.02777 A14 2.31256 -0.00027 0.00003 -0.00042 -0.00038 2.31218 A15 1.94318 0.00001 -0.00000 0.00001 0.00000 1.94319 A16 2.13127 0.00008 0.00001 0.00047 0.00049 2.13175 A17 2.07851 -0.00002 0.00000 -0.00019 -0.00019 2.07832 A18 2.07341 -0.00006 -0.00001 -0.00028 -0.00030 2.07311 A19 2.19759 -0.00052 0.00006 -0.00044 -0.00039 2.19720 A20 1.83590 -0.00000 0.00000 -0.00018 -0.00017 1.83574 A21 2.24967 0.00052 -0.00006 0.00059 0.00052 2.25018 A22 1.98977 0.00026 0.00001 0.00164 0.00181 1.99157 A23 1.92500 -0.00013 0.00032 0.00323 0.00367 1.92867 A24 1.89327 0.00001 -0.00018 -0.00144 -0.00169 1.89158 A25 1.84929 -0.00006 0.00003 -0.00219 -0.00248 1.84681 A26 1.92792 -0.00016 0.00018 0.00155 0.00176 1.92968 A27 1.87533 0.00007 -0.00038 -0.00303 -0.00332 1.87202 A28 1.77759 -0.00050 -0.00014 -0.00466 -0.00506 1.77253 A29 1.94213 0.00013 0.00018 0.00123 0.00145 1.94357 A30 1.96411 0.00015 -0.00006 0.00010 0.00014 1.96425 A31 1.88391 0.00013 0.00003 0.00067 0.00076 1.88467 A32 1.94473 0.00012 -0.00003 0.00042 0.00048 1.94521 A33 1.94360 -0.00005 0.00002 0.00176 0.00172 1.94533 A34 1.75258 0.00037 0.00032 0.00384 0.00388 1.75646 A35 1.97298 -0.00056 0.00027 0.00086 0.00125 1.97422 A36 1.87604 -0.00004 0.00009 0.00204 0.00215 1.87819 A37 2.01968 0.00000 -0.00085 -0.01025 -0.01096 2.00871 A38 1.87106 -0.00028 0.00046 0.00435 0.00480 1.87586 A39 1.95581 0.00048 -0.00018 0.00026 0.00003 1.95584 A40 1.98635 0.00057 -0.00062 -0.00559 -0.00610 1.98025 A41 1.85362 -0.00006 0.00060 0.00607 0.00634 1.85996 A42 1.91631 -0.00042 -0.00013 -0.00296 -0.00304 1.91327 A43 1.87809 -0.00061 0.00036 0.00212 0.00265 1.88075 A44 1.90162 0.00026 0.00003 0.00137 0.00132 1.90293 A45 1.92700 0.00025 -0.00022 -0.00080 -0.00095 1.92605 A46 2.08236 -0.00003 -0.00001 -0.00028 -0.00029 2.08207 A47 2.09877 0.00008 -0.00001 0.00031 0.00030 2.09906 A48 2.10173 -0.00005 0.00001 -0.00020 -0.00020 2.10154 A49 2.06489 0.00003 0.00000 0.00009 0.00012 2.06501 A50 1.95467 0.00024 -0.00006 -0.00008 -0.00011 1.95455 A51 1.81244 -0.00012 -0.00000 -0.00027 -0.00027 1.81217 A52 1.84370 -0.00008 0.00000 0.00024 0.00022 1.84393 A53 2.19924 -0.00020 0.00029 0.00462 0.00487 2.20412 A54 2.23260 0.00030 -0.00020 -0.00322 -0.00347 2.22913 A55 1.88745 0.00009 -0.00016 -0.00095 -0.00111 1.88634 A56 1.84224 0.00030 -0.00033 -0.00550 -0.00583 1.83641 A57 1.96581 -0.00005 0.00000 -0.00098 -0.00098 1.96483 A58 1.92051 -0.00010 0.00001 -0.00098 -0.00097 1.91954 A59 1.92277 0.00023 0.00005 0.00192 0.00112 1.92389 A60 2.07922 -0.00069 0.00007 -0.00231 -0.00224 2.07699 A61 1.85535 -0.00009 0.00007 0.00027 0.00034 1.85569 A62 1.98842 0.00006 0.00004 0.00104 0.00107 1.98949 A63 1.75470 0.00008 -0.00008 -0.00103 -0.00111 1.75359 A64 1.99884 0.00009 -0.00005 0.00003 -0.00002 1.99883 A65 1.75886 -0.00001 0.00006 0.00016 0.00022 1.75907 A66 2.07452 -0.00014 -0.00003 -0.00059 -0.00062 2.07390 D1 0.00344 -0.00028 0.00085 -0.01045 -0.00960 -0.00616 D2 3.13031 0.00061 -0.00139 0.01920 0.01781 -3.13507 D3 -0.00466 0.00037 -0.00092 0.01244 0.01151 0.00686 D4 -3.13150 -0.00051 0.00132 -0.01726 -0.01594 3.13574 D5 0.01528 -0.00016 0.00024 -0.00021 0.00002 0.01530 D6 3.13432 -0.00010 0.00024 -0.00233 -0.00210 3.13222 D7 -0.01918 0.00011 -0.00001 -0.00146 -0.00146 -0.02064 D8 -3.03647 -0.00010 -0.00066 -0.01439 -0.01510 -3.05156 D9 -3.13961 0.00006 -0.00002 0.00055 0.00055 -3.13906 D10 0.12628 -0.00015 -0.00067 -0.01238 -0.01308 0.11320 D11 -3.07395 -0.00012 0.00137 -0.01457 -0.01331 -3.08726 D12 1.13146 -0.00013 0.00109 -0.01518 -0.01397 1.11749 D13 -0.91806 -0.00014 0.00147 -0.01250 -0.01104 -0.92910 D14 -0.99972 -0.00004 0.00131 -0.01353 -0.01233 -1.01206 D15 -3.07750 -0.00005 0.00103 -0.01414 -0.01299 -3.09049 D16 1.15617 -0.00007 0.00141 -0.01146 -0.01007 1.14611 D17 1.11787 0.00003 0.00134 -0.01159 -0.01035 1.10752 D18 -0.95991 0.00002 0.00107 -0.01220 -0.01101 -0.97092 D19 -3.00942 0.00001 0.00144 -0.00952 -0.00809 -3.01751 D20 3.07992 -0.00005 -0.00113 -0.01655 -0.01768 3.06224 D21 0.99227 -0.00015 -0.00100 -0.01734 -0.01833 0.97394 D22 -1.09044 -0.00019 -0.00097 -0.01748 -0.01845 -1.10890 D23 -3.13677 -0.00001 0.00010 0.00103 0.00113 -3.13563 D24 0.00298 0.00005 -0.00006 0.00315 0.00308 0.00606 D25 -0.00406 0.00003 -0.00024 -0.00121 -0.00145 -0.00550 D26 3.13569 0.00009 -0.00040 0.00090 0.00050 3.13620 D27 -0.00483 0.00008 -0.00007 -0.00046 -0.00053 -0.00536 D28 3.12899 -0.00005 0.00011 -0.00450 -0.00438 3.12461 D29 -3.13939 0.00005 0.00020 0.00132 0.00151 -3.13788 D30 -0.00558 -0.00009 0.00038 -0.00272 -0.00233 -0.00791 D31 -3.13865 0.00011 -0.00005 0.00400 0.00394 -3.13471 D32 -0.00562 0.00015 -0.00038 0.00183 0.00146 -0.00416 D33 -3.12716 0.00005 0.00020 0.00525 0.00545 -3.12171 D34 -0.01283 -0.00004 -0.00011 -0.00159 -0.00169 -0.01453 D35 0.01627 -0.00001 0.00036 0.00314 0.00350 0.01977 D36 3.13060 -0.00010 0.00005 -0.00369 -0.00364 3.12696 D37 -0.00233 0.00004 -0.00027 0.00156 0.00129 -0.00105 D38 3.13748 0.00010 -0.00043 0.00360 0.00317 3.14065 D39 0.00533 -0.00026 0.00050 -0.00650 -0.00599 -0.00066 D40 -3.12662 -0.00009 0.00027 -0.00149 -0.00122 -3.12783 D41 0.01389 -0.00001 -0.00022 0.00242 0.00219 0.01608 D42 3.02800 0.00015 0.00050 0.01643 0.01689 3.04489 D43 -3.13580 -0.00015 -0.00003 -0.00179 -0.00182 -3.13762 D44 -0.12169 0.00001 0.00069 0.01223 0.01288 -0.10881 D45 -1.61229 0.00009 0.00126 0.02761 0.02884 -1.58346 D46 2.66727 0.00015 0.00122 0.02879 0.03003 2.69730 D47 0.47190 0.00000 0.00111 0.02538 0.02647 0.49837 D48 0.50797 0.00005 0.00169 0.03113 0.03280 0.54077 D49 -1.49565 0.00010 0.00165 0.03231 0.03399 -1.46166 D50 2.59216 -0.00004 0.00154 0.02890 0.03044 2.62259 D51 2.53387 0.00001 0.00135 0.02712 0.02839 2.56226 D52 0.53025 0.00007 0.00131 0.02829 0.02959 0.55983 D53 -1.66513 -0.00007 0.00120 0.02489 0.02603 -1.63910 D54 2.03213 -0.00004 -0.00317 -0.05098 -0.05416 1.97797 D55 -0.12927 -0.00024 -0.00339 -0.05350 -0.05695 -0.18622 D56 -2.19049 -0.00006 -0.00342 -0.05269 -0.05611 -2.24660 D57 -0.65766 0.00000 0.00045 -0.00046 0.00009 -0.65758 D58 -2.82004 0.00004 0.00112 0.00896 0.01013 -2.80990 D59 1.29561 -0.00016 0.00111 0.00656 0.00769 1.30331 D60 1.38846 -0.00004 0.00060 -0.00101 -0.00037 1.38809 D61 -0.77392 0.00000 0.00127 0.00841 0.00968 -0.76424 D62 -2.94145 -0.00020 0.00126 0.00602 0.00724 -2.93422 D63 -2.75550 0.00006 0.00062 0.00191 0.00260 -2.75290 D64 1.36531 0.00010 0.00130 0.01132 0.01265 1.37796 D65 -0.80223 -0.00011 0.00128 0.00893 0.01021 -0.79202 D66 -1.33962 -0.00005 0.00214 0.03451 0.03653 -1.30309 D67 3.00700 0.00041 0.00221 0.03905 0.04139 3.04839 D68 0.86708 0.00020 0.00221 0.03696 0.03918 0.90626 D69 2.67201 -0.00044 -0.00186 -0.02650 -0.02841 2.64360 D70 0.60905 0.00004 -0.00236 -0.02992 -0.03235 0.57670 D71 -1.47448 0.00000 -0.00237 -0.03088 -0.03324 -1.50772 D72 -1.48145 -0.00086 -0.00175 -0.02813 -0.02991 -1.51136 D73 2.73878 -0.00039 -0.00225 -0.03156 -0.03386 2.70492 D74 0.65524 -0.00042 -0.00226 -0.03252 -0.03474 0.62050 D75 0.71489 -0.00045 -0.00223 -0.03172 -0.03395 0.68094 D76 -1.34807 0.00002 -0.00273 -0.03514 -0.03790 -1.38597 D77 2.85158 -0.00002 -0.00274 -0.03610 -0.03878 2.81280 D78 -3.09881 -0.00040 0.00252 0.01006 0.01250 -3.08631 D79 1.17688 -0.00049 0.00249 0.01152 0.01411 1.19099 D80 -0.97558 -0.00051 0.00270 0.01357 0.01627 -0.95932 D81 -2.53003 0.00019 0.00107 0.01725 0.01844 -2.51159 D82 0.76349 -0.00002 0.00024 0.00101 0.00137 0.76486 D83 -0.48118 0.00004 0.00170 0.02290 0.02447 -0.45671 D84 2.81234 -0.00017 0.00087 0.00666 0.00739 2.81974 D85 1.60840 0.00013 0.00166 0.02394 0.02561 1.63401 D86 -1.38126 -0.00008 0.00083 0.00769 0.00853 -1.37273 D87 -0.30618 0.00023 0.00364 0.05291 0.05661 -0.24957 D88 -2.43946 -0.00008 0.00385 0.05498 0.05882 -2.38064 D89 1.77035 -0.00017 0.00372 0.05250 0.05618 1.82653 D90 0.98609 0.00006 0.00047 0.00698 0.00745 0.99354 D91 -3.07912 0.00014 0.00049 0.00795 0.00844 -3.07068 D92 -0.84000 0.00006 0.00041 0.00710 0.00751 -0.83249 D93 1.74998 0.00014 0.00114 0.01712 0.01827 1.76825 D94 -0.46174 0.00007 0.00107 0.01554 0.01661 -0.44514 D95 -2.71012 0.00020 0.00109 0.01615 0.01724 -2.69288 D96 -3.11818 -0.00022 -0.00009 -0.00403 -0.00412 -3.12230 D97 1.26207 -0.00014 -0.00016 -0.00409 -0.00425 1.25783 D98 -0.93652 -0.00016 -0.00013 -0.00388 -0.00400 -0.94052 Item Value Threshold Converged? Maximum Force 0.001816 0.002500 YES RMS Force 0.000341 0.001667 YES Maximum Displacement 0.251595 0.010000 NO RMS Displacement 0.059819 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.362880 0.000000 3 C 6.900143 4.477725 0.000000 4 C 2.668789 2.121124 5.916517 0.000000 5 C 2.305863 3.517595 7.143621 1.411063 0.000000 6 C 2.225617 2.205136 5.146980 1.397429 2.384117 7 C 6.452111 4.097085 1.522379 5.598134 6.883509 8 C 5.917082 4.705417 2.572861 5.733343 6.860319 9 C 4.382627 3.775876 3.219200 4.382719 5.411941 10 C 4.435061 2.546022 3.372936 3.643459 4.893322 11 N 3.536767 4.280992 8.120788 2.417373 1.350774 12 N 1.337810 4.437575 7.561761 2.378325 1.347832 13 N 1.338626 3.527016 5.718495 2.443458 2.814692 14 N 4.031200 1.311219 5.575824 1.383074 2.557315 15 N 3.568429 1.386465 4.088448 2.206998 3.525257 16 O 6.488281 5.415466 3.764508 6.453867 7.569380 17 O 3.993416 4.633384 4.555664 4.753382 5.535014 18 O 9.693383 6.044105 3.850440 7.840227 9.082999 19 O 7.942968 5.079369 3.117411 6.361467 7.413051 20 O 9.671659 6.948077 3.232536 8.424053 9.567677 21 O 5.691158 2.785172 2.436791 4.464380 5.822376 22 O 7.761085 4.588434 1.442086 6.319250 7.612380 23 P 8.761242 5.650392 2.629688 7.242190 8.436384 24 H 1.088177 5.397820 7.556150 3.756698 3.269789 25 H 5.422415 1.080453 4.180482 3.177255 4.551856 26 H 7.617432 5.546175 1.096369 6.878833 8.049680 27 H 6.168580 4.082213 1.095021 5.242908 6.374263 28 H 7.418092 4.812667 2.138081 6.481981 7.809235 29 H 6.377536 5.534152 2.678463 6.419239 7.457547 30 H 4.181881 3.733140 2.985174 4.152853 5.102173 31 H 4.687662 3.077189 4.249240 4.069259 5.253452 32 H 3.842188 5.269004 9.004860 3.322469 2.043585 33 H 4.354151 4.092991 8.093368 2.629878 2.053132 34 H 7.434878 6.173801 3.913991 7.342149 8.488945 35 H 3.022221 4.367118 5.058791 4.079554 4.700479 36 H 9.277047 5.394450 3.972144 7.254391 8.513248 37 H 8.489377 5.914577 3.831779 7.022092 7.968807 6 7 8 9 10 6 C 0.000000 7 C 4.644182 0.000000 8 C 4.520816 1.543488 0.000000 9 C 3.089233 2.385451 1.535640 0.000000 10 C 2.557110 2.344798 2.372558 1.547148 0.000000 11 N 3.645735 7.966585 8.085418 6.680023 6.056718 12 N 2.683815 7.235034 6.921289 5.397140 5.199863 13 N 1.346142 5.155999 4.618657 3.085243 3.128766 14 N 2.296115 5.334975 5.835006 4.724657 3.664371 15 N 1.381059 3.478980 3.672697 2.520568 1.467084 16 O 5.189062 2.445794 1.416633 2.389214 2.912817 17 O 3.357216 3.647212 2.443842 1.391544 2.481123 18 O 7.679676 4.817754 6.266999 6.798880 6.314166 19 O 6.233101 4.439763 5.554786 5.669152 5.493230 20 O 7.968188 4.606959 5.652313 6.397633 6.522284 21 O 3.651529 1.442762 2.382786 2.376276 1.415620 22 O 5.805523 2.395607 3.802612 4.393490 4.109122 23 P 6.906901 3.919846 5.190042 5.725722 5.556802 24 H 3.213859 7.085233 6.345884 4.849215 5.154476 25 H 3.228979 3.835629 4.758395 4.152884 2.812097 26 H 6.031036 2.161790 2.813598 3.754361 4.222680 27 H 4.540119 2.174328 2.871676 3.018093 3.284856 28 H 5.562025 1.096099 2.184541 3.301712 3.113790 29 H 5.205732 2.211469 1.098940 2.190948 3.343519 30 H 2.989599 2.701648 2.144966 1.103345 2.153248 31 H 2.991785 2.977829 2.825782 2.176561 1.097130 32 H 4.427621 8.861057 8.885905 7.436414 6.919407 33 H 4.003745 7.992844 8.299251 6.985012 6.194574 34 H 6.105798 2.722421 1.949138 3.235191 3.748220 35 H 2.706769 4.272782 3.264610 1.904643 2.683040 36 H 7.196463 4.738836 6.240238 6.624091 5.937531 37 H 6.930682 5.247371 6.256678 6.373682 6.335727 11 12 13 14 15 11 N 0.000000 12 N 2.322569 0.000000 13 N 4.164675 2.411085 0.000000 14 N 3.066174 3.719137 3.590814 0.000000 15 N 4.623839 4.042679 2.460818 2.262748 0.000000 16 O 8.824547 7.565358 5.184780 6.576047 4.357099 17 O 6.874996 5.208245 2.812395 5.398794 3.256281 18 O 9.615886 9.934716 8.673009 6.894952 6.528668 19 O 7.961377 8.139930 7.092010 5.698124 5.400598 20 O 10.294469 10.133257 8.639275 7.843142 6.970981 21 O 6.846258 6.325948 4.423032 4.074590 2.328782 22 O 8.426152 8.245238 6.617749 5.668731 4.620917 23 P 9.106544 9.123721 7.735000 6.533752 5.850886 24 H 4.379166 2.057698 2.060170 5.118417 4.488769 25 H 5.196766 5.514850 4.510184 2.131430 2.144205 26 H 9.059943 8.363178 6.444860 6.624739 5.054672 27 H 7.329983 6.767756 5.088976 5.016434 3.675615 28 H 8.865142 8.201845 6.101206 6.102216 4.322549 29 H 8.686944 7.421909 5.157792 6.595723 4.498294 30 H 6.322367 5.101687 3.015864 4.533450 2.604279 31 H 6.417843 5.493836 3.417665 4.131481 2.098973 32 H 1.008952 2.511593 4.718856 4.071965 5.518236 33 H 1.008629 3.240814 4.774767 2.788911 4.730901 34 H 9.728707 8.509788 6.131870 7.381355 5.204302 35 H 6.050375 4.266498 1.907286 4.919254 2.994472 36 H 8.989437 9.443634 8.280993 6.210647 6.030427 37 H 8.460215 8.653618 7.717646 6.427132 6.208238 16 17 18 19 20 16 O 0.000000 17 O 2.703802 0.000000 18 O 7.181927 8.188244 0.000000 19 O 6.810175 7.001107 2.585670 0.000000 20 O 6.724430 7.695827 2.584406 2.607915 0.000000 21 O 3.046961 3.603383 5.019339 4.595313 5.416031 22 O 4.798780 5.771589 2.470954 2.490743 2.654596 23 P 6.279691 7.096458 1.606186 1.624542 1.474356 24 H 6.835372 4.188883 10.560894 8.748639 10.349012 25 H 5.429662 5.180166 5.236006 4.681583 6.430477 26 H 3.934417 4.957543 4.196416 3.561546 2.903258 27 H 4.228524 4.333569 4.236107 2.781490 3.568731 28 H 2.544491 4.420937 4.751020 4.944553 4.687404 29 H 2.086523 2.889951 6.474297 5.601508 5.407436 30 H 3.319084 2.075360 6.516447 5.018023 5.948024 31 H 2.815622 2.610632 7.071423 6.496417 7.402643 32 H 9.611810 7.507573 10.561319 8.816768 11.161342 33 H 9.058799 7.342811 9.193815 7.683691 10.094712 34 H 0.969471 3.600902 7.158739 7.022727 6.572213 35 H 3.634403 0.985533 8.545154 7.170865 8.161122 36 H 7.110419 8.005642 0.973037 2.764920 3.418807 37 H 7.555820 7.662395 3.092973 0.973142 2.649769 21 22 23 24 25 21 O 0.000000 22 O 2.859964 0.000000 23 P 4.392633 1.608298 0.000000 24 H 6.464728 8.535369 9.538682 0.000000 25 H 2.510038 3.991522 5.059945 6.440752 0.000000 26 H 3.384314 2.076814 2.840400 8.171398 5.275398 27 H 2.682044 2.077140 2.900579 6.829627 3.991141 28 H 2.054595 2.566604 4.089553 8.047541 4.369367 29 H 3.311196 4.053352 5.217571 6.697173 5.615805 30 H 2.762642 4.200027 5.310188 4.674625 4.182665 31 H 2.070776 4.915599 6.440463 5.338589 3.307224 32 H 7.778302 9.364161 10.012189 4.492734 6.201028 33 H 6.807957 8.224903 8.836611 5.274117 4.867051 34 H 3.600351 4.869483 6.286996 7.767145 6.068491 35 H 3.976848 6.210454 7.471120 3.213822 5.089531 36 H 4.660861 2.560900 2.174092 10.197812 4.516935 37 H 5.502217 3.321923 2.160228 9.249570 5.584886 26 27 28 29 30 26 H 0.000000 27 H 1.787389 0.000000 28 H 2.511396 3.059824 0.000000 29 H 2.514259 2.914365 2.783350 0.000000 30 H 3.510914 2.435222 3.761486 2.408373 0.000000 31 H 5.033830 4.311529 3.469193 3.878935 3.046809 32 H 9.910194 8.175474 9.783500 9.443059 7.056247 33 H 9.080037 7.346692 8.835094 8.946182 6.634688 34 H 3.869840 4.559443 2.490615 2.285870 4.048200 35 H 5.564997 4.658098 5.133220 3.710540 2.257502 36 H 4.541204 4.295503 4.707542 6.600513 6.393744 37 H 4.077046 3.429439 5.759982 6.169304 5.628487 31 32 33 34 35 31 H 0.000000 32 H 7.251319 0.000000 33 H 6.576176 1.750868 0.000000 34 H 3.677618 10.532390 9.928785 0.000000 35 H 2.849511 6.624773 6.594707 4.556080 0.000000 36 H 6.646487 9.952907 8.511182 7.182031 8.297601 37 H 7.366969 9.260708 8.196944 7.736925 7.812191 36 37 36 H 0.000000 37 H 3.436698 0.000000 Framework group C1[X(C10H14N5O7P)] Deg. of freedom 105 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.443310 0.364010 -1.155139 2 6 0 1.231619 -1.099162 1.409795 3 6 0 -2.412612 0.712703 -0.457490 4 6 0 3.075143 -1.331098 0.386665 5 6 0 4.295775 -1.729011 -0.198844 6 6 0 2.649568 -0.030886 0.101807 7 6 0 -1.664091 1.647073 0.482886 8 6 0 -0.883485 2.769663 -0.233214 9 6 0 0.487832 2.109218 -0.436910 10 6 0 0.622209 1.316481 0.884899 11 7 0 4.815710 -2.961222 -0.009333 12 7 0 4.967231 -0.853365 -0.972821 13 7 0 3.300070 0.861553 -0.667931 14 7 0 2.173723 -1.987785 1.204650 15 7 0 1.443158 0.107055 0.759736 16 8 0 -0.706490 3.894002 0.610222 17 8 0 1.505235 3.026725 -0.680764 18 8 0 -4.714226 -2.058553 0.902143 19 8 0 -3.046342 -2.279293 -1.061305 20 8 0 -5.160614 -0.770243 -1.293341 21 8 0 -0.685389 0.914930 1.249483 22 8 0 -3.147243 -0.229508 0.350078 23 15 0 -4.126819 -1.279723 -0.373872 24 1 0 5.017786 1.033435 -1.792303 25 1 0 0.340471 -1.248729 2.002133 26 1 0 -3.118235 1.281503 -1.074407 27 1 0 -1.721918 0.166191 -1.108134 28 1 0 -2.382996 2.070937 1.193484 29 1 0 -1.339005 3.054074 -1.192005 30 1 0 0.386793 1.375397 -1.254631 31 1 0 1.052997 1.962642 1.659878 32 1 0 5.700377 -3.194519 -0.434679 33 1 0 4.338427 -3.629924 0.575792 34 1 0 -1.554021 4.360740 0.671216 35 1 0 2.310684 2.482660 -0.843622 36 1 0 -4.019108 -2.330575 1.526335 37 1 0 -3.440260 -2.710058 -1.839942 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3581202 0.1347867 0.1077206 377 basis functions, 724 primitive gaussians, 377 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2223.1247836669 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1531.23446721 A.U. after 12 cycles Convg = 0.4697D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001195497 RMS 0.000251114 Step number 15 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.14D+00 RLast= 2.25D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00142 0.00262 0.00319 0.00866 0.01302 Eigenvalues --- 0.01749 0.01906 0.02111 0.02188 0.02229 Eigenvalues --- 0.02319 0.02343 0.02381 0.02401 0.02567 Eigenvalues --- 0.02862 0.02880 0.03005 0.03424 0.04164 Eigenvalues --- 0.04457 0.04650 0.05040 0.05202 0.05315 Eigenvalues --- 0.05396 0.05494 0.05513 0.05585 0.05708 Eigenvalues --- 0.05878 0.06061 0.06152 0.07311 0.07683 Eigenvalues --- 0.09336 0.10480 0.11576 0.13770 0.14101 Eigenvalues --- 0.14226 0.14400 0.14818 0.15957 0.15997 Eigenvalues --- 0.16000 0.16003 0.16018 0.16060 0.16209 Eigenvalues --- 0.16914 0.17394 0.18242 0.18686 0.20648 Eigenvalues --- 0.21370 0.21995 0.22093 0.23396 0.23791 Eigenvalues --- 0.24238 0.24991 0.25006 0.25073 0.25938 Eigenvalues --- 0.26119 0.27789 0.28034 0.28919 0.33924 Eigenvalues --- 0.34038 0.34193 0.34220 0.34279 0.34290 Eigenvalues --- 0.36735 0.38363 0.39255 0.39818 0.41197 Eigenvalues --- 0.42041 0.43288 0.44098 0.44741 0.47605 Eigenvalues --- 0.49278 0.50288 0.50974 0.51159 0.51681 Eigenvalues --- 0.52235 0.53118 0.54336 0.55493 0.56661 Eigenvalues --- 0.61248 0.63121 0.64382 0.65335 0.72005 Eigenvalues --- 0.77216 0.82032 0.93922 0.99766 1.02210 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.399 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.05105 -0.05105 Cosine: 0.988 > 0.500 Length: 1.012 GDIIS step was calculated using 2 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.02086986 RMS(Int)= 0.00013270 Iteration 2 RMS(Cart)= 0.00023963 RMS(Int)= 0.00002047 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002047 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52809 0.00001 -0.00001 0.00015 0.00014 2.52824 R2 2.52964 0.00008 0.00000 0.00006 0.00007 2.52970 R3 2.05636 -0.00040 -0.00002 -0.00078 -0.00080 2.05555 R4 2.47785 0.00036 0.00003 0.00106 0.00109 2.47893 R5 2.62004 -0.00060 -0.00006 -0.00146 -0.00151 2.61853 R6 2.04176 -0.00034 -0.00002 -0.00074 -0.00076 2.04100 R7 2.87688 -0.00009 0.00001 -0.00045 -0.00044 2.87644 R8 2.72515 -0.00005 0.00006 0.00039 0.00045 2.72559 R9 2.07184 -0.00003 -0.00001 -0.00010 -0.00011 2.07173 R10 2.06929 0.00002 -0.00001 0.00003 0.00002 2.06931 R11 2.66652 -0.00001 -0.00000 -0.00002 -0.00002 2.66650 R12 2.64076 0.00019 0.00001 0.00011 0.00011 2.64087 R13 2.61363 -0.00073 0.00000 -0.00078 -0.00078 2.61285 R14 2.55259 -0.00036 -0.00002 -0.00050 -0.00052 2.55207 R15 2.54703 0.00010 -0.00000 0.00021 0.00021 2.54724 R16 2.54384 -0.00000 0.00003 -0.00003 0.00001 2.54385 R17 2.60982 -0.00066 0.00000 -0.00156 -0.00155 2.60827 R18 2.91677 0.00042 0.00002 0.00195 0.00197 2.91874 R19 2.72643 -0.00025 -0.00008 -0.00148 -0.00158 2.72485 R20 2.07133 0.00004 0.00000 0.00024 0.00024 2.07157 R21 2.90194 -0.00031 0.00004 0.00033 0.00038 2.90232 R22 2.67705 -0.00042 -0.00010 -0.00196 -0.00206 2.67499 R23 2.07670 -0.00003 0.00004 0.00036 0.00040 2.07709 R24 2.92369 0.00029 -0.00001 0.00077 0.00076 2.92445 R25 2.62964 0.00006 0.00010 0.00163 0.00173 2.63137 R26 2.08502 0.00022 -0.00010 -0.00040 -0.00050 2.08452 R27 2.77239 0.00064 0.00019 0.00215 0.00235 2.77473 R28 2.67513 0.00014 -0.00015 -0.00103 -0.00120 2.67393 R29 2.07328 -0.00023 0.00001 -0.00044 -0.00043 2.07285 R30 1.90664 -0.00052 -0.00000 -0.00061 -0.00061 1.90603 R31 1.90603 -0.00054 -0.00000 -0.00063 -0.00063 1.90540 R32 1.83203 0.00002 0.00002 0.00024 0.00026 1.83230 R33 1.86239 0.00037 -0.00001 0.00041 0.00040 1.86279 R34 3.03525 0.00019 0.00017 0.00174 0.00191 3.03716 R35 1.83877 -0.00107 0.00005 -0.00060 -0.00054 1.83823 R36 3.06994 0.00071 0.00015 0.00205 0.00220 3.07214 R37 1.83897 -0.00120 0.00004 -0.00085 -0.00081 1.83816 R38 2.78613 -0.00075 -0.00000 -0.00063 -0.00063 2.78550 R39 3.03924 0.00015 0.00021 0.00202 0.00223 3.04147 A1 2.24348 -0.00004 0.00001 -0.00002 -0.00003 2.24344 A2 2.01844 0.00005 0.00000 0.00029 0.00026 2.01871 A3 2.02120 -0.00000 -0.00001 -0.00012 -0.00016 2.02104 A4 1.98955 0.00000 0.00001 -0.00057 -0.00056 1.98899 A5 2.19514 -0.00008 -0.00004 -0.00044 -0.00049 2.19465 A6 2.09823 0.00009 0.00003 0.00118 0.00119 2.09942 A7 1.88133 -0.00002 -0.00007 -0.00037 -0.00044 1.88089 A8 1.92368 0.00001 0.00003 -0.00029 -0.00025 1.92342 A9 1.94251 0.00002 0.00006 0.00063 0.00069 1.94321 A10 1.90309 -0.00001 0.00006 0.00011 0.00017 1.90326 A11 1.90496 0.00001 -0.00011 -0.00017 -0.00028 1.90468 A12 1.90767 -0.00001 0.00003 0.00007 0.00010 1.90777 A13 2.02777 0.00008 0.00002 -0.00018 -0.00017 2.02760 A14 2.31218 -0.00001 -0.00002 0.00054 0.00052 2.31270 A15 1.94319 -0.00007 0.00000 -0.00033 -0.00034 1.94285 A16 2.13175 0.00004 0.00002 0.00046 0.00048 2.13224 A17 2.07832 -0.00007 -0.00001 -0.00048 -0.00050 2.07783 A18 2.07311 0.00002 -0.00002 0.00003 0.00001 2.07312 A19 2.19720 -0.00010 -0.00002 0.00083 0.00080 2.19800 A20 1.83574 0.00008 -0.00001 0.00012 0.00011 1.83585 A21 2.25018 0.00002 0.00003 -0.00093 -0.00091 2.24928 A22 1.99157 -0.00007 0.00009 -0.00009 0.00003 1.99160 A23 1.92867 0.00007 0.00019 0.00143 0.00164 1.93031 A24 1.89158 0.00003 -0.00009 0.00064 0.00054 1.89212 A25 1.84681 -0.00009 -0.00013 -0.00128 -0.00147 1.84534 A26 1.92968 0.00004 0.00009 -0.00032 -0.00023 1.92945 A27 1.87202 0.00003 -0.00017 -0.00042 -0.00057 1.87145 A28 1.77253 0.00016 -0.00026 -0.00046 -0.00076 1.77176 A29 1.94357 -0.00001 0.00007 -0.00041 -0.00033 1.94324 A30 1.96425 -0.00009 0.00001 0.00008 0.00011 1.96436 A31 1.88467 -0.00016 0.00004 -0.00008 -0.00003 1.88464 A32 1.94521 0.00002 0.00002 0.00013 0.00018 1.94539 A33 1.94533 0.00008 0.00009 0.00062 0.00070 1.94603 A34 1.75646 -0.00005 0.00020 0.00136 0.00149 1.75795 A35 1.97422 -0.00043 0.00006 -0.00093 -0.00084 1.97338 A36 1.87819 -0.00001 0.00011 -0.00016 -0.00004 1.87815 A37 2.00871 0.00061 -0.00056 -0.00000 -0.00053 2.00818 A38 1.87586 -0.00023 0.00025 0.00078 0.00103 1.87690 A39 1.95584 0.00007 0.00000 -0.00080 -0.00081 1.95503 A40 1.98025 0.00035 -0.00031 -0.00272 -0.00300 1.97725 A41 1.85996 0.00001 0.00032 0.00296 0.00321 1.86317 A42 1.91327 -0.00011 -0.00016 -0.00111 -0.00126 1.91201 A43 1.88075 -0.00025 0.00014 0.00142 0.00159 1.88233 A44 1.90293 -0.00000 0.00007 -0.00072 -0.00067 1.90226 A45 1.92605 -0.00000 -0.00005 0.00033 0.00031 1.92636 A46 2.08207 -0.00002 -0.00001 -0.00025 -0.00027 2.08180 A47 2.09906 0.00005 0.00002 0.00041 0.00042 2.09948 A48 2.10154 -0.00004 -0.00001 -0.00032 -0.00033 2.10121 A49 2.06501 0.00006 0.00001 0.00055 0.00056 2.06558 A50 1.95455 0.00008 -0.00001 -0.00064 -0.00064 1.95391 A51 1.81217 -0.00007 -0.00001 0.00011 0.00009 1.81225 A52 1.84393 0.00006 0.00001 0.00085 0.00083 1.84476 A53 2.20412 -0.00007 0.00025 0.00508 0.00530 2.20941 A54 2.22913 0.00002 -0.00018 -0.00444 -0.00466 2.22446 A55 1.88634 0.00022 -0.00006 0.00055 0.00049 1.88683 A56 1.83641 0.00109 -0.00030 0.00403 0.00373 1.84014 A57 1.96483 -0.00010 -0.00005 -0.00073 -0.00078 1.96405 A58 1.91954 -0.00012 -0.00005 -0.00063 -0.00068 1.91886 A59 1.92389 0.00009 0.00006 0.00095 0.00084 1.92473 A60 2.07699 -0.00065 -0.00011 -0.00290 -0.00302 2.07397 A61 1.85569 -0.00018 0.00002 -0.00073 -0.00071 1.85498 A62 1.98949 0.00003 0.00005 0.00059 0.00065 1.99014 A63 1.75359 0.00007 -0.00006 -0.00021 -0.00026 1.75333 A64 1.99883 0.00004 -0.00000 0.00039 0.00039 1.99921 A65 1.75907 0.00002 0.00001 -0.00018 -0.00017 1.75890 A66 2.07390 -0.00001 -0.00003 -0.00008 -0.00011 2.07379 D1 -0.00616 0.00033 -0.00049 0.00817 0.00768 0.00152 D2 -3.13507 -0.00038 0.00091 -0.00744 -0.00653 3.14159 D3 0.00686 -0.00031 0.00059 -0.00713 -0.00654 0.00031 D4 3.13574 0.00040 -0.00081 0.00851 0.00769 -3.13975 D5 0.01530 -0.00019 0.00000 -0.00711 -0.00711 0.00819 D6 3.13222 0.00003 -0.00011 0.00104 0.00090 3.13312 D7 -0.02064 0.00024 -0.00007 0.00868 0.00861 -0.01203 D8 -3.05156 0.00013 -0.00077 -0.00460 -0.00543 -3.05699 D9 -3.13906 0.00004 0.00003 0.00105 0.00109 -3.13797 D10 0.11320 -0.00007 -0.00067 -0.01223 -0.01294 0.10026 D11 -3.08726 -0.00003 -0.00068 0.00884 0.00814 -3.07911 D12 1.11749 0.00009 -0.00071 0.00952 0.00883 1.12632 D13 -0.92910 -0.00000 -0.00056 0.00884 0.00827 -0.92082 D14 -1.01206 -0.00004 -0.00063 0.00859 0.00794 -1.00411 D15 -3.09049 0.00007 -0.00066 0.00927 0.00863 -3.08186 D16 1.14611 -0.00002 -0.00051 0.00859 0.00807 1.15418 D17 1.10752 -0.00003 -0.00053 0.00890 0.00836 1.11587 D18 -0.97092 0.00008 -0.00056 0.00959 0.00905 -0.96187 D19 -3.01751 -0.00001 -0.00041 0.00890 0.00849 -3.00902 D20 3.06224 -0.00011 -0.00090 -0.01132 -0.01223 3.05001 D21 0.97394 -0.00011 -0.00094 -0.01083 -0.01176 0.96217 D22 -1.10890 -0.00010 -0.00094 -0.01088 -0.01182 -1.12071 D23 -3.13563 -0.00003 0.00006 -0.00073 -0.00068 -3.13631 D24 0.00606 -0.00009 0.00016 -0.00229 -0.00213 0.00394 D25 -0.00550 0.00007 -0.00007 0.00200 0.00194 -0.00357 D26 3.13620 0.00001 0.00003 0.00045 0.00048 3.13668 D27 -0.00536 0.00011 -0.00003 0.00319 0.00315 -0.00221 D28 3.12461 0.00016 -0.00022 0.00437 0.00415 3.12875 D29 -3.13788 0.00002 0.00008 0.00101 0.00108 -3.13680 D30 -0.00791 0.00008 -0.00012 0.00219 0.00207 -0.00584 D31 -3.13471 -0.00004 0.00020 0.00023 0.00042 -3.13429 D32 -0.00416 0.00006 0.00007 0.00286 0.00294 -0.00122 D33 -3.12171 -0.00002 0.00028 0.00143 0.00171 -3.12001 D34 -0.01453 -0.00009 -0.00009 -0.00397 -0.00405 -0.01858 D35 0.01977 0.00004 0.00018 0.00298 0.00315 0.02293 D36 3.12696 -0.00003 -0.00019 -0.00242 -0.00260 3.12436 D37 -0.00105 -0.00009 0.00007 -0.00268 -0.00261 -0.00365 D38 3.14065 -0.00015 0.00016 -0.00418 -0.00401 3.13664 D39 -0.00066 0.00007 -0.00031 0.00107 0.00078 0.00012 D40 -3.12783 0.00001 -0.00006 -0.00040 -0.00047 -3.12830 D41 0.01608 -0.00018 0.00011 -0.00608 -0.00597 0.01011 D42 3.04489 -0.00007 0.00086 0.00827 0.00908 3.05396 D43 -3.13762 -0.00012 -0.00009 -0.00483 -0.00492 3.14065 D44 -0.10881 -0.00002 0.00066 0.00951 0.01012 -0.09869 D45 -1.58346 -0.00005 0.00147 0.00805 0.00951 -1.57395 D46 2.69730 0.00006 0.00153 0.00854 0.01008 2.70738 D47 0.49837 0.00003 0.00135 0.00797 0.00932 0.50769 D48 0.54077 -0.00007 0.00167 0.00889 0.01056 0.55132 D49 -1.46166 0.00004 0.00174 0.00938 0.01112 -1.45053 D50 2.62259 0.00001 0.00155 0.00881 0.01037 2.63296 D51 2.56226 -0.00006 0.00145 0.00753 0.00896 2.57122 D52 0.55983 0.00004 0.00151 0.00802 0.00953 0.56936 D53 -1.63910 0.00001 0.00133 0.00745 0.00877 -1.63033 D54 1.97797 -0.00002 -0.00276 -0.01911 -0.02187 1.95610 D55 -0.18622 0.00007 -0.00291 -0.01902 -0.02194 -0.20816 D56 -2.24660 0.00006 -0.00286 -0.01780 -0.02066 -2.26726 D57 -0.65758 0.00015 0.00000 0.00354 0.00357 -0.65401 D58 -2.80990 -0.00033 0.00052 0.00315 0.00368 -2.80622 D59 1.30331 -0.00012 0.00039 0.00492 0.00532 1.30862 D60 1.38809 0.00015 -0.00002 0.00283 0.00282 1.39091 D61 -0.76424 -0.00033 0.00049 0.00244 0.00294 -0.76130 D62 -2.93422 -0.00013 0.00037 0.00421 0.00457 -2.92964 D63 -2.75290 0.00015 0.00013 0.00365 0.00379 -2.74911 D64 1.37796 -0.00033 0.00065 0.00326 0.00391 1.38187 D65 -0.79202 -0.00012 0.00052 0.00503 0.00555 -0.78647 D66 -1.30309 0.00018 0.00187 0.02657 0.02841 -1.27467 D67 3.04839 0.00008 0.00211 0.02736 0.02950 3.07788 D68 0.90626 0.00012 0.00200 0.02685 0.02885 0.93510 D69 2.64360 -0.00023 -0.00145 -0.01235 -0.01381 2.62979 D70 0.57670 -0.00013 -0.00165 -0.01448 -0.01614 0.56056 D71 -1.50772 -0.00007 -0.00170 -0.01598 -0.01767 -1.52539 D72 -1.51136 -0.00048 -0.00153 -0.01258 -0.01411 -1.52547 D73 2.70492 -0.00038 -0.00173 -0.01470 -0.01644 2.68848 D74 0.62050 -0.00032 -0.00177 -0.01621 -0.01797 0.60253 D75 0.68094 -0.00013 -0.00173 -0.01301 -0.01474 0.66620 D76 -1.38597 -0.00002 -0.00193 -0.01513 -0.01707 -1.40303 D77 2.81280 0.00003 -0.00198 -0.01664 -0.01860 2.79420 D78 -3.08631 -0.00026 0.00064 -0.01131 -0.01069 -3.09700 D79 1.19099 -0.00030 0.00072 -0.01241 -0.01166 1.17933 D80 -0.95932 -0.00053 0.00083 -0.01281 -0.01198 -0.97130 D81 -2.51159 0.00016 0.00094 0.02980 0.03077 -2.48082 D82 0.76486 0.00002 0.00007 0.01308 0.01318 0.77805 D83 -0.45671 0.00021 0.00125 0.03280 0.03402 -0.42270 D84 2.81974 0.00007 0.00038 0.01609 0.01643 2.83617 D85 1.63401 0.00006 0.00131 0.03362 0.03493 1.66893 D86 -1.37273 -0.00008 0.00044 0.01690 0.01734 -1.35539 D87 -0.24957 0.00008 0.00289 0.02123 0.02414 -0.22543 D88 -2.38064 -0.00020 0.00300 0.02200 0.02500 -2.35564 D89 1.82653 -0.00005 0.00287 0.02182 0.02469 1.85121 D90 0.99354 0.00009 0.00038 0.00245 0.00283 0.99637 D91 -3.07068 0.00003 0.00043 0.00281 0.00324 -3.06744 D92 -0.83249 0.00009 0.00038 0.00291 0.00330 -0.82919 D93 1.76825 0.00003 0.00093 0.00500 0.00593 1.77418 D94 -0.44514 0.00010 0.00085 0.00452 0.00537 -0.43977 D95 -2.69288 0.00007 0.00088 0.00451 0.00539 -2.68749 D96 -3.12230 -0.00022 -0.00021 -0.00628 -0.00649 -3.12879 D97 1.25783 -0.00006 -0.00022 -0.00542 -0.00563 1.25219 D98 -0.94052 -0.00013 -0.00020 -0.00573 -0.00593 -0.94646 Item Value Threshold Converged? Maximum Force 0.001195 0.002500 YES RMS Force 0.000251 0.001667 YES Maximum Displacement 0.083610 0.010000 NO RMS Displacement 0.020881 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.362214 0.000000 3 C 6.881886 4.426469 0.000000 4 C 2.668994 2.121311 5.876264 0.000000 5 C 2.306409 3.517889 7.106527 1.411050 0.000000 6 C 2.225169 2.204543 5.120304 1.397488 2.384031 7 C 6.446843 4.078583 1.522144 5.585301 6.871996 8 C 5.914130 4.695344 2.573565 5.725796 6.852940 9 C 4.379407 3.768458 3.213024 4.376543 5.405704 10 C 4.429045 2.549834 3.362098 3.643523 4.891907 11 N 3.536916 4.282025 8.076984 2.417445 1.350500 12 N 1.337886 4.437112 7.534610 2.378061 1.347941 13 N 1.338662 3.526168 5.704850 2.444015 2.815448 14 N 4.030839 1.311795 5.524132 1.382660 2.557220 15 N 3.567035 1.385667 4.060643 2.206493 3.524591 16 O 6.486669 5.420149 3.765964 6.457322 7.571564 17 O 3.994475 4.637575 4.551951 4.757642 5.537990 18 O 9.689708 6.008100 3.851134 7.815561 9.061228 19 O 7.937846 5.025824 3.112824 6.322868 7.378647 20 O 9.660728 6.898269 3.232652 8.386052 9.532724 21 O 5.691795 2.785819 2.437303 4.467192 5.825585 22 O 7.752016 4.546174 1.442322 6.290079 7.586621 23 P 8.753955 5.603821 2.628590 7.208989 8.406718 24 H 1.087753 5.396661 7.547891 3.756488 3.269936 25 H 5.421403 1.080052 4.123403 3.176895 4.551623 26 H 7.591045 5.492907 1.096313 6.831385 8.003274 27 H 6.143609 4.008678 1.095034 5.184238 6.321186 28 H 7.417227 4.806336 2.138366 6.478384 7.805917 29 H 6.374734 5.515552 2.681908 6.405011 7.444043 30 H 4.176618 3.713189 2.979737 4.135469 5.085989 31 H 4.666264 3.093373 4.249006 4.068749 5.247323 32 H 3.841778 5.269529 8.963527 3.322054 2.042917 33 H 4.354366 4.095164 8.044894 2.630406 2.052847 34 H 7.435657 6.162873 3.910171 7.336980 8.485439 35 H 3.024225 4.372646 5.057548 4.085691 4.705326 36 H 9.274812 5.363359 3.970179 7.234248 8.495985 37 H 8.481211 5.858327 3.823981 6.978855 7.929244 6 7 8 9 10 6 C 0.000000 7 C 4.636351 0.000000 8 C 4.517401 1.544532 0.000000 9 C 3.086383 2.385673 1.535843 0.000000 10 C 2.554574 2.344276 2.374490 1.547550 0.000000 11 N 3.645616 7.952788 8.076008 6.672370 6.056548 12 N 2.683073 7.226698 6.915786 5.391985 5.195507 13 N 1.346147 5.152639 4.618098 3.084575 3.122108 14 N 2.295559 5.317553 5.824683 4.716811 3.667127 15 N 1.380239 3.470891 3.670366 2.519453 1.468326 16 O 5.191389 2.445514 1.415542 2.388494 2.916057 17 O 3.362296 3.647519 2.444085 1.392460 2.481806 18 O 7.668672 4.819623 6.268870 6.801899 6.316262 19 O 6.216525 4.442346 5.557305 5.672427 5.493821 20 O 7.947606 4.601354 5.644867 6.391691 6.515934 21 O 3.653049 1.441927 2.381663 2.378943 1.414984 22 O 5.788880 2.395216 3.803152 4.392987 4.105430 23 P 6.890366 3.918900 5.188665 5.725211 5.554774 24 H 3.213082 7.083738 6.345963 4.848497 5.146821 25 H 3.228222 3.814748 4.747838 4.145951 2.818389 26 H 5.998566 2.161359 2.810378 3.741963 4.210753 27 H 4.500669 2.174625 2.876532 3.011835 3.265848 28 H 5.561131 1.096226 2.185393 3.304271 3.120099 29 H 5.199653 2.212635 1.099151 2.191415 3.344779 30 H 2.980836 2.704491 2.144922 1.103081 2.154189 31 H 2.981732 2.988469 2.836488 2.175819 1.096905 32 H 4.426867 8.847856 8.876482 7.428548 6.917853 33 H 4.004185 7.978049 8.289595 6.977599 6.196635 34 H 6.102764 2.709020 1.948605 3.235903 3.741792 35 H 2.713419 4.275029 3.267132 1.908178 2.681224 36 H 7.187883 4.741093 6.243174 6.628338 5.940762 37 H 6.910605 5.245664 6.253571 6.371898 6.332754 11 12 13 14 15 11 N 0.000000 12 N 2.322435 0.000000 13 N 4.165140 2.411166 0.000000 14 N 3.066827 3.718683 3.590516 0.000000 15 N 4.623467 4.041234 2.459548 2.262137 0.000000 16 O 8.827352 7.564977 5.183534 6.580728 4.361365 17 O 6.877501 5.209522 2.815427 5.402880 3.262316 18 O 9.585847 9.923250 8.672715 6.856235 6.516936 19 O 7.913839 8.122102 7.092660 5.638530 5.383088 20 O 10.248784 10.111635 8.633309 7.789581 6.949621 21 O 6.850349 6.327895 4.422972 4.077328 2.330634 22 O 8.393905 8.228759 6.612114 5.626790 4.602673 23 P 9.067122 9.106640 7.732186 6.484369 5.833238 24 H 4.378937 2.057587 2.059754 5.117645 4.487023 25 H 5.197310 5.513972 4.509065 2.131344 2.143873 26 H 9.005471 8.326613 6.424888 6.567519 5.024223 27 H 7.267963 6.729842 5.069797 4.941732 3.633371 28 H 8.860607 8.199575 6.101585 6.096224 4.322621 29 H 8.669075 7.413500 5.159026 6.575942 4.492755 30 H 6.302621 5.090734 3.016130 4.511837 2.597828 31 H 6.416212 5.478266 3.393937 4.142422 2.099397 32 H 1.008630 2.511050 4.718684 4.072214 5.517201 33 H 1.008295 3.240530 4.775532 2.790572 4.731450 34 H 9.723922 8.508572 6.132108 7.372196 5.198287 35 H 6.054837 4.269203 1.911640 4.925111 3.000907 36 H 8.965436 9.435080 8.281370 6.177676 6.021070 37 H 8.406022 8.631815 7.715671 6.363216 6.187717 16 17 18 19 20 16 O 0.000000 17 O 2.701665 0.000000 18 O 7.183127 8.192026 0.000000 19 O 6.811809 7.006189 2.586724 0.000000 20 O 6.715797 7.691042 2.585534 2.608964 0.000000 21 O 3.038242 3.602520 5.030833 4.612555 5.420889 22 O 4.798307 5.771985 2.472365 2.492372 2.655258 23 P 6.277403 7.097162 1.607195 1.625707 1.474023 24 H 6.831778 4.188687 10.565846 8.756993 10.350728 25 H 5.435751 5.184454 5.189210 4.615943 6.371285 26 H 3.937129 4.948095 4.196082 3.546424 2.896535 27 H 4.231356 4.331018 4.235748 2.778476 3.578757 28 H 2.547064 4.423384 4.749129 4.943227 4.674561 29 H 2.086222 2.891994 6.474229 5.602291 5.398052 30 H 3.317571 2.075393 6.523036 5.024613 5.945049 31 H 2.831354 2.604446 7.082417 6.501198 7.405370 32 H 9.613346 7.508928 10.534159 8.774010 11.119060 33 H 9.063533 7.346471 9.156773 7.625159 10.040965 34 H 0.969610 3.607279 7.142427 7.013985 6.554524 35 H 3.631250 0.985745 8.553436 7.182479 8.163310 36 H 7.112799 8.010560 0.972751 2.766170 3.418991 37 H 7.552027 7.662491 3.095947 0.972711 2.649375 21 22 23 24 25 21 O 0.000000 22 O 2.865802 0.000000 23 P 4.402746 1.609476 0.000000 24 H 6.464975 8.534632 9.542450 0.000000 25 H 2.510246 3.938842 5.002148 6.439268 0.000000 26 H 3.384017 2.077101 2.833400 8.155831 5.219066 27 H 2.679902 2.077154 2.903717 6.819198 3.912089 28 H 2.053551 2.562884 4.083421 8.048256 4.361852 29 H 3.312575 4.054117 5.214630 6.701120 5.595411 30 H 2.774922 4.203223 5.313056 4.676923 4.163386 31 H 2.070266 4.921225 6.446607 5.310428 3.332345 32 H 7.781918 9.334517 9.976266 4.492013 6.201146 33 H 6.813314 8.187439 8.789286 5.273825 4.868801 34 H 3.575215 4.855082 6.272089 7.770279 6.054983 35 H 3.978130 6.214373 7.477530 3.213561 5.094809 36 H 4.672997 2.560012 2.174282 10.202550 4.474793 37 H 5.516686 3.321884 2.160511 9.256449 5.518181 26 27 28 29 30 26 H 0.000000 27 H 1.787415 0.000000 28 H 2.514603 3.060023 0.000000 29 H 2.510540 2.927541 2.781095 0.000000 30 H 3.493799 2.431319 3.764503 2.406920 0.000000 31 H 5.035571 4.299147 3.491547 3.888331 3.044400 32 H 9.857436 8.117727 9.778883 9.425914 7.037518 33 H 9.021159 7.277541 8.830610 8.926429 6.613658 34 H 3.874312 4.561574 2.471293 2.295481 4.049446 35 H 5.557741 4.657516 5.136902 3.716778 2.264911 36 H 4.538989 4.289471 4.707608 6.601540 6.401844 37 H 4.056018 3.425719 5.754016 6.163546 5.629418 31 32 33 34 35 31 H 0.000000 32 H 7.245866 0.000000 33 H 6.580595 1.750131 0.000000 34 H 3.684056 10.528079 9.923081 0.000000 35 H 2.831251 6.627939 6.600283 4.560325 0.000000 36 H 6.657626 9.931505 8.481109 7.164984 8.306270 37 H 7.367959 9.211449 8.131015 7.724562 7.820130 36 37 36 H 0.000000 37 H 3.440575 0.000000 Framework group C1[X(C10H14N5O7P)] Deg. of freedom 105 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.450177 0.361568 -1.126937 2 6 0 1.201803 -1.104980 1.388259 3 6 0 -2.390846 0.702984 -0.460464 4 6 0 3.053746 -1.341215 0.381054 5 6 0 4.276592 -1.742200 -0.197666 6 6 0 2.643963 -0.032644 0.111434 7 6 0 -1.659043 1.654841 0.475139 8 6 0 -0.877630 2.773797 -0.247987 9 6 0 0.495806 2.113779 -0.439976 10 6 0 0.625513 1.327721 0.886749 11 7 0 4.783355 -2.981526 -0.021276 12 7 0 4.962985 -0.861861 -0.953188 13 7 0 3.308879 0.864369 -0.640473 14 7 0 2.138584 -1.999677 1.181464 15 7 0 1.435373 0.109223 0.762776 16 8 0 -0.706350 3.904406 0.586368 17 8 0 1.513454 3.032609 -0.683054 18 8 0 -4.711928 -2.049632 0.905887 19 8 0 -3.032762 -2.285828 -1.047509 20 8 0 -5.142294 -0.771645 -1.300132 21 8 0 -0.683223 0.942347 1.262084 22 8 0 -3.136664 -0.226275 0.352264 23 15 0 -4.115528 -1.278717 -0.372031 24 1 0 5.039669 1.036204 -1.743843 25 1 0 0.304276 -1.254172 1.970237 26 1 0 -3.087481 1.259814 -1.098071 27 1 0 -1.689541 0.146010 -1.090584 28 1 0 -2.388136 2.083541 1.172528 29 1 0 -1.329838 3.048859 -1.211304 30 1 0 0.400829 1.376696 -1.255130 31 1 0 1.068246 1.974017 1.654532 32 1 0 5.670635 -3.215807 -0.439823 33 1 0 4.296351 -3.653332 0.551578 34 1 0 -1.561243 4.355663 0.661648 35 1 0 2.325124 2.492588 -0.828877 36 1 0 -4.020745 -2.316917 1.536020 37 1 0 -3.421811 -2.715868 -1.828453 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3571271 0.1356789 0.1080350 377 basis functions, 724 primitive gaussians, 377 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2224.5248215712 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1531.23453056 A.U. after 11 cycles Convg = 0.7282D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000832602 RMS 0.000185751 Step number 16 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.28D+00 RLast= 1.26D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00147 0.00264 0.00297 0.00710 0.01300 Eigenvalues --- 0.01764 0.01900 0.02116 0.02182 0.02228 Eigenvalues --- 0.02334 0.02359 0.02381 0.02411 0.02613 Eigenvalues --- 0.02863 0.02878 0.03024 0.03425 0.04150 Eigenvalues --- 0.04395 0.04648 0.05124 0.05229 0.05324 Eigenvalues --- 0.05420 0.05512 0.05545 0.05582 0.05714 Eigenvalues --- 0.05877 0.06062 0.06141 0.07259 0.07709 Eigenvalues --- 0.09272 0.10480 0.11575 0.13707 0.13888 Eigenvalues --- 0.14204 0.14397 0.14966 0.15967 0.15997 Eigenvalues --- 0.16000 0.16004 0.16017 0.16033 0.16300 Eigenvalues --- 0.16912 0.17428 0.18200 0.18640 0.20931 Eigenvalues --- 0.21359 0.22020 0.22112 0.23545 0.23774 Eigenvalues --- 0.24191 0.24991 0.25005 0.25089 0.26005 Eigenvalues --- 0.26311 0.27787 0.28045 0.28846 0.33912 Eigenvalues --- 0.34050 0.34190 0.34222 0.34281 0.34369 Eigenvalues --- 0.37451 0.38368 0.39286 0.39875 0.41207 Eigenvalues --- 0.43285 0.43313 0.44095 0.44660 0.47126 Eigenvalues --- 0.49689 0.50448 0.50987 0.51163 0.51599 Eigenvalues --- 0.52210 0.53114 0.54397 0.55526 0.55977 Eigenvalues --- 0.61248 0.63018 0.64875 0.66356 0.73676 Eigenvalues --- 0.77240 0.80180 0.93865 0.99904 1.01582 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.199 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.44966 -0.33631 -0.25898 0.14562 Cosine: 0.669 > 0.500 Length: 1.618 GDIIS step was calculated using 4 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.01758653 RMS(Int)= 0.00011042 Iteration 2 RMS(Cart)= 0.00017443 RMS(Int)= 0.00002466 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002466 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52824 -0.00005 0.00001 0.00015 0.00016 2.52840 R2 2.52970 0.00011 0.00004 0.00017 0.00021 2.52992 R3 2.05555 -0.00011 -0.00049 -0.00020 -0.00070 2.05486 R4 2.47893 0.00009 0.00056 0.00042 0.00098 2.47991 R5 2.61853 -0.00027 -0.00079 -0.00062 -0.00141 2.61712 R6 2.04100 -0.00010 -0.00047 -0.00017 -0.00064 2.04036 R7 2.87644 0.00007 -0.00037 0.00027 -0.00010 2.87633 R8 2.72559 0.00006 0.00030 0.00002 0.00032 2.72591 R9 2.07173 0.00001 -0.00007 0.00004 -0.00003 2.07170 R10 2.06931 -0.00004 0.00001 -0.00011 -0.00010 2.06922 R11 2.66650 0.00006 -0.00002 0.00015 0.00013 2.66662 R12 2.64087 0.00020 0.00014 0.00018 0.00032 2.64119 R13 2.61285 -0.00046 -0.00055 -0.00050 -0.00105 2.61180 R14 2.55207 -0.00009 -0.00033 -0.00008 -0.00041 2.55166 R15 2.54724 0.00002 0.00011 0.00002 0.00013 2.54737 R16 2.54385 0.00009 0.00006 0.00002 0.00008 2.54393 R17 2.60827 -0.00012 -0.00084 -0.00080 -0.00163 2.60664 R18 2.91874 -0.00004 0.00121 -0.00022 0.00096 2.91971 R19 2.72485 0.00008 -0.00076 0.00005 -0.00070 2.72414 R20 2.07157 -0.00006 0.00013 -0.00017 -0.00004 2.07153 R21 2.90232 -0.00041 0.00025 -0.00135 -0.00111 2.90121 R22 2.67499 0.00007 -0.00098 0.00003 -0.00095 2.67403 R23 2.07709 -0.00007 0.00013 -0.00000 0.00013 2.07723 R24 2.92445 0.00040 0.00029 0.00032 0.00061 2.92506 R25 2.63137 -0.00083 0.00038 -0.00132 -0.00094 2.63042 R26 2.08452 0.00035 -0.00006 0.00066 0.00060 2.08512 R27 2.77473 0.00032 0.00129 -0.00008 0.00121 2.77594 R28 2.67393 0.00009 -0.00050 -0.00006 -0.00053 2.67340 R29 2.07285 -0.00016 -0.00019 -0.00032 -0.00051 2.07234 R30 1.90603 -0.00022 -0.00038 -0.00027 -0.00066 1.90538 R31 1.90540 -0.00024 -0.00039 -0.00032 -0.00071 1.90469 R32 1.83230 -0.00003 0.00012 -0.00003 0.00009 1.83238 R33 1.86279 0.00000 0.00040 -0.00042 -0.00003 1.86276 R34 3.03716 -0.00054 0.00104 -0.00059 0.00045 3.03761 R35 1.83823 -0.00079 -0.00039 -0.00088 -0.00127 1.83696 R36 3.07214 -0.00001 0.00129 -0.00017 0.00112 3.07326 R37 1.83816 -0.00076 -0.00055 -0.00086 -0.00142 1.83674 R38 2.78550 -0.00043 -0.00039 -0.00036 -0.00075 2.78474 R39 3.04147 -0.00040 0.00109 -0.00032 0.00076 3.04223 A1 2.24344 -0.00002 -0.00004 0.00004 -0.00000 2.24344 A2 2.01871 -0.00001 0.00017 -0.00023 -0.00007 2.01864 A3 2.02104 0.00004 -0.00011 0.00019 0.00007 2.02111 A4 1.98899 0.00006 -0.00024 -0.00053 -0.00078 1.98821 A5 2.19465 -0.00004 -0.00033 0.00006 -0.00027 2.19438 A6 2.09942 -0.00002 0.00063 0.00041 0.00104 2.10046 A7 1.88089 0.00004 -0.00018 0.00039 0.00020 1.88109 A8 1.92342 0.00005 0.00018 -0.00010 0.00008 1.92350 A9 1.94321 -0.00005 0.00000 -0.00030 -0.00030 1.94291 A10 1.90326 -0.00001 0.00016 0.00039 0.00054 1.90381 A11 1.90468 -0.00003 -0.00031 -0.00012 -0.00043 1.90425 A12 1.90777 -0.00001 0.00015 -0.00023 -0.00007 1.90770 A13 2.02760 0.00005 0.00004 -0.00039 -0.00035 2.02725 A14 2.31270 -0.00003 0.00011 0.00058 0.00069 2.31340 A15 1.94285 -0.00002 -0.00014 -0.00020 -0.00035 1.94251 A16 2.13224 -0.00002 0.00024 0.00004 0.00028 2.13252 A17 2.07783 0.00005 -0.00025 -0.00001 -0.00026 2.07756 A18 2.07312 -0.00002 0.00001 -0.00003 -0.00002 2.07310 A19 2.19800 -0.00020 0.00015 0.00064 0.00079 2.19879 A20 1.83585 -0.00002 0.00003 -0.00007 -0.00004 1.83581 A21 2.24928 0.00021 -0.00019 -0.00056 -0.00075 2.24853 A22 1.99160 -0.00005 0.00019 0.00012 0.00028 1.99188 A23 1.93031 0.00012 0.00033 0.00155 0.00185 1.93216 A24 1.89212 -0.00007 0.00050 -0.00052 -0.00001 1.89211 A25 1.84534 -0.00008 -0.00102 -0.00055 -0.00149 1.84385 A26 1.92945 0.00012 -0.00035 0.00078 0.00042 1.92987 A27 1.87145 -0.00003 0.00033 -0.00146 -0.00115 1.87030 A28 1.77176 0.00016 -0.00055 -0.00042 -0.00091 1.77086 A29 1.94324 0.00006 -0.00045 0.00004 -0.00042 1.94282 A30 1.96436 -0.00013 0.00023 0.00077 0.00098 1.96533 A31 1.88464 -0.00018 -0.00001 -0.00119 -0.00122 1.88342 A32 1.94539 0.00003 0.00022 0.00055 0.00075 1.94614 A33 1.94603 0.00007 0.00047 0.00012 0.00060 1.94663 A34 1.75795 0.00006 0.00031 0.00024 0.00063 1.75858 A35 1.97338 -0.00038 -0.00093 -0.00119 -0.00217 1.97121 A36 1.87815 -0.00002 0.00000 0.00014 0.00016 1.87831 A37 2.00818 0.00041 0.00067 0.00101 0.00165 2.00983 A38 1.87690 -0.00017 -0.00016 -0.00087 -0.00103 1.87587 A39 1.95503 0.00007 0.00011 0.00057 0.00069 1.95572 A40 1.97725 0.00064 -0.00046 -0.00061 -0.00110 1.97616 A41 1.86317 -0.00020 0.00063 -0.00008 0.00065 1.86382 A42 1.91201 0.00003 -0.00057 0.00138 0.00078 1.91279 A43 1.88233 -0.00027 0.00009 0.00032 0.00034 1.88267 A44 1.90226 -0.00021 -0.00022 -0.00101 -0.00120 1.90106 A45 1.92636 -0.00000 0.00060 0.00001 0.00060 1.92695 A46 2.08180 0.00001 -0.00014 0.00002 -0.00012 2.08167 A47 2.09948 -0.00000 0.00024 -0.00007 0.00017 2.09964 A48 2.10121 -0.00001 -0.00019 -0.00012 -0.00032 2.10089 A49 2.06558 -0.00001 0.00026 0.00018 0.00044 2.06602 A50 1.95391 0.00013 -0.00016 -0.00046 -0.00062 1.95329 A51 1.81225 0.00001 0.00002 0.00022 0.00023 1.81248 A52 1.84476 -0.00004 0.00039 0.00053 0.00091 1.84567 A53 2.20941 -0.00050 0.00220 0.00153 0.00372 2.21313 A54 2.22446 0.00053 -0.00197 -0.00204 -0.00403 2.22043 A55 1.88683 0.00015 0.00049 0.00026 0.00076 1.88759 A56 1.84014 -0.00002 0.00186 -0.00119 0.00067 1.84081 A57 1.96405 -0.00007 -0.00047 0.00006 -0.00041 1.96364 A58 1.91886 -0.00006 -0.00045 0.00018 -0.00027 1.91858 A59 1.92473 0.00010 0.00038 -0.00014 0.00047 1.92520 A60 2.07397 -0.00027 -0.00179 -0.00065 -0.00244 2.07153 A61 1.85498 -0.00007 -0.00046 -0.00013 -0.00060 1.85438 A62 1.99014 -0.00002 0.00032 -0.00008 0.00024 1.99038 A63 1.75333 0.00004 -0.00004 0.00021 0.00018 1.75351 A64 1.99921 -0.00002 0.00029 -0.00019 0.00010 1.99932 A65 1.75890 0.00003 -0.00020 0.00020 0.00000 1.75891 A66 2.07379 0.00003 -0.00004 0.00004 -0.00001 2.07378 D1 0.00152 -0.00005 0.00021 0.00108 0.00129 0.00281 D2 3.14159 0.00007 0.00262 -0.00103 0.00159 -3.14001 D3 0.00031 0.00005 0.00071 -0.00041 0.00030 0.00061 D4 -3.13975 -0.00007 -0.00170 0.00170 -0.00000 -3.13976 D5 0.00819 0.00014 -0.00380 0.00758 0.00379 0.01197 D6 3.13312 0.00002 -0.00045 0.00330 0.00284 3.13596 D7 -0.01203 -0.00012 0.00372 -0.00531 -0.00158 -0.01362 D8 -3.05699 -0.00009 -0.00247 -0.00544 -0.00794 -3.06493 D9 -3.13797 -0.00001 0.00060 -0.00128 -0.00068 -3.13865 D10 0.10026 0.00002 -0.00560 -0.00141 -0.00704 0.09322 D11 -3.07911 -0.00008 -0.00132 -0.00339 -0.00469 -3.08380 D12 1.12632 -0.00004 -0.00039 -0.00388 -0.00430 1.12203 D13 -0.92082 -0.00002 -0.00127 -0.00269 -0.00396 -0.92478 D14 -1.00411 -0.00004 -0.00114 -0.00275 -0.00387 -1.00798 D15 -3.08186 0.00000 -0.00021 -0.00324 -0.00348 -3.08534 D16 1.15418 0.00002 -0.00109 -0.00205 -0.00314 1.15104 D17 1.11587 -0.00005 -0.00082 -0.00331 -0.00411 1.11176 D18 -0.96187 -0.00000 0.00011 -0.00380 -0.00372 -0.96559 D19 -3.00902 0.00001 -0.00077 -0.00261 -0.00338 -3.01240 D20 3.05001 -0.00004 -0.00464 -0.00523 -0.00987 3.04014 D21 0.96217 -0.00011 -0.00483 -0.00555 -0.01038 0.95179 D22 -1.12071 -0.00009 -0.00493 -0.00543 -0.01036 -1.13107 D23 -3.13631 0.00001 -0.00043 0.00081 0.00038 -3.13593 D24 0.00394 -0.00000 -0.00045 -0.00098 -0.00142 0.00251 D25 -0.00357 0.00001 0.00132 -0.00106 0.00026 -0.00330 D26 3.13668 0.00000 0.00130 -0.00284 -0.00154 3.13514 D27 -0.00221 0.00001 0.00153 0.00177 0.00329 0.00108 D28 3.12875 0.00004 0.00108 0.00262 0.00370 3.13245 D29 -3.13680 0.00001 0.00015 0.00324 0.00338 -3.13342 D30 -0.00584 0.00004 -0.00031 0.00409 0.00379 -0.00205 D31 -3.13429 -0.00011 0.00077 -0.00530 -0.00453 -3.13881 D32 -0.00122 -0.00010 0.00246 -0.00709 -0.00464 -0.00586 D33 -3.12001 0.00001 0.00088 0.00028 0.00116 -3.11884 D34 -0.01858 -0.00009 -0.00174 -0.00426 -0.00600 -0.02457 D35 0.02293 0.00002 0.00090 0.00206 0.00296 0.02589 D36 3.12436 -0.00007 -0.00172 -0.00248 -0.00420 3.12016 D37 -0.00365 0.00002 -0.00033 -0.00027 -0.00061 -0.00426 D38 3.13664 0.00001 -0.00035 -0.00200 -0.00234 3.13429 D39 0.00012 -0.00003 -0.00160 -0.00109 -0.00268 -0.00257 D40 -3.12830 -0.00006 -0.00104 -0.00215 -0.00320 -3.13149 D41 0.01011 0.00004 -0.00187 0.00051 -0.00137 0.00874 D42 3.05396 -0.00007 0.00473 0.00090 0.00560 3.05956 D43 3.14065 0.00007 -0.00234 0.00141 -0.00093 3.13972 D44 -0.09869 -0.00004 0.00426 0.00180 0.00604 -0.09265 D45 -1.57395 -0.00008 0.00434 0.00201 0.00635 -1.56760 D46 2.70738 0.00002 0.00483 0.00357 0.00840 2.71578 D47 0.50769 -0.00002 0.00438 0.00277 0.00715 0.51484 D48 0.55132 -0.00002 0.00417 0.00364 0.00779 0.55912 D49 -1.45053 0.00009 0.00465 0.00521 0.00984 -1.44069 D50 2.63296 0.00005 0.00421 0.00440 0.00860 2.64156 D51 2.57122 -0.00004 0.00382 0.00200 0.00583 2.57705 D52 0.56936 0.00006 0.00430 0.00357 0.00788 0.57724 D53 -1.63033 0.00003 0.00386 0.00276 0.00663 -1.62369 D54 1.95610 0.00002 -0.00792 -0.00408 -0.01201 1.94409 D55 -0.20816 0.00005 -0.00770 -0.00480 -0.01249 -0.22065 D56 -2.26726 -0.00003 -0.00695 -0.00471 -0.01168 -2.27894 D57 -0.65401 0.00002 0.00048 -0.00127 -0.00082 -0.65483 D58 -2.80622 -0.00033 -0.00004 -0.00203 -0.00209 -2.80831 D59 1.30862 -0.00015 0.00044 -0.00207 -0.00163 1.30700 D60 1.39091 0.00008 -0.00029 -0.00189 -0.00219 1.38872 D61 -0.76130 -0.00026 -0.00081 -0.00266 -0.00347 -0.76476 D62 -2.92964 -0.00008 -0.00033 -0.00269 -0.00300 -2.93265 D63 -2.74911 0.00006 0.00042 -0.00219 -0.00179 -2.75090 D64 1.38187 -0.00028 -0.00010 -0.00295 -0.00306 1.37881 D65 -0.78647 -0.00010 0.00039 -0.00299 -0.00260 -0.78907 D66 -1.27467 0.00013 0.01147 0.01045 0.02195 -1.25273 D67 3.07788 0.00001 0.01235 0.01157 0.02388 3.10177 D68 0.93510 0.00005 0.01179 0.01160 0.02339 0.95849 D69 2.62979 -0.00017 -0.00469 -0.00160 -0.00627 2.62353 D70 0.56056 -0.00009 -0.00492 -0.00159 -0.00648 0.55408 D71 -1.52539 0.00001 -0.00568 -0.00231 -0.00799 -1.53338 D72 -1.52547 -0.00037 -0.00529 -0.00237 -0.00764 -1.53311 D73 2.68848 -0.00029 -0.00552 -0.00236 -0.00785 2.68063 D74 0.60253 -0.00019 -0.00628 -0.00308 -0.00937 0.59316 D75 0.66620 -0.00012 -0.00480 -0.00157 -0.00636 0.65984 D76 -1.40303 -0.00003 -0.00503 -0.00156 -0.00657 -1.40961 D77 2.79420 0.00007 -0.00579 -0.00228 -0.00809 2.78611 D78 -3.09700 -0.00016 -0.00980 -0.01886 -0.02864 -3.12564 D79 1.17933 -0.00026 -0.00998 -0.01902 -0.02903 1.15029 D80 -0.97130 -0.00042 -0.01041 -0.01912 -0.02951 -1.00081 D81 -2.48082 0.00018 0.01321 0.01480 0.02797 -2.45285 D82 0.77805 0.00027 0.00548 0.01444 0.01988 0.79792 D83 -0.42270 0.00015 0.01376 0.01455 0.02835 -0.39435 D84 2.83617 0.00024 0.00602 0.01419 0.02025 2.85642 D85 1.66893 -0.00013 0.01440 0.01418 0.02857 1.69751 D86 -1.35539 -0.00004 0.00666 0.01382 0.02048 -1.33491 D87 -0.22543 0.00008 0.00801 0.00422 0.01223 -0.21320 D88 -2.35564 -0.00043 0.00814 0.00481 0.01298 -2.34266 D89 1.85121 -0.00001 0.00802 0.00583 0.01389 1.86510 D90 0.99637 0.00010 0.00093 0.00136 0.00229 0.99866 D91 -3.06744 0.00001 0.00117 0.00095 0.00212 -3.06531 D92 -0.82919 0.00007 0.00128 0.00110 0.00238 -0.82681 D93 1.77418 0.00001 0.00184 0.00076 0.00259 1.77677 D94 -0.43977 0.00009 0.00158 0.00110 0.00267 -0.43709 D95 -2.68749 0.00004 0.00160 0.00102 0.00262 -2.68487 D96 -3.12879 -0.00013 -0.00315 -0.00346 -0.00662 -3.13541 D97 1.25219 -0.00008 -0.00260 -0.00343 -0.00604 1.24616 D98 -0.94646 -0.00009 -0.00279 -0.00337 -0.00617 -0.95262 Item Value Threshold Converged? Maximum Force 0.000833 0.002500 YES RMS Force 0.000186 0.001667 YES Maximum Displacement 0.074242 0.010000 NO RMS Displacement 0.017622 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.361699 0.000000 3 C 6.887355 4.392986 0.000000 4 C 2.669343 2.121455 5.857918 0.000000 5 C 2.306845 3.518247 7.094008 1.411117 0.000000 6 C 2.224833 2.204023 5.112726 1.397658 2.383972 7 C 6.450732 4.064674 1.522089 5.579233 6.868573 8 C 5.919218 4.686591 2.574184 5.722505 6.851455 9 C 4.384964 3.761784 3.208189 4.374416 5.405014 10 C 4.423493 2.552126 3.356991 3.642920 4.890046 11 N 3.537027 4.283044 8.058540 2.417504 1.350283 12 N 1.337973 4.436818 7.532469 2.377996 1.348010 13 N 1.338775 3.525454 5.710061 2.444696 2.816143 14 N 4.030474 1.312311 5.490506 1.382105 2.557164 15 N 3.565757 1.384921 4.046481 2.205911 3.523859 16 O 6.481377 5.417975 3.767440 6.454766 7.568224 17 O 3.997869 4.640055 4.546594 4.761390 5.541125 18 O 9.684112 5.963468 3.851126 7.783557 9.034010 19 O 7.949117 4.992106 3.107692 6.304767 7.367629 20 O 9.678826 6.861615 3.232803 8.369920 9.525602 21 O 5.693053 2.784488 2.438515 4.468524 5.827631 22 O 7.751565 4.507113 1.442492 6.266419 7.568554 23 P 8.761431 5.564736 2.627196 7.187135 8.391915 24 H 1.087384 5.395772 7.560190 3.756461 3.269901 25 H 5.420587 1.079711 4.080119 3.176579 4.551574 26 H 7.600499 5.459862 1.096296 6.813326 7.991275 27 H 6.149784 3.968108 1.094982 5.161054 6.305434 28 H 7.420231 4.799074 2.138297 6.475900 7.804916 29 H 6.386985 5.502827 2.685561 6.401114 7.443607 30 H 4.193130 3.695403 2.972252 4.128827 5.084327 31 H 4.642664 3.105098 4.249629 4.065474 5.238383 32 H 3.841482 5.270044 8.948537 3.321703 2.042366 33 H 4.354348 4.097002 8.020931 2.630598 2.052437 34 H 7.433406 6.148959 3.908162 7.328548 8.478742 35 H 3.027248 4.367405 5.055633 4.084504 4.705699 36 H 9.260602 5.317226 3.968126 7.197508 8.462546 37 H 8.498642 5.826660 3.816998 6.964230 7.923019 6 7 8 9 10 6 C 0.000000 7 C 4.634815 0.000000 8 C 4.518121 1.545043 0.000000 9 C 3.088371 2.384731 1.535255 0.000000 10 C 2.551840 2.344123 2.374911 1.547874 0.000000 11 N 3.645535 7.947016 8.072291 6.669632 6.055720 12 N 2.682504 7.227365 6.917705 5.394255 5.191287 13 N 1.346189 5.156387 4.623499 3.091466 3.116091 14 N 2.294970 5.304480 5.815899 4.709890 3.668676 15 N 1.379375 3.466381 3.668949 2.519346 1.468965 16 O 5.188236 2.445187 1.415038 2.386550 2.913558 17 O 3.367248 3.645835 2.441427 1.391960 2.482967 18 O 7.650976 4.821479 6.271025 6.796214 6.309499 19 O 6.212770 4.443651 5.554196 5.666225 5.494069 20 O 7.945518 4.596810 5.642485 6.388576 6.512036 21 O 3.653962 1.441555 2.380444 2.379560 1.414701 22 O 5.776342 2.395482 3.804159 4.387650 4.098623 23 P 6.882221 3.918013 5.187767 5.720294 5.550593 24 H 3.212542 7.090461 6.353784 4.856281 5.140286 25 H 3.227534 3.796310 4.736591 4.137737 2.822742 26 H 5.992930 2.161353 2.812711 3.738863 4.207571 27 H 4.490537 2.174323 2.874994 3.003693 3.257676 28 H 5.561341 1.096204 2.186131 3.305023 3.123201 29 H 5.202749 2.213835 1.099221 2.191487 3.345841 30 H 2.984621 2.702700 2.144764 1.103400 2.153928 31 H 2.969883 2.994681 2.841760 2.176480 1.096637 32 H 4.426261 8.843269 8.873586 7.426407 6.915856 33 H 4.004382 7.970388 8.284508 6.973822 6.197473 34 H 6.096238 2.698855 1.948699 3.235103 3.731817 35 H 2.712150 4.271407 3.265716 1.908200 2.669847 36 H 7.164786 4.743689 6.244742 6.620495 5.932534 37 H 6.910235 5.243899 6.247066 6.364246 6.332560 11 12 13 14 15 11 N 0.000000 12 N 2.322291 0.000000 13 N 4.165598 2.411345 0.000000 14 N 3.067459 3.718292 3.590194 0.000000 15 N 4.622991 4.039884 2.458365 2.261362 0.000000 16 O 8.824305 7.560207 5.178339 6.578580 4.359636 17 O 6.879856 5.212233 2.820255 5.405196 3.267056 18 O 9.549730 9.908343 8.667841 6.806024 6.495687 19 O 7.893770 8.124786 7.102888 5.599247 5.373536 20 O 10.232517 10.120375 8.648399 7.750918 6.937891 21 O 6.852769 6.329580 4.423420 4.077359 2.331217 22 O 8.369731 8.220934 6.611514 5.587085 4.584543 23 P 9.043886 9.105308 7.738575 6.442209 5.818351 24 H 4.378533 2.057321 2.059599 5.116915 4.485554 25 H 5.197987 5.513342 4.508075 2.131371 2.143544 26 H 8.986099 8.326873 6.434008 6.532832 5.011771 27 H 7.245258 6.726883 5.075584 4.900370 3.615101 28 H 8.858231 8.200754 6.104390 6.089369 4.321702 29 H 8.664486 7.419961 5.171352 6.562711 4.491426 30 H 6.295782 5.098546 3.034995 4.493421 2.594143 31 H 6.411552 5.460465 3.369516 4.150915 2.098880 32 H 1.008283 2.510632 4.718660 4.072443 5.516140 33 H 1.007920 3.240095 4.776053 2.791976 4.731591 34 H 9.716046 8.504345 6.128962 7.359771 5.188992 35 H 6.054672 4.271033 1.913352 4.921293 2.996438 36 H 8.923909 9.412111 8.269037 6.125049 5.996720 37 H 8.390229 8.640754 7.730546 6.326156 6.179924 16 17 18 19 20 16 O 0.000000 17 O 2.698281 0.000000 18 O 7.188084 8.186094 0.000000 19 O 6.810368 6.997898 2.586811 0.000000 20 O 6.712965 7.686889 2.585611 2.609228 0.000000 21 O 3.030413 3.601637 5.031836 4.625648 5.421203 22 O 4.800460 5.766446 2.473040 2.493143 2.655268 23 P 6.277646 7.091339 1.607433 1.626300 1.473623 24 H 6.825910 4.191787 10.567516 8.775791 10.379061 25 H 5.434639 5.186448 5.132280 4.570139 6.319350 26 H 3.942508 4.944423 4.195832 3.531888 2.891347 27 H 4.229382 4.321839 4.234324 2.774729 3.587849 28 H 2.549481 4.423821 4.754300 4.945234 4.663831 29 H 2.086257 2.888456 6.478768 5.597361 5.398422 30 H 3.316578 2.075683 6.512659 5.013365 5.941937 31 H 2.834964 2.604383 7.082351 6.505157 7.405632 32 H 9.609425 7.510723 10.501744 8.759117 11.108868 33 H 9.061622 7.349242 9.112376 7.596409 10.014702 34 H 0.969655 3.609632 7.139526 7.007229 6.546803 35 H 3.621168 0.985731 8.545541 7.180789 8.167769 36 H 7.117987 8.002568 0.972077 2.766446 3.418122 37 H 7.546758 7.652212 3.096540 0.971962 2.648891 21 22 23 24 25 21 O 0.000000 22 O 2.865255 0.000000 23 P 4.406229 1.609881 0.000000 24 H 6.466052 8.540573 9.558069 0.000000 25 H 2.507837 3.887197 4.948991 6.438091 0.000000 26 H 3.384860 2.077625 2.827346 8.173816 5.176140 27 H 2.682908 2.076952 2.906035 6.833511 3.862171 28 H 2.052371 2.564896 4.081539 8.052859 4.351709 29 H 3.313805 4.058074 5.215403 6.718857 5.578047 30 H 2.778329 4.194788 5.305209 4.699668 4.141515 31 H 2.070232 4.920779 6.447614 5.282535 3.352463 32 H 7.784074 9.313753 9.957854 4.491261 6.201371 33 H 6.816262 8.157308 8.757539 5.273234 4.870397 34 H 3.554589 4.849916 6.265994 7.770667 6.038682 35 H 3.970077 6.208418 7.475667 3.218508 5.088636 36 H 4.674282 2.559168 2.173734 10.194258 4.418080 37 H 5.528550 3.321351 2.160331 9.282442 5.474113 26 27 28 29 30 26 H 0.000000 27 H 1.787311 0.000000 28 H 2.513372 3.059920 0.000000 29 H 2.515589 2.930195 2.780059 0.000000 30 H 3.487270 2.420428 3.763239 2.408193 0.000000 31 H 5.039082 4.294132 3.503829 3.893065 3.043519 32 H 9.841990 8.099494 9.776985 9.423345 7.033434 33 H 8.995150 7.248253 8.827334 8.918662 6.602744 34 H 3.880399 4.559130 2.457239 2.303979 4.050923 35 H 5.560435 4.654831 5.132988 3.722189 2.276288 36 H 4.537222 4.283149 4.716751 6.604776 6.387986 37 H 4.037442 3.422705 5.751397 6.154439 5.617734 31 32 33 34 35 31 H 0.000000 32 H 7.237581 0.000000 33 H 6.581293 1.749347 0.000000 34 H 3.679373 10.520772 9.914025 0.000000 35 H 2.807358 6.628162 6.599542 4.556532 0.000000 36 H 6.656617 9.892780 8.432514 7.161435 8.293079 37 H 7.370751 9.201797 8.105544 7.714807 7.820025 36 37 36 H 0.000000 37 H 3.441648 0.000000 Framework group C1[X(C10H14N5O7P)] Deg. of freedom 105 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.465968 0.366224 -1.091461 2 6 0 1.177133 -1.113105 1.362021 3 6 0 -2.384128 0.702429 -0.459951 4 6 0 3.038983 -1.349697 0.373026 5 6 0 4.267233 -1.749929 -0.194834 6 6 0 2.642137 -0.034009 0.118222 7 6 0 -1.656963 1.661305 0.472006 8 6 0 -0.874760 2.777617 -0.255431 9 6 0 0.496601 2.114413 -0.446577 10 6 0 0.627333 1.332616 0.882940 11 7 0 4.763201 -2.995182 -0.031666 12 7 0 4.969057 -0.862735 -0.927953 13 7 0 3.321440 0.869501 -0.612832 14 7 0 2.108025 -2.013371 1.149600 15 7 0 1.428504 0.107688 0.758296 16 8 0 -0.699036 3.908608 0.576622 17 8 0 1.513111 3.032118 -0.695734 18 8 0 -4.693642 -2.057997 0.910217 19 8 0 -3.030496 -2.277716 -1.058858 20 8 0 -5.144617 -0.764994 -1.282988 21 8 0 -0.681652 0.957952 1.267081 22 8 0 -3.126067 -0.227250 0.356140 23 15 0 -4.109547 -1.276587 -0.367308 24 1 0 5.067213 1.045153 -1.691430 25 1 0 0.272738 -1.263747 1.932242 26 1 0 -3.082552 1.253542 -1.100530 27 1 0 -1.679868 0.145943 -1.087108 28 1 0 -2.388872 2.092491 1.164863 29 1 0 -1.327523 3.051894 -1.218792 30 1 0 0.399071 1.373593 -1.258467 31 1 0 1.079885 1.977468 1.645812 32 1 0 5.654920 -3.228174 -0.440551 33 1 0 4.266629 -3.671151 0.527249 34 1 0 -1.556802 4.351014 0.670134 35 1 0 2.330256 2.493676 -0.814139 36 1 0 -3.997008 -2.326361 1.532804 37 1 0 -3.424509 -2.700814 -1.840173 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3571449 0.1362161 0.1081690 377 basis functions, 724 primitive gaussians, 377 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2225.6677928477 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1531.23457046 A.U. after 11 cycles Convg = 0.5265D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000717105 RMS 0.000146844 Step number 17 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.37D+00 RLast= 1.04D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00161 0.00248 0.00286 0.00524 0.01300 Eigenvalues --- 0.01678 0.01978 0.02116 0.02175 0.02228 Eigenvalues --- 0.02329 0.02346 0.02372 0.02494 0.02784 Eigenvalues --- 0.02858 0.02881 0.03087 0.03465 0.04138 Eigenvalues --- 0.04358 0.04634 0.05092 0.05264 0.05327 Eigenvalues --- 0.05478 0.05518 0.05552 0.05579 0.05714 Eigenvalues --- 0.05882 0.06063 0.06177 0.07251 0.07743 Eigenvalues --- 0.09316 0.10509 0.11578 0.13406 0.13830 Eigenvalues --- 0.14184 0.14394 0.14967 0.15987 0.15999 Eigenvalues --- 0.16000 0.16005 0.16006 0.16032 0.16172 Eigenvalues --- 0.16921 0.17408 0.18049 0.18722 0.20992 Eigenvalues --- 0.21376 0.22017 0.22109 0.23547 0.23904 Eigenvalues --- 0.24308 0.25005 0.25020 0.25134 0.26022 Eigenvalues --- 0.26900 0.27524 0.28055 0.29302 0.33901 Eigenvalues --- 0.34050 0.34178 0.34219 0.34246 0.34313 Eigenvalues --- 0.37619 0.38348 0.39497 0.39896 0.41520 Eigenvalues --- 0.43110 0.43291 0.44099 0.44914 0.46674 Eigenvalues --- 0.49589 0.50343 0.50992 0.51160 0.51515 Eigenvalues --- 0.52225 0.53114 0.54519 0.55411 0.56118 Eigenvalues --- 0.61248 0.63027 0.64994 0.66700 0.71581 Eigenvalues --- 0.77296 0.82983 0.93891 0.99836 1.01904 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.212 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.31536 -0.15457 -0.23198 0.07119 Cosine: 0.907 > 0.500 Length: 1.054 GDIIS step was calculated using 4 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.01561011 RMS(Int)= 0.00007350 Iteration 2 RMS(Cart)= 0.00011734 RMS(Int)= 0.00000760 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000760 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52840 -0.00007 0.00009 -0.00003 0.00006 2.52847 R2 2.52992 0.00003 0.00007 0.00008 0.00015 2.53007 R3 2.05486 0.00013 -0.00032 0.00010 -0.00023 2.05463 R4 2.47991 -0.00009 0.00044 0.00011 0.00056 2.48047 R5 2.61712 0.00012 -0.00061 -0.00001 -0.00061 2.61651 R6 2.04036 0.00010 -0.00029 0.00001 -0.00028 2.04008 R7 2.87633 0.00010 -0.00012 0.00015 0.00003 2.87636 R8 2.72591 0.00009 0.00009 0.00014 0.00024 2.72615 R9 2.07170 0.00001 -0.00002 -0.00003 -0.00004 2.07166 R10 2.06922 -0.00002 -0.00001 -0.00007 -0.00009 2.06913 R11 2.66662 0.00006 0.00004 0.00013 0.00016 2.66679 R12 2.64119 0.00006 0.00011 0.00005 0.00016 2.64135 R13 2.61180 -0.00007 -0.00046 -0.00018 -0.00064 2.61116 R14 2.55166 0.00013 -0.00019 0.00008 -0.00011 2.55156 R15 2.54737 0.00002 0.00008 0.00005 0.00013 2.54750 R16 2.54393 -0.00002 -0.00002 -0.00004 -0.00006 2.54387 R17 2.60664 0.00016 -0.00077 -0.00031 -0.00108 2.60556 R18 2.91971 -0.00034 0.00059 -0.00075 -0.00016 2.91955 R19 2.72414 0.00017 -0.00036 0.00031 -0.00004 2.72411 R20 2.07153 -0.00003 0.00002 -0.00003 -0.00001 2.07152 R21 2.90121 -0.00005 -0.00035 -0.00012 -0.00048 2.90073 R22 2.67403 0.00031 -0.00049 0.00058 0.00009 2.67412 R23 2.07723 -0.00006 0.00005 -0.00006 -0.00001 2.07721 R24 2.92506 0.00054 0.00033 0.00053 0.00085 2.92591 R25 2.63042 -0.00039 -0.00016 -0.00080 -0.00096 2.62946 R26 2.08512 0.00028 0.00025 0.00071 0.00096 2.08608 R27 2.77594 0.00011 0.00049 -0.00008 0.00040 2.77635 R28 2.67340 0.00008 -0.00015 0.00000 -0.00014 2.67326 R29 2.07234 -0.00002 -0.00024 0.00008 -0.00016 2.07219 R30 1.90538 0.00011 -0.00030 0.00004 -0.00026 1.90512 R31 1.90469 0.00010 -0.00032 0.00003 -0.00029 1.90440 R32 1.83238 -0.00001 0.00004 0.00001 0.00005 1.83243 R33 1.86276 0.00012 0.00006 0.00020 0.00026 1.86302 R34 3.03761 -0.00072 0.00021 -0.00057 -0.00036 3.03725 R35 1.83696 -0.00014 -0.00056 -0.00029 -0.00085 1.83611 R36 3.07326 -0.00036 0.00049 -0.00017 0.00032 3.07359 R37 1.83674 -0.00004 -0.00063 -0.00022 -0.00085 1.83589 R38 2.78474 0.00003 -0.00033 -0.00008 -0.00041 2.78433 R39 3.04223 -0.00051 0.00031 -0.00039 -0.00009 3.04215 A1 2.24344 -0.00007 -0.00002 -0.00028 -0.00031 2.24313 A2 2.01864 0.00001 0.00001 0.00006 0.00007 2.01871 A3 2.02111 0.00005 0.00001 0.00023 0.00024 2.02134 A4 1.98821 0.00009 -0.00035 0.00001 -0.00035 1.98787 A5 2.19438 0.00001 -0.00011 0.00017 0.00006 2.19443 A6 2.10046 -0.00010 0.00048 -0.00012 0.00035 2.10082 A7 1.88109 0.00001 0.00009 0.00009 0.00018 1.88127 A8 1.92350 -0.00003 -0.00006 -0.00038 -0.00044 1.92306 A9 1.94291 0.00007 -0.00006 0.00057 0.00050 1.94341 A10 1.90381 0.00001 0.00011 0.00005 0.00017 1.90397 A11 1.90425 -0.00004 -0.00002 -0.00038 -0.00041 1.90384 A12 1.90770 -0.00001 -0.00005 0.00004 -0.00001 1.90769 A13 2.02725 -0.00004 -0.00016 -0.00037 -0.00054 2.02672 A14 2.31340 0.00005 0.00033 0.00054 0.00087 2.31427 A15 1.94251 -0.00001 -0.00016 -0.00014 -0.00031 1.94220 A16 2.13252 -0.00004 0.00013 -0.00002 0.00012 2.13263 A17 2.07756 0.00007 -0.00015 0.00011 -0.00004 2.07752 A18 2.07310 -0.00003 0.00002 -0.00008 -0.00007 2.07303 A19 2.19879 -0.00009 0.00041 0.00031 0.00072 2.19951 A20 1.83581 0.00003 0.00002 0.00021 0.00022 1.83603 A21 2.24853 0.00006 -0.00042 -0.00055 -0.00096 2.24756 A22 1.99188 -0.00004 -0.00004 0.00021 0.00016 1.99204 A23 1.93216 0.00007 0.00059 0.00017 0.00075 1.93291 A24 1.89211 -0.00009 0.00020 -0.00057 -0.00036 1.89176 A25 1.84385 -0.00004 -0.00053 -0.00043 -0.00093 1.84292 A26 1.92987 0.00012 -0.00003 0.00080 0.00076 1.93064 A27 1.87030 -0.00002 -0.00022 -0.00018 -0.00040 1.86990 A28 1.77086 0.00024 -0.00005 -0.00003 -0.00006 1.77079 A29 1.94282 0.00000 -0.00029 -0.00015 -0.00044 1.94238 A30 1.96533 -0.00015 0.00032 0.00018 0.00049 1.96582 A31 1.88342 -0.00010 -0.00044 -0.00014 -0.00059 1.88283 A32 1.94614 -0.00003 0.00023 0.00032 0.00054 1.94668 A33 1.94663 0.00005 0.00018 -0.00017 0.00002 1.94665 A34 1.75858 -0.00010 0.00016 -0.00079 -0.00061 1.75798 A35 1.97121 -0.00013 -0.00091 -0.00070 -0.00161 1.96959 A36 1.87831 -0.00004 -0.00011 -0.00019 -0.00030 1.87801 A37 2.00983 0.00036 0.00121 0.00180 0.00300 2.01283 A38 1.87587 -0.00004 -0.00050 -0.00092 -0.00142 1.87445 A39 1.95572 -0.00007 0.00009 0.00056 0.00065 1.95637 A40 1.97616 0.00058 -0.00039 0.00134 0.00094 1.97710 A41 1.86382 -0.00016 0.00027 -0.00083 -0.00053 1.86328 A42 1.91279 0.00006 0.00026 0.00082 0.00107 1.91386 A43 1.88267 -0.00021 0.00017 -0.00066 -0.00051 1.88217 A44 1.90106 -0.00022 -0.00058 -0.00032 -0.00089 1.90017 A45 1.92695 -0.00006 0.00030 -0.00040 -0.00010 1.92685 A46 2.08167 0.00001 -0.00006 0.00001 -0.00006 2.08161 A47 2.09964 -0.00003 0.00010 -0.00015 -0.00006 2.09958 A48 2.10089 0.00001 -0.00014 -0.00006 -0.00021 2.10068 A49 2.06602 -0.00001 0.00022 0.00020 0.00042 2.06644 A50 1.95329 0.00014 -0.00029 0.00004 -0.00025 1.95304 A51 1.81248 0.00003 0.00011 0.00006 0.00016 1.81264 A52 1.84567 -0.00015 0.00041 -0.00008 0.00032 1.84599 A53 2.21313 -0.00040 0.00168 0.00071 0.00239 2.21552 A54 2.22043 0.00054 -0.00177 -0.00075 -0.00253 2.21791 A55 1.88759 0.00003 0.00040 0.00002 0.00042 1.88800 A56 1.84081 0.00032 0.00123 0.00204 0.00327 1.84408 A57 1.96364 0.00000 -0.00019 0.00017 -0.00002 1.96362 A58 1.91858 -0.00002 -0.00013 0.00001 -0.00012 1.91847 A59 1.92520 0.00009 0.00020 0.00014 0.00041 1.92561 A60 2.07153 0.00006 -0.00110 -0.00004 -0.00113 2.07039 A61 1.85438 0.00004 -0.00033 0.00025 -0.00007 1.85431 A62 1.99038 -0.00003 0.00010 -0.00015 -0.00005 1.99034 A63 1.75351 -0.00002 0.00009 0.00011 0.00020 1.75371 A64 1.99932 -0.00005 0.00010 -0.00020 -0.00010 1.99921 A65 1.75891 0.00002 -0.00004 0.00007 0.00003 1.75894 A66 2.07378 0.00005 0.00002 -0.00000 0.00002 2.07380 D1 0.00281 -0.00006 0.00232 -0.00053 0.00180 0.00461 D2 -3.14001 0.00005 -0.00182 0.00265 0.00083 -3.13918 D3 0.00061 0.00003 -0.00178 0.00092 -0.00086 -0.00025 D4 -3.13976 -0.00008 0.00237 -0.00226 0.00011 -3.13965 D5 0.01197 -0.00010 0.00005 -0.00615 -0.00610 0.00587 D6 3.13596 -0.00006 0.00119 -0.00240 -0.00122 3.13474 D7 -0.01362 0.00003 0.00099 0.00289 0.00388 -0.00973 D8 -3.06493 0.00010 -0.00230 0.00437 0.00205 -3.06289 D9 -3.13865 -0.00002 -0.00008 -0.00064 -0.00071 -3.13935 D10 0.09322 0.00005 -0.00337 0.00084 -0.00254 0.09068 D11 -3.08380 -0.00003 0.00078 -0.00428 -0.00349 -3.08730 D12 1.12203 -0.00001 0.00106 -0.00399 -0.00294 1.11909 D13 -0.92478 0.00003 0.00087 -0.00353 -0.00266 -0.92744 D14 -1.00798 -0.00004 0.00093 -0.00437 -0.00343 -1.01141 D15 -3.08534 -0.00001 0.00122 -0.00408 -0.00287 -3.08821 D16 1.15104 0.00002 0.00103 -0.00363 -0.00260 1.14844 D17 1.11176 -0.00003 0.00078 -0.00420 -0.00341 1.10835 D18 -0.96559 -0.00001 0.00107 -0.00391 -0.00285 -0.96844 D19 -3.01240 0.00003 0.00087 -0.00345 -0.00258 -3.01498 D20 3.04014 -0.00011 -0.00382 -0.00434 -0.00815 3.03199 D21 0.95179 -0.00008 -0.00386 -0.00397 -0.00783 0.94396 D22 -1.13107 -0.00004 -0.00385 -0.00382 -0.00768 -1.13875 D23 -3.13593 -0.00004 -0.00007 -0.00229 -0.00236 -3.13830 D24 0.00251 0.00002 -0.00101 -0.00023 -0.00124 0.00127 D25 -0.00330 0.00006 0.00050 0.00219 0.00269 -0.00061 D26 3.13514 0.00011 -0.00044 0.00426 0.00382 3.13896 D27 0.00108 -0.00005 0.00158 0.00073 0.00231 0.00340 D28 3.13245 -0.00005 0.00215 -0.00206 0.00009 3.13254 D29 -3.13342 -0.00012 0.00113 -0.00282 -0.00169 -3.13511 D30 -0.00205 -0.00012 0.00169 -0.00561 -0.00392 -0.00597 D31 -3.13881 0.00004 -0.00164 0.00287 0.00122 -3.13759 D32 -0.00586 0.00014 -0.00109 0.00719 0.00609 0.00024 D33 -3.11884 0.00007 0.00025 0.00287 0.00313 -3.11572 D34 -0.02457 -0.00004 -0.00242 -0.00186 -0.00428 -0.02885 D35 0.02589 0.00001 0.00119 0.00081 0.00200 0.02789 D36 3.12016 -0.00009 -0.00148 -0.00392 -0.00540 3.11475 D37 -0.00426 0.00003 -0.00070 0.00013 -0.00057 -0.00483 D38 3.13429 0.00008 -0.00161 0.00212 0.00052 3.13481 D39 -0.00257 0.00002 -0.00029 -0.00101 -0.00130 -0.00386 D40 -3.13149 0.00003 -0.00100 0.00244 0.00145 -3.13005 D41 0.00874 0.00006 -0.00155 0.00173 0.00018 0.00892 D42 3.05956 -0.00007 0.00202 0.00035 0.00236 3.06192 D43 3.13972 0.00006 -0.00095 -0.00116 -0.00212 3.13760 D44 -0.09265 -0.00008 0.00261 -0.00254 0.00006 -0.09259 D45 -1.56760 -0.00003 0.00148 0.00093 0.00241 -1.56519 D46 2.71578 -0.00004 0.00213 0.00116 0.00329 2.71907 D47 0.51484 0.00001 0.00187 0.00137 0.00324 0.51808 D48 0.55912 0.00001 0.00182 0.00097 0.00279 0.56190 D49 -1.44069 -0.00000 0.00247 0.00120 0.00367 -1.43702 D50 2.64156 0.00005 0.00221 0.00140 0.00361 2.64517 D51 2.57705 0.00002 0.00126 0.00091 0.00218 2.57923 D52 0.57724 0.00001 0.00191 0.00115 0.00306 0.58030 D53 -1.62369 0.00006 0.00165 0.00135 0.00300 -1.62069 D54 1.94409 0.00002 -0.00345 0.00119 -0.00226 1.94183 D55 -0.22065 0.00005 -0.00341 0.00111 -0.00229 -0.22295 D56 -2.27894 -0.00006 -0.00301 0.00050 -0.00252 -2.28145 D57 -0.65483 0.00001 0.00031 -0.00243 -0.00213 -0.65696 D58 -2.80831 -0.00029 -0.00079 -0.00374 -0.00453 -2.81283 D59 1.30700 -0.00009 -0.00021 -0.00385 -0.00405 1.30294 D60 1.38872 0.00009 -0.00021 -0.00267 -0.00289 1.38583 D61 -0.76476 -0.00022 -0.00131 -0.00397 -0.00528 -0.77004 D62 -2.93265 -0.00002 -0.00073 -0.00408 -0.00481 -2.93745 D63 -2.75090 0.00006 -0.00014 -0.00277 -0.00292 -2.75382 D64 1.37881 -0.00024 -0.00124 -0.00407 -0.00531 1.37350 D65 -0.78907 -0.00004 -0.00065 -0.00418 -0.00484 -0.79391 D66 -1.25273 0.00014 0.00889 0.00428 0.01318 -1.23954 D67 3.10177 -0.00009 0.00933 0.00447 0.01379 3.11556 D68 0.95849 -0.00001 0.00923 0.00428 0.01350 0.97199 D69 2.62353 -0.00014 -0.00217 0.00232 0.00015 2.62368 D70 0.55408 -0.00011 -0.00233 0.00291 0.00058 0.55466 D71 -1.53338 0.00002 -0.00300 0.00342 0.00042 -1.53296 D72 -1.53311 -0.00018 -0.00255 0.00187 -0.00068 -1.53379 D73 2.68063 -0.00015 -0.00271 0.00245 -0.00025 2.68038 D74 0.59316 -0.00002 -0.00337 0.00297 -0.00041 0.59276 D75 0.65984 -0.00004 -0.00196 0.00317 0.00121 0.66105 D76 -1.40961 -0.00001 -0.00212 0.00375 0.00164 -1.40797 D77 2.78611 0.00012 -0.00278 0.00427 0.00148 2.78760 D78 -3.12564 0.00003 -0.01164 -0.01238 -0.02401 3.13353 D79 1.15029 0.00001 -0.01204 -0.01209 -0.02413 1.12617 D80 -1.00081 -0.00016 -0.01239 -0.01272 -0.02511 -1.02592 D81 -2.45285 0.00017 0.01245 0.00988 0.02232 -2.43053 D82 0.79792 0.00030 0.00829 0.01160 0.01988 0.81780 D83 -0.39435 0.00018 0.01267 0.00920 0.02188 -0.37247 D84 2.85642 0.00031 0.00850 0.01093 0.01944 2.87587 D85 1.69751 -0.00014 0.01280 0.00815 0.02096 1.71846 D86 -1.33491 -0.00001 0.00864 0.00988 0.01852 -1.31639 D87 -0.21320 0.00002 0.00371 -0.00259 0.00111 -0.21209 D88 -2.34266 -0.00046 0.00393 -0.00335 0.00058 -2.34208 D89 1.86510 -0.00003 0.00435 -0.00233 0.00203 1.86712 D90 0.99866 0.00008 0.00065 0.00086 0.00151 1.00017 D91 -3.06531 0.00002 0.00059 0.00070 0.00129 -3.06403 D92 -0.82681 0.00006 0.00075 0.00068 0.00143 -0.82538 D93 1.77677 0.00003 0.00047 -0.00012 0.00035 1.77712 D94 -0.43709 0.00007 0.00052 0.00001 0.00054 -0.43655 D95 -2.68487 0.00003 0.00047 0.00009 0.00055 -2.68432 D96 -3.13541 -0.00003 -0.00284 -0.00215 -0.00498 -3.14039 D97 1.24616 -0.00008 -0.00251 -0.00246 -0.00497 1.24119 D98 -0.95262 -0.00005 -0.00261 -0.00226 -0.00487 -0.95749 Item Value Threshold Converged? Maximum Force 0.000717 0.002500 YES RMS Force 0.000147 0.001667 YES Maximum Displacement 0.073879 0.010000 NO RMS Displacement 0.015633 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.361441 0.000000 3 C 6.906216 4.378130 0.000000 4 C 2.669920 2.121545 5.860118 0.000000 5 C 2.307223 3.518574 7.101608 1.411204 0.000000 6 C 2.224683 2.203574 5.121307 1.397742 2.383718 7 C 6.459445 4.057424 1.522103 5.580602 6.872294 8 C 5.928055 4.681136 2.574254 5.724164 6.855018 9 C 4.394122 3.757587 3.206469 4.376587 5.408604 10 C 4.419562 2.553552 3.356592 3.642444 4.888602 11 N 3.537217 4.284016 8.063551 2.417607 1.350225 12 N 1.338006 4.436641 7.547313 2.378101 1.348081 13 N 1.338853 3.524759 5.727344 2.445190 2.816410 14 N 4.030575 1.312607 5.482705 1.381767 2.557424 15 N 3.564834 1.384598 4.045379 2.205715 3.523419 16 O 6.477115 5.415211 3.767924 6.452150 7.565017 17 O 4.001709 4.641993 4.543448 4.764971 5.544090 18 O 9.694897 5.941777 3.850846 7.777070 9.033051 19 O 7.983436 4.987034 3.103781 6.321164 7.392061 20 O 9.715466 6.849431 3.233525 8.382546 9.548253 21 O 5.694027 2.782156 2.439139 4.468956 5.828568 22 O 7.764506 4.488463 1.442616 6.263948 7.571248 23 P 8.786870 5.550256 2.626381 7.193133 8.405458 24 H 1.087263 5.395363 7.583569 3.756913 3.270104 25 H 5.420124 1.079562 4.052930 3.176481 4.551800 26 H 7.624697 5.445483 1.096273 6.817381 8.001734 27 H 6.174715 3.952277 1.094936 5.165835 6.316795 28 H 7.425121 4.794232 2.138043 6.476508 7.806997 29 H 6.405144 5.496042 2.687008 6.405802 7.452046 30 H 4.218349 3.683813 2.967231 4.133140 5.093703 31 H 4.624773 3.113422 4.249914 4.062003 5.230866 32 H 3.841377 5.270739 8.956995 3.321621 2.042168 33 H 4.354456 4.098502 8.022148 2.630648 2.052221 34 H 7.431569 6.139428 3.905975 7.322982 8.474190 35 H 3.030774 4.365579 5.058442 4.085804 4.707527 36 H 9.262207 5.293156 3.966568 7.184688 8.453537 37 H 8.542610 5.824765 3.812688 6.987454 7.956646 6 7 8 9 10 6 C 0.000000 7 C 4.639263 0.000000 8 C 4.522868 1.544957 0.000000 9 C 3.094351 2.384406 1.535002 0.000000 10 C 2.549926 2.344383 2.374469 1.548324 0.000000 11 N 3.645381 7.949749 8.074721 6.671895 6.055109 12 N 2.681942 7.234091 6.924204 5.400584 5.188165 13 N 1.346158 5.164573 4.632302 3.101976 3.111730 14 N 2.294520 5.301083 5.813343 4.708115 3.669422 15 N 1.378804 3.466183 3.669237 2.520682 1.469180 16 O 5.185379 2.444787 1.415085 2.385868 2.910494 17 O 3.372262 3.645149 2.439495 1.391451 2.485289 18 O 7.651410 4.822235 6.271641 6.793006 6.307019 19 O 6.234075 4.444835 5.551799 5.664908 5.501118 20 O 7.964168 4.593476 5.640772 6.389407 6.513430 21 O 3.654579 1.441535 2.379516 2.379403 1.414628 22 O 5.779843 2.395754 3.804492 4.385102 4.096574 23 P 6.894345 3.917281 5.186795 5.719014 5.551729 24 H 3.212408 7.101188 6.364869 4.867246 5.135759 25 H 3.226982 3.783057 4.727056 4.130445 2.825360 26 H 6.004141 2.161030 2.813935 3.738682 4.207971 27 H 4.503135 2.174659 2.873992 3.000890 3.257886 28 H 5.563718 1.096202 2.186607 3.305568 3.124012 29 H 5.212380 2.214099 1.099214 2.191644 3.346289 30 H 2.998227 2.700081 2.144689 1.103908 2.153615 31 H 2.960043 2.995700 2.841768 2.177603 1.096553 32 H 4.425788 8.847320 8.877172 7.429578 6.914454 33 H 4.004347 7.971701 8.285695 6.975021 6.197928 34 H 6.091885 2.692575 1.949040 3.234908 3.724342 35 H 2.713860 4.271008 3.265928 1.910121 2.664338 36 H 7.159007 4.745396 6.245220 6.615521 5.929008 37 H 6.937569 5.243608 6.243298 6.363440 6.340540 11 12 13 14 15 11 N 0.000000 12 N 2.322255 0.000000 13 N 4.165800 2.411266 0.000000 14 N 3.068339 3.718310 3.589946 0.000000 15 N 4.622934 4.038883 2.457253 2.261077 0.000000 16 O 8.821404 7.556107 5.174177 6.575951 4.357229 17 O 6.882273 5.215124 2.825752 5.407582 3.270907 18 O 9.545798 9.915191 8.676612 6.788891 6.488829 19 O 7.916302 8.157311 7.132651 5.603784 5.382886 20 O 10.252851 10.153928 8.679086 7.748964 6.941980 21 O 6.854084 6.330473 4.423921 4.076794 2.330905 22 O 8.370101 8.230345 6.622747 5.574880 4.579875 23 P 9.054988 9.127580 7.760251 6.435939 5.819359 24 H 4.378489 2.057297 2.059721 5.116895 4.484563 25 H 5.199000 5.513040 4.507135 2.131543 2.143342 26 H 8.993421 8.346255 6.455910 6.525541 5.011949 27 H 7.253295 6.747062 5.098694 4.893059 3.615474 28 H 8.859915 8.204500 6.108730 6.086926 4.321526 29 H 8.670818 7.434164 5.188785 6.560395 4.493342 30 H 6.301403 5.116521 3.062239 4.487573 2.594908 31 H 6.406824 5.446618 3.350567 4.154390 2.098355 32 H 1.008147 2.510455 4.718559 4.073101 5.515703 33 H 1.007765 3.239872 4.776249 2.793237 4.731959 34 H 9.711017 8.501245 6.126570 7.351599 5.182361 35 H 6.056154 4.273577 1.917132 4.920790 2.995240 36 H 8.911861 9.409590 8.270065 6.103314 5.986473 37 H 8.422615 8.683813 7.767792 6.335928 6.192520 16 17 18 19 20 16 O 0.000000 17 O 2.697649 0.000000 18 O 7.190194 8.182515 0.000000 19 O 6.809368 6.994269 2.586726 0.000000 20 O 6.709192 7.685519 2.585229 2.609110 0.000000 21 O 3.026878 3.602461 5.031534 4.635481 5.421154 22 O 4.801453 5.763401 2.473064 2.493273 2.655059 23 P 6.276776 7.088572 1.607242 1.626472 1.473405 24 H 6.821430 4.195595 10.583097 8.814482 10.422821 25 H 5.432173 5.187453 5.097274 4.548943 6.289469 26 H 3.944574 4.942064 4.195380 3.520722 2.888262 27 H 4.228520 4.316876 4.233087 2.772149 3.595391 28 H 2.550557 4.424630 4.756769 4.946112 4.654766 29 H 2.086303 2.884487 6.480797 5.592035 5.398475 30 H 3.316804 2.076082 6.504174 5.006459 5.942776 31 H 2.831894 2.608828 7.081505 6.513493 7.405750 32 H 9.605969 7.512892 10.501722 8.786951 11.135811 33 H 9.059364 7.351899 9.103723 7.614355 10.028679 34 H 0.969682 3.611768 7.136717 7.001689 6.538367 35 H 3.614765 0.985870 8.544031 7.187199 8.177179 36 H 7.121169 7.997776 0.971625 2.766766 3.417304 37 H 7.543704 7.648465 3.096259 0.971511 2.648496 21 22 23 24 25 21 O 0.000000 22 O 2.864579 0.000000 23 P 4.408358 1.609835 0.000000 24 H 6.467154 8.557671 9.588831 0.000000 25 H 2.503735 3.854865 4.918365 6.437451 0.000000 26 H 3.385141 2.077837 2.823070 8.204008 5.149061 27 H 2.685339 2.076733 2.908117 6.863466 3.832723 28 H 2.052057 2.566042 4.079193 8.059033 4.342979 29 H 3.313996 4.059998 5.215031 6.741419 5.564583 30 H 2.776500 4.187984 5.300519 4.729800 4.122575 31 H 2.070032 4.919934 6.449193 5.261694 3.367297 32 H 7.785348 9.317411 9.973950 4.490932 6.202150 33 H 6.817796 8.153964 8.763574 5.273082 4.872073 34 H 3.543557 4.846265 6.260334 7.770516 6.027158 35 H 3.966358 6.208216 7.479975 3.222886 5.085763 36 H 4.674500 2.558510 2.173218 10.199704 4.382893 37 H 5.538116 3.320902 2.160087 9.331736 5.454925 26 27 28 29 30 26 H 0.000000 27 H 1.787249 0.000000 28 H 2.511694 3.060054 0.000000 29 H 2.518395 2.930457 2.779746 0.000000 30 H 3.484821 2.413848 3.761184 2.409914 0.000000 31 H 5.039989 4.294597 3.505936 3.893250 3.044160 32 H 9.853575 8.111767 9.779366 9.432147 7.042201 33 H 8.997781 7.251669 8.828276 8.922379 6.604458 34 H 3.881875 4.557075 2.448895 2.308914 4.052280 35 H 5.566451 4.659046 5.131512 3.726872 2.288435 36 H 4.535868 4.278436 4.722776 6.606009 6.376055 37 H 4.024382 3.421877 5.749365 6.147254 5.612775 31 32 33 34 35 31 H 0.000000 32 H 7.230107 0.000000 33 H 6.579984 1.748991 0.000000 34 H 3.670870 10.516107 9.908258 0.000000 35 H 2.795946 6.629834 6.600775 4.553634 0.000000 36 H 6.655947 9.883595 8.416549 7.159605 8.287588 37 H 7.379440 9.240992 8.132577 7.707264 7.829438 36 37 36 H 0.000000 37 H 3.441866 0.000000 Framework group C1[X(C10H14N5O7P)] Deg. of freedom 105 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.485515 0.376964 -1.062384 2 6 0 1.165634 -1.125886 1.333863 3 6 0 -2.386415 0.702602 -0.457114 4 6 0 3.038751 -1.354996 0.364381 5 6 0 4.273016 -1.750086 -0.194179 6 6 0 2.648254 -0.034877 0.122552 7 6 0 -1.656005 1.660035 0.473810 8 6 0 -0.874705 2.776349 -0.254411 9 6 0 0.494244 2.110873 -0.452779 10 6 0 0.629623 1.328521 0.876471 11 7 0 4.765850 -2.997671 -0.040058 12 7 0 4.984705 -0.854770 -0.907781 13 7 0 3.336750 0.876515 -0.589824 14 7 0 2.099149 -2.024620 1.124665 15 7 0 1.427798 0.101631 0.749411 16 8 0 -0.692486 3.904424 0.580280 17 8 0 1.508691 3.027959 -0.709659 18 8 0 -4.686332 -2.065259 0.913414 19 8 0 -3.047868 -2.265598 -1.078182 20 8 0 -5.162567 -0.748165 -1.259573 21 8 0 -0.678458 0.956197 1.265665 22 8 0 -3.123402 -0.230317 0.359988 23 15 0 -4.117072 -1.270655 -0.362429 24 1 0 5.094558 1.061883 -1.647272 25 1 0 0.254422 -1.281378 1.891511 26 1 0 -3.088412 1.254860 -1.092745 27 1 0 -1.684907 0.148325 -1.089213 28 1 0 -2.385882 2.090374 1.169328 29 1 0 -1.331076 3.054626 -1.214910 30 1 0 0.390361 1.368806 -1.263432 31 1 0 1.086545 1.971627 1.638092 32 1 0 5.663035 -3.225985 -0.439174 33 1 0 4.264172 -3.678348 0.508201 34 1 0 -1.550981 4.341927 0.689186 35 1 0 2.331089 2.493711 -0.810551 36 1 0 -3.982868 -2.339967 1.524748 37 1 0 -3.451851 -2.679157 -1.858951 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3584634 0.1359393 0.1079336 377 basis functions, 724 primitive gaussians, 377 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2225.5102081397 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1531.23458797 A.U. after 10 cycles Convg = 0.9812D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000601920 RMS 0.000119258 Step number 18 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.00D+00 RLast= 7.61D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00156 0.00218 0.00287 0.00448 0.01300 Eigenvalues --- 0.01605 0.01961 0.02116 0.02189 0.02228 Eigenvalues --- 0.02312 0.02342 0.02370 0.02620 0.02843 Eigenvalues --- 0.02868 0.02923 0.03144 0.03684 0.04181 Eigenvalues --- 0.04541 0.04665 0.05102 0.05280 0.05328 Eigenvalues --- 0.05486 0.05520 0.05578 0.05653 0.05716 Eigenvalues --- 0.05887 0.06066 0.06260 0.07276 0.07756 Eigenvalues --- 0.09418 0.10359 0.11578 0.13372 0.13823 Eigenvalues --- 0.14178 0.14393 0.14936 0.15983 0.15993 Eigenvalues --- 0.16000 0.16004 0.16005 0.16099 0.16144 Eigenvalues --- 0.16926 0.17402 0.18184 0.18631 0.21026 Eigenvalues --- 0.21389 0.22016 0.22105 0.23559 0.23887 Eigenvalues --- 0.24391 0.25004 0.25028 0.25127 0.26012 Eigenvalues --- 0.26503 0.27601 0.28056 0.29286 0.33906 Eigenvalues --- 0.34051 0.34105 0.34197 0.34226 0.34292 Eigenvalues --- 0.36976 0.38388 0.39466 0.39884 0.41398 Eigenvalues --- 0.42823 0.43298 0.44098 0.44946 0.47051 Eigenvalues --- 0.49346 0.50306 0.50997 0.51157 0.51514 Eigenvalues --- 0.52208 0.53119 0.54421 0.55397 0.56858 Eigenvalues --- 0.61248 0.63117 0.64985 0.65463 0.69931 Eigenvalues --- 0.77254 0.84552 0.93958 0.99624 1.02880 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.370 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.19091 0.02788 -0.44583 0.22704 Cosine: 0.853 > 0.500 Length: 1.253 GDIIS step was calculated using 4 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.01671869 RMS(Int)= 0.00004746 Iteration 2 RMS(Cart)= 0.00009004 RMS(Int)= 0.00000627 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000627 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52847 -0.00004 0.00002 -0.00002 -0.00001 2.52846 R2 2.53007 -0.00004 0.00006 -0.00006 0.00000 2.53007 R3 2.05463 0.00020 -0.00001 0.00022 0.00020 2.05483 R4 2.48047 -0.00018 0.00007 -0.00011 -0.00004 2.48043 R5 2.61651 0.00028 -0.00008 0.00032 0.00023 2.61674 R6 2.04008 0.00016 -0.00002 0.00013 0.00011 2.04018 R7 2.87636 0.00009 0.00008 0.00011 0.00019 2.87655 R8 2.72615 0.00010 0.00001 0.00005 0.00006 2.72621 R9 2.07166 0.00003 0.00001 0.00005 0.00006 2.07171 R10 2.06913 -0.00002 -0.00004 -0.00004 -0.00009 2.06904 R11 2.66679 0.00003 0.00006 0.00005 0.00011 2.66690 R12 2.64135 -0.00003 0.00007 -0.00011 -0.00003 2.64132 R13 2.61116 0.00022 -0.00017 0.00020 0.00002 2.61119 R14 2.55156 0.00022 0.00001 0.00020 0.00021 2.55176 R15 2.54750 -0.00004 0.00001 -0.00000 0.00001 2.54751 R16 2.54387 -0.00006 0.00000 -0.00016 -0.00015 2.54372 R17 2.60556 0.00028 -0.00021 0.00005 -0.00016 2.60540 R18 2.91955 -0.00039 -0.00027 -0.00076 -0.00103 2.91851 R19 2.72411 0.00022 0.00020 0.00043 0.00063 2.72474 R20 2.07152 -0.00002 -0.00006 0.00005 -0.00001 2.07151 R21 2.90073 0.00007 -0.00042 0.00041 -0.00001 2.90072 R22 2.67412 0.00029 0.00028 0.00045 0.00073 2.67485 R23 2.07721 -0.00003 -0.00006 -0.00006 -0.00012 2.07709 R24 2.92591 0.00027 0.00012 0.00028 0.00040 2.92631 R25 2.62946 -0.00022 -0.00078 -0.00005 -0.00083 2.62863 R26 2.08608 0.00011 0.00043 0.00032 0.00074 2.08683 R27 2.77635 -0.00015 -0.00019 -0.00038 -0.00058 2.77577 R28 2.67326 0.00010 0.00013 0.00028 0.00041 2.67367 R29 2.07219 0.00003 -0.00004 0.00010 0.00006 2.07225 R30 1.90512 0.00024 -0.00005 0.00019 0.00014 1.90526 R31 1.90440 0.00025 -0.00007 0.00020 0.00013 1.90453 R32 1.83243 -0.00001 -0.00003 0.00002 -0.00001 1.83243 R33 1.86302 -0.00002 -0.00005 0.00019 0.00014 1.86317 R34 3.03725 -0.00060 -0.00040 -0.00061 -0.00101 3.03624 R35 1.83611 0.00028 -0.00032 0.00014 -0.00018 1.83593 R36 3.07359 -0.00044 -0.00019 -0.00039 -0.00059 3.07300 R37 1.83589 0.00038 -0.00029 0.00022 -0.00007 1.83582 R38 2.78433 0.00031 -0.00010 0.00017 0.00007 2.78440 R39 3.04215 -0.00041 -0.00035 -0.00047 -0.00082 3.04133 A1 2.24313 -0.00001 -0.00005 -0.00016 -0.00021 2.24292 A2 2.01871 -0.00001 -0.00006 0.00007 0.00001 2.01872 A3 2.02134 0.00002 0.00010 0.00009 0.00020 2.02154 A4 1.98787 0.00003 -0.00011 -0.00001 -0.00012 1.98774 A5 2.19443 0.00006 0.00006 0.00032 0.00039 2.19482 A6 2.10082 -0.00009 0.00002 -0.00031 -0.00028 2.10053 A7 1.88127 -0.00002 0.00018 -0.00011 0.00007 1.88135 A8 1.92306 -0.00005 -0.00001 -0.00056 -0.00057 1.92248 A9 1.94341 0.00008 -0.00013 0.00083 0.00070 1.94411 A10 1.90397 0.00002 0.00011 -0.00016 -0.00005 1.90392 A11 1.90384 -0.00002 -0.00011 -0.00002 -0.00013 1.90371 A12 1.90769 -0.00001 -0.00004 0.00002 -0.00002 1.90766 A13 2.02672 -0.00006 -0.00014 -0.00031 -0.00045 2.02626 A14 2.31427 0.00005 0.00020 0.00044 0.00064 2.31490 A15 1.94220 0.00001 -0.00006 -0.00013 -0.00019 1.94201 A16 2.13263 -0.00003 -0.00003 -0.00004 -0.00006 2.13257 A17 2.07752 0.00004 0.00005 0.00006 0.00011 2.07763 A18 2.07303 -0.00002 -0.00002 -0.00003 -0.00005 2.07298 A19 2.19951 0.00001 0.00013 0.00035 0.00048 2.19999 A20 1.83603 -0.00000 0.00001 0.00021 0.00022 1.83625 A21 2.24756 -0.00001 -0.00014 -0.00055 -0.00069 2.24688 A22 1.99204 -0.00003 0.00009 -0.00012 -0.00005 1.99199 A23 1.93291 0.00002 0.00018 -0.00037 -0.00019 1.93272 A24 1.89176 -0.00007 -0.00019 -0.00061 -0.00080 1.89096 A25 1.84292 0.00001 -0.00017 0.00028 0.00012 1.84304 A26 1.93064 0.00009 0.00029 0.00053 0.00082 1.93145 A27 1.86990 -0.00001 -0.00020 0.00035 0.00015 1.87005 A28 1.77079 0.00018 -0.00004 0.00102 0.00100 1.77179 A29 1.94238 -0.00001 -0.00010 -0.00029 -0.00039 1.94199 A30 1.96582 -0.00008 0.00028 -0.00014 0.00014 1.96596 A31 1.88283 -0.00007 -0.00037 -0.00005 -0.00042 1.88241 A32 1.94668 -0.00003 0.00023 0.00011 0.00034 1.94702 A33 1.94665 0.00002 -0.00002 -0.00052 -0.00054 1.94611 A34 1.75798 -0.00008 -0.00032 -0.00047 -0.00077 1.75721 A35 1.96959 0.00005 -0.00059 0.00027 -0.00033 1.96927 A36 1.87801 -0.00003 -0.00001 -0.00042 -0.00044 1.87757 A37 2.01283 0.00011 0.00105 0.00131 0.00236 2.01519 A38 1.87445 0.00003 -0.00073 -0.00058 -0.00131 1.87314 A39 1.95637 -0.00008 0.00046 -0.00025 0.00021 1.95658 A40 1.97710 0.00022 0.00062 0.00063 0.00124 1.97834 A41 1.86328 -0.00007 -0.00069 -0.00021 -0.00088 1.86241 A42 1.91386 0.00006 0.00066 -0.00002 0.00064 1.91450 A43 1.88217 -0.00004 -0.00038 -0.00011 -0.00050 1.88166 A44 1.90017 -0.00013 -0.00028 -0.00030 -0.00058 1.89959 A45 1.92685 -0.00004 0.00004 0.00001 0.00004 1.92689 A46 2.08161 0.00001 0.00002 -0.00005 -0.00004 2.08158 A47 2.09958 -0.00002 -0.00007 -0.00012 -0.00020 2.09938 A48 2.10068 0.00001 -0.00003 -0.00003 -0.00006 2.10062 A49 2.06644 -0.00002 0.00005 0.00012 0.00017 2.06660 A50 1.95304 0.00004 -0.00004 -0.00005 -0.00009 1.95295 A51 1.81264 0.00005 0.00006 0.00010 0.00016 1.81280 A52 1.84599 -0.00009 0.00007 -0.00016 -0.00008 1.84591 A53 2.21552 -0.00019 0.00007 0.00037 0.00044 2.21596 A54 2.21791 0.00026 -0.00031 -0.00050 -0.00079 2.21712 A55 1.88800 -0.00006 0.00013 -0.00029 -0.00015 1.88785 A56 1.84408 0.00006 -0.00008 0.00280 0.00272 1.84681 A57 1.96362 0.00006 0.00008 0.00043 0.00052 1.96414 A58 1.91847 -0.00000 0.00007 -0.00008 -0.00000 1.91846 A59 1.92561 -0.00000 -0.00001 0.00011 0.00015 1.92576 A60 2.07039 0.00024 -0.00007 0.00059 0.00052 2.07091 A61 1.85431 0.00007 0.00002 0.00023 0.00025 1.85456 A62 1.99034 -0.00002 -0.00010 -0.00010 -0.00020 1.99013 A63 1.75371 -0.00005 0.00014 -0.00006 0.00007 1.75378 A64 1.99921 -0.00005 -0.00009 -0.00015 -0.00024 1.99898 A65 1.75894 0.00000 0.00004 -0.00001 0.00003 1.75897 A66 2.07380 0.00005 0.00003 0.00013 0.00016 2.07396 D1 0.00461 -0.00010 -0.00112 0.00014 -0.00098 0.00362 D2 -3.13918 0.00006 0.00199 -0.00068 0.00131 -3.13787 D3 -0.00025 0.00007 0.00139 -0.00032 0.00106 0.00081 D4 -3.13965 -0.00009 -0.00173 0.00049 -0.00123 -3.14088 D5 0.00587 0.00019 0.00128 0.00200 0.00328 0.00915 D6 3.13474 0.00005 0.00018 0.00177 0.00197 3.13671 D7 -0.00973 -0.00015 -0.00156 -0.00046 -0.00202 -0.01176 D8 -3.06289 -0.00003 -0.00011 0.00290 0.00281 -3.06007 D9 -3.13935 -0.00002 -0.00053 -0.00026 -0.00080 -3.14015 D10 0.09068 0.00010 0.00091 0.00310 0.00404 0.09472 D11 -3.08730 0.00000 -0.00354 0.00301 -0.00053 -3.08783 D12 1.11909 -0.00000 -0.00351 0.00300 -0.00051 1.11858 D13 -0.92744 0.00004 -0.00325 0.00314 -0.00011 -0.92755 D14 -1.01141 -0.00002 -0.00331 0.00243 -0.00087 -1.01229 D15 -3.08821 -0.00002 -0.00327 0.00242 -0.00086 -3.08907 D16 1.14844 0.00002 -0.00302 0.00256 -0.00046 1.14799 D17 1.10835 -0.00001 -0.00345 0.00262 -0.00083 1.10753 D18 -0.96844 -0.00001 -0.00341 0.00261 -0.00081 -0.96925 D19 -3.01498 0.00003 -0.00316 0.00275 -0.00041 -3.01538 D20 3.03199 -0.00012 -0.00094 -0.00418 -0.00512 3.02686 D21 0.94396 -0.00006 -0.00110 -0.00335 -0.00444 0.93952 D22 -1.13875 -0.00005 -0.00105 -0.00326 -0.00431 -1.14305 D23 -3.13830 0.00006 -0.00022 0.00151 0.00129 -3.13701 D24 0.00127 0.00003 -0.00006 -0.00010 -0.00016 0.00111 D25 -0.00061 -0.00002 0.00013 -0.00019 -0.00007 -0.00068 D26 3.13896 -0.00005 0.00028 -0.00180 -0.00152 3.13744 D27 0.00340 -0.00006 0.00045 -0.00012 0.00033 0.00373 D28 3.13254 0.00001 -0.00011 0.00125 0.00113 3.13367 D29 -3.13511 0.00000 0.00017 0.00122 0.00140 -3.13371 D30 -0.00597 0.00007 -0.00039 0.00259 0.00220 -0.00376 D31 -3.13759 -0.00008 -0.00085 -0.00118 -0.00203 -3.13962 D32 0.00024 -0.00016 -0.00052 -0.00282 -0.00334 -0.00310 D33 -3.11572 0.00004 0.00046 0.00120 0.00166 -3.11406 D34 -0.02885 -0.00007 -0.00121 -0.00301 -0.00422 -0.03307 D35 0.02789 0.00007 0.00031 0.00280 0.00311 0.03100 D36 3.11475 -0.00004 -0.00136 -0.00141 -0.00277 3.11198 D37 -0.00483 0.00004 0.00035 0.00009 0.00044 -0.00439 D38 3.13481 0.00001 0.00050 -0.00146 -0.00096 3.13385 D39 -0.00386 0.00002 -0.00101 0.00030 -0.00071 -0.00458 D40 -3.13005 -0.00007 -0.00032 -0.00140 -0.00171 -3.13176 D41 0.00892 0.00004 0.00109 -0.00128 -0.00019 0.00873 D42 3.06192 -0.00011 -0.00039 -0.00459 -0.00495 3.05697 D43 3.13760 0.00011 0.00051 0.00015 0.00066 3.13826 D44 -0.09259 -0.00004 -0.00097 -0.00316 -0.00410 -0.09669 D45 -1.56519 -0.00002 -0.00031 -0.00280 -0.00311 -1.56830 D46 2.71907 -0.00004 0.00018 -0.00317 -0.00299 2.71608 D47 0.51808 0.00001 0.00007 -0.00213 -0.00206 0.51602 D48 0.56190 -0.00001 -0.00016 -0.00314 -0.00330 0.55861 D49 -1.43702 -0.00002 0.00033 -0.00350 -0.00318 -1.44020 D50 2.64517 0.00002 0.00022 -0.00246 -0.00225 2.64293 D51 2.57923 0.00002 -0.00034 -0.00231 -0.00265 2.57657 D52 0.58030 0.00001 0.00014 -0.00268 -0.00253 0.57777 D53 -1.62069 0.00005 0.00003 -0.00164 -0.00160 -1.62229 D54 1.94183 0.00003 0.00191 0.00446 0.00637 1.94820 D55 -0.22295 0.00005 0.00181 0.00465 0.00646 -0.21648 D56 -2.28145 -0.00005 0.00166 0.00374 0.00539 -2.27606 D57 -0.65696 -0.00000 -0.00140 0.00077 -0.00063 -0.65759 D58 -2.81283 -0.00011 -0.00216 -0.00065 -0.00281 -2.81564 D59 1.30294 -0.00002 -0.00234 -0.00021 -0.00255 1.30040 D60 1.38583 0.00004 -0.00167 0.00090 -0.00078 1.38505 D61 -0.77004 -0.00007 -0.00243 -0.00052 -0.00295 -0.77300 D62 -2.93745 0.00003 -0.00261 -0.00008 -0.00269 -2.94014 D63 -2.75382 0.00001 -0.00181 0.00029 -0.00152 -2.75534 D64 1.37350 -0.00010 -0.00257 -0.00113 -0.00370 1.36980 D65 -0.79391 -0.00001 -0.00275 -0.00068 -0.00344 -0.79735 D66 -1.23954 0.00007 0.00087 0.00108 0.00195 -1.23759 D67 3.11556 -0.00009 0.00116 0.00004 0.00120 3.11675 D68 0.97199 -0.00003 0.00115 0.00026 0.00141 0.97340 D69 2.62368 -0.00004 0.00179 0.00176 0.00355 2.62723 D70 0.55466 -0.00007 0.00236 0.00167 0.00403 0.55869 D71 -1.53296 -0.00001 0.00234 0.00179 0.00413 -1.52883 D72 -1.53379 0.00003 0.00140 0.00245 0.00385 -1.52994 D73 2.68038 0.00000 0.00197 0.00236 0.00433 2.68470 D74 0.59276 0.00006 0.00195 0.00248 0.00443 0.59719 D75 0.66105 0.00002 0.00218 0.00261 0.00479 0.66584 D76 -1.40797 -0.00000 0.00275 0.00252 0.00526 -1.40271 D77 2.78760 0.00005 0.00274 0.00264 0.00537 2.79296 D78 3.13353 0.00006 -0.00842 -0.00636 -0.01478 3.11876 D79 1.12617 0.00005 -0.00831 -0.00685 -0.01516 1.11101 D80 -1.02592 -0.00001 -0.00853 -0.00690 -0.01543 -1.04136 D81 -2.43053 0.00004 0.00339 0.00365 0.00704 -2.42349 D82 0.81780 0.00021 0.00515 0.00767 0.01282 0.83062 D83 -0.37247 0.00005 0.00266 0.00369 0.00636 -0.36611 D84 2.87587 0.00022 0.00441 0.00772 0.01214 2.88800 D85 1.71846 -0.00009 0.00232 0.00347 0.00579 1.72426 D86 -1.31639 0.00008 0.00408 0.00749 0.01157 -1.30481 D87 -0.21209 -0.00003 -0.00259 -0.00415 -0.00675 -0.21884 D88 -2.34208 -0.00022 -0.00273 -0.00472 -0.00745 -2.34953 D89 1.86712 -0.00002 -0.00218 -0.00430 -0.00648 1.86065 D90 1.00017 0.00006 0.00015 0.00062 0.00077 1.00094 D91 -3.06403 0.00004 -0.00003 0.00054 0.00051 -3.06351 D92 -0.82538 0.00006 0.00005 0.00060 0.00064 -0.82474 D93 1.77712 0.00006 -0.00071 -0.00024 -0.00095 1.77617 D94 -0.43655 0.00006 -0.00053 -0.00019 -0.00072 -0.43727 D95 -2.68432 0.00002 -0.00055 -0.00025 -0.00079 -2.68511 D96 -3.14039 0.00001 -0.00093 -0.00117 -0.00210 3.14069 D97 1.24119 -0.00005 -0.00099 -0.00140 -0.00239 1.23880 D98 -0.95749 -0.00002 -0.00093 -0.00127 -0.00220 -0.95970 Item Value Threshold Converged? Maximum Force 0.000602 0.002500 YES RMS Force 0.000119 0.001667 YES Maximum Displacement 0.068167 0.010000 NO RMS Displacement 0.016704 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.361482 0.000000 3 C 6.931341 4.383961 0.000000 4 C 2.670279 2.121670 5.878784 0.000000 5 C 2.307337 3.518846 7.125196 1.411264 0.000000 6 C 2.224549 2.203537 5.138799 1.397724 2.383418 7 C 6.469264 4.058685 1.522204 5.587673 6.881375 8 C 5.936061 4.680503 2.573841 5.728617 6.861277 9 C 4.402429 3.756795 3.209119 4.380761 5.414278 10 C 4.417793 2.553670 3.360377 3.641861 4.887568 11 N 3.537369 4.284620 8.087230 2.417715 1.350334 12 N 1.338001 4.436710 7.573472 2.378230 1.348084 13 N 1.338854 3.524524 5.747869 2.445401 2.816371 14 N 4.030844 1.312585 5.493854 1.381780 2.557848 15 N 3.564465 1.384721 4.054341 2.205815 3.523350 16 O 6.473703 5.414249 3.767118 6.450471 7.562707 17 O 4.003262 4.642249 4.544567 4.766041 5.544961 18 O 9.720202 5.948949 3.850373 7.797593 9.060074 19 O 8.032370 5.010081 3.102300 6.365003 7.445270 20 O 9.759555 6.863605 3.234796 8.417405 9.593328 21 O 5.695150 2.780646 2.439330 4.469318 5.829375 22 O 7.786913 4.494529 1.442650 6.281666 7.593720 23 P 8.823338 5.563297 2.626431 7.223328 8.443576 24 H 1.087370 5.395494 7.609643 3.757376 3.270285 25 H 5.420117 1.079618 4.049642 3.176724 4.552280 26 H 7.653589 5.451488 1.096303 6.837896 8.028485 27 H 6.208913 3.961218 1.094891 5.191609 6.348602 28 H 7.429578 4.794174 2.137534 6.479835 7.811595 29 H 6.420714 5.496008 2.686069 6.414360 7.464178 30 H 4.240856 3.681058 2.968992 4.143338 5.108535 31 H 4.614346 3.115236 4.250863 4.057484 5.223878 32 H 3.841486 5.271335 8.983343 3.321775 2.042306 33 H 4.354600 4.099176 8.043877 2.630625 2.052266 34 H 7.429581 6.138046 3.903402 7.321842 8.472862 35 H 3.031718 4.363318 5.064797 4.084958 4.707040 36 H 9.281074 5.298257 3.965786 7.200086 8.473852 37 H 8.601361 5.850781 3.811898 7.038700 8.020198 6 7 8 9 10 6 C 0.000000 7 C 4.646027 0.000000 8 C 4.527540 1.544411 0.000000 9 C 3.099598 2.384949 1.534994 0.000000 10 C 2.549077 2.344953 2.373872 1.548536 0.000000 11 N 3.645244 7.958950 8.080814 6.676979 6.054495 12 N 2.681562 7.244193 6.931861 5.407856 5.186568 13 N 1.346078 5.172497 4.638838 3.109773 3.109924 14 N 2.294369 5.304644 5.814465 4.708808 3.669188 15 N 1.378718 3.469021 3.670036 2.521638 1.468875 16 O 5.183412 2.444310 1.415469 2.385801 2.909116 17 O 3.373881 3.645357 2.438868 1.391013 2.486956 18 O 7.668082 4.821557 6.270518 6.794414 6.309473 19 O 6.270798 4.446119 5.551606 5.671426 5.513425 20 O 7.993774 4.592146 5.639841 6.395106 6.519514 21 O 3.655137 1.441868 2.379443 2.378974 1.414844 22 O 5.795425 2.395928 3.804112 4.387026 4.099611 23 P 6.919913 3.916932 5.186055 5.723208 5.557837 24 H 3.212460 7.111449 6.373694 4.876250 5.133981 25 H 3.226915 3.780072 4.723364 4.127027 2.825658 26 H 6.023060 2.160724 2.813508 3.741724 4.211210 27 H 4.527865 2.175216 2.873879 3.005088 3.264724 28 H 5.566468 1.096196 2.186712 3.305669 3.122790 29 H 5.221098 2.213663 1.099150 2.191830 3.346189 30 H 3.011153 2.699221 2.144640 1.104302 2.153092 31 H 2.954326 2.993410 2.839331 2.178282 1.096585 32 H 4.425627 8.857595 8.884317 7.435586 6.913604 33 H 4.004219 7.980112 8.290955 6.979221 6.197583 34 H 6.090506 2.691109 1.949275 3.234841 3.722496 35 H 2.713162 4.271880 3.266672 1.911678 2.661798 36 H 7.171457 4.745549 6.244515 6.616051 5.931145 37 H 6.980280 5.244962 6.243515 6.371824 6.354491 11 12 13 14 15 11 N 0.000000 12 N 2.322319 0.000000 13 N 4.165861 2.411140 0.000000 14 N 3.069072 3.718602 3.589883 0.000000 15 N 4.623158 4.038534 2.456698 2.261074 0.000000 16 O 8.819520 7.553001 5.170958 6.574660 4.355744 17 O 6.882948 5.216155 2.827774 5.407755 3.271636 18 O 9.575338 9.943780 8.695542 6.803049 6.497146 19 O 7.972732 8.212042 7.171737 5.638163 5.406172 20 O 10.301024 10.202588 8.713139 7.773490 6.958026 21 O 6.855028 6.331467 4.424623 4.075885 2.330402 22 O 8.393440 8.254546 6.640426 5.586302 4.588000 23 P 9.095526 9.167945 7.788762 6.457712 5.833838 24 H 4.378650 2.057389 2.059934 5.117266 4.484280 25 H 5.199966 5.513214 4.506749 2.131782 2.143330 26 H 9.020595 8.376417 6.478968 6.537646 5.020978 27 H 7.284474 6.782302 5.127360 4.908678 3.628971 28 H 8.865009 8.209418 6.111792 6.088347 4.322007 29 H 8.682575 7.449180 5.201354 6.563394 4.495582 30 H 6.314226 5.136277 3.082883 4.488894 2.596796 31 H 6.401088 5.437168 3.341111 4.153995 2.097695 32 H 1.008221 2.510546 4.718601 4.073870 5.515865 33 H 1.007836 3.239908 4.776290 2.793994 4.732292 34 H 9.710078 8.499478 6.124472 7.350269 5.180774 35 H 6.055560 4.273807 1.917813 4.918870 2.993018 36 H 8.934105 9.430935 8.284111 6.113751 5.992655 37 H 8.490709 8.749829 7.814127 6.375625 6.219018 16 17 18 19 20 16 O 0.000000 17 O 2.698055 0.000000 18 O 7.188365 8.183388 0.000000 19 O 6.809554 6.999754 2.586293 0.000000 20 O 6.704473 7.689186 2.584634 2.608674 0.000000 21 O 3.028563 3.603839 5.030521 4.641002 5.421505 22 O 4.800735 5.764566 2.472395 2.492730 2.654832 23 P 6.274571 7.091483 1.606708 1.626161 1.473440 24 H 6.817697 4.197310 10.609321 8.863629 10.468852 25 H 5.431455 5.187070 5.095362 4.558333 6.290936 26 H 3.942497 4.942767 4.194934 3.515419 2.887818 27 H 4.228808 4.319360 4.232762 2.772237 3.600598 28 H 2.549846 4.424643 4.755100 4.945600 4.649025 29 H 2.086214 2.882463 6.479717 5.588342 5.397778 30 H 3.317247 2.076156 6.504155 5.011056 5.951031 31 H 2.827634 2.613310 7.081152 6.524680 7.406961 32 H 9.603728 7.513680 10.534638 8.847931 11.189562 33 H 9.057890 7.352588 9.132230 7.669285 10.074352 34 H 0.969678 3.612095 7.132865 6.998172 6.529336 35 H 3.611519 0.985946 8.548738 7.201991 8.189908 36 H 7.121117 7.998380 0.971532 2.767100 3.416933 37 H 7.543541 7.655620 3.095401 0.971474 2.648061 21 22 23 24 25 21 O 0.000000 22 O 2.864447 0.000000 23 P 4.409448 1.609400 0.000000 24 H 6.468526 8.580785 9.626304 0.000000 25 H 2.500647 3.851993 4.919845 6.437489 0.000000 26 H 3.385175 2.077851 2.821456 8.234542 5.145798 27 H 2.686364 2.076633 2.910180 6.898511 3.830088 28 H 2.052451 2.565553 4.076415 8.063752 4.340483 29 H 3.313527 4.059459 5.213560 6.758734 5.559713 30 H 2.772518 4.188317 5.304542 4.754141 4.113711 31 H 2.070276 4.920146 6.452038 5.250679 3.372139 32 H 7.786488 9.343228 10.018615 4.491015 6.203115 33 H 6.818531 8.175903 8.802398 5.273260 4.873215 34 H 3.544456 4.843791 6.254971 7.768425 6.025484 35 H 3.964756 6.212960 7.489729 3.224766 5.082919 36 H 4.673969 2.558034 2.173005 10.219193 4.380522 37 H 5.544144 3.320469 2.159776 9.391303 5.465825 26 27 28 29 30 26 H 0.000000 27 H 1.787222 0.000000 28 H 2.510467 3.060013 0.000000 29 H 2.517958 2.928658 2.780517 0.000000 30 H 3.488788 2.416684 3.760487 2.411030 0.000000 31 H 5.039636 4.299717 3.500634 3.891259 3.044939 32 H 9.884209 8.146185 9.785061 9.446008 7.057586 33 H 9.022634 7.280060 8.833056 8.932520 6.614474 34 H 3.877680 4.555438 2.447304 2.309125 4.052686 35 H 5.574006 4.669269 5.130273 3.730196 2.296288 36 H 4.535308 4.276653 4.723261 6.604916 6.373621 37 H 4.019129 3.423919 5.748041 6.143797 5.620501 31 32 33 34 35 31 H 0.000000 32 H 7.222976 0.000000 33 H 6.575558 1.749084 0.000000 34 H 3.665535 10.515026 9.907508 0.000000 35 H 2.792476 6.629605 6.599933 4.551143 0.000000 36 H 6.656553 9.908317 8.438118 7.158221 8.290240 37 H 7.391999 9.315282 8.198620 7.702669 7.848026 36 37 36 H 0.000000 37 H 3.441742 0.000000 Framework group C1[X(C10H14N5O7P)] Deg. of freedom 105 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.504281 0.391316 -1.044547 2 6 0 1.169414 -1.140447 1.312334 3 6 0 -2.394802 0.702636 -0.453601 4 6 0 3.051516 -1.356603 0.357110 5 6 0 4.292596 -1.742583 -0.192803 6 6 0 2.658070 -0.036449 0.120416 7 6 0 -1.655420 1.652066 0.478601 8 6 0 -0.875601 2.770051 -0.247484 9 6 0 0.491914 2.104532 -0.455323 10 6 0 0.632110 1.316629 0.870390 11 7 0 4.788694 -2.989625 -0.043882 12 7 0 5.006917 -0.839498 -0.893883 13 7 0 3.348866 0.882621 -0.579610 14 7 0 2.106761 -2.035122 1.103010 15 7 0 1.432061 0.091834 0.737919 16 8 0 -0.688124 3.893955 0.592304 17 8 0 1.504610 3.021897 -0.715722 18 8 0 -4.693627 -2.066264 0.915328 19 8 0 -3.079856 -2.253883 -1.096997 20 8 0 -5.189226 -0.725540 -1.238082 21 8 0 -0.674870 0.939903 1.259836 22 8 0 -3.128947 -0.233582 0.362344 23 15 0 -4.135644 -1.261691 -0.358574 24 1 0 5.115261 1.082281 -1.620433 25 1 0 0.254383 -1.302225 1.861989 26 1 0 -3.099601 1.261442 -1.080399 27 1 0 -1.699756 0.150408 -1.094491 28 1 0 -2.380051 2.079528 1.181332 29 1 0 -1.335969 3.054311 -1.204243 30 1 0 0.382633 1.364504 -1.267664 31 1 0 1.088987 1.957059 1.634335 32 1 0 5.691208 -3.210998 -0.434998 33 1 0 4.285997 -3.675355 0.497231 34 1 0 -1.545862 4.331117 0.708286 35 1 0 2.330284 2.491255 -0.809379 36 1 0 -3.984877 -2.350102 1.516147 37 1 0 -3.495221 -2.658111 -1.876633 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3608054 0.1350026 0.1074139 377 basis functions, 724 primitive gaussians, 377 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2224.3075481724 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1531.23459769 A.U. after 10 cycles Convg = 0.6688D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000410254 RMS 0.000078686 Step number 19 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.18D+00 RLast= 4.58D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00151 0.00230 0.00286 0.00381 0.01302 Eigenvalues --- 0.01433 0.01902 0.02118 0.02186 0.02220 Eigenvalues --- 0.02235 0.02338 0.02368 0.02590 0.02823 Eigenvalues --- 0.02862 0.02948 0.03365 0.04114 0.04258 Eigenvalues --- 0.04546 0.04612 0.05097 0.05283 0.05366 Eigenvalues --- 0.05476 0.05502 0.05575 0.05712 0.05733 Eigenvalues --- 0.05883 0.06063 0.06173 0.07308 0.07686 Eigenvalues --- 0.09289 0.10503 0.11581 0.13535 0.13785 Eigenvalues --- 0.14177 0.14393 0.14878 0.15950 0.15994 Eigenvalues --- 0.16000 0.16004 0.16009 0.16058 0.16267 Eigenvalues --- 0.16928 0.17392 0.18446 0.19091 0.21104 Eigenvalues --- 0.21380 0.22023 0.22104 0.23340 0.23786 Eigenvalues --- 0.24210 0.24994 0.25007 0.25153 0.25617 Eigenvalues --- 0.26067 0.27744 0.28060 0.29020 0.33940 Eigenvalues --- 0.34049 0.34173 0.34193 0.34233 0.34288 Eigenvalues --- 0.36560 0.38386 0.39281 0.39855 0.41180 Eigenvalues --- 0.42627 0.43312 0.44096 0.44720 0.47336 Eigenvalues --- 0.49442 0.50338 0.50998 0.51163 0.51671 Eigenvalues --- 0.52269 0.53136 0.54357 0.55369 0.56806 Eigenvalues --- 0.61248 0.63094 0.63929 0.65388 0.69860 Eigenvalues --- 0.77211 0.82520 0.93927 0.99479 1.02475 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.264 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.35484 -0.12529 -0.32930 -0.02080 0.11697 DIIS coeff's: 0.00358 Cosine: 0.895 > 0.500 Length: 1.103 GDIIS step was calculated using 6 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.01113977 RMS(Int)= 0.00002703 Iteration 2 RMS(Cart)= 0.00004659 RMS(Int)= 0.00000446 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000446 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52846 -0.00002 -0.00002 0.00001 -0.00001 2.52844 R2 2.53007 -0.00004 0.00001 -0.00004 -0.00004 2.53003 R3 2.05483 0.00012 0.00019 0.00006 0.00024 2.05508 R4 2.48043 -0.00015 -0.00012 -0.00013 -0.00025 2.48018 R5 2.61674 0.00023 0.00027 0.00018 0.00045 2.61719 R6 2.04018 0.00010 0.00013 0.00003 0.00016 2.04034 R7 2.87655 0.00003 0.00014 0.00016 0.00030 2.87685 R8 2.72621 0.00007 -0.00001 0.00006 0.00004 2.72626 R9 2.07171 0.00002 0.00003 0.00007 0.00010 2.07181 R10 2.06904 -0.00001 -0.00004 -0.00004 -0.00008 2.06897 R11 2.66690 0.00000 0.00007 -0.00001 0.00006 2.66696 R12 2.64132 -0.00005 -0.00002 -0.00008 -0.00010 2.64121 R13 2.61119 0.00024 0.00006 0.00025 0.00031 2.61150 R14 2.55176 0.00014 0.00015 0.00011 0.00026 2.55202 R15 2.54751 -0.00005 -0.00000 -0.00008 -0.00008 2.54743 R16 2.54372 -0.00005 -0.00008 -0.00005 -0.00013 2.54359 R17 2.60540 0.00023 0.00004 0.00017 0.00022 2.60561 R18 2.91851 -0.00023 -0.00074 -0.00068 -0.00142 2.91709 R19 2.72474 0.00011 0.00048 0.00015 0.00064 2.72537 R20 2.07151 -0.00001 -0.00003 -0.00002 -0.00005 2.07146 R21 2.90072 0.00004 -0.00005 -0.00022 -0.00028 2.90044 R22 2.67485 0.00018 0.00063 0.00018 0.00081 2.67566 R23 2.07709 0.00000 -0.00011 0.00005 -0.00006 2.07703 R24 2.92631 0.00004 0.00018 -0.00006 0.00012 2.92643 R25 2.62863 -0.00013 -0.00064 -0.00014 -0.00078 2.62786 R26 2.08683 -0.00001 0.00049 -0.00008 0.00042 2.08724 R27 2.77577 -0.00017 -0.00053 -0.00015 -0.00068 2.77509 R28 2.67367 -0.00002 0.00032 -0.00009 0.00023 2.67390 R29 2.07225 0.00005 0.00009 0.00002 0.00010 2.07235 R30 1.90526 0.00018 0.00013 0.00009 0.00022 1.90548 R31 1.90453 0.00019 0.00013 0.00010 0.00023 1.90476 R32 1.83243 -0.00000 -0.00003 0.00005 0.00001 1.83244 R33 1.86317 -0.00008 0.00007 -0.00015 -0.00008 1.86309 R34 3.03624 -0.00025 -0.00073 -0.00031 -0.00104 3.03520 R35 1.83593 0.00036 -0.00007 0.00025 0.00018 1.83611 R36 3.07300 -0.00022 -0.00052 -0.00024 -0.00076 3.07224 R37 1.83582 0.00041 0.00002 0.00028 0.00029 1.83611 R38 2.78440 0.00029 0.00008 0.00018 0.00026 2.78466 R39 3.04133 -0.00013 -0.00067 -0.00009 -0.00076 3.04057 A1 2.24292 0.00002 -0.00014 0.00003 -0.00011 2.24281 A2 2.01872 -0.00001 -0.00000 -0.00000 -0.00001 2.01872 A3 2.02154 -0.00001 0.00014 -0.00002 0.00012 2.02166 A4 1.98774 0.00001 0.00002 -0.00003 -0.00001 1.98773 A5 2.19482 0.00004 0.00024 0.00019 0.00043 2.19526 A6 2.10053 -0.00005 -0.00027 -0.00016 -0.00043 2.10011 A7 1.88135 -0.00003 0.00011 -0.00024 -0.00013 1.88122 A8 1.92248 -0.00002 -0.00028 -0.00019 -0.00047 1.92201 A9 1.94411 0.00003 0.00031 0.00035 0.00066 1.94477 A10 1.90392 0.00002 -0.00006 0.00009 0.00003 1.90395 A11 1.90371 0.00000 -0.00006 -0.00007 -0.00013 1.90358 A12 1.90766 -0.00000 -0.00002 0.00005 0.00004 1.90770 A13 2.02626 -0.00002 -0.00023 -0.00004 -0.00027 2.02600 A14 2.31490 0.00001 0.00029 0.00007 0.00036 2.31527 A15 1.94201 0.00002 -0.00006 -0.00003 -0.00010 1.94191 A16 2.13257 -0.00001 -0.00008 0.00003 -0.00006 2.13252 A17 2.07763 0.00001 0.00011 -0.00002 0.00009 2.07772 A18 2.07298 -0.00001 -0.00003 -0.00000 -0.00004 2.07295 A19 2.19999 0.00002 0.00016 0.00011 0.00027 2.20026 A20 1.83625 -0.00002 0.00012 0.00001 0.00013 1.83638 A21 2.24688 0.00000 -0.00028 -0.00012 -0.00041 2.24647 A22 1.99199 -0.00000 -0.00002 0.00009 0.00007 1.99206 A23 1.93272 -0.00004 -0.00029 0.00000 -0.00029 1.93242 A24 1.89096 -0.00001 -0.00042 -0.00030 -0.00072 1.89024 A25 1.84304 0.00005 0.00016 -0.00023 -0.00006 1.84298 A26 1.93145 0.00001 0.00044 0.00065 0.00109 1.93254 A27 1.87005 -0.00001 0.00016 -0.00023 -0.00007 1.86998 A28 1.77179 0.00001 0.00054 -0.00056 -0.00001 1.77178 A29 1.94199 0.00002 -0.00016 0.00030 0.00014 1.94212 A30 1.96596 -0.00001 0.00005 0.00028 0.00033 1.96629 A31 1.88241 -0.00000 -0.00016 -0.00039 -0.00055 1.88185 A32 1.94702 -0.00002 0.00015 0.00022 0.00036 1.94738 A33 1.94611 -0.00001 -0.00034 0.00007 -0.00027 1.94584 A34 1.75721 -0.00002 -0.00067 -0.00007 -0.00073 1.75648 A35 1.96927 0.00005 -0.00017 0.00024 0.00007 1.96933 A36 1.87757 -0.00002 -0.00024 -0.00007 -0.00032 1.87725 A37 2.01519 -0.00003 0.00147 -0.00055 0.00091 2.01609 A38 1.87314 0.00004 -0.00083 0.00043 -0.00040 1.87274 A39 1.95658 -0.00003 0.00025 0.00004 0.00030 1.95688 A40 1.97834 0.00001 0.00115 -0.00086 0.00028 1.97862 A41 1.86241 -0.00001 -0.00091 0.00028 -0.00062 1.86179 A42 1.91450 0.00003 0.00056 -0.00013 0.00043 1.91494 A43 1.88166 -0.00001 -0.00053 0.00027 -0.00026 1.88140 A44 1.89959 -0.00002 -0.00021 0.00023 0.00001 1.89961 A45 1.92689 0.00000 -0.00010 0.00024 0.00013 1.92703 A46 2.08158 -0.00000 0.00002 -0.00014 -0.00012 2.08145 A47 2.09938 -0.00001 -0.00015 -0.00008 -0.00024 2.09915 A48 2.10062 0.00001 0.00000 -0.00009 -0.00010 2.10052 A49 2.06660 -0.00002 0.00004 0.00002 0.00006 2.06666 A50 1.95295 -0.00001 0.00005 -0.00010 -0.00005 1.95291 A51 1.81280 0.00003 0.00006 0.00006 0.00012 1.81292 A52 1.84591 -0.00004 -0.00015 -0.00001 -0.00016 1.84575 A53 2.21596 -0.00004 -0.00032 0.00031 -0.00002 2.21594 A54 2.21712 0.00006 0.00012 -0.00057 -0.00045 2.21668 A55 1.88785 -0.00007 -0.00009 -0.00034 -0.00042 1.88743 A56 1.84681 -0.00019 0.00122 -0.00074 0.00048 1.84729 A57 1.96414 0.00005 0.00032 0.00033 0.00064 1.96478 A58 1.91846 0.00000 0.00008 -0.00012 -0.00004 1.91842 A59 1.92576 -0.00005 -0.00001 -0.00045 -0.00043 1.92533 A60 2.07091 0.00021 0.00054 0.00046 0.00100 2.07192 A61 1.85456 0.00006 0.00022 0.00021 0.00042 1.85498 A62 1.99013 -0.00001 -0.00019 -0.00000 -0.00019 1.98994 A63 1.75378 -0.00004 0.00009 -0.00012 -0.00003 1.75375 A64 1.99898 -0.00004 -0.00016 -0.00032 -0.00048 1.99849 A65 1.75897 0.00001 0.00004 0.00022 0.00026 1.75922 A66 2.07396 0.00003 0.00008 0.00007 0.00015 2.07411 D1 0.00362 -0.00003 -0.00096 0.00046 -0.00050 0.00313 D2 -3.13787 0.00000 0.00122 -0.00130 -0.00008 -3.13795 D3 0.00081 0.00002 0.00090 -0.00033 0.00057 0.00138 D4 -3.14088 -0.00001 -0.00128 0.00143 0.00015 -3.14073 D5 0.00915 0.00002 0.00024 0.00042 0.00067 0.00982 D6 3.13671 -0.00002 0.00003 0.00000 0.00005 3.13676 D7 -0.01176 -0.00005 -0.00070 -0.00064 -0.00134 -0.01310 D8 -3.06007 0.00004 0.00297 0.00244 0.00543 -3.05465 D9 -3.14015 -0.00001 -0.00051 -0.00025 -0.00077 -3.14092 D10 0.09472 0.00007 0.00316 0.00283 0.00601 0.10072 D11 -3.08783 0.00002 -0.00146 0.00145 0.00000 -3.08782 D12 1.11858 -0.00002 -0.00144 0.00169 0.00024 1.11882 D13 -0.92755 0.00002 -0.00121 0.00214 0.00092 -0.92663 D14 -1.01229 0.00001 -0.00163 0.00131 -0.00031 -1.01260 D15 -3.08907 -0.00003 -0.00161 0.00155 -0.00007 -3.08914 D16 1.14799 0.00001 -0.00138 0.00200 0.00061 1.14860 D17 1.10753 0.00001 -0.00164 0.00149 -0.00014 1.10738 D18 -0.96925 -0.00002 -0.00162 0.00172 0.00009 -0.96916 D19 -3.01538 0.00002 -0.00139 0.00217 0.00078 -3.01461 D20 3.02686 -0.00010 -0.00117 -0.00627 -0.00744 3.01943 D21 0.93952 -0.00006 -0.00085 -0.00596 -0.00681 0.93271 D22 -1.14305 -0.00007 -0.00077 -0.00603 -0.00680 -1.14985 D23 -3.13701 0.00001 -0.00004 0.00066 0.00062 -3.13639 D24 0.00111 0.00003 0.00005 0.00063 0.00067 0.00178 D25 -0.00068 0.00001 0.00034 0.00038 0.00072 0.00004 D26 3.13744 0.00003 0.00043 0.00035 0.00077 3.13821 D27 0.00373 -0.00004 -0.00006 -0.00056 -0.00061 0.00311 D28 3.13367 -0.00004 -0.00043 -0.00055 -0.00099 3.13269 D29 -3.13371 -0.00004 -0.00036 -0.00034 -0.00069 -3.13440 D30 -0.00376 -0.00004 -0.00074 -0.00033 -0.00107 -0.00483 D31 -3.13962 0.00001 -0.00005 0.00023 0.00017 -3.13945 D32 -0.00310 0.00001 0.00032 -0.00005 0.00027 -0.00283 D33 -3.11406 0.00007 0.00097 0.00300 0.00397 -3.11009 D34 -0.03307 -0.00004 -0.00139 -0.00279 -0.00418 -0.03725 D35 0.03100 0.00005 0.00088 0.00303 0.00391 0.03491 D36 3.11198 -0.00006 -0.00148 -0.00276 -0.00423 3.10775 D37 -0.00439 0.00000 0.00040 -0.00059 -0.00019 -0.00458 D38 3.13385 0.00002 0.00048 -0.00062 -0.00014 3.13371 D39 -0.00458 0.00002 -0.00036 0.00039 0.00003 -0.00455 D40 -3.13176 0.00002 0.00010 0.00038 0.00048 -3.13128 D41 0.00873 0.00005 0.00082 0.00055 0.00138 0.01011 D42 3.05697 -0.00004 -0.00293 -0.00247 -0.00537 3.05160 D43 3.13826 0.00005 0.00044 0.00056 0.00100 3.13925 D44 -0.09669 -0.00004 -0.00331 -0.00246 -0.00575 -0.10245 D45 -1.56830 0.00003 -0.00243 0.00355 0.00112 -1.56718 D46 2.71608 0.00001 -0.00246 0.00417 0.00170 2.71778 D47 0.51602 0.00001 -0.00192 0.00361 0.00169 0.51771 D48 0.55861 0.00001 -0.00270 0.00345 0.00075 0.55936 D49 -1.44020 -0.00000 -0.00273 0.00407 0.00134 -1.43886 D50 2.64293 -0.00001 -0.00218 0.00351 0.00133 2.64426 D51 2.57657 0.00003 -0.00220 0.00337 0.00117 2.57774 D52 0.57777 0.00002 -0.00224 0.00399 0.00176 0.57952 D53 -1.62229 0.00001 -0.00169 0.00344 0.00175 -1.62054 D54 1.94820 0.00002 0.00577 -0.00455 0.00122 1.94942 D55 -0.21648 0.00001 0.00586 -0.00452 0.00134 -0.21514 D56 -2.27606 -0.00002 0.00519 -0.00504 0.00015 -2.27591 D57 -0.65759 -0.00003 -0.00106 -0.00122 -0.00229 -0.65988 D58 -2.81564 -0.00001 -0.00231 -0.00064 -0.00295 -2.81859 D59 1.30040 0.00001 -0.00234 -0.00080 -0.00314 1.29726 D60 1.38505 0.00001 -0.00106 -0.00130 -0.00236 1.38269 D61 -0.77300 0.00002 -0.00230 -0.00071 -0.00302 -0.77602 D62 -2.94014 0.00004 -0.00233 -0.00088 -0.00321 -2.94336 D63 -2.75534 -0.00001 -0.00150 -0.00134 -0.00284 -2.75818 D64 1.36980 0.00000 -0.00274 -0.00075 -0.00349 1.36630 D65 -0.79735 0.00002 -0.00278 -0.00091 -0.00369 -0.80104 D66 -1.23759 -0.00001 -0.00203 0.00265 0.00063 -1.23696 D67 3.11675 -0.00004 -0.00250 0.00337 0.00087 3.11763 D68 0.97340 -0.00001 -0.00235 0.00331 0.00096 0.97436 D69 2.62723 0.00001 0.00368 -0.00132 0.00236 2.62959 D70 0.55869 0.00002 0.00427 -0.00134 0.00293 0.56161 D71 -1.52883 0.00001 0.00461 -0.00172 0.00289 -1.52594 D72 -1.52994 0.00005 0.00378 -0.00136 0.00242 -1.52752 D73 2.68470 0.00006 0.00436 -0.00138 0.00298 2.68768 D74 0.59719 0.00005 0.00470 -0.00176 0.00294 0.60013 D75 0.66584 0.00002 0.00451 -0.00136 0.00315 0.66898 D76 -1.40271 0.00003 0.00509 -0.00138 0.00371 -1.39899 D77 2.79296 0.00002 0.00543 -0.00176 0.00367 2.79664 D78 3.11876 0.00006 -0.00666 -0.00131 -0.00796 3.11079 D79 1.11101 0.00006 -0.00667 -0.00101 -0.00768 1.10332 D80 -1.04136 0.00005 -0.00691 -0.00119 -0.00811 -1.04946 D81 -2.42349 0.00001 0.00106 0.00175 0.00280 -2.42070 D82 0.83062 0.00012 0.00554 0.00541 0.01094 0.84157 D83 -0.36611 -0.00001 0.00026 0.00176 0.00203 -0.36409 D84 2.88800 0.00010 0.00474 0.00543 0.01018 2.89818 D85 1.72426 -0.00002 -0.00029 0.00233 0.00204 1.72630 D86 -1.30481 0.00009 0.00419 0.00600 0.01019 -1.29462 D87 -0.21884 -0.00004 -0.00647 0.00370 -0.00278 -0.22162 D88 -2.34953 -0.00004 -0.00703 0.00442 -0.00262 -2.35215 D89 1.86065 -0.00001 -0.00640 0.00384 -0.00255 1.85809 D90 1.00094 0.00006 0.00002 0.00226 0.00228 1.00322 D91 -3.06351 0.00005 -0.00016 0.00201 0.00185 -3.06166 D92 -0.82474 0.00005 -0.00011 0.00201 0.00190 -0.82284 D93 1.77617 0.00006 -0.00130 0.00292 0.00162 1.77778 D94 -0.43727 0.00006 -0.00110 0.00298 0.00188 -0.43540 D95 -2.68511 0.00004 -0.00113 0.00292 0.00179 -2.68332 D96 3.14069 0.00002 -0.00043 -0.00071 -0.00115 3.13954 D97 1.23880 -0.00003 -0.00069 -0.00096 -0.00165 1.23715 D98 -0.95970 -0.00000 -0.00056 -0.00077 -0.00132 -0.96102 Item Value Threshold Converged? Maximum Force 0.000410 0.002500 YES RMS Force 0.000079 0.001667 YES Maximum Displacement 0.050946 0.010000 NO RMS Displacement 0.011132 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.361619 0.000000 3 C 6.943947 4.385487 0.000000 4 C 2.670432 2.121802 5.887738 0.000000 5 C 2.307336 3.519040 7.136780 1.411293 0.000000 6 C 2.224441 2.203681 5.146936 1.397669 2.383199 7 C 6.475064 4.058954 1.522361 5.591601 6.886463 8 C 5.941718 4.679926 2.573398 5.731634 6.865530 9 C 4.408561 3.756216 3.207877 4.383754 5.418332 10 C 4.416883 2.553542 3.360961 3.641327 4.886846 11 N 3.537472 4.284971 8.099095 2.417822 1.350472 12 N 1.337995 4.436834 7.586617 2.378283 1.348041 13 N 1.338836 3.524540 5.757875 2.445460 2.816277 14 N 4.031108 1.312454 5.499371 1.381944 2.558228 15 N 3.564373 1.384958 4.056463 2.205972 3.523415 16 O 6.470924 5.411578 3.767573 6.447719 7.559835 17 O 4.004281 4.641514 4.542498 4.765990 5.545013 18 O 9.734314 5.952833 3.849976 7.809346 9.075340 19 O 8.065274 5.029902 3.101959 6.396740 7.481854 20 O 9.786962 6.873446 3.236295 8.440196 9.622138 21 O 5.696234 2.779727 2.439489 4.469695 5.830037 22 O 7.798054 4.496224 1.442673 6.290069 7.604592 23 P 8.845456 5.572263 2.626876 7.242518 8.467125 24 H 1.087500 5.395758 7.623237 3.757657 3.270384 25 H 5.420242 1.079704 4.045665 3.177024 4.552705 26 H 7.668041 5.453100 1.096354 6.847751 8.041634 27 H 6.225867 3.963883 1.094849 5.203939 6.364181 28 H 7.432937 4.793644 2.137119 6.481726 7.814282 29 H 6.431852 5.496944 2.686279 6.421174 7.473296 30 H 4.257158 3.679963 2.965275 4.151422 5.119617 31 H 4.607159 3.115904 4.250676 4.053679 5.218660 32 H 3.841543 5.271705 8.997379 3.321909 2.042454 33 H 4.354669 4.099440 8.055283 2.630605 2.052355 34 H 7.427768 6.135211 3.903953 7.319565 8.470720 35 H 3.032033 4.360247 5.063888 4.082892 4.705553 36 H 9.290897 5.300448 3.964836 7.208149 8.484435 37 H 8.641018 5.873600 3.811105 7.076566 8.064884 6 7 8 9 10 6 C 0.000000 7 C 4.649836 0.000000 8 C 4.530699 1.543659 0.000000 9 C 3.103354 2.384239 1.534847 0.000000 10 C 2.548570 2.344981 2.373089 1.548600 0.000000 11 N 3.645181 7.964169 8.085057 6.680713 6.054005 12 N 2.681330 7.250065 6.937242 5.413212 5.185665 13 N 1.346009 5.177206 4.643491 3.115573 3.109048 14 N 2.294381 5.306730 5.815532 4.709691 3.668712 15 N 1.378832 3.469683 3.669819 2.521626 1.468515 16 O 5.180755 2.444137 1.415899 2.385539 2.906393 17 O 3.374210 3.644743 2.438461 1.390601 2.487380 18 O 7.677331 4.820313 6.268818 6.793304 6.310265 19 O 6.297352 4.449184 5.553661 5.676869 5.524761 20 O 8.012532 4.590100 5.638157 6.396901 6.522821 21 O 3.655788 1.442205 2.379045 2.378580 1.414967 22 O 5.802675 2.395960 3.803483 4.385877 4.100249 23 P 6.935841 3.916561 5.185376 5.724504 5.561785 24 H 3.212524 7.117810 6.380198 4.883146 5.133171 25 H 3.227033 3.777375 4.720343 4.124307 2.825478 26 H 6.031831 2.160558 2.812972 3.740421 4.211503 27 H 4.539237 2.175792 2.874067 3.004261 3.266295 28 H 5.568455 1.096170 2.186819 3.305760 3.122749 29 H 5.227685 2.213202 1.099118 2.191936 3.346165 30 H 3.020957 2.696703 2.144433 1.104522 2.153004 31 H 2.949992 2.992424 2.837277 2.178697 1.096640 32 H 4.425542 8.863775 8.889566 7.440234 6.912974 33 H 4.004099 7.985002 8.294734 6.982426 6.197062 34 H 6.088348 2.690479 1.949375 3.234487 3.719604 35 H 2.711226 4.270631 3.266382 1.911620 2.659312 36 H 7.177792 4.744983 6.243175 6.614475 5.931762 37 H 7.011297 5.247017 6.244658 6.377707 6.366552 11 12 13 14 15 11 N 0.000000 12 N 2.322376 0.000000 13 N 4.165902 2.411052 0.000000 14 N 3.069605 3.718898 3.589939 0.000000 15 N 4.623422 4.038473 2.456499 2.261158 0.000000 16 O 8.816830 7.550119 5.168192 6.571807 4.352852 17 O 6.882930 5.216680 2.828884 5.407135 3.270907 18 O 9.592327 9.959873 8.705998 6.812045 6.500697 19 O 8.011779 8.248882 7.198845 5.666461 5.423744 20 O 10.332406 10.233263 8.734237 7.791457 6.967159 21 O 6.855751 6.332392 4.425508 4.075426 2.329985 22 O 8.404898 8.266537 6.649030 5.591824 4.590117 23 P 9.120933 9.192611 7.806154 6.473253 5.842109 24 H 4.378810 2.057485 2.060097 5.117659 4.484292 25 H 5.200671 5.513463 4.506655 2.131969 2.143357 26 H 9.034238 8.391558 6.490152 6.543683 5.023055 27 H 7.300094 6.799884 5.141105 4.916458 3.632552 28 H 8.867817 8.212710 6.114455 6.088858 4.322015 29 H 8.691761 7.460177 5.210396 6.567204 4.496917 30 H 6.324149 5.150785 3.097963 4.491640 2.597705 31 H 6.396576 5.430501 3.334582 4.152387 2.097433 32 H 1.008338 2.510601 4.718614 4.074438 5.516111 33 H 1.007958 3.239945 4.776269 2.794415 4.732533 34 H 9.708098 8.497532 6.122489 7.347550 5.177911 35 H 6.054041 4.273345 1.917556 4.916079 2.989805 36 H 8.945890 9.442103 8.291325 6.119711 5.994800 37 H 8.539266 8.794906 7.846084 6.409212 6.238991 16 17 18 19 20 16 O 0.000000 17 O 2.698684 0.000000 18 O 7.186613 8.181869 0.000000 19 O 6.812177 7.003888 2.585940 0.000000 20 O 6.700960 7.689513 2.584118 2.608037 0.000000 21 O 3.027696 3.604245 5.029933 4.649478 5.422039 22 O 4.800845 5.763036 2.471635 2.492373 2.654713 23 P 6.273528 7.091768 1.606160 1.625758 1.473576 24 H 6.815162 4.198855 10.624246 8.896648 10.497689 25 H 5.428571 5.185714 5.093716 4.569943 6.292584 26 H 3.943216 4.940186 4.194134 3.509815 2.886776 27 H 4.229508 4.317097 4.233504 2.774952 3.607716 28 H 2.551093 4.425531 4.751434 4.945563 4.641370 29 H 2.086378 2.880824 6.478667 5.588440 5.396857 30 H 3.317497 2.076175 6.500850 5.013896 5.953584 31 H 2.822519 2.615427 7.081192 6.535908 7.407582 32 H 9.600941 7.513955 10.554246 8.890473 11.225279 33 H 9.055110 7.352469 9.149424 7.709026 10.105433 34 H 0.969685 3.612563 7.130307 6.998671 6.523433 35 H 3.609611 0.985904 8.547884 7.209981 8.194170 36 H 7.120368 7.996756 0.971627 2.768381 3.416835 37 H 7.544797 7.659931 3.095871 0.971630 2.646811 21 22 23 24 25 21 O 0.000000 22 O 2.864478 0.000000 23 P 4.411379 1.608998 0.000000 24 H 6.469912 8.592741 9.649269 0.000000 25 H 2.498355 3.848262 4.921666 6.437704 0.000000 26 H 3.385244 2.077931 2.819477 8.250383 5.141873 27 H 2.686916 2.076529 2.913877 6.916491 3.826018 28 H 2.052667 2.564488 4.072440 8.067653 4.337837 29 H 3.313624 4.059399 5.213027 6.771231 5.557003 30 H 2.769990 4.184367 5.304408 4.772014 4.107874 31 H 2.070518 4.920258 6.454691 5.243062 3.374987 32 H 7.787437 9.356685 10.047250 4.491088 6.203843 33 H 6.819024 8.187132 8.827847 5.273414 4.873926 34 H 3.543083 4.843751 6.252437 7.766983 6.022021 35 H 3.962726 6.211690 7.492410 3.226412 5.079369 36 H 4.673684 2.557074 2.173001 10.229646 4.378298 37 H 5.552512 3.319857 2.159493 9.431242 5.479413 26 27 28 29 30 26 H 0.000000 27 H 1.787252 0.000000 28 H 2.509860 3.059967 0.000000 29 H 2.517817 2.929826 2.780202 0.000000 30 H 3.485706 2.413163 3.758505 2.412182 0.000000 31 H 5.038774 4.300815 3.499528 3.889482 3.045667 32 H 9.900539 8.164486 9.788484 9.457039 7.069777 33 H 9.035729 7.295025 8.835505 8.941039 6.622907 34 H 3.878742 4.556302 2.447731 2.309262 4.052791 35 H 5.573469 4.669115 5.129567 3.731121 2.299614 36 H 4.534270 4.275542 4.721528 6.603994 6.368887 37 H 4.011970 3.427606 5.746189 6.142634 5.624817 31 32 33 34 35 31 H 0.000000 32 H 7.217257 0.000000 33 H 6.571413 1.749242 0.000000 34 H 3.659908 10.513114 9.905324 0.000000 35 H 2.790238 6.628584 6.598073 4.549597 0.000000 36 H 6.657338 9.922049 8.450139 7.157085 8.288233 37 H 7.403647 9.368519 8.248061 7.701181 7.857701 36 37 36 H 0.000000 37 H 3.444107 0.000000 Framework group C1[X(C10H14N5O7P)] Deg. of freedom 105 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.515266 0.399612 -1.035075 2 6 0 1.172239 -1.148511 1.299708 3 6 0 -2.397580 0.701037 -0.451882 4 6 0 3.059721 -1.356943 0.353130 5 6 0 4.304515 -1.737819 -0.192003 6 6 0 2.664117 -0.037130 0.118461 7 6 0 -1.654862 1.646749 0.481705 8 6 0 -0.876754 2.766339 -0.242138 9 6 0 0.489087 2.100179 -0.457697 10 6 0 0.633713 1.309640 0.866045 11 7 0 4.802986 -2.984304 -0.045106 12 7 0 5.020142 -0.830491 -0.886155 13 7 0 3.356007 0.886154 -0.574773 14 7 0 2.112909 -2.040005 1.092549 15 7 0 1.434085 0.086030 0.729223 16 8 0 -0.684113 3.886607 0.602054 17 8 0 1.500960 3.016846 -0.721528 18 8 0 -4.696815 -2.067095 0.916795 19 8 0 -3.103134 -2.246659 -1.111757 20 8 0 -5.206896 -0.709148 -1.221770 21 8 0 -0.672205 0.930698 1.257341 22 8 0 -3.129938 -0.237576 0.362959 23 15 0 -4.147297 -1.255940 -0.355921 24 1 0 5.127622 1.094203 -1.605354 25 1 0 0.254762 -1.313828 1.844379 26 1 0 -3.103918 1.262955 -1.074236 27 1 0 -1.705305 0.150468 -1.097115 28 1 0 -2.377612 2.070986 1.188277 29 1 0 -1.340296 3.055794 -1.195764 30 1 0 0.374856 1.361315 -1.270716 31 1 0 1.091706 1.948736 1.630516 32 1 0 5.709607 -3.200997 -0.429590 33 1 0 4.300812 -3.672089 0.494108 34 1 0 -1.541006 4.323903 0.723690 35 1 0 2.327233 2.486787 -0.812721 36 1 0 -3.984287 -2.357073 1.510324 37 1 0 -3.527265 -2.642029 -1.891411 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3623023 0.1344204 0.1071081 377 basis functions, 724 primitive gaussians, 377 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2223.6452593391 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1531.23460270 A.U. after 10 cycles Convg = 0.4145D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000254108 RMS 0.000045233 Step number 20 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.00D+00 RLast= 3.38D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00166 0.00203 0.00289 0.00450 0.01093 Eigenvalues --- 0.01302 0.01826 0.02118 0.02159 0.02191 Eigenvalues --- 0.02230 0.02339 0.02369 0.02577 0.02813 Eigenvalues --- 0.02865 0.02963 0.03315 0.04035 0.04230 Eigenvalues --- 0.04499 0.04680 0.05106 0.05281 0.05365 Eigenvalues --- 0.05477 0.05512 0.05584 0.05708 0.05733 Eigenvalues --- 0.05889 0.06082 0.06181 0.07277 0.07747 Eigenvalues --- 0.09268 0.10540 0.11582 0.13531 0.13809 Eigenvalues --- 0.14188 0.14394 0.14999 0.15932 0.15995 Eigenvalues --- 0.16000 0.16005 0.16009 0.16045 0.16324 Eigenvalues --- 0.16910 0.17379 0.18616 0.18951 0.21154 Eigenvalues --- 0.21334 0.22016 0.22108 0.23531 0.23741 Eigenvalues --- 0.24089 0.25000 0.25012 0.25158 0.26055 Eigenvalues --- 0.26323 0.27753 0.28067 0.28973 0.33925 Eigenvalues --- 0.34051 0.34190 0.34220 0.34284 0.34351 Eigenvalues --- 0.37165 0.38395 0.39159 0.39896 0.41204 Eigenvalues --- 0.43284 0.43960 0.44095 0.44625 0.46984 Eigenvalues --- 0.49775 0.50550 0.51014 0.51168 0.51627 Eigenvalues --- 0.52275 0.53132 0.54392 0.55306 0.55757 Eigenvalues --- 0.61248 0.62973 0.64667 0.66695 0.70585 Eigenvalues --- 0.77162 0.79405 0.93855 0.99518 1.01485 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.403 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.37739 -0.05674 -0.43710 -0.07429 0.29475 DIIS coeff's: -0.03952 -0.06450 Cosine: 0.522 > 0.500 Length: 2.254 GDIIS step was calculated using 7 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.00733405 RMS(Int)= 0.00002018 Iteration 2 RMS(Cart)= 0.00002447 RMS(Int)= 0.00001407 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001407 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52844 -0.00000 -0.00004 0.00002 -0.00003 2.52842 R2 2.53003 -0.00003 -0.00006 0.00001 -0.00005 2.52999 R3 2.05508 0.00003 0.00021 0.00001 0.00022 2.05529 R4 2.48018 -0.00006 -0.00021 -0.00005 -0.00026 2.47992 R5 2.61719 0.00011 0.00035 0.00008 0.00044 2.61763 R6 2.04034 0.00003 0.00014 0.00002 0.00017 2.04051 R7 2.87685 -0.00001 0.00016 0.00003 0.00019 2.87704 R8 2.72626 0.00003 0.00007 0.00009 0.00016 2.72642 R9 2.07181 0.00000 0.00004 0.00002 0.00006 2.07187 R10 2.06897 -0.00001 -0.00004 -0.00005 -0.00009 2.06888 R11 2.66696 -0.00002 0.00001 -0.00003 -0.00002 2.66693 R12 2.64121 -0.00004 -0.00011 -0.00004 -0.00015 2.64106 R13 2.61150 0.00014 0.00032 0.00010 0.00042 2.61191 R14 2.55202 0.00004 0.00018 0.00003 0.00021 2.55223 R15 2.54743 -0.00002 -0.00005 -0.00000 -0.00006 2.54737 R16 2.54359 -0.00005 -0.00006 -0.00006 -0.00013 2.54346 R17 2.60561 0.00006 0.00031 -0.00002 0.00029 2.60591 R18 2.91709 0.00002 -0.00080 0.00028 -0.00052 2.91657 R19 2.72537 0.00001 0.00031 -0.00000 0.00030 2.72567 R20 2.07146 0.00001 0.00001 -0.00003 -0.00002 2.07144 R21 2.90044 0.00011 0.00025 0.00010 0.00036 2.90080 R22 2.67566 0.00000 0.00036 -0.00003 0.00033 2.67599 R23 2.07703 0.00001 0.00001 -0.00001 -0.00000 2.07703 R24 2.92643 -0.00003 0.00003 0.00013 0.00017 2.92660 R25 2.62786 0.00018 0.00004 0.00007 0.00011 2.62796 R26 2.08724 -0.00008 -0.00001 -0.00004 -0.00005 2.08720 R27 2.77509 -0.00005 -0.00023 -0.00003 -0.00026 2.77483 R28 2.67390 -0.00001 0.00002 -0.00007 -0.00006 2.67384 R29 2.07235 0.00003 0.00014 -0.00006 0.00008 2.07243 R30 1.90548 0.00008 0.00022 0.00003 0.00025 1.90573 R31 1.90476 0.00008 0.00023 0.00003 0.00026 1.90502 R32 1.83244 0.00001 0.00004 -0.00000 0.00004 1.83247 R33 1.86309 0.00000 0.00003 -0.00005 -0.00002 1.86306 R34 3.03520 0.00009 -0.00035 0.00008 -0.00026 3.03494 R35 1.83611 0.00025 0.00037 0.00011 0.00047 1.83658 R36 3.07224 0.00004 -0.00031 0.00014 -0.00016 3.07208 R37 1.83611 0.00025 0.00042 0.00010 0.00053 1.83664 R38 2.78466 0.00017 0.00024 0.00006 0.00030 2.78495 R39 3.04057 0.00011 -0.00019 0.00013 -0.00006 3.04051 A1 2.24281 0.00002 -0.00007 0.00009 0.00003 2.24284 A2 2.01872 -0.00000 0.00004 -0.00005 -0.00001 2.01870 A3 2.02166 -0.00002 0.00003 -0.00004 -0.00001 2.02165 A4 1.98773 0.00001 0.00010 0.00003 0.00014 1.98787 A5 2.19526 0.00001 0.00023 0.00003 0.00025 2.19551 A6 2.10011 -0.00002 -0.00033 -0.00007 -0.00041 2.09970 A7 1.88122 -0.00001 -0.00022 0.00003 -0.00019 1.88102 A8 1.92201 0.00001 -0.00031 0.00033 0.00002 1.92204 A9 1.94477 0.00000 0.00062 -0.00029 0.00033 1.94510 A10 1.90395 0.00000 -0.00003 0.00011 0.00008 1.90403 A11 1.90358 -0.00001 -0.00013 -0.00022 -0.00036 1.90322 A12 1.90770 0.00000 0.00007 0.00003 0.00010 1.90780 A13 2.02600 0.00000 -0.00011 0.00003 -0.00008 2.02591 A14 2.31527 -0.00002 0.00014 -0.00005 0.00009 2.31536 A15 1.94191 0.00001 -0.00003 0.00002 -0.00001 1.94190 A16 2.13252 0.00001 -0.00003 0.00004 0.00002 2.13253 A17 2.07772 -0.00001 0.00006 -0.00006 0.00000 2.07772 A18 2.07295 0.00000 -0.00003 0.00001 -0.00002 2.07292 A19 2.20026 0.00003 0.00008 0.00009 0.00017 2.20043 A20 1.83638 0.00000 0.00010 0.00001 0.00012 1.83650 A21 2.24647 -0.00003 -0.00018 -0.00011 -0.00030 2.24617 A22 1.99206 0.00004 0.00006 0.00019 0.00027 1.99233 A23 1.93242 -0.00005 -0.00021 -0.00002 -0.00021 1.93221 A24 1.89024 0.00001 -0.00054 -0.00002 -0.00057 1.88967 A25 1.84298 0.00003 0.00010 0.00029 0.00034 1.84332 A26 1.93254 -0.00004 0.00060 -0.00022 0.00038 1.93293 A27 1.86998 0.00001 0.00001 -0.00024 -0.00021 1.86976 A28 1.77178 -0.00003 0.00009 0.00027 0.00033 1.77210 A29 1.94212 -0.00001 0.00011 -0.00002 0.00009 1.94222 A30 1.96629 0.00003 -0.00005 -0.00008 -0.00012 1.96617 A31 1.88185 0.00004 0.00000 -0.00001 0.00000 1.88185 A32 1.94738 -0.00000 0.00009 -0.00009 0.00001 1.94740 A33 1.94584 -0.00002 -0.00021 -0.00004 -0.00026 1.94559 A34 1.75648 -0.00001 -0.00017 0.00023 0.00002 1.75650 A35 1.96933 0.00005 0.00052 -0.00019 0.00034 1.96967 A36 1.87725 0.00000 -0.00012 -0.00001 -0.00012 1.87713 A37 2.01609 -0.00005 -0.00033 0.00001 -0.00029 2.01580 A38 1.87274 0.00002 0.00021 0.00005 0.00026 1.87300 A39 1.95688 -0.00001 -0.00011 -0.00006 -0.00018 1.95670 A40 1.97862 -0.00005 -0.00010 0.00006 -0.00002 1.97860 A41 1.86179 0.00004 0.00017 0.00026 0.00037 1.86216 A42 1.91494 -0.00003 -0.00023 -0.00015 -0.00038 1.91456 A43 1.88140 0.00000 0.00007 0.00007 0.00017 1.88157 A44 1.89961 0.00004 0.00017 -0.00020 -0.00004 1.89957 A45 1.92703 0.00001 -0.00007 -0.00003 -0.00009 1.92694 A46 2.08145 -0.00001 -0.00008 -0.00014 -0.00023 2.08123 A47 2.09915 0.00000 -0.00011 -0.00007 -0.00020 2.09895 A48 2.10052 -0.00000 -0.00002 -0.00012 -0.00016 2.10036 A49 2.06666 -0.00001 0.00001 -0.00002 -0.00001 2.06665 A50 1.95291 -0.00003 0.00003 -0.00013 -0.00011 1.95280 A51 1.81292 -0.00001 0.00003 -0.00005 -0.00003 1.81289 A52 1.84575 -0.00001 -0.00020 -0.00003 -0.00024 1.84551 A53 2.21594 0.00007 0.00001 0.00014 0.00013 2.21607 A54 2.21668 -0.00006 -0.00007 -0.00034 -0.00044 2.21624 A55 1.88743 -0.00001 -0.00042 0.00021 -0.00021 1.88722 A56 1.84729 0.00005 0.00056 -0.00009 0.00047 1.84776 A57 1.96478 0.00003 0.00034 -0.00009 0.00026 1.96504 A58 1.91842 -0.00000 -0.00008 -0.00015 -0.00024 1.91819 A59 1.92533 -0.00002 -0.00009 0.00002 -0.00020 1.92513 A60 2.07192 0.00009 0.00069 0.00001 0.00069 2.07261 A61 1.85498 0.00002 0.00031 -0.00003 0.00028 1.85526 A62 1.98994 0.00001 -0.00004 0.00006 0.00002 1.98996 A63 1.75375 -0.00004 -0.00014 -0.00016 -0.00031 1.75345 A64 1.99849 -0.00001 -0.00023 -0.00006 -0.00029 1.99820 A65 1.75922 0.00000 0.00010 0.00003 0.00013 1.75935 A66 2.07411 0.00001 0.00005 0.00014 0.00020 2.07431 D1 0.00313 -0.00000 -0.00078 0.00033 -0.00045 0.00268 D2 -3.13795 0.00000 0.00046 -0.00025 0.00021 -3.13774 D3 0.00138 0.00000 0.00066 -0.00002 0.00064 0.00202 D4 -3.14073 0.00000 -0.00058 0.00055 -0.00002 -3.14075 D5 0.00982 0.00001 0.00055 0.00047 0.00102 0.01084 D6 3.13676 -0.00001 0.00021 -0.00033 -0.00014 3.13662 D7 -0.01310 -0.00001 -0.00051 -0.00113 -0.00163 -0.01473 D8 -3.05465 0.00003 0.00269 0.00123 0.00390 -3.05075 D9 -3.14092 0.00000 -0.00018 -0.00038 -0.00056 -3.14147 D10 0.10072 0.00004 0.00301 0.00198 0.00498 0.10570 D11 -3.08782 0.00001 0.00112 -0.00028 0.00083 -3.08700 D12 1.11882 -0.00001 0.00110 -0.00076 0.00036 1.11918 D13 -0.92663 -0.00000 0.00153 -0.00045 0.00108 -0.92555 D14 -1.01260 0.00001 0.00077 0.00007 0.00082 -1.01177 D15 -3.08914 -0.00001 0.00076 -0.00042 0.00036 -3.08878 D16 1.14860 -0.00000 0.00118 -0.00010 0.00108 1.14968 D17 1.10738 0.00002 0.00106 0.00014 0.00119 1.10857 D18 -0.96916 -0.00000 0.00105 -0.00034 0.00072 -0.96844 D19 -3.01461 0.00001 0.00147 -0.00002 0.00144 -3.01317 D20 3.01943 -0.00006 -0.00403 -0.00336 -0.00739 3.01204 D21 0.93271 -0.00007 -0.00351 -0.00385 -0.00735 0.92535 D22 -1.14985 -0.00007 -0.00349 -0.00382 -0.00731 -1.15716 D23 -3.13639 0.00001 0.00085 0.00032 0.00117 -3.13522 D24 0.00178 0.00001 0.00060 0.00031 0.00091 0.00269 D25 0.00004 0.00000 -0.00001 0.00062 0.00062 0.00066 D26 3.13821 -0.00000 -0.00026 0.00061 0.00035 3.13856 D27 0.00311 -0.00001 -0.00073 0.00000 -0.00073 0.00238 D28 3.13269 -0.00002 -0.00058 -0.00081 -0.00139 3.13130 D29 -3.13440 0.00000 -0.00005 -0.00024 -0.00029 -3.13470 D30 -0.00483 -0.00001 0.00010 -0.00105 -0.00095 -0.00578 D31 -3.13945 0.00001 0.00043 0.00009 0.00052 -3.13892 D32 -0.00283 0.00000 -0.00039 0.00038 -0.00001 -0.00284 D33 -3.11009 0.00006 0.00197 0.00283 0.00480 -3.10529 D34 -0.03725 -0.00005 -0.00182 -0.00255 -0.00436 -0.04161 D35 0.03491 0.00007 0.00223 0.00284 0.00507 0.03998 D36 3.10775 -0.00005 -0.00156 -0.00253 -0.00409 3.10366 D37 -0.00458 -0.00001 0.00006 -0.00046 -0.00039 -0.00497 D38 3.13371 -0.00001 -0.00019 -0.00047 -0.00065 3.13306 D39 -0.00455 0.00000 0.00014 -0.00014 -0.00000 -0.00455 D40 -3.13128 0.00001 -0.00005 0.00086 0.00081 -3.13047 D41 0.01011 0.00001 0.00022 0.00125 0.00147 0.01157 D42 3.05160 -0.00002 -0.00292 -0.00108 -0.00402 3.04757 D43 3.13925 0.00000 0.00038 0.00040 0.00079 3.14004 D44 -0.10245 -0.00003 -0.00276 -0.00192 -0.00470 -0.10715 D45 -1.56718 0.00002 0.00078 -0.00167 -0.00090 -1.56808 D46 2.71778 -0.00000 0.00068 -0.00179 -0.00111 2.71668 D47 0.51771 0.00001 0.00091 -0.00166 -0.00075 0.51697 D48 0.55936 -0.00000 0.00063 -0.00139 -0.00077 0.55859 D49 -1.43886 -0.00002 0.00053 -0.00151 -0.00097 -1.43983 D50 2.64426 -0.00001 0.00076 -0.00137 -0.00061 2.64365 D51 2.57774 0.00000 0.00099 -0.00162 -0.00064 2.57710 D52 0.57952 -0.00002 0.00089 -0.00174 -0.00085 0.57868 D53 -1.62054 -0.00001 0.00112 -0.00160 -0.00049 -1.62103 D54 1.94942 0.00002 -0.00071 0.00138 0.00066 1.95008 D55 -0.21514 -0.00001 -0.00073 0.00098 0.00024 -0.21490 D56 -2.27591 0.00002 -0.00146 0.00120 -0.00026 -2.27618 D57 -0.65988 0.00001 -0.00029 0.00131 0.00104 -0.65884 D58 -2.81859 0.00005 -0.00005 0.00125 0.00121 -2.81738 D59 1.29726 0.00003 -0.00017 0.00146 0.00129 1.29855 D60 1.38269 -0.00000 -0.00012 0.00141 0.00130 1.38399 D61 -0.77602 0.00004 0.00012 0.00135 0.00147 -0.77455 D62 -2.94336 0.00002 0.00000 0.00156 0.00155 -2.94181 D63 -2.75818 0.00000 -0.00032 0.00129 0.00099 -2.75719 D64 1.36630 0.00004 -0.00008 0.00123 0.00116 1.36746 D65 -0.80104 0.00002 -0.00020 0.00144 0.00124 -0.79980 D66 -1.23696 -0.00003 0.00045 -0.00043 0.00000 -1.23696 D67 3.11763 -0.00001 0.00029 -0.00073 -0.00043 3.11720 D68 0.97436 -0.00002 0.00031 -0.00059 -0.00028 0.97408 D69 2.62959 0.00001 -0.00006 -0.00041 -0.00048 2.62911 D70 0.56161 0.00001 -0.00020 -0.00071 -0.00092 0.56069 D71 -1.52594 -0.00001 -0.00009 -0.00074 -0.00082 -1.52677 D72 -1.52752 0.00003 0.00029 -0.00049 -0.00021 -1.52773 D73 2.68768 0.00003 0.00015 -0.00078 -0.00065 2.68704 D74 0.60013 0.00002 0.00026 -0.00081 -0.00055 0.59958 D75 0.66898 0.00000 0.00007 -0.00052 -0.00044 0.66854 D76 -1.39899 0.00000 -0.00007 -0.00081 -0.00088 -1.39988 D77 2.79664 -0.00001 0.00004 -0.00084 -0.00078 2.79585 D78 3.11079 0.00002 0.00021 -0.00126 -0.00107 3.10973 D79 1.10332 0.00003 0.00028 -0.00142 -0.00113 1.10219 D80 -1.04946 0.00005 0.00035 -0.00146 -0.00110 -1.05057 D81 -2.42070 -0.00005 -0.00023 -0.00104 -0.00126 -2.42195 D82 0.84157 -0.00001 0.00359 0.00178 0.00539 0.84696 D83 -0.36409 -0.00003 -0.00003 -0.00064 -0.00069 -0.36478 D84 2.89818 0.00001 0.00379 0.00218 0.00595 2.90413 D85 1.72630 -0.00000 0.00002 -0.00075 -0.00073 1.72557 D86 -1.29462 0.00004 0.00385 0.00207 0.00592 -1.28870 D87 -0.22162 -0.00001 0.00049 -0.00016 0.00034 -0.22128 D88 -2.35215 0.00003 0.00048 -0.00042 0.00006 -2.35209 D89 1.85809 -0.00002 0.00027 -0.00021 0.00005 1.85815 D90 1.00322 0.00005 0.00127 0.00138 0.00265 1.00587 D91 -3.06166 0.00006 0.00119 0.00131 0.00250 -3.05916 D92 -0.82284 0.00005 0.00113 0.00141 0.00254 -0.82029 D93 1.77778 0.00007 0.00157 0.00132 0.00289 1.78067 D94 -0.43540 0.00004 0.00153 0.00132 0.00285 -0.43255 D95 -2.68332 0.00004 0.00153 0.00115 0.00268 -2.68064 D96 3.13954 0.00001 -0.00020 -0.00021 -0.00042 3.13913 D97 1.23715 0.00000 -0.00052 -0.00014 -0.00066 1.23649 D98 -0.96102 0.00001 -0.00034 -0.00018 -0.00052 -0.96154 Item Value Threshold Converged? Maximum Force 0.000254 0.002500 YES RMS Force 0.000045 0.001667 YES Maximum Displacement 0.040017 0.010000 NO RMS Displacement 0.007332 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.361612 0.000000 3 C 6.949679 4.386371 0.000000 4 C 2.670379 2.121849 5.892072 0.000000 5 C 2.307288 3.519075 7.142211 1.411281 0.000000 6 C 2.224286 2.203792 5.150633 1.397588 2.383058 7 C 6.477284 4.059654 1.522461 5.593581 6.888815 8 C 5.943890 4.680451 2.573471 5.733269 6.867500 9 C 4.410633 3.756782 3.208982 4.385342 5.420156 10 C 4.416249 2.553707 3.361181 3.641052 4.886457 11 N 3.537523 4.285093 8.104542 2.417918 1.350583 12 N 1.337981 4.436849 7.592728 2.378249 1.348010 13 N 1.338811 3.524554 5.762247 2.445434 2.816245 14 N 4.031257 1.312318 5.502197 1.382164 2.558469 15 N 3.564308 1.385192 4.056708 2.206129 3.523522 16 O 6.471043 5.413020 3.767607 6.448657 7.560530 17 O 4.004886 4.641749 4.543820 4.766433 5.545490 18 O 9.744211 5.957820 3.849896 7.819018 9.087010 19 O 8.089266 5.047406 3.102318 6.421178 7.508748 20 O 9.804578 6.882189 3.237577 8.456470 9.641780 21 O 5.696748 2.780199 2.439522 4.470423 5.830809 22 O 7.803847 4.497863 1.442760 6.295047 7.610688 23 P 8.860236 5.580728 2.627459 7.256762 8.483676 24 H 1.087615 5.395860 7.629336 3.757720 3.270439 25 H 5.420252 1.079791 4.043807 3.177227 4.552926 26 H 7.674101 5.453869 1.096386 6.852100 8.047276 27 H 6.233826 3.964297 1.094803 5.209329 6.371071 28 H 7.434027 4.794155 2.136778 6.482880 7.815646 29 H 6.435644 5.497142 2.686081 6.423464 7.476337 30 H 4.261969 3.681070 2.967417 4.155030 5.123845 31 H 4.603146 3.115793 4.250857 4.051113 5.215486 32 H 3.841511 5.271826 9.004505 3.321974 2.042528 33 H 4.354705 4.099497 8.061103 2.630660 2.052454 34 H 7.428115 6.136633 3.903464 7.320625 8.471599 35 H 3.032495 4.360405 5.065764 4.083186 4.705865 36 H 9.297965 5.303970 3.963782 7.215274 8.493030 37 H 8.669525 5.893521 3.810461 7.105581 8.097676 6 7 8 9 10 6 C 0.000000 7 C 4.651466 0.000000 8 C 4.532218 1.543381 0.000000 9 C 3.104943 2.384488 1.535038 0.000000 10 C 2.548303 2.344923 2.373318 1.548688 0.000000 11 N 3.645162 7.966658 8.087060 6.682503 6.053807 12 N 2.681170 7.252555 6.939479 5.415274 5.185126 13 N 1.345942 5.178844 4.645212 3.117366 3.108453 14 N 2.294489 5.308195 5.816646 4.710805 3.668619 15 N 1.378987 3.469650 3.669779 2.521568 1.468375 16 O 5.181632 2.444122 1.416074 2.385834 2.907609 17 O 3.374706 3.644871 2.438942 1.390658 2.487274 18 O 7.684613 4.819333 6.267858 6.795195 6.311387 19 O 6.318079 4.452612 5.557049 5.686022 5.535591 20 O 8.025475 4.587995 5.636412 6.400773 6.525528 21 O 3.656383 1.442364 2.379249 2.378956 1.414936 22 O 5.806646 2.395945 3.803360 4.387050 4.100564 23 P 6.947417 3.916350 5.185292 5.728629 5.565527 24 H 3.212491 7.120113 6.382514 4.885269 5.132566 25 H 3.227140 3.776815 4.719848 4.124005 2.825600 26 H 6.035447 2.160688 2.812844 3.741185 4.211610 27 H 4.544208 2.176083 2.875043 3.006433 3.266884 28 H 5.569330 1.096161 2.186844 3.305986 3.122670 29 H 5.229802 2.212870 1.099115 2.192112 3.346209 30 H 3.024362 2.697671 2.144489 1.104496 2.153258 31 H 2.947432 2.992373 2.837707 2.178529 1.096684 32 H 4.425457 8.866929 8.892186 7.442558 6.912610 33 H 4.004059 7.987737 8.296910 6.984392 6.196849 34 H 6.089305 2.690378 1.949403 3.234707 3.720748 35 H 2.711583 4.270967 3.266975 1.911983 2.659004 36 H 7.182973 4.744101 6.242205 6.615515 5.932326 37 H 7.035138 5.249004 6.246471 6.386705 6.377610 11 12 13 14 15 11 N 0.000000 12 N 2.322431 0.000000 13 N 4.165976 2.411032 0.000000 14 N 3.069910 3.719104 3.590054 0.000000 15 N 4.623663 4.038500 2.456405 2.261343 0.000000 16 O 8.817752 7.550464 5.168447 6.573031 4.353848 17 O 6.883455 5.217241 2.829439 5.407506 3.270770 18 O 9.605292 9.971575 8.713402 6.820545 6.504078 19 O 8.039870 8.275575 7.219265 5.689163 5.438616 20 O 10.353762 10.253473 8.747807 7.805412 6.973888 21 O 6.856689 6.333083 4.425854 4.076029 2.329988 22 O 8.411286 8.273029 6.653367 5.595542 4.590960 23 P 9.138634 9.209390 7.817946 6.485816 5.848747 24 H 4.378938 2.057558 2.060161 5.117923 4.484294 25 H 5.201054 5.513593 4.506607 2.132058 2.143395 26 H 9.039949 8.398030 6.494618 6.546467 5.023078 27 H 7.306643 6.807998 5.147409 4.919418 3.632855 28 H 8.869397 8.214060 6.115172 6.089768 4.321926 29 H 8.694718 7.463930 5.213295 6.568472 4.496546 30 H 6.328128 5.155593 3.101998 4.494107 2.597790 31 H 6.393868 5.426672 3.331076 4.150985 2.097315 32 H 1.008469 2.510585 4.718612 4.074763 5.516315 33 H 1.008095 3.240003 4.776314 2.794627 4.732767 34 H 9.709208 8.498104 6.122899 7.348832 5.178822 35 H 6.054402 4.273734 1.918043 4.916358 2.989664 36 H 8.955530 9.450606 8.296497 6.126031 5.996946 37 H 8.574383 8.827345 7.869650 6.436146 6.255521 16 17 18 19 20 16 O 0.000000 17 O 2.698690 0.000000 18 O 7.184398 8.183693 0.000000 19 O 6.815415 7.013683 2.586028 0.000000 20 O 6.695739 7.693499 2.584144 2.607851 0.000000 21 O 3.028672 3.604312 5.029991 4.657974 5.422561 22 O 4.800491 5.764204 2.471189 2.492418 2.654973 23 P 6.271880 7.096009 1.606021 1.625672 1.473733 24 H 6.815007 4.199491 10.634278 8.920293 10.515658 25 H 5.429897 5.185570 5.095469 4.582345 6.296528 26 H 3.942840 4.941326 4.193295 3.504781 2.885160 27 H 4.230558 4.319829 4.234643 2.778348 3.614495 28 H 2.551159 4.425526 4.747869 4.945940 4.634134 29 H 2.086352 2.881855 6.477467 5.588727 5.394943 30 H 3.317571 2.076083 6.505266 5.024749 5.961780 31 H 2.824117 2.614700 7.081297 6.546377 7.408279 32 H 9.601643 7.514623 10.569345 8.921457 11.249983 33 H 9.056145 7.353077 9.163306 7.738390 10.127609 34 H 0.969704 3.612653 7.126535 6.998812 6.514708 35 H 3.609598 0.985891 8.551189 7.222789 8.200989 36 H 7.119090 7.997746 0.971878 2.769957 3.417148 37 H 7.545939 7.669801 3.097289 0.971909 2.645767 21 22 23 24 25 21 O 0.000000 22 O 2.864484 0.000000 23 P 4.413572 1.608966 0.000000 24 H 6.470444 8.598785 9.664154 0.000000 25 H 2.498236 3.847073 4.926005 6.437795 0.000000 26 H 3.385364 2.078088 2.817307 8.256945 5.140048 27 H 2.686842 2.076312 2.917632 6.925040 3.822804 28 H 2.052638 2.563414 4.068781 8.068778 4.337574 29 H 3.313629 4.059086 5.212075 6.775479 5.555683 30 H 2.771028 4.187014 5.311356 4.776864 4.107420 31 H 2.070463 4.920257 6.457317 5.238967 3.376057 32 H 7.788486 9.364660 10.067522 4.491103 6.204237 33 H 6.820022 8.193997 8.846424 5.273548 4.874298 34 H 3.544052 4.842778 6.248399 7.767090 6.023269 35 H 3.962755 6.213508 7.498754 3.226898 5.079248 36 H 4.673547 2.555786 2.173229 10.236791 4.379219 37 H 5.560578 3.319525 2.159451 9.459349 5.493564 26 27 28 29 30 26 H 0.000000 27 H 1.787303 0.000000 28 H 2.509920 3.059783 0.000000 29 H 2.517385 2.930567 2.780335 0.000000 30 H 3.487197 2.416526 3.759420 2.411850 0.000000 31 H 5.038939 4.301435 3.499465 3.889878 3.045603 32 H 9.908222 8.173244 9.790423 9.461217 7.075050 33 H 9.041901 7.301798 8.837255 8.944225 6.627297 34 H 3.877787 4.556716 2.447935 2.308951 4.052743 35 H 5.575191 4.672529 5.129582 3.732348 2.300283 36 H 4.532844 4.274501 4.719097 6.602573 6.371722 37 H 4.004725 3.431333 5.744507 6.140861 5.636119 31 32 33 34 35 31 H 0.000000 32 H 7.213531 0.000000 33 H 6.568562 1.749396 0.000000 34 H 3.661621 10.514094 9.906574 0.000000 35 H 2.788771 6.629016 6.598484 4.549660 0.000000 36 H 6.657399 9.933341 8.460638 7.154834 8.290267 37 H 7.414188 9.407411 8.284862 7.698454 7.871546 36 37 36 H 0.000000 37 H 3.447480 0.000000 Framework group C1[X(C10H14N5O7P)] Deg. of freedom 105 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.521708 0.404495 -1.029959 2 6 0 1.175217 -1.154173 1.292800 3 6 0 -2.397651 0.698180 -0.451807 4 6 0 3.065590 -1.357395 0.350763 5 6 0 4.312256 -1.735119 -0.192249 6 6 0 2.668232 -0.037973 0.117341 7 6 0 -1.653683 1.642488 0.482367 8 6 0 -0.876658 2.763261 -0.240216 9 6 0 0.489721 2.098397 -0.457711 10 6 0 0.635160 1.304691 0.864148 11 7 0 4.812111 -2.981413 -0.047430 12 7 0 5.028234 -0.825081 -0.882421 13 7 0 3.360212 0.887958 -0.572133 14 7 0 2.117916 -2.043548 1.086620 15 7 0 1.435662 0.081710 0.724015 16 8 0 -0.684240 3.882753 0.605348 17 8 0 1.501357 3.016033 -0.719375 18 8 0 -4.700524 -2.065934 0.918653 19 8 0 -3.121415 -2.243242 -1.121572 20 8 0 -5.219181 -0.696520 -1.210549 21 8 0 -0.670317 0.924805 1.255888 22 8 0 -3.129669 -0.241050 0.362782 23 15 0 -4.156087 -1.251665 -0.354083 24 1 0 5.134421 1.101384 -1.597264 25 1 0 0.256398 -1.321840 1.834657 26 1 0 -3.104308 1.261160 -1.072897 27 1 0 -1.706453 0.147690 -1.098180 28 1 0 -2.375905 2.064987 1.190505 29 1 0 -1.341046 3.053837 -1.193087 30 1 0 0.375711 1.361670 -1.272663 31 1 0 1.093737 1.942294 1.629580 32 1 0 5.721925 -3.194499 -0.426695 33 1 0 4.311160 -3.670186 0.491917 34 1 0 -1.541425 4.319297 0.727777 35 1 0 2.328162 2.486916 -0.811080 36 1 0 -3.985445 -2.359797 1.507596 37 1 0 -3.552032 -2.631189 -1.901747 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3632069 0.1340089 0.1068810 377 basis functions, 724 primitive gaussians, 377 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2223.0184399059 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1531.23460582 A.U. after 9 cycles Convg = 0.8979D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000159039 RMS 0.000033813 Step number 21 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.48D+00 RLast= 2.30D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00147 0.00252 0.00288 0.00369 0.00611 Eigenvalues --- 0.01304 0.01788 0.02071 0.02118 0.02215 Eigenvalues --- 0.02231 0.02340 0.02369 0.02616 0.02783 Eigenvalues --- 0.02861 0.02963 0.03315 0.04073 0.04234 Eigenvalues --- 0.04479 0.04729 0.05103 0.05304 0.05368 Eigenvalues --- 0.05470 0.05529 0.05593 0.05718 0.05835 Eigenvalues --- 0.05893 0.06089 0.06385 0.07257 0.07927 Eigenvalues --- 0.09448 0.10518 0.11609 0.13422 0.13836 Eigenvalues --- 0.14187 0.14397 0.14990 0.15982 0.15999 Eigenvalues --- 0.16002 0.16003 0.16007 0.16033 0.16158 Eigenvalues --- 0.16909 0.17405 0.18817 0.19250 0.21218 Eigenvalues --- 0.21380 0.22010 0.22121 0.23629 0.23883 Eigenvalues --- 0.24320 0.25003 0.25029 0.25191 0.26054 Eigenvalues --- 0.27171 0.27514 0.28072 0.29650 0.33902 Eigenvalues --- 0.34052 0.34161 0.34209 0.34253 0.34309 Eigenvalues --- 0.37305 0.38485 0.39404 0.39912 0.41566 Eigenvalues --- 0.43259 0.43721 0.44100 0.45121 0.47131 Eigenvalues --- 0.49568 0.50348 0.51018 0.51162 0.51632 Eigenvalues --- 0.52232 0.53134 0.54453 0.55426 0.56214 Eigenvalues --- 0.61248 0.63105 0.65038 0.66398 0.70572 Eigenvalues --- 0.77282 0.83821 0.93882 0.99716 1.01991 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.459 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.38117 0.06598 -0.46482 -0.13161 0.08920 DIIS coeff's: 0.15559 -0.05630 -0.03921 Cosine: 0.554 > 0.500 Length: 1.624 GDIIS step was calculated using 8 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.00605401 RMS(Int)= 0.00002038 Iteration 2 RMS(Cart)= 0.00002694 RMS(Int)= 0.00001058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001058 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52842 0.00001 -0.00003 0.00000 -0.00003 2.52839 R2 2.52999 0.00001 -0.00006 0.00004 -0.00002 2.52997 R3 2.05529 -0.00004 0.00018 -0.00005 0.00013 2.05542 R4 2.47992 0.00002 -0.00022 0.00002 -0.00021 2.47971 R5 2.61763 -0.00002 0.00035 0.00001 0.00037 2.61800 R6 2.04051 -0.00002 0.00012 -0.00000 0.00012 2.04063 R7 2.87704 -0.00005 0.00017 -0.00008 0.00009 2.87712 R8 2.72642 -0.00003 0.00011 0.00005 0.00017 2.72659 R9 2.07187 -0.00002 0.00006 -0.00005 0.00001 2.07188 R10 2.06888 0.00002 -0.00005 0.00003 -0.00002 2.06885 R11 2.66693 -0.00002 -0.00002 -0.00003 -0.00005 2.66689 R12 2.64106 -0.00001 -0.00013 -0.00000 -0.00014 2.64092 R13 2.61191 0.00001 0.00038 0.00002 0.00039 2.61230 R14 2.55223 -0.00003 0.00017 -0.00001 0.00016 2.55240 R15 2.54737 0.00001 -0.00007 0.00004 -0.00003 2.54734 R16 2.54346 -0.00000 -0.00007 -0.00001 -0.00009 2.54338 R17 2.60591 -0.00004 0.00033 -0.00008 0.00025 2.60615 R18 2.91657 0.00010 -0.00065 0.00022 -0.00043 2.91614 R19 2.72567 -0.00006 0.00022 -0.00003 0.00018 2.72586 R20 2.07144 0.00001 -0.00000 -0.00001 -0.00001 2.07143 R21 2.90080 0.00002 0.00022 0.00001 0.00024 2.90104 R22 2.67599 -0.00009 0.00024 -0.00007 0.00017 2.67616 R23 2.07703 0.00001 0.00004 -0.00002 0.00001 2.07704 R24 2.92660 -0.00009 0.00001 0.00007 0.00009 2.92668 R25 2.62796 0.00012 0.00015 0.00003 0.00018 2.62814 R26 2.08720 -0.00005 -0.00015 0.00003 -0.00012 2.08708 R27 2.77483 -0.00000 -0.00016 0.00005 -0.00011 2.77472 R28 2.67384 -0.00004 -0.00011 -0.00006 -0.00017 2.67367 R29 2.07243 0.00002 0.00010 0.00000 0.00010 2.07253 R30 1.90573 -0.00004 0.00021 -0.00002 0.00019 1.90592 R31 1.90502 -0.00004 0.00022 -0.00003 0.00020 1.90522 R32 1.83247 -0.00000 0.00005 -0.00003 0.00002 1.83250 R33 1.86306 -0.00001 -0.00005 0.00004 -0.00001 1.86306 R34 3.03494 0.00016 -0.00021 0.00011 -0.00009 3.03485 R35 1.83658 0.00001 0.00046 -0.00002 0.00044 1.83702 R36 3.07208 0.00010 -0.00018 0.00017 -0.00001 3.07206 R37 1.83664 -0.00002 0.00050 -0.00004 0.00046 1.83710 R38 2.78495 -0.00001 0.00027 -0.00000 0.00027 2.78522 R39 3.04051 0.00013 -0.00001 0.00012 0.00012 3.04062 A1 2.24284 0.00000 0.00001 -0.00000 0.00001 2.24285 A2 2.01870 0.00000 0.00001 -0.00000 0.00001 2.01871 A3 2.02165 -0.00000 -0.00002 0.00000 -0.00002 2.02163 A4 1.98787 -0.00001 0.00010 0.00001 0.00011 1.98798 A5 2.19551 -0.00001 0.00021 -0.00002 0.00019 2.19570 A6 2.09970 0.00002 -0.00032 0.00001 -0.00031 2.09938 A7 1.88102 0.00002 -0.00027 0.00012 -0.00015 1.88087 A8 1.92204 -0.00000 -0.00013 0.00010 -0.00003 1.92201 A9 1.94510 -0.00003 0.00046 -0.00023 0.00023 1.94533 A10 1.90403 -0.00000 0.00005 0.00009 0.00014 1.90417 A11 1.90322 0.00000 -0.00022 -0.00011 -0.00033 1.90289 A12 1.90780 0.00001 0.00009 0.00004 0.00013 1.90793 A13 2.02591 0.00002 -0.00004 0.00007 0.00003 2.02594 A14 2.31536 -0.00002 0.00005 -0.00007 -0.00002 2.31533 A15 1.94190 -0.00000 -0.00001 0.00000 -0.00001 1.94189 A16 2.13253 0.00001 0.00001 0.00004 0.00005 2.13258 A17 2.07772 -0.00002 0.00001 -0.00004 -0.00004 2.07769 A18 2.07292 0.00000 -0.00002 0.00001 -0.00001 2.07291 A19 2.20043 0.00000 0.00009 -0.00004 0.00004 2.20047 A20 1.83650 -0.00000 0.00007 0.00002 0.00010 1.83660 A21 2.24617 -0.00000 -0.00016 0.00002 -0.00014 2.24603 A22 1.99233 0.00001 0.00017 -0.00003 0.00016 1.99248 A23 1.93221 -0.00004 -0.00013 -0.00021 -0.00033 1.93188 A24 1.88967 0.00005 -0.00049 0.00042 -0.00007 1.88960 A25 1.84332 0.00002 0.00009 -0.00009 -0.00003 1.84329 A26 1.93293 -0.00005 0.00053 -0.00024 0.00030 1.93322 A27 1.86976 0.00002 -0.00017 0.00013 -0.00003 1.86973 A28 1.77210 -0.00008 -0.00011 -0.00014 -0.00027 1.77184 A29 1.94222 0.00000 0.00022 -0.00008 0.00014 1.94235 A30 1.96617 0.00003 -0.00002 -0.00005 -0.00005 1.96612 A31 1.88185 0.00005 -0.00005 0.00017 0.00013 1.88198 A32 1.94740 0.00000 0.00007 -0.00005 0.00003 1.94743 A33 1.94559 -0.00001 -0.00011 0.00013 0.00001 1.94560 A34 1.75650 0.00003 0.00004 -0.00006 -0.00005 1.75645 A35 1.96967 -0.00001 0.00051 -0.00031 0.00020 1.96988 A36 1.87713 0.00001 -0.00006 0.00005 -0.00001 1.87712 A37 2.01580 -0.00005 -0.00077 0.00024 -0.00052 2.01528 A38 1.87300 -0.00000 0.00050 -0.00009 0.00042 1.87342 A39 1.95670 0.00003 -0.00015 0.00014 -0.00001 1.95669 A40 1.97860 -0.00006 -0.00050 0.00021 -0.00028 1.97832 A41 1.86216 0.00002 0.00048 -0.00021 0.00024 1.86240 A42 1.91456 -0.00003 -0.00041 0.00011 -0.00030 1.91426 A43 1.88157 -0.00001 0.00027 -0.00035 -0.00007 1.88150 A44 1.89957 0.00005 0.00019 0.00015 0.00034 1.89990 A45 1.92694 0.00003 -0.00000 0.00007 0.00008 1.92701 A46 2.08123 -0.00001 -0.00016 -0.00016 -0.00037 2.08086 A47 2.09895 0.00000 -0.00013 -0.00015 -0.00032 2.09862 A48 2.10036 -0.00001 -0.00009 -0.00018 -0.00032 2.10004 A49 2.06665 0.00000 -0.00001 0.00000 -0.00001 2.06664 A50 1.95280 -0.00001 -0.00005 0.00001 -0.00004 1.95276 A51 1.81289 -0.00001 0.00000 -0.00003 -0.00003 1.81286 A52 1.84551 0.00003 -0.00018 0.00000 -0.00019 1.84532 A53 2.21607 0.00005 0.00015 -0.00012 0.00000 2.21607 A54 2.21624 -0.00008 -0.00032 -0.00008 -0.00043 2.21581 A55 1.88722 0.00000 -0.00037 0.00019 -0.00018 1.88704 A56 1.84776 -0.00002 -0.00006 0.00003 -0.00002 1.84773 A57 1.96504 -0.00000 0.00029 -0.00012 0.00017 1.96521 A58 1.91819 -0.00000 -0.00018 -0.00014 -0.00032 1.91787 A59 1.92513 -0.00001 -0.00024 0.00012 -0.00020 1.92493 A60 2.07261 -0.00002 0.00064 -0.00017 0.00048 2.07309 A61 1.85526 -0.00001 0.00028 -0.00002 0.00026 1.85552 A62 1.98996 0.00001 0.00002 0.00009 0.00011 1.99008 A63 1.75345 -0.00000 -0.00024 -0.00010 -0.00034 1.75310 A64 1.99820 -0.00000 -0.00028 -0.00012 -0.00040 1.99780 A65 1.75935 0.00001 0.00015 0.00011 0.00026 1.75961 A66 2.07431 -0.00001 0.00010 0.00005 0.00015 2.07446 D1 0.00268 0.00002 -0.00036 0.00009 -0.00028 0.00240 D2 -3.13774 -0.00002 -0.00012 -0.00004 -0.00016 -3.13790 D3 0.00202 -0.00001 0.00042 -0.00004 0.00037 0.00239 D4 -3.14075 0.00002 0.00017 0.00009 0.00026 -3.14049 D5 0.01084 -0.00003 0.00063 0.00001 0.00064 0.01148 D6 3.13662 0.00000 -0.00005 0.00013 0.00007 3.13669 D7 -0.01473 0.00004 -0.00091 0.00014 -0.00076 -0.01550 D8 -3.05075 0.00003 0.00292 0.00217 0.00508 -3.04567 D9 -3.14147 0.00001 -0.00027 0.00003 -0.00023 3.14148 D10 0.10570 0.00001 0.00356 0.00206 0.00561 0.11131 D11 -3.08700 0.00000 0.00139 -0.00155 -0.00017 -3.08717 D12 1.11918 0.00001 0.00125 -0.00125 0.00000 1.11918 D13 -0.92555 -0.00002 0.00182 -0.00155 0.00027 -0.92528 D14 -1.01177 0.00001 0.00121 -0.00131 -0.00011 -1.01188 D15 -3.08878 0.00001 0.00107 -0.00102 0.00007 -3.08871 D16 1.14968 -0.00001 0.00165 -0.00131 0.00033 1.15001 D17 1.10857 0.00000 0.00155 -0.00135 0.00019 1.10876 D18 -0.96844 0.00001 0.00141 -0.00105 0.00037 -0.96807 D19 -3.01317 -0.00002 0.00198 -0.00135 0.00064 -3.01253 D20 3.01204 -0.00004 -0.00610 -0.00397 -0.01007 3.00196 D21 0.92535 -0.00005 -0.00582 -0.00421 -0.01003 0.91532 D22 -1.15716 -0.00006 -0.00583 -0.00425 -0.01008 -1.16724 D23 -3.13522 0.00001 0.00101 0.00076 0.00177 -3.13345 D24 0.00269 -0.00000 0.00084 0.00015 0.00099 0.00368 D25 0.00066 0.00001 0.00027 0.00085 0.00112 0.00178 D26 3.13856 -0.00001 0.00009 0.00024 0.00034 3.13890 D27 0.00238 0.00001 -0.00082 -0.00012 -0.00094 0.00144 D28 3.13130 0.00001 -0.00100 0.00032 -0.00068 3.13062 D29 -3.13470 0.00001 -0.00023 -0.00019 -0.00043 -3.13512 D30 -0.00578 0.00002 -0.00041 0.00025 -0.00017 -0.00595 D31 -3.13892 0.00001 0.00060 -0.00025 0.00035 -3.13857 D32 -0.00284 0.00001 -0.00012 -0.00016 -0.00028 -0.00312 D33 -3.10529 0.00006 0.00342 0.00334 0.00675 -3.09854 D34 -0.04161 -0.00007 -0.00291 -0.00396 -0.00686 -0.04848 D35 0.03998 0.00007 0.00359 0.00394 0.00753 0.04751 D36 3.10366 -0.00005 -0.00274 -0.00335 -0.00608 3.09757 D37 -0.00497 -0.00001 -0.00032 -0.00014 -0.00046 -0.00543 D38 3.13306 -0.00002 -0.00049 -0.00073 -0.00121 3.13185 D39 -0.00455 -0.00000 0.00022 0.00006 0.00028 -0.00427 D40 -3.13047 -0.00001 0.00044 -0.00048 -0.00004 -3.13051 D41 0.01157 -0.00003 0.00075 -0.00022 0.00052 0.01210 D42 3.04757 -0.00002 -0.00301 -0.00226 -0.00529 3.04229 D43 3.14004 -0.00002 0.00056 0.00022 0.00079 3.14083 D44 -0.10715 -0.00001 -0.00319 -0.00181 -0.00502 -0.11216 D45 -1.56808 0.00003 0.00151 0.00040 0.00191 -1.56618 D46 2.71668 0.00002 0.00154 0.00031 0.00185 2.71852 D47 0.51697 0.00001 0.00152 0.00024 0.00176 0.51873 D48 0.55859 -0.00000 0.00151 0.00006 0.00157 0.56016 D49 -1.43983 -0.00002 0.00154 -0.00004 0.00150 -1.43833 D50 2.64365 -0.00003 0.00153 -0.00010 0.00142 2.64507 D51 2.57710 0.00000 0.00162 0.00005 0.00166 2.57876 D52 0.57868 -0.00001 0.00165 -0.00005 0.00159 0.58027 D53 -1.62103 -0.00002 0.00163 -0.00012 0.00151 -1.61952 D54 1.95008 -0.00001 -0.00247 0.00015 -0.00232 1.94776 D55 -0.21490 -0.00001 -0.00266 0.00037 -0.00229 -0.21719 D56 -2.27618 0.00004 -0.00323 0.00062 -0.00260 -2.27878 D57 -0.65884 -0.00000 0.00010 -0.00045 -0.00034 -0.65918 D58 -2.81738 0.00004 0.00074 -0.00054 0.00021 -2.81717 D59 1.29855 0.00001 0.00065 -0.00055 0.00010 1.29865 D60 1.38399 -0.00002 0.00027 -0.00054 -0.00026 1.38373 D61 -0.77455 0.00003 0.00092 -0.00063 0.00028 -0.77426 D62 -2.94181 -0.00000 0.00082 -0.00064 0.00018 -2.94163 D63 -2.75719 0.00000 0.00014 -0.00029 -0.00014 -2.75733 D64 1.36746 0.00005 0.00079 -0.00039 0.00040 1.36786 D65 -0.79980 0.00001 0.00069 -0.00040 0.00029 -0.79950 D66 -1.23696 -0.00005 0.00111 -0.00192 -0.00083 -1.23778 D67 3.11720 0.00001 0.00115 -0.00181 -0.00065 3.11655 D68 0.97408 -0.00002 0.00117 -0.00195 -0.00078 0.97331 D69 2.62911 0.00001 -0.00127 0.00024 -0.00103 2.62807 D70 0.56069 0.00004 -0.00162 0.00068 -0.00094 0.55975 D71 -1.52677 0.00001 -0.00167 0.00066 -0.00101 -1.52778 D72 -1.52773 -0.00001 -0.00103 -0.00006 -0.00109 -1.52882 D73 2.68704 0.00002 -0.00138 0.00039 -0.00099 2.68604 D74 0.59958 -0.00001 -0.00143 0.00036 -0.00106 0.59852 D75 0.66854 -0.00002 -0.00138 0.00024 -0.00114 0.66740 D76 -1.39988 0.00002 -0.00174 0.00069 -0.00105 -1.40092 D77 2.79585 -0.00001 -0.00178 0.00066 -0.00112 2.79474 D78 3.10973 0.00000 0.00107 0.00015 0.00121 3.11094 D79 1.10219 0.00001 0.00119 0.00028 0.00148 1.10367 D80 -1.05057 0.00003 0.00124 0.00009 0.00133 -1.04924 D81 -2.42195 -0.00003 -0.00070 -0.00223 -0.00292 -2.42487 D82 0.84696 -0.00004 0.00387 0.00022 0.00410 0.85106 D83 -0.36478 -0.00004 -0.00023 -0.00259 -0.00284 -0.36762 D84 2.90413 -0.00005 0.00435 -0.00015 0.00419 2.90832 D85 1.72557 0.00001 0.00003 -0.00262 -0.00260 1.72298 D86 -1.28870 0.00000 0.00461 -0.00018 0.00443 -1.28427 D87 -0.22128 -0.00001 0.00263 -0.00064 0.00199 -0.21929 D88 -2.35209 0.00006 0.00281 -0.00058 0.00223 -2.34986 D89 1.85815 -0.00002 0.00242 -0.00059 0.00182 1.85997 D90 1.00587 0.00006 0.00222 0.00197 0.00419 1.01006 D91 -3.05916 0.00005 0.00209 0.00186 0.00395 -3.05521 D92 -0.82029 0.00004 0.00206 0.00190 0.00396 -0.81634 D93 1.78067 0.00004 0.00292 0.00185 0.00476 1.78544 D94 -0.43255 0.00003 0.00286 0.00183 0.00469 -0.42786 D95 -2.68064 0.00004 0.00279 0.00177 0.00456 -2.67608 D96 3.13913 0.00001 -0.00027 0.00024 -0.00004 3.13909 D97 1.23649 0.00001 -0.00055 0.00026 -0.00029 1.23620 D98 -0.96154 0.00002 -0.00038 0.00030 -0.00008 -0.96162 Item Value Threshold Converged? Maximum Force 0.000159 0.002500 YES RMS Force 0.000034 0.001667 YES Maximum Displacement 0.034173 0.010000 NO RMS Displacement 0.006054 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.361644 0.000000 3 C 6.948916 4.384645 0.000000 4 C 2.670291 2.121904 5.891607 0.000000 5 C 2.307256 3.519088 7.142281 1.411255 0.000000 6 C 2.224211 2.203896 5.148810 1.397515 2.382995 7 C 6.477746 4.059656 1.522509 5.594243 6.889741 8 C 5.945215 4.680979 2.573450 5.734590 6.869172 9 C 4.411870 3.757557 3.207530 4.386778 5.421839 10 C 4.415826 2.553829 3.359625 3.640775 4.886116 11 N 3.537565 4.285149 8.104864 2.418002 1.350669 12 N 1.337967 4.436872 7.592704 2.378188 1.347994 13 N 1.338802 3.524606 5.760378 2.445355 2.816219 14 N 4.031373 1.312208 5.501740 1.382372 2.558623 15 N 3.564332 1.385385 4.053198 2.206259 3.523634 16 O 6.471594 5.413065 3.768108 6.448866 7.560853 17 O 4.005652 4.642151 4.542783 4.767110 5.546358 18 O 9.746640 5.959238 3.849852 7.822353 9.091207 19 O 8.104827 5.064999 3.102988 6.440902 7.529217 20 O 9.813975 6.888426 3.238471 8.467274 9.654875 21 O 5.696971 2.780671 2.439362 4.470964 5.831384 22 O 7.802575 4.495416 1.442849 6.293857 7.609968 23 P 8.867096 5.586615 2.627957 7.265270 8.493367 24 H 1.087683 5.395956 7.628688 3.757700 3.270476 25 H 5.420299 1.079855 4.041452 3.177400 4.553073 26 H 7.673512 5.452192 1.096392 6.851728 8.047504 27 H 6.232568 3.961875 1.094791 5.208492 6.370947 28 H 7.434833 4.794261 2.136762 6.483512 7.816471 29 H 6.437908 5.498029 2.686491 6.425716 7.479229 30 H 4.264469 3.682778 2.965514 4.158251 5.127540 31 H 4.600502 3.115248 4.250344 4.048684 5.212590 32 H 3.841379 5.271772 9.006580 3.321906 2.042473 33 H 4.354629 4.099435 8.063025 2.630646 2.052432 34 H 7.428738 6.136842 3.904715 7.321013 8.472104 35 H 3.033161 4.361217 5.063966 4.084029 4.706736 36 H 9.297763 5.303491 3.962318 7.215832 8.494009 37 H 8.688443 5.914066 3.809043 7.130069 8.124020 6 7 8 9 10 6 C 0.000000 7 C 4.651457 0.000000 8 C 4.532955 1.543156 0.000000 9 C 3.105789 2.384151 1.535163 0.000000 10 C 2.548094 2.344768 2.373404 1.548734 0.000000 11 N 3.645186 7.967746 8.088863 6.684279 6.053595 12 N 2.681097 7.253417 6.941177 5.416900 5.184714 13 N 1.345897 5.178724 4.645905 3.118009 3.108097 14 N 2.294591 5.308803 5.817803 4.712155 3.668495 15 N 1.379117 3.468598 3.669413 2.521327 1.468316 16 O 5.182012 2.444118 1.416164 2.386120 2.907669 17 O 3.375192 3.644697 2.439289 1.390751 2.486987 18 O 7.685953 4.818387 6.266920 6.795073 6.311431 19 O 6.333343 4.457320 5.561162 5.693786 5.546809 20 O 8.032219 4.584400 5.633278 6.401611 6.526294 21 O 3.656618 1.442461 2.379112 2.379135 1.414848 22 O 5.804430 2.395919 3.803246 4.385813 4.099040 23 P 6.952918 3.915898 5.184895 5.730391 5.568038 24 H 3.212477 7.120600 6.383861 4.886410 5.132159 25 H 3.227235 3.776265 4.719737 4.124246 2.825714 26 H 6.033700 2.160713 2.812931 3.739704 4.210324 27 H 4.541514 2.176280 2.875375 3.004705 3.264550 28 H 5.569778 1.096153 2.186854 3.306258 3.123394 29 H 5.230986 2.212640 1.099123 2.192252 3.346340 30 H 3.026067 2.697364 2.144544 1.104433 2.153570 31 H 2.945816 2.993125 2.838162 2.178392 1.096737 32 H 4.425312 8.868720 8.894661 7.444897 6.912091 33 H 4.003967 7.989448 8.299177 6.986622 6.196460 34 H 6.089764 2.690689 1.949372 3.234897 3.721021 35 H 2.712368 4.270798 3.267269 1.912045 2.659249 36 H 7.182195 4.743172 6.241085 6.614432 5.931668 37 H 7.053068 5.251053 6.247561 6.393118 6.388327 11 12 13 14 15 11 N 0.000000 12 N 2.322482 0.000000 13 N 4.166029 2.411018 0.000000 14 N 3.070098 3.719246 3.590147 0.000000 15 N 4.623861 4.038574 2.456398 2.261500 0.000000 16 O 8.818117 7.550921 5.168989 6.573076 4.353888 17 O 6.884410 5.218140 2.829924 5.408167 3.270715 18 O 9.610292 9.975347 8.714396 6.823948 6.503666 19 O 8.061763 8.294180 7.232439 5.710251 5.451461 20 O 10.368759 10.265877 8.753893 7.815938 6.976781 21 O 6.857431 6.333529 4.425871 4.076624 2.329810 22 O 8.410747 8.272298 6.651241 5.594222 4.587328 23 P 9.149464 9.218333 7.822680 6.494546 5.851741 24 H 4.379034 2.057605 2.060196 5.118106 4.484347 25 H 5.201291 5.513697 4.506620 2.132116 2.143433 26 H 9.040399 8.398221 6.492827 6.546047 5.019684 27 H 7.306858 6.807727 5.144687 4.918681 3.628072 28 H 8.870261 8.214980 6.115692 6.090153 4.321691 29 H 8.697820 7.466874 5.214431 6.570469 4.496117 30 H 6.331939 5.159055 3.103151 4.497159 2.597490 31 H 6.391164 5.423628 3.329268 4.149163 2.097549 32 H 1.008568 2.510478 4.718489 4.074866 5.516373 33 H 1.008198 3.239952 4.776240 2.794698 4.732871 34 H 9.709776 8.498705 6.123447 7.349078 5.178917 35 H 6.055333 4.274512 1.918710 4.917301 2.990158 36 H 8.956988 9.451241 8.295445 6.126765 5.995118 37 H 8.603672 8.851007 7.884847 6.462322 6.269819 16 17 18 19 20 16 O 0.000000 17 O 2.699142 0.000000 18 O 7.182852 8.183634 0.000000 19 O 6.819663 7.021509 2.586240 0.000000 20 O 6.689839 7.694378 2.584314 2.607628 0.000000 21 O 3.027791 3.604062 5.030409 4.669353 5.422443 22 O 4.800785 5.763218 2.470845 2.492728 2.655262 23 P 6.270525 7.097840 1.605972 1.625666 1.473874 24 H 6.815666 4.200229 10.636627 8.934691 10.524761 25 H 5.429550 5.185653 5.095907 4.598693 6.300400 26 H 3.944020 4.940465 4.191876 3.498153 2.881914 27 H 4.230975 4.318409 4.236495 2.783302 3.622801 28 H 2.551905 4.426135 4.744748 4.947587 4.624688 29 H 2.086443 2.882418 6.476554 5.589866 5.391944 30 H 3.317743 2.076105 6.505919 5.032559 5.965640 31 H 2.824622 2.613645 7.081823 6.558068 7.408032 32 H 9.601821 7.515699 10.576425 8.946148 11.268378 33 H 9.056223 7.354082 9.170371 7.764084 10.145326 34 H 0.969715 3.612979 7.124721 7.001009 6.506384 35 H 3.610396 0.985888 8.551348 7.231837 8.203212 36 H 7.118095 7.996725 0.972110 2.772229 3.417473 37 H 7.546704 7.676287 3.099585 0.972151 2.644221 21 22 23 24 25 21 O 0.000000 22 O 2.864122 0.000000 23 P 4.416230 1.609027 0.000000 24 H 6.470633 8.597689 9.670668 0.000000 25 H 2.498426 3.843876 4.930482 6.437888 0.000000 26 H 3.385277 2.078272 2.813936 8.256501 5.137712 27 H 2.686630 2.076143 2.922559 6.923927 3.819839 28 H 2.052693 2.563148 4.064874 8.069693 4.337085 29 H 3.313801 4.059316 5.211134 6.777782 5.555713 30 H 2.772056 4.185561 5.314312 4.779060 4.108270 31 H 2.070481 4.919866 6.459910 5.236381 3.376317 32 H 7.789260 9.365770 10.080932 4.491021 6.204380 33 H 6.820880 8.194957 8.859815 5.273537 4.874472 34 H 3.543478 4.843877 6.245875 7.767793 6.023081 35 H 3.962985 6.211901 7.501212 3.227350 5.079843 36 H 4.673689 2.553926 2.173466 10.236555 4.378299 37 H 5.570821 3.319000 2.159397 9.476639 5.512295 26 27 28 29 30 26 H 0.000000 27 H 1.787381 0.000000 28 H 2.510009 3.059847 0.000000 29 H 2.517610 2.931947 2.779757 0.000000 30 H 3.484699 2.414482 3.759284 2.411870 0.000000 31 H 5.038880 4.299755 3.501686 3.890241 3.045576 32 H 9.910726 8.175736 9.791671 9.465660 7.080334 33 H 9.044122 7.304119 8.838330 8.948253 6.632370 34 H 3.879837 4.557891 2.448897 2.308645 4.052752 35 H 5.573344 4.669933 5.130362 3.732517 2.299812 36 H 4.530515 4.273471 4.717317 6.601280 6.370747 37 H 3.994322 3.435842 5.742717 6.138257 5.643305 31 32 33 34 35 31 H 0.000000 32 H 7.209492 0.000000 33 H 6.565007 1.749410 0.000000 34 H 3.662602 10.514569 9.906959 0.000000 35 H 2.788402 6.629908 6.599458 4.550291 0.000000 36 H 6.657746 9.936389 8.463867 7.154101 8.289206 37 H 7.425117 9.440313 8.319011 7.696308 7.880177 36 37 36 H 0.000000 37 H 3.452543 0.000000 Framework group C1[X(C10H14N5O7P)] Deg. of freedom 105 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.523715 0.406561 -1.030184 2 6 0 1.177661 -1.156640 1.290217 3 6 0 -2.395088 0.694447 -0.451637 4 6 0 3.069330 -1.357009 0.350046 5 6 0 4.316997 -1.733017 -0.191790 6 6 0 2.669668 -0.038653 0.114982 7 6 0 -1.652889 1.639392 0.483379 8 6 0 -0.877340 2.761676 -0.237964 9 6 0 0.489229 2.097631 -0.457642 10 6 0 0.636239 1.302323 0.863135 11 7 0 4.818230 -2.978859 -0.047050 12 7 0 5.032198 -0.822056 -0.881518 13 7 0 3.360729 0.888132 -0.574178 14 7 0 2.122052 -2.044423 1.085628 15 7 0 1.435988 0.079263 0.720038 16 8 0 -0.684808 3.880088 0.609153 17 8 0 1.500596 3.015937 -0.718483 18 8 0 -4.699832 -2.067742 0.919431 19 8 0 -3.135876 -2.240757 -1.133067 20 8 0 -5.227849 -0.685449 -1.199329 21 8 0 -0.668620 0.922360 1.256535 22 8 0 -3.125762 -0.246458 0.362380 23 15 0 -4.161049 -1.249208 -0.352913 24 1 0 5.135984 1.104362 -1.596977 25 1 0 0.258540 -1.325322 1.831371 26 1 0 -3.102439 1.256714 -1.072592 27 1 0 -1.702997 0.145118 -1.098022 28 1 0 -2.375993 2.060001 1.191730 29 1 0 -1.342748 3.053395 -1.189996 30 1 0 0.374852 1.362252 -1.273674 31 1 0 1.096249 1.939121 1.628453 32 1 0 5.731316 -3.188732 -0.420461 33 1 0 4.320169 -3.666612 0.496453 34 1 0 -1.542096 4.316248 0.732322 35 1 0 2.327211 2.486989 -0.812809 36 1 0 -3.982028 -2.364504 1.503971 37 1 0 -3.572586 -2.619417 -1.914718 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3636775 0.1337792 0.1067696 377 basis functions, 724 primitive gaussians, 377 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2222.6931249661 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1531.23460849 A.U. after 10 cycles Convg = 0.4034D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000260326 RMS 0.000049783 Step number 22 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.07D+00 RLast= 2.97D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00156 0.00204 0.00291 0.00337 0.00508 Eigenvalues --- 0.01303 0.01759 0.02038 0.02118 0.02230 Eigenvalues --- 0.02238 0.02343 0.02369 0.02635 0.02826 Eigenvalues --- 0.02911 0.02995 0.03331 0.04132 0.04249 Eigenvalues --- 0.04463 0.04802 0.05108 0.05314 0.05357 Eigenvalues --- 0.05466 0.05509 0.05599 0.05721 0.05855 Eigenvalues --- 0.05932 0.06118 0.06358 0.07270 0.07886 Eigenvalues --- 0.09433 0.10393 0.11601 0.13365 0.13821 Eigenvalues --- 0.14180 0.14397 0.14942 0.15970 0.15994 Eigenvalues --- 0.16000 0.16005 0.16010 0.16094 0.16176 Eigenvalues --- 0.16932 0.17469 0.18673 0.19138 0.21249 Eigenvalues --- 0.21421 0.22012 0.22145 0.23553 0.23877 Eigenvalues --- 0.24485 0.25001 0.25031 0.25183 0.26038 Eigenvalues --- 0.26394 0.27731 0.28071 0.29704 0.33928 Eigenvalues --- 0.34052 0.34079 0.34195 0.34254 0.34297 Eigenvalues --- 0.36641 0.38485 0.39596 0.39899 0.41595 Eigenvalues --- 0.43185 0.43568 0.44095 0.44996 0.47366 Eigenvalues --- 0.49543 0.50387 0.51040 0.51169 0.51629 Eigenvalues --- 0.52231 0.53142 0.54389 0.55407 0.57601 Eigenvalues --- 0.61248 0.63287 0.64426 0.65331 0.70028 Eigenvalues --- 0.77251 0.89419 0.94026 0.99603 1.06163 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.367 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.73043 -0.23737 -0.94661 0.18408 0.33644 DIIS coeff's: 0.05674 -0.20422 0.03536 0.04515 Cosine: 0.579 > 0.500 Length: 2.236 GDIIS step was calculated using 9 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.00640765 RMS(Int)= 0.00002209 Iteration 2 RMS(Cart)= 0.00002806 RMS(Int)= 0.00001158 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001158 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52839 0.00002 -0.00000 -0.00000 -0.00000 2.52839 R2 2.52997 0.00003 0.00001 0.00001 0.00002 2.52999 R3 2.05542 -0.00009 0.00001 -0.00004 -0.00003 2.05540 R4 2.47971 0.00008 -0.00011 0.00003 -0.00008 2.47964 R5 2.61800 -0.00013 0.00018 -0.00008 0.00009 2.61809 R6 2.04063 -0.00006 0.00005 -0.00002 0.00003 2.04066 R7 2.87712 -0.00004 -0.00001 -0.00008 -0.00009 2.87703 R8 2.72659 -0.00009 0.00013 -0.00011 0.00002 2.72661 R9 2.07188 -0.00001 -0.00001 -0.00001 -0.00002 2.07186 R10 2.06885 0.00001 -0.00001 0.00004 0.00003 2.06889 R11 2.66689 -0.00001 -0.00007 0.00000 -0.00007 2.66681 R12 2.64092 0.00002 -0.00008 0.00005 -0.00003 2.64089 R13 2.61230 -0.00011 0.00024 -0.00006 0.00018 2.61249 R14 2.55240 -0.00006 0.00005 0.00005 0.00010 2.55249 R15 2.54734 0.00003 -0.00000 0.00001 0.00001 2.54735 R16 2.54338 0.00003 -0.00005 0.00003 -0.00002 2.54336 R17 2.60615 -0.00012 0.00012 -0.00000 0.00011 2.60627 R18 2.91614 0.00018 0.00028 0.00014 0.00042 2.91657 R19 2.72586 -0.00009 -0.00006 -0.00004 -0.00010 2.72576 R20 2.07143 0.00000 -0.00002 0.00001 -0.00001 2.07142 R21 2.90104 -0.00004 0.00024 -0.00006 0.00017 2.90121 R22 2.67616 -0.00016 -0.00013 -0.00016 -0.00029 2.67587 R23 2.07704 0.00000 0.00002 0.00000 0.00002 2.07706 R24 2.92668 -0.00010 0.00006 -0.00018 -0.00013 2.92656 R25 2.62814 0.00008 0.00035 -0.00005 0.00030 2.62844 R26 2.08708 -0.00004 -0.00023 -0.00001 -0.00024 2.08683 R27 2.77472 0.00003 0.00007 -0.00003 0.00004 2.77476 R28 2.67367 0.00002 -0.00021 0.00009 -0.00011 2.67356 R29 2.07253 -0.00002 0.00000 0.00003 0.00003 2.07256 R30 1.90592 -0.00011 0.00007 -0.00003 0.00004 1.90596 R31 1.90522 -0.00012 0.00008 -0.00003 0.00004 1.90526 R32 1.83250 -0.00001 0.00000 -0.00003 -0.00002 1.83247 R33 1.86306 -0.00003 -0.00003 -0.00007 -0.00010 1.86295 R34 3.03485 0.00016 0.00027 -0.00007 0.00020 3.03505 R35 1.83702 -0.00022 0.00030 -0.00015 0.00015 1.83717 R36 3.07206 0.00010 0.00026 -0.00007 0.00019 3.07225 R37 1.83710 -0.00026 0.00028 -0.00017 0.00011 1.83721 R38 2.78522 -0.00016 0.00014 -0.00005 0.00009 2.78531 R39 3.04062 0.00010 0.00035 -0.00004 0.00030 3.04093 A1 2.24285 -0.00000 0.00010 -0.00003 0.00008 2.24292 A2 2.01871 0.00000 -0.00003 -0.00001 -0.00003 2.01868 A3 2.02163 0.00000 -0.00008 0.00003 -0.00004 2.02158 A4 1.98798 -0.00002 0.00011 -0.00006 0.00004 1.98802 A5 2.19570 -0.00002 0.00001 -0.00002 -0.00001 2.19569 A6 2.09938 0.00004 -0.00013 0.00009 -0.00003 2.09935 A7 1.88087 0.00005 -0.00003 0.00020 0.00017 1.88104 A8 1.92201 -0.00000 0.00033 -0.00035 -0.00002 1.92199 A9 1.94533 -0.00004 -0.00027 0.00017 -0.00009 1.94524 A10 1.90417 -0.00001 0.00015 0.00002 0.00017 1.90434 A11 1.90289 -0.00001 -0.00028 0.00000 -0.00028 1.90262 A12 1.90793 0.00001 0.00009 -0.00003 0.00006 1.90799 A13 2.02594 0.00003 0.00014 0.00002 0.00016 2.02610 A14 2.31533 -0.00001 -0.00019 0.00002 -0.00016 2.31517 A15 1.94189 -0.00001 0.00005 -0.00004 0.00001 1.94190 A16 2.13258 0.00001 0.00007 0.00002 0.00008 2.13266 A17 2.07769 -0.00002 -0.00008 0.00001 -0.00008 2.07761 A18 2.07291 0.00000 0.00001 -0.00002 -0.00001 2.07290 A19 2.20047 -0.00001 -0.00004 -0.00006 -0.00010 2.20037 A20 1.83660 0.00000 0.00002 -0.00002 -0.00001 1.83660 A21 2.24603 0.00001 0.00001 0.00009 0.00010 2.24614 A22 1.99248 -0.00000 0.00019 -0.00023 -0.00006 1.99242 A23 1.93188 -0.00000 -0.00018 -0.00002 -0.00021 1.93167 A24 1.88960 0.00004 0.00022 0.00020 0.00042 1.89002 A25 1.84329 -0.00002 0.00012 0.00002 0.00017 1.84346 A26 1.93322 -0.00004 -0.00027 -0.00015 -0.00043 1.93280 A27 1.86973 0.00002 -0.00011 0.00021 0.00009 1.86982 A28 1.77184 -0.00005 -0.00012 0.00021 0.00011 1.77195 A29 1.94235 -0.00001 0.00007 -0.00008 -0.00001 1.94234 A30 1.96612 0.00003 -0.00014 -0.00005 -0.00020 1.96592 A31 1.88198 0.00002 0.00023 0.00001 0.00024 1.88222 A32 1.94743 0.00001 -0.00013 -0.00009 -0.00024 1.94719 A33 1.94560 -0.00000 0.00009 0.00002 0.00012 1.94571 A34 1.75645 0.00004 0.00025 0.00019 0.00048 1.75693 A35 1.96988 -0.00003 0.00001 -0.00006 -0.00007 1.96981 A36 1.87712 0.00002 0.00010 0.00014 0.00023 1.87735 A37 2.01528 -0.00004 -0.00063 -0.00005 -0.00069 2.01459 A38 1.87342 -0.00002 0.00045 -0.00020 0.00024 1.87366 A39 1.95669 0.00003 -0.00010 0.00001 -0.00008 1.95661 A40 1.97832 -0.00007 -0.00023 -0.00013 -0.00038 1.97794 A41 1.86240 0.00001 0.00037 -0.00015 0.00026 1.86266 A42 1.91426 -0.00001 -0.00036 0.00013 -0.00024 1.91402 A43 1.88150 0.00003 0.00005 -0.00001 0.00001 1.88152 A44 1.89990 0.00003 0.00016 -0.00003 0.00014 1.90004 A45 1.92701 0.00001 0.00003 0.00021 0.00022 1.92723 A46 2.08086 -0.00000 -0.00030 -0.00019 -0.00054 2.08032 A47 2.09862 0.00000 -0.00021 -0.00023 -0.00048 2.09814 A48 2.10004 -0.00001 -0.00027 -0.00024 -0.00056 2.09948 A49 2.06664 0.00001 -0.00005 0.00001 -0.00004 2.06660 A50 1.95276 -0.00001 -0.00007 0.00005 -0.00002 1.95274 A51 1.81286 -0.00001 -0.00009 0.00007 -0.00002 1.81284 A52 1.84532 0.00004 -0.00010 0.00006 -0.00003 1.84529 A53 2.21607 0.00003 -0.00007 -0.00020 -0.00026 2.21581 A54 2.21581 -0.00007 -0.00025 0.00012 -0.00011 2.21570 A55 1.88704 0.00003 0.00013 -0.00011 0.00002 1.88707 A56 1.84773 -0.00003 -0.00047 -0.00018 -0.00065 1.84709 A57 1.96521 -0.00003 -0.00013 0.00003 -0.00010 1.96511 A58 1.91787 -0.00000 -0.00027 -0.00001 -0.00028 1.91759 A59 1.92493 0.00001 -0.00012 0.00020 0.00018 1.92511 A60 2.07309 -0.00011 0.00006 -0.00008 -0.00002 2.07307 A61 1.85552 -0.00003 0.00003 -0.00000 0.00003 1.85555 A62 1.99008 0.00002 0.00016 0.00008 0.00024 1.99032 A63 1.75310 0.00001 -0.00030 -0.00001 -0.00032 1.75278 A64 1.99780 0.00000 -0.00018 -0.00013 -0.00030 1.99750 A65 1.75961 0.00002 0.00014 0.00017 0.00031 1.75992 A66 2.07446 -0.00003 0.00013 -0.00009 0.00004 2.07450 D1 0.00240 0.00003 0.00016 -0.00017 -0.00000 0.00240 D2 -3.13790 -0.00001 -0.00036 0.00033 -0.00002 -3.13793 D3 0.00239 -0.00001 0.00003 0.00033 0.00036 0.00274 D4 -3.14049 0.00003 0.00055 -0.00017 0.00037 -3.14012 D5 0.01148 -0.00003 0.00042 -0.00023 0.00018 0.01166 D6 3.13669 -0.00000 -0.00028 -0.00010 -0.00037 3.13632 D7 -0.01550 0.00003 -0.00077 0.00019 -0.00059 -0.01608 D8 -3.04567 -0.00000 0.00268 0.00035 0.00305 -3.04262 D9 3.14148 0.00001 -0.00013 0.00006 -0.00007 3.14141 D10 0.11131 -0.00003 0.00333 0.00022 0.00356 0.11487 D11 -3.08717 -0.00001 -0.00045 0.00042 -0.00002 -3.08718 D12 1.11918 0.00002 -0.00060 0.00057 -0.00004 1.11914 D13 -0.92528 -0.00003 -0.00050 0.00021 -0.00029 -0.92556 D14 -1.01188 0.00001 -0.00009 0.00035 0.00028 -1.01160 D15 -3.08871 0.00003 -0.00024 0.00050 0.00025 -3.08847 D16 1.15001 -0.00001 -0.00014 0.00014 0.00000 1.15001 D17 1.10876 -0.00001 0.00007 0.00019 0.00027 1.10904 D18 -0.96807 0.00001 -0.00008 0.00033 0.00024 -0.96783 D19 -3.01253 -0.00003 0.00002 -0.00003 -0.00000 -3.01253 D20 3.00196 -0.00002 -0.00623 -0.00387 -0.01011 2.99186 D21 0.91532 -0.00004 -0.00670 -0.00357 -0.01027 0.90505 D22 -1.16724 -0.00004 -0.00674 -0.00355 -0.01028 -1.17752 D23 -3.13345 -0.00000 0.00113 0.00041 0.00154 -3.13191 D24 0.00368 -0.00001 0.00068 -0.00000 0.00068 0.00436 D25 0.00178 0.00001 0.00094 0.00071 0.00164 0.00342 D26 3.13890 0.00000 0.00048 0.00030 0.00078 3.13968 D27 0.00144 0.00003 -0.00052 0.00020 -0.00032 0.00112 D28 3.13062 0.00001 -0.00071 0.00015 -0.00056 3.13006 D29 -3.13512 0.00002 -0.00037 -0.00004 -0.00040 -3.13553 D30 -0.00595 0.00000 -0.00056 -0.00009 -0.00064 -0.00659 D31 -3.13857 0.00001 0.00029 -0.00010 0.00019 -3.13838 D32 -0.00312 0.00002 0.00010 0.00019 0.00029 -0.00283 D33 -3.09854 0.00006 0.00502 0.00361 0.00863 -3.08991 D34 -0.04848 -0.00008 -0.00476 -0.00455 -0.00931 -0.05779 D35 0.04751 0.00006 0.00548 0.00402 0.00949 0.05700 D36 3.09757 -0.00007 -0.00430 -0.00415 -0.00845 3.08912 D37 -0.00543 -0.00001 -0.00052 -0.00002 -0.00054 -0.00597 D38 3.13185 -0.00002 -0.00096 -0.00041 -0.00137 3.13047 D39 -0.00427 -0.00001 0.00017 -0.00034 -0.00017 -0.00443 D40 -3.13051 0.00001 0.00041 -0.00028 0.00013 -3.13038 D41 0.01210 -0.00002 0.00076 -0.00005 0.00070 0.01280 D42 3.04229 0.00002 -0.00272 -0.00024 -0.00294 3.03935 D43 3.14083 -0.00003 0.00056 -0.00010 0.00045 3.14129 D44 -0.11216 0.00001 -0.00291 -0.00029 -0.00319 -0.11535 D45 -1.56618 -0.00001 0.00016 -0.00101 -0.00084 -1.56702 D46 2.71852 0.00000 -0.00007 -0.00109 -0.00117 2.71735 D47 0.51873 -0.00001 -0.00014 -0.00102 -0.00115 0.51758 D48 0.56016 -0.00002 0.00013 -0.00116 -0.00102 0.55914 D49 -1.43833 -0.00001 -0.00010 -0.00125 -0.00135 -1.43968 D50 2.64507 -0.00002 -0.00016 -0.00117 -0.00133 2.64373 D51 2.57876 -0.00002 -0.00006 -0.00098 -0.00103 2.57773 D52 0.58027 -0.00002 -0.00029 -0.00106 -0.00135 0.57892 D53 -1.61952 -0.00003 -0.00036 -0.00099 -0.00134 -1.62085 D54 1.94776 -0.00000 -0.00107 0.00102 -0.00004 1.94772 D55 -0.21719 0.00001 -0.00127 0.00131 0.00005 -0.21714 D56 -2.27878 0.00005 -0.00097 0.00137 0.00040 -2.27837 D57 -0.65918 0.00001 0.00094 0.00052 0.00145 -0.65773 D58 -2.81717 0.00004 0.00152 0.00049 0.00201 -2.81516 D59 1.29865 0.00001 0.00157 0.00042 0.00199 1.30064 D60 1.38373 -0.00002 0.00105 0.00053 0.00158 1.38531 D61 -0.77426 0.00002 0.00164 0.00050 0.00214 -0.77213 D62 -2.94163 -0.00002 0.00169 0.00043 0.00212 -2.93951 D63 -2.75733 -0.00000 0.00124 0.00050 0.00173 -2.75560 D64 1.36786 0.00003 0.00183 0.00047 0.00229 1.37015 D65 -0.79950 0.00000 0.00187 0.00040 0.00228 -0.79723 D66 -1.23778 -0.00004 -0.00175 -0.00113 -0.00287 -1.24065 D67 3.11655 0.00001 -0.00177 -0.00134 -0.00312 3.11343 D68 0.97331 -0.00002 -0.00181 -0.00124 -0.00306 0.97025 D69 2.62807 0.00003 -0.00139 -0.00003 -0.00142 2.62665 D70 0.55975 0.00002 -0.00156 0.00016 -0.00139 0.55836 D71 -1.52778 0.00000 -0.00160 -0.00006 -0.00167 -1.52945 D72 -1.52882 -0.00000 -0.00153 -0.00000 -0.00154 -1.53035 D73 2.68604 -0.00000 -0.00170 0.00019 -0.00151 2.68454 D74 0.59852 -0.00002 -0.00175 -0.00004 -0.00179 0.59673 D75 0.66740 -0.00001 -0.00176 -0.00019 -0.00195 0.66545 D76 -1.40092 -0.00001 -0.00192 -0.00000 -0.00192 -1.40285 D77 2.79474 -0.00003 -0.00197 -0.00023 -0.00221 2.79253 D78 3.11094 -0.00002 0.00310 -0.00004 0.00307 3.11400 D79 1.10367 -0.00003 0.00319 -0.00021 0.00297 1.10664 D80 -1.04924 0.00001 0.00316 0.00010 0.00326 -1.04598 D81 -2.42487 -0.00002 -0.00427 0.00026 -0.00403 -2.42890 D82 0.85106 -0.00007 -0.00009 0.00046 0.00035 0.85141 D83 -0.36762 -0.00003 -0.00392 -0.00002 -0.00392 -0.37154 D84 2.90832 -0.00008 0.00026 0.00018 0.00046 2.90877 D85 1.72298 0.00002 -0.00377 0.00020 -0.00357 1.71941 D86 -1.28427 -0.00003 0.00041 0.00041 0.00081 -1.28346 D87 -0.21929 0.00000 0.00179 -0.00091 0.00087 -0.21841 D88 -2.34986 0.00006 0.00183 -0.00066 0.00117 -2.34869 D89 1.85997 0.00000 0.00159 -0.00073 0.00086 1.86083 D90 1.01006 0.00006 0.00294 0.00182 0.00477 1.01482 D91 -3.05521 0.00005 0.00285 0.00171 0.00456 -3.05064 D92 -0.81634 0.00003 0.00289 0.00164 0.00453 -0.81180 D93 1.78544 0.00002 0.00347 0.00126 0.00473 1.79017 D94 -0.42786 0.00002 0.00336 0.00125 0.00460 -0.42325 D95 -2.67608 0.00003 0.00320 0.00131 0.00450 -2.67158 D96 3.13909 0.00000 0.00041 0.00017 0.00058 3.13967 D97 1.23620 0.00003 0.00042 0.00013 0.00055 1.23675 D98 -0.96162 0.00002 0.00045 0.00021 0.00067 -0.96095 Item Value Threshold Converged? Maximum Force 0.000260 0.002500 YES RMS Force 0.000050 0.001667 YES Maximum Displacement 0.036650 0.010000 NO RMS Displacement 0.006407 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.361643 0.000000 3 C 6.947880 4.385464 0.000000 4 C 2.670134 2.121934 5.891830 0.000000 5 C 2.307228 3.519050 7.142398 1.411217 0.000000 6 C 2.224196 2.203959 5.147973 1.397500 2.383070 7 C 6.477341 4.060373 1.522460 5.594534 6.889975 8 C 5.944791 4.681808 2.573547 5.734924 6.869445 9 C 4.411273 3.758294 3.208337 4.387058 5.422095 10 C 4.415959 2.553727 3.359446 3.640669 4.886089 11 N 3.537583 4.285111 8.105045 2.418069 1.350720 12 N 1.337964 4.436876 7.592373 2.378105 1.347997 13 N 1.338813 3.524684 5.758856 2.445272 2.816262 14 N 4.031331 1.312167 5.502962 1.382469 2.558584 15 N 3.564406 1.385435 4.052075 2.206289 3.523698 16 O 6.472966 5.414736 3.767809 6.450386 7.562394 17 O 4.006183 4.642474 4.543984 4.767585 5.547097 18 O 9.751051 5.965914 3.849790 7.829253 9.098367 19 O 8.121423 5.087428 3.103889 6.463149 7.551282 20 O 9.822321 6.898209 3.238409 8.479144 9.668089 21 O 5.696994 2.781179 2.439100 4.471244 5.831639 22 O 7.801712 4.496210 1.442862 6.294125 7.610107 23 P 8.874414 5.596833 2.628094 7.275905 8.504379 24 H 1.087669 5.395952 7.627395 3.757530 3.270431 25 H 5.420324 1.079872 4.042770 3.177453 4.553040 26 H 7.672118 5.452954 1.096381 6.851803 8.047443 27 H 6.231082 3.962478 1.094807 5.208464 6.370822 28 H 7.434502 4.794974 2.137031 6.483817 7.816709 29 H 6.436320 5.498215 2.686104 6.425180 7.478568 30 H 4.261625 3.684419 2.967971 4.158287 5.127134 31 H 4.600677 3.113966 4.250566 4.047584 5.211661 32 H 3.841100 5.271445 9.008533 3.321637 2.042225 33 H 4.354346 4.099229 8.065671 2.630523 2.052221 34 H 7.429802 6.139826 3.904898 7.323181 8.474019 35 H 3.033789 4.361961 5.064435 4.084797 4.707662 36 H 9.300261 5.308480 3.960643 7.220507 8.498655 37 H 8.707755 5.939136 3.807558 7.156656 8.151444 6 7 8 9 10 6 C 0.000000 7 C 4.651166 0.000000 8 C 4.532751 1.543380 0.000000 9 C 3.105381 2.384504 1.535253 0.000000 10 C 2.548098 2.344822 2.373892 1.548667 0.000000 11 N 3.645307 7.968048 8.089210 6.684654 6.053581 12 N 2.681163 7.253408 6.941171 5.416833 5.184787 13 N 1.345888 5.178051 4.645209 3.116943 3.108298 14 N 2.294662 5.309647 5.818693 4.713006 3.668343 15 N 1.379176 3.468192 3.669278 2.520977 1.468339 16 O 5.183491 2.444171 1.416012 2.386281 2.909420 17 O 3.375377 3.644813 2.439440 1.390910 2.486519 18 O 7.690518 4.817952 6.266582 6.797452 6.313674 19 O 6.351370 4.462145 5.565430 5.704421 5.560255 20 O 8.039894 4.580068 5.628916 6.403643 6.527747 21 O 3.656665 1.442410 2.379412 2.379261 1.414788 22 O 5.803759 2.396035 3.803510 4.386585 4.098870 23 P 6.960485 3.915359 5.184322 5.734256 5.572136 24 H 3.212435 7.120035 6.383220 4.885578 5.132328 25 H 3.227310 3.777299 4.720836 4.125183 2.825624 26 H 6.032638 2.160646 2.812822 3.740353 4.210149 27 H 4.540179 2.176183 2.875467 3.005698 3.264116 28 H 5.569616 1.096149 2.186741 3.306135 3.123333 29 H 5.229726 2.212702 1.099131 2.192167 3.346339 30 H 3.024373 2.698945 2.144704 1.104305 2.153604 31 H 2.945624 2.993704 2.839423 2.178170 1.096754 32 H 4.425088 8.869625 8.895511 7.445708 6.911628 33 H 4.003826 7.990766 8.300402 6.987785 6.196029 34 H 6.091601 2.692049 1.949244 3.234992 3.723722 35 H 2.712960 4.270873 3.267116 1.911698 2.659451 36 H 7.185067 4.742562 6.240595 6.615768 5.933254 37 H 7.073340 5.252866 6.248280 6.402071 6.400902 11 12 13 14 15 11 N 0.000000 12 N 2.322520 0.000000 13 N 4.166114 2.411072 0.000000 14 N 3.070074 3.719227 3.590188 0.000000 15 N 4.623941 4.038676 2.456505 2.261537 0.000000 16 O 8.819723 7.552390 5.170383 6.574697 4.355488 17 O 6.885235 5.218894 2.830065 5.408727 3.270668 18 O 9.618360 9.981438 8.717721 6.832317 6.507324 19 O 8.085006 8.313818 7.247414 5.735349 5.468359 20 O 10.383942 10.277500 8.759672 7.829309 6.982118 21 O 6.857739 6.333709 4.425815 4.077119 2.329794 22 O 8.410941 8.272039 6.650009 5.595422 4.586381 23 P 9.161586 9.227926 7.828479 6.506927 5.858081 24 H 4.379031 2.057570 2.060167 5.118052 4.484411 25 H 5.201236 5.513715 4.506725 2.132088 2.143471 26 H 9.040408 8.397624 6.490931 6.547229 5.018449 27 H 7.306780 6.807089 5.142565 4.919847 3.626329 28 H 8.870621 8.214981 6.115198 6.090929 4.321538 29 H 8.697187 7.465836 5.212478 6.570745 4.494977 30 H 6.331879 5.157554 3.099431 4.498853 2.596548 31 H 6.390196 5.423171 3.329993 4.147523 2.097683 32 H 1.008591 2.510229 4.718240 4.074580 5.516148 33 H 1.008222 3.239711 4.776035 2.794551 4.732733 34 H 9.711893 8.500137 6.124620 7.351842 5.181315 35 H 6.056326 4.275355 1.919136 4.918191 2.990659 36 H 8.962266 9.454974 8.297262 6.132887 5.997490 37 H 8.633824 8.875070 7.901307 6.492227 6.287822 16 17 18 19 20 16 O 0.000000 17 O 2.698483 0.000000 18 O 7.181311 8.186016 0.000000 19 O 6.823680 7.032952 2.586437 0.000000 20 O 6.681131 7.696498 2.584649 2.607501 0.000000 21 O 3.028811 3.603641 5.031962 4.680919 5.421892 22 O 4.800778 5.764105 2.470726 2.493251 2.655480 23 P 6.268091 7.101900 1.606080 1.625767 1.473924 24 H 6.816895 4.200708 10.640389 8.949567 10.532044 25 H 5.431210 5.185905 5.102871 4.621069 6.309419 26 H 3.943196 4.941754 4.190032 3.491720 2.877383 27 H 4.230895 4.320241 4.238516 2.788596 3.630031 28 H 2.551206 4.425332 4.743008 4.950098 4.615522 29 H 2.086397 2.883383 6.475178 5.589468 5.386761 30 H 3.317637 2.076086 6.511090 5.045131 5.973113 31 H 2.827756 2.612163 7.083609 6.571407 7.407620 32 H 9.603002 7.516536 10.586601 8.972394 11.286982 33 H 9.057551 7.354894 9.181771 7.792698 10.164891 34 H 0.969702 3.611790 7.123200 7.002477 6.494516 35 H 3.610726 0.985833 8.554474 7.244909 8.206982 36 H 7.117573 7.998113 0.972189 2.774415 3.417635 37 H 7.546510 7.686231 3.101747 0.972208 2.642859 21 22 23 24 25 21 O 0.000000 22 O 2.863990 0.000000 23 P 4.419124 1.609189 0.000000 24 H 6.470592 8.596606 9.677035 0.000000 25 H 2.499091 3.845213 4.940753 6.437915 0.000000 26 H 3.385042 2.078398 2.809974 8.254773 5.139016 27 H 2.686147 2.075969 2.927170 6.922186 3.820950 28 H 2.052716 2.563807 4.061799 8.069192 4.338137 29 H 3.313692 4.059156 5.208863 6.775936 5.556338 30 H 2.773303 4.188147 5.321569 4.775568 4.110655 31 H 2.070597 4.919951 6.463253 5.236850 3.375046 32 H 7.789475 9.367617 10.095693 4.490753 6.204059 33 H 6.821327 8.197543 8.875902 5.273237 4.874289 34 H 3.546203 4.845013 6.242042 7.768385 6.026474 35 H 3.963094 6.212394 7.506267 3.227751 5.080538 36 H 4.674941 2.551803 2.173557 10.238516 4.383960 37 H 5.580858 3.318528 2.159336 9.493683 5.536751 26 27 28 29 30 26 H 0.000000 27 H 1.787422 0.000000 28 H 2.510298 3.060005 0.000000 29 H 2.517158 2.931295 2.780002 0.000000 30 H 3.486677 2.417223 3.760560 2.411179 0.000000 31 H 5.039285 4.299591 3.502136 3.891320 3.045176 32 H 9.912806 8.178029 9.792225 9.466199 7.081585 33 H 9.046947 7.307189 8.839292 8.949274 6.634677 34 H 3.878893 4.557927 2.450372 2.307590 4.052479 35 H 5.573611 4.670655 5.129919 3.732146 2.298080 36 H 4.527572 4.272603 4.716541 6.599466 6.373985 37 H 3.983875 3.440294 5.741508 6.133523 5.654948 31 32 33 34 35 31 H 0.000000 32 H 7.207027 0.000000 33 H 6.562272 1.749171 0.000000 34 H 3.667053 10.516233 9.909194 0.000000 35 H 2.788088 6.630748 6.600365 4.550028 0.000000 36 H 6.659437 9.943282 8.472023 7.154388 8.291174 37 H 7.437379 9.474338 8.355856 7.692417 7.892676 36 37 36 H 0.000000 37 H 3.457425 0.000000 Framework group C1[X(C10H14N5O7P)] Deg. of freedom 105 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.524962 0.408160 -1.032534 2 6 0 1.182361 -1.158482 1.290520 3 6 0 -2.392825 0.689904 -0.451261 4 6 0 3.073868 -1.356503 0.349459 5 6 0 4.321742 -1.731170 -0.192730 6 6 0 2.671896 -0.039039 0.113419 7 6 0 -1.651618 1.635232 0.484074 8 6 0 -0.877136 2.758706 -0.237039 9 6 0 0.490639 2.096686 -0.455953 10 6 0 0.637812 1.299738 0.863738 11 7 0 4.824251 -2.976621 -0.048576 12 7 0 5.035447 -0.819532 -0.883120 13 7 0 3.361246 0.888236 -0.576779 14 7 0 2.128177 -2.044803 1.086435 15 7 0 1.438029 0.077203 0.718553 16 8 0 -0.687084 3.877513 0.609861 17 8 0 1.501290 3.016862 -0.713813 18 8 0 -4.702063 -2.068509 0.919671 19 8 0 -3.152167 -2.238873 -1.143930 20 8 0 -5.236450 -0.672734 -1.189037 21 8 0 -0.666757 0.918676 1.256825 22 8 0 -3.122609 -0.252179 0.362215 23 15 0 -4.167300 -1.246140 -0.352033 24 1 0 5.136079 1.106558 -1.599809 25 1 0 0.263693 -1.328264 1.832135 26 1 0 -3.100536 1.251728 -1.072188 27 1 0 -1.700065 0.141363 -1.097628 28 1 0 -2.374860 2.055295 1.192601 29 1 0 -1.342400 3.049305 -1.189495 30 1 0 0.378571 1.362585 -1.273282 31 1 0 1.097840 1.935805 1.629676 32 1 0 5.740669 -3.182910 -0.415835 33 1 0 4.330634 -3.662380 0.501504 34 1 0 -1.544665 4.313880 0.730117 35 1 0 2.327853 2.488389 -0.810642 36 1 0 -3.982178 -2.368237 1.500257 37 1 0 -3.594678 -2.607850 -1.927019 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3641491 0.1334948 0.1066326 377 basis functions, 724 primitive gaussians, 377 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2222.2324733810 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1531.23461193 A.U. after 10 cycles Convg = 0.3791D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000318128 RMS 0.000049707 Step number 23 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.17D+00 RLast= 3.16D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00122 0.00192 0.00269 0.00302 0.00472 Eigenvalues --- 0.01304 0.01760 0.02007 0.02119 0.02228 Eigenvalues --- 0.02232 0.02347 0.02370 0.02659 0.02822 Eigenvalues --- 0.02935 0.03100 0.03389 0.04135 0.04267 Eigenvalues --- 0.04465 0.04831 0.05129 0.05297 0.05350 Eigenvalues --- 0.05448 0.05499 0.05593 0.05727 0.05893 Eigenvalues --- 0.05928 0.06090 0.06235 0.07293 0.07672 Eigenvalues --- 0.09304 0.10450 0.11596 0.13466 0.13801 Eigenvalues --- 0.14182 0.14397 0.14969 0.15936 0.15994 Eigenvalues --- 0.16000 0.16005 0.16009 0.16071 0.16360 Eigenvalues --- 0.16931 0.17445 0.18471 0.19281 0.21337 Eigenvalues --- 0.21436 0.22014 0.22140 0.23399 0.23832 Eigenvalues --- 0.24304 0.24987 0.25011 0.25172 0.25491 Eigenvalues --- 0.26069 0.27840 0.28071 0.29313 0.33963 Eigenvalues --- 0.34052 0.34163 0.34203 0.34260 0.34299 Eigenvalues --- 0.36518 0.38487 0.39441 0.39910 0.41228 Eigenvalues --- 0.43139 0.43528 0.44096 0.44756 0.47235 Eigenvalues --- 0.49784 0.50561 0.51048 0.51175 0.51694 Eigenvalues --- 0.52336 0.53155 0.54350 0.55392 0.58033 Eigenvalues --- 0.61248 0.63104 0.64065 0.65500 0.70086 Eigenvalues --- 0.77217 0.87732 0.93941 0.99495 1.05943 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.287 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.05232 -0.23939 -1.15785 -0.02656 0.33604 DIIS coeff's: 0.16917 -0.04485 -0.16317 0.04032 0.04493 DIIS coeff's: -0.00466 -0.00630 Cosine: 0.673 > 0.500 Length: 1.533 GDIIS step was calculated using 12 of the last 23 vectors. Iteration 1 RMS(Cart)= 0.01041921 RMS(Int)= 0.00007318 Iteration 2 RMS(Cart)= 0.00009503 RMS(Int)= 0.00003321 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003321 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52839 0.00002 0.00001 -0.00001 0.00001 2.52839 R2 2.52999 0.00003 0.00007 -0.00002 0.00004 2.53003 R3 2.05540 -0.00008 -0.00010 -0.00003 -0.00013 2.05527 R4 2.47964 0.00010 -0.00001 0.00005 0.00004 2.47967 R5 2.61809 -0.00015 0.00002 -0.00008 -0.00006 2.61804 R6 2.04066 -0.00006 0.00000 -0.00004 -0.00004 2.04062 R7 2.87703 -0.00003 -0.00015 -0.00001 -0.00017 2.87687 R8 2.72661 -0.00009 0.00007 -0.00007 0.00001 2.72662 R9 2.07186 -0.00000 -0.00006 0.00005 -0.00001 2.07185 R10 2.06889 0.00001 0.00006 -0.00002 0.00004 2.06892 R11 2.66681 -0.00001 -0.00009 -0.00002 -0.00011 2.66670 R12 2.64089 0.00003 -0.00002 0.00006 0.00004 2.64093 R13 2.61249 -0.00016 0.00016 -0.00011 0.00005 2.61253 R14 2.55249 -0.00003 0.00007 0.00012 0.00019 2.55268 R15 2.54735 0.00003 0.00005 -0.00001 0.00003 2.54738 R16 2.54336 0.00004 -0.00001 0.00000 -0.00001 2.54335 R17 2.60627 -0.00015 -0.00001 -0.00005 -0.00006 2.60621 R18 2.91657 0.00013 0.00068 0.00004 0.00072 2.91729 R19 2.72576 -0.00008 -0.00021 -0.00002 -0.00023 2.72553 R20 2.07142 -0.00001 -0.00002 -0.00003 -0.00006 2.07136 R21 2.90121 -0.00006 0.00012 -0.00009 0.00002 2.90123 R22 2.67587 -0.00010 -0.00046 -0.00003 -0.00050 2.67538 R23 2.07706 -0.00000 0.00002 0.00001 0.00003 2.07709 R24 2.92656 -0.00005 -0.00004 -0.00007 -0.00011 2.92645 R25 2.62844 0.00004 0.00040 0.00012 0.00053 2.62897 R26 2.08683 0.00001 -0.00027 0.00002 -0.00025 2.08658 R27 2.77476 0.00004 0.00019 0.00005 0.00025 2.77500 R28 2.67356 0.00001 -0.00024 0.00002 -0.00022 2.67334 R29 2.07256 -0.00002 -0.00000 0.00001 0.00001 2.07257 R30 1.90596 -0.00011 -0.00000 0.00000 -0.00000 1.90596 R31 1.90526 -0.00011 -0.00001 0.00001 -0.00000 1.90526 R32 1.83247 -0.00001 -0.00004 0.00001 -0.00003 1.83244 R33 1.86295 0.00001 -0.00010 0.00003 -0.00007 1.86289 R34 3.03505 0.00006 0.00039 -0.00007 0.00032 3.03538 R35 1.83717 -0.00029 0.00010 -0.00013 -0.00004 1.83713 R36 3.07225 0.00002 0.00041 -0.00007 0.00034 3.07259 R37 1.83721 -0.00032 0.00002 -0.00015 -0.00012 1.83708 R38 2.78531 -0.00020 0.00006 -0.00005 0.00001 2.78532 R39 3.04093 0.00001 0.00052 -0.00001 0.00052 3.04144 A1 2.24292 -0.00002 0.00009 -0.00007 0.00002 2.24294 A2 2.01868 0.00001 -0.00005 0.00007 0.00002 2.01870 A3 2.02158 0.00001 -0.00005 0.00001 -0.00004 2.02154 A4 1.98802 -0.00002 0.00002 0.00004 0.00006 1.98808 A5 2.19569 -0.00002 -0.00006 -0.00007 -0.00013 2.19556 A6 2.09935 0.00004 0.00004 0.00002 0.00006 2.09941 A7 1.88104 0.00005 0.00026 0.00019 0.00045 1.88149 A8 1.92199 -0.00000 0.00007 -0.00020 -0.00014 1.92185 A9 1.94524 -0.00003 -0.00029 0.00008 -0.00021 1.94503 A10 1.90434 -0.00001 0.00028 0.00011 0.00039 1.90473 A11 1.90262 -0.00001 -0.00038 -0.00018 -0.00057 1.90205 A12 1.90799 0.00001 0.00007 0.00001 0.00009 1.90807 A13 2.02610 0.00000 0.00022 -0.00004 0.00018 2.02628 A14 2.31517 0.00001 -0.00022 0.00005 -0.00017 2.31500 A15 1.94190 -0.00001 -0.00000 -0.00001 -0.00001 1.94189 A16 2.13266 0.00000 0.00013 -0.00000 0.00013 2.13279 A17 2.07761 -0.00000 -0.00013 0.00002 -0.00011 2.07750 A18 2.07290 0.00000 -0.00001 -0.00002 -0.00003 2.07287 A19 2.20037 -0.00000 -0.00011 -0.00001 -0.00012 2.20025 A20 1.83660 0.00001 0.00000 0.00002 0.00002 1.83661 A21 2.24614 -0.00001 0.00011 -0.00001 0.00010 2.24624 A22 1.99242 -0.00001 -0.00008 -0.00001 -0.00008 1.99234 A23 1.93167 0.00002 -0.00018 0.00010 -0.00007 1.93160 A24 1.89002 0.00002 0.00078 -0.00008 0.00070 1.89073 A25 1.84346 -0.00002 -0.00002 -0.00001 -0.00004 1.84342 A26 1.93280 -0.00001 -0.00058 0.00001 -0.00058 1.93222 A27 1.86982 0.00000 0.00005 -0.00001 0.00005 1.86987 A28 1.77195 -0.00002 -0.00014 -0.00008 -0.00022 1.77172 A29 1.94234 0.00000 -0.00006 0.00003 -0.00003 1.94231 A30 1.96592 0.00001 -0.00022 0.00005 -0.00017 1.96575 A31 1.88222 0.00001 0.00037 -0.00006 0.00031 1.88253 A32 1.94719 0.00001 -0.00026 0.00004 -0.00022 1.94697 A33 1.94571 0.00000 0.00028 0.00001 0.00029 1.94600 A34 1.75693 0.00002 0.00057 -0.00011 0.00045 1.75738 A35 1.96981 -0.00003 -0.00032 0.00012 -0.00019 1.96962 A36 1.87735 0.00002 0.00033 -0.00011 0.00022 1.87758 A37 2.01459 -0.00000 -0.00073 0.00020 -0.00053 2.01406 A38 1.87366 -0.00002 0.00032 -0.00014 0.00018 1.87384 A39 1.95661 0.00001 -0.00004 -0.00001 -0.00005 1.95656 A40 1.97794 -0.00005 -0.00047 -0.00013 -0.00060 1.97734 A41 1.86266 0.00000 0.00032 -0.00003 0.00028 1.86294 A42 1.91402 0.00001 -0.00016 0.00016 0.00001 1.91403 A43 1.88152 0.00003 -0.00011 -0.00004 -0.00014 1.88137 A44 1.90004 0.00001 0.00022 0.00002 0.00024 1.90028 A45 1.92723 0.00000 0.00022 0.00001 0.00023 1.92747 A46 2.08032 -0.00000 -0.00073 -0.00038 -0.00138 2.07894 A47 2.09814 -0.00000 -0.00065 -0.00039 -0.00130 2.09684 A48 2.09948 -0.00001 -0.00077 -0.00042 -0.00147 2.09801 A49 2.06660 0.00002 -0.00003 0.00005 0.00002 2.06662 A50 1.95274 0.00001 -0.00005 0.00006 0.00000 1.95274 A51 1.81284 -0.00001 -0.00005 -0.00002 -0.00007 1.81277 A52 1.84529 0.00003 0.00001 -0.00003 -0.00001 1.84528 A53 2.21581 0.00003 -0.00019 -0.00003 -0.00021 2.21560 A54 2.21570 -0.00006 -0.00038 0.00012 -0.00024 2.21546 A55 1.88707 0.00003 0.00020 -0.00003 0.00017 1.88724 A56 1.84709 0.00003 -0.00082 0.00059 -0.00023 1.84685 A57 1.96511 -0.00004 -0.00025 0.00000 -0.00025 1.96486 A58 1.91759 -0.00000 -0.00041 -0.00006 -0.00047 1.91712 A59 1.92511 0.00001 0.00028 -0.00009 0.00017 1.92527 A60 2.07307 -0.00012 -0.00030 -0.00008 -0.00038 2.07269 A61 1.85555 -0.00004 -0.00001 -0.00001 -0.00002 1.85553 A62 1.99032 0.00001 0.00036 0.00012 0.00048 1.99080 A63 1.75278 0.00002 -0.00043 -0.00007 -0.00050 1.75228 A64 1.99750 -0.00000 -0.00041 -0.00019 -0.00060 1.99690 A65 1.75992 0.00003 0.00042 0.00024 0.00066 1.76059 A66 2.07450 -0.00002 0.00007 -0.00006 0.00001 2.07451 D1 0.00240 0.00003 0.00029 0.00028 0.00058 0.00298 D2 -3.13793 -0.00002 -0.00025 0.00006 -0.00019 -3.13811 D3 0.00274 -0.00002 0.00014 -0.00005 0.00009 0.00284 D4 -3.14012 0.00002 0.00068 0.00017 0.00086 -3.13926 D5 0.01166 -0.00002 0.00007 0.00036 0.00043 0.01209 D6 3.13632 0.00000 -0.00022 -0.00021 -0.00042 3.13590 D7 -0.01608 0.00002 -0.00030 -0.00062 -0.00092 -0.01701 D8 -3.04262 -0.00003 0.00427 -0.00112 0.00316 -3.03946 D9 3.14141 0.00000 -0.00003 -0.00009 -0.00012 3.14129 D10 0.11487 -0.00005 0.00454 -0.00059 0.00396 0.11883 D11 -3.08718 -0.00001 -0.00108 -0.00119 -0.00227 -3.08945 D12 1.11914 0.00001 -0.00087 -0.00124 -0.00211 1.11703 D13 -0.92556 -0.00002 -0.00130 -0.00124 -0.00254 -0.92810 D14 -1.01160 0.00000 -0.00055 -0.00106 -0.00160 -1.01321 D15 -3.08847 0.00002 -0.00033 -0.00111 -0.00144 -3.08991 D16 1.15001 -0.00001 -0.00077 -0.00111 -0.00188 1.14814 D17 1.10904 -0.00001 -0.00060 -0.00113 -0.00173 1.10730 D18 -0.96783 0.00001 -0.00039 -0.00118 -0.00157 -0.96940 D19 -3.01253 -0.00002 -0.00082 -0.00118 -0.00200 -3.01454 D20 2.99186 0.00000 -0.01412 -0.00458 -0.01870 2.97316 D21 0.90505 -0.00001 -0.01451 -0.00451 -0.01902 0.88603 D22 -1.17752 -0.00001 -0.01454 -0.00448 -0.01902 -1.19654 D23 -3.13191 -0.00000 0.00215 0.00072 0.00287 -3.12904 D24 0.00436 -0.00001 0.00074 0.00014 0.00087 0.00523 D25 0.00342 0.00001 0.00239 0.00109 0.00348 0.00690 D26 3.13968 -0.00000 0.00098 0.00050 0.00148 3.14116 D27 0.00112 0.00002 -0.00031 0.00011 -0.00020 0.00092 D28 3.13006 0.00002 -0.00018 -0.00011 -0.00030 3.12976 D29 -3.13553 0.00001 -0.00051 -0.00018 -0.00068 -3.13620 D30 -0.00659 0.00001 -0.00038 -0.00040 -0.00078 -0.00737 D31 -3.13838 -0.00001 -0.00004 -0.00032 -0.00036 -3.13874 D32 -0.00283 0.00001 0.00020 0.00004 0.00023 -0.00260 D33 -3.08991 0.00005 0.01166 0.00558 0.01722 -3.07269 D34 -0.05779 -0.00009 -0.01294 -0.00688 -0.01981 -0.07760 D35 0.05700 0.00007 0.01306 0.00617 0.01921 0.07622 D36 3.08912 -0.00007 -0.01154 -0.00630 -0.01782 3.07131 D37 -0.00597 -0.00001 -0.00073 -0.00031 -0.00105 -0.00702 D38 3.13047 -0.00002 -0.00209 -0.00088 -0.00298 3.12750 D39 -0.00443 -0.00001 -0.00011 -0.00016 -0.00027 -0.00471 D40 -3.13038 -0.00000 -0.00027 0.00012 -0.00015 -3.13053 D41 0.01280 -0.00002 0.00039 0.00058 0.00097 0.01377 D42 3.03935 0.00004 -0.00419 0.00107 -0.00311 3.03624 D43 3.14129 -0.00002 0.00052 0.00035 0.00087 -3.14103 D44 -0.11535 0.00004 -0.00406 0.00084 -0.00321 -0.11856 D45 -1.56702 -0.00001 0.00042 0.00005 0.00047 -1.56655 D46 2.71735 -0.00000 0.00009 0.00015 0.00024 2.71759 D47 0.51758 -0.00001 -0.00007 0.00007 -0.00000 0.51758 D48 0.55914 -0.00000 0.00013 0.00017 0.00030 0.55943 D49 -1.43968 0.00000 -0.00020 0.00027 0.00007 -1.43961 D50 2.64373 -0.00000 -0.00036 0.00019 -0.00017 2.64356 D51 2.57773 -0.00001 -0.00010 0.00015 0.00005 2.57778 D52 0.57892 -0.00001 -0.00043 0.00025 -0.00018 0.57874 D53 -1.62085 -0.00001 -0.00059 0.00017 -0.00042 -1.62128 D54 1.94772 -0.00001 -0.00188 0.00021 -0.00167 1.94605 D55 -0.21714 0.00001 -0.00166 0.00017 -0.00150 -0.21864 D56 -2.27837 0.00003 -0.00100 0.00017 -0.00083 -2.27921 D57 -0.65773 -0.00000 0.00118 -0.00038 0.00080 -0.65693 D58 -2.81516 0.00000 0.00186 -0.00062 0.00124 -2.81392 D59 1.30064 -0.00001 0.00188 -0.00061 0.00126 1.30190 D60 1.38531 -0.00001 0.00119 -0.00041 0.00079 1.38609 D61 -0.77213 -0.00001 0.00187 -0.00064 0.00123 -0.77090 D62 -2.93951 -0.00002 0.00189 -0.00064 0.00125 -2.93826 D63 -2.75560 0.00000 0.00163 -0.00041 0.00123 -2.75437 D64 1.37015 0.00000 0.00231 -0.00064 0.00167 1.37182 D65 -0.79723 -0.00001 0.00233 -0.00064 0.00169 -0.79554 D66 -1.24065 -0.00002 -0.00305 -0.00135 -0.00441 -1.24506 D67 3.11343 0.00001 -0.00306 -0.00124 -0.00430 3.10914 D68 0.97025 -0.00001 -0.00317 -0.00125 -0.00442 0.96582 D69 2.62665 0.00003 -0.00226 0.00037 -0.00190 2.62476 D70 0.55836 0.00002 -0.00206 0.00051 -0.00156 0.55680 D71 -1.52945 0.00001 -0.00243 0.00042 -0.00200 -1.53145 D72 -1.53035 0.00001 -0.00264 0.00055 -0.00209 -1.53245 D73 2.68454 0.00000 -0.00244 0.00069 -0.00175 2.68278 D74 0.59673 -0.00001 -0.00280 0.00061 -0.00220 0.59453 D75 0.66545 0.00001 -0.00297 0.00058 -0.00239 0.66306 D76 -1.40285 0.00000 -0.00277 0.00072 -0.00205 -1.40490 D77 2.79253 -0.00001 -0.00313 0.00063 -0.00250 2.79003 D78 3.11400 -0.00002 0.00362 0.00043 0.00404 3.11805 D79 1.10664 -0.00002 0.00360 0.00034 0.00395 1.11059 D80 -1.04598 -0.00000 0.00379 0.00038 0.00417 -1.04181 D81 -2.42890 0.00000 -0.00488 -0.00009 -0.00497 -2.43387 D82 0.85141 -0.00007 0.00062 -0.00068 -0.00006 0.85135 D83 -0.37154 -0.00000 -0.00484 -0.00023 -0.00507 -0.37661 D84 2.90877 -0.00007 0.00066 -0.00082 -0.00017 2.90861 D85 1.71941 0.00002 -0.00452 -0.00022 -0.00474 1.71467 D86 -1.28346 -0.00005 0.00098 -0.00082 0.00017 -1.28330 D87 -0.21841 -0.00000 0.00242 -0.00042 0.00200 -0.21641 D88 -2.34869 0.00004 0.00287 -0.00023 0.00264 -2.34606 D89 1.86083 0.00002 0.00254 -0.00023 0.00230 1.86314 D90 1.01482 0.00006 0.00674 0.00270 0.00944 1.02426 D91 -3.05064 0.00003 0.00645 0.00253 0.00898 -3.04167 D92 -0.81180 0.00003 0.00644 0.00247 0.00891 -0.80289 D93 1.79017 -0.00001 0.00691 0.00193 0.00884 1.79901 D94 -0.42325 0.00001 0.00674 0.00192 0.00866 -0.41460 D95 -2.67158 0.00002 0.00659 0.00193 0.00853 -2.66305 D96 3.13967 0.00001 0.00061 0.00051 0.00112 3.14079 D97 1.23675 0.00003 0.00063 0.00048 0.00110 1.23785 D98 -0.96095 0.00003 0.00077 0.00057 0.00134 -0.95961 Item Value Threshold Converged? Maximum Force 0.000318 0.002500 YES RMS Force 0.000050 0.001667 YES Maximum Displacement 0.057452 0.010000 NO RMS Displacement 0.010413 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.361563 0.000000 3 C 6.943394 4.384847 0.000000 4 C 2.670017 2.121915 5.889149 0.000000 5 C 2.307262 3.518952 7.139290 1.411159 0.000000 6 C 2.224215 2.203898 5.144175 1.397519 2.383170 7 C 6.475733 4.060641 1.522373 5.593845 6.889115 8 C 5.943563 4.682648 2.573725 5.734853 6.869202 9 C 4.409925 3.759153 3.207978 4.387044 5.421941 10 C 4.415954 2.553683 3.358392 3.640606 4.886041 11 N 3.537677 4.285130 8.101659 2.418193 1.350821 12 N 1.337968 4.436772 7.588640 2.377991 1.348015 13 N 1.338836 3.524641 5.754102 2.445210 2.816334 14 N 4.031257 1.312187 5.502095 1.382494 2.558460 15 N 3.564422 1.385405 4.048878 2.206293 3.523708 16 O 6.474158 5.415735 3.767750 6.451494 7.563582 17 O 4.006511 4.643170 4.544167 4.768291 5.547938 18 O 9.752196 5.971403 3.849570 7.833293 9.102165 19 O 8.144478 5.124151 3.105366 6.496317 7.583155 20 O 9.832472 6.911163 3.237719 8.494371 9.685224 21 O 5.696691 2.781817 2.438870 4.471445 5.831760 22 O 7.795459 4.492843 1.442865 6.288785 7.604262 23 P 8.881837 5.610216 2.628042 7.288215 8.516791 24 H 1.087602 5.395808 7.622680 3.757347 3.270408 25 H 5.420248 1.079851 4.043864 3.177394 4.552881 26 H 7.668211 5.452675 1.096376 6.849657 8.044877 27 H 6.224874 3.962565 1.094828 5.205381 6.367087 28 H 7.433639 4.795414 2.137453 6.483618 7.816369 29 H 6.433575 5.498694 2.686153 6.424216 7.477286 30 H 4.257362 3.686163 2.968395 4.157569 5.125828 31 H 4.601122 3.112372 4.250565 4.046620 5.210834 32 H 3.840364 5.270630 9.008422 3.320865 2.041511 33 H 4.353597 4.098881 8.067267 2.630050 2.051564 34 H 7.430572 6.142761 3.906374 7.325249 8.475771 35 H 3.034365 4.363911 5.063799 4.086486 4.709177 36 H 9.297328 5.310426 3.957320 7.220000 8.497403 37 H 8.735354 5.980785 3.804297 7.197590 8.192758 6 7 8 9 10 6 C 0.000000 7 C 4.649816 0.000000 8 C 4.531978 1.543762 0.000000 9 C 3.104476 2.384592 1.535266 0.000000 10 C 2.548037 2.344764 2.374302 1.548609 0.000000 11 N 3.645512 7.967136 8.088966 6.684567 6.053671 12 N 2.681212 7.252222 6.940493 5.416183 5.184725 13 N 1.345884 5.176214 4.643703 3.115067 3.108337 14 N 2.294691 5.309834 5.819478 4.713861 3.668305 15 N 1.379145 3.467098 3.668928 2.520538 1.468468 16 O 5.184580 2.444259 1.415748 2.386351 2.910539 17 O 3.375722 3.644950 2.439526 1.391189 2.486287 18 O 7.692506 4.817363 6.266189 6.799011 6.315629 19 O 6.378455 4.470808 5.572261 5.719926 5.582821 20 O 8.049270 4.571437 5.620834 6.404694 6.528461 21 O 3.656450 1.442290 2.379591 2.379367 1.414672 22 O 5.798038 2.396361 3.804112 4.385604 4.096800 23 P 6.968963 3.914143 5.183084 5.738323 5.577608 24 H 3.212372 7.118265 6.381711 4.883940 5.132265 25 H 3.227249 3.778392 4.722302 4.126537 2.825679 26 H 6.029464 2.160468 2.813479 3.740823 4.209714 27 H 4.535218 2.175969 2.874609 3.004399 3.262535 28 H 5.568972 1.096119 2.186640 3.305966 3.123537 29 H 5.227795 2.212936 1.099149 2.192037 3.346378 30 H 3.021604 2.699775 2.144787 1.104173 2.153594 31 H 2.945677 2.994819 2.840953 2.178127 1.096759 32 H 4.424345 8.869679 8.896028 7.446242 6.910496 33 H 4.003307 7.991798 8.301773 6.989103 6.195217 34 H 6.093254 2.694241 1.949113 3.235022 3.726341 35 H 2.714497 4.271293 3.267122 1.911755 2.660705 36 H 7.183405 4.741530 6.239492 6.615055 5.933690 37 H 7.104388 5.255546 6.248177 6.414094 6.421599 11 12 13 14 15 11 N 0.000000 12 N 2.322603 0.000000 13 N 4.166264 2.411107 0.000000 14 N 3.070063 3.719113 3.590181 0.000000 15 N 4.624043 4.038677 2.456533 2.261569 0.000000 16 O 8.821004 7.553573 5.171560 6.575780 4.356607 17 O 6.886168 5.219557 2.830083 5.409644 3.271012 18 O 9.622443 9.984076 8.718229 6.838571 6.509390 19 O 8.118154 8.341384 7.268965 5.774351 5.495885 20 O 10.403528 10.292373 8.766300 7.846927 6.988729 21 O 6.858000 6.333627 4.425376 4.077741 2.329687 22 O 8.404536 8.265952 6.643898 5.591512 4.581341 23 P 9.175000 9.238288 7.834316 6.522247 5.866028 24 H 4.379064 2.057533 2.060108 5.117911 4.484367 25 H 5.201149 5.513581 4.506706 2.132017 2.143463 26 H 9.037375 8.394485 6.486764 6.546762 5.015856 27 H 7.302949 6.802185 5.135921 4.919609 3.622442 28 H 8.870308 8.214391 6.114220 6.091322 4.321131 29 H 8.695760 7.463911 5.209402 6.571098 4.493708 30 H 6.330691 5.154947 3.094182 4.500355 2.595206 31 H 6.389607 5.422777 3.331076 4.145792 2.097971 32 H 1.008590 2.509552 4.717469 4.073829 5.515360 33 H 1.008221 3.238982 4.775373 2.794264 4.732285 34 H 9.713913 8.501297 6.125513 7.354595 5.183668 35 H 6.057922 4.276362 1.919902 4.920203 2.992436 36 H 8.960915 9.452790 8.294386 6.134588 5.996664 37 H 8.679124 8.910277 7.925302 6.539996 6.317364 16 17 18 19 20 16 O 0.000000 17 O 2.698116 0.000000 18 O 7.179833 8.187730 0.000000 19 O 6.830520 7.048805 2.586695 0.000000 20 O 6.666401 7.697345 2.585201 2.607156 0.000000 21 O 3.028773 3.603326 5.033968 4.702279 5.419799 22 O 4.801638 5.763549 2.470554 2.494282 2.655731 23 P 6.264424 7.106051 1.606252 1.625947 1.473930 24 H 6.818014 4.200826 10.640857 8.969652 10.540772 25 H 5.432184 5.186660 5.109861 4.659917 6.321821 26 H 3.943380 4.943063 4.186467 3.479574 2.868504 27 H 4.229908 4.319522 4.242032 2.798226 3.642688 28 H 2.550772 4.424916 4.741193 4.955135 4.598038 29 H 2.086385 2.884000 6.473774 5.588727 5.378221 30 H 3.317487 2.076193 6.514513 5.061339 5.981524 31 H 2.830646 2.611066 7.085805 6.594368 7.405487 32 H 9.603216 7.517108 10.594542 9.011172 11.312942 33 H 9.058025 7.355731 9.192157 7.836929 10.192960 34 H 0.969684 3.610491 7.122926 7.005891 6.475414 35 H 3.611553 0.985797 8.557073 7.263794 8.211005 36 H 7.117224 7.997701 0.972169 2.778508 3.417642 37 H 7.545262 7.698581 3.105597 0.972142 2.640239 21 22 23 24 25 21 O 0.000000 22 O 2.863033 0.000000 23 P 4.423727 1.609462 0.000000 24 H 6.470141 8.590360 9.683148 0.000000 25 H 2.500163 3.843627 4.955395 6.437786 0.000000 26 H 3.384791 2.078678 2.802383 8.250626 5.140119 27 H 2.686403 2.075579 2.935319 6.915523 3.823465 28 H 2.052624 2.565990 4.056536 8.068161 4.339166 29 H 3.313739 4.059843 5.205505 6.772807 5.557767 30 H 2.774553 4.187664 5.328905 4.770686 4.113627 31 H 2.070665 4.919167 6.468108 5.237477 3.373333 32 H 7.789282 9.364284 10.114029 4.490058 6.203202 33 H 6.821814 8.195852 8.897124 5.272417 4.873953 34 H 3.548688 4.848823 6.237039 7.768602 6.029971 35 H 3.964059 6.211058 7.512194 3.227620 5.082540 36 H 4.676287 2.547654 2.173535 10.235052 4.388184 37 H 5.599102 3.317509 2.159131 9.517247 5.579493 26 27 28 29 30 26 H 0.000000 27 H 1.787488 0.000000 28 H 2.509954 3.060297 0.000000 29 H 2.518017 2.929867 2.779944 0.000000 30 H 3.487784 2.416679 3.761147 2.410619 0.000000 31 H 5.040044 4.298609 3.503789 3.892644 3.044821 32 H 9.913698 8.178542 9.792096 9.466863 7.082997 33 H 9.049426 7.310089 8.839996 8.951069 6.637761 34 H 3.879680 4.557986 2.452992 2.306250 4.052134 35 H 5.573702 4.668724 5.130289 3.731445 2.296495 36 H 4.521811 4.270789 4.716601 6.596789 6.373545 37 H 3.963983 3.448022 5.739078 6.124415 5.669277 31 32 33 34 35 31 H 0.000000 32 H 7.203064 0.000000 33 H 6.558074 1.748431 0.000000 34 H 3.671851 10.517221 9.911072 0.000000 35 H 2.788953 6.631617 6.601739 4.549925 0.000000 36 H 6.661214 9.944862 8.476118 7.156485 8.291241 37 H 7.457966 9.526842 8.414837 7.685765 7.909856 36 37 36 H 0.000000 37 H 3.466432 0.000000 Framework group C1[X(C10H14N5O7P)] Deg. of freedom 105 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.525161 0.409455 -1.037107 2 6 0 1.188708 -1.159591 1.293001 3 6 0 -2.388024 0.682611 -0.450606 4 6 0 3.078935 -1.355775 0.349033 5 6 0 4.326675 -1.729139 -0.194210 6 6 0 2.674114 -0.039436 0.111482 7 6 0 -1.649706 1.629611 0.485181 8 6 0 -0.876923 2.754919 -0.235715 9 6 0 0.492148 2.095311 -0.453895 10 6 0 0.640112 1.297491 0.865112 11 7 0 4.830261 -2.974435 -0.051532 12 7 0 5.038208 -0.816990 -0.886201 13 7 0 3.360932 0.888012 -0.580995 14 7 0 2.135854 -2.044531 1.088967 15 7 0 1.440734 0.075317 0.717820 16 8 0 -0.689763 3.873950 0.611093 17 8 0 1.501632 3.017755 -0.709720 18 8 0 -4.700555 -2.073192 0.919408 19 8 0 -3.177097 -2.234676 -1.164816 20 8 0 -5.248948 -0.652059 -1.169351 21 8 0 -0.663890 0.915308 1.258575 22 8 0 -3.114195 -0.263165 0.361824 23 15 0 -4.174738 -1.242030 -0.350525 24 1 0 5.134633 1.108324 -1.605443 25 1 0 0.271189 -1.330302 1.836228 26 1 0 -3.097567 1.242723 -1.070980 27 1 0 -1.693450 0.136889 -1.097445 28 1 0 -2.373922 2.048789 1.193190 29 1 0 -1.342213 3.044198 -1.188580 30 1 0 0.382375 1.361963 -1.272032 31 1 0 1.100447 1.933086 1.631264 32 1 0 5.752823 -3.174376 -0.406716 33 1 0 4.345318 -3.655064 0.512457 34 1 0 -1.547501 4.310972 0.727648 35 1 0 2.328431 2.490361 -0.809997 36 1 0 -3.976410 -2.377136 1.492421 37 1 0 -3.629686 -2.585694 -1.950316 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3646641 0.1331754 0.1064945 377 basis functions, 724 primitive gaussians, 377 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2221.7517245382 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1531.23461592 A.U. after 10 cycles Convg = 0.8215D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000269143 RMS 0.000045279 Step number 24 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.22D+00 RLast= 5.76D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00119 0.00183 0.00244 0.00301 0.00520 Eigenvalues --- 0.01304 0.01692 0.01919 0.02120 0.02198 Eigenvalues --- 0.02231 0.02342 0.02370 0.02676 0.02830 Eigenvalues --- 0.02931 0.03028 0.03372 0.04093 0.04263 Eigenvalues --- 0.04471 0.04885 0.05100 0.05305 0.05366 Eigenvalues --- 0.05416 0.05591 0.05597 0.05713 0.05775 Eigenvalues --- 0.05926 0.06079 0.06300 0.07279 0.07698 Eigenvalues --- 0.09339 0.10550 0.11595 0.13535 0.13813 Eigenvalues --- 0.14187 0.14397 0.15056 0.15904 0.15995 Eigenvalues --- 0.16000 0.16005 0.16010 0.16054 0.16344 Eigenvalues --- 0.16926 0.17378 0.18924 0.19441 0.21312 Eigenvalues --- 0.21413 0.22019 0.22106 0.23431 0.23821 Eigenvalues --- 0.24096 0.24999 0.25025 0.25210 0.25788 Eigenvalues --- 0.26067 0.27789 0.28082 0.29139 0.33947 Eigenvalues --- 0.34053 0.34187 0.34239 0.34292 0.34355 Eigenvalues --- 0.36939 0.38470 0.39233 0.39924 0.41262 Eigenvalues --- 0.43228 0.43917 0.44097 0.44641 0.47174 Eigenvalues --- 0.49943 0.50853 0.51142 0.51219 0.51725 Eigenvalues --- 0.52429 0.53148 0.54334 0.55384 0.56702 Eigenvalues --- 0.61248 0.62950 0.65115 0.66883 0.69819 Eigenvalues --- 0.77169 0.82355 0.93867 0.99439 1.02783 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.474 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.00488036 RMS(Int)= 0.00001943 Iteration 2 RMS(Cart)= 0.00002126 RMS(Int)= 0.00001076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001076 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52839 0.00001 0.00000 0.00001 0.00001 2.52841 R2 2.53003 0.00001 0.00000 0.00003 0.00003 2.53006 R3 2.05527 -0.00003 0.00000 -0.00012 -0.00012 2.05515 R4 2.47967 0.00007 0.00000 0.00010 0.00010 2.47978 R5 2.61804 -0.00012 0.00000 -0.00021 -0.00021 2.61782 R6 2.04062 -0.00004 0.00000 -0.00007 -0.00007 2.04055 R7 2.87687 0.00001 0.00000 -0.00013 -0.00013 2.87674 R8 2.72662 -0.00007 0.00000 -0.00007 -0.00007 2.72655 R9 2.07185 0.00001 0.00000 -0.00001 -0.00001 2.07184 R10 2.06892 -0.00000 0.00000 0.00003 0.00003 2.06896 R11 2.66670 0.00001 0.00000 -0.00005 -0.00005 2.66665 R12 2.64093 0.00004 0.00000 0.00011 0.00011 2.64104 R13 2.61253 -0.00016 0.00000 -0.00015 -0.00015 2.61238 R14 2.55268 0.00008 0.00000 0.00023 0.00023 2.55291 R15 2.54738 0.00000 0.00000 -0.00002 -0.00002 2.54736 R16 2.54335 0.00004 0.00000 0.00003 0.00003 2.54338 R17 2.60621 -0.00008 0.00000 -0.00009 -0.00009 2.60612 R18 2.91729 0.00001 0.00000 0.00057 0.00057 2.91786 R19 2.72553 -0.00003 0.00000 -0.00022 -0.00022 2.72531 R20 2.07136 -0.00001 0.00000 -0.00001 -0.00001 2.07135 R21 2.90123 -0.00005 0.00000 -0.00001 -0.00001 2.90122 R22 2.67538 0.00001 0.00000 -0.00034 -0.00034 2.67504 R23 2.07709 -0.00001 0.00000 0.00002 0.00002 2.07711 R24 2.92645 -0.00001 0.00000 -0.00014 -0.00014 2.92631 R25 2.62897 -0.00013 0.00000 0.00012 0.00012 2.62908 R26 2.08658 0.00005 0.00000 -0.00013 -0.00013 2.08646 R27 2.77500 0.00003 0.00000 0.00028 0.00028 2.77529 R28 2.67334 0.00004 0.00000 -0.00010 -0.00010 2.67324 R29 2.07257 -0.00003 0.00000 -0.00005 -0.00005 2.07252 R30 1.90596 -0.00004 0.00000 -0.00002 -0.00002 1.90594 R31 1.90526 -0.00005 0.00000 -0.00002 -0.00002 1.90524 R32 1.83244 -0.00000 0.00000 -0.00002 -0.00002 1.83242 R33 1.86289 -0.00001 0.00000 -0.00008 -0.00008 1.86281 R34 3.03538 -0.00011 0.00000 0.00022 0.00022 3.03559 R35 1.83713 -0.00027 0.00000 -0.00020 -0.00020 1.83694 R36 3.07259 -0.00012 0.00000 0.00018 0.00018 3.07278 R37 1.83708 -0.00026 0.00000 -0.00025 -0.00025 1.83683 R38 2.78532 -0.00017 0.00000 -0.00010 -0.00010 2.78523 R39 3.04144 -0.00010 0.00000 0.00031 0.00031 3.04175 A1 2.24294 -0.00003 0.00000 0.00001 0.00001 2.24295 A2 2.01870 0.00001 0.00000 0.00001 0.00001 2.01871 A3 2.02154 0.00002 0.00000 -0.00001 -0.00001 2.02153 A4 1.98808 -0.00001 0.00000 -0.00003 -0.00003 1.98805 A5 2.19556 -0.00001 0.00000 -0.00016 -0.00016 2.19540 A6 2.09941 0.00003 0.00000 0.00019 0.00019 2.09960 A7 1.88149 0.00002 0.00000 0.00029 0.00029 1.88178 A8 1.92185 -0.00001 0.00000 -0.00014 -0.00014 1.92171 A9 1.94503 -0.00000 0.00000 -0.00013 -0.00013 1.94490 A10 1.90473 -0.00000 0.00000 0.00022 0.00022 1.90495 A11 1.90205 -0.00000 0.00000 -0.00022 -0.00022 1.90183 A12 1.90807 -0.00000 0.00000 0.00001 0.00001 1.90808 A13 2.02628 -0.00002 0.00000 0.00009 0.00009 2.02638 A14 2.31500 0.00003 0.00000 -0.00009 -0.00009 2.31491 A15 1.94189 -0.00001 0.00000 0.00000 0.00000 1.94189 A16 2.13279 -0.00001 0.00000 0.00006 0.00006 2.13286 A17 2.07750 0.00002 0.00000 -0.00004 -0.00004 2.07746 A18 2.07287 -0.00000 0.00000 -0.00004 -0.00004 2.07283 A19 2.20025 -0.00001 0.00000 -0.00011 -0.00011 2.20014 A20 1.83661 0.00000 0.00000 -0.00007 -0.00007 1.83654 A21 2.24624 0.00001 0.00000 0.00019 0.00019 2.24643 A22 1.99234 -0.00002 0.00000 -0.00011 -0.00011 1.99223 A23 1.93160 0.00004 0.00000 0.00005 0.00005 1.93164 A24 1.89073 -0.00001 0.00000 0.00045 0.00045 1.89118 A25 1.84342 -0.00003 0.00000 -0.00004 -0.00004 1.84338 A26 1.93222 0.00002 0.00000 -0.00044 -0.00044 1.93178 A27 1.86987 0.00000 0.00000 0.00010 0.00010 1.86997 A28 1.77172 0.00003 0.00000 -0.00007 -0.00007 1.77166 A29 1.94231 -0.00001 0.00000 -0.00008 -0.00008 1.94223 A30 1.96575 -0.00001 0.00000 -0.00014 -0.00014 1.96561 A31 1.88253 -0.00002 0.00000 0.00025 0.00025 1.88278 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0.00003 1.95277 A51 1.81277 0.00001 0.00000 0.00000 0.00000 1.81278 A52 1.84528 0.00002 0.00000 0.00010 0.00010 1.84538 A53 2.21560 -0.00002 0.00000 -0.00006 -0.00006 2.21554 A54 2.21546 0.00001 0.00000 0.00013 0.00013 2.21559 A55 1.88724 0.00003 0.00000 0.00021 0.00021 1.88745 A56 1.84685 -0.00007 0.00000 -0.00065 -0.00065 1.84621 A57 1.96486 -0.00003 0.00000 -0.00022 -0.00022 1.96464 A58 1.91712 0.00001 0.00000 -0.00015 -0.00015 1.91697 A59 1.92527 0.00003 0.00000 0.00024 0.00024 1.92551 A60 2.07269 -0.00007 0.00000 -0.00039 -0.00039 2.07229 A61 1.85553 -0.00003 0.00000 -0.00014 -0.00014 1.85539 A62 1.99080 0.00000 0.00000 0.00032 0.00032 1.99112 A63 1.75228 0.00002 0.00000 -0.00027 -0.00027 1.75202 A64 1.99690 0.00000 0.00000 -0.00026 -0.00026 1.99664 A65 1.76059 0.00002 0.00000 0.00035 0.00035 1.76093 A66 2.07451 -0.00001 0.00000 -0.00002 -0.00002 2.07449 D1 0.00298 0.00001 0.00000 0.00050 0.00050 0.00347 D2 -3.13811 -0.00000 0.00000 0.00008 0.00008 -3.13803 D3 0.00284 -0.00001 0.00000 -0.00003 -0.00003 0.00281 D4 -3.13926 0.00000 0.00000 0.00039 0.00039 -3.13887 D5 0.01209 -0.00001 0.00000 -0.00061 -0.00061 0.01148 D6 3.13590 0.00001 0.00000 -0.00001 -0.00001 3.13589 D7 -0.01701 0.00002 0.00000 0.00073 0.00073 -0.01628 D8 -3.03946 -0.00006 0.00000 -0.00073 -0.00073 -3.04019 D9 3.14129 -0.00000 0.00000 0.00017 0.00017 3.14146 D10 0.11883 -0.00008 0.00000 -0.00128 -0.00128 0.11755 D11 -3.08945 -0.00001 0.00000 0.00013 0.00013 -3.08932 D12 1.11703 0.00001 0.00000 0.00023 0.00023 1.11726 D13 -0.92810 -0.00000 0.00000 -0.00018 -0.00018 -0.92829 D14 -1.01321 -0.00001 0.00000 0.00048 0.00048 -1.01273 D15 -3.08991 0.00002 0.00000 0.00058 0.00058 -3.08933 D16 1.14814 0.00000 0.00000 0.00017 0.00017 1.14831 D17 1.10730 -0.00002 0.00000 0.00030 0.00030 1.10761 D18 -0.96940 0.00001 0.00000 0.00040 0.00040 -0.96900 D19 -3.01454 -0.00001 0.00000 -0.00001 -0.00001 -3.01455 D20 2.97316 0.00003 0.00000 -0.00929 -0.00929 2.96387 D21 0.88603 0.00003 0.00000 -0.00941 -0.00941 0.87662 D22 -1.19654 0.00004 0.00000 -0.00941 -0.00941 -1.20595 D23 -3.12904 0.00000 0.00000 0.00180 0.00180 -3.12724 D24 0.00523 -0.00001 0.00000 0.00029 0.00029 0.00552 D25 0.00690 0.00001 0.00000 0.00239 0.00239 0.00929 D26 3.14116 0.00000 0.00000 0.00088 0.00088 -3.14114 D27 0.00092 0.00001 0.00000 0.00020 0.00020 0.00112 D28 3.12976 0.00002 0.00000 0.00062 0.00062 3.13038 D29 -3.13620 0.00000 0.00000 -0.00027 -0.00027 -3.13647 D30 -0.00737 0.00001 0.00000 0.00016 0.00016 -0.00721 D31 -3.13874 -0.00001 0.00000 -0.00030 -0.00030 -3.13904 D32 -0.00260 0.00000 0.00000 0.00027 0.00027 -0.00233 D33 -3.07269 0.00005 0.00000 0.01101 0.01100 -3.06168 D34 -0.07760 -0.00010 0.00000 -0.01349 -0.01349 -0.09108 D35 0.07622 0.00007 0.00000 0.01251 0.01251 0.08872 D36 3.07131 -0.00008 0.00000 -0.01199 -0.01198 3.05932 D37 -0.00702 0.00000 0.00000 -0.00060 -0.00060 -0.00762 D38 3.12750 -0.00001 0.00000 -0.00205 -0.00205 3.12545 D39 -0.00471 -0.00000 0.00000 -0.00033 -0.00033 -0.00503 D40 -3.13053 -0.00001 0.00000 -0.00085 -0.00085 -3.13138 D41 0.01377 -0.00002 0.00000 -0.00049 -0.00049 0.01328 D42 3.03624 0.00006 0.00000 0.00094 0.00094 3.03719 D43 -3.14103 -0.00001 0.00000 -0.00006 -0.00005 -3.14109 D44 -0.11856 0.00007 0.00000 0.00138 0.00138 -0.11718 D45 -1.56655 -0.00002 0.00000 -0.00022 -0.00022 -1.56677 D46 2.71759 -0.00001 0.00000 -0.00043 -0.00043 2.71716 D47 0.51758 -0.00001 0.00000 -0.00049 -0.00049 0.51709 D48 0.55943 -0.00001 0.00000 -0.00026 -0.00026 0.55918 D49 -1.43961 0.00000 0.00000 -0.00047 -0.00047 -1.44008 D50 2.64356 0.00001 0.00000 -0.00053 -0.00053 2.64304 D51 2.57778 -0.00001 0.00000 -0.00038 -0.00038 2.57739 D52 0.57874 -0.00000 0.00000 -0.00060 -0.00060 0.57814 D53 -1.62128 0.00001 0.00000 -0.00065 -0.00065 -1.62193 D54 1.94605 -0.00001 0.00000 -0.00062 -0.00062 1.94543 D55 -0.21864 0.00001 0.00000 -0.00048 -0.00048 -0.21912 D56 -2.27921 0.00000 0.00000 0.00000 0.00000 -2.27920 D57 -0.65693 -0.00000 0.00000 0.00073 0.00073 -0.65621 D58 -2.81392 -0.00002 0.00000 0.00089 0.00089 -2.81303 D59 1.30190 -0.00001 0.00000 0.00095 0.00095 1.30285 D60 1.38609 -0.00001 0.00000 0.00070 0.00070 1.38679 D61 -0.77090 -0.00002 0.00000 0.00086 0.00086 -0.77003 D62 -2.93826 -0.00001 0.00000 0.00092 0.00092 -2.93733 D63 -2.75437 -0.00000 0.00000 0.00100 0.00100 -2.75338 D64 1.37182 -0.00002 0.00000 0.00116 0.00116 1.37298 D65 -0.79554 -0.00001 0.00000 0.00122 0.00122 -0.79432 D66 -1.24506 0.00002 0.00000 -0.00184 -0.00184 -1.24690 D67 3.10914 -0.00001 0.00000 -0.00185 -0.00185 3.10728 D68 0.96582 -0.00000 0.00000 -0.00196 -0.00196 0.96387 D69 2.62476 0.00003 0.00000 -0.00095 -0.00095 2.62381 D70 0.55680 -0.00001 0.00000 -0.00097 -0.00097 0.55583 D71 -1.53145 0.00001 0.00000 -0.00110 -0.00110 -1.53255 D72 -1.53245 0.00004 0.00000 -0.00094 -0.00094 -1.53338 D73 2.68278 0.00000 0.00000 -0.00096 -0.00096 2.68182 D74 0.59453 0.00002 0.00000 -0.00109 -0.00109 0.59344 D75 0.66306 0.00003 0.00000 -0.00130 -0.00130 0.66176 D76 -1.40490 -0.00002 0.00000 -0.00133 -0.00133 -1.40623 D77 2.79003 -0.00000 0.00000 -0.00145 -0.00145 2.78858 D78 3.11805 -0.00002 0.00000 0.00154 0.00154 3.11958 D79 1.11059 -0.00003 0.00000 0.00131 0.00131 1.11190 D80 -1.04181 -0.00001 0.00000 0.00163 0.00163 -1.04018 D81 -2.43387 0.00004 0.00000 -0.00019 -0.00019 -2.43405 D82 0.85135 -0.00006 0.00000 -0.00193 -0.00193 0.84942 D83 -0.37661 0.00003 0.00000 -0.00017 -0.00017 -0.37678 D84 2.90861 -0.00006 0.00000 -0.00191 -0.00191 2.90669 D85 1.71467 0.00003 0.00000 -0.00010 -0.00010 1.71457 D86 -1.28330 -0.00007 0.00000 -0.00185 -0.00185 -1.28515 D87 -0.21641 0.00000 0.00000 0.00098 0.00098 -0.21543 D88 -2.34606 0.00001 0.00000 0.00120 0.00120 -2.34485 D89 1.86314 0.00002 0.00000 0.00116 0.00116 1.86430 D90 1.02426 0.00004 0.00000 0.00546 0.00546 1.02972 D91 -3.04167 0.00002 0.00000 0.00523 0.00523 -3.03643 D92 -0.80289 0.00002 0.00000 0.00521 0.00521 -0.79768 D93 1.79901 -0.00003 0.00000 0.00439 0.00439 1.80339 D94 -0.41460 -0.00002 0.00000 0.00426 0.00426 -0.41034 D95 -2.66305 -0.00002 0.00000 0.00419 0.00419 -2.65886 D96 3.14079 0.00002 0.00000 0.00095 0.00095 -3.14145 D97 1.23785 0.00004 0.00000 0.00108 0.00108 1.23893 D98 -0.95961 0.00003 0.00000 0.00115 0.00115 -0.95846 Item Value Threshold Converged? Maximum Force 0.000269 0.002500 YES RMS Force 0.000045 0.001667 YES Maximum Displacement 0.026735 0.010000 NO RMS Displacement 0.004878 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.361533 0.000000 3 C 6.940882 4.383391 0.000000 4 C 2.669978 2.121895 5.886503 0.000000 5 C 2.307273 3.518898 7.136329 1.411132 0.000000 6 C 2.224263 2.203858 5.141897 1.397579 2.383266 7 C 6.474862 4.060147 1.522307 5.592863 6.888021 8 C 5.942751 4.682493 2.573832 5.734151 6.868363 9 C 4.409038 3.758922 3.208146 4.386326 5.421160 10 C 4.416283 2.553679 3.358089 3.640797 4.886274 11 N 3.537771 4.285189 8.097946 2.418315 1.350942 12 N 1.337975 4.436710 7.585862 2.377935 1.348006 13 N 1.338850 3.524642 5.751920 2.445209 2.816374 14 N 4.031152 1.312241 5.499998 1.382414 2.558311 15 N 3.564473 1.385293 4.047800 2.206247 3.523679 16 O 6.475312 5.416573 3.767544 6.452517 7.564672 17 O 4.006794 4.643133 4.544531 4.768394 5.548176 18 O 9.755330 5.976617 3.849383 7.837667 9.106371 19 O 8.156987 5.141485 3.106270 6.512020 7.598159 20 O 9.836635 6.917033 3.236909 8.500564 9.691970 21 O 5.696698 2.781977 2.438758 4.471469 5.831755 22 O 7.793435 4.491754 1.442829 6.286572 7.601698 23 P 8.886316 5.617214 2.627851 7.294372 8.522820 24 H 1.087539 5.395722 7.620322 3.757244 3.270358 25 H 5.420221 1.079812 4.043461 3.177300 4.552729 26 H 7.664956 5.451080 1.096373 6.846536 8.041273 27 H 6.221315 3.960271 1.094846 5.201547 6.362914 28 H 7.433213 4.795399 2.137725 6.483242 7.815889 29 H 6.431494 5.497800 2.686006 6.422311 7.475078 30 H 4.254090 3.685618 2.969313 4.155269 5.123141 31 H 4.602334 3.112297 4.250660 4.047379 5.211758 32 H 3.839773 5.270007 9.006738 3.320262 2.040954 33 H 4.352989 4.098662 8.066488 2.629680 2.051052 34 H 7.431448 6.144392 3.906735 7.326573 8.476968 35 H 3.034749 4.363841 5.063468 4.086628 4.709498 36 H 9.299434 5.314690 3.955352 7.223259 8.500405 37 H 8.749218 5.999805 3.802715 7.216090 8.211261 6 7 8 9 10 6 C 0.000000 7 C 4.648940 0.000000 8 C 4.531280 1.544066 0.000000 9 C 3.103600 2.384760 1.535262 0.000000 10 C 2.548213 2.344816 2.374616 1.548536 0.000000 11 N 3.645727 7.965761 8.087921 6.683679 6.054023 12 N 2.681280 7.251230 6.939657 5.415377 5.184998 13 N 1.345900 5.175458 4.642973 3.114099 3.108677 14 N 2.294677 5.309104 5.819088 4.713468 3.668408 15 N 1.379099 3.466825 3.668922 2.520366 1.468619 16 O 5.185557 2.444299 1.415568 2.386420 2.911492 17 O 3.375705 3.645033 2.439515 1.391252 2.486037 18 O 7.696113 4.817099 6.265945 6.801009 6.318382 19 O 6.392614 4.475111 5.576069 5.728898 5.594873 20 O 8.053431 4.566748 5.615762 6.404736 6.528889 21 O 3.656401 1.442172 2.379705 2.379347 1.414618 22 O 5.796291 2.396529 3.804438 4.385962 4.096837 23 P 6.974037 3.913410 5.182197 5.740948 5.581210 24 H 3.212349 7.117464 6.380915 4.883083 5.132566 25 H 3.227217 3.778458 4.722668 4.126762 2.825713 26 H 6.026723 2.160302 2.813155 3.740582 4.209244 27 H 4.531877 2.175831 2.874667 3.004518 3.261809 28 H 5.568585 1.096113 2.186582 3.305826 3.123608 29 H 5.226044 2.213113 1.099158 2.191942 3.346397 30 H 3.018940 2.700529 2.144869 1.104106 2.153484 31 H 2.946528 2.995372 2.841933 2.178114 1.096731 32 H 4.423780 8.868821 8.895358 7.445648 6.909923 33 H 4.002929 7.991506 8.301618 6.988952 6.194860 34 H 6.094402 2.695228 1.949090 3.235107 3.727943 35 H 2.714500 4.271081 3.266799 1.911331 2.660463 36 H 7.186030 4.740683 6.238846 6.616151 5.935826 37 H 7.119679 5.256722 6.248264 6.420889 6.432260 11 12 13 14 15 11 N 0.000000 12 N 2.322674 0.000000 13 N 4.166405 2.411129 0.000000 14 N 3.070033 3.718960 3.590140 0.000000 15 N 4.624111 4.038674 2.456617 2.261500 0.000000 16 O 8.822187 7.554709 5.172682 6.576722 4.357607 17 O 6.886435 5.219875 2.830199 5.409710 3.271081 18 O 9.626425 9.987829 8.721154 6.844022 6.513546 19 O 8.132565 8.355175 7.281227 5.792013 5.511073 20 O 10.410714 10.298277 8.769318 7.854325 6.992759 21 O 6.858021 6.333625 4.425387 4.077892 2.329855 22 O 8.401174 8.263599 6.642257 5.589745 4.580669 23 P 9.180801 9.243696 7.838416 6.529639 5.871735 24 H 4.379085 2.057492 2.060060 5.117744 4.484381 25 H 5.201050 5.513466 4.506751 2.131948 2.143447 26 H 9.032898 8.390968 6.483950 6.544378 5.014557 27 H 7.297846 6.798286 5.132754 4.916481 3.620620 28 H 8.869713 8.213922 6.113865 6.091179 4.321160 29 H 8.693066 7.461723 5.207557 6.569706 4.493057 30 H 6.327726 5.151973 3.090858 4.499155 2.594439 31 H 6.390919 5.423805 3.332328 4.146050 2.098064 32 H 1.008578 2.509002 4.716847 4.073191 5.514684 33 H 1.008209 3.238370 4.774846 2.794052 4.731882 34 H 9.715240 8.502296 6.126448 7.356167 5.185206 35 H 6.058306 4.276775 1.920066 4.920259 2.992434 36 H 8.963712 9.455368 8.296396 6.138932 5.999866 37 H 8.698166 8.926771 7.938020 6.560994 6.332915 16 17 18 19 20 16 O 0.000000 17 O 2.697889 0.000000 18 O 7.178594 8.189666 0.000000 19 O 6.833984 7.058078 2.586728 0.000000 20 O 6.657737 7.697019 2.585529 2.606979 0.000000 21 O 3.028998 3.603001 5.036334 4.713042 5.418987 22 O 4.801758 5.763962 2.470494 2.494842 2.655819 23 P 6.261979 7.108588 1.606366 1.626044 1.473879 24 H 6.819148 4.201161 10.643630 8.981109 10.544314 25 H 5.433058 5.186728 5.115961 4.678061 6.327991 26 H 3.942708 4.943108 4.184465 3.473857 2.863613 27 H 4.229735 4.320028 4.243858 2.803304 3.648325 28 H 2.550254 4.424461 4.739761 4.957331 4.589251 29 H 2.086355 2.884387 6.472385 5.588586 5.372276 30 H 3.317426 2.076122 6.518036 5.071315 5.985565 31 H 2.832729 2.610475 7.088308 6.606314 7.404364 32 H 9.603598 7.517038 10.600912 9.029385 11.323867 33 H 9.058598 7.355758 9.200075 7.857579 10.205391 34 H 0.969676 3.609911 7.121386 7.007147 6.464202 35 H 3.611721 0.985754 8.559559 7.274529 8.212230 36 H 7.116409 7.998889 0.972066 2.780643 3.417506 37 H 7.544458 7.705681 3.107396 0.972009 2.639035 21 22 23 24 25 21 O 0.000000 22 O 2.863380 0.000000 23 P 4.426648 1.609627 0.000000 24 H 6.470113 8.588451 9.687116 0.000000 25 H 2.500615 3.843530 4.963223 6.437720 0.000000 26 H 3.384581 2.078799 2.798443 8.247468 5.139710 27 H 2.686047 2.075400 2.939211 6.912234 3.822487 28 H 2.052591 2.566716 4.053621 8.067722 4.339607 29 H 3.313661 4.059808 5.203058 6.770798 5.557652 30 H 2.775186 4.188776 5.333673 4.767434 4.114186 31 H 2.070608 4.919508 6.471128 5.238655 3.372908 32 H 7.788887 9.362807 10.122879 4.489478 6.202470 33 H 6.821863 8.195326 8.907613 5.271727 4.873657 34 H 3.550052 4.849845 6.233353 7.769264 6.031938 35 H 3.963745 6.210936 7.515590 3.228048 5.082530 36 H 4.678131 2.545195 2.173415 10.236830 4.393494 37 H 5.608012 3.316993 2.159025 9.529604 5.599010 26 27 28 29 30 26 H 0.000000 27 H 1.787504 0.000000 28 H 2.510215 3.060439 0.000000 29 H 2.517429 2.929650 2.780031 0.000000 30 H 3.488094 2.417611 3.761702 2.410244 0.000000 31 H 5.040148 4.298131 3.504400 3.893507 3.044560 32 H 9.911584 8.176264 9.791497 9.465395 7.081625 33 H 9.048364 7.308809 8.839953 8.950269 6.637356 34 H 3.879296 4.558187 2.453891 2.305746 4.052045 35 H 5.572949 4.668288 5.129800 3.731029 2.295288 36 H 4.518466 4.269972 4.715358 6.594810 6.375522 37 H 3.954369 3.451910 5.737586 6.119872 5.677786 31 32 33 34 35 31 H 0.000000 32 H 7.202064 0.000000 33 H 6.556944 1.747793 0.000000 34 H 3.674755 10.517814 9.912155 0.000000 35 H 2.788549 6.631536 6.601687 4.549737 0.000000 36 H 6.663519 9.949529 8.482333 7.155842 8.292860 37 H 7.468338 9.550594 8.441556 7.681875 7.919303 36 37 36 H 0.000000 37 H 3.471006 0.000000 Framework group C1[X(C10H14N5O7P)] Deg. of freedom 105 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.525899 0.409902 -1.038610 2 6 0 1.191801 -1.159800 1.294370 3 6 0 -2.384821 0.677992 -0.450453 4 6 0 3.081147 -1.355629 0.348609 5 6 0 4.328596 -1.728703 -0.195431 6 6 0 2.675705 -0.039374 0.111295 7 6 0 -1.648385 1.626483 0.485199 8 6 0 -0.876403 2.752449 -0.236178 9 6 0 0.493700 2.094436 -0.452657 10 6 0 0.641637 1.296922 0.866453 11 7 0 4.831779 -2.974523 -0.054776 12 7 0 5.039549 -0.816292 -0.887655 13 7 0 3.361756 0.888132 -0.581896 14 7 0 2.139136 -2.044468 1.089680 15 7 0 1.443124 0.075130 0.719199 16 8 0 -0.691769 3.872363 0.609715 17 8 0 1.502385 3.018163 -0.707339 18 8 0 -4.702708 -2.073111 0.919432 19 8 0 -3.189531 -2.234090 -1.172348 20 8 0 -5.253591 -0.641642 -1.162006 21 8 0 -0.662194 0.914058 1.259626 22 8 0 -3.110650 -0.268215 0.361716 23 15 0 -4.178777 -1.239613 -0.349895 24 1 0 5.134859 1.108929 -1.607178 25 1 0 0.274971 -1.330851 1.838573 26 1 0 -3.094228 1.237008 -1.071963 27 1 0 -1.688964 0.132556 -1.096185 28 1 0 -2.373321 2.045720 1.192427 29 1 0 -1.341287 3.039996 -1.189776 30 1 0 0.385985 1.360938 -1.270843 31 1 0 1.101478 1.932736 1.632682 32 1 0 5.758068 -3.170692 -0.402244 33 1 0 4.352047 -3.651577 0.517885 34 1 0 -1.549862 4.309321 0.723801 35 1 0 2.329345 2.491159 -0.807914 36 1 0 -3.977601 -2.378318 1.490380 37 1 0 -3.646057 -2.576861 -1.959046 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3649279 0.1330099 0.1064198 377 basis functions, 724 primitive gaussians, 377 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2221.4993812583 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1531.23461882 A.U. after 10 cycles Convg = 0.2531D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000201986 RMS 0.000042225 Step number 25 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.53D+00 RLast= 3.31D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00091 0.00180 0.00275 0.00306 0.00518 Eigenvalues --- 0.01187 0.01305 0.01826 0.02120 0.02174 Eigenvalues --- 0.02231 0.02337 0.02368 0.02592 0.02715 Eigenvalues --- 0.02863 0.03011 0.03355 0.04101 0.04251 Eigenvalues --- 0.04521 0.04912 0.05091 0.05324 0.05374 Eigenvalues --- 0.05399 0.05544 0.05606 0.05716 0.05827 Eigenvalues --- 0.05927 0.06120 0.06383 0.07270 0.07943 Eigenvalues --- 0.09583 0.10576 0.11601 0.13484 0.13831 Eigenvalues --- 0.14188 0.14403 0.15078 0.15936 0.15993 Eigenvalues --- 0.16000 0.16004 0.16008 0.16055 0.16237 Eigenvalues --- 0.16931 0.17361 0.18885 0.19583 0.21262 Eigenvalues --- 0.21475 0.22016 0.22149 0.23647 0.23972 Eigenvalues --- 0.24315 0.25002 0.25037 0.25296 0.26065 Eigenvalues --- 0.27062 0.27798 0.28094 0.29366 0.33924 Eigenvalues --- 0.34054 0.34189 0.34243 0.34288 0.34396 Eigenvalues --- 0.37560 0.38464 0.39245 0.39969 0.41847 Eigenvalues --- 0.43260 0.44096 0.44184 0.44701 0.47022 Eigenvalues --- 0.49922 0.50726 0.51046 0.51168 0.51725 Eigenvalues --- 0.52466 0.53130 0.54454 0.55119 0.55537 Eigenvalues --- 0.61248 0.63009 0.65348 0.69639 0.70024 Eigenvalues --- 0.77314 0.79905 0.93930 0.99523 1.01243 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.498 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 2.25180 -1.25180 Cosine: 0.504 > 0.500 Length: 2.044 GDIIS step was calculated using 2 of the last 25 vectors. Iteration 1 RMS(Cart)= 0.00681772 RMS(Int)= 0.00006825 Iteration 2 RMS(Cart)= 0.00005593 RMS(Int)= 0.00005049 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005049 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52841 0.00001 0.00002 0.00003 0.00005 2.52846 R2 2.53006 -0.00000 0.00003 -0.00000 0.00003 2.53009 R3 2.05515 0.00001 -0.00015 -0.00006 -0.00021 2.05494 R4 2.47978 0.00004 0.00013 0.00011 0.00024 2.48001 R5 2.61782 -0.00006 -0.00026 -0.00014 -0.00041 2.61742 R6 2.04055 -0.00001 -0.00009 -0.00005 -0.00015 2.04040 R7 2.87674 0.00003 -0.00016 -0.00001 -0.00017 2.87657 R8 2.72655 -0.00003 -0.00009 -0.00004 -0.00013 2.72642 R9 2.07184 0.00001 -0.00001 -0.00000 -0.00001 2.07183 R10 2.06896 -0.00001 0.00004 0.00001 0.00005 2.06901 R11 2.66665 0.00001 -0.00006 -0.00003 -0.00010 2.66656 R12 2.64104 0.00002 0.00014 0.00006 0.00021 2.64125 R13 2.61238 -0.00011 -0.00019 -0.00018 -0.00037 2.61202 R14 2.55291 0.00015 0.00029 0.00028 0.00056 2.55347 R15 2.54736 -0.00001 -0.00002 -0.00002 -0.00004 2.54732 R16 2.54338 0.00001 0.00004 -0.00004 0.00000 2.54339 R17 2.60612 -0.00006 -0.00011 -0.00019 -0.00030 2.60582 R18 2.91786 -0.00006 0.00072 0.00012 0.00084 2.91870 R19 2.72531 0.00001 -0.00028 -0.00002 -0.00030 2.72501 R20 2.07135 -0.00001 -0.00001 -0.00003 -0.00004 2.07132 R21 2.90122 -0.00004 -0.00001 -0.00016 -0.00017 2.90105 R22 2.67504 0.00008 -0.00043 -0.00003 -0.00045 2.67458 R23 2.07711 -0.00002 0.00002 -0.00003 -0.00001 2.07710 R24 2.92631 0.00004 -0.00017 0.00005 -0.00013 2.92618 R25 2.62908 -0.00010 0.00015 0.00008 0.00023 2.62931 R26 2.08646 0.00008 -0.00016 0.00011 -0.00004 2.08641 R27 2.77529 -0.00002 0.00036 0.00000 0.00036 2.77564 R28 2.67324 0.00003 -0.00013 0.00005 -0.00008 2.67316 R29 2.07252 -0.00002 -0.00006 -0.00002 -0.00009 2.07244 R30 1.90594 0.00002 -0.00003 0.00002 -0.00001 1.90593 R31 1.90524 0.00002 -0.00003 0.00002 -0.00001 1.90523 R32 1.83242 -0.00000 -0.00002 -0.00003 -0.00005 1.83238 R33 1.86281 0.00003 -0.00010 0.00011 0.00001 1.86282 R34 3.03559 -0.00020 0.00027 -0.00005 0.00022 3.03582 R35 1.83694 -0.00017 -0.00024 -0.00019 -0.00043 1.83651 R36 3.07278 -0.00020 0.00023 -0.00007 0.00016 3.07294 R37 1.83683 -0.00014 -0.00031 -0.00019 -0.00051 1.83633 R38 2.78523 -0.00009 -0.00012 -0.00009 -0.00021 2.78502 R39 3.04175 -0.00016 0.00039 -0.00001 0.00038 3.04213 A1 2.24295 -0.00003 0.00001 -0.00012 -0.00011 2.24284 A2 2.01871 0.00001 0.00001 0.00008 0.00009 2.01880 A3 2.02153 0.00002 -0.00002 0.00003 0.00002 2.02155 A4 1.98805 -0.00001 -0.00003 -0.00005 -0.00008 1.98797 A5 2.19540 0.00000 -0.00020 -0.00007 -0.00027 2.19514 A6 2.09960 0.00001 0.00024 0.00011 0.00035 2.09996 A7 1.88178 0.00000 0.00036 0.00011 0.00047 1.88224 A8 1.92171 -0.00000 -0.00018 0.00001 -0.00017 1.92154 A9 1.94490 0.00000 -0.00016 -0.00018 -0.00034 1.94456 A10 1.90495 0.00000 0.00027 0.00009 0.00036 1.90531 A11 1.90183 -0.00000 -0.00028 -0.00004 -0.00032 1.90150 A12 1.90808 -0.00000 0.00001 0.00001 0.00002 1.90810 A13 2.02638 -0.00004 0.00011 -0.00006 0.00006 2.02643 A14 2.31491 0.00005 -0.00011 0.00009 -0.00003 2.31488 A15 1.94189 -0.00001 0.00000 -0.00003 -0.00003 1.94186 A16 2.13286 -0.00002 0.00008 -0.00001 0.00006 2.13292 A17 2.07746 0.00002 -0.00005 0.00001 -0.00004 2.07743 A18 2.07283 -0.00000 -0.00005 -0.00000 -0.00005 2.07278 A19 2.20014 0.00002 -0.00014 0.00003 -0.00011 2.20003 A20 1.83654 0.00001 -0.00009 0.00001 -0.00008 1.83647 A21 2.24643 -0.00003 0.00023 -0.00004 0.00020 2.24662 A22 1.99223 -0.00001 -0.00014 0.00006 -0.00008 1.99214 A23 1.93164 0.00004 0.00006 0.00001 0.00007 1.93171 A24 1.89118 -0.00003 0.00056 0.00005 0.00061 1.89178 A25 1.84338 -0.00002 -0.00006 -0.00009 -0.00015 1.84323 A26 1.93178 0.00004 -0.00056 -0.00004 -0.00060 1.93118 A27 1.86997 -0.00001 0.00012 0.00002 0.00014 1.87011 A28 1.77166 0.00006 -0.00008 -0.00002 -0.00011 1.77155 A29 1.94223 -0.00000 -0.00011 -0.00003 -0.00013 1.94210 A30 1.96561 -0.00003 -0.00018 0.00012 -0.00006 1.96555 A31 1.88278 -0.00004 0.00031 -0.00014 0.00017 1.88294 A32 1.94684 -0.00000 -0.00017 0.00005 -0.00013 1.94671 A33 1.94618 0.00001 0.00022 0.00002 0.00023 1.94641 A34 1.75776 -0.00003 0.00048 -0.00026 0.00021 1.75797 A35 1.96955 0.00002 -0.00009 -0.00008 -0.00018 1.96937 A36 1.87776 -0.00000 0.00022 -0.00025 -0.00003 1.87772 A37 2.01376 0.00003 -0.00038 0.00054 0.00015 2.01391 A38 1.87384 0.00000 0.00000 -0.00017 -0.00017 1.87367 A39 1.95645 -0.00003 -0.00014 0.00015 0.00002 1.95647 A40 1.97706 0.00001 -0.00035 0.00013 -0.00022 1.97684 A41 1.86303 -0.00002 0.00012 -0.00014 -0.00002 1.86301 A42 1.91413 0.00004 0.00012 0.00020 0.00032 1.91445 A43 1.88148 0.00004 0.00013 -0.00020 -0.00007 1.88141 A44 1.90026 -0.00005 -0.00003 -0.00006 -0.00009 1.90016 A45 1.92748 -0.00002 0.00002 0.00006 0.00008 1.92757 A46 2.07782 -0.00000 -0.00141 -0.00071 -0.00253 2.07529 A47 2.09578 -0.00001 -0.00133 -0.00071 -0.00245 2.09333 A48 2.09679 -0.00001 -0.00153 -0.00079 -0.00274 2.09405 A49 2.06664 0.00002 0.00002 0.00008 0.00010 2.06674 A50 1.95277 0.00001 0.00004 0.00005 0.00009 1.95286 A51 1.81278 0.00001 0.00000 0.00001 0.00001 1.81279 A52 1.84538 0.00000 0.00013 0.00005 0.00018 1.84556 A53 2.21554 0.00000 -0.00008 0.00007 -0.00001 2.21553 A54 2.21559 0.00000 0.00016 0.00017 0.00033 2.21592 A55 1.88745 0.00000 0.00027 0.00001 0.00027 1.88772 A56 1.84621 0.00005 -0.00081 0.00089 0.00008 1.84629 A57 1.96464 -0.00002 -0.00028 -0.00008 -0.00036 1.96427 A58 1.91697 0.00002 -0.00018 0.00008 -0.00011 1.91687 A59 1.92551 0.00001 0.00030 -0.00005 0.00025 1.92576 A60 2.07229 -0.00001 -0.00049 -0.00009 -0.00058 2.07171 A61 1.85539 -0.00001 -0.00018 -0.00003 -0.00021 1.85518 A62 1.99112 -0.00001 0.00041 0.00008 0.00049 1.99161 A63 1.75202 0.00001 -0.00033 -0.00003 -0.00036 1.75166 A64 1.99664 -0.00000 -0.00033 -0.00010 -0.00042 1.99621 A65 1.76093 0.00001 0.00043 0.00016 0.00059 1.76153 A66 2.07449 -0.00000 -0.00002 -0.00007 -0.00009 2.07440 D1 0.00347 -0.00000 0.00062 0.00067 0.00129 0.00476 D2 -3.13803 0.00000 0.00010 -0.00023 -0.00012 -3.13815 D3 0.00281 -0.00000 -0.00003 -0.00035 -0.00038 0.00243 D4 -3.13887 -0.00001 0.00048 0.00055 0.00104 -3.13784 D5 0.01148 0.00002 -0.00077 0.00027 -0.00049 0.01099 D6 3.13589 0.00001 -0.00002 -0.00009 -0.00011 3.13578 D7 -0.01628 -0.00002 0.00091 -0.00042 0.00049 -0.01578 D8 -3.04019 -0.00008 -0.00091 -0.00306 -0.00397 -3.04416 D9 3.14146 -0.00001 0.00021 -0.00007 0.00014 -3.14158 D10 0.11755 -0.00007 -0.00161 -0.00272 -0.00433 0.11322 D11 -3.08932 -0.00001 0.00016 -0.00219 -0.00203 -3.09134 D12 1.11726 -0.00000 0.00029 -0.00212 -0.00183 1.11544 D13 -0.92829 0.00001 -0.00023 -0.00217 -0.00240 -0.93069 D14 -1.01273 -0.00001 0.00060 -0.00201 -0.00141 -1.01413 D15 -3.08933 -0.00000 0.00073 -0.00194 -0.00121 -3.09054 D16 1.14831 0.00001 0.00021 -0.00199 -0.00178 1.14652 D17 1.10761 -0.00001 0.00038 -0.00210 -0.00172 1.10588 D18 -0.96900 -0.00001 0.00050 -0.00203 -0.00153 -0.97052 D19 -3.01455 0.00000 -0.00002 -0.00208 -0.00210 -3.01665 D20 2.96387 0.00005 -0.01163 -0.00154 -0.01317 2.95069 D21 0.87662 0.00005 -0.01178 -0.00167 -0.01345 0.86317 D22 -1.20595 0.00005 -0.01178 -0.00172 -0.01349 -1.21944 D23 -3.12724 0.00000 0.00225 0.00069 0.00294 -3.12430 D24 0.00552 -0.00000 0.00037 -0.00000 0.00036 0.00588 D25 0.00929 0.00001 0.00299 0.00135 0.00434 0.01363 D26 -3.14114 0.00000 0.00111 0.00066 0.00176 -3.13937 D27 0.00112 0.00000 0.00025 0.00034 0.00058 0.00171 D28 3.13038 0.00001 0.00078 0.00031 0.00109 3.13147 D29 -3.13647 -0.00000 -0.00034 -0.00018 -0.00052 -3.13700 D30 -0.00721 -0.00000 0.00020 -0.00021 -0.00002 -0.00723 D31 -3.13904 -0.00002 -0.00038 -0.00067 -0.00105 -3.14009 D32 -0.00233 -0.00001 0.00033 -0.00003 0.00030 -0.00202 D33 -3.06168 0.00006 0.01378 0.00656 0.02029 -3.04139 D34 -0.09108 -0.00009 -0.01688 -0.00814 -0.02498 -0.11606 D35 0.08872 0.00007 0.01565 0.00724 0.02286 0.11158 D36 3.05932 -0.00009 -0.01500 -0.00745 -0.02242 3.03691 D37 -0.00762 0.00000 -0.00075 -0.00044 -0.00119 -0.00881 D38 3.12545 -0.00000 -0.00257 -0.00111 -0.00368 3.12177 D39 -0.00503 -0.00000 -0.00041 -0.00018 -0.00059 -0.00562 D40 -3.13138 -0.00001 -0.00107 -0.00014 -0.00121 -3.13259 D41 0.01328 0.00001 -0.00062 0.00036 -0.00026 0.01302 D42 3.03719 0.00007 0.00118 0.00300 0.00418 3.04136 D43 -3.14109 0.00001 -0.00007 0.00033 0.00026 -3.14083 D44 -0.11718 0.00007 0.00173 0.00296 0.00470 -0.11249 D45 -1.56677 -0.00002 -0.00027 0.00009 -0.00018 -1.56694 D46 2.71716 -0.00001 -0.00054 0.00028 -0.00026 2.71690 D47 0.51709 -0.00000 -0.00061 0.00019 -0.00042 0.51668 D48 0.55918 0.00000 -0.00032 0.00008 -0.00025 0.55893 D49 -1.44008 0.00001 -0.00059 0.00026 -0.00033 -1.44041 D50 2.64304 0.00002 -0.00066 0.00017 -0.00049 2.64255 D51 2.57739 -0.00000 -0.00048 0.00003 -0.00045 2.57694 D52 0.57814 0.00001 -0.00075 0.00021 -0.00054 0.57760 D53 -1.62193 0.00002 -0.00082 0.00012 -0.00069 -1.62262 D54 1.94543 0.00001 -0.00078 0.00072 -0.00006 1.94538 D55 -0.21912 0.00001 -0.00060 0.00070 0.00010 -0.21902 D56 -2.27920 -0.00002 0.00001 0.00079 0.00080 -2.27841 D57 -0.65621 -0.00001 0.00091 -0.00068 0.00023 -0.65597 D58 -2.81303 -0.00004 0.00111 -0.00111 0.00000 -2.81303 D59 1.30285 -0.00002 0.00119 -0.00107 0.00012 1.30297 D60 1.38679 0.00001 0.00088 -0.00078 0.00010 1.38689 D61 -0.77003 -0.00003 0.00108 -0.00121 -0.00013 -0.77016 D62 -2.93733 -0.00000 0.00115 -0.00116 -0.00001 -2.93734 D63 -2.75338 -0.00001 0.00125 -0.00083 0.00042 -2.75296 D64 1.37298 -0.00004 0.00145 -0.00126 0.00019 1.37317 D65 -0.79432 -0.00002 0.00152 -0.00121 0.00031 -0.79401 D66 -1.24690 0.00003 -0.00230 -0.00145 -0.00375 -1.25065 D67 3.10728 -0.00002 -0.00232 -0.00133 -0.00365 3.10363 D68 0.96387 0.00000 -0.00245 -0.00130 -0.00375 0.96011 D69 2.62381 0.00002 -0.00118 0.00085 -0.00033 2.62348 D70 0.55583 -0.00001 -0.00122 0.00111 -0.00011 0.55572 D71 -1.53255 -0.00000 -0.00138 0.00101 -0.00037 -1.53292 D72 -1.53338 0.00005 -0.00117 0.00085 -0.00033 -1.53371 D73 2.68182 0.00001 -0.00121 0.00110 -0.00010 2.68172 D74 0.59344 0.00002 -0.00136 0.00100 -0.00036 0.59308 D75 0.66176 0.00004 -0.00163 0.00130 -0.00033 0.66143 D76 -1.40623 0.00000 -0.00166 0.00155 -0.00011 -1.40633 D77 2.78858 0.00001 -0.00182 0.00145 -0.00037 2.78822 D78 3.11958 0.00000 0.00192 0.00018 0.00211 3.12169 D79 1.11190 -0.00000 0.00163 0.00022 0.00186 1.11375 D80 -1.04018 -0.00001 0.00205 -0.00010 0.00195 -1.03823 D81 -2.43405 0.00004 -0.00023 0.00038 0.00014 -2.43391 D82 0.84942 -0.00003 -0.00242 -0.00280 -0.00522 0.84419 D83 -0.37678 0.00005 -0.00021 0.00015 -0.00006 -0.37683 D84 2.90669 -0.00002 -0.00240 -0.00303 -0.00543 2.90127 D85 1.71457 0.00002 -0.00013 0.00008 -0.00005 1.71452 D86 -1.28515 -0.00006 -0.00232 -0.00310 -0.00542 -1.29056 D87 -0.21543 -0.00000 0.00123 -0.00113 0.00010 -0.21533 D88 -2.34485 -0.00002 0.00151 -0.00110 0.00041 -2.34444 D89 1.86430 0.00002 0.00145 -0.00094 0.00051 1.86481 D90 1.02972 0.00002 0.00683 0.00237 0.00920 1.03892 D91 -3.03643 0.00001 0.00655 0.00228 0.00883 -3.02760 D92 -0.79768 0.00001 0.00653 0.00222 0.00875 -0.78893 D93 1.80339 -0.00005 0.00549 0.00079 0.00628 1.80968 D94 -0.41034 -0.00003 0.00533 0.00078 0.00611 -0.40423 D95 -2.65886 -0.00003 0.00524 0.00080 0.00604 -2.65282 D96 -3.14145 0.00003 0.00119 0.00109 0.00228 -3.13917 D97 1.23893 0.00004 0.00135 0.00109 0.00244 1.24137 D98 -0.95846 0.00003 0.00143 0.00113 0.00257 -0.95589 Item Value Threshold Converged? Maximum Force 0.000202 0.002500 YES RMS Force 0.000042 0.001667 YES Maximum Displacement 0.035544 0.010000 NO RMS Displacement 0.006812 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.361455 0.000000 3 C 6.936053 4.382730 0.000000 4 C 2.670029 2.121845 5.882159 0.000000 5 C 2.307349 3.518808 7.130891 1.411081 0.000000 6 C 2.224347 2.203712 5.138537 1.397689 2.383359 7 C 6.472604 4.059793 1.522216 5.590844 6.885503 8 C 5.940246 4.682315 2.574061 5.732320 6.865963 9 C 4.406524 3.758604 3.208309 4.384461 5.418844 10 C 4.416672 2.553651 3.358062 3.641170 4.886643 11 N 3.538060 4.285412 8.091152 2.418573 1.351240 12 N 1.338003 4.436544 7.580457 2.377847 1.347984 13 N 1.338867 3.524517 5.748216 2.445238 2.816400 14 N 4.031013 1.312367 5.497154 1.382221 2.558073 15 N 3.564445 1.385078 4.047500 2.206146 3.523544 16 O 6.475541 5.416708 3.767384 6.452806 7.564927 17 O 4.005878 4.643161 4.544789 4.767972 5.547520 18 O 9.755699 5.981777 3.849043 7.839558 9.107279 19 O 8.171254 5.166886 3.108143 6.531594 7.615544 20 O 9.839726 6.924904 3.235210 8.506642 9.697991 21 O 5.696116 2.781942 2.438609 4.470969 5.831103 22 O 7.787435 4.489082 1.442760 6.280392 7.594430 23 P 8.889309 5.626385 2.627515 7.299901 8.527328 24 H 1.087427 5.395530 7.615642 3.757182 3.270342 25 H 5.420127 1.079734 4.045492 3.177105 4.552472 26 H 7.660313 5.450661 1.096366 6.842406 8.035891 27 H 6.214825 3.960345 1.094873 5.196362 6.356251 28 H 7.431722 4.795350 2.138081 6.482125 7.814400 29 H 6.426951 5.497196 2.686112 6.418894 7.470640 30 H 4.248340 3.684883 2.969516 4.150814 5.117706 31 H 4.605502 3.112156 4.250767 4.049878 5.214734 32 H 3.838515 5.268695 9.003250 3.318923 2.039743 33 H 4.351669 4.098232 8.065280 2.628769 2.049910 34 H 7.431204 6.146284 3.907807 7.327618 8.477577 35 H 3.034109 4.364679 5.063615 4.086978 4.709464 36 H 9.297875 5.317816 3.952199 7.223130 8.499316 37 H 8.765480 6.027895 3.800855 7.239848 8.233700 6 7 8 9 10 6 C 0.000000 7 C 4.647266 0.000000 8 C 4.529608 1.544510 0.000000 9 C 3.101724 2.384930 1.535171 0.000000 10 C 2.548450 2.344852 2.374701 1.548468 0.000000 11 N 3.646114 7.962792 8.085209 6.681199 6.054725 12 N 2.681299 7.248703 6.937064 5.412882 5.185320 13 N 1.345902 5.173673 4.640926 3.111819 3.109009 14 N 2.294588 5.307807 5.818056 4.712373 3.668643 15 N 1.378942 3.466762 3.668946 2.520281 1.468807 16 O 5.185701 2.444367 1.415328 2.386301 2.911680 17 O 3.375213 3.645313 2.439394 1.391373 2.486200 18 O 7.698057 4.816602 6.265665 6.802539 6.320820 19 O 6.411019 4.481514 5.581482 5.740655 5.611794 20 O 8.057673 4.559686 5.608881 6.404260 6.528759 21 O 3.655877 1.442013 2.379811 2.379239 1.414577 22 O 5.791526 2.396808 3.805033 4.385445 4.095875 23 P 6.979047 3.912280 5.181105 5.743740 5.585462 24 H 3.212313 7.115256 6.378367 4.880634 5.132840 25 H 3.227076 3.779542 4.723740 4.127507 2.825730 26 H 6.023764 2.160097 2.813737 3.741453 4.209546 27 H 4.527627 2.175529 2.873748 3.003846 3.261736 28 H 5.567531 1.096093 2.186524 3.305579 3.123412 29 H 5.223111 2.213462 1.099153 2.191766 3.346319 30 H 3.014729 2.700645 2.144748 1.104083 2.153280 31 H 2.948744 2.995648 2.842428 2.178255 1.096686 32 H 4.422419 8.866452 8.892953 7.443325 6.908620 33 H 4.001942 7.990564 8.300509 6.987720 6.194097 34 H 6.095049 2.697145 1.949043 3.235002 3.729481 35 H 2.714838 4.271646 3.266763 1.911499 2.661571 36 H 7.185958 4.738756 6.237173 6.615633 5.936675 37 H 7.139946 5.258514 6.248339 6.429626 6.447268 11 12 13 14 15 11 N 0.000000 12 N 2.322877 0.000000 13 N 4.166691 2.411104 0.000000 14 N 3.070090 3.718682 3.590004 0.000000 15 N 4.624253 4.038515 2.456593 2.261364 0.000000 16 O 8.822718 7.554913 5.172889 6.576987 4.357923 17 O 6.885889 5.219045 2.829413 5.409516 3.271339 18 O 9.626188 9.988287 8.722138 6.847836 6.517591 19 O 8.148268 8.370635 7.296374 5.815635 5.532977 20 O 10.416526 10.303168 8.771785 7.862696 6.998201 21 O 6.857468 6.332930 4.424883 4.077664 2.329920 22 O 8.392331 8.256643 6.637516 5.584738 4.578685 23 P 9.184236 9.247355 7.841846 6.537601 5.879157 24 H 4.379263 2.057485 2.059995 5.117494 4.484275 25 H 5.201010 5.513201 4.506676 2.131851 2.143401 26 H 9.025829 8.385652 6.480619 6.541715 5.014706 27 H 7.289665 6.791366 5.127646 4.913687 3.620541 28 H 8.868087 8.212312 6.112644 6.090631 4.321136 29 H 8.687815 7.456988 5.203952 6.567592 4.492722 30 H 6.321593 5.146235 3.085774 4.496528 2.593937 31 H 6.394770 5.426871 3.335098 4.147337 2.098128 32 H 1.008573 2.507820 4.715419 4.071898 5.513136 33 H 1.008205 3.237012 4.773579 2.793656 4.730947 34 H 9.716218 8.502334 6.126402 7.357857 5.186767 35 H 6.058447 4.276350 1.919765 4.920850 2.993518 36 H 8.961709 9.453822 8.295450 6.140718 6.001784 37 H 8.720393 8.946105 7.954004 6.589632 6.355616 16 17 18 19 20 16 O 0.000000 17 O 2.697814 0.000000 18 O 7.177314 8.191214 0.000000 19 O 6.839094 7.069787 2.586688 0.000000 20 O 6.646127 7.695903 2.585947 2.606606 0.000000 21 O 3.029048 3.603066 5.038159 4.727952 5.416540 22 O 4.802425 5.763654 2.470365 2.495670 2.655829 23 P 6.259016 7.111165 1.606485 1.626128 1.473769 24 H 6.819306 4.200161 10.643661 8.993858 10.546668 25 H 5.433442 5.187207 5.123645 4.706735 6.337521 26 H 3.942556 4.944125 4.181320 3.466544 2.856141 27 H 4.228671 4.319321 4.246748 2.811418 3.655608 28 H 2.549640 4.424168 4.738510 4.961287 4.576639 29 H 2.086302 2.884218 6.471245 5.588869 5.365029 30 H 3.317216 2.076221 6.520199 5.083110 5.989677 31 H 2.833600 2.610852 7.090316 6.623085 7.401655 32 H 9.602327 7.515413 10.604715 9.051700 11.335966 33 H 9.057888 7.354697 9.207006 7.884980 10.220706 34 H 0.969652 3.608903 7.121161 7.010044 6.449888 35 H 3.612210 0.985760 8.562225 7.288920 8.213860 36 H 7.114718 7.998625 0.971838 2.784171 3.417096 37 H 7.543430 7.714239 3.109889 0.971742 2.637266 21 22 23 24 25 21 O 0.000000 22 O 2.862683 0.000000 23 P 4.429633 1.609826 0.000000 24 H 6.469476 8.582721 9.689497 0.000000 25 H 2.501276 3.843635 4.975089 6.437536 0.000000 26 H 3.384355 2.078993 2.792836 8.242986 5.141737 27 H 2.686296 2.075126 2.944757 6.905807 3.826076 28 H 2.052547 2.568729 4.050032 8.066148 4.340623 29 H 3.313607 4.060483 5.200478 6.766204 5.558862 30 H 2.774993 4.187841 5.338123 4.761985 4.115475 31 H 2.070594 4.918892 6.474392 5.241575 3.371597 32 H 7.787302 9.357078 10.131494 4.488289 6.201000 33 H 6.821281 8.191861 8.919682 5.270269 4.873168 34 H 3.552335 4.853004 6.229763 7.768515 6.034660 35 H 3.964563 6.210355 7.519891 3.227044 5.083707 36 H 4.678613 2.541087 2.173115 10.234945 4.399327 37 H 5.620214 3.316215 2.158837 9.543671 5.629812 26 27 28 29 30 26 H 0.000000 27 H 1.787533 0.000000 28 H 2.509802 3.060632 0.000000 29 H 2.518279 2.928039 2.780177 0.000000 30 H 3.489301 2.416876 3.761615 2.409900 0.000000 31 H 5.040545 4.298086 3.504327 3.893943 3.044475 32 H 9.908506 8.172679 9.789560 9.461941 7.078118 33 H 9.047586 7.308153 8.839339 8.948563 6.635678 34 H 3.879520 4.557912 2.455992 2.304669 4.051697 35 H 5.573705 4.667431 5.130034 3.730363 2.294759 36 H 4.513115 4.269230 4.713752 6.591999 6.374812 37 H 3.941420 3.458003 5.736002 6.113880 5.687763 31 32 33 34 35 31 H 0.000000 32 H 7.201448 0.000000 33 H 6.556011 1.746404 0.000000 34 H 3.677096 10.517092 9.912631 0.000000 35 H 2.790184 6.630254 6.601008 4.549420 0.000000 36 H 6.664571 9.950698 8.486596 7.155894 8.293588 37 H 7.482863 9.580950 8.477885 7.677264 7.931836 36 37 36 H 0.000000 37 H 3.478082 0.000000 Framework group C1[X(C10H14N5O7P)] Deg. of freedom 105 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.525249 0.409516 -1.041699 2 6 0 1.196134 -1.158510 1.299363 3 6 0 -2.380571 0.672556 -0.450695 4 6 0 3.082740 -1.355570 0.348514 5 6 0 4.328984 -1.729019 -0.197893 6 6 0 2.677234 -0.039049 0.112142 7 6 0 -1.646618 1.623046 0.484733 8 6 0 -0.875102 2.749527 -0.237289 9 6 0 0.496099 2.093124 -0.451046 10 6 0 0.643467 1.297194 0.869004 11 7 0 4.830633 -2.976220 -0.061190 12 7 0 5.039117 -0.816645 -0.890963 13 7 0 3.362086 0.888057 -0.582773 14 7 0 2.142673 -2.043679 1.092366 15 7 0 1.446637 0.076061 0.723584 16 8 0 -0.693413 3.870554 0.607365 17 8 0 1.503801 3.018145 -0.705590 18 8 0 -4.702909 -2.074228 0.919363 19 8 0 -3.205618 -2.232992 -1.183936 20 8 0 -5.259041 -0.627766 -1.150803 21 8 0 -0.660313 0.913042 1.260940 22 8 0 -3.104100 -0.275674 0.361045 23 15 0 -4.182782 -1.236775 -0.349074 24 1 0 5.133553 1.108484 -1.610827 25 1 0 0.280862 -1.329311 1.846109 26 1 0 -3.090948 1.229866 -1.072617 27 1 0 -1.682994 0.128778 -1.096016 28 1 0 -2.372563 2.042734 1.190627 29 1 0 -1.339062 3.034965 -1.191964 30 1 0 0.390475 1.358521 -1.268482 31 1 0 1.101741 1.934026 1.635261 32 1 0 5.763254 -3.165871 -0.395058 33 1 0 4.360511 -3.645887 0.527885 34 1 0 -1.551552 4.308481 0.717094 35 1 0 2.331402 2.492175 -0.806364 36 1 0 -3.976089 -2.379940 1.487466 37 1 0 -3.667834 -2.563949 -1.972039 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3651089 0.1328671 0.1063709 377 basis functions, 724 primitive gaussians, 377 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2221.3006853735 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1531.23462328 A.U. after 10 cycles Convg = 0.3010D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000301405 RMS 0.000059964 Step number 26 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.34D+00 RLast= 5.74D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00099 0.00177 0.00271 0.00308 0.00513 Eigenvalues --- 0.00822 0.01305 0.01820 0.02122 0.02164 Eigenvalues --- 0.02231 0.02331 0.02370 0.02526 0.02732 Eigenvalues --- 0.02867 0.03010 0.03350 0.04104 0.04253 Eigenvalues --- 0.04514 0.04940 0.05060 0.05329 0.05357 Eigenvalues --- 0.05395 0.05554 0.05603 0.05727 0.05907 Eigenvalues --- 0.05929 0.06118 0.06421 0.07270 0.08006 Eigenvalues --- 0.09519 0.10499 0.11615 0.13451 0.13859 Eigenvalues --- 0.14184 0.14406 0.15004 0.15985 0.15994 Eigenvalues --- 0.16000 0.16005 0.16009 0.16065 0.16159 Eigenvalues --- 0.16937 0.17396 0.18952 0.19730 0.21370 Eigenvalues --- 0.21628 0.22026 0.22180 0.23688 0.23944 Eigenvalues --- 0.24429 0.25004 0.25041 0.25303 0.26068 Eigenvalues --- 0.27193 0.27692 0.28130 0.29621 0.33906 Eigenvalues --- 0.34054 0.34184 0.34228 0.34257 0.34305 Eigenvalues --- 0.37220 0.38525 0.39415 0.39956 0.41894 Eigenvalues --- 0.43257 0.44093 0.44392 0.45220 0.47394 Eigenvalues --- 0.49604 0.50425 0.51019 0.51169 0.51766 Eigenvalues --- 0.52283 0.53148 0.54490 0.55372 0.55796 Eigenvalues --- 0.61248 0.63026 0.65354 0.67593 0.70563 Eigenvalues --- 0.77291 0.86626 0.94142 0.99614 1.02637 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.359 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.00324999 RMS(Int)= 0.00001710 Iteration 2 RMS(Cart)= 0.00001399 RMS(Int)= 0.00001207 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001207 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52846 -0.00001 0.00000 0.00004 0.00004 2.52849 R2 2.53009 -0.00002 0.00000 0.00000 0.00000 2.53009 R3 2.05494 0.00008 0.00000 -0.00008 -0.00008 2.05486 R4 2.48001 -0.00005 0.00000 0.00012 0.00012 2.48014 R5 2.61742 0.00006 0.00000 -0.00024 -0.00024 2.61718 R6 2.04040 0.00005 0.00000 -0.00007 -0.00007 2.04034 R7 2.87657 0.00007 0.00000 -0.00005 -0.00005 2.87653 R8 2.72642 0.00003 0.00000 -0.00017 -0.00017 2.72625 R9 2.07183 0.00001 0.00000 -0.00000 -0.00000 2.07183 R10 2.06901 -0.00001 0.00000 0.00003 0.00003 2.06904 R11 2.66656 0.00001 0.00000 -0.00004 -0.00004 2.66651 R12 2.64125 0.00002 0.00000 0.00021 0.00021 2.64146 R13 2.61202 0.00000 0.00000 -0.00031 -0.00031 2.61171 R14 2.55347 0.00028 0.00000 0.00059 0.00059 2.55406 R15 2.54732 -0.00005 0.00000 -0.00010 -0.00010 2.54722 R16 2.54339 -0.00001 0.00000 -0.00001 -0.00001 2.54338 R17 2.60582 0.00008 0.00000 -0.00016 -0.00016 2.60566 R18 2.91870 -0.00020 0.00000 0.00025 0.00025 2.91895 R19 2.72501 0.00009 0.00000 -0.00004 -0.00004 2.72497 R20 2.07132 -0.00001 0.00000 -0.00001 -0.00001 2.07131 R21 2.90105 0.00000 0.00000 -0.00015 -0.00015 2.90090 R22 2.67458 0.00019 0.00000 0.00000 0.00000 2.67458 R23 2.07710 -0.00002 0.00000 -0.00005 -0.00005 2.07705 R24 2.92618 0.00008 0.00000 -0.00012 -0.00012 2.92606 R25 2.62931 -0.00022 0.00000 -0.00029 -0.00029 2.62902 R26 2.08641 0.00008 0.00000 0.00015 0.00015 2.08656 R27 2.77564 -0.00005 0.00000 0.00003 0.00003 2.77567 R28 2.67316 0.00003 0.00000 0.00014 0.00014 2.67330 R29 2.07244 -0.00000 0.00000 -0.00006 -0.00006 2.07238 R30 1.90593 0.00014 0.00000 0.00007 0.00007 1.90600 R31 1.90523 0.00014 0.00000 0.00008 0.00008 1.90531 R32 1.83238 0.00000 0.00000 -0.00003 -0.00003 1.83235 R33 1.86282 0.00000 0.00000 -0.00002 -0.00002 1.86280 R34 3.03582 -0.00030 0.00000 -0.00014 -0.00014 3.03568 R35 1.83651 0.00006 0.00000 -0.00034 -0.00034 1.83617 R36 3.07294 -0.00029 0.00000 -0.00021 -0.00021 3.07272 R37 1.83633 0.00011 0.00000 -0.00035 -0.00035 1.83598 R38 2.78502 0.00007 0.00000 -0.00014 -0.00014 2.78488 R39 3.04213 -0.00022 0.00000 -0.00010 -0.00010 3.04203 A1 2.24284 -0.00002 0.00000 -0.00010 -0.00010 2.24274 A2 2.01880 0.00000 0.00000 0.00004 0.00004 2.01884 A3 2.02155 0.00001 0.00000 0.00005 0.00005 2.02160 A4 1.98797 0.00002 0.00000 -0.00004 -0.00004 1.98794 A5 2.19514 0.00001 0.00000 -0.00015 -0.00015 2.19499 A6 2.09996 -0.00003 0.00000 0.00020 0.00020 2.10016 A7 1.88224 -0.00003 0.00000 0.00023 0.00023 1.88247 A8 1.92154 -0.00000 0.00000 -0.00014 -0.00014 1.92140 A9 1.94456 0.00004 0.00000 -0.00011 -0.00011 1.94445 A10 1.90531 0.00000 0.00000 0.00003 0.00003 1.90534 A11 1.90150 0.00000 0.00000 0.00005 0.00005 1.90155 A12 1.90810 -0.00001 0.00000 -0.00005 -0.00005 1.90805 A13 2.02643 -0.00004 0.00000 -0.00004 -0.00004 2.02640 A14 2.31488 0.00004 0.00000 0.00005 0.00005 2.31493 A15 1.94186 -0.00000 0.00000 -0.00001 -0.00001 1.94186 A16 2.13292 -0.00002 0.00000 -0.00002 -0.00002 2.13290 A17 2.07743 0.00003 0.00000 0.00006 0.00006 2.07749 A18 2.07278 -0.00001 0.00000 -0.00006 -0.00006 2.07272 A19 2.20003 0.00000 0.00000 -0.00009 -0.00009 2.19994 A20 1.83647 -0.00000 0.00000 -0.00008 -0.00007 1.83639 A21 2.24662 0.00000 0.00000 0.00018 0.00017 2.24680 A22 1.99214 -0.00001 0.00000 -0.00009 -0.00009 1.99205 A23 1.93171 0.00004 0.00000 -0.00001 -0.00001 1.93170 A24 1.89178 -0.00006 0.00000 0.00016 0.00016 1.89195 A25 1.84323 -0.00001 0.00000 0.00007 0.00007 1.84330 A26 1.93118 0.00006 0.00000 -0.00031 -0.00031 1.93087 A27 1.87011 -0.00002 0.00000 0.00019 0.00019 1.87030 A28 1.77155 0.00008 0.00000 0.00021 0.00021 1.77176 A29 1.94210 -0.00000 0.00000 -0.00016 -0.00016 1.94193 A30 1.96555 -0.00004 0.00000 -0.00000 -0.00000 1.96554 A31 1.88294 -0.00004 0.00000 0.00004 0.00004 1.88299 A32 1.94671 -0.00001 0.00000 -0.00005 -0.00005 1.94666 A33 1.94641 0.00001 0.00000 -0.00002 -0.00002 1.94639 A34 1.75797 -0.00004 0.00000 -0.00011 -0.00011 1.75786 A35 1.96937 0.00004 0.00000 -0.00011 -0.00011 1.96926 A36 1.87772 -0.00001 0.00000 -0.00004 -0.00004 1.87768 A37 2.01391 0.00002 0.00000 0.00054 0.00054 2.01446 A38 1.87367 0.00002 0.00000 -0.00039 -0.00039 1.87328 A39 1.95647 -0.00004 0.00000 0.00006 0.00006 1.95652 A40 1.97684 0.00007 0.00000 0.00042 0.00042 1.97726 A41 1.86301 -0.00003 0.00000 -0.00041 -0.00041 1.86260 A42 1.91445 0.00004 0.00000 0.00031 0.00031 1.91475 A43 1.88141 0.00002 0.00000 -0.00008 -0.00008 1.88134 A44 1.90016 -0.00006 0.00000 -0.00020 -0.00020 1.89996 A45 1.92757 -0.00003 0.00000 -0.00006 -0.00006 1.92750 A46 2.07529 -0.00000 0.00000 -0.00158 -0.00168 2.07361 A47 2.09333 -0.00002 0.00000 -0.00158 -0.00168 2.09165 A48 2.09405 -0.00001 0.00000 -0.00175 -0.00185 2.09219 A49 2.06674 0.00000 0.00000 0.00005 0.00005 2.06680 A50 1.95286 0.00002 0.00000 0.00011 0.00011 1.95297 A51 1.81279 0.00002 0.00000 0.00003 0.00003 1.81282 A52 1.84556 -0.00004 0.00000 0.00011 0.00011 1.84567 A53 2.21553 -0.00005 0.00000 -0.00018 -0.00018 2.21535 A54 2.21592 0.00010 0.00000 0.00069 0.00068 2.21660 A55 1.88772 -0.00002 0.00000 0.00019 0.00019 1.88791 A56 1.84629 -0.00007 0.00000 -0.00016 -0.00016 1.84613 A57 1.96427 0.00002 0.00000 -0.00010 -0.00010 1.96417 A58 1.91687 0.00002 0.00000 0.00016 0.00016 1.91703 A59 1.92576 0.00000 0.00000 0.00015 0.00015 1.92590 A60 2.07171 0.00009 0.00000 -0.00016 -0.00016 2.07155 A61 1.85518 0.00003 0.00000 -0.00011 -0.00011 1.85507 A62 1.99161 -0.00002 0.00000 0.00015 0.00015 1.99176 A63 1.75166 -0.00000 0.00000 -0.00007 -0.00007 1.75159 A64 1.99621 -0.00000 0.00000 -0.00008 -0.00008 1.99613 A65 1.76153 -0.00001 0.00000 0.00019 0.00019 1.76172 A66 2.07440 0.00001 0.00000 -0.00008 -0.00008 2.07432 D1 0.00476 -0.00003 0.00000 0.00072 0.00072 0.00548 D2 -3.13815 0.00003 0.00000 0.00014 0.00014 -3.13801 D3 0.00243 0.00002 0.00000 -0.00029 -0.00029 0.00214 D4 -3.13784 -0.00004 0.00000 0.00028 0.00028 -3.13756 D5 0.01099 0.00002 0.00000 -0.00092 -0.00092 0.01007 D6 3.13578 0.00001 0.00000 0.00025 0.00025 3.13602 D7 -0.01578 -0.00002 0.00000 0.00130 0.00130 -0.01449 D8 -3.04416 -0.00006 0.00000 -0.00443 -0.00443 -3.04859 D9 -3.14158 -0.00001 0.00000 0.00020 0.00020 -3.14138 D10 0.11322 -0.00005 0.00000 -0.00553 -0.00553 0.10770 D11 -3.09134 0.00000 0.00000 0.00020 0.00020 -3.09114 D12 1.11544 -0.00000 0.00000 0.00018 0.00018 1.11562 D13 -0.93069 0.00003 0.00000 -0.00014 -0.00014 -0.93083 D14 -1.01413 -0.00002 0.00000 0.00029 0.00029 -1.01384 D15 -3.09054 -0.00002 0.00000 0.00027 0.00027 -3.09027 D16 1.14652 0.00001 0.00000 -0.00005 -0.00005 1.14647 D17 1.10588 -0.00001 0.00000 0.00006 0.00006 1.10594 D18 -0.97052 -0.00001 0.00000 0.00004 0.00004 -0.97048 D19 -3.01665 0.00002 0.00000 -0.00028 -0.00028 -3.01693 D20 2.95069 0.00006 0.00000 -0.00209 -0.00209 2.94860 D21 0.86317 0.00008 0.00000 -0.00207 -0.00207 0.86110 D22 -1.21944 0.00009 0.00000 -0.00206 -0.00206 -1.22150 D23 -3.12430 0.00001 0.00000 0.00157 0.00157 -3.12273 D24 0.00588 0.00001 0.00000 -0.00009 -0.00009 0.00579 D25 0.01363 0.00001 0.00000 0.00257 0.00257 0.01620 D26 -3.13937 0.00001 0.00000 0.00091 0.00091 -3.13846 D27 0.00171 -0.00002 0.00000 0.00055 0.00055 0.00225 D28 3.13147 -0.00000 0.00000 0.00135 0.00135 3.13282 D29 -3.13700 -0.00002 0.00000 -0.00024 -0.00024 -3.13724 D30 -0.00723 -0.00000 0.00000 0.00056 0.00056 -0.00667 D31 -3.14009 -0.00001 0.00000 -0.00077 -0.00077 -3.14085 D32 -0.00202 -0.00001 0.00000 0.00020 0.00020 -0.00182 D33 -3.04139 0.00006 0.00000 0.01119 0.01118 -3.03022 D34 -0.11606 -0.00008 0.00000 -0.01455 -0.01454 -0.13061 D35 0.11158 0.00006 0.00000 0.01284 0.01283 0.12441 D36 3.03691 -0.00008 0.00000 -0.01290 -0.01289 3.02402 D37 -0.00881 0.00001 0.00000 -0.00047 -0.00047 -0.00928 D38 3.12177 0.00001 0.00000 -0.00207 -0.00207 3.11970 D39 -0.00562 0.00000 0.00000 -0.00037 -0.00037 -0.00599 D40 -3.13259 -0.00002 0.00000 -0.00136 -0.00136 -3.13395 D41 0.01302 0.00002 0.00000 -0.00105 -0.00105 0.01197 D42 3.04136 0.00004 0.00000 0.00461 0.00461 3.04597 D43 -3.14083 0.00003 0.00000 -0.00022 -0.00022 -3.14105 D44 -0.11249 0.00006 0.00000 0.00544 0.00544 -0.10704 D45 -1.56694 -0.00002 0.00000 -0.00175 -0.00175 -1.56869 D46 2.71690 -0.00002 0.00000 -0.00184 -0.00184 2.71506 D47 0.51668 -0.00000 0.00000 -0.00168 -0.00168 0.51499 D48 0.55893 0.00001 0.00000 -0.00177 -0.00177 0.55716 D49 -1.44041 0.00001 0.00000 -0.00186 -0.00186 -1.44227 D50 2.64255 0.00003 0.00000 -0.00170 -0.00170 2.64085 D51 2.57694 0.00001 0.00000 -0.00166 -0.00166 2.57528 D52 0.57760 0.00002 0.00000 -0.00175 -0.00175 0.57585 D53 -1.62262 0.00003 0.00000 -0.00159 -0.00159 -1.62422 D54 1.94538 0.00001 0.00000 0.00311 0.00311 1.94849 D55 -0.21902 0.00001 0.00000 0.00318 0.00318 -0.21583 D56 -2.27841 -0.00005 0.00000 0.00341 0.00341 -2.27499 D57 -0.65597 -0.00001 0.00000 -0.00016 -0.00016 -0.65613 D58 -2.81303 -0.00004 0.00000 -0.00068 -0.00068 -2.81371 D59 1.30297 -0.00001 0.00000 -0.00065 -0.00065 1.30232 D60 1.38689 0.00001 0.00000 -0.00023 -0.00023 1.38667 D61 -0.77016 -0.00002 0.00000 -0.00075 -0.00075 -0.77091 D62 -2.93734 0.00001 0.00000 -0.00072 -0.00072 -2.93806 D63 -2.75296 -0.00001 0.00000 -0.00025 -0.00025 -2.75321 D64 1.37317 -0.00004 0.00000 -0.00077 -0.00077 1.37240 D65 -0.79401 -0.00001 0.00000 -0.00074 -0.00074 -0.79475 D66 -1.25065 0.00005 0.00000 -0.00239 -0.00239 -1.25304 D67 3.10363 -0.00002 0.00000 -0.00258 -0.00258 3.10105 D68 0.96011 0.00001 0.00000 -0.00254 -0.00254 0.95757 D69 2.62348 0.00001 0.00000 0.00185 0.00185 2.62533 D70 0.55572 -0.00003 0.00000 0.00197 0.00197 0.55769 D71 -1.53292 0.00000 0.00000 0.00211 0.00211 -1.53081 D72 -1.53371 0.00005 0.00000 0.00193 0.00192 -1.53178 D73 2.68172 0.00001 0.00000 0.00204 0.00204 2.68376 D74 0.59308 0.00004 0.00000 0.00218 0.00218 0.59526 D75 0.66143 0.00003 0.00000 0.00208 0.00208 0.66350 D76 -1.40633 -0.00001 0.00000 0.00219 0.00219 -1.40414 D77 2.78822 0.00003 0.00000 0.00233 0.00233 2.79055 D78 3.12169 0.00001 0.00000 -0.00089 -0.00089 3.12081 D79 1.11375 0.00001 0.00000 -0.00103 -0.00103 1.11272 D80 -1.03823 -0.00000 0.00000 -0.00098 -0.00098 -1.03921 D81 -2.43391 0.00005 0.00000 0.00235 0.00235 -2.43156 D82 0.84419 0.00002 0.00000 -0.00450 -0.00450 0.83969 D83 -0.37683 0.00006 0.00000 0.00205 0.00205 -0.37479 D84 2.90127 0.00003 0.00000 -0.00481 -0.00481 2.89646 D85 1.71452 0.00001 0.00000 0.00182 0.00182 1.71634 D86 -1.29056 -0.00003 0.00000 -0.00504 -0.00504 -1.29560 D87 -0.21533 -0.00000 0.00000 -0.00323 -0.00323 -0.21856 D88 -2.34444 -0.00007 0.00000 -0.00346 -0.00346 -2.34790 D89 1.86481 0.00001 0.00000 -0.00313 -0.00313 1.86167 D90 1.03892 -0.00001 0.00000 0.00375 0.00375 1.04268 D91 -3.02760 0.00000 0.00000 0.00367 0.00367 -3.02393 D92 -0.78893 0.00000 0.00000 0.00360 0.00360 -0.78533 D93 1.80968 -0.00006 0.00000 0.00057 0.00057 1.81025 D94 -0.40423 -0.00006 0.00000 0.00052 0.00052 -0.40371 D95 -2.65282 -0.00006 0.00000 0.00053 0.00053 -2.65229 D96 -3.13917 0.00005 0.00000 0.00187 0.00187 -3.13730 D97 1.24137 0.00002 0.00000 0.00195 0.00195 1.24332 D98 -0.95589 0.00003 0.00000 0.00195 0.00195 -0.95394 Item Value Threshold Converged? Maximum Force 0.000301 0.002500 YES RMS Force 0.000060 0.001667 YES Maximum Displacement 0.015039 0.010000 NO RMS Displacement 0.003248 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.361431 0.000000 3 C 6.938205 4.385933 0.000000 4 C 2.670111 2.121789 5.884204 0.000000 5 C 2.307355 3.518743 7.132606 1.411058 0.000000 6 C 2.224424 2.203632 5.141215 1.397799 2.383405 7 C 6.472892 4.060402 1.522192 5.590892 6.885370 8 C 5.939691 4.682137 2.574076 5.731588 6.865020 9 C 4.406059 3.758044 3.209622 4.383527 5.417801 10 C 4.417345 2.553435 3.359808 3.641523 4.887048 11 N 3.538312 4.285607 8.092094 2.418810 1.351552 12 N 1.338022 4.436443 7.582347 2.377824 1.347931 13 N 1.338868 3.524456 5.750833 2.445276 2.816349 14 N 4.030933 1.312431 5.499459 1.382057 2.557927 15 N 3.564475 1.384950 4.051895 2.206105 3.523466 16 O 6.475199 5.416381 3.766940 6.452496 7.564543 17 O 4.005180 4.642509 4.545592 4.767132 5.546555 18 O 9.761672 5.989734 3.848741 7.846663 9.114395 19 O 8.180334 5.177316 3.109275 6.541095 7.624855 20 O 9.843445 6.930920 3.233996 8.511519 9.702777 21 O 5.695974 2.781212 2.438563 4.470263 5.830361 22 O 7.789990 4.493082 1.442669 6.283111 7.596837 23 P 8.894516 5.633583 2.627269 7.305915 8.533170 24 H 1.087387 5.395473 7.617780 3.757223 3.270311 25 H 5.420107 1.079699 4.049428 3.176972 4.552323 26 H 7.662306 5.453796 1.096366 6.844410 8.037583 27 H 6.217908 3.964588 1.094890 5.199239 6.358686 28 H 7.431347 4.795439 2.138178 6.481794 7.813928 29 H 6.425923 5.497059 2.685668 6.417728 7.469099 30 H 4.247656 3.683835 2.970855 4.148932 5.115700 31 H 4.608551 3.112444 4.251045 4.052415 5.217686 32 H 3.837760 5.267916 9.006034 3.318149 2.039073 33 H 4.350847 4.097979 8.069108 2.628217 2.049259 34 H 7.430724 6.147367 3.907607 7.328050 8.477664 35 H 3.033362 4.363384 5.064913 4.085701 4.708233 36 H 9.304227 5.325835 3.950975 7.230732 8.507124 37 H 8.774965 6.038448 3.801378 7.249853 8.243767 6 7 8 9 10 6 C 0.000000 7 C 4.647692 0.000000 8 C 4.529177 1.544641 0.000000 9 C 3.101140 2.385172 1.535092 0.000000 10 C 2.548823 2.345017 2.374478 1.548405 0.000000 11 N 3.646457 7.962408 8.084091 6.680012 6.055375 12 N 2.681331 7.248733 6.936265 5.412100 5.185856 13 N 1.345898 5.174249 4.640674 3.111641 3.109660 14 N 2.294538 5.307951 5.817454 4.711448 3.668700 15 N 1.378858 3.468192 3.669468 2.520591 1.468823 16 O 5.185266 2.444342 1.415328 2.386274 2.911345 17 O 3.374430 3.645456 2.439114 1.391219 2.486443 18 O 7.704453 4.816330 6.265331 6.804349 6.323872 19 O 6.420632 4.483047 5.583303 5.745277 5.617853 20 O 8.062062 4.558021 5.606594 6.404388 6.529929 21 O 3.655536 1.441994 2.379967 2.378885 1.414651 22 O 5.794608 2.396914 3.805148 4.386584 4.097666 23 P 6.984858 3.912020 5.180699 5.745528 5.588373 24 H 3.212351 7.115618 6.377931 4.880407 5.133548 25 H 3.227008 3.780656 4.724083 4.127351 2.825357 26 H 6.026283 2.159971 2.813451 3.742618 4.210841 27 H 4.531463 2.175442 2.873662 3.005604 3.264448 28 H 5.567245 1.096089 2.186410 3.305214 3.122502 29 H 5.222486 2.213557 1.099129 2.191645 3.346124 30 H 3.013856 2.700519 2.144705 1.104160 2.152982 31 H 2.950905 2.994350 2.841243 2.178401 1.096654 32 H 4.421636 8.866336 8.891953 7.442203 6.908075 33 H 4.001360 7.991123 8.300073 6.986967 6.193726 34 H 6.095173 2.698327 1.949160 3.234979 3.730098 35 H 2.713527 4.271632 3.266434 1.911247 2.661328 36 H 7.192481 4.737274 6.236007 6.616869 5.939152 37 H 7.149766 5.259350 6.249330 6.433736 6.452879 11 12 13 14 15 11 N 0.000000 12 N 2.323059 0.000000 13 N 4.166927 2.411066 0.000000 14 N 3.070178 3.718500 3.589905 0.000000 15 N 4.624450 4.038447 2.456616 2.261282 0.000000 16 O 8.822618 7.554538 5.172544 6.576687 4.357626 17 O 6.885041 5.218205 2.828820 5.408669 3.271020 18 O 9.633174 9.994931 8.727828 6.855952 6.524793 19 O 8.156311 8.379933 7.305509 5.825633 5.543866 20 O 10.420899 10.307523 8.775430 7.868599 7.003955 21 O 6.856699 6.332437 4.424927 4.076790 2.329928 22 O 8.394087 8.259084 6.640378 5.587917 4.583252 23 P 9.189470 9.252941 7.847068 6.544445 5.886302 24 H 4.379446 2.057495 2.059998 5.117375 4.484295 25 H 5.201051 5.513052 4.506661 2.131799 2.143377 26 H 9.026732 8.387471 6.483046 6.544078 5.018867 27 H 7.290957 6.794069 5.131379 4.916759 3.626489 28 H 8.867639 8.211846 6.112388 6.090511 4.321453 29 H 8.685781 7.455614 5.203463 6.566711 4.493551 30 H 6.318890 5.144850 3.085739 4.494648 2.594706 31 H 6.398369 5.429984 3.337665 4.148890 2.097971 32 H 1.008612 2.507113 4.714541 4.071139 5.512230 33 H 1.008245 3.236157 4.772770 2.793450 4.730387 34 H 9.716666 8.502048 6.126072 7.358758 5.187559 35 H 6.057400 4.275412 1.918830 4.919449 2.992480 36 H 8.969710 9.461061 8.301242 6.149356 6.008636 37 H 8.729301 8.956087 7.963322 6.600171 6.366503 16 17 18 19 20 16 O 0.000000 17 O 2.697934 0.000000 18 O 7.176137 8.192763 0.000000 19 O 6.840492 7.074222 2.586435 0.000000 20 O 6.642371 7.695130 2.585950 2.606377 0.000000 21 O 3.030186 3.603354 5.039244 4.730401 5.415936 22 O 4.802175 5.764507 2.470196 2.495739 2.655652 23 P 6.257745 7.112465 1.606413 1.626015 1.473694 24 H 6.818988 4.199652 10.649250 9.002692 10.549992 25 H 5.433334 5.186842 5.132527 4.717528 6.344580 26 H 3.941256 4.944514 4.180093 3.466722 2.853839 27 H 4.228550 4.320579 4.247584 2.813851 3.655388 28 H 2.548755 4.423622 4.737691 4.962270 4.574696 29 H 2.086270 2.883555 6.470173 5.589419 5.362076 30 H 3.317301 2.076186 6.522102 5.087773 5.990798 31 H 2.831963 2.612215 7.091717 6.628207 7.400721 32 H 9.601084 7.513908 10.614018 9.063849 11.343720 33 H 9.056982 7.353391 9.218133 7.898815 10.230316 34 H 0.969636 3.608285 7.120254 7.010910 6.445523 35 H 3.611969 0.985751 8.564753 7.294791 8.214456 36 H 7.112746 7.999868 0.971659 2.785392 3.416713 37 H 7.543821 7.718089 3.109871 0.971558 2.637031 21 22 23 24 25 21 O 0.000000 22 O 2.862938 0.000000 23 P 4.430326 1.609772 0.000000 24 H 6.469484 8.585182 9.694402 0.000000 25 H 2.500724 3.848637 4.983251 6.437498 0.000000 26 H 3.384240 2.078934 2.791746 8.244951 5.145648 27 H 2.686145 2.075098 2.945499 6.908861 3.830898 28 H 2.052666 2.569117 4.049464 8.065772 4.341218 29 H 3.313365 4.060200 5.199300 6.765316 5.559481 30 H 2.773230 4.188691 5.340226 4.761825 4.115034 31 H 2.070592 4.919189 6.475644 5.244545 3.370690 32 H 7.785912 9.360540 10.139670 4.487571 6.200131 33 H 6.820285 8.196574 8.929574 5.269368 4.872889 34 H 3.555054 4.853550 6.228407 7.767724 6.036346 35 H 3.964179 6.211564 7.522274 3.226758 5.082626 36 H 4.678697 2.539341 2.172850 10.240892 4.408048 37 H 5.622089 3.316050 2.158718 9.552887 5.640616 26 27 28 29 30 26 H 0.000000 27 H 1.787517 0.000000 28 H 2.509778 3.060672 0.000000 29 H 2.517783 2.926959 2.780637 0.000000 30 H 3.491173 2.418518 3.761351 2.410003 0.000000 31 H 5.040075 4.299914 3.501186 3.892921 3.044693 32 H 9.911653 8.176603 9.788831 9.460897 7.076996 33 H 9.051848 7.313189 8.839327 8.948267 6.634982 34 H 3.877855 4.557648 2.457154 2.303936 4.051676 35 H 5.574830 4.669503 5.129197 3.729981 2.294931 36 H 4.511062 4.269739 4.711241 6.590180 6.376137 37 H 3.940923 3.459836 5.736298 6.113519 5.692231 31 32 33 34 35 31 H 0.000000 32 H 7.202520 0.000000 33 H 6.556664 1.745538 0.000000 34 H 3.676234 10.516424 9.912746 0.000000 35 H 2.791450 6.628485 6.599199 4.548697 0.000000 36 H 6.665531 9.960569 8.498249 7.154279 8.295865 37 H 7.487531 9.594822 8.493527 7.676776 7.937459 36 37 36 H 0.000000 37 H 3.479813 0.000000 Framework group C1[X(C10H14N5O7P)] Deg. of freedom 105 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.526918 0.410633 -1.041795 2 6 0 1.199503 -1.158649 1.300799 3 6 0 -2.381138 0.671157 -0.450552 4 6 0 3.085031 -1.355496 0.347896 5 6 0 4.330988 -1.728499 -0.199409 6 6 0 2.679570 -0.038579 0.113010 7 6 0 -1.645895 1.620688 0.484795 8 6 0 -0.874319 2.747194 -0.237403 9 6 0 0.497173 2.091367 -0.450495 10 6 0 0.644403 1.296197 0.869954 11 7 0 4.831847 -2.976677 -0.065682 12 7 0 5.040905 -0.815603 -0.891910 13 7 0 3.364073 0.888886 -0.581759 14 7 0 2.145746 -2.043853 1.092201 15 7 0 1.450124 0.076485 0.726585 16 8 0 -0.693480 3.868526 0.607030 17 8 0 1.504175 3.016704 -0.705814 18 8 0 -4.707973 -2.071442 0.919412 19 8 0 -3.213026 -2.233346 -1.185004 20 8 0 -5.261584 -0.622335 -1.149584 21 8 0 -0.659388 0.909680 1.259791 22 8 0 -3.104820 -0.277045 0.360923 23 15 0 -4.186575 -1.234785 -0.348939 24 1 0 5.134995 1.109988 -1.610614 25 1 0 0.284960 -1.329771 1.848594 26 1 0 -3.091459 1.229391 -1.071710 27 1 0 -1.684292 0.127360 -1.096673 28 1 0 -2.370951 2.040745 1.191376 29 1 0 -1.338001 3.032187 -1.192317 30 1 0 0.391931 1.355935 -1.267339 31 1 0 1.100136 1.934002 1.636872 32 1 0 5.768131 -3.162196 -0.391648 33 1 0 4.367045 -3.642426 0.532061 34 1 0 -1.551321 4.307555 0.714527 35 1 0 2.332172 2.491117 -0.805238 36 1 0 -3.981809 -2.376577 1.488358 37 1 0 -3.676433 -2.562211 -1.973056 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3654430 0.1326896 0.1062897 377 basis functions, 724 primitive gaussians, 377 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2221.0513679338 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -1531.23462707 A.U. after 8 cycles Convg = 0.8669D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000280445 RMS 0.000064637 Step number 27 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.53D+00 RLast= 3.33D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00113 0.00165 0.00288 0.00317 0.00494 Eigenvalues --- 0.00555 0.01307 0.01814 0.02123 0.02153 Eigenvalues --- 0.02231 0.02322 0.02367 0.02466 0.02721 Eigenvalues --- 0.02877 0.03001 0.03398 0.04140 0.04255 Eigenvalues --- 0.04536 0.04947 0.05081 0.05329 0.05357 Eigenvalues --- 0.05390 0.05515 0.05612 0.05728 0.05931 Eigenvalues --- 0.06024 0.06158 0.06432 0.07270 0.07989 Eigenvalues --- 0.09527 0.10451 0.11612 0.13386 0.13856 Eigenvalues --- 0.14185 0.14405 0.14938 0.15969 0.15994 Eigenvalues --- 0.16000 0.16006 0.16009 0.16103 0.16203 Eigenvalues --- 0.16957 0.17452 0.18703 0.19684 0.21416 Eigenvalues --- 0.21639 0.22019 0.22236 0.23607 0.23929 Eigenvalues --- 0.24542 0.25003 0.25041 0.25322 0.26067 Eigenvalues --- 0.26322 0.27800 0.28093 0.29633 0.33941 Eigenvalues --- 0.34054 0.34092 0.34198 0.34251 0.34297 Eigenvalues --- 0.36690 0.38511 0.39653 0.39932 0.41650 Eigenvalues --- 0.43247 0.44096 0.44325 0.44942 0.47373 Eigenvalues --- 0.49523 0.50400 0.51042 0.51170 0.51760 Eigenvalues --- 0.52255 0.53152 0.54407 0.55418 0.56884 Eigenvalues --- 0.61248 0.63087 0.64543 0.65808 0.70660 Eigenvalues --- 0.77249 0.89926 0.94219 0.99547 1.06845 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.473 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 2.04596 -1.04596 Cosine: 0.529 > 0.500 Length: 1.892 GDIIS step was calculated using 2 of the last 27 vectors. Iteration 1 RMS(Cart)= 0.00270044 RMS(Int)= 0.00003021 Iteration 2 RMS(Cart)= 0.00001630 RMS(Int)= 0.00002708 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002708 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52849 -0.00002 0.00004 0.00000 0.00004 2.52853 R2 2.53009 -0.00004 0.00000 -0.00003 -0.00003 2.53007 R3 2.05486 0.00011 -0.00008 0.00008 0.00000 2.05486 R4 2.48014 -0.00008 0.00013 -0.00005 0.00007 2.48021 R5 2.61718 0.00014 -0.00025 0.00012 -0.00013 2.61704 R6 2.04034 0.00007 -0.00007 0.00004 -0.00003 2.04031 R7 2.87653 0.00006 -0.00005 0.00009 0.00005 2.87657 R8 2.72625 0.00008 -0.00018 0.00000 -0.00018 2.72607 R9 2.07183 0.00001 -0.00000 0.00002 0.00001 2.07185 R10 2.06904 -0.00002 0.00003 -0.00002 0.00001 2.06905 R11 2.66651 -0.00000 -0.00005 -0.00001 -0.00006 2.66645 R12 2.64146 -0.00001 0.00022 -0.00002 0.00020 2.64166 R13 2.61171 0.00010 -0.00033 0.00004 -0.00029 2.61142 R14 2.55406 0.00026 0.00062 0.00024 0.00086 2.55492 R15 2.54722 -0.00006 -0.00010 -0.00005 -0.00016 2.54706 R16 2.54338 -0.00004 -0.00001 -0.00005 -0.00006 2.54332 R17 2.60566 0.00011 -0.00017 0.00001 -0.00015 2.60551 R18 2.91895 -0.00023 0.00026 -0.00051 -0.00025 2.91870 R19 2.72497 0.00011 -0.00004 0.00021 0.00017 2.72514 R20 2.07131 -0.00001 -0.00001 -0.00000 -0.00001 2.07130 R21 2.90090 0.00003 -0.00016 -0.00006 -0.00021 2.90069 R22 2.67458 0.00020 0.00000 0.00031 0.00031 2.67490 R23 2.07705 -0.00001 -0.00005 -0.00003 -0.00008 2.07697 R24 2.92606 0.00009 -0.00013 0.00009 -0.00003 2.92603 R25 2.62902 -0.00012 -0.00031 -0.00014 -0.00044 2.62858 R26 2.08656 0.00005 0.00015 0.00016 0.00032 2.08688 R27 2.77567 -0.00007 0.00003 -0.00021 -0.00018 2.77549 R28 2.67330 -0.00001 0.00015 0.00012 0.00027 2.67357 R29 2.07238 0.00002 -0.00006 0.00004 -0.00002 2.07235 R30 1.90600 0.00018 0.00008 0.00012 0.00020 1.90620 R31 1.90531 0.00019 0.00008 0.00012 0.00020 1.90551 R32 1.83235 0.00001 -0.00003 0.00001 -0.00002 1.83232 R33 1.86280 0.00004 -0.00002 0.00011 0.00009 1.86289 R34 3.03568 -0.00024 -0.00014 -0.00028 -0.00042 3.03526 R35 1.83617 0.00023 -0.00035 0.00008 -0.00028 1.83589 R36 3.07272 -0.00025 -0.00022 -0.00030 -0.00052 3.07220 R37 1.83598 0.00028 -0.00036 0.00012 -0.00025 1.83573 R38 2.78488 0.00018 -0.00015 0.00006 -0.00008 2.78479 R39 3.04203 -0.00017 -0.00011 -0.00028 -0.00039 3.04163 A1 2.24274 -0.00001 -0.00010 -0.00010 -0.00021 2.24254 A2 2.01884 0.00000 0.00004 0.00006 0.00010 2.01894 A3 2.02160 0.00001 0.00006 0.00005 0.00011 2.02171 A4 1.98794 0.00002 -0.00004 -0.00001 -0.00004 1.98790 A5 2.19499 0.00002 -0.00016 0.00010 -0.00006 2.19493 A6 2.10016 -0.00005 0.00021 -0.00010 0.00011 2.10027 A7 1.88247 -0.00005 0.00024 -0.00017 0.00007 1.88254 A8 1.92140 0.00001 -0.00015 0.00007 -0.00008 1.92132 A9 1.94445 0.00004 -0.00011 0.00011 -0.00000 1.94444 A10 1.90534 0.00001 0.00003 -0.00010 -0.00007 1.90526 A11 1.90155 0.00001 0.00005 0.00009 0.00015 1.90170 A12 1.90805 -0.00001 -0.00005 -0.00000 -0.00005 1.90800 A13 2.02640 -0.00004 -0.00004 -0.00011 -0.00015 2.02625 A14 2.31493 0.00004 0.00005 0.00015 0.00019 2.31512 A15 1.94186 0.00000 -0.00001 -0.00004 -0.00004 1.94181 A16 2.13290 -0.00002 -0.00002 -0.00006 -0.00008 2.13282 A17 2.07749 0.00003 0.00006 0.00007 0.00014 2.07763 A18 2.07272 -0.00001 -0.00006 -0.00002 -0.00008 2.07264 A19 2.19994 0.00001 -0.00009 0.00005 -0.00004 2.19989 A20 1.83639 0.00000 -0.00008 0.00005 -0.00002 1.83637 A21 2.24680 -0.00002 0.00018 -0.00011 0.00007 2.24687 A22 1.99205 0.00001 -0.00009 0.00011 0.00002 1.99208 A23 1.93170 0.00001 -0.00001 -0.00008 -0.00009 1.93160 A24 1.89195 -0.00006 0.00017 -0.00036 -0.00019 1.89175 A25 1.84330 0.00000 0.00008 -0.00008 -0.00000 1.84330 A26 1.93087 0.00005 -0.00033 0.00042 0.00009 1.93096 A27 1.87030 -0.00002 0.00020 -0.00001 0.00019 1.87049 A28 1.77176 0.00007 0.00022 0.00004 0.00025 1.77201 A29 1.94193 0.00001 -0.00017 0.00004 -0.00013 1.94180 A30 1.96554 -0.00003 -0.00000 0.00017 0.00016 1.96571 A31 1.88299 -0.00004 0.00005 -0.00028 -0.00023 1.88276 A32 1.94666 -0.00001 -0.00005 0.00017 0.00012 1.94678 A33 1.94639 0.00001 -0.00002 -0.00013 -0.00016 1.94623 A34 1.75786 -0.00005 -0.00012 -0.00046 -0.00059 1.75727 A35 1.96926 0.00005 -0.00011 0.00009 -0.00002 1.96924 A36 1.87768 -0.00002 -0.00004 -0.00024 -0.00029 1.87740 A37 2.01446 0.00002 0.00057 0.00044 0.00101 2.01546 A38 1.87328 0.00003 -0.00041 -0.00008 -0.00049 1.87279 A39 1.95652 -0.00003 0.00006 0.00016 0.00022 1.95675 A40 1.97726 0.00007 0.00044 0.00034 0.00079 1.97805 A41 1.86260 -0.00002 -0.00043 -0.00022 -0.00065 1.86195 A42 1.91475 0.00001 0.00032 -0.00002 0.00030 1.91506 A43 1.88134 -0.00001 -0.00008 -0.00015 -0.00023 1.88111 A44 1.89996 -0.00004 -0.00021 0.00005 -0.00017 1.89980 A45 1.92750 -0.00002 -0.00006 -0.00001 -0.00008 1.92743 A46 2.07361 -0.00001 -0.00175 -0.00008 -0.00205 2.07156 A47 2.09165 -0.00001 -0.00175 -0.00009 -0.00206 2.08959 A48 2.09219 -0.00000 -0.00194 -0.00007 -0.00224 2.08995 A49 2.06680 -0.00000 0.00005 0.00003 0.00008 2.06688 A50 1.95297 0.00001 0.00011 0.00006 0.00017 1.95314 A51 1.81282 0.00002 0.00003 0.00003 0.00007 1.81288 A52 1.84567 -0.00005 0.00011 -0.00005 0.00005 1.84572 A53 2.21535 -0.00003 -0.00019 0.00002 -0.00019 2.21515 A54 2.21660 0.00007 0.00071 0.00014 0.00084 2.21744 A55 1.88791 -0.00005 0.00020 -0.00021 -0.00001 1.88791 A56 1.84613 0.00002 -0.00017 0.00078 0.00061 1.84674 A57 1.96417 0.00004 -0.00011 0.00020 0.00009 1.96426 A58 1.91703 0.00002 0.00017 0.00014 0.00031 1.91734 A59 1.92590 -0.00001 0.00015 -0.00019 -0.00004 1.92586 A60 2.07155 0.00013 -0.00016 0.00028 0.00012 2.07167 A61 1.85507 0.00005 -0.00011 0.00016 0.00005 1.85512 A62 1.99176 -0.00002 0.00016 -0.00017 -0.00001 1.99175 A63 1.75159 -0.00001 -0.00007 0.00013 0.00005 1.75164 A64 1.99613 -0.00000 -0.00009 0.00007 -0.00002 1.99611 A65 1.76172 -0.00003 0.00020 -0.00016 0.00005 1.76176 A66 2.07432 0.00002 -0.00009 -0.00001 -0.00009 2.07423 D1 0.00548 -0.00004 0.00075 -0.00011 0.00064 0.00612 D2 -3.13801 0.00004 0.00015 0.00016 0.00031 -3.13770 D3 0.00214 0.00004 -0.00030 0.00011 -0.00020 0.00194 D4 -3.13756 -0.00005 0.00029 -0.00016 0.00014 -3.13742 D5 0.01007 0.00004 -0.00097 0.00046 -0.00051 0.00956 D6 3.13602 -0.00000 0.00026 -0.00001 0.00025 3.13627 D7 -0.01449 -0.00005 0.00136 -0.00059 0.00077 -0.01372 D8 -3.04859 -0.00005 -0.00463 -0.00158 -0.00621 -3.05480 D9 -3.14138 -0.00001 0.00021 -0.00015 0.00006 -3.14132 D10 0.10770 -0.00001 -0.00578 -0.00114 -0.00692 0.10078 D11 -3.09114 0.00000 0.00021 -0.00085 -0.00063 -3.09178 D12 1.11562 -0.00002 0.00019 -0.00077 -0.00058 1.11504 D13 -0.93083 0.00003 -0.00015 -0.00050 -0.00064 -0.93147 D14 -1.01384 -0.00002 0.00030 -0.00103 -0.00073 -1.01457 D15 -3.09027 -0.00003 0.00028 -0.00095 -0.00067 -3.09094 D16 1.14647 0.00001 -0.00005 -0.00068 -0.00074 1.14573 D17 1.10594 0.00000 0.00006 -0.00092 -0.00085 1.10509 D18 -0.97048 -0.00002 0.00004 -0.00084 -0.00080 -0.97128 D19 -3.01693 0.00003 -0.00029 -0.00057 -0.00086 -3.01779 D20 2.94860 0.00007 -0.00219 0.00497 0.00278 2.95138 D21 0.86110 0.00008 -0.00217 0.00505 0.00288 0.86398 D22 -1.22150 0.00009 -0.00215 0.00506 0.00290 -1.21860 D23 -3.12273 0.00001 0.00164 -0.00011 0.00154 -3.12120 D24 0.00579 0.00002 -0.00010 0.00004 -0.00005 0.00574 D25 0.01620 0.00001 0.00269 -0.00003 0.00266 0.01886 D26 -3.13846 0.00001 0.00095 0.00012 0.00107 -3.13739 D27 0.00225 -0.00003 0.00057 -0.00004 0.00053 0.00279 D28 3.13282 -0.00002 0.00141 -0.00013 0.00129 3.13411 D29 -3.13724 -0.00002 -0.00025 -0.00010 -0.00035 -3.13759 D30 -0.00667 -0.00002 0.00059 -0.00018 0.00040 -0.00627 D31 -3.14085 -0.00001 -0.00080 -0.00023 -0.00103 3.14130 D32 -0.00182 -0.00001 0.00021 -0.00016 0.00005 -0.00177 D33 -3.03022 0.00006 0.01169 0.00059 0.01225 -3.01797 D34 -0.13061 -0.00006 -0.01521 -0.00057 -0.01576 -0.14636 D35 0.12441 0.00006 0.01342 0.00044 0.01383 0.13824 D36 3.02402 -0.00006 -0.01348 -0.00072 -0.01417 3.00985 D37 -0.00928 0.00001 -0.00049 0.00002 -0.00047 -0.00975 D38 3.11970 0.00002 -0.00216 0.00016 -0.00200 3.11770 D39 -0.00599 0.00000 -0.00038 -0.00003 -0.00042 -0.00640 D40 -3.13395 -0.00001 -0.00142 0.00008 -0.00135 -3.13530 D41 0.01197 0.00004 -0.00110 0.00043 -0.00066 0.01130 D42 3.04597 0.00003 0.00482 0.00142 0.00624 3.05221 D43 -3.14105 0.00004 -0.00023 0.00035 0.00012 -3.14093 D44 -0.10704 0.00004 0.00569 0.00133 0.00702 -0.10002 D45 -1.56869 -0.00001 -0.00183 0.00047 -0.00136 -1.57005 D46 2.71506 -0.00000 -0.00193 0.00076 -0.00117 2.71388 D47 0.51499 0.00000 -0.00176 0.00077 -0.00099 0.51401 D48 0.55716 0.00002 -0.00185 0.00039 -0.00146 0.55570 D49 -1.44227 0.00002 -0.00195 0.00067 -0.00128 -1.44355 D50 2.64085 0.00003 -0.00178 0.00069 -0.00109 2.63975 D51 2.57528 0.00002 -0.00174 0.00055 -0.00119 2.57409 D52 0.57585 0.00002 -0.00183 0.00083 -0.00101 0.57484 D53 -1.62422 0.00003 -0.00167 0.00085 -0.00082 -1.62504 D54 1.94849 0.00002 0.00325 0.00070 0.00396 1.95244 D55 -0.21583 -0.00000 0.00333 0.00066 0.00399 -0.21185 D56 -2.27499 -0.00006 0.00357 0.00021 0.00379 -2.27121 D57 -0.65613 -0.00002 -0.00016 -0.00111 -0.00127 -0.65740 D58 -2.81371 -0.00004 -0.00071 -0.00138 -0.00209 -2.81580 D59 1.30232 -0.00001 -0.00068 -0.00147 -0.00215 1.30017 D60 1.38667 0.00001 -0.00024 -0.00115 -0.00139 1.38528 D61 -0.77091 -0.00001 -0.00078 -0.00143 -0.00221 -0.77312 D62 -2.93806 0.00002 -0.00075 -0.00152 -0.00227 -2.94034 D63 -2.75321 -0.00001 -0.00026 -0.00140 -0.00166 -2.75487 D64 1.37240 -0.00003 -0.00081 -0.00168 -0.00248 1.36992 D65 -0.79475 -0.00001 -0.00078 -0.00177 -0.00254 -0.79730 D66 -1.25304 0.00005 -0.00250 0.00074 -0.00177 -1.25481 D67 3.10105 -0.00002 -0.00270 0.00082 -0.00187 3.09918 D68 0.95757 0.00002 -0.00266 0.00088 -0.00177 0.95580 D69 2.62533 -0.00001 0.00194 0.00131 0.00324 2.62858 D70 0.55769 -0.00003 0.00206 0.00144 0.00349 0.56118 D71 -1.53081 -0.00000 0.00221 0.00159 0.00380 -1.52701 D72 -1.53178 0.00003 0.00201 0.00133 0.00334 -1.52844 D73 2.68376 0.00001 0.00213 0.00146 0.00359 2.68735 D74 0.59526 0.00004 0.00228 0.00161 0.00389 0.59916 D75 0.66350 0.00002 0.00217 0.00180 0.00397 0.66747 D76 -1.40414 0.00001 0.00229 0.00193 0.00422 -1.39992 D77 2.79055 0.00003 0.00244 0.00208 0.00452 2.79507 D78 3.12081 0.00003 -0.00093 -0.00123 -0.00216 3.11865 D79 1.11272 0.00004 -0.00108 -0.00099 -0.00207 1.11065 D80 -1.03921 0.00001 -0.00102 -0.00136 -0.00239 -1.04159 D81 -2.43156 0.00003 0.00246 0.00087 0.00333 -2.42822 D82 0.83969 0.00004 -0.00471 -0.00031 -0.00502 0.83467 D83 -0.37479 0.00005 0.00214 0.00071 0.00285 -0.37194 D84 2.89646 0.00005 -0.00503 -0.00048 -0.00551 2.89095 D85 1.71634 -0.00000 0.00190 0.00063 0.00253 1.71887 D86 -1.29560 0.00000 -0.00527 -0.00055 -0.00582 -1.30143 D87 -0.21856 -0.00000 -0.00338 -0.00138 -0.00475 -0.22331 D88 -2.34790 -0.00007 -0.00362 -0.00158 -0.00519 -2.35309 D89 1.86167 -0.00001 -0.00328 -0.00153 -0.00481 1.85686 D90 1.04268 -0.00002 0.00393 -0.00108 0.00284 1.04552 D91 -3.02393 -0.00000 0.00383 -0.00099 0.00285 -3.02109 D92 -0.78533 -0.00000 0.00377 -0.00101 0.00276 -0.78257 D93 1.81025 -0.00006 0.00060 -0.00230 -0.00170 1.80854 D94 -0.40371 -0.00006 0.00054 -0.00226 -0.00172 -0.40543 D95 -2.65229 -0.00006 0.00056 -0.00218 -0.00162 -2.65390 D96 -3.13730 0.00005 0.00195 0.00052 0.00248 -3.13482 D97 1.24332 0.00001 0.00204 0.00036 0.00240 1.24572 D98 -0.95394 0.00002 0.00204 0.00040 0.00245 -0.95149 Item Value Threshold Converged? Maximum Force 0.000280 0.002500 YES RMS Force 0.000065 0.001667 YES Maximum Displacement 0.013513 0.010000 NO RMS Displacement 0.002700 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.361454 0.000000 3 C 6.941599 4.390628 0.000000 4 C 2.670291 2.121750 5.887385 0.000000 5 C 2.307358 3.518706 7.135293 1.411025 0.000000 6 C 2.224515 2.203552 5.145308 1.397905 2.383358 7 C 6.473558 4.061388 1.522216 5.591190 6.885384 8 C 5.939378 4.681904 2.574002 5.730834 6.863985 9 C 4.405920 3.757483 3.210621 4.382577 5.416631 10 C 4.417981 2.553165 3.361972 3.641895 4.887415 11 N 3.538681 4.285940 8.093963 2.419124 1.352006 12 N 1.338041 4.436348 7.585274 2.377821 1.347848 13 N 1.338854 3.524355 5.754835 2.445316 2.816192 14 N 4.030942 1.312470 5.502808 1.381902 2.557865 15 N 3.564487 1.384879 4.057837 2.206108 3.523368 16 O 6.473642 5.414666 3.766715 6.450846 7.562769 17 O 4.003856 4.641708 4.545804 4.765831 5.544867 18 O 9.765496 5.995169 3.848401 7.850695 9.118198 19 O 8.182340 5.179238 3.110533 6.541316 7.624690 20 O 9.844054 6.934000 3.232738 8.511922 9.702283 21 O 5.695687 2.780074 2.438578 4.469181 5.829200 22 O 7.792846 4.497533 1.442576 6.285900 7.599186 23 P 8.896653 5.637293 2.627100 7.307606 8.534315 24 H 1.087387 5.395494 7.621113 3.757403 3.270328 25 H 5.420130 1.079684 4.054842 3.176891 4.552255 26 H 7.666408 5.458655 1.096373 6.848124 8.040931 27 H 6.222847 3.971615 1.094895 5.204239 6.362935 28 H 7.431158 4.795383 2.138052 6.481384 7.813338 29 H 6.426004 5.497774 2.685476 6.417456 7.468375 30 H 4.249102 3.682917 2.970689 4.147763 5.114486 31 H 4.611936 3.112979 4.251140 4.055698 5.221423 32 H 3.836896 5.267101 9.009827 3.317280 2.038363 33 H 4.349926 4.097742 8.074048 2.627556 2.048566 34 H 7.429200 6.146868 3.907507 7.327112 8.476392 35 H 3.031939 4.362153 5.066355 4.084109 4.706358 36 H 9.309130 5.331744 3.950280 7.236145 8.512747 37 H 8.776633 6.039704 3.803229 7.249085 8.242402 6 7 8 9 10 6 C 0.000000 7 C 4.648577 0.000000 8 C 4.528947 1.544507 0.000000 9 C 3.100886 2.385224 1.534980 0.000000 10 C 2.549197 2.345174 2.373801 1.548387 0.000000 11 N 3.646844 7.962195 8.082910 6.678691 6.056124 12 N 2.681292 7.248977 6.935510 5.411361 5.186339 13 N 1.345867 5.175306 4.640778 3.112033 3.110241 14 N 2.294464 5.308224 5.816650 4.710321 3.668717 15 N 1.378778 3.470127 3.670066 2.521150 1.468727 16 O 5.183534 2.444254 1.415494 2.386115 2.909563 17 O 3.373346 3.645585 2.438811 1.390984 2.487019 18 O 7.708694 4.815958 6.264872 6.804575 6.325336 19 O 6.422727 4.482730 5.583615 5.745083 5.617914 20 O 8.063762 4.558647 5.606877 6.403848 6.530677 21 O 3.655027 1.442083 2.379926 2.378411 1.414795 22 O 5.798070 2.396917 3.805021 4.386985 4.099222 23 P 6.987622 3.912146 5.180797 5.745462 5.589323 24 H 3.212447 7.116371 6.377808 4.880596 5.134234 25 H 3.226937 3.782062 4.724223 4.127073 2.824836 26 H 6.030842 2.159940 2.813660 3.744133 4.212795 27 H 4.537631 2.175465 2.873236 3.006848 3.268124 28 H 5.567097 1.096083 2.186356 3.304966 3.121480 29 H 5.222964 2.213521 1.099086 2.191601 3.345865 30 H 3.014599 2.699251 2.144514 1.104328 2.152714 31 H 2.953419 2.992303 2.838674 2.178599 1.096642 32 H 4.420678 8.866337 8.890834 7.440889 6.907434 33 H 4.000621 7.991855 8.299505 6.985999 6.193312 34 H 6.094038 2.699060 1.949293 3.234796 3.729080 35 H 2.712063 4.271991 3.266460 1.911498 2.661669 36 H 7.197352 4.735160 6.234144 6.616536 5.939798 37 H 7.151511 5.259974 6.250818 6.434180 6.453248 11 12 13 14 15 11 N 0.000000 12 N 2.323324 0.000000 13 N 4.167197 2.410953 0.000000 14 N 3.070439 3.718375 3.589777 0.000000 15 N 4.624771 4.038333 2.456557 2.261226 0.000000 16 O 8.821244 7.552853 5.170988 6.574969 4.355908 17 O 6.883541 5.216623 2.827855 5.407424 3.270583 18 O 9.636356 9.998693 8.731766 6.860618 6.530200 19 O 8.154073 8.380779 7.308245 5.825587 5.547753 20 O 10.418895 10.307293 8.777054 7.869694 7.008010 21 O 6.855544 6.331623 4.424894 4.075380 2.329771 22 O 8.395714 8.261573 6.643666 5.591073 4.588347 23 P 9.189336 9.254428 7.849845 6.546541 5.890933 24 H 4.379782 2.057576 2.060054 5.117385 4.484316 25 H 5.201305 5.512938 4.506587 2.131788 2.143367 26 H 9.029206 8.391143 6.487670 6.547858 5.024947 27 H 7.294022 6.798501 5.137163 4.922033 3.635065 28 H 8.867087 8.211384 6.112384 6.090107 4.321840 29 H 8.684594 7.455176 5.204199 6.566532 4.495315 30 H 6.316698 5.144875 3.088251 4.492738 2.596445 31 H 6.403027 5.433718 3.340281 4.151124 2.097759 32 H 1.008715 2.506309 4.713468 4.070417 5.511230 33 H 1.008352 3.235185 4.771772 2.793324 4.729792 34 H 9.715835 8.500570 6.124687 7.358085 5.186858 35 H 6.055798 4.273736 1.917547 4.917851 2.991553 36 H 8.975315 9.466428 8.305697 6.155414 6.013901 37 H 8.725198 8.956099 7.966037 6.598953 6.370290 16 17 18 19 20 16 O 0.000000 17 O 2.698486 0.000000 18 O 7.175461 8.192743 0.000000 19 O 6.840654 7.073352 2.586086 0.000000 20 O 6.643579 7.693658 2.585716 2.606086 0.000000 21 O 3.030887 3.604038 5.038654 4.727078 5.415351 22 O 4.802005 5.764594 2.469921 2.495413 2.655359 23 P 6.258058 7.111804 1.606191 1.625740 1.473650 24 H 6.817572 4.198527 10.652936 9.005130 10.550605 25 H 5.431801 5.186385 5.139043 4.720261 6.349295 26 H 3.940767 4.944846 4.179486 3.470867 2.853532 27 H 4.228334 4.320685 4.247707 2.814343 3.651419 28 H 2.548360 4.423677 4.737265 4.962465 4.577376 29 H 2.086272 2.882245 6.469884 5.591097 5.362398 30 H 3.317432 2.076265 6.520683 5.086196 5.988181 31 H 2.827331 2.614577 7.091453 6.627295 7.399897 32 H 9.598375 7.511579 10.619671 9.066173 11.345175 33 H 9.054622 7.351398 9.225515 7.902370 10.233635 34 H 0.969623 3.608091 7.120355 7.012118 6.447927 35 H 3.611773 0.985798 8.565668 7.294809 8.213770 36 H 7.109890 7.999518 0.971512 2.786332 3.416287 37 H 7.545351 7.717697 3.108879 0.971428 2.637286 21 22 23 24 25 21 O 0.000000 22 O 2.862598 0.000000 23 P 4.429129 1.609564 0.000000 24 H 6.469427 8.587972 9.696596 0.000000 25 H 2.499660 3.854209 4.988243 6.437523 0.000000 26 H 3.384266 2.078806 2.792730 8.249048 5.151039 27 H 2.686457 2.075126 2.944150 6.913566 3.838546 28 H 2.052880 2.569270 4.050488 8.065660 4.341484 29 H 3.313154 4.060175 5.199815 6.765535 5.560754 30 H 2.770263 4.187391 5.338362 4.764049 4.114224 31 H 2.070653 4.918885 6.475029 5.247762 3.369728 32 H 7.784028 9.363966 10.142671 4.486793 6.199312 33 H 6.818806 8.201350 8.934173 5.268411 4.872744 34 H 3.556908 4.854118 6.229718 7.766059 6.036286 35 H 3.964326 6.212470 7.522465 3.225761 5.081676 36 H 4.676610 2.538046 2.172599 10.245579 4.414553 37 H 5.619174 3.316065 2.158590 9.555204 5.642734 26 27 28 29 30 26 H 0.000000 27 H 1.787495 0.000000 28 H 2.509283 3.060622 0.000000 29 H 2.518218 2.925788 2.780979 0.000000 30 H 3.492609 2.418331 3.760170 2.410601 0.000000 31 H 5.039387 4.302312 3.497075 3.890676 3.045246 32 H 9.916535 8.182395 9.787917 9.460719 7.076586 33 H 9.057797 7.320357 8.839115 8.948838 6.634611 34 H 3.876909 4.557227 2.458177 2.303329 4.051657 35 H 5.576731 4.671436 5.129094 3.729818 2.296377 36 H 4.509968 4.271125 4.707816 6.588811 6.374791 37 H 3.946430 3.460074 5.737771 6.116670 5.691276 31 32 33 34 35 31 H 0.000000 32 H 7.204340 0.000000 33 H 6.558110 1.744588 0.000000 34 H 3.671997 10.514327 9.911356 0.000000 35 H 2.794004 6.625940 6.596796 4.548109 0.000000 36 H 6.664259 9.968210 8.507553 7.151891 8.296701 37 H 7.487019 9.596104 8.495918 7.679489 7.937835 36 37 36 H 0.000000 37 H 3.480196 0.000000 Framework group C1[X(C10H14N5O7P)] Deg. of freedom 105 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.528017 0.411117 -1.041070 2 6 0 1.201434 -1.157727 1.303041 3 6 0 -2.383492 0.672598 -0.450764 4 6 0 3.085544 -1.355583 0.347633 5 6 0 4.330934 -1.728735 -0.200777 6 6 0 2.681063 -0.037921 0.114608 7 6 0 -1.645890 1.620353 0.484569 8 6 0 -0.873593 2.746289 -0.237462 9 6 0 0.497405 2.089820 -0.450943 10 6 0 0.644494 1.296100 0.870372 11 7 0 4.830239 -2.978379 -0.070379 12 7 0 5.041233 -0.815614 -0.892427 13 7 0 3.365802 0.889630 -0.579754 14 7 0 2.146598 -2.043645 1.092350 15 7 0 1.452835 0.077853 0.730302 16 8 0 -0.691681 3.867298 0.607446 17 8 0 1.504173 3.014352 -0.708813 18 8 0 -4.711802 -2.068055 0.919632 19 8 0 -3.213462 -2.234718 -1.181569 20 8 0 -5.260962 -0.622698 -1.152878 21 8 0 -0.659449 0.907191 1.257834 22 8 0 -3.106901 -0.275772 0.360593 23 15 0 -4.187749 -1.234231 -0.349209 24 1 0 5.136267 1.110612 -1.609533 25 1 0 0.287552 -1.328530 1.852008 26 1 0 -3.094227 1.232310 -1.070129 27 1 0 -1.688164 0.128992 -1.098689 28 1 0 -2.369738 2.040733 1.192187 29 1 0 -1.337210 3.032153 -1.192098 30 1 0 0.390764 1.352999 -1.266580 31 1 0 1.097237 1.935451 1.637756 32 1 0 5.770387 -3.159799 -0.387735 33 1 0 4.370822 -3.639515 0.536752 34 1 0 -1.548827 4.307896 0.713951 35 1 0 2.332642 2.489072 -0.806367 36 1 0 -3.987149 -2.370364 1.491754 37 1 0 -3.675906 -2.566118 -1.968964 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3655780 0.1326254 0.1062666 377 basis functions, 724 primitive gaussians, 377 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2220.9881958684 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -1531.23463148 A.U. after 9 cycles Convg = 0.2674D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000396908 RMS 0.000064080 Step number 28 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.43D+00 RLast= 3.91D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00134 0.00168 0.00285 0.00309 0.00463 Eigenvalues --- 0.00527 0.01310 0.01810 0.02124 0.02138 Eigenvalues --- 0.02231 0.02302 0.02370 0.02424 0.02758 Eigenvalues --- 0.02899 0.03035 0.03397 0.04139 0.04254 Eigenvalues --- 0.04502 0.04961 0.05077 0.05316 0.05367 Eigenvalues --- 0.05390 0.05505 0.05618 0.05731 0.05932 Eigenvalues --- 0.06073 0.06149 0.06311 0.07284 0.07772 Eigenvalues --- 0.09408 0.10498 0.11606 0.13492 0.13858 Eigenvalues --- 0.14191 0.14401 0.14964 0.15942 0.15995 Eigenvalues --- 0.16000 0.16007 0.16010 0.16095 0.16273 Eigenvalues --- 0.16955 0.17479 0.18588 0.19856 0.21440 Eigenvalues --- 0.21768 0.22021 0.22272 0.23498 0.23922 Eigenvalues --- 0.24430 0.24999 0.25012 0.25265 0.25547 Eigenvalues --- 0.26079 0.27859 0.28086 0.29397 0.33984 Eigenvalues --- 0.34054 0.34119 0.34202 0.34257 0.34295 Eigenvalues --- 0.36554 0.38512 0.39574 0.39899 0.41273 Eigenvalues --- 0.43246 0.44094 0.44173 0.44798 0.47371 Eigenvalues --- 0.49817 0.50561 0.51073 0.51182 0.51813 Eigenvalues --- 0.52354 0.53178 0.54369 0.55430 0.57465 Eigenvalues --- 0.61248 0.63166 0.63277 0.65966 0.70614 Eigenvalues --- 0.77223 0.88643 0.94011 0.99499 1.06687 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.395 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.49395 -0.49395 Cosine: 0.625 > 0.500 Length: 1.599 GDIIS step was calculated using 2 of the last 28 vectors. Iteration 1 RMS(Cart)= 0.00335311 RMS(Int)= 0.00001099 Iteration 2 RMS(Cart)= 0.00000954 RMS(Int)= 0.00000919 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000919 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52853 -0.00003 0.00002 -0.00002 0.00000 2.52853 R2 2.53007 -0.00004 -0.00001 -0.00003 -0.00004 2.53003 R3 2.05486 0.00010 0.00000 0.00012 0.00012 2.05499 R4 2.48021 -0.00012 0.00004 -0.00014 -0.00010 2.48011 R5 2.61704 0.00018 -0.00007 0.00022 0.00015 2.61719 R6 2.04031 0.00007 -0.00001 0.00008 0.00007 2.04037 R7 2.87657 0.00003 0.00002 0.00011 0.00013 2.87670 R8 2.72607 0.00010 -0.00009 0.00005 -0.00003 2.72604 R9 2.07185 0.00001 0.00001 0.00001 0.00002 2.07187 R10 2.06905 -0.00001 0.00001 -0.00003 -0.00002 2.06903 R11 2.66645 -0.00001 -0.00003 -0.00000 -0.00003 2.66642 R12 2.64166 -0.00002 0.00010 -0.00004 0.00006 2.64172 R13 2.61142 0.00017 -0.00014 0.00018 0.00003 2.61145 R14 2.55492 0.00019 0.00042 0.00013 0.00055 2.55547 R15 2.54706 -0.00006 -0.00008 -0.00006 -0.00014 2.54693 R16 2.54332 -0.00005 -0.00003 -0.00004 -0.00007 2.54325 R17 2.60551 0.00016 -0.00008 0.00015 0.00008 2.60559 R18 2.91870 -0.00018 -0.00012 -0.00049 -0.00062 2.91808 R19 2.72514 0.00011 0.00008 0.00019 0.00028 2.72542 R20 2.07130 0.00000 -0.00001 0.00002 0.00001 2.07131 R21 2.90069 0.00007 -0.00010 0.00012 0.00001 2.90070 R22 2.67490 0.00015 0.00015 0.00030 0.00046 2.67535 R23 2.07697 0.00001 -0.00004 0.00000 -0.00004 2.07693 R24 2.92603 0.00005 -0.00002 0.00006 0.00004 2.92607 R25 2.62858 -0.00005 -0.00022 -0.00018 -0.00040 2.62818 R26 2.08688 -0.00001 0.00016 0.00004 0.00019 2.08707 R27 2.77549 -0.00005 -0.00009 -0.00020 -0.00029 2.77521 R28 2.67357 -0.00003 0.00013 0.00004 0.00017 2.67374 R29 2.07235 0.00004 -0.00001 0.00005 0.00004 2.07240 R30 1.90620 0.00018 0.00010 0.00013 0.00023 1.90642 R31 1.90551 0.00018 0.00010 0.00014 0.00024 1.90575 R32 1.83232 0.00002 -0.00001 0.00003 0.00002 1.83234 R33 1.86289 0.00001 0.00004 -0.00001 0.00003 1.86292 R34 3.03526 -0.00007 -0.00021 -0.00018 -0.00039 3.03487 R35 1.83589 0.00037 -0.00014 0.00024 0.00010 1.83599 R36 3.07220 -0.00010 -0.00026 -0.00020 -0.00046 3.07175 R37 1.83573 0.00040 -0.00012 0.00028 0.00016 1.83589 R38 2.78479 0.00025 -0.00004 0.00013 0.00009 2.78489 R39 3.04163 -0.00003 -0.00019 -0.00019 -0.00038 3.04125 A1 2.24254 0.00002 -0.00010 0.00001 -0.00009 2.24245 A2 2.01894 -0.00001 0.00005 -0.00001 0.00004 2.01897 A3 2.02171 -0.00001 0.00005 0.00001 0.00006 2.02177 A4 1.98790 0.00003 -0.00002 0.00006 0.00005 1.98794 A5 2.19493 0.00002 -0.00003 0.00012 0.00009 2.19502 A6 2.10027 -0.00005 0.00005 -0.00019 -0.00013 2.10013 A7 1.88254 -0.00007 0.00003 -0.00025 -0.00022 1.88232 A8 1.92132 0.00001 -0.00004 0.00007 0.00003 1.92134 A9 1.94444 0.00004 -0.00000 0.00024 0.00024 1.94468 A10 1.90526 0.00001 -0.00004 -0.00016 -0.00020 1.90507 A11 1.90170 0.00001 0.00007 0.00010 0.00018 1.90188 A12 1.90800 -0.00001 -0.00003 -0.00001 -0.00003 1.90797 A13 2.02625 -0.00001 -0.00007 -0.00006 -0.00013 2.02612 A14 2.31512 -0.00000 0.00010 0.00006 0.00015 2.31528 A15 1.94181 0.00002 -0.00002 0.00000 -0.00002 1.94179 A16 2.13282 -0.00000 -0.00004 -0.00003 -0.00006 2.13276 A17 2.07763 0.00002 0.00007 0.00005 0.00012 2.07775 A18 2.07264 -0.00001 -0.00004 -0.00002 -0.00006 2.07258 A19 2.19989 -0.00000 -0.00002 0.00005 0.00002 2.19992 A20 1.83637 -0.00001 -0.00001 0.00003 0.00003 1.83640 A21 2.24687 0.00001 0.00004 -0.00008 -0.00004 2.24682 A22 1.99208 0.00002 0.00001 0.00010 0.00011 1.99218 A23 1.93160 -0.00001 -0.00005 -0.00006 -0.00011 1.93150 A24 1.89175 -0.00004 -0.00010 -0.00041 -0.00051 1.89125 A25 1.84330 0.00002 -0.00000 0.00013 0.00013 1.84343 A26 1.93096 0.00002 0.00005 0.00034 0.00039 1.93135 A27 1.87049 -0.00001 0.00009 -0.00009 0.00000 1.87050 A28 1.77201 0.00002 0.00012 0.00009 0.00021 1.77222 A29 1.94180 0.00001 -0.00006 0.00008 0.00001 1.94181 A30 1.96571 -0.00001 0.00008 0.00004 0.00012 1.96583 A31 1.88276 -0.00001 -0.00011 -0.00009 -0.00021 1.88255 A32 1.94678 -0.00001 0.00006 0.00006 0.00013 1.94691 A33 1.94623 -0.00000 -0.00008 -0.00016 -0.00023 1.94600 A34 1.75727 -0.00003 -0.00029 -0.00015 -0.00044 1.75683 A35 1.96924 0.00004 -0.00001 0.00013 0.00013 1.96937 A36 1.87740 -0.00002 -0.00014 -0.00001 -0.00015 1.87724 A37 2.01546 -0.00001 0.00050 -0.00010 0.00040 2.01586 A38 1.87279 0.00003 -0.00024 0.00011 -0.00013 1.87266 A39 1.95675 -0.00001 0.00011 0.00000 0.00011 1.95686 A40 1.97805 0.00006 0.00039 0.00020 0.00059 1.97864 A41 1.86195 -0.00000 -0.00032 0.00001 -0.00031 1.86164 A42 1.91506 -0.00002 0.00015 -0.00021 -0.00006 1.91499 A43 1.88111 -0.00004 -0.00011 0.00003 -0.00008 1.88103 A44 1.89980 -0.00000 -0.00008 0.00004 -0.00004 1.89976 A45 1.92743 -0.00000 -0.00004 -0.00007 -0.00011 1.92732 A46 2.07156 -0.00001 -0.00101 0.00025 -0.00084 2.07072 A47 2.08959 -0.00001 -0.00102 0.00025 -0.00085 2.08874 A48 2.08995 -0.00000 -0.00111 0.00030 -0.00088 2.08908 A49 2.06688 -0.00002 0.00004 -0.00003 0.00002 2.06689 A50 1.95314 -0.00000 0.00008 -0.00002 0.00007 1.95321 A51 1.81288 0.00001 0.00003 -0.00000 0.00003 1.81291 A52 1.84572 -0.00005 0.00002 -0.00010 -0.00008 1.84564 A53 2.21515 -0.00002 -0.00009 0.00004 -0.00006 2.21509 A54 2.21744 0.00007 0.00041 0.00001 0.00042 2.21785 A55 1.88791 -0.00005 -0.00000 -0.00016 -0.00017 1.88774 A56 1.84674 -0.00002 0.00030 -0.00007 0.00023 1.84697 A57 1.96426 0.00005 0.00004 0.00021 0.00025 1.96451 A58 1.91734 0.00001 0.00015 0.00007 0.00022 1.91756 A59 1.92586 -0.00002 -0.00002 -0.00016 -0.00019 1.92567 A60 2.07167 0.00013 0.00006 0.00033 0.00039 2.07206 A61 1.85512 0.00006 0.00002 0.00020 0.00022 1.85534 A62 1.99175 -0.00002 -0.00000 -0.00019 -0.00020 1.99155 A63 1.75164 -0.00002 0.00003 0.00008 0.00011 1.75175 A64 1.99611 0.00001 -0.00001 0.00012 0.00011 1.99622 A65 1.76176 -0.00005 0.00002 -0.00023 -0.00021 1.76156 A66 2.07423 0.00002 -0.00005 0.00004 -0.00000 2.07422 D1 0.00612 -0.00005 0.00032 -0.00053 -0.00022 0.00590 D2 -3.13770 0.00005 0.00015 0.00046 0.00062 -3.13708 D3 0.00194 0.00004 -0.00010 0.00038 0.00029 0.00223 D4 -3.13742 -0.00005 0.00007 -0.00062 -0.00055 -3.13797 D5 0.00956 0.00003 -0.00025 0.00003 -0.00022 0.00934 D6 3.13627 -0.00001 0.00012 0.00011 0.00023 3.13650 D7 -0.01372 -0.00004 0.00038 -0.00002 0.00036 -0.01336 D8 -3.05480 -0.00000 -0.00307 0.00053 -0.00253 -3.05734 D9 -3.14132 -0.00001 0.00003 -0.00010 -0.00007 -3.14139 D10 0.10078 0.00002 -0.00342 0.00046 -0.00296 0.09782 D11 -3.09178 0.00001 -0.00031 0.00079 0.00047 -3.09130 D12 1.11504 -0.00002 -0.00029 0.00060 0.00031 1.11535 D13 -0.93147 0.00003 -0.00032 0.00098 0.00067 -0.93081 D14 -1.01457 -0.00001 -0.00036 0.00048 0.00012 -1.01445 D15 -3.09094 -0.00004 -0.00033 0.00029 -0.00004 -3.09099 D16 1.14573 0.00001 -0.00037 0.00068 0.00031 1.14604 D17 1.10509 0.00001 -0.00042 0.00067 0.00025 1.10534 D18 -0.97128 -0.00002 -0.00039 0.00048 0.00009 -0.97119 D19 -3.01779 0.00003 -0.00043 0.00087 0.00045 -3.01735 D20 2.95138 0.00006 0.00137 0.00509 0.00647 2.95785 D21 0.86398 0.00007 0.00142 0.00525 0.00668 0.87066 D22 -1.21860 0.00008 0.00143 0.00529 0.00673 -1.21187 D23 -3.12120 0.00001 0.00076 -0.00007 0.00068 -3.12051 D24 0.00574 0.00002 -0.00003 0.00014 0.00012 0.00586 D25 0.01886 0.00000 0.00131 -0.00040 0.00091 0.01977 D26 -3.13739 0.00001 0.00053 -0.00018 0.00035 -3.13705 D27 0.00279 -0.00003 0.00026 -0.00030 -0.00004 0.00275 D28 3.13411 -0.00002 0.00064 -0.00024 0.00039 3.13450 D29 -3.13759 -0.00002 -0.00017 -0.00004 -0.00022 -3.13781 D30 -0.00627 -0.00002 0.00020 0.00001 0.00021 -0.00605 D31 3.14130 0.00000 -0.00051 0.00029 -0.00022 3.14108 D32 -0.00177 -0.00001 0.00002 -0.00003 -0.00000 -0.00178 D33 -3.01797 0.00006 0.00605 -0.00136 0.00468 -3.01328 D34 -0.14636 -0.00003 -0.00778 0.00198 -0.00579 -0.15216 D35 0.13824 0.00005 0.00683 -0.00158 0.00525 0.14349 D36 3.00985 -0.00004 -0.00700 0.00176 -0.00523 3.00462 D37 -0.00975 0.00001 -0.00023 0.00022 -0.00001 -0.00976 D38 3.11770 0.00002 -0.00099 0.00043 -0.00056 3.11714 D39 -0.00640 0.00000 -0.00021 0.00006 -0.00015 -0.00655 D40 -3.13530 -0.00001 -0.00067 -0.00001 -0.00068 -3.13597 D41 0.01130 0.00003 -0.00033 0.00000 -0.00032 0.01098 D42 3.05221 -0.00001 0.00308 -0.00055 0.00254 3.05475 D43 -3.14093 0.00003 0.00006 0.00006 0.00012 -3.14081 D44 -0.10002 -0.00001 0.00347 -0.00049 0.00298 -0.09704 D45 -1.57005 0.00001 -0.00067 -0.00018 -0.00085 -1.57090 D46 2.71388 0.00000 -0.00058 -0.00015 -0.00073 2.71315 D47 0.51401 0.00001 -0.00049 -0.00004 -0.00052 0.51348 D48 0.55570 0.00002 -0.00072 -0.00011 -0.00083 0.55487 D49 -1.44355 0.00001 -0.00063 -0.00008 -0.00071 -1.44426 D50 2.63975 0.00001 -0.00054 0.00004 -0.00050 2.63925 D51 2.57409 0.00002 -0.00059 0.00002 -0.00056 2.57353 D52 0.57484 0.00002 -0.00050 0.00005 -0.00044 0.57440 D53 -1.62504 0.00002 -0.00041 0.00017 -0.00023 -1.62527 D54 1.95244 0.00001 0.00195 0.00052 0.00247 1.95492 D55 -0.21185 -0.00002 0.00197 0.00035 0.00232 -0.20953 D56 -2.27121 -0.00005 0.00187 -0.00006 0.00181 -2.26940 D57 -0.65740 -0.00001 -0.00063 -0.00011 -0.00073 -0.65813 D58 -2.81580 -0.00000 -0.00103 0.00004 -0.00099 -2.81680 D59 1.30017 0.00000 -0.00106 -0.00005 -0.00111 1.29906 D60 1.38528 0.00001 -0.00069 -0.00002 -0.00070 1.38458 D61 -0.77312 0.00002 -0.00109 0.00013 -0.00096 -0.77409 D62 -2.94034 0.00002 -0.00112 0.00004 -0.00108 -2.94142 D63 -2.75487 -0.00001 -0.00082 -0.00024 -0.00106 -2.75592 D64 1.36992 -0.00000 -0.00123 -0.00009 -0.00132 1.36860 D65 -0.79730 0.00000 -0.00126 -0.00018 -0.00144 -0.79873 D66 -1.25481 0.00003 -0.00087 0.00182 0.00094 -1.25387 D67 3.09918 0.00000 -0.00093 0.00172 0.00080 3.09997 D68 0.95580 0.00003 -0.00088 0.00181 0.00093 0.95673 D69 2.62858 -0.00003 0.00160 0.00044 0.00205 2.63062 D70 0.56118 -0.00002 0.00173 0.00028 0.00201 0.56319 D71 -1.52701 -0.00000 0.00188 0.00048 0.00235 -1.52466 D72 -1.52844 -0.00001 0.00165 0.00045 0.00210 -1.52634 D73 2.68735 0.00001 0.00177 0.00029 0.00207 2.68942 D74 0.59916 0.00002 0.00192 0.00049 0.00241 0.60157 D75 0.66747 -0.00001 0.00196 0.00048 0.00244 0.66991 D76 -1.39992 0.00001 0.00208 0.00032 0.00240 -1.39752 D77 2.79507 0.00002 0.00223 0.00052 0.00275 2.79782 D78 3.11865 0.00002 -0.00107 -0.00121 -0.00228 3.11637 D79 1.11065 0.00004 -0.00102 -0.00104 -0.00206 1.10859 D80 -1.04159 0.00002 -0.00118 -0.00112 -0.00230 -1.04389 D81 -2.42822 0.00001 0.00165 0.00095 0.00259 -2.42563 D82 0.83467 0.00005 -0.00248 0.00162 -0.00086 0.83381 D83 -0.37194 0.00002 0.00141 0.00109 0.00250 -0.36944 D84 2.89095 0.00006 -0.00272 0.00177 -0.00095 2.89000 D85 1.71887 -0.00001 0.00125 0.00105 0.00230 1.72117 D86 -1.30143 0.00004 -0.00288 0.00173 -0.00115 -1.30258 D87 -0.22331 0.00000 -0.00235 -0.00046 -0.00281 -0.22612 D88 -2.35309 -0.00005 -0.00256 -0.00072 -0.00329 -2.35638 D89 1.85686 -0.00002 -0.00238 -0.00075 -0.00313 1.85374 D90 1.04552 -0.00004 0.00140 -0.00188 -0.00048 1.04504 D91 -3.02109 -0.00000 0.00141 -0.00171 -0.00030 -3.02139 D92 -0.78257 -0.00000 0.00136 -0.00171 -0.00035 -0.78291 D93 1.80854 -0.00004 -0.00084 -0.00245 -0.00329 1.80525 D94 -0.40543 -0.00006 -0.00085 -0.00243 -0.00328 -0.40871 D95 -2.65390 -0.00006 -0.00080 -0.00239 -0.00319 -2.65709 D96 -3.13482 0.00004 0.00122 -0.00006 0.00116 -3.13366 D97 1.24572 -0.00001 0.00118 -0.00023 0.00095 1.24668 D98 -0.95149 0.00000 0.00121 -0.00022 0.00099 -0.95050 Item Value Threshold Converged? Maximum Force 0.000397 0.002500 YES RMS Force 0.000064 0.001667 YES Maximum Displacement 0.015795 0.010000 NO RMS Displacement 0.003354 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.361497 0.000000 3 C 6.946159 4.393271 0.000000 4 C 2.670372 2.121747 5.890881 0.000000 5 C 2.307306 3.518703 7.138994 1.411007 0.000000 6 C 2.224516 2.203584 5.149273 1.397937 2.383270 7 C 6.475113 4.061920 1.522284 5.592098 6.886333 8 C 5.940526 4.681693 2.573872 5.731084 6.864307 9 C 4.407143 3.757157 3.211278 4.382721 5.416828 10 C 4.418216 2.553060 3.363280 3.642016 4.887508 11 N 3.538875 4.286142 8.097314 2.419317 1.352296 12 N 1.338042 4.436332 7.589489 2.377827 1.347775 13 N 1.338832 3.524351 5.759271 2.445327 2.816059 14 N 4.031027 1.312416 5.505494 1.381918 2.557948 15 N 3.564511 1.384959 4.061545 2.206188 3.523373 16 O 6.472799 5.413768 3.766680 6.449940 7.561776 17 O 4.003618 4.641104 4.545977 4.765185 5.544101 18 O 9.768805 5.996517 3.848290 7.852961 9.120886 19 O 8.179830 5.170303 3.110901 6.534357 7.618570 20 O 9.844226 6.932402 3.232570 8.509851 9.699838 21 O 5.695855 2.779347 2.438665 4.468739 5.828763 22 O 7.797449 4.500798 1.442559 6.289881 7.603411 23 P 8.897907 5.635688 2.627208 7.306706 8.533637 24 H 1.087453 5.395603 7.625716 3.757550 3.270342 25 H 5.420185 1.079719 4.056585 3.176941 4.552326 26 H 7.671447 5.461307 1.096384 6.851865 8.045026 27 H 6.229281 3.975301 1.094882 5.209187 6.368117 28 H 7.431817 4.795230 2.137742 6.481535 7.813532 29 H 6.428360 5.498163 2.685310 6.418535 7.469622 30 H 4.252765 3.682467 2.970823 4.148725 5.115818 31 H 4.612420 3.113703 4.251131 4.056878 5.222609 32 H 3.836613 5.266910 9.014130 3.317056 2.038229 33 H 4.349653 4.097694 8.078095 2.627370 2.048442 34 H 7.428617 6.145725 3.906819 7.326174 8.475453 35 H 3.031498 4.360834 5.067229 4.082878 4.705167 36 H 9.313844 5.334226 3.950708 7.240250 8.517617 37 H 8.773351 6.029339 3.805345 7.239955 8.233685 6 7 8 9 10 6 C 0.000000 7 C 4.649840 0.000000 8 C 4.529589 1.544179 0.000000 9 C 3.101583 2.385182 1.534986 0.000000 10 C 2.549360 2.345214 2.373387 1.548409 0.000000 11 N 3.647035 7.963080 8.083175 6.678793 6.056464 12 N 2.681233 7.250241 6.936266 5.412060 5.186509 13 N 1.345830 5.176901 4.641992 3.113508 3.110472 14 N 2.294489 5.308690 5.816425 4.709958 3.668671 15 N 1.378819 3.471292 3.670428 2.521533 1.468576 16 O 5.182627 2.444183 1.415736 2.386132 2.908585 17 O 3.372896 3.645491 2.438745 1.390772 2.487174 18 O 7.711158 4.815703 6.264475 6.804290 6.325305 19 O 6.417840 4.480358 5.582212 5.741232 5.611883 20 O 8.063501 4.561628 5.609545 6.403785 6.531137 21 O 3.654991 1.442230 2.379890 2.378222 1.414884 22 O 5.802159 2.396771 3.804651 4.387495 4.100444 23 P 6.987875 3.912644 5.181297 5.744628 5.588345 24 H 3.212518 7.118027 6.379167 4.882049 5.134557 25 H 3.226972 3.782138 4.723624 4.126421 2.824517 26 H 6.034971 2.160026 2.813598 3.744864 4.213883 27 H 4.543349 2.175684 2.873498 3.008169 3.270501 28 H 5.567479 1.096091 2.186353 3.304949 3.120933 29 H 5.224531 2.213299 1.099065 2.191680 3.345747 30 H 3.016878 2.698586 2.144480 1.104431 2.152709 31 H 2.954034 2.990898 2.836922 2.178590 1.096665 32 H 4.420377 8.867408 8.891262 7.441139 6.907284 33 H 4.000394 7.992865 8.299773 6.986052 6.193207 34 H 6.093192 2.698487 1.949402 3.234788 3.727831 35 H 2.710912 4.271826 3.266485 1.911483 2.661156 36 H 7.200977 4.733810 6.232937 6.616389 5.939493 37 H 7.145764 5.259927 6.252173 6.431887 6.448158 11 12 13 14 15 11 N 0.000000 12 N 2.323469 0.000000 13 N 4.167343 2.410879 0.000000 14 N 3.070692 3.718418 3.589774 0.000000 15 N 4.625043 4.038329 2.456535 2.261282 0.000000 16 O 8.820514 7.551940 5.170161 6.574011 4.354890 17 O 6.882887 5.216106 2.827766 5.406664 3.270122 18 O 9.638795 10.001829 8.734693 6.862185 6.532262 19 O 8.146537 8.376700 7.305636 5.816176 5.542216 20 O 10.415024 10.305953 8.777908 7.866725 7.008454 21 O 6.855126 6.331464 4.425188 4.074558 2.329651 22 O 8.399769 8.266093 6.647967 5.594488 4.592160 23 P 9.187766 9.254755 7.851157 6.544480 5.891106 24 H 4.380001 2.057652 2.060124 5.117535 4.484392 25 H 5.201588 5.512967 4.506575 2.131819 2.143387 26 H 9.032972 8.395852 6.492442 6.550719 5.028585 27 H 7.298531 6.804407 5.143512 4.925776 3.640388 28 H 8.867334 8.211822 6.113043 6.089922 4.322053 29 H 8.685630 7.457031 5.206554 6.566956 4.496493 30 H 6.317419 5.147386 3.092325 4.492395 2.597792 31 H 6.404825 5.434641 3.340447 4.152286 2.097614 32 H 1.008835 2.506057 4.713107 4.070346 5.511025 33 H 1.008477 3.234898 4.771450 2.793389 4.729711 34 H 9.715094 8.499834 6.124091 7.356938 5.185771 35 H 6.054770 4.272964 1.916988 4.916459 2.990308 36 H 8.980428 9.471492 8.309584 6.158895 6.016573 37 H 8.713979 8.950189 7.963240 6.586905 6.364416 16 17 18 19 20 16 O 0.000000 17 O 2.698825 0.000000 18 O 7.175140 8.192259 0.000000 19 O 6.839215 7.069245 2.585941 0.000000 20 O 6.648554 7.693341 2.585414 2.606009 0.000000 21 O 3.031426 3.604339 5.037485 4.719560 5.415860 22 O 4.801581 5.764810 2.469716 2.494855 2.655219 23 P 6.259327 7.110727 1.605984 1.625498 1.473698 24 H 6.816839 4.198508 10.656393 9.003709 10.551254 25 H 5.430849 5.185749 5.139661 4.709927 6.347677 26 H 3.940560 4.944892 4.180119 3.476488 2.856063 27 H 4.228825 4.321407 4.246863 2.812047 3.646155 28 H 2.548444 4.423798 4.736780 4.960971 4.583493 29 H 2.086304 2.881717 6.469945 5.592558 5.365225 30 H 3.317634 2.076239 6.519617 5.081858 5.985367 31 H 2.824331 2.615547 7.090397 6.620668 7.400353 32 H 9.597152 7.510728 10.623298 9.060999 11.342794 33 H 9.053501 7.350540 9.228955 7.895653 10.230979 34 H 0.969632 3.608521 7.119536 7.011784 6.454333 35 H 3.611412 0.985814 8.565354 7.290194 8.212863 36 H 7.107746 7.999187 0.971565 2.786267 3.416220 37 H 7.547098 7.715159 3.107474 0.971510 2.638034 21 22 23 24 25 21 O 0.000000 22 O 2.862569 0.000000 23 P 4.427250 1.609360 0.000000 24 H 6.469785 8.592550 9.698289 0.000000 25 H 2.498599 3.856728 4.985924 6.437635 0.000000 26 H 3.384406 2.078656 2.795483 8.254196 5.152777 27 H 2.686657 2.075229 2.941367 6.920005 3.840903 28 H 2.053015 2.568331 4.052138 8.066455 4.340977 29 H 3.313070 4.059865 5.201169 6.768137 5.560613 30 H 2.768772 4.187315 5.336145 4.768139 4.112970 31 H 2.070673 4.918810 6.473414 5.248190 3.370031 32 H 7.783394 9.368893 10.142591 4.486569 6.199231 33 H 6.818136 8.206188 8.933587 5.268185 4.872853 34 H 3.556947 4.852817 6.231427 7.765663 6.034945 35 H 3.963870 6.213198 7.521217 3.225835 5.080343 36 H 4.674503 2.538255 2.172615 10.250342 4.415845 37 H 5.612954 3.316360 2.158582 9.553447 5.631234 26 27 28 29 30 26 H 0.000000 27 H 1.787473 0.000000 28 H 2.509067 3.060491 0.000000 29 H 2.518189 2.925829 2.781141 0.000000 30 H 3.493307 2.419016 3.759648 2.411071 0.000000 31 H 5.038817 4.303898 3.494614 3.889137 3.045596 32 H 9.921485 8.188245 9.788099 9.462363 7.078258 33 H 9.062380 7.325753 8.839281 8.950184 6.635568 34 H 3.876093 4.557076 2.457682 2.303522 4.051835 35 H 5.577761 4.673246 5.128801 3.730117 2.297367 36 H 4.510842 4.272425 4.704821 6.588454 6.374773 37 H 3.954995 3.458325 5.739179 6.121424 5.687996 31 32 33 34 35 31 H 0.000000 32 H 7.205014 0.000000 33 H 6.558899 1.744356 0.000000 34 H 3.668469 10.513196 9.910214 0.000000 35 H 2.794449 6.624737 6.595414 4.547961 0.000000 36 H 6.662435 9.974348 8.513542 7.148689 8.296831 37 H 7.481536 9.587550 8.485327 7.682978 7.934249 36 37 36 H 0.000000 37 H 3.478671 0.000000 Framework group C1[X(C10H14N5O7P)] Deg. of freedom 105 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.529840 0.411888 -1.038094 2 6 0 1.200624 -1.158026 1.301637 3 6 0 -2.386451 0.675458 -0.451093 4 6 0 3.085200 -1.355876 0.347154 5 6 0 4.330814 -1.728899 -0.200787 6 6 0 2.681640 -0.037676 0.115388 7 6 0 -1.646448 1.621416 0.484273 8 6 0 -0.873580 2.746774 -0.237345 9 6 0 0.496799 2.089380 -0.451994 10 6 0 0.643892 1.295823 0.869445 11 7 0 4.829134 -2.979436 -0.072185 12 7 0 5.042186 -0.815349 -0.890624 13 7 0 3.367427 0.890326 -0.577264 14 7 0 2.145357 -2.044219 1.090510 15 7 0 1.453189 0.078242 0.730703 16 8 0 -0.690013 3.867274 0.608285 17 8 0 1.503860 3.012936 -0.711066 18 8 0 -4.714686 -2.064614 0.920280 19 8 0 -3.208211 -2.236430 -1.174500 20 8 0 -5.258560 -0.627978 -1.159298 21 8 0 -0.660165 0.905986 1.255916 22 8 0 -3.110596 -0.272116 0.360505 23 15 0 -4.187210 -1.234823 -0.349524 24 1 0 5.138720 1.111644 -1.605686 25 1 0 0.286339 -1.328778 1.850017 26 1 0 -3.097076 1.236686 -1.069231 27 1 0 -1.692803 0.131192 -1.100241 28 1 0 -2.369280 2.041696 1.193000 29 1 0 -1.337459 3.033930 -1.191442 30 1 0 0.388693 1.352294 -1.267338 31 1 0 1.095381 1.935763 1.637110 32 1 0 5.771075 -3.159252 -0.385492 33 1 0 4.370880 -3.639271 0.537445 34 1 0 -1.546893 4.308078 0.716147 35 1 0 2.332338 2.487375 -0.807191 36 1 0 -3.991830 -2.364062 1.496255 37 1 0 -3.668018 -2.573938 -1.960947 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3656269 0.1326311 0.1062608 377 basis functions, 724 primitive gaussians, 377 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2221.0034882710 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -1531.23463444 A.U. after 8 cycles Convg = 0.9856D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000315794 RMS 0.000047797 Step number 29 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.60D+00 RLast= 2.15D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00141 0.00181 0.00296 0.00311 0.00399 Eigenvalues --- 0.00526 0.01312 0.01760 0.01913 0.02131 Eigenvalues --- 0.02197 0.02232 0.02345 0.02375 0.02736 Eigenvalues --- 0.02877 0.03022 0.03392 0.04134 0.04238 Eigenvalues --- 0.04401 0.04975 0.05101 0.05306 0.05380 Eigenvalues --- 0.05389 0.05508 0.05623 0.05725 0.05922 Eigenvalues --- 0.05951 0.06126 0.06334 0.07287 0.07669 Eigenvalues --- 0.09476 0.10579 0.11600 0.13531 0.13875 Eigenvalues --- 0.14194 0.14399 0.15095 0.15905 0.15995 Eigenvalues --- 0.16000 0.16007 0.16010 0.16076 0.16261 Eigenvalues --- 0.16936 0.17377 0.18862 0.19796 0.21317 Eigenvalues --- 0.21795 0.21986 0.22202 0.23768 0.23935 Eigenvalues --- 0.24173 0.25000 0.25035 0.25288 0.25777 Eigenvalues --- 0.26080 0.27781 0.28096 0.29237 0.33957 Eigenvalues --- 0.34055 0.34186 0.34245 0.34292 0.34323 Eigenvalues --- 0.37090 0.38484 0.39234 0.39928 0.41274 Eigenvalues --- 0.43268 0.44096 0.44552 0.44962 0.47309 Eigenvalues --- 0.49998 0.50918 0.51165 0.51485 0.51907 Eigenvalues --- 0.52420 0.53166 0.54365 0.55402 0.56424 Eigenvalues --- 0.61248 0.62996 0.64318 0.67594 0.70494 Eigenvalues --- 0.77187 0.82284 0.93882 0.99507 1.02615 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.238 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.21717 -1.52708 0.30991 Cosine: 0.724 > 0.500 Length: 1.552 GDIIS step was calculated using 3 of the last 29 vectors. Iteration 1 RMS(Cart)= 0.00483638 RMS(Int)= 0.00001171 Iteration 2 RMS(Cart)= 0.00001724 RMS(Int)= 0.00000144 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000144 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52853 -0.00002 -0.00001 -0.00000 -0.00001 2.52852 R2 2.53003 -0.00003 -0.00004 -0.00000 -0.00005 2.52998 R3 2.05499 0.00005 0.00015 0.00001 0.00016 2.05515 R4 2.48011 -0.00008 -0.00015 -0.00003 -0.00018 2.47992 R5 2.61719 0.00014 0.00023 0.00008 0.00030 2.61750 R6 2.04037 0.00004 0.00009 0.00001 0.00010 2.04047 R7 2.87670 0.00000 0.00014 0.00001 0.00015 2.87685 R8 2.72604 0.00009 0.00001 0.00008 0.00009 2.72613 R9 2.07187 -0.00000 0.00002 -0.00001 0.00001 2.07187 R10 2.06903 -0.00000 -0.00003 0.00000 -0.00003 2.06900 R11 2.66642 -0.00001 -0.00002 -0.00005 -0.00007 2.66635 R12 2.64172 -0.00003 0.00001 -0.00003 -0.00002 2.64170 R13 2.61145 0.00016 0.00013 0.00010 0.00023 2.61168 R14 2.55547 0.00006 0.00040 0.00015 0.00055 2.55602 R15 2.54693 -0.00003 -0.00012 -0.00001 -0.00013 2.54680 R16 2.54325 -0.00005 -0.00007 -0.00003 -0.00010 2.54315 R17 2.60559 0.00009 0.00014 0.00001 0.00015 2.60574 R18 2.91808 -0.00008 -0.00068 -0.00013 -0.00081 2.91727 R19 2.72542 0.00006 0.00028 0.00002 0.00030 2.72572 R20 2.07131 0.00001 0.00002 0.00001 0.00003 2.07134 R21 2.90070 0.00006 0.00008 0.00006 0.00014 2.90084 R22 2.67535 0.00005 0.00046 -0.00000 0.00046 2.67581 R23 2.07693 0.00001 -0.00002 0.00002 -0.00001 2.07692 R24 2.92607 0.00001 0.00006 0.00006 0.00012 2.92619 R25 2.62818 0.00008 -0.00035 0.00019 -0.00016 2.62802 R26 2.08707 -0.00004 0.00014 -0.00006 0.00008 2.08715 R27 2.77521 -0.00002 -0.00029 0.00001 -0.00028 2.77492 R28 2.67374 -0.00005 0.00012 -0.00006 0.00007 2.67381 R29 2.07240 0.00004 0.00006 0.00003 0.00009 2.07248 R30 1.90642 0.00010 0.00022 0.00007 0.00029 1.90671 R31 1.90575 0.00011 0.00022 0.00007 0.00030 1.90604 R32 1.83234 0.00001 0.00003 0.00001 0.00004 1.83238 R33 1.86292 0.00002 0.00001 0.00005 0.00005 1.86297 R34 3.03487 0.00008 -0.00035 0.00006 -0.00028 3.03459 R35 1.83599 0.00031 0.00021 0.00014 0.00034 1.83633 R36 3.07175 0.00005 -0.00039 0.00002 -0.00037 3.07137 R37 1.83589 0.00032 0.00027 0.00014 0.00040 1.83629 R38 2.78489 0.00019 0.00014 0.00006 0.00020 2.78509 R39 3.04125 0.00008 -0.00035 0.00009 -0.00025 3.04100 A1 2.24245 0.00002 -0.00005 -0.00003 -0.00008 2.24237 A2 2.01897 -0.00001 0.00001 0.00003 0.00005 2.01902 A3 2.02177 -0.00002 0.00004 -0.00000 0.00004 2.02180 A4 1.98794 0.00002 0.00007 0.00000 0.00007 1.98801 A5 2.19502 0.00001 0.00013 0.00004 0.00018 2.19520 A6 2.10013 -0.00003 -0.00020 -0.00005 -0.00025 2.09988 A7 1.88232 -0.00005 -0.00028 -0.00011 -0.00039 1.88193 A8 1.92134 0.00002 0.00006 0.00007 0.00013 1.92147 A9 1.94468 0.00002 0.00029 -0.00000 0.00029 1.94497 A10 1.90507 0.00001 -0.00022 0.00001 -0.00021 1.90486 A11 1.90188 0.00001 0.00017 -0.00000 0.00017 1.90204 A12 1.90797 -0.00001 -0.00002 0.00002 -0.00000 1.90796 A13 2.02612 0.00001 -0.00012 0.00001 -0.00010 2.02601 A14 2.31528 -0.00002 0.00013 0.00002 0.00015 2.31543 A15 1.94179 0.00001 -0.00001 -0.00004 -0.00004 1.94175 A16 2.13276 0.00001 -0.00005 0.00003 -0.00003 2.13273 A17 2.07775 -0.00000 0.00010 -0.00002 0.00008 2.07783 A18 2.07258 -0.00000 -0.00005 -0.00002 -0.00007 2.07252 A19 2.19992 0.00000 0.00004 0.00001 0.00005 2.19997 A20 1.83640 -0.00000 0.00004 0.00005 0.00008 1.83648 A21 2.24682 -0.00000 -0.00008 -0.00006 -0.00013 2.24669 A22 1.99218 0.00002 0.00012 0.00005 0.00017 1.99235 A23 1.93150 -0.00003 -0.00010 -0.00003 -0.00013 1.93137 A24 1.89125 -0.00001 -0.00056 -0.00004 -0.00060 1.89065 A25 1.84343 0.00003 0.00016 -0.00012 0.00004 1.84347 A26 1.93135 -0.00000 0.00044 0.00017 0.00061 1.93195 A27 1.87050 -0.00001 -0.00005 -0.00003 -0.00008 1.87042 A28 1.77222 -0.00001 0.00018 -0.00013 0.00006 1.77228 A29 1.94181 0.00001 0.00005 0.00008 0.00013 1.94194 A30 1.96583 0.00001 0.00010 0.00004 0.00014 1.96597 A31 1.88255 0.00001 -0.00018 -0.00007 -0.00025 1.88230 A32 1.94691 -0.00001 0.00011 0.00005 0.00016 1.94707 A33 1.94600 -0.00001 -0.00024 0.00002 -0.00022 1.94578 A34 1.75683 -0.00001 -0.00036 -0.00004 -0.00040 1.75643 A35 1.96937 0.00002 0.00016 0.00001 0.00017 1.96954 A36 1.87724 -0.00001 -0.00010 -0.00003 -0.00013 1.87712 A37 2.01586 -0.00002 0.00017 -0.00018 -0.00001 2.01585 A38 1.87266 0.00002 -0.00001 0.00019 0.00018 1.87284 A39 1.95686 0.00001 0.00007 0.00006 0.00013 1.95699 A40 1.97864 0.00002 0.00048 -0.00015 0.00032 1.97896 A41 1.86164 0.00002 -0.00018 0.00016 -0.00002 1.86162 A42 1.91499 -0.00004 -0.00017 -0.00020 -0.00037 1.91463 A43 1.88103 -0.00005 -0.00003 -0.00002 -0.00005 1.88098 A44 1.89976 0.00003 0.00000 0.00013 0.00013 1.89989 A45 1.92732 0.00001 -0.00011 0.00008 -0.00003 1.92729 A46 2.07072 -0.00001 -0.00039 -0.00089 -0.00126 2.06946 A47 2.08874 -0.00001 -0.00039 -0.00086 -0.00123 2.08751 A48 2.08908 -0.00000 -0.00037 -0.00089 -0.00125 2.08782 A49 2.06689 -0.00002 -0.00001 0.00002 0.00001 2.06691 A50 1.95321 -0.00001 0.00003 0.00000 0.00003 1.95324 A51 1.81291 -0.00000 0.00002 0.00001 0.00003 1.81294 A52 1.84564 -0.00003 -0.00011 -0.00003 -0.00014 1.84550 A53 2.21509 0.00002 -0.00002 0.00014 0.00013 2.21522 A54 2.21785 0.00001 0.00025 -0.00020 0.00005 2.21790 A55 1.88774 -0.00004 -0.00020 -0.00012 -0.00032 1.88742 A56 1.84697 0.00005 0.00009 0.00035 0.00044 1.84741 A57 1.96451 0.00004 0.00028 0.00003 0.00031 1.96482 A58 1.91756 0.00000 0.00017 -0.00002 0.00016 1.91772 A59 1.92567 -0.00003 -0.00022 -0.00007 -0.00028 1.92539 A60 2.07206 0.00007 0.00043 0.00001 0.00044 2.07250 A61 1.85534 0.00004 0.00025 0.00011 0.00037 1.85571 A62 1.99155 -0.00002 -0.00024 -0.00002 -0.00026 1.99130 A63 1.75175 -0.00001 0.00011 -0.00004 0.00007 1.75182 A64 1.99622 0.00001 0.00014 -0.00002 0.00012 1.99634 A65 1.76156 -0.00004 -0.00027 -0.00004 -0.00031 1.76125 A66 2.07422 0.00001 0.00002 0.00001 0.00004 2.07426 D1 0.00590 -0.00002 -0.00046 0.00018 -0.00028 0.00562 D2 -3.13708 0.00002 0.00066 -0.00010 0.00055 -3.13653 D3 0.00223 0.00002 0.00041 0.00006 0.00047 0.00270 D4 -3.13797 -0.00002 -0.00071 0.00035 -0.00037 -3.13834 D5 0.00934 0.00001 -0.00011 0.00042 0.00031 0.00965 D6 3.13650 -0.00001 0.00020 -0.00016 0.00004 3.13655 D7 -0.01336 -0.00002 0.00020 -0.00063 -0.00043 -0.01379 D8 -3.05734 0.00002 -0.00116 0.00033 -0.00083 -3.05816 D9 -3.14139 -0.00000 -0.00010 -0.00009 -0.00019 -3.14158 D10 0.09782 0.00004 -0.00146 0.00087 -0.00058 0.09724 D11 -3.09130 0.00001 0.00077 -0.00073 0.00004 -3.09126 D12 1.11535 -0.00002 0.00056 -0.00059 -0.00003 1.11531 D13 -0.93081 0.00001 0.00101 -0.00051 0.00050 -0.93031 D14 -1.01445 -0.00000 0.00037 -0.00073 -0.00036 -1.01482 D15 -3.09099 -0.00003 0.00015 -0.00059 -0.00044 -3.09143 D16 1.14604 0.00000 0.00061 -0.00052 0.00009 1.14613 D17 1.10534 0.00001 0.00057 -0.00066 -0.00009 1.10526 D18 -0.97119 -0.00001 0.00036 -0.00052 -0.00016 -0.97135 D19 -3.01735 0.00002 0.00081 -0.00044 0.00037 -3.01698 D20 2.95785 0.00005 0.00701 0.00082 0.00783 2.96568 D21 0.87066 0.00006 0.00723 0.00078 0.00801 0.87867 D22 -1.21187 0.00005 0.00729 0.00075 0.00804 -1.20383 D23 -3.12051 0.00001 0.00036 0.00080 0.00116 -3.11936 D24 0.00586 0.00001 0.00016 0.00037 0.00053 0.00639 D25 0.01977 0.00000 0.00029 0.00089 0.00118 0.02095 D26 -3.13705 0.00001 0.00009 0.00046 0.00055 -3.13650 D27 0.00275 -0.00002 -0.00021 -0.00013 -0.00034 0.00241 D28 3.13450 -0.00002 0.00008 -0.00025 -0.00018 3.13433 D29 -3.13781 -0.00001 -0.00015 -0.00020 -0.00036 -3.13817 D30 -0.00605 -0.00001 0.00013 -0.00033 -0.00019 -0.00625 D31 3.14108 0.00001 0.00005 -0.00013 -0.00008 3.14100 D32 -0.00178 -0.00000 -0.00002 -0.00005 -0.00006 -0.00184 D33 -3.01328 0.00005 0.00190 0.00508 0.00699 -3.00630 D34 -0.15216 -0.00003 -0.00217 -0.00547 -0.00764 -0.15980 D35 0.14349 0.00005 0.00210 0.00551 0.00761 0.15110 D36 3.00462 -0.00003 -0.00198 -0.00504 -0.00702 2.99760 D37 -0.00976 0.00000 0.00013 -0.00040 -0.00026 -0.01002 D38 3.11714 0.00000 -0.00006 -0.00081 -0.00087 3.11628 D39 -0.00655 0.00000 -0.00005 -0.00008 -0.00013 -0.00668 D40 -3.13597 0.00000 -0.00041 0.00007 -0.00034 -3.13631 D41 0.01098 0.00002 -0.00019 0.00054 0.00035 0.01133 D42 3.05475 -0.00003 0.00115 -0.00040 0.00075 3.05550 D43 -3.14081 0.00002 0.00011 0.00042 0.00053 -3.14029 D44 -0.09704 -0.00003 0.00145 -0.00052 0.00093 -0.09612 D45 -1.57090 0.00002 -0.00062 0.00123 0.00061 -1.57030 D46 2.71315 0.00001 -0.00053 0.00135 0.00082 2.71397 D47 0.51348 0.00001 -0.00033 0.00123 0.00089 0.51438 D48 0.55487 0.00001 -0.00056 0.00114 0.00058 0.55545 D49 -1.44426 0.00001 -0.00047 0.00126 0.00079 -1.44347 D50 2.63925 0.00000 -0.00027 0.00113 0.00086 2.64012 D51 2.57353 0.00002 -0.00032 0.00112 0.00080 2.57433 D52 0.57440 0.00001 -0.00023 0.00124 0.00101 0.57541 D53 -1.62527 0.00001 -0.00003 0.00112 0.00109 -1.62418 D54 1.95492 -0.00000 0.00178 -0.00170 0.00008 1.95500 D55 -0.20953 -0.00002 0.00159 -0.00167 -0.00008 -0.20961 D56 -2.26940 -0.00003 0.00103 -0.00179 -0.00076 -2.27016 D57 -0.65813 -0.00000 -0.00050 -0.00023 -0.00073 -0.65886 D58 -2.81680 0.00002 -0.00056 0.00001 -0.00055 -2.81735 D59 1.29906 0.00001 -0.00069 -0.00005 -0.00074 1.29832 D60 1.38458 0.00000 -0.00042 -0.00023 -0.00066 1.38392 D61 -0.77409 0.00002 -0.00049 0.00000 -0.00048 -0.77457 D62 -2.94142 0.00001 -0.00061 -0.00005 -0.00066 -2.94208 D63 -2.75592 -0.00000 -0.00077 -0.00023 -0.00100 -2.75692 D64 1.36860 0.00002 -0.00083 0.00001 -0.00083 1.36777 D65 -0.79873 0.00001 -0.00096 -0.00005 -0.00101 -0.79974 D66 -1.25387 0.00001 0.00170 0.00124 0.00294 -1.25093 D67 3.09997 0.00002 0.00155 0.00140 0.00295 3.10292 D68 0.95673 0.00003 0.00168 0.00138 0.00306 0.95979 D69 2.63062 -0.00003 0.00148 -0.00073 0.00075 2.63137 D70 0.56319 -0.00000 0.00136 -0.00073 0.00063 0.56382 D71 -1.52466 -0.00001 0.00169 -0.00081 0.00088 -1.52378 D72 -1.52634 -0.00003 0.00153 -0.00084 0.00069 -1.52565 D73 2.68942 0.00000 0.00140 -0.00084 0.00057 2.68999 D74 0.60157 -0.00000 0.00173 -0.00092 0.00081 0.60238 D75 0.66991 -0.00002 0.00174 -0.00074 0.00100 0.67090 D76 -1.39752 0.00001 0.00162 -0.00074 0.00088 -1.39664 D77 2.79782 0.00001 0.00194 -0.00082 0.00112 2.79894 D78 3.11637 0.00002 -0.00210 0.00084 -0.00126 3.11511 D79 1.10859 0.00003 -0.00187 0.00101 -0.00086 1.10772 D80 -1.04389 0.00001 -0.00206 0.00085 -0.00121 -1.04510 D81 -2.42563 -0.00002 0.00212 -0.00078 0.00134 -2.42428 D82 0.83381 0.00004 0.00051 0.00037 0.00088 0.83468 D83 -0.36944 -0.00001 0.00216 -0.00068 0.00148 -0.36796 D84 2.89000 0.00004 0.00055 0.00047 0.00101 2.89101 D85 1.72117 -0.00001 0.00202 -0.00052 0.00150 1.72267 D86 -1.30258 0.00005 0.00040 0.00063 0.00103 -1.30155 D87 -0.22612 0.00000 -0.00194 0.00150 -0.00044 -0.22656 D88 -2.35638 -0.00001 -0.00239 0.00160 -0.00079 -2.35717 D89 1.85374 -0.00002 -0.00231 0.00140 -0.00091 1.85283 D90 1.04504 -0.00004 -0.00146 0.00107 -0.00039 1.04465 D91 -3.02139 -0.00000 -0.00125 0.00112 -0.00013 -3.02152 D92 -0.78291 -0.00000 -0.00128 0.00110 -0.00018 -0.78309 D93 1.80525 -0.00003 -0.00348 0.00002 -0.00345 1.80180 D94 -0.40871 -0.00005 -0.00346 -0.00003 -0.00349 -0.41220 D95 -2.65709 -0.00005 -0.00338 -0.00001 -0.00338 -2.66048 D96 -3.13366 0.00002 0.00065 0.00043 0.00108 -3.13259 D97 1.24668 -0.00001 0.00042 0.00033 0.00075 1.24743 D98 -0.95050 -0.00001 0.00044 0.00038 0.00083 -0.94967 Item Value Threshold Converged? Maximum Force 0.000316 0.002500 YES RMS Force 0.000048 0.001667 YES Maximum Displacement 0.026427 0.010000 NO RMS Displacement 0.004838 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.361548 0.000000 3 C 6.947958 4.393229 0.000000 4 C 2.670401 2.121793 5.891489 0.000000 5 C 2.307250 3.518722 7.139739 1.410969 0.000000 6 C 2.224476 2.203656 5.150310 1.397926 2.383151 7 C 6.475975 4.061884 1.522362 5.592390 6.886646 8 C 5.941619 4.681515 2.573720 5.731368 6.864664 9 C 4.408223 3.757163 3.210847 4.383050 5.417154 10 C 4.418049 2.553151 3.363232 3.642015 4.887404 11 N 3.539061 4.286375 8.097634 2.419521 1.352589 12 N 1.338035 4.436335 7.590843 2.377794 1.347706 13 N 1.338807 3.524363 5.760905 2.445301 2.815929 14 N 4.031160 1.312320 5.505417 1.382042 2.558110 15 N 3.564513 1.385120 4.061964 2.206311 3.523410 16 O 6.472215 5.412995 3.767001 6.449226 7.561010 17 O 4.003756 4.640987 4.545451 4.765053 5.543861 18 O 9.767204 5.992342 3.848325 7.849380 9.117412 19 O 8.169106 5.152835 3.111192 6.518025 7.602702 20 O 9.839087 6.925358 3.232710 8.501512 9.690578 21 O 5.696002 2.779106 2.438749 4.468659 5.828654 22 O 7.798864 4.500473 1.442607 6.290250 7.603958 23 P 8.893720 5.628182 2.627473 7.299440 8.526269 24 H 1.087539 5.395735 7.627749 3.757666 3.270375 25 H 5.420246 1.079773 4.055816 3.177082 4.552468 26 H 7.673851 5.461369 1.096388 6.852738 8.046110 27 H 6.231859 3.975597 1.094866 5.210282 6.369375 28 H 7.432534 4.794977 2.137378 6.481647 7.813677 29 H 6.430680 5.498565 2.685524 6.419664 7.470933 30 H 4.255857 3.682625 2.969740 4.149917 5.117215 31 H 4.611406 3.114465 4.250860 4.057137 5.222630 32 H 3.836075 5.266517 9.015721 3.316591 2.037874 33 H 4.349146 4.097511 8.079465 2.626997 2.048120 34 H 7.428345 6.143549 3.906290 7.324754 8.474270 35 H 3.031535 4.360726 5.067058 4.082717 4.704889 36 H 9.313934 5.331304 3.951257 7.238910 8.516877 37 H 8.760947 6.010083 3.807597 7.220516 8.213940 6 7 8 9 10 6 C 0.000000 7 C 4.650378 0.000000 8 C 4.530167 1.543751 0.000000 9 C 3.102289 2.384960 1.535059 0.000000 10 C 2.549324 2.345142 2.373102 1.548475 0.000000 11 N 3.647200 7.963338 8.083475 6.679059 6.056676 12 N 2.681133 7.250853 6.937034 5.412763 5.186358 13 N 1.345777 5.177719 4.643050 3.114714 3.110299 14 N 2.294546 5.308597 5.816267 4.709929 3.668670 15 N 1.378897 3.471435 3.670433 2.521732 1.468426 16 O 5.181974 2.444126 1.415977 2.386163 2.907721 17 O 3.372921 3.645301 2.438877 1.390688 2.487157 18 O 7.708645 4.815442 6.264124 6.802688 6.323193 19 O 6.404604 4.477333 5.580187 5.734455 5.601523 20 O 8.058009 4.565408 5.613315 6.402739 6.530077 21 O 3.655068 1.442389 2.379703 2.378287 1.414919 22 O 5.802856 2.396534 3.804188 4.386954 4.100125 23 P 6.982580 3.913274 5.182046 5.742262 5.585040 24 H 3.212565 7.119023 6.380467 4.883276 5.134424 25 H 3.227038 3.781610 4.722928 4.126036 2.824477 26 H 6.036350 2.160192 2.813851 3.744756 4.214024 27 H 4.545002 2.175945 2.873660 3.007899 3.270771 28 H 5.567888 1.096106 2.186426 3.305237 3.121118 29 H 5.225987 2.213015 1.099061 2.191856 3.345765 30 H 3.018903 2.697948 2.144479 1.104474 2.152937 31 H 2.953748 2.990441 2.835909 2.178413 1.096710 32 H 4.419780 8.867837 8.891685 7.441458 6.906648 33 H 3.999924 7.993306 8.300069 6.986287 6.192809 34 H 6.092101 2.696922 1.949417 3.234796 3.725917 35 H 2.710864 4.271800 3.266804 1.911735 2.661100 36 H 7.199827 4.732051 6.231301 6.614752 5.936764 37 H 7.131056 5.259572 6.253320 6.426760 6.438825 11 12 13 14 15 11 N 0.000000 12 N 2.323616 0.000000 13 N 4.167489 2.410804 0.000000 14 N 3.071036 3.718533 3.589810 0.000000 15 N 4.625360 4.038331 2.456480 2.261390 0.000000 16 O 8.820005 7.551272 5.169592 6.573181 4.353994 17 O 6.882776 5.216045 2.828024 5.406455 3.269943 18 O 9.634406 9.999326 8.733145 6.857468 6.529442 19 O 8.128586 8.363515 7.295342 5.797193 5.528573 20 O 10.403451 10.298357 8.774062 7.857275 7.003891 21 O 6.855159 6.331471 4.425348 4.074239 2.329519 22 O 8.399956 8.267165 6.649159 5.594175 4.592283 23 P 9.178875 9.248907 7.847450 6.535777 5.885771 24 H 4.380234 2.057745 2.060194 5.117753 4.484444 25 H 5.201978 5.513041 4.506552 2.131874 2.143425 26 H 9.033518 8.397714 6.494616 6.550771 5.029201 27 H 7.299145 6.806427 5.145900 4.926034 3.641308 28 H 8.867468 8.212271 6.113756 6.089592 4.322099 29 H 8.686718 7.458943 5.208705 6.567476 4.497151 30 H 6.318296 5.149671 3.095562 4.492672 2.598678 31 H 6.405598 5.434119 3.339330 4.152984 2.097616 32 H 1.008986 2.505582 4.712482 4.070157 5.510613 33 H 1.008635 3.234413 4.770898 2.793384 4.729500 34 H 9.713986 8.499195 6.123698 7.354891 5.183932 35 H 6.054660 4.272834 1.917160 4.916281 2.990120 36 H 8.979475 9.471387 8.309145 6.156460 6.014457 37 H 8.690714 8.933965 7.952135 6.564458 6.350151 16 17 18 19 20 16 O 0.000000 17 O 2.699069 0.000000 18 O 7.175373 8.190654 0.000000 19 O 6.837354 7.062395 2.586017 0.000000 20 O 6.655975 7.692671 2.585160 2.606029 0.000000 21 O 3.031014 3.604439 5.035583 4.710306 5.416372 22 O 4.801404 5.764218 2.469571 2.494280 2.655221 23 P 6.261543 7.108490 1.605834 1.625301 1.473804 24 H 6.816367 4.198750 10.655330 8.994638 10.547061 25 H 5.429858 5.185460 5.134736 4.691653 6.340870 26 H 3.941464 4.944692 4.181168 3.482961 2.859549 27 H 4.229272 4.320890 4.245868 2.809076 3.640250 28 H 2.549212 4.424373 4.736442 4.959119 4.590912 29 H 2.086361 2.881632 6.470586 5.594676 5.369604 30 H 3.317775 2.076286 6.517187 5.074591 5.980543 31 H 2.822257 2.615436 7.088475 6.610388 7.400984 32 H 9.595858 7.510192 10.620497 9.046213 11.333269 33 H 9.052342 7.350056 9.225709 7.879050 10.220990 34 H 0.969654 3.609454 7.118807 7.011437 6.463785 35 H 3.611328 0.985843 8.563413 7.281656 8.210493 36 H 7.105207 7.997359 0.971746 2.786584 3.416348 37 H 7.549030 7.710019 3.106255 0.971723 2.638887 21 22 23 24 25 21 O 0.000000 22 O 2.862179 0.000000 23 P 4.424726 1.609226 0.000000 24 H 6.470034 8.594192 9.694979 0.000000 25 H 2.498018 3.855634 4.977861 6.437757 0.000000 26 H 3.384601 2.078553 2.798941 8.256933 5.152019 27 H 2.686996 2.075378 2.938133 6.922820 3.840380 28 H 2.053101 2.567239 4.054201 8.067360 4.340186 29 H 3.313166 4.059849 5.203432 6.770718 5.560328 30 H 2.768549 4.186250 5.332028 4.771497 4.112356 31 H 2.070718 4.918380 6.470762 5.247001 3.370882 32 H 7.782961 9.370271 10.135732 4.486134 6.199037 33 H 6.817852 8.207424 8.926008 5.267755 4.872954 34 H 3.554730 4.851171 6.234139 7.765863 6.032118 35 H 3.963929 6.212873 7.517996 3.225978 5.080116 36 H 4.671257 2.538524 2.172819 10.250813 4.411558 37 H 5.605250 3.316781 2.158661 9.543172 5.611639 26 27 28 29 30 26 H 0.000000 27 H 1.787462 0.000000 28 H 2.508784 3.060348 0.000000 29 H 2.518715 2.926544 2.780914 0.000000 30 H 3.492559 2.418069 3.759270 2.411503 0.000000 31 H 5.038586 4.304033 3.494533 3.888216 3.045770 32 H 9.923612 8.190674 9.788075 9.464212 7.080235 33 H 9.064106 7.327834 8.839251 8.951712 6.637039 34 H 3.876662 4.557003 2.456158 2.304332 4.052041 35 H 5.577972 4.673205 5.129332 3.730621 2.298230 36 H 4.512044 4.273856 4.701348 6.588335 6.373696 37 H 3.964760 3.455922 5.740652 6.127321 5.681590 31 32 33 34 35 31 H 0.000000 32 H 7.203924 0.000000 33 H 6.558379 1.743987 0.000000 34 H 3.665209 10.511553 9.908274 0.000000 35 H 2.794273 6.624114 6.594846 4.548467 0.000000 36 H 6.659013 9.974749 8.513554 7.144310 8.295206 37 H 7.472515 9.567808 8.463300 7.687386 7.926557 36 37 36 H 0.000000 37 H 3.477526 0.000000 Framework group C1[X(C10H14N5O7P)] Deg. of freedom 105 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.529829 0.411132 -1.035267 2 6 0 1.197151 -1.157283 1.300635 3 6 0 -2.388402 0.679257 -0.451905 4 6 0 3.082175 -1.356390 0.347197 5 6 0 4.327787 -1.730164 -0.200142 6 6 0 2.680058 -0.037677 0.115912 7 6 0 -1.647483 1.624649 0.483434 8 6 0 -0.873919 2.749172 -0.237825 9 6 0 0.495728 2.090402 -0.453453 10 6 0 0.642567 1.297113 0.868253 11 7 0 4.824393 -2.981854 -0.073068 12 7 0 5.040750 -0.816763 -0.888397 13 7 0 3.367316 0.890170 -0.575385 14 7 0 2.141044 -2.044251 1.089599 15 7 0 1.451117 0.079132 0.730253 16 8 0 -0.688365 3.869253 0.608331 17 8 0 1.503603 3.012735 -0.713268 18 8 0 -4.714331 -2.061998 0.921111 19 8 0 -3.196242 -2.239399 -1.164895 20 8 0 -5.252249 -0.638085 -1.168426 21 8 0 -0.661701 0.908152 1.255024 22 8 0 -3.113094 -0.267488 0.360257 23 15 0 -4.182901 -1.237258 -0.350143 24 1 0 5.139775 1.110703 -1.602107 25 1 0 0.282257 -1.327246 1.848348 26 1 0 -3.098951 1.240902 -1.069758 27 1 0 -1.695531 0.134360 -1.101327 28 1 0 -2.370296 2.044808 1.192275 29 1 0 -1.337967 3.037580 -1.191458 30 1 0 0.386131 1.353276 -1.268619 31 1 0 1.094351 1.937420 1.635502 32 1 0 5.768775 -3.159831 -0.380512 33 1 0 4.367580 -3.639256 0.540518 34 1 0 -1.545297 4.309325 0.718941 35 1 0 2.331863 2.486677 -0.808848 36 1 0 -3.993607 -2.356469 1.502605 37 1 0 -3.651821 -2.585049 -1.950527 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3652999 0.1328196 0.1063435 377 basis functions, 724 primitive gaussians, 377 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2221.2721767635 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1531.23463780 A.U. after 9 cycles Convg = 0.9633D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000198407 RMS 0.000032022 Step number 30 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.98D+00 RLast= 2.28D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00144 0.00183 0.00269 0.00304 0.00367 Eigenvalues --- 0.00558 0.01113 0.01326 0.01829 0.02131 Eigenvalues --- 0.02181 0.02232 0.02335 0.02374 0.02737 Eigenvalues --- 0.02859 0.03023 0.03379 0.04152 0.04211 Eigenvalues --- 0.04353 0.04975 0.05123 0.05311 0.05380 Eigenvalues --- 0.05387 0.05522 0.05603 0.05726 0.05935 Eigenvalues --- 0.06010 0.06140 0.06479 0.07282 0.07877 Eigenvalues --- 0.09577 0.10552 0.11603 0.13554 0.13894 Eigenvalues --- 0.14189 0.14401 0.15070 0.15963 0.15995 Eigenvalues --- 0.16001 0.16006 0.16010 0.16108 0.16192 Eigenvalues --- 0.16942 0.17346 0.18957 0.19977 0.21301 Eigenvalues --- 0.21865 0.21974 0.22231 0.23787 0.23969 Eigenvalues --- 0.24443 0.24999 0.25064 0.25401 0.26081 Eigenvalues --- 0.27057 0.27724 0.28131 0.29420 0.33932 Eigenvalues --- 0.34055 0.34189 0.34248 0.34287 0.34345 Eigenvalues --- 0.37528 0.38508 0.39191 0.39952 0.41850 Eigenvalues --- 0.43284 0.44096 0.44658 0.45256 0.47493 Eigenvalues --- 0.49904 0.50854 0.51084 0.51174 0.51863 Eigenvalues --- 0.52418 0.53168 0.54603 0.54955 0.55626 Eigenvalues --- 0.61248 0.63020 0.64687 0.68644 0.71363 Eigenvalues --- 0.77324 0.81103 0.94046 0.99736 1.01224 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.486 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 2.24731 -1.92344 0.67613 Cosine: 0.980 > 0.500 Length: 1.263 GDIIS step was calculated using 3 of the last 30 vectors. Iteration 1 RMS(Cart)= 0.00474023 RMS(Int)= 0.00001220 Iteration 2 RMS(Cart)= 0.00001610 RMS(Int)= 0.00000484 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000484 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52852 -0.00000 -0.00002 0.00001 -0.00001 2.52851 R2 2.52998 -0.00000 -0.00003 0.00001 -0.00002 2.52995 R3 2.05515 -0.00001 0.00012 -0.00000 0.00012 2.05527 R4 2.47992 -0.00003 -0.00016 -0.00003 -0.00019 2.47974 R5 2.61750 0.00004 0.00027 0.00001 0.00029 2.61778 R6 2.04047 0.00000 0.00008 0.00001 0.00009 2.04056 R7 2.87685 -0.00002 0.00010 -0.00001 0.00008 2.87693 R8 2.72613 0.00004 0.00013 0.00002 0.00016 2.72629 R9 2.07187 -0.00001 -0.00000 -0.00001 -0.00001 2.07186 R10 2.06900 0.00000 -0.00002 -0.00000 -0.00003 2.06897 R11 2.66635 -0.00002 -0.00007 -0.00004 -0.00010 2.66624 R12 2.64170 -0.00001 -0.00007 0.00004 -0.00003 2.64167 R13 2.61168 0.00008 0.00027 0.00005 0.00032 2.61200 R14 2.55602 0.00000 0.00032 0.00023 0.00054 2.55657 R15 2.54680 -0.00000 -0.00007 -0.00002 -0.00009 2.54671 R16 2.54315 -0.00002 -0.00008 -0.00002 -0.00010 2.54305 R17 2.60574 0.00002 0.00013 0.00002 0.00015 2.60589 R18 2.91727 0.00004 -0.00059 0.00014 -0.00045 2.91681 R19 2.72572 -0.00001 0.00019 -0.00005 0.00014 2.72586 R20 2.07134 0.00001 0.00003 0.00002 0.00004 2.07138 R21 2.90084 0.00002 0.00016 0.00007 0.00023 2.90107 R22 2.67581 -0.00005 0.00026 -0.00007 0.00019 2.67600 R23 2.07692 0.00002 0.00002 0.00003 0.00005 2.07697 R24 2.92619 -0.00003 0.00013 -0.00003 0.00010 2.92629 R25 2.62802 0.00010 0.00007 -0.00003 0.00004 2.62806 R26 2.08715 -0.00006 -0.00003 -0.00008 -0.00011 2.08705 R27 2.77492 0.00002 -0.00016 0.00000 -0.00015 2.77477 R28 2.67381 -0.00003 -0.00003 -0.00008 -0.00011 2.67370 R29 2.07248 0.00001 0.00008 -0.00001 0.00007 2.07255 R30 1.90671 0.00002 0.00020 0.00008 0.00028 1.90698 R31 1.90604 0.00002 0.00021 0.00008 0.00029 1.90633 R32 1.83238 0.00001 0.00004 0.00001 0.00005 1.83243 R33 1.86297 -0.00002 0.00005 -0.00011 -0.00007 1.86291 R34 3.03459 0.00020 -0.00009 0.00012 0.00003 3.03462 R35 1.83633 0.00013 0.00036 0.00005 0.00041 1.83674 R36 3.07137 0.00016 -0.00016 0.00010 -0.00006 3.07132 R37 1.83629 0.00011 0.00040 0.00004 0.00044 1.83673 R38 2.78509 0.00006 0.00019 0.00001 0.00020 2.78528 R39 3.04100 0.00015 -0.00006 0.00010 0.00005 3.04104 A1 2.24237 0.00002 -0.00004 0.00005 0.00001 2.24238 A2 2.01902 -0.00001 0.00003 -0.00003 0.00000 2.01902 A3 2.02180 -0.00002 0.00000 -0.00002 -0.00002 2.02178 A4 1.98801 0.00001 0.00006 0.00006 0.00011 1.98813 A5 2.19520 -0.00000 0.00016 -0.00002 0.00014 2.19534 A6 2.09988 -0.00001 -0.00022 -0.00003 -0.00025 2.09963 A7 1.88193 -0.00002 -0.00034 -0.00004 -0.00037 1.88156 A8 1.92147 0.00001 0.00014 0.00004 0.00018 1.92165 A9 1.94497 -0.00000 0.00020 0.00004 0.00024 1.94521 A10 1.90486 -0.00000 -0.00012 -0.00010 -0.00022 1.90464 A11 1.90204 0.00001 0.00009 0.00006 0.00015 1.90219 A12 1.90796 -0.00000 0.00002 -0.00001 0.00001 1.90797 A13 2.02601 0.00003 -0.00004 0.00005 0.00001 2.02602 A14 2.31543 -0.00003 0.00008 -0.00005 0.00003 2.31545 A15 1.94175 0.00001 -0.00004 0.00001 -0.00004 1.94171 A16 2.13273 0.00002 0.00001 0.00007 0.00008 2.13281 A17 2.07783 -0.00002 0.00003 -0.00005 -0.00003 2.07780 A18 2.07252 0.00000 -0.00004 -0.00002 -0.00006 2.07245 A19 2.19997 -0.00001 0.00005 0.00001 0.00005 2.20002 A20 1.83648 -0.00001 0.00009 -0.00001 0.00008 1.83656 A21 2.24669 0.00001 -0.00014 0.00000 -0.00013 2.24656 A22 1.99235 0.00000 0.00014 -0.00002 0.00012 1.99248 A23 1.93137 -0.00002 -0.00009 0.00011 0.00002 1.93139 A24 1.89065 0.00002 -0.00040 -0.00002 -0.00042 1.89023 A25 1.84347 0.00002 -0.00003 0.00021 0.00018 1.84365 A26 1.93195 -0.00002 0.00050 -0.00016 0.00033 1.93229 A27 1.87042 -0.00000 -0.00011 -0.00012 -0.00023 1.87018 A28 1.77228 -0.00004 -0.00008 0.00007 -0.00000 1.77227 A29 1.94194 0.00000 0.00015 0.00002 0.00018 1.94212 A30 1.96597 0.00002 0.00009 -0.00007 0.00003 1.96600 A31 1.88230 0.00002 -0.00018 0.00008 -0.00009 1.88220 A32 1.94707 0.00000 0.00011 -0.00010 0.00002 1.94709 A33 1.94578 -0.00001 -0.00011 -0.00000 -0.00012 1.94567 A34 1.75643 0.00001 -0.00020 0.00024 0.00005 1.75647 A35 1.96954 -0.00001 0.00013 -0.00008 0.00005 1.96959 A36 1.87712 0.00000 -0.00006 0.00019 0.00013 1.87725 A37 2.01585 -0.00002 -0.00028 -0.00028 -0.00056 2.01530 A38 1.87284 0.00000 0.00032 0.00010 0.00042 1.87326 A39 1.95699 0.00002 0.00008 -0.00011 -0.00003 1.95695 A40 1.97896 -0.00002 0.00000 -0.00011 -0.00011 1.97885 A41 1.86162 0.00002 0.00019 0.00016 0.00035 1.86197 A42 1.91463 -0.00003 -0.00041 -0.00007 -0.00049 1.91414 A43 1.88098 -0.00003 -0.00000 0.00010 0.00010 1.88108 A44 1.89989 0.00004 0.00020 -0.00005 0.00014 1.90003 A45 1.92729 0.00001 0.00004 -0.00002 0.00002 1.92731 A46 2.06946 -0.00001 -0.00101 -0.00044 -0.00148 2.06798 A47 2.08751 0.00000 -0.00097 -0.00042 -0.00143 2.08608 A48 2.08782 -0.00001 -0.00097 -0.00055 -0.00156 2.08626 A49 2.06691 -0.00001 0.00001 0.00001 0.00002 2.06693 A50 1.95324 -0.00002 -0.00000 -0.00007 -0.00007 1.95317 A51 1.81294 -0.00001 0.00001 -0.00003 -0.00002 1.81292 A52 1.84550 0.00000 -0.00012 -0.00002 -0.00014 1.84536 A53 2.21522 0.00002 0.00021 0.00011 0.00032 2.21554 A54 2.21790 -0.00002 -0.00022 -0.00018 -0.00040 2.21750 A55 1.88742 -0.00000 -0.00029 0.00007 -0.00022 1.88720 A56 1.84741 0.00000 0.00040 -0.00053 -0.00014 1.84727 A57 1.96482 0.00001 0.00022 -0.00006 0.00016 1.96498 A58 1.91772 -0.00000 0.00004 0.00000 0.00005 1.91776 A59 1.92539 -0.00001 -0.00023 0.00001 -0.00021 1.92518 A60 2.07250 -0.00001 0.00029 -0.00008 0.00021 2.07271 A61 1.85571 0.00001 0.00031 0.00001 0.00032 1.85602 A62 1.99130 -0.00000 -0.00018 -0.00003 -0.00021 1.99109 A63 1.75182 -0.00000 0.00002 -0.00001 0.00001 1.75182 A64 1.99634 0.00002 0.00008 0.00011 0.00019 1.99653 A65 1.76125 -0.00003 -0.00025 -0.00010 -0.00035 1.76090 A66 2.07426 0.00000 0.00005 -0.00000 0.00005 2.07430 D1 0.00562 0.00001 -0.00021 -0.00006 -0.00027 0.00535 D2 -3.13653 -0.00001 0.00027 0.00019 0.00046 -3.13607 D3 0.00270 -0.00001 0.00039 0.00011 0.00050 0.00320 D4 -3.13834 0.00001 -0.00008 -0.00014 -0.00022 -3.13856 D5 0.00965 -0.00001 0.00053 -0.00047 0.00006 0.00970 D6 3.13655 -0.00001 -0.00010 0.00013 0.00003 3.13658 D7 -0.01379 0.00001 -0.00078 0.00058 -0.00020 -0.01400 D8 -3.05816 0.00005 0.00068 0.00151 0.00219 -3.05597 D9 -3.14158 0.00001 -0.00019 0.00001 -0.00018 3.14142 D10 0.09724 0.00005 0.00127 0.00094 0.00221 0.09945 D11 -3.09126 0.00001 -0.00027 0.00126 0.00100 -3.09026 D12 1.11531 -0.00000 -0.00025 0.00093 0.00067 1.11599 D13 -0.93031 0.00000 0.00017 0.00102 0.00119 -0.92912 D14 -1.01482 0.00001 -0.00053 0.00114 0.00061 -1.01421 D15 -3.09143 -0.00001 -0.00052 0.00081 0.00029 -3.09114 D16 1.14613 -0.00001 -0.00010 0.00090 0.00081 1.14694 D17 1.10526 0.00001 -0.00028 0.00119 0.00091 1.10617 D18 -0.97135 -0.00000 -0.00026 0.00085 0.00059 -0.97077 D19 -3.01698 0.00000 0.00016 0.00095 0.00111 -3.01587 D20 2.96568 0.00004 0.00539 0.00174 0.00713 2.97281 D21 0.87867 0.00003 0.00548 0.00178 0.00726 0.88593 D22 -1.20383 0.00003 0.00548 0.00181 0.00729 -1.19655 D23 -3.11936 0.00001 0.00098 0.00058 0.00156 -3.11779 D24 0.00639 0.00000 0.00058 0.00010 0.00068 0.00707 D25 0.02095 0.00000 0.00085 0.00063 0.00149 0.02243 D26 -3.13650 0.00000 0.00046 0.00015 0.00060 -3.13589 D27 0.00241 -0.00000 -0.00040 -0.00004 -0.00044 0.00197 D28 3.13433 -0.00000 -0.00048 0.00019 -0.00029 3.13403 D29 -3.13817 0.00000 -0.00030 -0.00008 -0.00038 -3.13855 D30 -0.00625 0.00000 -0.00038 0.00015 -0.00023 -0.00648 D31 3.14100 0.00001 0.00005 0.00014 0.00019 3.14118 D32 -0.00184 0.00001 -0.00008 0.00019 0.00011 -0.00173 D33 -3.00630 0.00004 0.00555 0.00246 0.00800 -2.99829 D34 -0.15980 -0.00002 -0.00561 -0.00291 -0.00852 -0.16832 D35 0.15110 0.00004 0.00595 0.00294 0.00888 0.15998 D36 2.99760 -0.00002 -0.00522 -0.00243 -0.00764 2.98996 D37 -0.01002 -0.00001 -0.00032 -0.00005 -0.00037 -0.01039 D38 3.11628 -0.00001 -0.00070 -0.00052 -0.00123 3.11505 D39 -0.00668 0.00000 -0.00006 -0.00006 -0.00012 -0.00680 D40 -3.13631 0.00000 0.00004 -0.00034 -0.00030 -3.13661 D41 0.01133 -0.00001 0.00066 -0.00041 0.00025 0.01158 D42 3.05550 -0.00004 -0.00078 -0.00132 -0.00209 3.05341 D43 -3.14029 -0.00001 0.00058 -0.00017 0.00040 -3.13988 D44 -0.09612 -0.00005 -0.00086 -0.00108 -0.00194 -0.09806 D45 -1.57030 0.00001 0.00134 -0.00101 0.00032 -1.56998 D46 2.71397 0.00001 0.00151 -0.00116 0.00036 2.71433 D47 0.51438 -0.00000 0.00147 -0.00112 0.00035 0.51473 D48 0.55545 0.00000 0.00128 -0.00074 0.00054 0.55599 D49 -1.44347 0.00000 0.00146 -0.00088 0.00058 -1.44289 D50 2.64012 -0.00001 0.00142 -0.00084 0.00058 2.64069 D51 2.57433 0.00000 0.00138 -0.00085 0.00053 2.57486 D52 0.57541 -0.00000 0.00156 -0.00099 0.00057 0.57598 D53 -1.62418 -0.00001 0.00152 -0.00095 0.00056 -1.62362 D54 1.95500 -0.00001 -0.00157 0.00047 -0.00110 1.95390 D55 -0.20961 -0.00002 -0.00167 0.00029 -0.00138 -0.21098 D56 -2.27016 0.00000 -0.00217 0.00044 -0.00174 -2.27189 D57 -0.65886 0.00001 -0.00041 0.00087 0.00045 -0.65840 D58 -2.81735 0.00003 -0.00002 0.00109 0.00107 -2.81628 D59 1.29832 0.00001 -0.00017 0.00114 0.00098 1.29930 D60 1.38392 -0.00000 -0.00034 0.00096 0.00061 1.38453 D61 -0.77457 0.00002 0.00005 0.00118 0.00123 -0.77334 D62 -2.94208 0.00000 -0.00010 0.00123 0.00114 -2.94095 D63 -2.75692 0.00000 -0.00053 0.00095 0.00042 -2.75650 D64 1.36777 0.00002 -0.00014 0.00117 0.00103 1.36880 D65 -0.79974 0.00001 -0.00029 0.00123 0.00094 -0.79880 D66 -1.25093 -0.00001 0.00303 0.00140 0.00443 -1.24649 D67 3.10292 0.00003 0.00314 0.00126 0.00440 3.10732 D68 0.95979 0.00002 0.00319 0.00133 0.00451 0.96430 D69 2.63137 -0.00002 -0.00045 -0.00049 -0.00094 2.63043 D70 0.56382 0.00001 -0.00057 -0.00066 -0.00123 0.56260 D71 -1.52378 -0.00000 -0.00050 -0.00069 -0.00119 -1.52497 D72 -1.52565 -0.00004 -0.00057 -0.00057 -0.00113 -1.52678 D73 2.68999 -0.00001 -0.00069 -0.00073 -0.00142 2.68857 D74 0.60238 -0.00002 -0.00062 -0.00077 -0.00138 0.60100 D75 0.67090 -0.00003 -0.00041 -0.00084 -0.00124 0.66966 D76 -1.39664 0.00000 -0.00053 -0.00100 -0.00153 -1.39817 D77 2.79894 -0.00001 -0.00046 -0.00104 -0.00149 2.79745 D78 3.11511 -0.00000 -0.00004 -0.00080 -0.00084 3.11427 D79 1.10772 0.00000 0.00032 -0.00087 -0.00055 1.10717 D80 -1.04510 0.00000 0.00004 -0.00069 -0.00065 -1.04575 D81 -2.42428 -0.00003 -0.00008 0.00077 0.00069 -2.42360 D82 0.83468 0.00002 0.00168 0.00187 0.00355 0.83823 D83 -0.36796 -0.00003 0.00016 0.00097 0.00113 -0.36683 D84 2.89101 0.00002 0.00191 0.00207 0.00399 2.89500 D85 1.72267 -0.00001 0.00031 0.00098 0.00129 1.72395 D86 -1.30155 0.00004 0.00206 0.00208 0.00415 -1.29740 D87 -0.22656 0.00001 0.00135 0.00024 0.00159 -0.22497 D88 -2.35717 0.00003 0.00124 0.00023 0.00146 -2.35570 D89 1.85283 -0.00001 0.00098 0.00024 0.00122 1.85405 D90 1.04465 -0.00004 -0.00017 -0.00023 -0.00040 1.04425 D91 -3.02152 -0.00001 0.00005 -0.00010 -0.00005 -3.02157 D92 -0.78309 -0.00001 0.00001 -0.00012 -0.00011 -0.78321 D93 1.80180 -0.00003 -0.00208 -0.00114 -0.00322 1.79857 D94 -0.41220 -0.00004 -0.00214 -0.00119 -0.00333 -0.41553 D95 -2.66048 -0.00003 -0.00207 -0.00119 -0.00325 -2.66373 D96 -3.13259 -0.00001 0.00056 -0.00033 0.00022 -3.13236 D97 1.24743 -0.00001 0.00029 -0.00032 -0.00002 1.24741 D98 -0.94967 -0.00002 0.00036 -0.00038 -0.00002 -0.94969 Item Value Threshold Converged? Maximum Force 0.000198 0.002500 YES RMS Force 0.000032 0.001667 YES Maximum Displacement 0.023208 0.010000 NO RMS Displacement 0.004744 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.361513 0.000000 3 C 6.949882 4.390914 0.000000 4 C 2.670315 2.121833 5.891487 0.000000 5 C 2.307219 3.518703 7.140506 1.410915 0.000000 6 C 2.224371 2.203724 5.150415 1.397912 2.383099 7 C 6.476972 4.061190 1.522407 5.592700 6.887255 8 C 5.943109 4.681271 2.573660 5.732015 6.865611 9 C 4.409631 3.757134 3.210659 4.383768 5.418098 10 C 4.417495 2.553415 3.362568 3.641863 4.887118 11 N 3.539260 4.286607 8.098046 2.419778 1.352876 12 N 1.338031 4.436278 7.592512 2.377687 1.347659 13 N 1.338794 3.524372 5.762089 2.445277 2.815931 14 N 4.031231 1.312220 5.504160 1.382212 2.558231 15 N 3.564464 1.385272 4.060249 2.206430 3.523471 16 O 6.472436 5.413688 3.767209 6.449755 7.561441 17 O 4.004748 4.641142 4.545514 4.765595 5.544561 18 O 9.766895 5.987325 3.848512 7.846668 9.115446 19 O 8.160186 5.133655 3.111000 6.502674 7.588861 20 O 9.835348 6.916780 3.233129 8.493836 9.682920 21 O 5.696346 2.779352 2.438860 4.469141 5.829161 22 O 7.801153 4.498874 1.442690 6.291028 7.605502 23 P 8.890932 5.619331 2.627729 7.292957 8.520508 24 H 1.087601 5.395763 7.630198 3.757641 3.270394 25 H 5.420215 1.079819 4.051840 3.177211 4.552553 26 H 7.675853 5.458941 1.096382 6.852533 8.046719 27 H 6.234484 3.972115 1.094852 5.209980 6.370156 28 H 7.433310 4.794705 2.137119 6.481989 7.814185 29 H 6.433244 5.497921 2.685595 6.420545 7.472405 30 H 4.258610 3.682549 2.970213 4.151338 5.119108 31 H 4.608156 3.115316 4.250787 4.055781 5.220608 32 H 3.835438 5.265965 9.017700 3.316003 2.037380 33 H 4.348531 4.097308 8.080740 2.626627 2.047676 34 H 7.428902 6.141967 3.905127 7.324069 8.473934 35 H 3.032458 4.360660 5.066963 4.083070 4.705463 36 H 9.315069 5.327677 3.951660 7.238334 8.517411 37 H 8.750516 5.989003 3.809320 7.202112 8.196449 6 7 8 9 10 6 C 0.000000 7 C 4.650659 0.000000 8 C 4.530878 1.543511 0.000000 9 C 3.103081 2.384868 1.535182 0.000000 10 C 2.549064 2.344983 2.373282 1.548527 0.000000 11 N 3.647444 7.963988 8.084425 6.680010 6.056772 12 N 2.681029 7.251782 6.938371 5.414019 5.185891 13 N 1.345726 5.178374 4.644238 3.115931 3.109768 14 N 2.294647 5.308385 5.816412 4.710260 3.668714 15 N 1.378975 3.470765 3.670225 2.521616 1.468345 16 O 5.182467 2.444154 1.416080 2.386264 2.908298 17 O 3.373491 3.645035 2.439042 1.390709 2.486783 18 O 7.706513 4.815473 6.264111 6.802013 6.321411 19 O 6.391664 4.474261 5.578110 5.728586 5.591267 20 O 8.052535 4.568945 5.616645 6.402174 6.528859 21 O 3.655391 1.442461 2.379723 2.378598 1.414862 22 O 5.803541 2.396310 3.803873 4.387076 4.099776 23 P 6.977482 3.913874 5.182735 5.740639 5.581803 24 H 3.212522 7.120221 6.382188 4.884806 5.133859 25 H 3.227092 3.780073 4.721973 4.125462 2.824777 26 H 6.036316 2.160358 2.813760 3.744337 4.213428 27 H 4.545043 2.176144 2.874273 3.008149 3.269874 28 H 5.568260 1.096128 2.186472 3.305472 3.121466 29 H 5.226993 2.212840 1.099087 2.191998 3.345886 30 H 3.020357 2.698532 2.144645 1.104417 2.153259 31 H 2.952025 2.990877 2.836422 2.178129 1.096748 32 H 4.419093 8.868628 8.892713 7.442401 6.905616 33 H 3.999457 7.994030 8.300927 6.987127 6.192226 34 H 6.091750 2.694798 1.949381 3.234922 3.724836 35 H 2.711188 4.271370 3.266860 1.911634 2.660243 36 H 7.199009 4.730559 6.230059 6.613986 5.934355 37 H 7.116595 5.258983 6.254115 6.422374 6.429459 11 12 13 14 15 11 N 0.000000 12 N 2.323779 0.000000 13 N 4.167754 2.410797 0.000000 14 N 3.071387 3.718604 3.589896 0.000000 15 N 4.625720 4.038318 2.456427 2.261519 0.000000 16 O 8.820763 7.551565 5.169861 6.573779 4.354465 17 O 6.883630 5.216932 2.828902 5.406819 3.269968 18 O 9.631781 9.998516 8.732275 6.853047 6.525949 19 O 8.112958 8.352702 7.285877 5.778227 5.513572 20 O 10.393775 10.292683 8.770680 7.847743 6.997919 21 O 6.855966 6.331917 4.425559 4.074620 2.329488 22 O 8.401303 8.269420 6.650661 5.593731 4.591281 23 P 9.171850 9.244923 7.844343 6.527145 5.879279 24 H 4.380437 2.057794 2.060222 5.117886 4.484432 25 H 5.202343 5.513046 4.506518 2.131900 2.143447 26 H 9.033660 8.399378 6.495799 6.549283 5.027389 27 H 7.299263 6.808568 5.147602 4.923923 3.638920 28 H 8.868100 8.212982 6.114343 6.089537 4.321896 29 H 8.687964 7.461199 5.210674 6.567490 4.496737 30 H 6.319879 5.152184 3.097818 4.493361 2.598531 31 H 6.404410 5.431250 3.336425 4.152785 2.097678 32 H 1.009133 2.505017 4.711825 4.069822 5.510077 33 H 1.008787 3.233821 4.770362 2.793365 4.729276 34 H 9.713727 8.499404 6.124073 7.353522 5.182762 35 H 6.055414 4.273629 1.917930 4.916470 2.989876 36 H 8.980037 9.472680 8.309264 6.154317 6.011784 37 H 8.670081 8.920397 7.941852 6.542017 6.334365 16 17 18 19 20 16 O 0.000000 17 O 2.698637 0.000000 18 O 7.175713 8.190023 0.000000 19 O 6.835274 7.057064 2.586311 0.000000 20 O 6.662216 7.692891 2.585082 2.606250 0.000000 21 O 3.030904 3.604128 5.034598 4.702106 5.417310 22 O 4.801092 5.764336 2.469609 2.493918 2.655367 23 P 6.263301 7.107295 1.605850 1.625270 1.473908 24 H 6.816499 4.199833 10.655743 8.987680 10.544583 25 H 5.430396 5.185270 5.127800 4.670024 6.331248 26 H 3.941880 4.944705 4.182392 3.488074 2.862972 27 H 4.229956 4.321644 4.244811 2.805740 3.635352 28 H 2.549744 4.424376 4.736347 4.957107 4.597702 29 H 2.086390 2.882286 6.471062 5.595876 5.373098 30 H 3.317811 2.076236 6.517356 5.069756 5.977822 31 H 2.823320 2.614016 7.087337 6.600418 7.402083 32 H 9.595545 7.510508 10.619808 9.034459 11.326269 33 H 9.052415 7.350356 9.224114 7.864625 10.212763 34 H 0.969683 3.610279 7.116975 7.009853 6.471046 35 H 3.610798 0.985808 8.562245 7.274461 8.208832 36 H 7.103067 7.996355 0.971963 2.786984 3.416588 37 H 7.550335 7.706391 3.105293 0.971956 2.639862 21 22 23 24 25 21 O 0.000000 22 O 2.862312 0.000000 23 P 4.422958 1.609251 0.000000 24 H 6.470384 8.596890 9.693319 0.000000 25 H 2.497877 3.852088 4.967084 6.437775 0.000000 26 H 3.384783 2.078463 2.801982 8.259582 5.148058 27 H 2.687056 2.075548 2.935170 6.926194 3.834916 28 H 2.053010 2.566002 4.056025 8.068293 4.339275 29 H 3.313336 4.059615 5.205062 6.773773 5.558653 30 H 2.769962 4.187509 5.330321 4.774407 4.111449 31 H 2.070712 4.918475 6.468671 5.243506 3.372730 32 H 7.783064 9.373056 10.131237 4.485574 6.198668 33 H 6.818284 8.209659 8.920161 5.267172 4.873026 34 H 3.551953 4.848364 6.235306 7.766910 6.029777 35 H 3.963386 6.212978 7.515611 3.227018 5.079769 36 H 4.668940 2.538796 2.173100 10.252460 4.405485 37 H 5.598478 3.317362 2.158829 9.535234 5.588609 26 27 28 29 30 26 H 0.000000 27 H 1.787452 0.000000 28 H 2.508939 3.060227 0.000000 29 H 2.518555 2.927619 2.780789 0.000000 30 H 3.492288 2.419099 3.759928 2.411448 0.000000 31 H 5.038741 4.303523 3.495831 3.888648 3.045596 32 H 9.925681 8.193121 9.788398 9.466376 7.082985 33 H 9.065302 7.329094 8.839660 8.953262 6.639337 34 H 3.876561 4.556833 2.453492 2.305692 4.052312 35 H 5.577822 4.673739 5.129117 3.731257 2.298300 36 H 4.513169 4.274633 4.698235 6.588057 6.375092 37 H 3.972927 3.453374 5.741724 6.131930 5.677380 31 32 33 34 35 31 H 0.000000 32 H 7.200293 0.000000 33 H 6.555918 1.743454 0.000000 34 H 3.664624 10.510567 9.907018 0.000000 35 H 2.791915 6.624265 6.594930 4.548887 0.000000 36 H 6.656264 9.976889 8.514986 7.139102 8.294190 37 H 7.463669 9.551599 8.443778 7.690172 7.920252 36 37 36 H 0.000000 37 H 3.476555 0.000000 Framework group C1[X(C10H14N5O7P)] Deg. of freedom 105 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.530683 0.411089 -1.031083 2 6 0 1.192711 -1.158119 1.296646 3 6 0 -2.389756 0.682227 -0.452406 4 6 0 3.079449 -1.357176 0.346502 5 6 0 4.325793 -1.731066 -0.198947 6 6 0 2.678311 -0.038121 0.115545 7 6 0 -1.648308 1.627460 0.482747 8 6 0 -0.874410 2.751449 -0.238472 9 6 0 0.494905 2.091857 -0.454576 10 6 0 0.641405 1.297722 0.866720 11 7 0 4.821011 -2.983785 -0.073531 12 7 0 5.040662 -0.817234 -0.884555 13 7 0 3.367310 0.890110 -0.573402 14 7 0 2.136556 -2.045266 1.086769 15 7 0 1.448109 0.078752 0.727522 16 8 0 -0.687795 3.871496 0.607667 17 8 0 1.503565 3.013690 -0.713224 18 8 0 -4.714496 -2.059584 0.922039 19 8 0 -3.185162 -2.241995 -1.155669 20 8 0 -5.246468 -0.647282 -1.176784 21 8 0 -0.662983 0.910562 1.254683 22 8 0 -3.115693 -0.263076 0.360472 23 15 0 -4.179166 -1.239386 -0.350538 24 1 0 5.142036 1.110929 -1.596192 25 1 0 0.276662 -1.327933 1.842562 26 1 0 -3.099743 1.243999 -1.070778 27 1 0 -1.697340 0.136156 -1.101303 28 1 0 -2.371180 2.047631 1.191554 29 1 0 -1.338561 3.040294 -1.191953 30 1 0 0.385045 1.355626 -1.270439 31 1 0 1.094837 1.937375 1.633596 32 1 0 5.768521 -3.159019 -0.373311 33 1 0 4.365534 -3.638897 0.543737 34 1 0 -1.545282 4.309662 0.721732 35 1 0 2.331467 2.487063 -0.808407 36 1 0 -3.995747 -2.349372 1.508670 37 1 0 -3.636738 -2.595178 -1.940551 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3650491 0.1329866 0.1064021 377 basis functions, 724 primitive gaussians, 377 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2221.4873864156 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1531.23464066 A.U. after 9 cycles Convg = 0.6803D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000198144 RMS 0.000033880 Step number 31 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.31D+00 RLast= 2.56D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00164 0.00170 0.00248 0.00304 0.00364 Eigenvalues --- 0.00542 0.00726 0.01319 0.01830 0.02131 Eigenvalues --- 0.02187 0.02232 0.02331 0.02374 0.02744 Eigenvalues --- 0.02861 0.03028 0.03387 0.04160 0.04182 Eigenvalues --- 0.04361 0.04985 0.05125 0.05323 0.05370 Eigenvalues --- 0.05393 0.05530 0.05599 0.05733 0.05937 Eigenvalues --- 0.06072 0.06149 0.06528 0.07281 0.08011 Eigenvalues --- 0.09520 0.10501 0.11622 0.13490 0.13901 Eigenvalues --- 0.14183 0.14405 0.14921 0.15976 0.15995 Eigenvalues --- 0.16002 0.16007 0.16010 0.16118 0.16268 Eigenvalues --- 0.16968 0.17442 0.18799 0.19913 0.21379 Eigenvalues --- 0.21956 0.21986 0.22213 0.23682 0.23945 Eigenvalues --- 0.24585 0.24997 0.25057 0.25379 0.26080 Eigenvalues --- 0.26633 0.27948 0.28241 0.29688 0.33926 Eigenvalues --- 0.34055 0.34137 0.34198 0.34256 0.34300 Eigenvalues --- 0.36942 0.38558 0.39476 0.39952 0.41886 Eigenvalues --- 0.43259 0.44097 0.44713 0.45449 0.48039 Eigenvalues --- 0.49064 0.50284 0.51025 0.51181 0.51827 Eigenvalues --- 0.52366 0.53229 0.54440 0.55404 0.56684 Eigenvalues --- 0.61248 0.63086 0.64702 0.65567 0.71557 Eigenvalues --- 0.77265 0.89655 0.94602 0.99646 1.06485 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.096 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.66105 -0.26684 -1.31294 1.06385 -0.14512 Cosine: 0.755 > 0.500 Length: 1.603 GDIIS step was calculated using 5 of the last 31 vectors. Iteration 1 RMS(Cart)= 0.00424149 RMS(Int)= 0.00000904 Iteration 2 RMS(Cart)= 0.00001119 RMS(Int)= 0.00000574 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000574 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52851 0.00001 -0.00001 0.00000 -0.00000 2.52851 R2 2.52995 0.00002 0.00000 0.00002 0.00002 2.52998 R3 2.05527 -0.00005 0.00003 -0.00004 -0.00002 2.05525 R4 2.47974 0.00004 -0.00009 0.00005 -0.00005 2.47969 R5 2.61778 -0.00005 0.00015 -0.00007 0.00008 2.61787 R6 2.04056 -0.00003 0.00003 -0.00003 0.00001 2.04057 R7 2.87693 -0.00003 0.00000 -0.00005 -0.00004 2.87689 R8 2.72629 -0.00002 0.00014 -0.00003 0.00011 2.72640 R9 2.07186 -0.00001 -0.00002 -0.00001 -0.00003 2.07183 R10 2.06897 0.00001 -0.00001 0.00001 0.00001 2.06898 R11 2.66624 -0.00002 -0.00007 -0.00003 -0.00010 2.66614 R12 2.64167 -0.00000 -0.00005 0.00003 -0.00002 2.64165 R13 2.61200 -0.00002 0.00023 -0.00006 0.00017 2.61217 R14 2.55657 -0.00003 0.00020 0.00014 0.00034 2.55690 R15 2.54671 0.00002 -0.00001 0.00000 -0.00001 2.54670 R16 2.54305 -0.00001 -0.00005 -0.00001 -0.00006 2.54300 R17 2.60589 -0.00007 0.00006 -0.00007 -0.00001 2.60588 R18 2.91681 0.00011 -0.00009 0.00011 0.00003 2.91684 R19 2.72586 -0.00006 -0.00002 -0.00006 -0.00008 2.72578 R20 2.07138 0.00001 0.00002 0.00001 0.00003 2.07141 R21 2.90107 -0.00002 0.00017 -0.00007 0.00009 2.90117 R22 2.67600 -0.00011 -0.00007 -0.00007 -0.00014 2.67587 R23 2.07697 0.00001 0.00005 -0.00001 0.00005 2.07702 R24 2.92629 -0.00003 0.00007 -0.00002 0.00005 2.92634 R25 2.62806 0.00014 0.00027 0.00002 0.00029 2.62835 R26 2.08705 -0.00003 -0.00017 0.00003 -0.00014 2.08690 R27 2.77477 0.00004 0.00002 0.00004 0.00007 2.77483 R28 2.67370 -0.00001 -0.00016 0.00004 -0.00012 2.67358 R29 2.07255 -0.00001 0.00004 -0.00003 0.00001 2.07257 R30 1.90698 -0.00005 0.00012 0.00001 0.00012 1.90711 R31 1.90633 -0.00005 0.00012 0.00001 0.00013 1.90646 R32 1.83243 -0.00000 0.00003 -0.00001 0.00002 1.83246 R33 1.86291 0.00000 -0.00004 0.00000 -0.00004 1.86287 R34 3.03462 0.00020 0.00021 0.00008 0.00028 3.03490 R35 1.83674 -0.00008 0.00028 -0.00011 0.00016 1.83691 R36 3.07132 0.00017 0.00016 0.00006 0.00021 3.07153 R37 1.83673 -0.00010 0.00027 -0.00012 0.00015 1.83688 R38 2.78528 -0.00008 0.00011 -0.00008 0.00004 2.78532 R39 3.04104 0.00013 0.00023 -0.00001 0.00022 3.04126 A1 2.24238 0.00000 0.00003 -0.00003 0.00000 2.24238 A2 2.01902 0.00000 0.00000 0.00001 0.00001 2.01904 A3 2.02178 -0.00000 -0.00004 0.00002 -0.00002 2.02176 A4 1.98813 -0.00001 0.00005 -0.00003 0.00003 1.98815 A5 2.19534 -0.00001 0.00007 -0.00003 0.00004 2.19538 A6 2.09963 0.00002 -0.00013 0.00005 -0.00008 2.09955 A7 1.88156 0.00001 -0.00019 0.00003 -0.00016 1.88139 A8 1.92165 0.00001 0.00014 0.00002 0.00016 1.92181 A9 1.94521 -0.00003 0.00005 -0.00011 -0.00005 1.94515 A10 1.90464 -0.00000 -0.00005 -0.00004 -0.00009 1.90455 A11 1.90219 0.00001 0.00002 0.00013 0.00015 1.90235 A12 1.90797 0.00001 0.00003 -0.00003 0.00000 1.90798 A13 2.02602 0.00002 0.00007 0.00002 0.00008 2.02610 A14 2.31545 -0.00002 -0.00004 0.00001 -0.00003 2.31543 A15 1.94171 -0.00001 -0.00003 -0.00003 -0.00006 1.94166 A16 2.13281 0.00002 0.00009 0.00002 0.00011 2.13293 A17 2.07780 -0.00002 -0.00008 -0.00001 -0.00008 2.07772 A18 2.07245 0.00000 -0.00002 -0.00001 -0.00004 2.07241 A19 2.20002 -0.00000 0.00003 -0.00002 0.00000 2.20002 A20 1.83656 0.00000 0.00006 0.00001 0.00007 1.83663 A21 2.24656 -0.00000 -0.00009 0.00002 -0.00007 2.24649 A22 1.99248 -0.00001 0.00006 -0.00008 -0.00002 1.99246 A23 1.93139 -0.00000 0.00004 0.00004 0.00008 1.93147 A24 1.89023 0.00003 -0.00008 0.00012 0.00004 1.89027 A25 1.84365 -0.00000 0.00001 -0.00008 -0.00007 1.84358 A26 1.93229 -0.00002 0.00012 -0.00007 0.00005 1.93234 A27 1.87018 0.00000 -0.00016 0.00007 -0.00010 1.87009 A28 1.77227 -0.00003 -0.00014 -0.00001 -0.00015 1.77212 A29 1.94212 0.00000 0.00014 -0.00003 0.00011 1.94222 A30 1.96600 0.00001 -0.00002 -0.00001 -0.00002 1.96597 A31 1.88220 0.00001 -0.00001 -0.00001 -0.00001 1.88219 A32 1.94709 0.00001 -0.00002 0.00002 -0.00001 1.94708 A33 1.94567 -0.00000 0.00003 0.00004 0.00007 1.94573 A34 1.75647 0.00001 0.00019 -0.00001 0.00019 1.75666 A35 1.96959 -0.00003 -0.00002 -0.00008 -0.00009 1.96950 A36 1.87725 0.00001 0.00013 0.00001 0.00015 1.87740 A37 2.01530 0.00000 -0.00059 0.00018 -0.00041 2.01489 A38 1.87326 -0.00001 0.00040 -0.00013 0.00027 1.87352 A39 1.95695 0.00002 -0.00005 0.00001 -0.00004 1.95691 A40 1.97885 -0.00003 -0.00038 0.00002 -0.00035 1.97850 A41 1.86197 0.00001 0.00042 -0.00011 0.00031 1.86228 A42 1.91414 -0.00001 -0.00037 0.00015 -0.00022 1.91392 A43 1.88108 -0.00001 0.00009 -0.00001 0.00007 1.88115 A44 1.90003 0.00003 0.00016 -0.00007 0.00010 1.90013 A45 1.92731 0.00001 0.00009 0.00002 0.00011 1.92742 A46 2.06798 -0.00000 -0.00100 0.00015 -0.00090 2.06707 A47 2.08608 0.00000 -0.00095 0.00013 -0.00087 2.08520 A48 2.08626 -0.00001 -0.00104 0.00005 -0.00105 2.08522 A49 2.06693 0.00000 0.00002 0.00002 0.00004 2.06696 A50 1.95317 -0.00001 -0.00007 0.00002 -0.00005 1.95312 A51 1.81292 -0.00001 -0.00002 0.00002 -0.00001 1.81291 A52 1.84536 0.00003 -0.00007 0.00003 -0.00004 1.84532 A53 2.21554 0.00003 0.00029 -0.00005 0.00023 2.21577 A54 2.21750 -0.00006 -0.00051 -0.00005 -0.00056 2.21693 A55 1.88720 0.00002 -0.00012 0.00008 -0.00004 1.88716 A56 1.84727 0.00007 -0.00004 0.00013 0.00010 1.84737 A57 1.96498 -0.00002 0.00001 -0.00008 -0.00007 1.96492 A58 1.91776 0.00000 -0.00007 0.00009 0.00002 1.91779 A59 1.92518 0.00000 -0.00008 0.00008 -0.00001 1.92517 A60 2.07271 -0.00006 -0.00002 -0.00013 -0.00015 2.07256 A61 1.85602 -0.00002 0.00016 -0.00007 0.00009 1.85611 A62 1.99109 0.00000 -0.00006 -0.00004 -0.00010 1.99098 A63 1.75182 0.00001 -0.00006 0.00010 0.00004 1.75187 A64 1.99653 0.00002 0.00007 0.00014 0.00021 1.99674 A65 1.76090 -0.00001 -0.00015 -0.00013 -0.00028 1.76062 A66 2.07430 -0.00001 0.00004 -0.00002 0.00002 2.07432 D1 0.00535 0.00003 0.00001 0.00016 0.00017 0.00552 D2 -3.13607 -0.00003 -0.00000 -0.00028 -0.00028 -3.13635 D3 0.00320 -0.00002 0.00023 -0.00016 0.00007 0.00327 D4 -3.13856 0.00004 0.00023 0.00029 0.00052 -3.13804 D5 0.00970 -0.00001 0.00029 0.00013 0.00041 0.01012 D6 3.13658 -0.00000 -0.00014 -0.00005 -0.00018 3.13640 D7 -0.01400 0.00001 -0.00052 -0.00016 -0.00069 -0.01468 D8 -3.05597 0.00004 0.00255 0.00062 0.00317 -3.05280 D9 3.14142 0.00001 -0.00012 -0.00000 -0.00013 3.14130 D10 0.09945 0.00004 0.00294 0.00079 0.00373 0.10318 D11 -3.09026 -0.00000 0.00015 0.00008 0.00023 -3.09004 D12 1.11599 0.00001 0.00006 0.00020 0.00027 1.11625 D13 -0.92912 -0.00001 0.00028 0.00003 0.00031 -0.92881 D14 -1.01421 0.00000 0.00005 0.00005 0.00010 -1.01410 D15 -3.09114 0.00001 -0.00004 0.00018 0.00014 -3.09100 D16 1.14694 -0.00001 0.00018 0.00001 0.00019 1.14713 D17 1.10617 -0.00000 0.00021 -0.00004 0.00017 1.10634 D18 -0.97077 0.00001 0.00012 0.00009 0.00021 -0.97055 D19 -3.01587 -0.00001 0.00034 -0.00008 0.00026 -3.01561 D20 2.97281 0.00003 0.00226 0.00346 0.00572 2.97853 D21 0.88593 0.00002 0.00224 0.00345 0.00569 0.89162 D22 -1.19655 0.00001 0.00223 0.00342 0.00565 -1.19090 D23 -3.11779 -0.00000 0.00108 -0.00019 0.00089 -3.11690 D24 0.00707 -0.00001 0.00054 -0.00015 0.00040 0.00746 D25 0.02243 0.00000 0.00099 -0.00003 0.00096 0.02339 D26 -3.13589 -0.00000 0.00045 0.00001 0.00047 -3.13543 D27 0.00197 0.00001 -0.00032 0.00016 -0.00016 0.00181 D28 3.13403 0.00000 -0.00044 0.00007 -0.00037 3.13367 D29 -3.13855 0.00001 -0.00025 0.00003 -0.00021 -3.13876 D30 -0.00648 0.00000 -0.00037 -0.00006 -0.00042 -0.00690 D31 3.14118 0.00000 0.00014 -0.00019 -0.00005 3.14113 D32 -0.00173 0.00000 0.00006 -0.00004 0.00002 -0.00171 D33 -2.99829 0.00001 0.00552 -0.00062 0.00489 -2.99340 D34 -0.16832 -0.00002 -0.00561 0.00052 -0.00508 -0.17340 D35 0.15998 0.00002 0.00606 -0.00067 0.00539 0.16537 D36 2.98996 -0.00001 -0.00507 0.00047 -0.00459 2.98537 D37 -0.01039 -0.00001 -0.00041 0.00001 -0.00041 -0.01080 D38 3.11505 -0.00002 -0.00093 0.00005 -0.00088 3.11417 D39 -0.00680 0.00000 -0.00005 -0.00002 -0.00007 -0.00687 D40 -3.13661 0.00001 0.00010 0.00009 0.00019 -3.13642 D41 0.01158 -0.00001 0.00051 0.00012 0.00063 0.01221 D42 3.05341 -0.00003 -0.00251 -0.00067 -0.00317 3.05024 D43 -3.13988 -0.00001 0.00038 0.00003 0.00041 -3.13947 D44 -0.09806 -0.00004 -0.00264 -0.00076 -0.00339 -0.10144 D45 -1.56998 0.00001 0.00104 0.00003 0.00107 -1.56891 D46 2.71433 0.00001 0.00106 0.00006 0.00112 2.71545 D47 0.51473 0.00000 0.00092 0.00004 0.00096 0.51569 D48 0.55599 -0.00000 0.00114 -0.00003 0.00111 0.55710 D49 -1.44289 0.00000 0.00116 0.00000 0.00116 -1.44173 D50 2.64069 -0.00001 0.00102 -0.00002 0.00101 2.64170 D51 2.57486 -0.00001 0.00101 -0.00002 0.00099 2.57585 D52 0.57598 -0.00000 0.00104 0.00000 0.00104 0.57702 D53 -1.62362 -0.00001 0.00090 -0.00001 0.00088 -1.62274 D54 1.95390 -0.00002 -0.00239 0.00008 -0.00231 1.95159 D55 -0.21098 -0.00001 -0.00250 0.00021 -0.00229 -0.21327 D56 -2.27189 0.00002 -0.00256 0.00029 -0.00227 -2.27416 D57 -0.65840 0.00001 0.00050 -0.00017 0.00033 -0.65807 D58 -2.81628 0.00001 0.00110 -0.00035 0.00075 -2.81553 D59 1.29930 0.00000 0.00107 -0.00031 0.00075 1.30005 D60 1.38453 -0.00000 0.00059 -0.00021 0.00038 1.38491 D61 -0.77334 0.00000 0.00118 -0.00039 0.00079 -0.77255 D62 -2.94095 -0.00001 0.00115 -0.00036 0.00080 -2.94015 D63 -2.75650 0.00001 0.00061 -0.00016 0.00045 -2.75605 D64 1.36880 0.00001 0.00120 -0.00034 0.00086 1.36967 D65 -0.79880 0.00000 0.00117 -0.00031 0.00087 -0.79793 D66 -1.24649 -0.00001 0.00297 0.00023 0.00319 -1.24330 D67 3.10732 0.00002 0.00307 0.00026 0.00333 3.11065 D68 0.96430 0.00000 0.00308 0.00022 0.00330 0.96760 D69 2.63043 -0.00001 -0.00173 0.00019 -0.00154 2.62889 D70 0.56260 0.00001 -0.00190 0.00027 -0.00163 0.56097 D71 -1.52497 -0.00000 -0.00205 0.00023 -0.00182 -1.52679 D72 -1.52678 -0.00003 -0.00193 0.00019 -0.00174 -1.52852 D73 2.68857 -0.00001 -0.00209 0.00027 -0.00183 2.68674 D74 0.60100 -0.00003 -0.00225 0.00023 -0.00202 0.59898 D75 0.66966 -0.00002 -0.00209 0.00023 -0.00187 0.66779 D76 -1.39817 0.00000 -0.00226 0.00030 -0.00196 -1.40013 D77 2.79745 -0.00001 -0.00241 0.00027 -0.00215 2.79530 D78 3.11427 -0.00001 0.00073 -0.00035 0.00038 3.11465 D79 1.10717 -0.00001 0.00089 -0.00041 0.00048 1.10765 D80 -1.04575 -0.00000 0.00086 -0.00038 0.00047 -1.04528 D81 -2.42360 -0.00003 -0.00091 -0.00063 -0.00154 -2.42514 D82 0.83823 -0.00000 0.00275 0.00032 0.00307 0.84131 D83 -0.36683 -0.00004 -0.00056 -0.00076 -0.00132 -0.36815 D84 2.89500 -0.00001 0.00311 0.00019 0.00330 2.89829 D85 1.72395 -0.00002 -0.00031 -0.00078 -0.00109 1.72286 D86 -1.29740 0.00002 0.00336 0.00016 0.00352 -1.29388 D87 -0.22497 0.00001 0.00276 -0.00029 0.00248 -0.22250 D88 -2.35570 0.00004 0.00292 -0.00024 0.00268 -2.35303 D89 1.85405 0.00001 0.00262 -0.00016 0.00246 1.85651 D90 1.04425 -0.00003 0.00043 -0.00137 -0.00094 1.04331 D91 -3.02157 -0.00002 0.00061 -0.00128 -0.00067 -3.02224 D92 -0.78321 -0.00001 0.00057 -0.00125 -0.00068 -0.78388 D93 1.79857 -0.00002 -0.00072 -0.00179 -0.00251 1.79606 D94 -0.41553 -0.00003 -0.00081 -0.00178 -0.00260 -0.41813 D95 -2.66373 -0.00002 -0.00079 -0.00175 -0.00254 -2.66627 D96 -3.13236 -0.00003 -0.00014 -0.00044 -0.00057 -3.13294 D97 1.24741 -0.00001 -0.00025 -0.00036 -0.00060 1.24681 D98 -0.94969 -0.00002 -0.00024 -0.00042 -0.00066 -0.95036 Item Value Threshold Converged? Maximum Force 0.000198 0.002500 YES RMS Force 0.000034 0.001667 YES Maximum Displacement 0.024624 0.010000 NO RMS Displacement 0.004244 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.361462 0.000000 3 C 6.948484 4.388407 0.000000 4 C 2.670230 2.121880 5.889802 0.000000 5 C 2.307241 3.518688 7.139219 1.410863 0.000000 6 C 2.224320 2.203721 5.148246 1.397900 2.383106 7 C 6.476786 4.060696 1.522384 5.592599 6.887317 8 C 5.943453 4.681393 2.573635 5.732462 6.866215 9 C 4.409920 3.757474 3.209819 4.384336 5.418771 10 C 4.416904 2.553631 3.361320 3.641677 4.886806 11 N 3.539416 4.286795 8.096927 2.419962 1.353055 12 N 1.338030 4.436220 7.591376 2.377580 1.347655 13 N 1.338806 3.524332 5.760131 2.445244 2.815983 14 N 4.031228 1.312196 5.502331 1.382303 2.558252 15 N 3.564399 1.385315 4.057013 2.206475 3.523484 16 O 6.472650 5.414197 3.767409 6.450197 7.561838 17 O 4.005413 4.641735 4.545066 4.766393 5.545450 18 O 9.762243 5.981015 3.848762 7.840770 9.109602 19 O 8.146812 5.116668 3.110344 6.486363 7.573048 20 O 9.827937 6.908517 3.233413 8.484802 9.673408 21 O 5.696419 2.779993 2.438877 4.469744 5.829744 22 O 7.799840 4.496293 1.442750 6.289375 7.604220 23 P 8.884152 5.610622 2.627765 7.284579 8.512221 24 H 1.087592 5.395701 7.629108 3.757547 3.270406 25 H 5.420155 1.079822 4.048912 3.177274 4.552558 26 H 7.674361 5.456394 1.096365 6.850682 8.045242 27 H 6.232353 3.968493 1.094856 5.207380 6.368137 28 H 7.433516 4.794751 2.137144 6.482273 7.814543 29 H 6.433857 5.497790 2.685805 6.421038 7.473232 30 H 4.258870 3.683070 2.969667 4.152231 5.120202 31 H 4.605573 3.115199 4.250673 4.054023 5.218327 32 H 3.835078 5.265618 9.017390 3.315624 2.037061 33 H 4.348176 4.097271 8.080459 2.626457 2.047387 34 H 7.429264 6.140791 3.904717 7.323577 8.473722 35 H 3.033213 4.361688 5.066276 4.084216 4.706603 36 H 9.311516 5.322186 3.952030 7.233836 8.513239 37 H 8.735224 5.970482 3.810078 7.183104 8.177308 6 7 8 9 10 6 C 0.000000 7 C 4.650198 0.000000 8 C 4.531017 1.543526 0.000000 9 C 3.103296 2.384772 1.535232 0.000000 10 C 2.548735 2.344890 2.373523 1.548552 0.000000 11 N 3.647644 7.964285 8.085240 6.680892 6.056747 12 N 2.680973 7.251809 6.938931 5.414573 5.185376 13 N 1.345697 5.177864 4.644271 3.115898 3.109183 14 N 2.294668 5.308250 5.816828 4.710865 3.668745 15 N 1.378972 3.469723 3.669879 2.521373 1.468379 16 O 5.182866 2.444196 1.416007 2.386237 2.908756 17 O 3.374166 3.644944 2.439135 1.390863 2.486615 18 O 7.701288 4.815963 6.264639 6.800769 6.319236 19 O 6.376699 4.471488 5.575645 5.721953 5.581430 20 O 8.044919 4.571631 5.619326 6.400856 6.527010 21 O 3.655580 1.442421 2.379645 2.378842 1.414797 22 O 5.801526 2.396195 3.803808 4.386519 4.098753 23 P 6.969926 3.914332 5.183244 5.738286 5.578215 24 H 3.212461 7.120106 6.382566 4.885053 5.133187 25 H 3.227074 3.779331 4.721862 4.125622 2.825170 26 H 6.034067 2.160437 2.813813 3.743424 4.212412 27 H 4.541792 2.176088 2.874274 3.006927 3.267740 28 H 5.568357 1.096146 2.186535 3.305689 3.122108 29 H 5.227068 2.212857 1.099113 2.192056 3.346032 30 H 3.020420 2.698925 2.144744 1.104341 2.153426 31 H 2.950397 2.991956 2.837520 2.177997 1.096755 32 H 4.418688 8.868896 8.893436 7.443130 6.904796 33 H 3.999229 7.994506 8.301790 6.988033 6.191815 34 H 6.091458 2.693337 1.949300 3.234950 3.724095 35 H 2.712274 4.271395 3.266994 1.911822 2.660282 36 H 7.194709 4.730045 6.229684 6.612638 5.931725 37 H 7.100070 5.257986 6.253678 6.416666 6.420139 11 12 13 14 15 11 N 0.000000 12 N 2.323904 0.000000 13 N 4.167969 2.410810 0.000000 14 N 3.071601 3.718593 3.589906 0.000000 15 N 4.625937 4.038265 2.456355 2.261557 0.000000 16 O 8.821389 7.551827 5.170096 6.574261 4.354920 17 O 6.884710 5.217728 2.829456 5.407594 3.270364 18 O 9.625407 9.993324 8.727729 6.846457 6.520408 19 O 8.096435 8.338300 7.272595 5.760768 5.498074 20 O 10.383061 10.284069 8.763956 7.838276 6.990610 21 O 6.856902 6.332254 4.425433 4.075392 2.329527 22 O 8.400169 8.268309 6.648886 5.591815 4.588321 23 P 9.162936 9.237448 7.837702 6.518107 5.871339 24 H 4.380561 2.057795 2.060213 5.117874 4.484350 25 H 5.202554 5.512997 4.506449 2.131902 2.143444 26 H 9.032260 8.398109 6.493764 6.547278 5.024201 27 H 7.297438 6.806779 5.144716 4.921188 3.634301 28 H 8.868666 8.213302 6.114380 6.089755 4.321708 29 H 8.688961 7.462104 5.210762 6.567852 4.496010 30 H 6.321208 5.153053 3.097375 4.494424 2.597774 31 H 6.402516 5.428547 3.334321 4.151730 2.097782 32 H 1.009197 2.504698 4.711456 4.069566 5.509709 33 H 1.008855 3.233456 4.770081 2.793405 4.729171 34 H 9.713581 8.499536 6.124280 7.352548 5.181944 35 H 6.056729 4.274552 1.918780 4.917648 2.990740 36 H 8.975756 9.468969 8.305509 6.149120 6.006836 37 H 8.649237 8.903172 7.927332 6.521732 6.318049 16 17 18 19 20 16 O 0.000000 17 O 2.698250 0.000000 18 O 7.177027 8.189008 0.000000 19 O 6.832981 7.050758 2.586606 0.000000 20 O 6.667553 7.692379 2.585138 2.606542 0.000000 21 O 3.030177 3.603870 5.034031 4.695586 5.417923 22 O 4.801163 5.763977 2.469855 2.493803 2.655498 23 P 6.264967 7.105418 1.605999 1.625383 1.473927 24 H 6.816614 4.200392 10.651656 8.975608 10.538018 25 H 5.430863 5.185691 5.120977 4.652900 6.323213 26 H 3.942559 4.944348 4.183614 3.491354 2.865605 27 H 4.229899 4.320926 4.243784 2.802440 3.631666 28 H 2.550203 4.424542 4.737820 4.955959 4.603384 29 H 2.086393 2.882744 6.471970 5.595938 5.375962 30 H 3.317709 2.076284 6.516108 5.063408 5.974306 31 H 2.825006 2.612892 7.086557 6.591261 7.402900 32 H 9.595416 7.511110 10.614457 9.020089 11.316953 33 H 9.052590 7.351089 9.218572 7.849438 10.203312 34 H 0.969695 3.610810 7.117445 7.008680 6.477876 35 H 3.610632 0.985790 8.560501 7.266239 8.206438 36 H 7.102547 7.994981 0.972049 2.786860 3.416728 37 H 7.550481 7.701105 3.104531 0.972037 2.640764 21 22 23 24 25 21 O 0.000000 22 O 2.862365 0.000000 23 P 4.421555 1.609367 0.000000 24 H 6.470336 8.595857 9.687315 0.000000 25 H 2.498502 3.848859 4.958052 6.437698 0.000000 26 H 3.384833 2.078434 2.804159 8.258455 5.145131 27 H 2.686961 2.075714 2.932679 6.924505 3.830967 28 H 2.052919 2.565738 4.058180 8.068525 4.339115 29 H 3.313483 4.059680 5.206318 6.774558 5.558146 30 H 2.771392 4.187516 5.327375 4.774607 4.111749 31 H 2.070737 4.918546 6.466749 5.240744 3.373542 32 H 7.783447 9.372682 10.123687 4.485230 6.198378 33 H 6.819090 8.209348 8.912336 5.266779 4.873099 34 H 3.549283 4.847053 6.237228 7.767598 6.028136 35 H 3.963565 6.212534 7.512487 3.227444 5.080648 36 H 4.667537 2.539277 2.173253 10.249338 4.399104 37 H 5.592937 3.317883 2.159004 9.521560 5.570373 26 27 28 29 30 26 H 0.000000 27 H 1.787442 0.000000 28 H 2.509155 3.060214 0.000000 29 H 2.518636 2.928256 2.780522 0.000000 30 H 3.491116 2.418286 3.760359 2.411331 0.000000 31 H 5.039129 4.302078 3.498181 3.889602 3.045332 32 H 9.925295 8.192534 9.788680 9.467779 7.084827 33 H 9.064865 7.328434 8.840186 8.954612 6.641353 34 H 3.877339 4.556628 2.451545 2.306778 4.052446 35 H 5.577063 4.672581 5.129493 3.731538 2.298262 36 H 4.514248 4.274745 4.697772 6.588361 6.374700 37 H 3.978455 3.450695 5.742760 6.134417 5.671273 31 32 33 34 35 31 H 0.000000 32 H 7.196788 0.000000 33 H 6.553198 1.743036 0.000000 34 H 3.665173 10.509903 9.906193 0.000000 35 H 2.790507 6.625000 6.595883 4.549361 0.000000 36 H 6.654246 9.973439 8.511401 7.137059 8.292534 37 H 7.455177 9.533154 8.424248 7.692225 7.912295 36 37 36 H 0.000000 37 H 3.475230 0.000000 Framework group C1[X(C10H14N5O7P)] Deg. of freedom 105 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.528730 0.409760 -1.030559 2 6 0 1.188794 -1.157510 1.295563 3 6 0 -2.390193 0.684710 -0.452347 4 6 0 3.076126 -1.357511 0.346694 5 6 0 4.322707 -1.732012 -0.197656 6 6 0 2.675357 -0.038537 0.114708 7 6 0 -1.649350 1.630559 0.482626 8 6 0 -0.875128 2.754157 -0.238885 9 6 0 0.493823 2.093746 -0.455139 10 6 0 0.640140 1.299207 0.865963 11 7 0 4.817279 -2.985161 -0.072062 12 7 0 5.038384 -0.818566 -0.882928 13 7 0 3.365017 0.889215 -0.574165 14 7 0 2.132561 -2.044979 1.086853 15 7 0 1.444551 0.078841 0.725367 16 8 0 -0.687722 3.874195 0.606971 17 8 0 1.503162 3.015242 -0.713172 18 8 0 -4.711890 -2.060167 0.921821 19 8 0 -3.172895 -2.243820 -1.149000 20 8 0 -5.240005 -0.656398 -1.183758 21 8 0 -0.664369 0.914335 1.255553 22 8 0 -3.116714 -0.259887 0.360937 23 15 0 -4.174019 -1.242178 -0.351294 24 1 0 5.140880 1.109336 -1.595113 25 1 0 0.272276 -1.326783 1.840868 26 1 0 -3.099834 1.245911 -1.071605 27 1 0 -1.697311 0.138186 -1.100372 28 1 0 -2.372615 2.051079 1.190854 29 1 0 -1.339341 3.043024 -1.192358 30 1 0 0.383760 1.358031 -1.271337 31 1 0 1.095769 1.938047 1.632225 32 1 0 5.766540 -3.158960 -0.367318 33 1 0 4.362919 -3.638258 0.548268 34 1 0 -1.545534 4.311089 0.723554 35 1 0 2.330748 2.488249 -0.808888 36 1 0 -3.994443 -2.346143 1.512047 37 1 0 -3.620639 -2.602994 -1.933460 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3645965 0.1332210 0.1065087 377 basis functions, 724 primitive gaussians, 377 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2221.8042735324 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1531.23464257 A.U. after 9 cycles Convg = 0.9332D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000172483 RMS 0.000029476 Step number 32 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.45D+00 RLast= 2.06D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00169 0.00194 0.00222 0.00306 0.00341 Eigenvalues --- 0.00534 0.00615 0.01319 0.01836 0.02132 Eigenvalues --- 0.02193 0.02232 0.02329 0.02375 0.02754 Eigenvalues --- 0.02870 0.03044 0.03399 0.04145 0.04168 Eigenvalues --- 0.04361 0.04973 0.05128 0.05318 0.05371 Eigenvalues --- 0.05399 0.05522 0.05604 0.05736 0.05941 Eigenvalues --- 0.06083 0.06163 0.06358 0.07289 0.07791 Eigenvalues --- 0.09437 0.10538 0.11610 0.13522 0.13887 Eigenvalues --- 0.14182 0.14404 0.14826 0.15946 0.15996 Eigenvalues --- 0.16001 0.16007 0.16010 0.16099 0.16352 Eigenvalues --- 0.16970 0.17472 0.18593 0.20119 0.21406 Eigenvalues --- 0.21971 0.22025 0.22405 0.23396 0.23939 Eigenvalues --- 0.24531 0.24991 0.25014 0.25317 0.25612 Eigenvalues --- 0.26086 0.27988 0.28152 0.29476 0.33993 Eigenvalues --- 0.34040 0.34063 0.34195 0.34256 0.34297 Eigenvalues --- 0.36368 0.38544 0.39562 0.39901 0.41325 Eigenvalues --- 0.43225 0.44097 0.44635 0.44827 0.47540 Eigenvalues --- 0.49550 0.50379 0.51059 0.51182 0.51876 Eigenvalues --- 0.52416 0.53234 0.54372 0.55413 0.57186 Eigenvalues --- 0.61248 0.63189 0.63384 0.64970 0.70791 Eigenvalues --- 0.77226 0.88930 0.94235 0.99490 1.07326 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.359 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.36665 -1.74880 -0.49277 1.64892 -0.77400 Cosine: 0.619 > 0.500 Length: 2.434 GDIIS step was calculated using 5 of the last 32 vectors. Iteration 1 RMS(Cart)= 0.00248216 RMS(Int)= 0.00000457 Iteration 2 RMS(Cart)= 0.00000453 RMS(Int)= 0.00000387 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000387 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52851 0.00001 0.00001 -0.00001 0.00001 2.52852 R2 2.52998 0.00002 0.00005 -0.00000 0.00004 2.53002 R3 2.05525 -0.00004 -0.00011 0.00001 -0.00011 2.05514 R4 2.47969 0.00005 0.00009 -0.00000 0.00008 2.47978 R5 2.61787 -0.00008 -0.00015 -0.00000 -0.00015 2.61772 R6 2.04057 -0.00003 -0.00006 0.00001 -0.00005 2.04052 R7 2.87689 -0.00002 -0.00012 0.00001 -0.00011 2.87678 R8 2.72640 -0.00005 -0.00001 -0.00004 -0.00005 2.72635 R9 2.07183 -0.00000 -0.00003 0.00002 -0.00002 2.07181 R10 2.06898 0.00000 0.00003 -0.00001 0.00002 2.06900 R11 2.66614 -0.00001 -0.00006 0.00000 -0.00006 2.66609 R12 2.64165 0.00001 0.00005 0.00000 0.00005 2.64170 R13 2.61217 -0.00006 -0.00007 -0.00001 -0.00008 2.61209 R14 2.55690 -0.00005 0.00019 -0.00016 0.00003 2.55694 R15 2.54670 0.00002 0.00003 -0.00002 0.00002 2.54672 R16 2.54300 0.00001 -0.00000 0.00000 -0.00000 2.54300 R17 2.60588 -0.00006 -0.00013 0.00002 -0.00011 2.60577 R18 2.91684 0.00009 0.00044 0.00004 0.00048 2.91732 R19 2.72578 -0.00005 -0.00020 -0.00002 -0.00022 2.72556 R20 2.07141 -0.00000 0.00001 -0.00001 0.00000 2.07142 R21 2.90117 -0.00004 -0.00007 -0.00006 -0.00013 2.90104 R22 2.67587 -0.00009 -0.00031 -0.00001 -0.00032 2.67555 R23 2.07702 0.00000 0.00002 -0.00000 0.00002 2.07704 R24 2.92634 -0.00002 -0.00005 -0.00001 -0.00006 2.92628 R25 2.62835 0.00005 0.00021 -0.00001 0.00020 2.62855 R26 2.08690 -0.00001 -0.00008 0.00000 -0.00007 2.08683 R27 2.77483 0.00004 0.00017 0.00002 0.00019 2.77502 R28 2.67358 0.00000 -0.00005 -0.00001 -0.00006 2.67352 R29 2.07257 -0.00002 -0.00005 -0.00000 -0.00005 2.07251 R30 1.90711 -0.00007 -0.00001 -0.00006 -0.00007 1.90704 R31 1.90646 -0.00007 -0.00001 -0.00005 -0.00007 1.90639 R32 1.83246 -0.00001 -0.00001 -0.00001 -0.00002 1.83244 R33 1.86287 -0.00001 -0.00005 0.00000 -0.00005 1.86283 R34 3.03490 0.00011 0.00032 0.00002 0.00033 3.03523 R35 1.83691 -0.00015 -0.00016 -0.00003 -0.00019 1.83671 R36 3.07153 0.00010 0.00029 0.00000 0.00029 3.07182 R37 1.83688 -0.00017 -0.00019 -0.00004 -0.00023 1.83666 R38 2.78532 -0.00012 -0.00013 -0.00003 -0.00016 2.78516 R39 3.04126 0.00005 0.00021 -0.00003 0.00017 3.04144 A1 2.24238 -0.00000 -0.00000 0.00000 0.00000 2.24239 A2 2.01904 0.00000 0.00000 0.00000 0.00001 2.01904 A3 2.02176 0.00000 -0.00000 -0.00000 -0.00001 2.02176 A4 1.98815 -0.00001 -0.00003 0.00000 -0.00003 1.98813 A5 2.19538 -0.00001 -0.00009 -0.00002 -0.00010 2.19527 A6 2.09955 0.00002 0.00011 0.00002 0.00013 2.09968 A7 1.88139 0.00003 0.00009 0.00002 0.00011 1.88151 A8 1.92181 -0.00000 0.00005 0.00004 0.00009 1.92189 A9 1.94515 -0.00002 -0.00023 -0.00000 -0.00024 1.94492 A10 1.90455 -0.00001 -0.00002 -0.00002 -0.00004 1.90450 A11 1.90235 -0.00000 0.00014 -0.00001 0.00013 1.90248 A12 1.90798 0.00000 -0.00002 -0.00002 -0.00004 1.90793 A13 2.02610 0.00001 0.00010 -0.00006 0.00004 2.02614 A14 2.31543 -0.00000 -0.00006 0.00003 -0.00003 2.31539 A15 1.94166 -0.00000 -0.00004 0.00003 -0.00001 1.94165 A16 2.13293 0.00000 0.00010 -0.00006 0.00004 2.13296 A17 2.07772 -0.00000 -0.00008 0.00007 -0.00001 2.07771 A18 2.07241 0.00000 -0.00002 -0.00001 -0.00003 2.07239 A19 2.20002 -0.00000 -0.00004 0.00002 -0.00002 2.20000 A20 1.83663 -0.00000 0.00001 -0.00004 -0.00003 1.83660 A21 2.24649 0.00000 0.00003 0.00002 0.00005 2.24654 A22 1.99246 -0.00001 -0.00014 0.00001 -0.00013 1.99233 A23 1.93147 0.00001 0.00014 0.00006 0.00020 1.93166 A24 1.89027 0.00002 0.00035 -0.00003 0.00032 1.89059 A25 1.84358 -0.00001 -0.00009 0.00004 -0.00005 1.84353 A26 1.93234 -0.00001 -0.00029 -0.00003 -0.00031 1.93202 A27 1.87009 0.00000 0.00003 -0.00006 -0.00003 1.87006 A28 1.77212 -0.00002 -0.00009 -0.00003 -0.00011 1.77201 A29 1.94222 -0.00000 -0.00003 0.00003 -0.00000 1.94222 A30 1.96597 0.00000 -0.00007 -0.00000 -0.00007 1.96590 A31 1.88219 0.00000 0.00008 -0.00001 0.00007 1.88227 A32 1.94708 0.00001 -0.00006 -0.00001 -0.00006 1.94702 A33 1.94573 0.00000 0.00014 0.00002 0.00016 1.94589 A34 1.75666 0.00001 0.00024 0.00000 0.00025 1.75691 A35 1.96950 -0.00002 -0.00020 0.00007 -0.00013 1.96937 A36 1.87740 0.00001 0.00015 -0.00006 0.00009 1.87749 A37 2.01489 0.00000 -0.00003 0.00001 -0.00001 2.01488 A38 1.87352 -0.00001 -0.00006 0.00001 -0.00005 1.87347 A39 1.95691 0.00000 -0.00006 -0.00004 -0.00010 1.95681 A40 1.97850 -0.00003 -0.00026 -0.00002 -0.00028 1.97821 A41 1.86228 0.00000 0.00006 0.00001 0.00007 1.86235 A42 1.91392 0.00001 0.00016 0.00011 0.00027 1.91419 A43 1.88115 0.00001 0.00004 -0.00002 0.00002 1.88117 A44 1.90013 0.00000 -0.00007 -0.00002 -0.00009 1.90004 A45 1.92742 -0.00000 0.00008 -0.00006 0.00002 1.92744 A46 2.06707 -0.00000 -0.00021 0.00003 -0.00015 2.06693 A47 2.08520 0.00000 -0.00022 0.00006 -0.00013 2.08508 A48 2.08522 -0.00000 -0.00042 0.00017 -0.00022 2.08500 A49 2.06696 0.00000 0.00004 -0.00004 0.00001 2.06697 A50 1.95312 -0.00000 -0.00002 0.00001 -0.00001 1.95311 A51 1.81291 -0.00001 -0.00000 -0.00001 -0.00002 1.81289 A52 1.84532 0.00003 0.00006 0.00001 0.00007 1.84539 A53 2.21577 0.00000 0.00003 -0.00012 -0.00009 2.21568 A54 2.21693 -0.00003 -0.00034 0.00006 -0.00028 2.21665 A55 1.88716 0.00002 0.00018 -0.00002 0.00016 1.88732 A56 1.84737 0.00000 -0.00002 -0.00010 -0.00012 1.84724 A57 1.96492 -0.00003 -0.00024 -0.00002 -0.00026 1.96466 A58 1.91779 0.00000 0.00005 0.00005 0.00010 1.91788 A59 1.92517 0.00001 0.00017 -0.00004 0.00013 1.92530 A60 2.07256 -0.00007 -0.00037 -0.00001 -0.00039 2.07217 A61 1.85611 -0.00002 -0.00015 0.00001 -0.00014 1.85597 A62 1.99098 0.00000 0.00001 -0.00003 -0.00002 1.99096 A63 1.75187 0.00001 0.00008 0.00003 0.00011 1.75197 A64 1.99674 0.00001 0.00020 0.00004 0.00024 1.99698 A65 1.76062 -0.00000 -0.00014 -0.00009 -0.00023 1.76038 A66 2.07432 -0.00001 -0.00003 0.00003 -0.00000 2.07432 D1 0.00552 0.00002 0.00041 -0.00016 0.00025 0.00577 D2 -3.13635 -0.00002 -0.00056 0.00019 -0.00037 -3.13672 D3 0.00327 -0.00001 -0.00028 0.00009 -0.00019 0.00308 D4 -3.13804 0.00002 0.00069 -0.00026 0.00043 -3.13761 D5 0.01012 -0.00001 0.00011 0.00006 0.00017 0.01029 D6 3.13640 -0.00000 -0.00012 -0.00002 -0.00014 3.13626 D7 -0.01468 0.00001 -0.00020 -0.00011 -0.00031 -0.01499 D8 -3.05280 0.00002 0.00226 0.00034 0.00260 -3.05020 D9 3.14130 0.00000 0.00001 -0.00003 -0.00002 3.14128 D10 0.10318 0.00002 0.00248 0.00041 0.00289 0.10607 D11 -3.09004 -0.00000 0.00026 -0.00011 0.00014 -3.08989 D12 1.11625 0.00001 0.00038 -0.00022 0.00016 1.11641 D13 -0.92881 -0.00001 0.00005 -0.00016 -0.00011 -0.92892 D14 -1.01410 0.00000 0.00031 -0.00011 0.00021 -1.01390 D15 -3.09100 0.00002 0.00043 -0.00021 0.00022 -3.09077 D16 1.14713 -0.00000 0.00011 -0.00015 -0.00004 1.14708 D17 1.10634 -0.00001 0.00016 -0.00011 0.00005 1.10639 D18 -0.97055 0.00001 0.00028 -0.00021 0.00007 -0.97049 D19 -3.01561 -0.00001 -0.00005 -0.00015 -0.00020 -3.01581 D20 2.97853 0.00001 0.00326 0.00102 0.00428 2.98281 D21 0.89162 -0.00000 0.00316 0.00098 0.00413 0.89575 D22 -1.19090 -0.00000 0.00311 0.00102 0.00413 -1.18676 D23 -3.11690 -0.00000 0.00014 -0.00003 0.00011 -3.11679 D24 0.00746 -0.00001 -0.00009 0.00003 -0.00006 0.00740 D25 0.02339 0.00000 0.00042 -0.00006 0.00036 0.02376 D26 -3.13543 -0.00000 0.00019 -0.00001 0.00019 -3.13524 D27 0.00181 0.00001 0.00022 -0.00010 0.00012 0.00193 D28 3.13367 0.00001 0.00007 -0.00010 -0.00003 3.13364 D29 -3.13876 0.00001 -0.00000 -0.00007 -0.00008 -3.13884 D30 -0.00690 0.00000 -0.00015 -0.00007 -0.00023 -0.00713 D31 3.14113 -0.00000 -0.00024 0.00004 -0.00020 3.14094 D32 -0.00171 0.00000 0.00003 0.00001 0.00004 -0.00167 D33 -2.99340 0.00000 0.00114 -0.00047 0.00067 -2.99274 D34 -0.17340 -0.00001 -0.00149 0.00044 -0.00106 -0.17446 D35 0.16537 0.00001 0.00137 -0.00053 0.00085 0.16621 D36 2.98537 -0.00001 -0.00126 0.00038 -0.00088 2.98449 D37 -0.01080 -0.00001 -0.00019 0.00009 -0.00010 -0.01090 D38 3.11417 -0.00001 -0.00041 0.00014 -0.00027 3.11390 D39 -0.00687 -0.00000 -0.00005 0.00005 -0.00000 -0.00687 D40 -3.13642 0.00000 0.00014 0.00004 0.00018 -3.13624 D41 0.01221 -0.00001 0.00021 0.00010 0.00031 0.01252 D42 3.05024 -0.00002 -0.00223 -0.00036 -0.00259 3.04764 D43 -3.13947 -0.00001 0.00004 0.00011 0.00015 -3.13932 D44 -0.10144 -0.00002 -0.00239 -0.00036 -0.00275 -0.10419 D45 -1.56891 -0.00000 0.00015 -0.00016 -0.00002 -1.56892 D46 2.71545 -0.00000 0.00011 -0.00015 -0.00004 2.71541 D47 0.51569 -0.00000 -0.00001 -0.00019 -0.00020 0.51550 D48 0.55710 -0.00000 0.00016 -0.00005 0.00011 0.55721 D49 -1.44173 0.00000 0.00013 -0.00004 0.00009 -1.44164 D50 2.64170 -0.00000 0.00001 -0.00008 -0.00007 2.64163 D51 2.57585 -0.00001 0.00001 -0.00012 -0.00011 2.57574 D52 0.57702 -0.00001 -0.00003 -0.00011 -0.00013 0.57689 D53 -1.62274 -0.00001 -0.00014 -0.00014 -0.00029 -1.62302 D54 1.95159 -0.00001 -0.00089 0.00019 -0.00070 1.95089 D55 -0.21327 0.00000 -0.00074 0.00012 -0.00062 -0.21389 D56 -2.27416 0.00002 -0.00037 0.00016 -0.00022 -2.27438 D57 -0.65807 0.00000 0.00035 -0.00001 0.00034 -0.65773 D58 -2.81553 0.00000 0.00033 -0.00006 0.00027 -2.81526 D59 1.30005 0.00000 0.00044 -0.00001 0.00043 1.30048 D60 1.38491 -0.00000 0.00031 0.00001 0.00032 1.38523 D61 -0.77255 -0.00001 0.00029 -0.00005 0.00025 -0.77230 D62 -2.94015 -0.00001 0.00040 0.00000 0.00040 -2.93975 D63 -2.75605 0.00001 0.00051 0.00002 0.00053 -2.75553 D64 1.36967 0.00000 0.00049 -0.00004 0.00045 1.37012 D65 -0.79793 0.00000 0.00060 0.00001 0.00061 -0.79732 D66 -1.24330 -0.00001 0.00083 -0.00073 0.00010 -1.24319 D67 3.11065 0.00000 0.00090 -0.00070 0.00020 3.11085 D68 0.96760 -0.00001 0.00083 -0.00070 0.00013 0.96773 D69 2.62889 0.00001 -0.00082 0.00007 -0.00075 2.62814 D70 0.56097 0.00001 -0.00076 0.00010 -0.00065 0.56031 D71 -1.52679 0.00000 -0.00098 0.00011 -0.00087 -1.52766 D72 -1.52852 -0.00000 -0.00091 0.00017 -0.00075 -1.52927 D73 2.68674 -0.00000 -0.00085 0.00020 -0.00065 2.68609 D74 0.59898 -0.00001 -0.00107 0.00021 -0.00086 0.59812 D75 0.66779 -0.00000 -0.00106 0.00013 -0.00093 0.66686 D76 -1.40013 -0.00000 -0.00100 0.00016 -0.00084 -1.40097 D77 2.79530 -0.00001 -0.00122 0.00017 -0.00105 2.79425 D78 3.11465 -0.00000 0.00018 0.00054 0.00072 3.11537 D79 1.10765 -0.00001 0.00002 0.00048 0.00050 1.10815 D80 -1.04528 -0.00000 0.00018 0.00049 0.00066 -1.04461 D81 -2.42514 -0.00002 -0.00154 -0.00072 -0.00225 -2.42739 D82 0.84131 -0.00001 0.00141 -0.00017 0.00124 0.84255 D83 -0.36815 -0.00002 -0.00159 -0.00073 -0.00232 -0.37047 D84 2.89829 -0.00001 0.00136 -0.00019 0.00117 2.89946 D85 1.72286 -0.00001 -0.00151 -0.00083 -0.00234 1.72052 D86 -1.29388 -0.00000 0.00144 -0.00029 0.00115 -1.29273 D87 -0.22250 0.00000 0.00099 -0.00013 0.00087 -0.22163 D88 -2.35303 0.00003 0.00125 -0.00010 0.00116 -2.35187 D89 1.85651 0.00002 0.00127 -0.00002 0.00125 1.85775 D90 1.04331 -0.00002 -0.00116 -0.00077 -0.00193 1.04138 D91 -3.02224 -0.00002 -0.00102 -0.00073 -0.00175 -3.02398 D92 -0.78388 -0.00002 -0.00099 -0.00069 -0.00169 -0.78557 D93 1.79606 -0.00002 -0.00173 -0.00063 -0.00236 1.79370 D94 -0.41813 -0.00001 -0.00176 -0.00063 -0.00239 -0.42052 D95 -2.66627 -0.00001 -0.00174 -0.00063 -0.00236 -2.66863 D96 -3.13294 -0.00004 -0.00091 -0.00044 -0.00135 -3.13428 D97 1.24681 -0.00002 -0.00074 -0.00044 -0.00117 1.24563 D98 -0.95036 -0.00003 -0.00085 -0.00044 -0.00129 -0.95165 Item Value Threshold Converged? Maximum Force 0.000172 0.002500 YES RMS Force 0.000029 0.001667 YES Maximum Displacement 0.015325 0.010000 NO RMS Displacement 0.002482 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.361415 0.000000 3 C 6.947778 4.388596 0.000000 4 C 2.670216 2.121866 5.890069 0.000000 5 C 2.307255 3.518644 7.139684 1.410832 0.000000 6 C 2.224331 2.203670 5.147562 1.397927 2.383130 7 C 6.476518 4.060915 1.522328 5.592849 6.887641 8 C 5.943196 4.681800 2.573694 5.732836 6.866626 9 C 4.409718 3.757828 3.209725 4.384737 5.419222 10 C 4.416746 2.553594 3.361035 3.641566 4.886643 11 N 3.539431 4.286805 8.097920 2.419976 1.353073 12 N 1.338033 4.436170 7.591395 2.377551 1.347664 13 N 1.338828 3.524281 5.758938 2.445253 2.816014 14 N 4.031173 1.312241 5.503132 1.382260 2.558166 15 N 3.564366 1.385236 4.055962 2.206425 3.523416 16 O 6.472726 5.414556 3.767306 6.450474 7.562049 17 O 4.005521 4.642069 4.545111 4.766806 5.545884 18 O 9.758894 5.978473 3.848913 7.837713 9.106417 19 O 8.137236 5.108137 3.109133 6.477249 7.564116 20 O 9.823162 6.905472 3.233546 8.480683 9.668949 21 O 5.696404 2.780409 2.438901 4.470079 5.830055 22 O 7.799347 4.496655 1.442722 6.289770 7.604782 23 P 8.879606 5.607208 2.627520 7.280627 8.508229 24 H 1.087536 5.395598 7.628236 3.757476 3.270371 25 H 5.420101 1.079795 4.049296 3.177210 4.552454 26 H 7.673441 5.456544 1.096356 6.850876 8.045650 27 H 6.231195 3.968469 1.094867 5.207469 6.368505 28 H 7.433289 4.795044 2.137336 6.482505 7.814787 29 H 6.433312 5.498061 2.685737 6.421331 7.473647 30 H 4.258150 3.683699 2.969851 4.152853 5.120934 31 H 4.604927 3.114223 4.250816 4.052728 5.216861 32 H 3.834978 5.265491 9.018390 3.315502 2.036959 33 H 4.348084 4.097301 8.081929 2.626437 2.047299 34 H 7.429315 6.141116 3.904692 7.323844 8.473945 35 H 3.033371 4.362151 5.066134 4.084730 4.707087 36 H 9.308653 5.319874 3.952366 7.231183 8.510522 37 H 8.724370 5.960949 3.810064 7.172336 8.166352 6 7 8 9 10 6 C 0.000000 7 C 4.649942 0.000000 8 C 4.530895 1.543782 0.000000 9 C 3.103188 2.384806 1.535163 0.000000 10 C 2.548597 2.344872 2.373690 1.548521 0.000000 11 N 3.647697 7.964882 8.085913 6.681569 6.056631 12 N 2.680988 7.251903 6.939071 5.414774 5.185193 13 N 1.345697 5.177329 4.643752 3.115356 3.109040 14 N 2.294651 5.308776 5.817474 4.711470 3.668689 15 N 1.378912 3.469327 3.669754 2.521194 1.468480 16 O 5.183066 2.444275 1.415838 2.386110 2.909134 17 O 3.374374 3.645029 2.439057 1.390969 2.486663 18 O 7.698192 4.816777 6.265518 6.800244 6.318357 19 O 6.367148 4.468987 5.572985 5.716830 5.574925 20 O 8.040771 4.573484 5.621140 6.400353 6.526307 21 O 3.655621 1.442305 2.379713 2.378851 1.414764 22 O 5.801072 2.396225 3.803987 4.386574 4.098704 23 P 6.965630 3.914626 5.183502 5.736848 5.576305 24 H 3.212415 7.119725 6.382147 4.884702 5.132981 25 H 3.227023 3.779711 4.722444 4.126067 2.825288 26 H 6.033251 2.160444 2.813769 3.743208 4.212129 27 H 4.540627 2.175879 2.874085 3.006550 3.267026 28 H 5.568209 1.096147 2.186535 3.305553 3.122136 29 H 5.226659 2.213040 1.099123 2.191957 3.346051 30 H 3.019940 2.699194 2.144723 1.104302 2.153334 31 H 2.949708 2.992484 2.838348 2.178147 1.096727 32 H 4.418598 8.869368 8.893941 7.443639 6.904454 33 H 3.999221 7.995269 8.302583 6.988779 6.191612 34 H 6.091605 2.693436 1.949249 3.234877 3.724425 35 H 2.712663 4.271454 3.266861 1.911811 2.660454 36 H 7.191996 4.730617 6.230317 6.612126 5.930791 37 H 7.089555 5.256805 6.252500 6.412332 6.414045 11 12 13 14 15 11 N 0.000000 12 N 2.323909 0.000000 13 N 4.168013 2.410833 0.000000 14 N 3.071564 3.718516 3.589877 0.000000 15 N 4.625898 4.038207 2.456330 2.261508 0.000000 16 O 8.821673 7.551947 5.170182 6.574630 4.355325 17 O 6.885259 5.218029 2.829431 5.408063 3.270600 18 O 9.622292 9.990017 8.724517 6.843782 6.517523 19 O 8.088130 8.329088 7.262948 5.752427 5.488654 20 O 10.378628 10.279336 8.759496 7.834846 6.986997 21 O 6.857375 6.332417 4.425292 4.075928 2.329600 22 O 8.401243 8.268453 6.647997 5.592757 4.587558 23 P 9.159243 9.233174 7.833160 6.514765 5.867182 24 H 4.380528 2.057756 2.060182 5.117762 4.484277 25 H 5.202478 5.512911 4.506412 2.131862 2.143426 26 H 9.033257 8.398009 6.492338 6.548050 5.023088 27 H 7.298483 6.806568 5.142913 4.921964 3.632622 28 H 8.869143 8.213342 6.113985 6.090248 4.321578 29 H 8.689753 7.462159 5.209821 6.568499 4.495493 30 H 6.322396 5.153231 3.095963 4.495536 2.597096 31 H 6.400873 5.427347 3.334109 4.150324 2.097780 32 H 1.009160 2.504598 4.711367 4.069406 5.509534 33 H 1.008818 3.233340 4.770037 2.793402 4.729109 34 H 9.713901 8.499662 6.124308 7.352920 5.182253 35 H 6.057290 4.274880 1.918906 4.918199 2.991166 36 H 8.973144 9.466159 8.302726 6.146766 6.004244 37 H 8.638392 8.892178 7.916861 6.511631 6.308139 16 17 18 19 20 16 O 0.000000 17 O 2.697991 0.000000 18 O 7.178583 8.188649 0.000000 19 O 6.830475 7.045680 2.586736 0.000000 20 O 6.670727 7.692225 2.585201 2.606803 0.000000 21 O 3.030101 3.603821 5.034074 4.690885 5.418440 22 O 4.801247 5.764129 2.470175 2.493753 2.655506 23 P 6.265860 7.104188 1.606176 1.625535 1.473843 24 H 6.816590 4.200368 10.648334 8.966210 10.533248 25 H 5.431383 5.186081 5.118854 4.645265 6.320959 26 H 3.942401 4.944285 4.184657 3.492740 2.867400 27 H 4.229546 4.320748 4.242608 2.799049 3.629094 28 H 2.550010 4.424341 4.740307 4.955313 4.607759 29 H 2.086364 2.882797 6.472757 5.594251 5.377643 30 H 3.317531 2.076274 6.515157 5.058171 5.972477 31 H 2.826376 2.612922 7.086379 6.585061 7.403567 32 H 9.595426 7.511431 10.611394 9.012051 11.312536 33 H 9.052779 7.351544 9.215980 7.842089 10.199601 34 H 0.969685 3.610626 7.119761 7.007544 6.482458 35 H 3.610565 0.985765 8.559446 7.259876 8.205018 36 H 7.103586 7.994544 0.971946 2.785871 3.416641 37 H 7.549629 7.696817 3.103587 0.971918 2.641661 21 22 23 24 25 21 O 0.000000 22 O 2.862654 0.000000 23 P 4.420741 1.609460 0.000000 24 H 6.470206 8.595201 9.682780 0.000000 25 H 2.499102 3.849432 4.955215 6.437597 0.000000 26 H 3.384833 2.078373 2.805410 8.257333 5.145508 27 H 2.686820 2.075791 2.930548 6.923167 3.831159 28 H 2.052798 2.566141 4.060316 8.068168 4.339630 29 H 3.313490 4.059647 5.206657 6.773831 5.558593 30 H 2.771780 4.187851 5.325410 4.773624 4.112512 31 H 2.070700 4.918832 6.465634 5.240217 3.372918 32 H 7.783724 9.373773 10.120078 4.485094 6.198175 33 H 6.819613 8.210946 8.909339 5.266617 4.873048 34 H 3.549162 4.847148 6.239075 7.767556 6.028625 35 H 3.963691 6.212596 7.510377 3.227401 5.081146 36 H 4.667471 2.540052 2.173169 10.246494 4.397089 37 H 5.588902 3.318265 2.159123 9.511029 5.561898 26 27 28 29 30 26 H 0.000000 27 H 1.787416 0.000000 28 H 2.509430 3.060252 0.000000 29 H 2.518451 2.927961 2.780577 0.000000 30 H 3.491042 2.418221 3.760520 2.411085 0.000000 31 H 5.039436 4.301618 3.498827 3.890359 3.045236 32 H 9.926327 8.193643 9.788978 9.468484 7.085926 33 H 9.066398 7.330104 8.840781 8.955643 6.642885 34 H 3.877322 4.556411 2.451346 2.306930 4.052363 35 H 5.576733 4.672117 5.129386 3.731300 2.297899 36 H 4.515279 4.274110 4.699667 6.588952 6.374054 37 H 3.981646 3.448051 5.743654 6.134511 5.666483 31 32 33 34 35 31 H 0.000000 32 H 7.194807 0.000000 33 H 6.551213 1.742862 0.000000 34 H 3.666506 10.509963 9.906439 0.000000 35 H 2.790501 6.625316 6.596350 4.549308 0.000000 36 H 6.653703 9.970872 8.509244 7.138667 8.291580 37 H 7.449464 9.522558 8.414246 7.693094 7.906207 36 37 36 H 0.000000 37 H 3.472901 0.000000 Framework group C1[X(C10H14N5O7P)] Deg. of freedom 105 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.526608 0.408939 -1.032315 2 6 0 1.187591 -1.156920 1.295987 3 6 0 -2.391291 0.686346 -0.451510 4 6 0 3.074838 -1.357334 0.347067 5 6 0 4.321541 -1.731942 -0.196849 6 6 0 2.673510 -0.038753 0.113656 7 6 0 -1.650141 1.631973 0.483351 8 6 0 -0.875705 2.755534 -0.238536 9 6 0 0.492949 2.094707 -0.454915 10 6 0 0.639338 1.299762 0.865899 11 7 0 4.816584 -2.984800 -0.070015 12 7 0 5.036828 -0.818972 -0.883180 13 7 0 3.362744 0.888484 -0.576334 14 7 0 2.131702 -2.044297 1.088160 15 7 0 1.442695 0.078715 0.724143 16 8 0 -0.687951 3.875489 0.607069 17 8 0 1.502550 3.016091 -0.712890 18 8 0 -4.710007 -2.062252 0.920678 19 8 0 -3.165290 -2.243669 -1.146238 20 8 0 -5.236800 -0.661717 -1.187461 21 8 0 -0.665203 0.915818 1.256178 22 8 0 -3.118107 -0.258046 0.361700 23 15 0 -4.171259 -1.243857 -0.352028 24 1 0 5.138590 1.108197 -1.597338 25 1 0 0.271226 -1.326047 1.841539 26 1 0 -3.100761 1.247661 -1.070844 27 1 0 -1.698408 0.139763 -1.099502 28 1 0 -2.373004 2.053023 1.191677 29 1 0 -1.340011 3.044233 -1.192027 30 1 0 0.382737 1.359242 -1.271264 31 1 0 1.096069 1.937750 1.632173 32 1 0 5.766092 -3.158249 -0.364557 33 1 0 4.362924 -3.637060 0.551646 34 1 0 -1.545600 4.312606 0.723930 35 1 0 2.329818 2.488783 -0.809368 36 1 0 -3.992970 -2.346985 1.511834 37 1 0 -3.610665 -2.606561 -1.930186 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3643458 0.1333371 0.1065680 377 basis functions, 724 primitive gaussians, 377 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2221.9644890598 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -1531.23464352 A.U. after 8 cycles Convg = 0.5779D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000053783 RMS 0.000009569 Step number 33 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.42D+00 RLast= 1.24D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00174 0.00188 0.00225 0.00308 0.00326 Eigenvalues --- 0.00534 0.00587 0.01310 0.01837 0.02133 Eigenvalues --- 0.02184 0.02232 0.02329 0.02375 0.02754 Eigenvalues --- 0.02861 0.03034 0.03396 0.03626 0.04170 Eigenvalues --- 0.04359 0.04727 0.05095 0.05320 0.05377 Eigenvalues --- 0.05403 0.05516 0.05622 0.05724 0.05937 Eigenvalues --- 0.05969 0.06161 0.06365 0.07292 0.07612 Eigenvalues --- 0.09480 0.10574 0.11602 0.13543 0.13925 Eigenvalues --- 0.14189 0.14395 0.14866 0.15816 0.15996 Eigenvalues --- 0.16004 0.16008 0.16011 0.16068 0.16224 Eigenvalues --- 0.16884 0.17326 0.18800 0.20004 0.21283 Eigenvalues --- 0.21924 0.21986 0.22338 0.23178 0.23874 Eigenvalues --- 0.23985 0.24994 0.25023 0.25254 0.25592 Eigenvalues --- 0.26084 0.27798 0.28105 0.29269 0.33937 Eigenvalues --- 0.34054 0.34178 0.34222 0.34257 0.34295 Eigenvalues --- 0.36154 0.38466 0.39008 0.39896 0.41094 Eigenvalues --- 0.43295 0.44097 0.44509 0.45062 0.47248 Eigenvalues --- 0.49787 0.50570 0.51085 0.51171 0.51883 Eigenvalues --- 0.52419 0.53192 0.54166 0.55057 0.55690 Eigenvalues --- 0.61248 0.62654 0.63477 0.65547 0.70527 Eigenvalues --- 0.77030 0.78858 0.93725 0.99316 1.01293 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.350 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.47770 -0.64193 0.14697 0.09627 -0.08533 DIIS coeff's: 0.00633 Cosine: 0.853 > 0.500 Length: 1.326 GDIIS step was calculated using 6 of the last 33 vectors. Iteration 1 RMS(Cart)= 0.00100350 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52852 0.00000 0.00000 0.00001 0.00001 2.52852 R2 2.53002 0.00000 0.00001 -0.00001 0.00001 2.53003 R3 2.05514 -0.00001 -0.00004 0.00001 -0.00003 2.05511 R4 2.47978 0.00002 0.00004 0.00001 0.00005 2.47982 R5 2.61772 -0.00002 -0.00007 -0.00001 -0.00008 2.61764 R6 2.04052 -0.00001 -0.00002 0.00000 -0.00002 2.04050 R7 2.87678 -0.00000 -0.00003 -0.00000 -0.00003 2.87675 R8 2.72635 -0.00002 -0.00004 -0.00001 -0.00005 2.72630 R9 2.07181 0.00000 -0.00000 0.00000 0.00000 2.07181 R10 2.06900 0.00000 0.00001 0.00000 0.00001 2.06901 R11 2.66609 0.00001 -0.00002 0.00003 0.00002 2.66610 R12 2.64170 0.00001 0.00003 0.00001 0.00003 2.64173 R13 2.61209 -0.00003 -0.00005 -0.00002 -0.00007 2.61202 R14 2.55694 -0.00004 -0.00001 -0.00003 -0.00003 2.55690 R15 2.54672 0.00001 0.00000 0.00001 0.00001 2.54673 R16 2.54300 0.00001 0.00000 0.00001 0.00001 2.54301 R17 2.60577 -0.00000 -0.00004 0.00003 -0.00002 2.60575 R18 2.91732 0.00001 0.00017 -0.00003 0.00015 2.91747 R19 2.72556 -0.00001 -0.00007 -0.00000 -0.00007 2.72549 R20 2.07142 -0.00000 -0.00000 0.00000 -0.00000 2.07141 R21 2.90104 -0.00000 -0.00007 0.00003 -0.00004 2.90099 R22 2.67555 -0.00001 -0.00010 0.00001 -0.00009 2.67546 R23 2.07704 -0.00000 0.00000 -0.00001 -0.00001 2.07704 R24 2.92628 -0.00000 -0.00003 -0.00001 -0.00004 2.92624 R25 2.62855 -0.00001 0.00004 -0.00001 0.00003 2.62858 R26 2.08683 0.00001 -0.00000 0.00000 -0.00000 2.08683 R27 2.77502 0.00002 0.00006 0.00005 0.00011 2.77513 R28 2.67352 0.00000 -0.00000 0.00001 0.00000 2.67352 R29 2.07251 -0.00001 -0.00002 -0.00000 -0.00002 2.07249 R30 1.90704 -0.00002 -0.00004 -0.00001 -0.00005 1.90699 R31 1.90639 -0.00003 -0.00004 -0.00001 -0.00005 1.90634 R32 1.83244 -0.00000 -0.00001 0.00000 -0.00001 1.83243 R33 1.86283 0.00000 -0.00001 0.00001 -0.00000 1.86282 R34 3.03523 0.00001 0.00009 -0.00000 0.00009 3.03532 R35 1.83671 -0.00005 -0.00010 -0.00001 -0.00011 1.83660 R36 3.07182 0.00001 0.00008 -0.00001 0.00007 3.07189 R37 1.83666 -0.00005 -0.00011 -0.00001 -0.00012 1.83654 R38 2.78516 -0.00004 -0.00007 -0.00001 -0.00008 2.78508 R39 3.04144 -0.00001 0.00003 -0.00001 0.00001 3.04145 A1 2.24239 -0.00000 -0.00001 -0.00000 -0.00001 2.24238 A2 2.01904 0.00000 0.00000 0.00000 0.00001 2.01905 A3 2.02176 0.00000 0.00000 0.00000 0.00000 2.02176 A4 1.98813 -0.00000 -0.00001 0.00001 -0.00000 1.98813 A5 2.19527 -0.00000 -0.00005 -0.00001 -0.00005 2.19522 A6 2.09968 0.00000 0.00006 -0.00000 0.00006 2.09973 A7 1.88151 0.00001 0.00006 0.00001 0.00006 1.88157 A8 1.92189 -0.00001 0.00002 -0.00006 -0.00004 1.92185 A9 1.94492 -0.00000 -0.00009 0.00003 -0.00005 1.94486 A10 1.90450 0.00000 -0.00002 0.00003 0.00001 1.90451 A11 1.90248 -0.00000 0.00005 0.00002 0.00006 1.90254 A12 1.90793 0.00000 -0.00002 -0.00002 -0.00004 1.90789 A13 2.02614 -0.00000 -0.00000 0.00001 0.00001 2.02615 A14 2.31539 0.00000 -0.00000 -0.00000 -0.00000 2.31539 A15 1.94165 -0.00000 0.00000 -0.00001 -0.00000 1.94165 A16 2.13296 -0.00000 -0.00000 0.00000 -0.00000 2.13296 A17 2.07771 -0.00000 0.00001 -0.00002 -0.00001 2.07770 A18 2.07239 0.00000 -0.00001 0.00002 0.00001 2.07239 A19 2.20000 -0.00000 -0.00001 -0.00001 -0.00002 2.19998 A20 1.83660 0.00000 -0.00002 0.00001 -0.00001 1.83659 A21 2.24654 0.00000 0.00003 0.00000 0.00003 2.24657 A22 1.99233 -0.00000 -0.00005 -0.00002 -0.00007 1.99226 A23 1.93166 0.00001 0.00007 0.00001 0.00008 1.93174 A24 1.89059 0.00000 0.00011 0.00001 0.00012 1.89071 A25 1.84353 -0.00001 -0.00002 -0.00005 -0.00007 1.84346 A26 1.93202 0.00000 -0.00012 0.00002 -0.00010 1.93192 A27 1.87006 0.00000 -0.00000 0.00004 0.00004 1.87010 A28 1.77201 0.00000 -0.00003 0.00000 -0.00003 1.77198 A29 1.94222 -0.00000 -0.00001 -0.00002 -0.00003 1.94219 A30 1.96590 -0.00000 -0.00002 -0.00003 -0.00005 1.96585 A31 1.88227 0.00000 0.00002 0.00006 0.00008 1.88235 A32 1.94702 0.00000 -0.00002 0.00000 -0.00002 1.94700 A33 1.94589 0.00000 0.00005 -0.00000 0.00005 1.94594 A34 1.75691 0.00000 0.00006 0.00002 0.00007 1.75698 A35 1.96937 0.00000 -0.00004 0.00005 0.00001 1.96938 A36 1.87749 0.00000 0.00001 0.00001 0.00002 1.87750 A37 2.01488 -0.00000 0.00007 -0.00005 0.00002 2.01490 A38 1.87347 -0.00000 -0.00006 -0.00002 -0.00008 1.87339 A39 1.95681 -0.00000 -0.00003 0.00000 -0.00003 1.95678 A40 1.97821 -0.00000 -0.00005 0.00000 -0.00005 1.97816 A41 1.86235 -0.00001 -0.00002 -0.00001 -0.00004 1.86232 A42 1.91419 0.00001 0.00015 0.00001 0.00015 1.91435 A43 1.88117 0.00001 -0.00001 0.00006 0.00005 1.88123 A44 1.90004 -0.00001 -0.00005 -0.00002 -0.00008 1.89996 A45 1.92744 -0.00000 -0.00001 -0.00003 -0.00004 1.92740 A46 2.06693 -0.00000 0.00001 -0.00016 -0.00016 2.06677 A47 2.08508 -0.00000 0.00001 -0.00015 -0.00014 2.08494 A48 2.08500 0.00000 0.00000 -0.00014 -0.00015 2.08485 A49 2.06697 0.00000 -0.00000 0.00001 0.00001 2.06698 A50 1.95311 0.00001 0.00001 0.00001 0.00002 1.95313 A51 1.81289 0.00000 -0.00000 0.00001 0.00000 1.81289 A52 1.84539 0.00000 0.00003 -0.00002 0.00001 1.84540 A53 2.21568 -0.00001 -0.00008 -0.00006 -0.00013 2.21555 A54 2.21665 0.00001 -0.00003 0.00008 0.00005 2.21671 A55 1.88732 0.00001 0.00006 0.00002 0.00008 1.88741 A56 1.84724 -0.00001 -0.00004 -0.00005 -0.00009 1.84715 A57 1.96466 -0.00001 -0.00009 -0.00001 -0.00010 1.96456 A58 1.91788 0.00000 0.00005 0.00002 0.00007 1.91795 A59 1.92530 0.00001 0.00005 0.00004 0.00009 1.92539 A60 2.07217 -0.00001 -0.00013 0.00002 -0.00011 2.07206 A61 1.85597 -0.00000 -0.00006 0.00001 -0.00005 1.85592 A62 1.99096 -0.00000 -0.00001 -0.00002 -0.00003 1.99092 A63 1.75197 0.00000 0.00005 0.00000 0.00005 1.75203 A64 1.99698 0.00000 0.00008 0.00000 0.00008 1.99707 A65 1.76038 -0.00000 -0.00008 -0.00001 -0.00009 1.76029 A66 2.07432 0.00000 -0.00000 0.00002 0.00002 2.07434 D1 0.00577 0.00000 0.00008 -0.00001 0.00007 0.00584 D2 -3.13672 -0.00000 -0.00010 0.00001 -0.00009 -3.13681 D3 0.00308 -0.00000 -0.00008 0.00005 -0.00003 0.00306 D4 -3.13761 0.00000 0.00010 0.00004 0.00013 -3.13748 D5 0.01029 -0.00000 0.00004 0.00002 0.00006 0.01034 D6 3.13626 -0.00000 -0.00004 -0.00002 -0.00006 3.13620 D7 -0.01499 0.00000 -0.00007 -0.00005 -0.00012 -0.01511 D8 -3.05020 -0.00000 0.00063 -0.00009 0.00054 -3.04966 D9 3.14128 0.00000 -0.00000 -0.00001 -0.00001 3.14127 D10 0.10607 -0.00000 0.00070 -0.00005 0.00065 0.10672 D11 -3.08989 -0.00000 0.00001 0.00006 0.00008 -3.08982 D12 1.11641 0.00000 0.00002 0.00013 0.00015 1.11656 D13 -0.92892 -0.00000 -0.00009 0.00008 -0.00001 -0.92893 D14 -1.01390 -0.00000 0.00004 0.00006 0.00010 -1.01379 D15 -3.09077 0.00001 0.00004 0.00013 0.00018 -3.09060 D16 1.14708 -0.00000 -0.00006 0.00008 0.00002 1.14710 D17 1.10639 -0.00000 -0.00003 0.00002 -0.00001 1.10638 D18 -0.97049 0.00000 -0.00003 0.00009 0.00006 -0.97042 D19 -3.01581 -0.00000 -0.00013 0.00004 -0.00010 -3.01591 D20 2.98281 -0.00001 0.00156 -0.00016 0.00140 2.98421 D21 0.89575 -0.00000 0.00150 -0.00010 0.00140 0.89715 D22 -1.18676 -0.00000 0.00151 -0.00011 0.00141 -1.18536 D23 -3.11679 -0.00000 -0.00003 0.00010 0.00007 -3.11672 D24 0.00740 -0.00000 -0.00007 0.00006 -0.00001 0.00739 D25 0.02376 0.00000 0.00008 0.00012 0.00020 0.02396 D26 -3.13524 0.00000 0.00004 0.00008 0.00012 -3.13512 D27 0.00193 0.00000 0.00007 -0.00001 0.00005 0.00198 D28 3.13364 0.00000 0.00004 -0.00002 0.00001 3.13365 D29 -3.13884 0.00000 -0.00002 -0.00003 -0.00005 -3.13889 D30 -0.00713 -0.00000 -0.00005 -0.00004 -0.00009 -0.00722 D31 3.14094 -0.00000 -0.00009 -0.00001 -0.00011 3.14083 D32 -0.00167 0.00000 0.00001 0.00001 0.00002 -0.00165 D33 -2.99274 0.00000 -0.00010 0.00070 0.00059 -2.99214 D34 -0.17446 -0.00001 -0.00009 -0.00086 -0.00095 -0.17541 D35 0.16621 0.00000 -0.00007 0.00074 0.00067 0.16688 D36 2.98449 -0.00001 -0.00006 -0.00082 -0.00087 2.98361 D37 -0.01090 -0.00000 0.00000 -0.00005 -0.00004 -0.01094 D38 3.11390 -0.00000 -0.00003 -0.00009 -0.00012 3.11378 D39 -0.00687 -0.00000 0.00000 -0.00004 -0.00004 -0.00691 D40 -3.13624 -0.00000 0.00004 -0.00003 0.00001 -3.13623 D41 0.01252 -0.00000 0.00007 0.00005 0.00012 0.01264 D42 3.04764 -0.00000 -0.00064 0.00009 -0.00055 3.04709 D43 -3.13932 -0.00000 0.00004 0.00004 0.00008 -3.13924 D44 -0.10419 -0.00000 -0.00067 0.00008 -0.00059 -0.10479 D45 -1.56892 -0.00000 -0.00014 0.00016 0.00002 -1.56890 D46 2.71541 -0.00000 -0.00014 0.00010 -0.00004 2.71536 D47 0.51550 -0.00000 -0.00018 0.00015 -0.00004 0.51546 D48 0.55721 -0.00000 -0.00009 0.00012 0.00003 0.55724 D49 -1.44164 -0.00000 -0.00009 0.00006 -0.00003 -1.44168 D50 2.64163 0.00000 -0.00014 0.00011 -0.00003 2.64160 D51 2.57574 -0.00000 -0.00016 0.00014 -0.00001 2.57573 D52 0.57689 -0.00000 -0.00016 0.00008 -0.00008 0.57681 D53 -1.62302 -0.00000 -0.00020 0.00013 -0.00007 -1.62309 D54 1.95089 -0.00001 0.00006 -0.00026 -0.00021 1.95068 D55 -0.21389 -0.00000 0.00008 -0.00021 -0.00013 -0.21402 D56 -2.27438 -0.00000 0.00023 -0.00023 0.00000 -2.27438 D57 -0.65773 -0.00000 0.00005 -0.00002 0.00003 -0.65769 D58 -2.81526 -0.00000 -0.00005 0.00000 -0.00004 -2.81531 D59 1.30048 -0.00000 0.00001 -0.00003 -0.00002 1.30046 D60 1.38523 -0.00000 0.00003 -0.00002 0.00001 1.38525 D61 -0.77230 -0.00000 -0.00007 0.00000 -0.00006 -0.77237 D62 -2.93975 -0.00000 -0.00000 -0.00004 -0.00004 -2.93979 D63 -2.75553 0.00000 0.00010 0.00002 0.00012 -2.75541 D64 1.37012 0.00000 0.00000 0.00004 0.00004 1.37016 D65 -0.79732 0.00000 0.00006 0.00000 0.00006 -0.79726 D66 -1.24319 -0.00000 -0.00033 -0.00046 -0.00079 -1.24398 D67 3.11085 -0.00001 -0.00030 -0.00049 -0.00079 3.11006 D68 0.96773 -0.00001 -0.00032 -0.00053 -0.00085 0.96688 D69 2.62814 0.00000 -0.00004 -0.00007 -0.00011 2.62804 D70 0.56031 -0.00000 0.00001 -0.00013 -0.00011 0.56020 D71 -1.52766 0.00000 -0.00004 -0.00009 -0.00013 -1.52778 D72 -1.52927 0.00001 -0.00001 -0.00002 -0.00003 -1.52930 D73 2.68609 -0.00000 0.00004 -0.00009 -0.00004 2.68605 D74 0.59812 0.00000 -0.00001 -0.00005 -0.00006 0.59806 D75 0.66686 0.00000 -0.00005 -0.00007 -0.00013 0.66673 D76 -1.40097 -0.00000 0.00000 -0.00014 -0.00014 -1.40111 D77 2.79425 -0.00000 -0.00005 -0.00010 -0.00015 2.79410 D78 3.11537 0.00000 0.00021 0.00034 0.00055 3.11591 D79 1.10815 -0.00000 0.00011 0.00031 0.00043 1.10858 D80 -1.04461 0.00000 0.00017 0.00038 0.00055 -1.04406 D81 -2.42739 -0.00000 -0.00075 -0.00027 -0.00101 -2.42840 D82 0.84255 -0.00000 0.00010 -0.00031 -0.00021 0.84233 D83 -0.37047 -0.00000 -0.00081 -0.00024 -0.00105 -0.37153 D84 2.89946 -0.00000 0.00003 -0.00029 -0.00026 2.89921 D85 1.72052 -0.00000 -0.00086 -0.00026 -0.00111 1.71941 D86 -1.29273 -0.00001 -0.00001 -0.00031 -0.00032 -1.29304 D87 -0.22163 0.00000 -0.00004 0.00021 0.00017 -0.22146 D88 -2.35187 0.00000 0.00004 0.00018 0.00023 -2.35164 D89 1.85775 0.00001 0.00012 0.00019 0.00031 1.85806 D90 1.04138 -0.00002 -0.00079 -0.00019 -0.00098 1.04040 D91 -3.02398 -0.00002 -0.00073 -0.00020 -0.00093 -3.02491 D92 -0.78557 -0.00001 -0.00070 -0.00018 -0.00088 -0.78645 D93 1.79370 -0.00001 -0.00091 -0.00014 -0.00105 1.79266 D94 -0.42052 -0.00000 -0.00091 -0.00011 -0.00102 -0.42154 D95 -2.66863 -0.00001 -0.00090 -0.00013 -0.00103 -2.66967 D96 -3.13428 -0.00003 -0.00048 -0.00039 -0.00087 -3.13515 D97 1.24563 -0.00002 -0.00041 -0.00040 -0.00081 1.24483 D98 -0.95165 -0.00002 -0.00045 -0.00041 -0.00086 -0.95251 Item Value Threshold Converged? Maximum Force 0.000054 0.002500 YES RMS Force 0.000010 0.001667 YES Maximum Displacement 0.005106 0.010000 YES RMS Displacement 0.001003 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,12) 1.338 -DE/DX = 0.0 ! ! R2 R(1,13) 1.3388 -DE/DX = 0.0 ! ! R3 R(1,24) 1.0875 -DE/DX = 0.0 ! ! R4 R(2,14) 1.3122 -DE/DX = 0.0 ! ! R5 R(2,15) 1.3852 -DE/DX = 0.0 ! ! R6 R(2,25) 1.0798 -DE/DX = 0.0 ! ! R7 R(3,7) 1.5223 -DE/DX = 0.0 ! ! R8 R(3,22) 1.4427 -DE/DX = 0.0 ! ! R9 R(3,26) 1.0964 -DE/DX = 0.0 ! ! R10 R(3,27) 1.0949 -DE/DX = 0.0 ! ! R11 R(4,5) 1.4108 -DE/DX = 0.0 ! ! R12 R(4,6) 1.3979 -DE/DX = 0.0 ! ! R13 R(4,14) 1.3823 -DE/DX = 0.0 ! ! R14 R(5,11) 1.3531 -DE/DX = 0.0 ! ! R15 R(5,12) 1.3477 -DE/DX = 0.0 ! ! R16 R(6,13) 1.3457 -DE/DX = 0.0 ! ! R17 R(6,15) 1.3789 -DE/DX = 0.0 ! ! R18 R(7,8) 1.5438 -DE/DX = 0.0 ! ! R19 R(7,21) 1.4423 -DE/DX = 0.0 ! ! R20 R(7,28) 1.0961 -DE/DX = 0.0 ! ! R21 R(8,9) 1.5352 -DE/DX = 0.0 ! ! R22 R(8,16) 1.4158 -DE/DX = 0.0 ! ! R23 R(8,29) 1.0991 -DE/DX = 0.0 ! ! R24 R(9,10) 1.5485 -DE/DX = 0.0 ! ! R25 R(9,17) 1.391 -DE/DX = 0.0 ! ! R26 R(9,30) 1.1043 -DE/DX = 0.0 ! ! R27 R(10,15) 1.4685 -DE/DX = 0.0 ! ! R28 R(10,21) 1.4148 -DE/DX = 0.0 ! ! R29 R(10,31) 1.0967 -DE/DX = 0.0 ! ! R30 R(11,32) 1.0092 -DE/DX = 0.0 ! ! R31 R(11,33) 1.0088 -DE/DX = 0.0 ! ! R32 R(16,34) 0.9697 -DE/DX = 0.0 ! ! R33 R(17,35) 0.9858 -DE/DX = 0.0 ! ! R34 R(18,23) 1.6062 -DE/DX = 0.0 ! ! R35 R(18,36) 0.9719 -DE/DX = -0.0001 ! ! R36 R(19,23) 1.6255 -DE/DX = 0.0 ! ! R37 R(19,37) 0.9719 -DE/DX = -0.0001 ! ! R38 R(20,23) 1.4738 -DE/DX = 0.0 ! ! R39 R(22,23) 1.6095 -DE/DX = 0.0 ! ! A1 A(12,1,13) 128.4793 -DE/DX = 0.0 ! ! A2 A(12,1,24) 115.6826 -DE/DX = 0.0 ! ! A3 A(13,1,24) 115.8381 -DE/DX = 0.0 ! ! A4 A(14,2,15) 113.9114 -DE/DX = 0.0 ! ! A5 A(14,2,25) 125.7798 -DE/DX = 0.0 ! ! A6 A(15,2,25) 120.3027 -DE/DX = 0.0 ! ! A7 A(7,3,22) 107.8023 -DE/DX = 0.0 ! ! A8 A(7,3,26) 110.1163 -DE/DX = 0.0 ! ! A9 A(7,3,27) 111.4354 -DE/DX = 0.0 ! ! A10 A(22,3,26) 109.12 -DE/DX = 0.0 ! ! A11 A(22,3,27) 109.0038 -DE/DX = 0.0 ! ! A12 A(26,3,27) 109.3164 -DE/DX = 0.0 ! ! A13 A(5,4,6) 116.0892 -DE/DX = 0.0 ! ! A14 A(5,4,14) 132.6623 -DE/DX = 0.0 ! ! A15 A(6,4,14) 111.2484 -DE/DX = 0.0 ! ! A16 A(4,5,11) 122.2098 -DE/DX = 0.0 ! ! A17 A(4,5,12) 119.0437 -DE/DX = 0.0 ! ! A18 A(11,5,12) 118.7391 -DE/DX = 0.0 ! ! A19 A(4,6,13) 126.0507 -DE/DX = 0.0 ! ! A20 A(4,6,15) 105.2295 -DE/DX = 0.0 ! ! A21 A(13,6,15) 128.717 -DE/DX = 0.0 ! ! A22 A(3,7,8) 114.1519 -DE/DX = 0.0 ! ! A23 A(3,7,21) 110.6762 -DE/DX = 0.0 ! ! A24 A(3,7,28) 108.323 -DE/DX = 0.0 ! ! A25 A(8,7,21) 105.6264 -DE/DX = 0.0 ! ! A26 A(8,7,28) 110.6969 -DE/DX = 0.0 ! ! A27 A(21,7,28) 107.1466 -DE/DX = 0.0 ! ! A28 A(7,8,9) 101.5287 -DE/DX = 0.0 ! ! A29 A(7,8,16) 111.2813 -DE/DX = 0.0 ! ! A30 A(7,8,29) 112.6378 -DE/DX = 0.0 ! ! A31 A(9,8,16) 107.8459 -DE/DX = 0.0 ! ! A32 A(9,8,29) 111.5558 -DE/DX = 0.0 ! ! A33 A(16,8,29) 111.4913 -DE/DX = 0.0 ! ! A34 A(8,9,10) 100.6634 -DE/DX = 0.0 ! ! A35 A(8,9,17) 112.8365 -DE/DX = 0.0 ! ! A36 A(8,9,30) 107.5721 -DE/DX = 0.0 ! ! A37 A(10,9,17) 115.4439 -DE/DX = 0.0 ! ! A38 A(10,9,30) 107.3422 -DE/DX = 0.0 ! ! A39 A(17,9,30) 112.1169 -DE/DX = 0.0 ! ! A40 A(9,10,15) 113.3433 -DE/DX = 0.0 ! ! A41 A(9,10,21) 106.705 -DE/DX = 0.0 ! ! A42 A(9,10,31) 109.6753 -DE/DX = 0.0 ! ! A43 A(15,10,21) 107.7834 -DE/DX = 0.0 ! ! A44 A(15,10,31) 108.864 -DE/DX = 0.0 ! ! A45 A(21,10,31) 110.4342 -DE/DX = 0.0 ! ! A46 A(5,11,32) 118.4261 -DE/DX = 0.0 ! ! A47 A(5,11,33) 119.4661 -DE/DX = 0.0 ! ! A48 A(32,11,33) 119.4618 -DE/DX = 0.0 ! ! A49 A(1,12,5) 118.4287 -DE/DX = 0.0 ! ! A50 A(1,13,6) 111.9051 -DE/DX = 0.0 ! ! A51 A(2,14,4) 103.871 -DE/DX = 0.0 ! ! A52 A(2,15,6) 105.7331 -DE/DX = 0.0 ! ! A53 A(2,15,10) 126.9492 -DE/DX = 0.0 ! ! A54 A(6,15,10) 127.005 -DE/DX = 0.0 ! ! A55 A(8,16,34) 108.1355 -DE/DX = 0.0 ! ! A56 A(9,17,35) 105.8393 -DE/DX = 0.0 ! ! A57 A(23,18,36) 112.5666 -DE/DX = 0.0 ! ! A58 A(23,19,37) 109.8865 -DE/DX = 0.0 ! ! A59 A(7,21,10) 110.3114 -DE/DX = 0.0 ! ! A60 A(3,22,23) 118.7267 -DE/DX = 0.0 ! ! A61 A(18,23,19) 106.3395 -DE/DX = 0.0 ! ! A62 A(18,23,20) 114.0735 -DE/DX = 0.0 ! ! A63 A(18,23,22) 100.3807 -DE/DX = 0.0 ! ! A64 A(19,23,20) 114.4187 -DE/DX = 0.0 ! ! A65 A(19,23,22) 100.8625 -DE/DX = 0.0 ! ! A66 A(20,23,22) 118.8498 -DE/DX = 0.0 ! ! D1 D(13,1,12,5) 0.3307 -DE/DX = 0.0 ! ! D2 D(24,1,12,5) -179.7207 -DE/DX = 0.0 ! ! D3 D(12,1,13,6) 0.1766 -DE/DX = 0.0 ! ! D4 D(24,1,13,6) -179.772 -DE/DX = 0.0 ! ! D5 D(15,2,14,4) 0.5893 -DE/DX = 0.0 ! ! D6 D(25,2,14,4) 179.6943 -DE/DX = 0.0 ! ! D7 D(14,2,15,6) -0.8591 -DE/DX = 0.0 ! ! D8 D(14,2,15,10) -174.7634 -DE/DX = 0.0 ! ! D9 D(25,2,15,6) 179.9819 -DE/DX = 0.0 ! ! D10 D(25,2,15,10) 6.0776 -DE/DX = 0.0 ! ! D11 D(22,3,7,8) -177.0379 -DE/DX = 0.0 ! ! D12 D(22,3,7,21) 63.9657 -DE/DX = 0.0 ! ! D13 D(22,3,7,28) -53.2229 -DE/DX = 0.0 ! ! D14 D(26,3,7,8) -58.0919 -DE/DX = 0.0 ! ! D15 D(26,3,7,21) -177.0883 -DE/DX = 0.0 ! ! D16 D(26,3,7,28) 65.723 -DE/DX = 0.0 ! ! D17 D(27,3,7,8) 63.3917 -DE/DX = 0.0 ! ! D18 D(27,3,7,21) -55.6047 -DE/DX = 0.0 ! ! D19 D(27,3,7,28) -172.7934 -DE/DX = 0.0 ! ! D20 D(7,3,22,23) 170.9024 -DE/DX = 0.0 ! ! D21 D(26,3,22,23) 51.3227 -DE/DX = 0.0 ! ! D22 D(27,3,22,23) -67.9965 -DE/DX = 0.0 ! ! D23 D(6,4,5,11) -178.5787 -DE/DX = 0.0 ! ! D24 D(6,4,5,12) 0.424 -DE/DX = 0.0 ! ! D25 D(14,4,5,11) 1.3612 -DE/DX = 0.0 ! ! D26 D(14,4,5,12) -179.6361 -DE/DX = 0.0 ! ! D27 D(5,4,6,13) 0.1106 -DE/DX = 0.0 ! ! D28 D(5,4,6,15) 179.5442 -DE/DX = 0.0 ! ! D29 D(14,4,6,13) -179.842 -DE/DX = 0.0 ! ! D30 D(14,4,6,15) -0.4084 -DE/DX = 0.0 ! ! D31 D(5,4,14,2) 179.9623 -DE/DX = 0.0 ! ! D32 D(6,4,14,2) -0.0956 -DE/DX = 0.0 ! ! D33 D(4,5,11,32) -171.4711 -DE/DX = 0.0 ! ! D34 D(4,5,11,33) -9.9959 -DE/DX = 0.0 ! ! D35 D(12,5,11,32) 9.5233 -DE/DX = 0.0 ! ! D36 D(12,5,11,33) 170.9985 -DE/DX = 0.0 ! ! D37 D(4,5,12,1) -0.6244 -DE/DX = 0.0 ! ! D38 D(11,5,12,1) 178.4132 -DE/DX = 0.0 ! ! D39 D(4,6,13,1) -0.3937 -DE/DX = 0.0 ! ! D40 D(15,6,13,1) -179.6932 -DE/DX = 0.0 ! ! D41 D(4,6,15,2) 0.7172 -DE/DX = 0.0 ! ! D42 D(4,6,15,10) 174.617 -DE/DX = 0.0 ! ! D43 D(13,6,15,2) -179.8697 -DE/DX = 0.0 ! ! D44 D(13,6,15,10) -5.9699 -DE/DX = 0.0 ! ! D45 D(3,7,8,9) -89.8928 -DE/DX = 0.0 ! ! D46 D(3,7,8,16) 155.5813 -DE/DX = 0.0 ! ! D47 D(3,7,8,29) 29.5358 -DE/DX = 0.0 ! ! D48 D(21,7,8,9) 31.9258 -DE/DX = 0.0 ! ! D49 D(21,7,8,16) -82.6001 -DE/DX = 0.0 ! ! D50 D(21,7,8,29) 151.3543 -DE/DX = 0.0 ! ! D51 D(28,7,8,9) 147.5791 -DE/DX = 0.0 ! ! D52 D(28,7,8,16) 33.0532 -DE/DX = 0.0 ! ! D53 D(28,7,8,29) -92.9923 -DE/DX = 0.0 ! ! D54 D(3,7,21,10) 111.7778 -DE/DX = 0.0 ! ! D55 D(8,7,21,10) -12.2551 -DE/DX = 0.0 ! ! D56 D(28,7,21,10) -130.3124 -DE/DX = 0.0 ! ! D57 D(7,8,9,10) -37.6849 -DE/DX = 0.0 ! ! D58 D(7,8,9,17) -161.3026 -DE/DX = 0.0 ! ! D59 D(7,8,9,30) 74.512 -DE/DX = 0.0 ! ! D60 D(16,8,9,10) 79.368 -DE/DX = 0.0 ! ! D61 D(16,8,9,17) -44.2497 -DE/DX = 0.0 ! ! D62 D(16,8,9,30) -168.4351 -DE/DX = 0.0 ! ! D63 D(29,8,9,10) -157.88 -DE/DX = 0.0 ! ! D64 D(29,8,9,17) 78.5022 -DE/DX = 0.0 ! ! D65 D(29,8,9,30) -45.6832 -DE/DX = 0.0 ! ! D66 D(7,8,16,34) -71.2298 -DE/DX = 0.0 ! ! D67 D(9,8,16,34) 178.2384 -DE/DX = 0.0 ! ! D68 D(29,8,16,34) 55.4469 -DE/DX = 0.0 ! ! D69 D(8,9,10,15) 150.5815 -DE/DX = 0.0 ! ! D70 D(8,9,10,21) 32.1036 -DE/DX = 0.0 ! ! D71 D(8,9,10,31) -87.5282 -DE/DX = 0.0 ! ! D72 D(17,9,10,15) -87.6205 -DE/DX = 0.0 ! ! D73 D(17,9,10,21) 153.9015 -DE/DX = 0.0 ! ! D74 D(17,9,10,31) 34.2697 -DE/DX = 0.0 ! ! D75 D(30,9,10,15) 38.2083 -DE/DX = 0.0 ! ! D76 D(30,9,10,21) -80.2697 -DE/DX = 0.0 ! ! D77 D(30,9,10,31) 160.0985 -DE/DX = 0.0 ! ! D78 D(8,9,17,35) 178.4973 -DE/DX = 0.0 ! ! D79 D(10,9,17,35) 63.4924 -DE/DX = 0.0 ! ! D80 D(30,9,17,35) -59.8518 -DE/DX = 0.0 ! ! D81 D(9,10,15,2) -139.0791 -DE/DX = 0.0 ! ! D82 D(9,10,15,6) 48.2743 -DE/DX = 0.0 ! ! D83 D(21,10,15,2) -21.2264 -DE/DX = 0.0 ! ! D84 D(21,10,15,6) 166.1271 -DE/DX = 0.0 ! ! D85 D(31,10,15,2) 98.5788 -DE/DX = 0.0 ! ! D86 D(31,10,15,6) -74.0678 -DE/DX = 0.0 ! ! D87 D(9,10,21,7) -12.6985 -DE/DX = 0.0 ! ! D88 D(15,10,21,7) -134.7523 -DE/DX = 0.0 ! ! D89 D(31,10,21,7) 106.4414 -DE/DX = 0.0 ! ! D90 D(36,18,23,19) 59.6665 -DE/DX = 0.0 ! ! D91 D(36,18,23,20) -173.2615 -DE/DX = 0.0 ! ! D92 D(36,18,23,22) -45.0098 -DE/DX = 0.0 ! ! D93 D(37,19,23,18) 102.7716 -DE/DX = 0.0 ! ! D94 D(37,19,23,20) -24.0939 -DE/DX = 0.0 ! ! D95 D(37,19,23,22) -152.9014 -DE/DX = 0.0 ! ! D96 D(3,22,23,18) -179.5812 -DE/DX = 0.0 ! ! D97 D(3,22,23,19) 71.3696 -DE/DX = 0.0 ! ! D98 D(3,22,23,20) -54.5254 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.361415 0.000000 3 C 6.947778 4.388596 0.000000 4 C 2.670216 2.121866 5.890069 0.000000 5 C 2.307255 3.518644 7.139684 1.410832 0.000000 6 C 2.224331 2.203670 5.147562 1.397927 2.383130 7 C 6.476518 4.060915 1.522328 5.592849 6.887641 8 C 5.943196 4.681800 2.573694 5.732836 6.866626 9 C 4.409718 3.757828 3.209725 4.384737 5.419222 10 C 4.416746 2.553594 3.361035 3.641566 4.886643 11 N 3.539431 4.286805 8.097920 2.419976 1.353073 12 N 1.338033 4.436170 7.591395 2.377551 1.347664 13 N 1.338828 3.524281 5.758938 2.445253 2.816014 14 N 4.031173 1.312241 5.503132 1.382260 2.558166 15 N 3.564366 1.385236 4.055962 2.206425 3.523416 16 O 6.472726 5.414556 3.767306 6.450474 7.562049 17 O 4.005521 4.642069 4.545111 4.766806 5.545884 18 O 9.758894 5.978473 3.848913 7.837713 9.106417 19 O 8.137236 5.108137 3.109133 6.477249 7.564116 20 O 9.823162 6.905472 3.233546 8.480683 9.668949 21 O 5.696404 2.780409 2.438901 4.470079 5.830055 22 O 7.799347 4.496655 1.442722 6.289770 7.604782 23 P 8.879606 5.607208 2.627520 7.280627 8.508229 24 H 1.087536 5.395598 7.628236 3.757476 3.270371 25 H 5.420101 1.079795 4.049296 3.177210 4.552454 26 H 7.673441 5.456544 1.096356 6.850876 8.045650 27 H 6.231195 3.968469 1.094867 5.207469 6.368505 28 H 7.433289 4.795044 2.137336 6.482505 7.814787 29 H 6.433312 5.498061 2.685737 6.421331 7.473647 30 H 4.258150 3.683699 2.969851 4.152853 5.120934 31 H 4.604927 3.114223 4.250816 4.052728 5.216861 32 H 3.834978 5.265491 9.018390 3.315502 2.036959 33 H 4.348084 4.097301 8.081929 2.626437 2.047299 34 H 7.429315 6.141116 3.904692 7.323844 8.473945 35 H 3.033371 4.362151 5.066134 4.084730 4.707087 36 H 9.308653 5.319874 3.952366 7.231183 8.510522 37 H 8.724370 5.960949 3.810064 7.172336 8.166352 6 7 8 9 10 6 C 0.000000 7 C 4.649942 0.000000 8 C 4.530895 1.543782 0.000000 9 C 3.103188 2.384806 1.535163 0.000000 10 C 2.548597 2.344872 2.373690 1.548521 0.000000 11 N 3.647697 7.964882 8.085913 6.681569 6.056631 12 N 2.680988 7.251903 6.939071 5.414774 5.185193 13 N 1.345697 5.177329 4.643752 3.115356 3.109040 14 N 2.294651 5.308776 5.817474 4.711470 3.668689 15 N 1.378912 3.469327 3.669754 2.521194 1.468480 16 O 5.183066 2.444275 1.415838 2.386110 2.909134 17 O 3.374374 3.645029 2.439057 1.390969 2.486663 18 O 7.698192 4.816777 6.265518 6.800244 6.318357 19 O 6.367148 4.468987 5.572985 5.716830 5.574925 20 O 8.040771 4.573484 5.621140 6.400353 6.526307 21 O 3.655621 1.442305 2.379713 2.378851 1.414764 22 O 5.801072 2.396225 3.803987 4.386574 4.098704 23 P 6.965630 3.914626 5.183502 5.736848 5.576305 24 H 3.212415 7.119725 6.382147 4.884702 5.132981 25 H 3.227023 3.779711 4.722444 4.126067 2.825288 26 H 6.033251 2.160444 2.813769 3.743208 4.212129 27 H 4.540627 2.175879 2.874085 3.006550 3.267026 28 H 5.568209 1.096147 2.186535 3.305553 3.122136 29 H 5.226659 2.213040 1.099123 2.191957 3.346051 30 H 3.019940 2.699194 2.144723 1.104302 2.153334 31 H 2.949708 2.992484 2.838348 2.178147 1.096727 32 H 4.418598 8.869368 8.893941 7.443639 6.904454 33 H 3.999221 7.995269 8.302583 6.988779 6.191612 34 H 6.091605 2.693436 1.949249 3.234877 3.724425 35 H 2.712663 4.271454 3.266861 1.911811 2.660454 36 H 7.191996 4.730617 6.230317 6.612126 5.930791 37 H 7.089555 5.256805 6.252500 6.412332 6.414045 11 12 13 14 15 11 N 0.000000 12 N 2.323909 0.000000 13 N 4.168013 2.410833 0.000000 14 N 3.071564 3.718516 3.589877 0.000000 15 N 4.625898 4.038207 2.456330 2.261508 0.000000 16 O 8.821673 7.551947 5.170182 6.574630 4.355325 17 O 6.885259 5.218029 2.829431 5.408063 3.270600 18 O 9.622292 9.990017 8.724517 6.843782 6.517523 19 O 8.088130 8.329088 7.262948 5.752427 5.488654 20 O 10.378628 10.279336 8.759496 7.834846 6.986997 21 O 6.857375 6.332417 4.425292 4.075928 2.329600 22 O 8.401243 8.268453 6.647997 5.592757 4.587558 23 P 9.159243 9.233174 7.833160 6.514765 5.867182 24 H 4.380528 2.057756 2.060182 5.117762 4.484277 25 H 5.202478 5.512911 4.506412 2.131862 2.143426 26 H 9.033257 8.398009 6.492338 6.548050 5.023088 27 H 7.298483 6.806568 5.142913 4.921964 3.632622 28 H 8.869143 8.213342 6.113985 6.090248 4.321578 29 H 8.689753 7.462159 5.209821 6.568499 4.495493 30 H 6.322396 5.153231 3.095963 4.495536 2.597096 31 H 6.400873 5.427347 3.334109 4.150324 2.097780 32 H 1.009160 2.504598 4.711367 4.069406 5.509534 33 H 1.008818 3.233340 4.770037 2.793402 4.729109 34 H 9.713901 8.499662 6.124308 7.352920 5.182253 35 H 6.057290 4.274880 1.918906 4.918199 2.991166 36 H 8.973144 9.466159 8.302726 6.146766 6.004244 37 H 8.638392 8.892178 7.916861 6.511631 6.308139 16 17 18 19 20 16 O 0.000000 17 O 2.697991 0.000000 18 O 7.178583 8.188649 0.000000 19 O 6.830475 7.045680 2.586736 0.000000 20 O 6.670727 7.692225 2.585201 2.606803 0.000000 21 O 3.030101 3.603821 5.034074 4.690885 5.418440 22 O 4.801247 5.764129 2.470175 2.493753 2.655506 23 P 6.265860 7.104188 1.606176 1.625535 1.473843 24 H 6.816590 4.200368 10.648334 8.966210 10.533248 25 H 5.431383 5.186081 5.118854 4.645265 6.320959 26 H 3.942401 4.944285 4.184657 3.492740 2.867400 27 H 4.229546 4.320748 4.242608 2.799049 3.629094 28 H 2.550010 4.424341 4.740307 4.955313 4.607759 29 H 2.086364 2.882797 6.472757 5.594251 5.377643 30 H 3.317531 2.076274 6.515157 5.058171 5.972477 31 H 2.826376 2.612922 7.086379 6.585061 7.403567 32 H 9.595426 7.511431 10.611394 9.012051 11.312536 33 H 9.052779 7.351544 9.215980 7.842089 10.199601 34 H 0.969685 3.610626 7.119761 7.007544 6.482458 35 H 3.610565 0.985765 8.559446 7.259876 8.205018 36 H 7.103586 7.994544 0.971946 2.785871 3.416641 37 H 7.549629 7.696817 3.103587 0.971918 2.641661 21 22 23 24 25 21 O 0.000000 22 O 2.862654 0.000000 23 P 4.420741 1.609460 0.000000 24 H 6.470206 8.595201 9.682780 0.000000 25 H 2.499102 3.849432 4.955215 6.437597 0.000000 26 H 3.384833 2.078373 2.805410 8.257333 5.145508 27 H 2.686820 2.075791 2.930548 6.923167 3.831159 28 H 2.052798 2.566141 4.060316 8.068168 4.339630 29 H 3.313490 4.059647 5.206657 6.773831 5.558593 30 H 2.771780 4.187851 5.325410 4.773624 4.112512 31 H 2.070700 4.918832 6.465634 5.240217 3.372918 32 H 7.783724 9.373773 10.120078 4.485094 6.198175 33 H 6.819613 8.210946 8.909339 5.266617 4.873048 34 H 3.549162 4.847148 6.239075 7.767556 6.028625 35 H 3.963691 6.212596 7.510377 3.227401 5.081146 36 H 4.667471 2.540052 2.173169 10.246494 4.397089 37 H 5.588902 3.318265 2.159123 9.511029 5.561898 26 27 28 29 30 26 H 0.000000 27 H 1.787416 0.000000 28 H 2.509430 3.060252 0.000000 29 H 2.518451 2.927961 2.780577 0.000000 30 H 3.491042 2.418221 3.760520 2.411085 0.000000 31 H 5.039436 4.301618 3.498827 3.890359 3.045236 32 H 9.926327 8.193643 9.788978 9.468484 7.085926 33 H 9.066398 7.330104 8.840781 8.955643 6.642885 34 H 3.877322 4.556411 2.451346 2.306930 4.052363 35 H 5.576733 4.672117 5.129386 3.731300 2.297899 36 H 4.515279 4.274110 4.699667 6.588952 6.374054 37 H 3.981646 3.448051 5.743654 6.134511 5.666483 31 32 33 34 35 31 H 0.000000 32 H 7.194807 0.000000 33 H 6.551213 1.742862 0.000000 34 H 3.666506 10.509963 9.906439 0.000000 35 H 2.790501 6.625316 6.596350 4.549308 0.000000 36 H 6.653703 9.970872 8.509244 7.138667 8.291580 37 H 7.449464 9.522558 8.414246 7.693094 7.906207 36 37 36 H 0.000000 37 H 3.472901 0.000000 Framework group C1[X(C10H14N5O7P)] Deg. of freedom 105 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.526608 0.408939 -1.032315 2 6 0 1.187591 -1.156920 1.295987 3 6 0 -2.391291 0.686346 -0.451510 4 6 0 3.074838 -1.357334 0.347067 5 6 0 4.321541 -1.731942 -0.196849 6 6 0 2.673510 -0.038753 0.113656 7 6 0 -1.650141 1.631973 0.483351 8 6 0 -0.875705 2.755534 -0.238536 9 6 0 0.492949 2.094707 -0.454915 10 6 0 0.639338 1.299762 0.865899 11 7 0 4.816584 -2.984800 -0.070015 12 7 0 5.036828 -0.818972 -0.883180 13 7 0 3.362744 0.888484 -0.576334 14 7 0 2.131702 -2.044297 1.088160 15 7 0 1.442695 0.078715 0.724143 16 8 0 -0.687951 3.875489 0.607069 17 8 0 1.502550 3.016091 -0.712890 18 8 0 -4.710007 -2.062252 0.920678 19 8 0 -3.165290 -2.243669 -1.146238 20 8 0 -5.236800 -0.661717 -1.187461 21 8 0 -0.665203 0.915818 1.256178 22 8 0 -3.118107 -0.258046 0.361700 23 15 0 -4.171259 -1.243857 -0.352028 24 1 0 5.138590 1.108197 -1.597338 25 1 0 0.271226 -1.326047 1.841539 26 1 0 -3.100761 1.247661 -1.070844 27 1 0 -1.698408 0.139763 -1.099502 28 1 0 -2.373004 2.053023 1.191677 29 1 0 -1.340011 3.044233 -1.192027 30 1 0 0.382737 1.359242 -1.271264 31 1 0 1.096069 1.937750 1.632173 32 1 0 5.766092 -3.158249 -0.364557 33 1 0 4.362924 -3.637060 0.551646 34 1 0 -1.545600 4.312606 0.723930 35 1 0 2.329818 2.488783 -0.809368 36 1 0 -3.992970 -2.346985 1.511834 37 1 0 -3.610665 -2.606561 -1.930186 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3643458 0.1333371 0.1065680 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.25403 -19.19894 -19.19865 -19.19707 -19.17921 Alpha occ. eigenvalues -- -19.16312 -19.13480 -19.12068 -14.40610 -14.36773 Alpha occ. eigenvalues -- -14.34522 -14.33479 -14.33044 -10.29320 -10.28375 Alpha occ. eigenvalues -- -10.26870 -10.26610 -10.26459 -10.26196 -10.26135 Alpha occ. eigenvalues -- -10.25966 -10.25385 -10.21926 -6.69954 -4.86355 Alpha occ. eigenvalues -- -4.86339 -4.86132 -1.11181 -1.08349 -1.04944 Alpha occ. eigenvalues -- -1.04746 -1.04215 -1.03356 -1.01491 -0.98601 Alpha occ. eigenvalues -- -0.97183 -0.94481 -0.90067 -0.86894 -0.80448 Alpha occ. eigenvalues -- -0.77384 -0.76884 -0.71523 -0.67086 -0.65722 Alpha occ. eigenvalues -- -0.64799 -0.62861 -0.60936 -0.59467 -0.58177 Alpha occ. eigenvalues -- -0.57442 -0.56550 -0.55343 -0.53280 -0.52928 Alpha occ. eigenvalues -- -0.51889 -0.50871 -0.50221 -0.48741 -0.47143 Alpha occ. eigenvalues -- -0.46590 -0.46292 -0.46001 -0.45293 -0.44459 Alpha occ. eigenvalues -- -0.43375 -0.43225 -0.42490 -0.40785 -0.40251 Alpha occ. eigenvalues -- -0.39142 -0.38273 -0.37907 -0.37693 -0.36631 Alpha occ. eigenvalues -- -0.35825 -0.35256 -0.33628 -0.33309 -0.32269 Alpha occ. eigenvalues -- -0.30821 -0.30056 -0.29823 -0.29362 -0.28927 Alpha occ. eigenvalues -- -0.28063 -0.27257 -0.26525 -0.25714 -0.22772 Alpha virt. eigenvalues -- -0.02830 -0.00299 0.02291 0.03313 0.05222 Alpha virt. eigenvalues -- 0.06330 0.07156 0.07802 0.08007 0.09035 Alpha virt. eigenvalues -- 0.10678 0.11459 0.12550 0.12682 0.13371 Alpha virt. eigenvalues -- 0.13676 0.14219 0.14985 0.15146 0.15565 Alpha virt. eigenvalues -- 0.16334 0.16753 0.17270 0.19285 0.20318 Alpha virt. eigenvalues -- 0.20776 0.21839 0.22821 0.24040 0.24257 Alpha virt. eigenvalues -- 0.25130 0.26020 0.27069 0.28563 0.29254 Alpha virt. eigenvalues -- 0.30945 0.31413 0.31833 0.33019 0.33703 Alpha virt. eigenvalues -- 0.34590 0.37381 0.37521 0.38943 0.40053 Alpha virt. eigenvalues -- 0.44195 0.47573 0.48649 0.50146 0.50494 Alpha virt. eigenvalues -- 0.51812 0.53269 0.53737 0.54584 0.56233 Alpha virt. eigenvalues -- 0.56967 0.57222 0.58032 0.58482 0.58712 Alpha virt. eigenvalues -- 0.59244 0.60655 0.60993 0.62610 0.63002 Alpha virt. eigenvalues -- 0.63922 0.64605 0.65426 0.66164 0.66643 Alpha virt. eigenvalues -- 0.68160 0.68383 0.69759 0.70357 0.73750 Alpha virt. eigenvalues -- 0.74014 0.74403 0.75165 0.75490 0.76890 Alpha virt. eigenvalues -- 0.77379 0.78715 0.79670 0.80041 0.80990 Alpha virt. eigenvalues -- 0.81616 0.82853 0.83619 0.84679 0.84939 Alpha virt. eigenvalues -- 0.85614 0.85916 0.86122 0.87126 0.87389 Alpha virt. eigenvalues -- 0.88033 0.88417 0.90254 0.91160 0.91708 Alpha virt. eigenvalues -- 0.92489 0.93063 0.93712 0.95617 0.96495 Alpha virt. eigenvalues -- 0.96723 0.97624 0.97701 0.98470 0.99413 Alpha virt. eigenvalues -- 0.99555 1.00750 1.01061 1.02095 1.03888 Alpha virt. eigenvalues -- 1.04279 1.04890 1.06426 1.09285 1.10517 Alpha virt. eigenvalues -- 1.10812 1.11766 1.13951 1.14507 1.17066 Alpha virt. eigenvalues -- 1.17767 1.19775 1.21386 1.21765 1.23151 Alpha virt. eigenvalues -- 1.24008 1.24758 1.27556 1.28774 1.29694 Alpha virt. eigenvalues -- 1.31288 1.32031 1.32675 1.34067 1.34213 Alpha virt. eigenvalues -- 1.36440 1.37243 1.39067 1.39894 1.40872 Alpha virt. eigenvalues -- 1.42845 1.44147 1.45878 1.46251 1.48103 Alpha virt. eigenvalues -- 1.49996 1.50651 1.52296 1.52925 1.54774 Alpha virt. eigenvalues -- 1.56538 1.57911 1.58393 1.59407 1.61035 Alpha virt. eigenvalues -- 1.62565 1.64576 1.67455 1.68285 1.70122 Alpha virt. eigenvalues -- 1.71112 1.71536 1.72143 1.73672 1.74047 Alpha virt. eigenvalues -- 1.74369 1.75171 1.75567 1.77122 1.78558 Alpha virt. eigenvalues -- 1.79150 1.79866 1.80528 1.81664 1.82431 Alpha virt. eigenvalues -- 1.83245 1.84616 1.85951 1.89155 1.89521 Alpha virt. eigenvalues -- 1.90843 1.91265 1.93362 1.94013 1.95746 Alpha virt. eigenvalues -- 1.96439 1.97627 1.99520 2.00994 2.01781 Alpha virt. eigenvalues -- 2.02775 2.05414 2.06069 2.08193 2.08906 Alpha virt. eigenvalues -- 2.11705 2.12199 2.13886 2.14187 2.15578 Alpha virt. eigenvalues -- 2.16067 2.17796 2.18510 2.19687 2.21046 Alpha virt. eigenvalues -- 2.21673 2.22295 2.24191 2.25389 2.26412 Alpha virt. eigenvalues -- 2.28167 2.30582 2.32708 2.34319 2.35319 Alpha virt. eigenvalues -- 2.36832 2.37362 2.38770 2.39344 2.41221 Alpha virt. eigenvalues -- 2.41843 2.43053 2.46138 2.46839 2.48531 Alpha virt. eigenvalues -- 2.49002 2.50855 2.51586 2.54615 2.56350 Alpha virt. eigenvalues -- 2.57860 2.61422 2.62440 2.63121 2.63576 Alpha virt. eigenvalues -- 2.65356 2.66222 2.66649 2.67252 2.69759 Alpha virt. eigenvalues -- 2.72626 2.73383 2.74338 2.76225 2.78740 Alpha virt. eigenvalues -- 2.81550 2.84152 2.85987 2.88881 2.91143 Alpha virt. eigenvalues -- 2.93102 2.97872 2.99240 3.00476 3.01580 Alpha virt. eigenvalues -- 3.07830 3.20334 3.27381 3.43569 3.49632 Alpha virt. eigenvalues -- 3.65265 3.75206 3.78036 3.84771 3.88208 Alpha virt. eigenvalues -- 3.94526 4.00141 4.03325 4.06667 4.12584 Alpha virt. eigenvalues -- 4.15531 4.18296 4.24630 4.29986 4.34526 Alpha virt. eigenvalues -- 4.35426 4.41780 4.47790 4.50248 4.60536 Alpha virt. eigenvalues -- 4.66253 4.73263 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.176987 2 C 0.227705 3 C -0.048715 4 C 0.186780 5 C 0.501280 6 C 0.564009 7 C 0.111823 8 C 0.062367 9 C 0.114111 10 C 0.297989 11 N -0.777737 12 N -0.512655 13 N -0.567675 14 N -0.530607 15 N -0.547755 16 O -0.608745 17 O -0.648735 18 O -0.613766 19 O -0.655239 20 O -0.543136 21 O -0.522095 22 O -0.528830 23 P 1.147701 24 H 0.154224 25 H 0.185557 26 H 0.172880 27 H 0.170835 28 H 0.155741 29 H 0.143600 30 H 0.130209 31 H 0.181983 32 H 0.348817 33 H 0.359483 34 H 0.398379 35 H 0.429869 36 H 0.441317 37 H 0.442047 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.331211 2 C 0.413263 3 C 0.294999 4 C 0.186780 5 C 0.501280 6 C 0.564009 7 C 0.267564 8 C 0.205966 9 C 0.244319 10 C 0.479971 11 N -0.069437 12 N -0.512655 13 N -0.567675 14 N -0.530607 15 N -0.547755 16 O -0.210366 17 O -0.218866 18 O -0.172449 19 O -0.213192 20 O -0.543136 21 O -0.522095 22 O -0.528830 23 P 1.147701 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 H 0.000000 35 H 0.000000 36 H 0.000000 37 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 9564.3055 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2111 Y= -2.4268 Z= 0.4398 Tot= 2.7476 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C10H14N5O7P1\MILO\03-Oct-2006\ 0\\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\AMP_3322\\0,1\C,-1.9110757986,-3 .7947423217,-1.9159341698\C,-1.2246377525,-1.0174198167,1.3760594491\C ,1.5543777253,1.9824330192,-0.2169667022\C,-2.4634709227,-2.3015006238 ,0.2276939317\C,-3.4714608004,-3.0863245743,-0.3710165243\C,-1.2007185 589,-2.3631130566,-0.3688466871\C,2.2594510361,0.6938212768,0.18282445 1\C,2.7139659709,-0.1738934791,-1.0103853268\C,1.4813786844,-1.0620279 172,-1.2309992478\C,1.0400709686,-1.3084389591,0.2327104932\N,-4.74436 83802,-3.0978537306,0.0876550411\N,-3.1639844192,-3.8356986261,-1.4480 935707\N,-0.8701501428,-3.0937827444,-1.4494696819\N,-2.4612050633,-1. 452842345,1.3187558186\N,-0.4061783905,-1.5181842906,0.3769408036\O,3. 7957098177,-1.0141759327,-0.652120141\O,1.7653363925,-2.2056379228,-1. 9701325844\O,0.539393357,4.5992960887,2.4166561315\O,-0.7927782097,3.9 56218895,0.2946349119\O,1.4884016189,5.2008511966,0.0883999523\O,1.382 9082883,-0.1456510677,0.9620557162\O,1.2547375191,2.7139963259,0.98987 96208\P,0.7062727749,4.2219085193,0.8643895958\H,-1.7134632162,-4.4126 337809,-2.7887993381\H,-0.8332127631,-0.3221489082,2.1036179476\H,2.21 02891675,2.5898721641,-0.8516276794\H,0.620792967,1.7785139965,-0.7513 541111\H,3.1122247888,0.9514774319,0.8215165409\H,2.9465091175,0.42322 03453,-1.9033859871\H,0.7038209117,-0.4404396762,-1.7090308792\H,1.566 9542811,-2.1820822099,0.6351415783\H,-5.3873676604,-3.774057577,-0.296 66885\H,-4.9588032368,-2.6535967425,0.9676361296\H,4.5835655213,-0.460 2897083,-0.5390603539\H,0.9179737247,-2.7060232727,-2.0277904161\H,0.1 122635293,3.8920935185,2.9286175988\H,-1.0913875687,4.724056839,-0.221 0018534\\Version=IA64L-G03RevC.02\State=1-A\HF=-1531.2346435\RMSD=5.77 9e-09\RMSF=1.790e-05\Dipole=-0.9964132,-0.1194691,0.4017926\PG=C01 [X( C10H14N5O7P1)]\\@ Other things may change us, but we start and end with family. -- Anthony Brandt Job cpu time: 0 days 1 hours 8 minutes 15.2 seconds. File lengths (MBytes): RWF= 104 Int= 0 D2E= 0 Chk= 23 Scr= 1 Normal termination of Gaussian 03 at Tue Oct 3 21:44:06 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-31259.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 4115. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 3-Oct-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- -------- AMP_3322 -------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,-1.9110757986,-3.7947423217,-1.9159341698 C,0,-1.2246377525,-1.0174198167,1.3760594491 C,0,1.5543777253,1.9824330192,-0.2169667022 C,0,-2.4634709227,-2.3015006238,0.2276939317 C,0,-3.4714608004,-3.0863245743,-0.3710165243 C,0,-1.2007185589,-2.3631130566,-0.3688466871 C,0,2.2594510361,0.6938212768,0.182824451 C,0,2.7139659709,-0.1738934791,-1.0103853268 C,0,1.4813786844,-1.0620279172,-1.2309992478 C,0,1.0400709686,-1.3084389591,0.2327104932 N,0,-4.7443683802,-3.0978537306,0.0876550411 N,0,-3.1639844192,-3.8356986261,-1.4480935707 N,0,-0.8701501428,-3.0937827444,-1.4494696819 N,0,-2.4612050633,-1.452842345,1.3187558186 N,0,-0.4061783905,-1.5181842906,0.3769408036 O,0,3.7957098177,-1.0141759327,-0.652120141 O,0,1.7653363925,-2.2056379228,-1.9701325844 O,0,0.539393357,4.5992960887,2.4166561315 O,0,-0.7927782097,3.956218895,0.2946349119 O,0,1.4884016189,5.2008511966,0.0883999523 O,0,1.3829082883,-0.1456510677,0.9620557162 O,0,1.2547375191,2.7139963259,0.9898796208 P,0,0.7062727749,4.2219085193,0.8643895958 H,0,-1.7134632162,-4.4126337809,-2.7887993381 H,0,-0.8332127631,-0.3221489082,2.1036179476 H,0,2.2102891675,2.5898721641,-0.8516276794 H,0,0.620792967,1.7785139965,-0.7513541111 H,0,3.1122247888,0.9514774319,0.8215165409 H,0,2.9465091175,0.4232203453,-1.9033859871 H,0,0.7038209117,-0.4404396762,-1.7090308792 H,0,1.5669542811,-2.1820822099,0.6351415783 H,0,-5.3873676604,-3.774057577,-0.29666885 H,0,-4.9588032368,-2.6535967425,0.9676361296 H,0,4.5835655213,-0.4602897083,-0.5390603539 H,0,0.9179737247,-2.7060232727,-2.0277904161 H,0,0.1122635293,3.8920935185,2.9286175988 H,0,-1.0913875687,4.724056839,-0.2210018534 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.361415 0.000000 3 C 6.947778 4.388596 0.000000 4 C 2.670216 2.121866 5.890069 0.000000 5 C 2.307255 3.518644 7.139684 1.410832 0.000000 6 C 2.224331 2.203670 5.147562 1.397927 2.383130 7 C 6.476518 4.060915 1.522328 5.592849 6.887641 8 C 5.943196 4.681800 2.573694 5.732836 6.866626 9 C 4.409718 3.757828 3.209725 4.384737 5.419222 10 C 4.416746 2.553594 3.361035 3.641566 4.886643 11 N 3.539431 4.286805 8.097920 2.419976 1.353073 12 N 1.338033 4.436170 7.591395 2.377551 1.347664 13 N 1.338828 3.524281 5.758938 2.445253 2.816014 14 N 4.031173 1.312241 5.503132 1.382260 2.558166 15 N 3.564366 1.385236 4.055962 2.206425 3.523416 16 O 6.472726 5.414556 3.767306 6.450474 7.562049 17 O 4.005521 4.642069 4.545111 4.766806 5.545884 18 O 9.758894 5.978473 3.848913 7.837713 9.106417 19 O 8.137236 5.108137 3.109133 6.477249 7.564116 20 O 9.823162 6.905472 3.233546 8.480683 9.668949 21 O 5.696404 2.780409 2.438901 4.470079 5.830055 22 O 7.799347 4.496655 1.442722 6.289770 7.604782 23 P 8.879606 5.607208 2.627520 7.280627 8.508229 24 H 1.087536 5.395598 7.628236 3.757476 3.270371 25 H 5.420101 1.079795 4.049296 3.177210 4.552454 26 H 7.673441 5.456544 1.096356 6.850876 8.045650 27 H 6.231195 3.968469 1.094867 5.207469 6.368505 28 H 7.433289 4.795044 2.137336 6.482505 7.814787 29 H 6.433312 5.498061 2.685737 6.421331 7.473647 30 H 4.258150 3.683699 2.969851 4.152853 5.120934 31 H 4.604927 3.114223 4.250816 4.052728 5.216861 32 H 3.834978 5.265491 9.018390 3.315502 2.036959 33 H 4.348084 4.097301 8.081929 2.626437 2.047299 34 H 7.429315 6.141116 3.904692 7.323844 8.473945 35 H 3.033371 4.362151 5.066134 4.084730 4.707087 36 H 9.308653 5.319874 3.952366 7.231183 8.510522 37 H 8.724370 5.960949 3.810064 7.172336 8.166352 6 7 8 9 10 6 C 0.000000 7 C 4.649942 0.000000 8 C 4.530895 1.543782 0.000000 9 C 3.103188 2.384806 1.535163 0.000000 10 C 2.548597 2.344872 2.373690 1.548521 0.000000 11 N 3.647697 7.964882 8.085913 6.681569 6.056631 12 N 2.680988 7.251903 6.939071 5.414774 5.185193 13 N 1.345697 5.177329 4.643752 3.115356 3.109040 14 N 2.294651 5.308776 5.817474 4.711470 3.668689 15 N 1.378912 3.469327 3.669754 2.521194 1.468480 16 O 5.183066 2.444275 1.415838 2.386110 2.909134 17 O 3.374374 3.645029 2.439057 1.390969 2.486663 18 O 7.698192 4.816777 6.265518 6.800244 6.318357 19 O 6.367148 4.468987 5.572985 5.716830 5.574925 20 O 8.040771 4.573484 5.621140 6.400353 6.526307 21 O 3.655621 1.442305 2.379713 2.378851 1.414764 22 O 5.801072 2.396225 3.803987 4.386574 4.098704 23 P 6.965630 3.914626 5.183502 5.736848 5.576305 24 H 3.212415 7.119725 6.382147 4.884702 5.132981 25 H 3.227023 3.779711 4.722444 4.126067 2.825288 26 H 6.033251 2.160444 2.813769 3.743208 4.212129 27 H 4.540627 2.175879 2.874085 3.006550 3.267026 28 H 5.568209 1.096147 2.186535 3.305553 3.122136 29 H 5.226659 2.213040 1.099123 2.191957 3.346051 30 H 3.019940 2.699194 2.144723 1.104302 2.153334 31 H 2.949708 2.992484 2.838348 2.178147 1.096727 32 H 4.418598 8.869368 8.893941 7.443639 6.904454 33 H 3.999221 7.995269 8.302583 6.988779 6.191612 34 H 6.091605 2.693436 1.949249 3.234877 3.724425 35 H 2.712663 4.271454 3.266861 1.911811 2.660454 36 H 7.191996 4.730617 6.230317 6.612126 5.930791 37 H 7.089555 5.256805 6.252500 6.412332 6.414045 11 12 13 14 15 11 N 0.000000 12 N 2.323909 0.000000 13 N 4.168013 2.410833 0.000000 14 N 3.071564 3.718516 3.589877 0.000000 15 N 4.625898 4.038207 2.456330 2.261508 0.000000 16 O 8.821673 7.551947 5.170182 6.574630 4.355325 17 O 6.885259 5.218029 2.829431 5.408063 3.270600 18 O 9.622292 9.990017 8.724517 6.843782 6.517523 19 O 8.088130 8.329088 7.262948 5.752427 5.488654 20 O 10.378628 10.279336 8.759496 7.834846 6.986997 21 O 6.857375 6.332417 4.425292 4.075928 2.329600 22 O 8.401243 8.268453 6.647997 5.592757 4.587558 23 P 9.159243 9.233174 7.833160 6.514765 5.867182 24 H 4.380528 2.057756 2.060182 5.117762 4.484277 25 H 5.202478 5.512911 4.506412 2.131862 2.143426 26 H 9.033257 8.398009 6.492338 6.548050 5.023088 27 H 7.298483 6.806568 5.142913 4.921964 3.632622 28 H 8.869143 8.213342 6.113985 6.090248 4.321578 29 H 8.689753 7.462159 5.209821 6.568499 4.495493 30 H 6.322396 5.153231 3.095963 4.495536 2.597096 31 H 6.400873 5.427347 3.334109 4.150324 2.097780 32 H 1.009160 2.504598 4.711367 4.069406 5.509534 33 H 1.008818 3.233340 4.770037 2.793402 4.729109 34 H 9.713901 8.499662 6.124308 7.352920 5.182253 35 H 6.057290 4.274880 1.918906 4.918199 2.991166 36 H 8.973144 9.466159 8.302726 6.146766 6.004244 37 H 8.638392 8.892178 7.916861 6.511631 6.308139 16 17 18 19 20 16 O 0.000000 17 O 2.697991 0.000000 18 O 7.178583 8.188649 0.000000 19 O 6.830475 7.045680 2.586736 0.000000 20 O 6.670727 7.692225 2.585201 2.606803 0.000000 21 O 3.030101 3.603821 5.034074 4.690885 5.418440 22 O 4.801247 5.764129 2.470175 2.493753 2.655506 23 P 6.265860 7.104188 1.606176 1.625535 1.473843 24 H 6.816590 4.200368 10.648334 8.966210 10.533248 25 H 5.431383 5.186081 5.118854 4.645265 6.320959 26 H 3.942401 4.944285 4.184657 3.492740 2.867400 27 H 4.229546 4.320748 4.242608 2.799049 3.629094 28 H 2.550010 4.424341 4.740307 4.955313 4.607759 29 H 2.086364 2.882797 6.472757 5.594251 5.377643 30 H 3.317531 2.076274 6.515157 5.058171 5.972477 31 H 2.826376 2.612922 7.086379 6.585061 7.403567 32 H 9.595426 7.511431 10.611394 9.012051 11.312536 33 H 9.052779 7.351544 9.215980 7.842089 10.199601 34 H 0.969685 3.610626 7.119761 7.007544 6.482458 35 H 3.610565 0.985765 8.559446 7.259876 8.205018 36 H 7.103586 7.994544 0.971946 2.785871 3.416641 37 H 7.549629 7.696817 3.103587 0.971918 2.641661 21 22 23 24 25 21 O 0.000000 22 O 2.862654 0.000000 23 P 4.420741 1.609460 0.000000 24 H 6.470206 8.595201 9.682780 0.000000 25 H 2.499102 3.849432 4.955215 6.437597 0.000000 26 H 3.384833 2.078373 2.805410 8.257333 5.145508 27 H 2.686820 2.075791 2.930548 6.923167 3.831159 28 H 2.052798 2.566141 4.060316 8.068168 4.339630 29 H 3.313490 4.059647 5.206657 6.773831 5.558593 30 H 2.771780 4.187851 5.325410 4.773624 4.112512 31 H 2.070700 4.918832 6.465634 5.240217 3.372918 32 H 7.783724 9.373773 10.120078 4.485094 6.198175 33 H 6.819613 8.210946 8.909339 5.266617 4.873048 34 H 3.549162 4.847148 6.239075 7.767556 6.028625 35 H 3.963691 6.212596 7.510377 3.227401 5.081146 36 H 4.667471 2.540052 2.173169 10.246494 4.397089 37 H 5.588902 3.318265 2.159123 9.511029 5.561898 26 27 28 29 30 26 H 0.000000 27 H 1.787416 0.000000 28 H 2.509430 3.060252 0.000000 29 H 2.518451 2.927961 2.780577 0.000000 30 H 3.491042 2.418221 3.760520 2.411085 0.000000 31 H 5.039436 4.301618 3.498827 3.890359 3.045236 32 H 9.926327 8.193643 9.788978 9.468484 7.085926 33 H 9.066398 7.330104 8.840781 8.955643 6.642885 34 H 3.877322 4.556411 2.451346 2.306930 4.052363 35 H 5.576733 4.672117 5.129386 3.731300 2.297899 36 H 4.515279 4.274110 4.699667 6.588952 6.374054 37 H 3.981646 3.448051 5.743654 6.134511 5.666483 31 32 33 34 35 31 H 0.000000 32 H 7.194807 0.000000 33 H 6.551213 1.742862 0.000000 34 H 3.666506 10.509963 9.906439 0.000000 35 H 2.790501 6.625316 6.596350 4.549308 0.000000 36 H 6.653703 9.970872 8.509244 7.138667 8.291580 37 H 7.449464 9.522558 8.414246 7.693094 7.906207 36 37 36 H 0.000000 37 H 3.472901 0.000000 Framework group C1[X(C10H14N5O7P)] Deg. of freedom 105 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.526608 0.408939 -1.032315 2 6 0 1.187591 -1.156920 1.295987 3 6 0 -2.391291 0.686346 -0.451510 4 6 0 3.074838 -1.357334 0.347067 5 6 0 4.321541 -1.731942 -0.196849 6 6 0 2.673510 -0.038753 0.113656 7 6 0 -1.650141 1.631973 0.483351 8 6 0 -0.875705 2.755534 -0.238536 9 6 0 0.492949 2.094707 -0.454915 10 6 0 0.639338 1.299762 0.865899 11 7 0 4.816584 -2.984800 -0.070015 12 7 0 5.036828 -0.818972 -0.883180 13 7 0 3.362744 0.888484 -0.576334 14 7 0 2.131702 -2.044297 1.088160 15 7 0 1.442695 0.078715 0.724143 16 8 0 -0.687951 3.875489 0.607069 17 8 0 1.502550 3.016091 -0.712890 18 8 0 -4.710007 -2.062252 0.920678 19 8 0 -3.165290 -2.243669 -1.146238 20 8 0 -5.236800 -0.661717 -1.187461 21 8 0 -0.665203 0.915818 1.256178 22 8 0 -3.118107 -0.258046 0.361700 23 15 0 -4.171259 -1.243857 -0.352028 24 1 0 5.138590 1.108197 -1.597338 25 1 0 0.271226 -1.326047 1.841539 26 1 0 -3.100761 1.247661 -1.070844 27 1 0 -1.698408 0.139763 -1.099502 28 1 0 -2.373004 2.053023 1.191677 29 1 0 -1.340011 3.044233 -1.192027 30 1 0 0.382737 1.359242 -1.271264 31 1 0 1.096069 1.937750 1.632173 32 1 0 5.766092 -3.158249 -0.364557 33 1 0 4.362924 -3.637060 0.551646 34 1 0 -1.545600 4.312606 0.723930 35 1 0 2.329818 2.488783 -0.809368 36 1 0 -3.992970 -2.346985 1.511834 37 1 0 -3.610665 -2.606561 -1.930186 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3643458 0.1333371 0.1065680 287 basis functions, 447 primitive gaussians, 287 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2221.9644890598 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the checkpoint file: temp.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) SCF Done: E(RPBE+HF-PBE) = -1521.76152387 A.U. after 12 cycles Convg = 0.9313D-08 -V/T = 2.0085 S**2 = 0.0000 NROrb= 287 NOA= 90 NOB= 90 NVA= 197 NVB= 197 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 71.9894 Anisotropy = 118.9896 XX= 64.0308 YX= -8.6905 ZX= 49.9944 XY= -17.3114 YY= 43.1023 ZY= 46.2585 XZ= 52.8779 YZ= 40.9915 ZZ= 108.8351 Eigenvalues: -1.2303 65.8827 151.3158 2 C Isotropic = 83.1633 Anisotropy = 85.2158 XX= 78.8444 YX= -25.9309 ZX= 42.6144 XY= -16.6574 YY= 67.2750 ZY= 30.4309 XZ= 44.3289 YZ= 38.3975 ZZ= 103.3704 Eigenvalues: 16.7226 92.7934 139.9738 3 C Isotropic = 144.8567 Anisotropy = 45.8696 XX= 142.3548 YX= 19.1874 ZX= -4.7285 XY= 27.2313 YY= 152.0197 ZY= -10.9528 XZ= -9.4136 YZ= -10.1487 ZZ= 140.1957 Eigenvalues: 123.3782 135.7556 175.4364 4 C Isotropic = 99.1856 Anisotropy = 92.4139 XX= 87.1738 YX= 16.0567 ZX= 35.2523 XY= 7.4877 YY= 76.6354 ZY= 24.0689 XZ= 36.7558 YZ= 20.1545 ZZ= 133.7476 Eigenvalues: 67.5527 69.2092 160.7949 5 C Isotropic = 70.9081 Anisotropy = 131.8054 XX= 57.9616 YX= 7.3766 ZX= 51.7952 XY= 33.1002 YY= 32.3570 ZY= 25.3692 XZ= 43.7279 YZ= 37.4776 ZZ= 122.4057 Eigenvalues: 20.6328 33.3132 158.7784 6 C Isotropic = 75.4369 Anisotropy = 112.0682 XX= 44.2147 YX= 23.5378 ZX= 50.5232 XY= 7.3496 YY= 65.9029 ZY= 23.4256 XZ= 55.6179 YZ= 10.2624 ZZ= 116.1929 Eigenvalues: 15.3725 60.7891 150.1490 7 C Isotropic = 124.1141 Anisotropy = 32.6721 XX= 128.8550 YX= -5.8270 ZX= 3.7443 XY= 1.0279 YY= 129.6133 ZY= -18.9978 XZ= 14.2694 YZ= -20.1623 ZZ= 113.8740 Eigenvalues: 99.3228 127.1241 145.8955 8 C Isotropic = 135.9061 Anisotropy = 21.3383 XX= 132.8619 YX= 6.6483 ZX= -3.1778 XY= 3.6975 YY= 147.3136 ZY= 4.8394 XZ= -6.4245 YZ= 8.4217 ZZ= 127.5427 Eigenvalues: 121.9616 135.6250 150.1316 9 C Isotropic = 132.4404 Anisotropy = 33.9059 XX= 145.6879 YX= 13.7037 ZX= -6.4216 XY= 0.4106 YY= 128.8897 ZY= -16.5302 XZ= -6.3788 YZ= -22.0509 ZZ= 122.7435 Eigenvalues: 106.2806 135.9962 155.0443 10 C Isotropic = 119.6588 Anisotropy = 34.5757 XX= 136.2136 YX= -1.6854 ZX= -13.1604 XY= 7.6592 YY= 107.6778 ZY= -12.0622 XZ= -8.3217 YZ= -14.4999 ZZ= 115.0849 Eigenvalues: 97.1132 119.1539 142.7092 11 N Isotropic = 200.1509 Anisotropy = 64.4278 XX= 182.5855 YX= -21.4123 ZX= 21.8296 XY= -38.3813 YY= 228.3213 ZY= 12.3099 XZ= 27.9181 YZ= 10.8371 ZZ= 189.5458 Eigenvalues: 149.1772 208.1727 243.1028 12 N Isotropic = 45.0658 Anisotropy = 349.4968 XX= 39.6864 YX= 36.0702 ZX= 115.1847 XY= 40.5262 YY= -90.4067 ZY= 102.6039 XZ= 111.2443 YZ= 96.8507 ZZ= 185.9178 Eigenvalues: -122.6610 -20.2052 278.0637 13 N Isotropic = 67.0181 Anisotropy = 323.1174 XX= 15.1780 YX= 29.3121 ZX= 132.7273 XY= 16.3516 YY= 11.1644 ZY= 86.1871 XZ= 146.8830 YZ= 82.9396 ZZ= 174.7120 Eigenvalues: -74.1332 -7.2422 282.4298 14 N Isotropic = 39.4421 Anisotropy = 349.3879 XX= -65.4820 YX= 27.5438 ZX= 173.9080 XY= 25.3644 YY= 29.2529 ZY= 66.6644 XZ= 173.2189 YZ= 72.3499 ZZ= 154.5555 Eigenvalues: -161.5586 7.5176 272.3674 15 N Isotropic = 115.1349 Anisotropy = 95.2208 XX= 101.1426 YX= 22.1367 ZX= 37.8417 XY= 43.7417 YY= 97.7399 ZY= 2.4029 XZ= 38.3833 YZ= 24.9319 ZZ= 146.5222 Eigenvalues: 62.3285 104.4607 178.6154 16 O Isotropic = 296.9026 Anisotropy = 76.9643 XX= 327.3662 YX= -28.3627 ZX= -45.2476 XY= -6.3664 YY= 286.9242 ZY= -6.4043 XZ= -19.9694 YZ= 14.4745 ZZ= 276.4174 Eigenvalues: 259.8355 282.6602 348.2122 17 O Isotropic = 316.0185 Anisotropy = 48.3478 XX= 314.4131 YX= -18.1954 ZX= -0.7400 XY= -41.9535 YY= 321.3183 ZY= 1.9372 XZ= -21.1804 YZ= -16.3067 ZZ= 312.3240 Eigenvalues: 282.0361 317.7689 348.2503 18 O Isotropic = 264.8895 Anisotropy = 78.6621 XX= 241.9505 YX= 17.5123 ZX= -23.3927 XY= 14.3279 YY= 264.2231 ZY= -26.3102 XZ= -20.1213 YZ= -31.4945 ZZ= 288.4949 Eigenvalues: 232.2254 245.1121 317.3309 19 O Isotropic = 260.0568 Anisotropy = 103.6611 XX= 268.6929 YX= -52.7372 ZX= -30.7974 XY= -47.4485 YY= 270.0954 ZY= 28.3698 XZ= -7.2094 YZ= 15.9795 ZZ= 241.3819 Eigenvalues: 218.9983 232.0078 329.1642 20 O Isotropic = 220.8055 Anisotropy = 82.8686 XX= 248.4650 YX= -41.9665 ZX= 24.7474 XY= -30.3029 YY= 212.1559 ZY= -6.2048 XZ= 18.6436 YZ= 1.4854 ZZ= 201.7955 Eigenvalues: 183.5116 202.8537 276.0512 21 O Isotropic = 287.9854 Anisotropy = 63.4051 XX= 323.4674 YX= -8.8561 ZX= -4.9446 XY= -15.5075 YY= 291.7529 ZY= -71.7718 XZ= -25.1420 YZ= -38.8534 ZZ= 248.7361 Eigenvalues: 207.6816 326.0193 330.2555 22 O Isotropic = 270.5327 Anisotropy = 113.3227 XX= 285.6760 YX= 34.7034 ZX= 21.1811 XY= 16.7321 YY= 261.7221 ZY= 40.7423 XZ= 53.5885 YZ= 58.7611 ZZ= 264.2002 Eigenvalues: 212.0920 253.4251 346.0812 23 P Isotropic = 437.4431 Anisotropy = 213.1756 XX= 470.6889 YX= -62.0159 ZX= 103.3606 XY= -53.1031 YY= 418.9840 ZY= -53.4757 XZ= 71.8420 YZ= -65.9971 ZZ= 422.6565 Eigenvalues: 350.8958 381.8734 579.5602 24 H Isotropic = 23.3226 Anisotropy = 6.7529 XX= 25.4722 YX= -0.1022 ZX= -3.8814 XY= -0.2346 YY= 24.3708 ZY= -2.3433 XZ= -3.9359 YZ= -2.2893 ZZ= 20.1248 Eigenvalues: 17.4051 24.7382 27.8245 25 H Isotropic = 24.0502 Anisotropy = 5.1479 XX= 25.7625 YX= -0.3294 ZX= -2.0103 XY= -2.2207 YY= 25.5725 ZY= -3.0312 XZ= -0.9689 YZ= -3.7314 ZZ= 20.8154 Eigenvalues: 18.5525 26.1158 27.4821 26 H Isotropic = 28.0721 Anisotropy = 5.4355 XX= 29.0204 YX= 2.8394 ZX= 2.6638 XY= 2.4035 YY= 29.0710 ZY= -3.7654 XZ= 4.2943 YZ= -3.5371 ZZ= 26.1249 Eigenvalues: 21.2301 31.2906 31.6958 27 H Isotropic = 28.3108 Anisotropy = 7.8569 XX= 30.8345 YX= 3.3251 ZX= -2.3651 XY= 4.6946 YY= 27.1470 ZY= 0.7406 XZ= -1.9471 YZ= 2.5741 ZZ= 26.9509 Eigenvalues: 22.9199 28.4638 33.5487 28 H Isotropic = 27.7241 Anisotropy = 6.9518 XX= 30.8156 YX= -1.6453 ZX= -2.3873 XY= -2.0295 YY= 27.5802 ZY= 2.3686 XZ= -0.9613 YZ= 1.3732 ZZ= 24.7765 Eigenvalues: 23.7625 27.0511 32.3586 29 H Isotropic = 28.0054 Anisotropy = 6.4213 XX= 26.0024 YX= -0.4976 ZX= 3.7281 XY= 0.2006 YY= 28.0671 ZY= -0.0385 XZ= 3.3847 YZ= -2.1411 ZZ= 29.9467 Eigenvalues: 23.8636 27.8663 32.2863 30 H Isotropic = 27.8811 Anisotropy = 2.6309 XX= 29.3104 YX= 0.7218 ZX= 0.1256 XY= 0.9690 YY= 26.5424 ZY= 1.9519 XZ= -1.1926 YZ= -1.0305 ZZ= 27.7906 Eigenvalues: 26.0953 27.9130 29.6351 31 H Isotropic = 25.9175 Anisotropy = 4.8867 XX= 26.4870 YX= 0.7473 ZX= 2.1330 XY= -1.5739 YY= 26.3934 ZY= 2.4267 XZ= 1.0352 YZ= 4.1136 ZZ= 24.8720 Eigenvalues: 21.7914 26.7857 29.1753 32 H Isotropic = 27.5188 Anisotropy = 15.4414 XX= 34.4225 YX= -4.6982 ZX= -4.3592 XY= -6.2468 YY= 25.4137 ZY= 1.0469 XZ= -2.9720 YZ= -0.2783 ZZ= 22.7203 Eigenvalues: 21.1019 23.6415 37.8131 33 H Isotropic = 26.7692 Anisotropy = 13.1978 XX= 25.7349 YX= 0.1240 ZX= -4.2216 XY= 0.4434 YY= 31.4557 ZY= -6.2357 XZ= -4.5666 YZ= -6.6313 ZZ= 23.1171 Eigenvalues: 17.7979 26.9420 35.5678 34 H Isotropic = 32.2883 Anisotropy = 19.3255 XX= 36.6435 YX= -8.2028 ZX= -1.9435 XY= -7.6407 YY= 35.2388 ZY= 4.8524 XZ= -3.2925 YZ= 4.4147 ZZ= 24.9827 Eigenvalues: 23.1803 28.5127 45.1720 35 H Isotropic = 26.0949 Anisotropy = 27.8328 XX= 38.0406 YX= -9.9644 ZX= -5.5516 XY= -10.3703 YY= 27.8349 ZY= -2.5528 XZ= -5.4702 YZ= -3.0020 ZZ= 12.4093 Eigenvalues: 9.7642 23.8705 44.6501 36 H Isotropic = 28.9280 Anisotropy = 15.9461 XX= 28.3180 YX= -1.7197 ZX= 5.5725 XY= -1.2246 YY= 26.0419 ZY= -7.1095 XZ= 5.2675 YZ= -6.9940 ZZ= 32.4240 Eigenvalues: 20.9720 26.2532 39.5587 37 H Isotropic = 29.3417 Anisotropy = 18.0699 XX= 24.9337 YX= 1.6023 ZX= 3.2108 XY= 1.6776 YY= 28.1899 ZY= 8.2428 XZ= 3.2191 YZ= 8.5941 ZZ= 34.9014 Eigenvalues: 22.3755 24.2613 41.3883 End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -76.92803 -19.16315 -19.15555 -19.15348 -19.15345 Alpha occ. eigenvalues -- -19.12233 -19.09288 -19.07335 -14.40556 -14.35329 Alpha occ. eigenvalues -- -14.34240 -14.32686 -14.32393 -10.28638 -10.28222 Alpha occ. eigenvalues -- -10.26719 -10.25943 -10.25767 -10.25696 -10.25569 Alpha occ. eigenvalues -- -10.25211 -10.24367 -10.22007 -6.72162 -4.85416 Alpha occ. eigenvalues -- -4.85396 -4.85298 -1.13599 -1.12367 -1.08906 Alpha occ. eigenvalues -- -1.07281 -1.06618 -1.06434 -1.04154 -1.03632 Alpha occ. eigenvalues -- -0.99185 -0.98515 -0.94244 -0.91125 -0.83377 Alpha occ. eigenvalues -- -0.80753 -0.79958 -0.74084 -0.69962 -0.68942 Alpha occ. eigenvalues -- -0.66827 -0.63874 -0.62930 -0.61903 -0.59965 Alpha occ. eigenvalues -- -0.58529 -0.58264 -0.57184 -0.54700 -0.54316 Alpha occ. eigenvalues -- -0.53816 -0.53006 -0.51937 -0.50379 -0.48677 Alpha occ. eigenvalues -- -0.48363 -0.48033 -0.46950 -0.46344 -0.45074 Alpha occ. eigenvalues -- -0.44978 -0.44574 -0.42622 -0.42179 -0.40505 Alpha occ. eigenvalues -- -0.39386 -0.38628 -0.38028 -0.37717 -0.37193 Alpha occ. eigenvalues -- -0.35306 -0.34837 -0.33913 -0.33041 -0.32042 Alpha occ. eigenvalues -- -0.30792 -0.30345 -0.29510 -0.29493 -0.29296 Alpha occ. eigenvalues -- -0.28793 -0.27781 -0.26661 -0.25570 -0.23792 Alpha virt. eigenvalues -- -0.02213 0.00547 0.04672 0.05817 0.08527 Alpha virt. eigenvalues -- 0.09079 0.10399 0.11122 0.11743 0.12260 Alpha virt. eigenvalues -- 0.13703 0.14449 0.15258 0.16090 0.16524 Alpha virt. eigenvalues -- 0.16806 0.17054 0.17960 0.18526 0.18931 Alpha virt. eigenvalues -- 0.19029 0.20016 0.20472 0.22109 0.23525 Alpha virt. eigenvalues -- 0.24026 0.24831 0.25594 0.26863 0.27145 Alpha virt. eigenvalues -- 0.27529 0.28516 0.30559 0.31962 0.32836 Alpha virt. eigenvalues -- 0.35313 0.36708 0.36867 0.40510 0.41647 Alpha virt. eigenvalues -- 0.45491 0.45803 0.48731 0.52792 0.53970 Alpha virt. eigenvalues -- 0.54852 0.56405 0.62183 0.66469 0.67164 Alpha virt. eigenvalues -- 0.67472 0.69568 0.69845 0.70641 0.71911 Alpha virt. eigenvalues -- 0.72749 0.74358 0.75289 0.75970 0.76676 Alpha virt. eigenvalues -- 0.77573 0.78828 0.79471 0.80003 0.82453 Alpha virt. eigenvalues -- 0.82813 0.84421 0.84732 0.85581 0.87494 Alpha virt. eigenvalues -- 0.88407 0.88913 0.91336 0.91685 0.93607 Alpha virt. eigenvalues -- 0.94504 0.96062 0.97078 0.98507 1.00266 Alpha virt. eigenvalues -- 1.01073 1.02639 1.03631 1.04420 1.05420 Alpha virt. eigenvalues -- 1.05818 1.07476 1.08519 1.09265 1.10000 Alpha virt. eigenvalues -- 1.11161 1.11681 1.13773 1.14159 1.16687 Alpha virt. eigenvalues -- 1.17189 1.18578 1.21629 1.24602 1.27070 Alpha virt. eigenvalues -- 1.29234 1.31095 1.33652 1.37819 1.38972 Alpha virt. eigenvalues -- 1.39639 1.42826 1.43713 1.47374 1.48003 Alpha virt. eigenvalues -- 1.48266 1.49322 1.51869 1.54660 1.55541 Alpha virt. eigenvalues -- 1.56732 1.58088 1.59142 1.59987 1.61916 Alpha virt. eigenvalues -- 1.62187 1.63877 1.65160 1.66134 1.66894 Alpha virt. eigenvalues -- 1.69001 1.70647 1.71147 1.72343 1.74431 Alpha virt. eigenvalues -- 1.77934 1.82641 1.83222 1.86424 1.89118 Alpha virt. eigenvalues -- 1.92244 1.95388 1.97299 1.97860 1.98722 Alpha virt. eigenvalues -- 2.04695 2.06279 2.07533 2.07665 2.09796 Alpha virt. eigenvalues -- 2.11121 2.11371 2.12726 2.15679 2.16465 Alpha virt. eigenvalues -- 2.16935 2.18657 2.19821 2.20236 2.23829 Alpha virt. eigenvalues -- 2.24169 2.24613 2.29794 2.36513 2.37609 Alpha virt. eigenvalues -- 2.38172 2.40754 2.41996 2.42844 2.43301 Alpha virt. eigenvalues -- 2.46223 2.47518 2.52568 2.54181 2.58036 Alpha virt. eigenvalues -- 2.59166 2.62018 2.64694 2.67980 2.69409 Alpha virt. eigenvalues -- 2.72075 2.74198 2.74631 2.75088 2.76153 Alpha virt. eigenvalues -- 2.77193 2.81047 2.83107 2.83755 2.90953 Alpha virt. eigenvalues -- 2.91858 2.95157 3.00670 3.07968 3.14914 Alpha virt. eigenvalues -- 3.19600 3.23371 3.27399 3.31387 3.44579 Alpha virt. eigenvalues -- 3.45185 3.64825 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.312169 2 C 0.400712 3 C -0.014516 4 C 0.145492 5 C 0.628141 6 C 0.713397 7 C 0.031809 8 C 0.022571 9 C 0.081886 10 C 0.347240 11 N -0.616530 12 N -0.643923 13 N -0.692513 14 N -0.612892 15 N -0.848584 16 O -0.453439 17 O -0.494799 18 O -0.494678 19 O -0.518220 20 O -0.503281 21 O -0.528927 22 O -0.579275 23 P 1.189591 24 H 0.185944 25 H 0.205670 26 H 0.174260 27 H 0.179902 28 H 0.199348 29 H 0.163351 30 H 0.155623 31 H 0.221053 32 H 0.254851 33 H 0.259581 34 H 0.258701 35 H 0.277438 36 H 0.295657 37 H 0.297190 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.498113 2 C 0.606382 3 C 0.339646 4 C 0.145492 5 C 0.628141 6 C 0.713397 7 C 0.231157 8 C 0.185922 9 C 0.237508 10 C 0.568293 11 N -0.102098 12 N -0.643923 13 N -0.692513 14 N -0.612892 15 N -0.848584 16 O -0.194738 17 O -0.217361 18 O -0.199021 19 O -0.221030 20 O -0.503281 21 O -0.528927 22 O -0.579275 23 P 1.189591 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 H 0.000000 35 H 0.000000 36 H 0.000000 37 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 9562.4825 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1703 Y= -2.4926 Z= 0.1231 Tot= 2.7564 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C10H14N5O7P1\MILO\03-Oct-2006\0 \\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\AMP_3322\\0,1\C,0 ,-1.9110757986,-3.7947423217,-1.9159341698\C,0,-1.2246377525,-1.017419 8167,1.3760594491\C,0,1.5543777253,1.9824330192,-0.2169667022\C,0,-2.4 634709227,-2.3015006238,0.2276939317\C,0,-3.4714608004,-3.0863245743,- 0.3710165243\C,0,-1.2007185589,-2.3631130566,-0.3688466871\C,0,2.25945 10361,0.6938212768,0.182824451\C,0,2.7139659709,-0.1738934791,-1.01038 53268\C,0,1.4813786844,-1.0620279172,-1.2309992478\C,0,1.0400709686,-1 .3084389591,0.2327104932\N,0,-4.7443683802,-3.0978537306,0.0876550411\ N,0,-3.1639844192,-3.8356986261,-1.4480935707\N,0,-0.8701501428,-3.093 7827444,-1.4494696819\N,0,-2.4612050633,-1.452842345,1.3187558186\N,0, -0.4061783905,-1.5181842906,0.3769408036\O,0,3.7957098177,-1.014175932 7,-0.652120141\O,0,1.7653363925,-2.2056379228,-1.9701325844\O,0,0.5393 93357,4.5992960887,2.4166561315\O,0,-0.7927782097,3.956218895,0.294634 9119\O,0,1.4884016189,5.2008511966,0.0883999523\O,0,1.3829082883,-0.14 56510677,0.9620557162\O,0,1.2547375191,2.7139963259,0.9898796208\P,0,0 .7062727749,4.2219085193,0.8643895958\H,0,-1.7134632162,-4.4126337809, -2.7887993381\H,0,-0.8332127631,-0.3221489082,2.1036179476\H,0,2.21028 91675,2.5898721641,-0.8516276794\H,0,0.620792967,1.7785139965,-0.75135 41111\H,0,3.1122247888,0.9514774319,0.8215165409\H,0,2.9465091175,0.42 32203453,-1.9033859871\H,0,0.7038209117,-0.4404396762,-1.7090308792\H, 0,1.5669542811,-2.1820822099,0.6351415783\H,0,-5.3873676604,-3.7740575 77,-0.29666885\H,0,-4.9588032368,-2.6535967425,0.9676361296\H,0,4.5835 655213,-0.4602897083,-0.5390603539\H,0,0.9179737247,-2.7060232727,-2.0 277904161\H,0,0.1122635293,3.8920935185,2.9286175988\H,0,-1.0913875687 ,4.724056839,-0.2210018534\\Version=IA64L-G03RevC.02\State=1-A\HF=-152 1.7615239\RMSD=9.313e-09\Dipole=-1.0408724,-0.0571012,0.2989222\PG=C01 [X(C10H14N5O7P1)]\\@ LET US LEARN TO DREAM, GENTLEMEN, THEN PERHAPS WE SHALL DISCOVER THE TRUTH; BUT LET US BEWARE OF PUBLISHING OUR DREAMS ABROAD BEFORE THEY HAVE BEEN SCRUTINIZED BY OUR VIGILANT INTELLECT ... LET US ALWAYS ALLOW THE FRUIT TO HANG UNTIL IT IS RIPE. UNRIPE FRUIT BRINGS EVEN THE GROWER BUT LITTLE PROFIT; IT DAMAGES THE HEALTH OF THOSE WHO CONSUME IT; IT ENDANGERS PARTICULARLY THE YOUTH WHO CANNOT YET DISTINGUISH BETWEEN RIPE AND UNRIPE FRUIT. -- KEKULE, 1890 Job cpu time: 0 days 0 hours 1 minutes 44.2 seconds. File lengths (MBytes): RWF= 60 Int= 0 D2E= 0 Chk= 23 Scr= 1 Normal termination of Gaussian 03 at Tue Oct 3 21:45:52 2006.